# Supplementary Material (ESI) for New Journal of Chemistry # This journal is © The Royal Society of Chemistry and # The Centre National de la Recherche Scientifique, 2000 # CCDC Number: 440/209 data_global _publ_section_title ; Preparation of hydrosulfido- and hydroselenido-bridged diruthenium comp lexes with pi-arene co-ligand and their conversion into new cubane-type sulfido or selenido clusters ; _publ_contact_author_name 'Yasushi Mizobe' _publ_contact_author_address ; Institute of Industrial Scienece, The University of Tokyo, Roppongi, Minato-ku, Tokyo 106-8558, Japan ; _publ_contact_author_email 'ymizobe@iis.u-tokyo.ac.jp' _publ_contact_author_fax '(+81) 3 (3402) 6303' _publ_requested_journal 'New Journal of Chemistry' data_[{(p-cymene)RuCl}2(SH)2]_(1) #------------------------------------------------------------------------------ _audit_creation_date 'Sat Mar 4 15:34:52 2000' _audit_creation_method 'from TEXRAY.INF file' _audit_update_record ? #------------------------------------------------------------------------------ _computing_data_collection 'Rigaku/AFC Diffractometer Control' _computing_cell_refinement 'Rigaku/AFC Diffractometer Control' _computing_data_reduction 'teXsan' _computing_structure_solution 'DIRDIF92 (PATTY)' _computing_structure_refinement 'teXsan' _computing_publication_material 'teXsan' _computing_molecular_graphics ? #------------------------------------------------------------------------------ _chemical_compound_source ? _chemical_name_common ? _chemical_formula_weight 607.62 _chemical_formula_analytical ? _chemical_formula_sum 'C20 H30 Cl2 S2 Ru2 ' _chemical_formula_moiety 'C20 H30 Cl2 S2 Ru2 ' _chemical_formula_structural ? _chemical_melting_point ? #------------------------------------------------------------------------------ _cell_length_a 9.791(1) _cell_length_b 11.806(1) _cell_length_c 10.532(1) _cell_angle_alpha 90 _cell_angle_beta 112.779(7) _cell_angle_gamma 90 _cell_volume 1122.4(2) _cell_formula_units_Z 2 _cell_measurement_temperature 296.2 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 19.7 _cell_measurement_theta_max 20.0 #------------------------------------------------------------------------------ _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/n ' _symmetry_Int_Tables_number 14 _symmetry_space_group_name_Hall ? loop_ _symmetry_equiv_pos_as_xyz x,y,z 1/2-x,1/2+y,1/2-z -x,-y,-z 1/2+x,1/2-y,1/2+z #------------------------------------------------------------------------------ _exptl_crystal_description 'prismatic' _exptl_crystal_colour 'orange' _exptl_crystal_size_max 0.800 _exptl_crystal_size_mid 0.400 _exptl_crystal_size_min 0.300 _exptl_crystal_density_diffrn 1.798 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 608.00 _exptl_absorpt_coefficient_mu 1.773 _exptl_absorpt_correction_type psi-scan _exptl_absorpt_process_details '(North, Phillips & Mathews, 1968)' _exptl_absorpt_correction_T_min 0.848 _exptl_absorpt_correction_T_max 1.000 _exptl_special_details ; ? ; #------------------------------------------------------------------------------ _diffrn_special_details ; ? ; _diffrn_ambient_temperature 296.2 _diffrn_radiation_wavelength 0.7107 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_source 'Rigaku rotating anode' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'scintillation counter' _diffrn_measurement_device_type 'Rigaku AFC7R' _diffrn_measurement_method \w-2\q _diffrn_standards_number 3 _diffrn_standards_interval_count 150 _diffrn_standards_decay_% -0.12 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l 2 2 -1 1 2 0 2 0 0 _diffrn_reflns_number 2724 _reflns_number_total 2580 _reflns_number_gt 2293 _reflns_observed_expression >3.0sigma(I) _diffrn_reflns_av_R_equivalents 0.018 _diffrn_reflns_av_sigmaI/netI 0.013 _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 -13 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_theta_min 2.72 _diffrn_reflns_theta_max 27.48 _diffrn_reflns_reduction_process 'Lp corrections applied' _diffrn_orient_matrix_UB_11 0.08441 _diffrn_orient_matrix_UB_12 0.02870 _diffrn_orient_matrix_UB_13 0.08279 _diffrn_orient_matrix_UB_21 0.05127 _diffrn_orient_matrix_UB_22 -0.07462 _diffrn_orient_matrix_UB_23 0.00913 _diffrn_orient_matrix_UB_31 0.05017 _diffrn_orient_matrix_UB_32 0.02797 _diffrn_orient_matrix_UB_33 -0.06057 #------------------------------------------------------------------------------ loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_imag _atom_type_scat_source 'C' 'C' 0.003 0.002 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'H' 'H' 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; 'S' 'S' 0.125 0.123 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'Cl' 'Cl' 0.148 0.159 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'Ru' 'Ru' -1.259 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_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_calc_flags _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ru Ru 0.18867(2) 0.05625(1) 0.07289(2) 0.02111(7) Uani 1.00 d . . . Cl Cl 0.25217(8) -0.12165(6) -0.00217(8) 0.0426(2) Uani 1.00 d . . . S S -0.02113(7) 0.05111(6) -0.14310(7) 0.0334(2) Uani 1.00 d . . . C(1) C 0.2965(3) 0.2055(2) 0.0223(3) 0.0287(6) Uani 1.00 d . . . C(2) C 0.1887(3) 0.2388(2) 0.0752(2) 0.0304(6) Uani 1.00 d . . . C(3) C 0.1917(3) 0.2006(2) 0.2020(3) 0.0312(6) Uani 1.00 d . . . C(4) C 0.3035(3) 0.1237(2) 0.2840(2) 0.0303(6) Uani 1.00 d . . . C(5) C 0.4098(3) 0.0884(2) 0.2324(3) 0.0297(6) Uani 1.00 d . . . C(6) C 0.4070(3) 0.1284(2) 0.1033(3) 0.0302(6) Uani 1.00 d . . . C(7) C 0.2896(3) 0.2490(2) -0.1151(3) 0.0388(7) Uani 1.00 d . . . C(8) C 0.3926(7) 0.3511(3) -0.0896(5) 0.073(1) Uani 1.00 d . . . C(9) C 0.3264(5) 0.1614(3) -0.2016(3) 0.0518(10) Uani 1.00 d . . . C(10) C 0.3044(4) 0.0787(3) 0.4166(3) 0.0425(8) Uani 1.00 d . . . H(1) H 0.117(4) 0.279(3) 0.024(4) 0.06(1) Uiso 1.00 d . . . H(2) H 0.129(3) 0.219(2) 0.231(3) 0.023(6) Uiso 1.00 d . . . H(3) H 0.483(4) 0.030(3) 0.279(3) 0.050(9) Uiso 1.00 d . . . H(4) H 0.474(4) 0.102(3) 0.073(3) 0.049(9) Uiso 1.00 d . . . H(5) H 0.183(4) 0.282(3) -0.167(4) 0.052(9) Uiso 1.00 d . . . H(6) H 0.493(9) 0.339(5) -0.024(7) 0.15(1) Uiso 1.00 d . . . H(7) H 0.356(6) 0.400(5) -0.034(5) 0.09(1) Uiso 1.00 d . . . H(8) H 0.380(5) 0.390(4) -0.181(5) 0.07(1) Uiso 1.00 d . . . H(9) H 0.308(4) 0.180(3) -0.297(4) 0.07(1) Uiso 1.00 d . . . H(10) H 0.267(4) 0.106(3) -0.217(3) 0.047(9) Uiso 1.00 d . . . H(11) H 0.443(5) 0.145(4) -0.145(5) 0.08(1) Uiso 1.00 d . . . H(12) H 0.215(6) 0.069(3) 0.416(5) 0.08(1) Uiso 1.00 d . . . H(13) H 0.343(6) 0.132(5) 0.487(6) 0.10(1) Uiso 1.00 d . . . H(14) H 0.363(5) 0.014(5) 0.441(4) 0.08(1) Uiso 1.00 d . . . H(15) H -0.082(5) 0.161(4) -0.158(5) 0.0373 Uiso 0.61 d P . . H(16) H -0.011(8) 0.012(7) -0.256(7) 0.04(1) Uiso 0.39 d P . . 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 0.0183(1) 0.0216(1) 0.0221(1) -0.00086(6) 0.00639(9) -0.00048(6) Cl 0.0460(4) 0.0310(3) 0.0510(4) 0.0044(3) 0.0189(3) -0.0096(3) S 0.0272(3) 0.0427(4) 0.0250(3) -0.0101(2) 0.0044(2) 0.0065(2) C(1) 0.027(1) 0.025(1) 0.033(1) -0.0065(9) 0.0095(9) -0.0018(9) C(2) 0.034(1) 0.021(1) 0.036(1) 0.0020(9) 0.014(1) -0.0010(9) C(3) 0.036(1) 0.026(1) 0.037(1) -0.0007(10) 0.020(1) -0.0091(10) C(4) 0.031(1) 0.032(1) 0.025(1) -0.0092(10) 0.0089(9) -0.0080(9) C(5) 0.020(1) 0.035(1) 0.028(1) -0.0036(10) 0.0027(9) -0.002(1) C(6) 0.019(1) 0.035(1) 0.034(1) -0.0057(9) 0.0087(9) -0.004(1) C(7) 0.042(1) 0.039(1) 0.040(1) 0.003(1) 0.021(1) 0.008(1) C(8) 0.121(4) 0.047(2) 0.077(3) -0.033(2) 0.065(3) -0.003(2) C(9) 0.072(2) 0.053(2) 0.036(2) -0.002(2) 0.028(2) -0.002(1) C(10) 0.047(2) 0.050(2) 0.030(1) -0.006(1) 0.013(1) -0.003(1) #------------------------------------------------------------------------------ _refine_special_details ; Refinement based on F against all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F, conventional R-factors (R) are calculated on F, with F set to zero for negative F. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. thus the refinement was done using all reflections. ; _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo) + 0.00040|Fo|^2^]' _refine_ls_hydrogen_treatment ? _refine_ls_extinction_method 'Zachariasen(1967) type 2 Gaussian isotropic' _refine_ls_extinction_coef 0.033(2) _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _refine_ls_number_reflns 2293 _refine_ls_number_parameters 183 _refine_ls_number_restraints 0 _refine_ls_number_constraints 2 _refine_ls_R_factor_all 0.0210 _refine_ls_R_factor_gt 0.0210 _refine_ls_wR_factor_all ? _refine_ls_wR_factor_ref 0.0364 _refine_ls_wR_factor_gt 0.0364 _refine_ls_goodness_of_fit_all ? _refine_ls_goodness_of_fit_ref 1.631 _refine_ls_shift/su_max 0.0850 _refine_ls_shift/su_mean 0.0040 _refine_diff_density_min -0.62 _refine_diff_density_max 0.61 #------------------------------------------------------------------------------ _geom_special_details ; ? ; 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 Cl 2.4091(8) 1_555 1_555 yes Ru S 2.4040(6) 1_555 1_555 yes Ru S 2.4049(8) 1_555 3_555 yes Ru C(1) 2.223(3) 1_555 1_555 yes Ru C(2) 2.155(3) 1_555 1_555 yes Ru C(3) 2.173(3) 1_555 1_555 yes Ru C(4) 2.215(2) 1_555 1_555 yes Ru C(5) 2.200(2) 1_555 1_555 yes Ru C(6) 2.206(3) 1_555 1_555 yes C(1) C(2) 1.426(4) 1_555 1_555 yes C(1) C(6) 1.418(3) 1_555 1_555 yes C(1) C(7) 1.513(4) 1_555 1_555 yes C(2) C(3) 1.399(4) 1_555 1_555 yes C(3) C(4) 1.428(3) 1_555 1_555 yes C(4) C(5) 1.411(4) 1_555 1_555 yes C(4) C(10) 1.491(4) 1_555 1_555 yes C(5) C(6) 1.429(4) 1_555 1_555 yes C(7) C(8) 1.527(6) 1_555 1_555 yes C(7) C(9) 1.511(6) 1_555 1_555 yes S H(15) 1.41(5) 1_555 1_555 yes S H(16) 1.32(8) 1_555 1_555 yes C(2) H(1) 0.85(4) 1_555 1_555 no C(3) H(2) 0.81(3) 1_555 1_555 no C(5) H(3) 0.98(3) 1_555 1_555 no C(6) H(4) 0.89(3) 1_555 1_555 no C(7) H(5) 1.04(3) 1_555 1_555 no C(8) H(6) 0.97(7) 1_555 1_555 no C(8) H(7) 0.99(5) 1_555 1_555 no C(8) H(8) 1.03(5) 1_555 1_555 no C(9) H(9) 0.98(4) 1_555 1_555 no C(9) H(10) 0.85(4) 1_555 1_555 no C(9) H(11) 1.08(5) 1_555 1_555 no C(10) H(12) 0.88(5) 1_555 1_555 no C(10) H(13) 0.94(6) 1_555 1_555 no C(10) H(14) 0.92(5) 1_555 1_555 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 Cl Ru S 84.38(2) 1_555 1_555 1_555 yes Cl Ru S 86.26(3) 1_555 1_555 3_555 yes Cl Ru C(1) 113.94(8) 1_555 1_555 1_555 yes Cl Ru C(2) 151.23(8) 1_555 1_555 1_555 yes Cl Ru C(3) 161.14(6) 1_555 1_555 1_555 yes Cl Ru C(4) 123.20(7) 1_555 1_555 1_555 yes Cl Ru C(5) 95.64(7) 1_555 1_555 1_555 yes Cl Ru C(6) 91.46(7) 1_555 1_555 1_555 yes S Ru S 80.97(3) 1_555 1_555 3_555 yes S Ru C(1) 96.00(6) 1_555 1_555 1_555 yes S Ru C(2) 91.85(6) 1_555 1_555 1_555 yes S Ru C(3) 114.29(6) 1_555 1_555 1_555 yes S Ru C(4) 151.00(7) 1_555 1_555 1_555 yes S Ru C(5) 162.71(8) 1_555 1_555 1_555 yes S Ru C(6) 124.89(7) 1_555 1_555 1_555 yes S Ru C(1) 159.31(7) 3_555 1_555 1_555 yes S Ru C(2) 121.39(8) 3_555 1_555 1_555 yes S Ru C(3) 93.81(8) 3_555 1_555 1_555 yes S Ru C(4) 91.27(8) 3_555 1_555 1_555 yes S Ru C(5) 116.32(8) 3_555 1_555 1_555 yes S Ru C(6) 153.73(7) 3_555 1_555 1_555 yes C(1) Ru C(2) 38.0(1) 1_555 1_555 1_555 yes C(1) Ru C(3) 68.6(1) 1_555 1_555 1_555 yes C(1) Ru C(4) 81.49(9) 1_555 1_555 1_555 yes C(1) Ru C(5) 68.12(9) 1_555 1_555 1_555 yes C(1) Ru C(6) 37.36(8) 1_555 1_555 1_555 yes C(2) Ru C(3) 37.7(1) 1_555 1_555 1_555 yes C(2) Ru C(4) 68.38(9) 1_555 1_555 1_555 yes C(2) Ru C(5) 79.79(9) 1_555 1_555 1_555 yes C(2) Ru C(6) 67.44(10) 1_555 1_555 1_555 yes C(3) Ru C(4) 37.96(9) 1_555 1_555 1_555 yes C(3) Ru C(5) 67.42(10) 1_555 1_555 1_555 yes C(3) Ru C(6) 80.2(1) 1_555 1_555 1_555 yes C(4) Ru C(5) 37.3(1) 1_555 1_555 1_555 yes C(4) Ru C(6) 68.2(1) 1_555 1_555 1_555 yes C(5) Ru C(6) 37.8(1) 1_555 1_555 1_555 yes Ru S Ru 99.03(3) 1_555 1_555 3_555 yes Ru S H(15) 104(1) 1_555 1_555 1_555 no Ru S H(16) 121(2) 1_555 1_555 1_555 no Ru S H(15) 102(2) 3_555 1_555 1_555 no Ru S H(16) 113(3) 3_555 1_555 1_555 no H(15) S H(16) 113(4) 1_555 1_555 1_555 no Ru C(1) C(2) 68.5(2) 1_555 1_555 1_555 yes Ru C(1) C(6) 70.7(1) 1_555 1_555 1_555 yes Ru C(1) C(7) 130.5(2) 1_555 1_555 1_555 yes C(2) C(1) C(6) 116.7(2) 1_555 1_555 1_555 yes C(2) C(1) C(7) 120.9(2) 1_555 1_555 1_555 yes C(6) C(1) C(7) 122.3(3) 1_555 1_555 1_555 yes Ru C(2) C(1) 73.6(1) 1_555 1_555 1_555 yes Ru C(2) C(3) 71.8(1) 1_555 1_555 1_555 yes Ru C(2) H(1) 124(2) 1_555 1_555 1_555 no C(1) C(2) C(3) 122.6(2) 1_555 1_555 1_555 yes C(1) C(2) H(1) 117(3) 1_555 1_555 1_555 no C(3) C(2) H(1) 119(3) 1_555 1_555 1_555 no Ru C(3) C(2) 70.5(2) 1_555 1_555 1_555 yes Ru C(3) C(4) 72.6(1) 1_555 1_555 1_555 yes Ru C(3) H(2) 127(1) 1_555 1_555 1_555 no C(2) C(3) C(4) 120.7(3) 1_555 1_555 1_555 yes C(2) C(3) H(2) 121(1) 1_555 1_555 1_555 no C(4) C(3) H(2) 117(1) 1_555 1_555 1_555 no Ru C(4) C(3) 69.4(1) 1_555 1_555 1_555 yes Ru C(4) C(5) 70.8(1) 1_555 1_555 1_555 yes Ru C(4) C(10) 129.0(2) 1_555 1_555 1_555 yes C(3) C(4) C(5) 117.5(2) 1_555 1_555 1_555 yes C(3) C(4) C(10) 121.2(3) 1_555 1_555 1_555 yes C(5) C(4) C(10) 121.2(2) 1_555 1_555 1_555 yes Ru C(5) C(4) 71.9(1) 1_555 1_555 1_555 yes Ru C(5) C(6) 71.3(1) 1_555 1_555 1_555 yes Ru C(5) H(3) 125(1) 1_555 1_555 1_555 no C(4) C(5) C(6) 121.6(2) 1_555 1_555 1_555 yes C(4) C(5) H(3) 121(2) 1_555 1_555 1_555 no C(6) C(5) H(3) 116(2) 1_555 1_555 1_555 no Ru C(6) C(1) 72.0(1) 1_555 1_555 1_555 yes Ru C(6) C(5) 70.8(1) 1_555 1_555 1_555 yes Ru C(6) H(4) 128(2) 1_555 1_555 1_555 no C(1) C(6) C(5) 120.9(3) 1_555 1_555 1_555 yes C(1) C(6) H(4) 120(2) 1_555 1_555 1_555 no C(5) C(6) H(4) 118(2) 1_555 1_555 1_555 no C(1) C(7) C(8) 108.5(3) 1_555 1_555 1_555 yes C(1) C(7) C(9) 114.3(3) 1_555 1_555 1_555 yes C(1) C(7) H(5) 107(2) 1_555 1_555 1_555 no C(8) C(7) C(9) 110.6(4) 1_555 1_555 1_555 yes C(8) C(7) H(5) 104(2) 1_555 1_555 1_555 no C(9) C(7) H(5) 110(2) 1_555 1_555 1_555 no C(7) C(8) H(6) 115(3) 1_555 1_555 1_555 no C(7) C(8) H(7) 101(3) 1_555 1_555 1_555 no C(7) C(8) H(8) 110(2) 1_555 1_555 1_555 no H(6) C(8) H(7) 99(5) 1_555 1_555 1_555 no H(6) C(8) H(8) 116(5) 1_555 1_555 1_555 no H(7) C(8) H(8) 111(4) 1_555 1_555 1_555 no C(7) C(9) H(9) 118(2) 1_555 1_555 1_555 no C(7) C(9) H(10) 109(3) 1_555 1_555 1_555 no C(7) C(9) H(11) 103(2) 1_555 1_555 1_555 no H(9) C(9) H(10) 98(3) 1_555 1_555 1_555 no H(9) C(9) H(11) 110(3) 1_555 1_555 1_555 no H(10) C(9) H(11) 117(3) 1_555 1_555 1_555 no C(4) C(10) H(12) 113(3) 1_555 1_555 1_555 no C(4) C(10) H(13) 110(3) 1_555 1_555 1_555 no C(4) C(10) H(14) 109(3) 1_555 1_555 1_555 no H(12) C(10) H(13) 101(4) 1_555 1_555 1_555 no H(12) C(10) H(14) 113(4) 1_555 1_555 1_555 no H(13) C(10) H(14) 108(4) 1_555 1_555 1_555 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 Ru Ru 3.6577(4) 1_555 3_555 yes #------------------------------------------------------------------------------ #===END data_[{(p-cymene)RuCl}(SeH)2]_(2) #------------------------------------------------------------------------------ _audit_creation_date 'Sat Dec 18 17:25:53 1999' _audit_creation_method 'from TEXRAY.INF file' _audit_update_record ? #------------------------------------------------------------------------------ _computing_data_collection 'Rigaku/AFC Diffractometer Control' _computing_cell_refinement 'Rigaku/AFC Diffractometer Control' _computing_data_reduction 'teXsan' _computing_structure_solution 'DIRDIF92 (PATTY)' _computing_structure_refinement 'teXsan' _computing_publication_material 'teXsan' _computing_molecular_graphics ? #------------------------------------------------------------------------------ _chemical_compound_source ? _chemical_name_common ? _chemical_formula_weight 701.42 _chemical_formula_analytical ? _chemical_formula_sum 'C20 H30 Cl2 Ru2 Se2 ' _chemical_formula_moiety 'C20 H30 Cl2 Ru2 Se2 ' _chemical_formula_structural ? _chemical_melting_point ? #------------------------------------------------------------------------------ _cell_length_a 9.9109(7) _cell_length_b 11.9264(8) _cell_length_c 10.5135(5) _cell_angle_alpha 90 _cell_angle_beta 112.183(4) _cell_angle_gamma 90 _cell_volume 1150.7(1) _cell_formula_units_Z 2 _cell_measurement_temperature 296.2 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 19.5 _cell_measurement_theta_max 20.0 #------------------------------------------------------------------------------ _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/n ' _symmetry_Int_Tables_number 14 _symmetry_space_group_name_Hall ? loop_ _symmetry_equiv_pos_as_xyz x,y,z 1/2-x,1/2+y,1/2-z -x,-y,-z 1/2+x,1/2-y,1/2+z #------------------------------------------------------------------------------ _exptl_crystal_description 'prismatic' _exptl_crystal_colour 'red' _exptl_crystal_size_max 0.600 _exptl_crystal_size_mid 0.300 _exptl_crystal_size_min 0.200 _exptl_crystal_density_diffrn 2.024 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 680.00 _exptl_absorpt_coefficient_mu 4.712 _exptl_absorpt_correction_type psi-scan _exptl_absorpt_process_details '(North, Phillips & Mathews, 1968)' _exptl_absorpt_correction_T_min 0.451 _exptl_absorpt_correction_T_max 0.999 _exptl_special_details ; ? ; #------------------------------------------------------------------------------ _diffrn_special_details ; ? ; _diffrn_ambient_temperature 296.2 _diffrn_radiation_wavelength 0.7107 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_source 'Rigaku rotating anode' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'scintillation counter' _diffrn_measurement_device_type 'Rigaku AFC7R' _diffrn_measurement_method \w-2\q _diffrn_standards_number 3 _diffrn_standards_interval_count 150 _diffrn_standards_decay_% 0.11 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l -1 -2 -2 -1 -1 -2 -2 -1 -1 _diffrn_reflns_number 2785 _reflns_number_total 2639 _reflns_number_gt 2219 _reflns_observed_expression >3.0sigma(I) _diffrn_reflns_av_R_equivalents 0.018 _diffrn_reflns_av_sigmaI/netI 0.022 _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 -13 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_theta_min 2.70 _diffrn_reflns_theta_max 27.49 _diffrn_reflns_reduction_process 'Lp corrections applied' _diffrn_orient_matrix_UB_11 -0.06947 _diffrn_orient_matrix_UB_12 0.04786 _diffrn_orient_matrix_UB_13 -0.07394 _diffrn_orient_matrix_UB_21 0.07983 _diffrn_orient_matrix_UB_22 0.02024 _diffrn_orient_matrix_UB_23 -0.03212 _diffrn_orient_matrix_UB_31 -0.02598 _diffrn_orient_matrix_UB_32 -0.06580 _diffrn_orient_matrix_UB_33 -0.06366 #------------------------------------------------------------------------------ loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_imag _atom_type_scat_source 'C' 'C' 0.003 0.002 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'H' 'H' 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; 'Cl' 'Cl' 0.148 0.159 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'Se' 'Se' -0.093 2.226 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'Ru' 'Ru' -1.259 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_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_calc_flags _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ru Ru 0.19362(3) 0.05738(3) 0.07496(3) 0.02272(10) Uani 1.00 d . . . Se Se -0.02008(5) 0.05245(4) -0.15007(4) 0.0361(1) Uani 1.00 d . . . Cl Cl 0.2549(1) -0.11912(10) -0.0015(1) 0.0440(3) Uani 1.00 d . . . C(1) C 0.3004(5) 0.2050(3) 0.0239(4) 0.031(1) Uani 1.00 d . . . C(2) C 0.1934(5) 0.2384(4) 0.0763(4) 0.033(1) Uani 1.00 d . . . C(3) C 0.1960(5) 0.2005(4) 0.2040(5) 0.033(1) Uani 1.00 d . . . C(4) C 0.3075(5) 0.1246(4) 0.2857(4) 0.032(1) Uani 1.00 d . . . C(5) C 0.4115(5) 0.0899(4) 0.2332(4) 0.032(1) Uani 1.00 d . . . C(6) C 0.4088(5) 0.1291(4) 0.1035(4) 0.033(1) Uani 1.00 d . . . C(7) C 0.2941(6) 0.2489(4) -0.1137(5) 0.042(1) Uani 1.00 d . . . C(8) C 0.393(1) 0.3511(6) -0.0882(9) 0.078(3) Uani 1.00 d . . . C(9) C 0.3318(8) 0.1632(5) -0.2003(6) 0.052(2) Uani 1.00 d . . . C(10) C 0.3088(7) 0.0824(5) 0.4200(5) 0.046(1) Uani 1.00 d . . . H(1) H 0.122(6) 0.281(5) 0.019(5) 0.05(1) Uiso 1.00 d . . . H(2) H 0.119(5) 0.219(4) 0.230(4) 0.03(1) Uiso 1.00 d . . . H(3) H 0.475(6) 0.039(4) 0.273(5) 0.03(1) Uiso 1.00 d . . . H(4) H 0.469(6) 0.100(4) 0.069(5) 0.03(1) Uiso 1.00 d . . . H(5) H 0.199(6) 0.273(4) -0.165(5) 0.04(1) Uiso 1.00 d . . . H(6) H 0.50(1) 0.334(8) -0.03(1) 0.15(1) Uiso 1.00 d . . . H(7) H 0.371(8) 0.406(6) -0.038(7) 0.07(2) Uiso 1.00 d . . . H(8) H 0.38(1) 0.388(9) -0.17(1) 0.14(1) Uiso 1.00 d . . . H(9) H 0.312(8) 0.191(6) -0.288(7) 0.08(2) Uiso 1.00 d . . . H(10) H 0.278(7) 0.088(5) -0.215(6) 0.06(1) Uiso 1.00 d . . . H(11) H 0.424(8) 0.131(5) -0.155(7) 0.07(2) Uiso 1.00 d . . . H(12) H 0.213(9) 0.074(6) 0.422(7) 0.08(2) Uiso 1.00 d . . . H(13) H 0.352(7) 0.138(5) 0.485(6) 0.05(1) Uiso 1.00 d . . . H(14) H 0.355(7) 0.008(6) 0.444(6) 0.06(1) Uiso 1.00 d . . . H(15) H -0.086(6) 0.160(5) -0.148(6) 0.06(1) Uiso 1.00 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_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Ru 0.0200(2) 0.0216(2) 0.0247(2) -0.0009(1) 0.0063(1) -0.0008(1) Se 0.0297(3) 0.0452(3) 0.0274(2) -0.0117(2) 0.0037(2) 0.0076(2) Cl 0.0476(7) 0.0316(6) 0.0525(7) 0.0066(5) 0.0185(5) -0.0094(5) C(1) 0.028(2) 0.028(2) 0.039(2) -0.008(2) 0.015(2) -0.002(2) C(2) 0.036(2) 0.023(2) 0.039(2) -0.002(2) 0.012(2) -0.001(2) C(3) 0.036(2) 0.027(2) 0.037(2) -0.003(2) 0.015(2) -0.007(2) C(4) 0.031(2) 0.033(2) 0.029(2) -0.011(2) 0.007(2) -0.009(2) C(5) 0.021(2) 0.035(2) 0.032(2) -0.006(2) 0.002(2) -0.001(2) C(6) 0.022(2) 0.039(2) 0.035(2) -0.006(2) 0.009(2) -0.008(2) C(7) 0.043(3) 0.044(3) 0.043(2) 0.005(2) 0.020(2) 0.011(2) C(8) 0.130(7) 0.051(4) 0.079(5) -0.031(4) 0.070(5) -0.001(3) C(9) 0.064(4) 0.058(3) 0.039(3) 0.000(3) 0.024(3) 0.003(3) C(10) 0.052(3) 0.051(3) 0.032(2) -0.010(3) 0.013(2) -0.006(2) #------------------------------------------------------------------------------ _refine_special_details ; Refinement based on F against all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F, conventional R-factors (R) are calculated on F, with F set to zero for negative F. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. thus the refinement was done using all reflections. ; _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo) + 0.00040|Fo|^2^]' _refine_ls_hydrogen_treatment refall _refine_ls_extinction_method 'Zachariasen(1967) type 2 Gaussian isotropic' _refine_ls_extinction_coef 0.043(2) _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _refine_ls_number_reflns 2219 _refine_ls_number_parameters 179 _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_R_factor_all 0.0359 _refine_ls_R_factor_gt 0.0359 _refine_ls_wR_factor_all ? _refine_ls_wR_factor_ref 0.0455 _refine_ls_wR_factor_gt 0.0455 _refine_ls_goodness_of_fit_all ? _refine_ls_goodness_of_fit_ref 1.778 _refine_ls_shift/su_max 0.1630 _refine_ls_shift/su_mean 0.0120 _refine_diff_density_min -1.08 _refine_diff_density_max 1.05 #------------------------------------------------------------------------------ _geom_special_details ; ? ; 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 Se 2.5105(5) 1_555 1_555 yes Ru Se 2.5146(5) 1_555 3_555 yes Ru Cl 2.411(1) 1_555 1_555 yes Ru C(1) 2.222(4) 1_555 1_555 yes Ru C(2) 2.159(4) 1_555 1_555 yes Ru C(3) 2.174(4) 1_555 1_555 yes Ru C(4) 2.222(4) 1_555 1_555 yes Ru C(5) 2.206(4) 1_555 1_555 yes Ru C(6) 2.210(4) 1_555 1_555 yes C(1) C(2) 1.423(6) 1_555 1_555 yes C(1) C(6) 1.412(6) 1_555 1_555 yes C(1) C(7) 1.518(6) 1_555 1_555 yes C(2) C(3) 1.408(6) 1_555 1_555 yes C(3) C(4) 1.436(6) 1_555 1_555 yes C(4) C(5) 1.404(6) 1_555 1_555 yes C(4) C(10) 1.494(7) 1_555 1_555 yes C(5) C(6) 1.432(6) 1_555 1_555 yes C(7) C(8) 1.525(9) 1_555 1_555 yes C(7) C(9) 1.506(8) 1_555 1_555 yes Se H(15) 1.44(6) 1_555 1_555 yes C(2) H(1) 0.90(6) 1_555 1_555 no C(3) H(2) 0.93(5) 1_555 1_555 no C(5) H(3) 0.86(5) 1_555 1_555 no C(6) H(4) 0.88(5) 1_555 1_555 no C(7) H(5) 0.94(5) 1_555 1_555 no C(8) H(6) 1.0(1) 1_555 1_555 no C(8) H(7) 0.92(7) 1_555 1_555 no C(8) H(8) 0.9(1) 1_555 1_555 no C(9) H(9) 0.93(7) 1_555 1_555 no C(9) H(10) 1.02(6) 1_555 1_555 no C(9) H(11) 0.94(7) 1_555 1_555 no C(10) H(12) 0.96(8) 1_555 1_555 no C(10) H(13) 0.93(6) 1_555 1_555 no C(10) H(14) 0.99(7) 1_555 1_555 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 Ru Se 81.38(2) 1_555 1_555 3_555 yes Se Ru Cl 83.94(3) 1_555 1_555 1_555 yes Se Ru C(1) 95.8(1) 1_555 1_555 1_555 yes Se Ru C(2) 91.5(1) 1_555 1_555 1_555 yes Se Ru C(3) 114.4(1) 1_555 1_555 1_555 yes Se Ru C(4) 151.4(1) 1_555 1_555 1_555 yes Se Ru C(5) 162.2(1) 1_555 1_555 1_555 yes Se Ru C(6) 124.4(1) 1_555 1_555 1_555 yes Se Ru Cl 86.46(4) 3_555 1_555 1_555 yes Se Ru C(1) 159.0(1) 3_555 1_555 1_555 yes Se Ru C(2) 121.1(1) 3_555 1_555 1_555 yes Se Ru C(3) 93.5(1) 3_555 1_555 1_555 yes Se Ru C(4) 91.4(1) 3_555 1_555 1_555 yes Se Ru C(5) 116.5(1) 3_555 1_555 1_555 yes Se Ru C(6) 153.9(1) 3_555 1_555 1_555 yes Cl Ru C(1) 114.1(1) 1_555 1_555 1_555 yes Cl Ru C(2) 151.2(1) 1_555 1_555 1_555 yes Cl Ru C(3) 161.5(1) 1_555 1_555 1_555 yes Cl Ru C(4) 123.4(1) 1_555 1_555 1_555 yes Cl Ru C(5) 96.1(1) 1_555 1_555 1_555 yes Cl Ru C(6) 91.8(1) 1_555 1_555 1_555 yes C(1) Ru C(2) 37.9(2) 1_555 1_555 1_555 yes C(1) Ru C(3) 68.6(2) 1_555 1_555 1_555 yes C(1) Ru C(4) 81.1(2) 1_555 1_555 1_555 yes C(1) Ru C(5) 67.8(2) 1_555 1_555 1_555 yes C(1) Ru C(6) 37.2(2) 1_555 1_555 1_555 yes C(2) Ru C(3) 37.9(2) 1_555 1_555 1_555 yes C(2) Ru C(4) 68.5(2) 1_555 1_555 1_555 yes C(2) Ru C(5) 79.8(2) 1_555 1_555 1_555 yes C(2) Ru C(6) 67.4(2) 1_555 1_555 1_555 yes C(3) Ru C(4) 38.1(2) 1_555 1_555 1_555 yes C(3) Ru C(5) 67.3(2) 1_555 1_555 1_555 yes C(3) Ru C(6) 80.1(2) 1_555 1_555 1_555 yes C(4) Ru C(5) 37.0(2) 1_555 1_555 1_555 yes C(4) Ru C(6) 67.9(2) 1_555 1_555 1_555 yes C(5) Ru C(6) 37.8(2) 1_555 1_555 1_555 yes Ru Se Ru 98.62(2) 1_555 1_555 3_555 yes Ru Se H(15) 101(2) 1_555 1_555 1_555 no Ru Se H(15) 95(2) 3_555 1_555 1_555 no Ru C(1) C(2) 68.7(2) 1_555 1_555 1_555 yes Ru C(1) C(6) 71.0(2) 1_555 1_555 1_555 yes Ru C(1) C(7) 130.7(3) 1_555 1_555 1_555 yes C(2) C(1) C(6) 117.5(4) 1_555 1_555 1_555 yes C(2) C(1) C(7) 120.2(4) 1_555 1_555 1_555 yes C(6) C(1) C(7) 122.3(4) 1_555 1_555 1_555 yes Ru C(2) C(1) 73.4(2) 1_555 1_555 1_555 yes Ru C(2) C(3) 71.7(2) 1_555 1_555 1_555 yes Ru C(2) H(1) 124(3) 1_555 1_555 1_555 no C(1) C(2) C(3) 122.1(4) 1_555 1_555 1_555 yes C(1) C(2) H(1) 114(3) 1_555 1_555 1_555 no C(3) C(2) H(1) 123(3) 1_555 1_555 1_555 no Ru C(3) C(2) 70.4(3) 1_555 1_555 1_555 yes Ru C(3) C(4) 72.8(2) 1_555 1_555 1_555 yes Ru C(3) H(2) 123(2) 1_555 1_555 1_555 no C(2) C(3) C(4) 120.4(4) 1_555 1_555 1_555 yes C(2) C(3) H(2) 118(2) 1_555 1_555 1_555 no C(4) C(3) H(2) 120(2) 1_555 1_555 1_555 no Ru C(4) C(3) 69.2(2) 1_555 1_555 1_555 yes Ru C(4) C(5) 70.9(2) 1_555 1_555 1_555 yes Ru C(4) C(10) 129.8(3) 1_555 1_555 1_555 yes C(3) C(4) C(5) 117.6(4) 1_555 1_555 1_555 yes C(3) C(4) C(10) 120.6(4) 1_555 1_555 1_555 yes C(5) C(4) C(10) 121.8(4) 1_555 1_555 1_555 yes Ru C(5) C(4) 72.1(2) 1_555 1_555 1_555 yes Ru C(5) C(6) 71.2(2) 1_555 1_555 1_555 yes Ru C(5) H(3) 124(3) 1_555 1_555 1_555 no C(4) C(5) C(6) 121.7(4) 1_555 1_555 1_555 yes C(4) C(5) H(3) 121(3) 1_555 1_555 1_555 no C(6) C(5) H(3) 116(3) 1_555 1_555 1_555 no Ru C(6) C(1) 71.9(2) 1_555 1_555 1_555 yes Ru C(6) C(5) 70.9(2) 1_555 1_555 1_555 yes Ru C(6) H(4) 124(3) 1_555 1_555 1_555 no C(1) C(6) C(5) 120.7(4) 1_555 1_555 1_555 yes C(1) C(6) H(4) 119(3) 1_555 1_555 1_555 no C(5) C(6) H(4) 119(3) 1_555 1_555 1_555 no C(1) C(7) C(8) 108.4(5) 1_555 1_555 1_555 yes C(1) C(7) C(9) 114.3(4) 1_555 1_555 1_555 yes C(1) C(7) H(5) 108(3) 1_555 1_555 1_555 no C(8) C(7) C(9) 111.0(5) 1_555 1_555 1_555 yes C(8) C(7) H(5) 107(3) 1_555 1_555 1_555 no C(9) C(7) H(5) 106(3) 1_555 1_555 1_555 no C(7) C(8) H(6) 113(5) 1_555 1_555 1_555 no C(7) C(8) H(7) 112(4) 1_555 1_555 1_555 no C(7) C(8) H(8) 111(6) 1_555 1_555 1_555 no H(6) C(8) H(7) 102(7) 1_555 1_555 1_555 no H(6) C(8) H(8) 113(9) 1_555 1_555 1_555 no H(7) C(8) H(8) 103(7) 1_555 1_555 1_555 no C(7) C(9) H(9) 110(4) 1_555 1_555 1_555 no C(7) C(9) H(10) 116(3) 1_555 1_555 1_555 no C(7) C(9) H(11) 112(4) 1_555 1_555 1_555 no H(9) C(9) H(10) 105(5) 1_555 1_555 1_555 no H(9) C(9) H(11) 116(6) 1_555 1_555 1_555 no H(10) C(9) H(11) 94(5) 1_555 1_555 1_555 no C(4) C(10) H(12) 113(4) 1_555 1_555 1_555 no C(4) C(10) H(13) 106(3) 1_555 1_555 1_555 no C(4) C(10) H(14) 112(3) 1_555 1_555 1_555 no H(12) C(10) H(13) 104(5) 1_555 1_555 1_555 no H(12) C(10) H(14) 105(5) 1_555 1_555 1_555 no H(13) C(10) H(14) 114(5) 1_555 1_555 1_555 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 Ru Ru 3.8104(6) 1_555 3_555 ? #------------------------------------------------------------------------------ #===END data_[(p-cymene)RuS]4.toluene_(4) #------------------------------------------------------------------------------ _audit_creation_date 'Sat Nov 27 20:17:03 1999' _audit_creation_method 'from TEXRAY.INF file' _audit_update_record ? #------------------------------------------------------------------------------ _computing_data_collection 'Rigaku/AFC Diffractometer Control' _computing_cell_refinement 'Rigaku/AFC Diffractometer Control' _computing_data_reduction 'teXsan' _computing_structure_solution 'DIRDIF92 (PATTY)' _computing_structure_refinement 'teXsan' _computing_publication_material 'teXsan' _computing_molecular_graphics ? #------------------------------------------------------------------------------ _chemical_compound_source ? _chemical_name_common ? _chemical_formula_weight 1161.54 _chemical_formula_analytical ? _chemical_formula_sum 'C47 H64 S4 Ru4 ' _chemical_formula_moiety '?' _chemical_formula_structural ? _chemical_melting_point ? #------------------------------------------------------------------------------ _cell_length_a 18.022(1) _cell_length_b 16.351(1) _cell_length_c 18.111(2) _cell_angle_alpha 90 _cell_angle_beta 118.101(5) _cell_angle_gamma 90 _cell_volume 4708.0(7) _cell_formula_units_Z 4 _cell_measurement_temperature 296.2 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 19.9 _cell_measurement_theta_max 20.0 #------------------------------------------------------------------------------ _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/a ' _symmetry_Int_Tables_number 14 _symmetry_space_group_name_Hall ? loop_ _symmetry_equiv_pos_as_xyz x,y,z 1/2-x,1/2+y,-z -x,-y,-z 1/2+x,1/2-y,z #------------------------------------------------------------------------------ _exptl_crystal_description 'prismatic' _exptl_crystal_colour 'red' _exptl_crystal_size_max 0.600 _exptl_crystal_size_mid 0.500 _exptl_crystal_size_min 0.400 _exptl_crystal_density_diffrn 1.639 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2344.00 _exptl_absorpt_coefficient_mu 1.468 _exptl_absorpt_correction_type psi-scan _exptl_absorpt_process_details '(North, Phillips & Mathews, 1968)' _exptl_absorpt_correction_T_min 0.893 _exptl_absorpt_correction_T_max 0.997 _exptl_special_details ; ? ; #------------------------------------------------------------------------------ _diffrn_special_details ; ? ; _diffrn_ambient_temperature 296.2 _diffrn_radiation_wavelength 0.7107 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_source 'Rigaku rotating anode' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'scintillation counter' _diffrn_measurement_device_type 'Rigaku AFC7R' _diffrn_measurement_method \w-2\q _diffrn_standards_number 3 _diffrn_standards_interval_count 150 _diffrn_standards_decay_% 0.05 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l -2 2 -1 -1 1 -3 1 3 -2 _diffrn_reflns_number 11172 _reflns_number_total 10827 _reflns_number_gt 7284 _reflns_observed_expression >3.0sigma(I) _diffrn_reflns_av_R_equivalents 0.030 _diffrn_reflns_av_sigmaI/netI 0.043 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 23 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_theta_min 2.52 _diffrn_reflns_theta_max 27.50 _diffrn_reflns_reduction_process 'Lp corrections applied' _diffrn_orient_matrix_UB_11 0.00710 _diffrn_orient_matrix_UB_12 0.02891 _diffrn_orient_matrix_UB_13 -0.04493 _diffrn_orient_matrix_UB_21 -0.02700 _diffrn_orient_matrix_UB_22 -0.04709 _diffrn_orient_matrix_UB_23 -0.03872 _diffrn_orient_matrix_UB_31 -0.05636 _diffrn_orient_matrix_UB_32 0.02621 _diffrn_orient_matrix_UB_33 -0.02001 #------------------------------------------------------------------------------ loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_imag _atom_type_scat_source 'C' 'C' 0.003 0.002 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'H' 'H' 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; 'S' 'S' 0.125 0.123 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'RuRu' -1.259 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_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_calc_flags _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ru(1) Ru 0.03005(3) 0.20222(3) 0.18534(3) 0.0314(1) Uani 1.00 d . . . Ru(2) Ru 0.17654(3) 0.03654(3) 0.21269(3) 0.0314(1) Uani 1.00 d . . . Ru(3) Ru 0.06738(3) 0.04299(3) 0.33857(3) 0.0308(1) Uani 1.00 d . . . Ru(4) Ru 0.22953(3) 0.19139(3) 0.37365(3) 0.0338(1) Uani 1.00 d . . . S(1) S 0.20767(8) 0.04627(8) 0.35605(8) 0.0344(3) Uani 1.00 d . . . S(2) S 0.08312(8) 0.18697(8) 0.33244(8) 0.0315(3) Uani 1.00 d . . . S(3) S 0.17562(9) 0.18189(8) 0.22520(9) 0.0346(4) Uani 1.00 d . . . S(4) S 0.03598(8) 0.05524(8) 0.19406(8) 0.0306(3) Uani 1.00 d . . . C(1) C -0.1075(4) 0.2112(3) 0.1000(4) 0.045(2) Uani 1.00 d . . . C(2) C -0.0851(4) 0.2689(4) 0.1635(4) 0.047(2) Uani 1.00 d . . . C(3) C -0.0200(4) 0.3258(3) 0.1802(4) 0.049(2) Uani 1.00 d . . . C(4) C 0.0245(4) 0.3263(4) 0.1347(4) 0.053(2) Uani 1.00 d . . . C(5) C 0.0007(5) 0.2685(4) 0.0689(4) 0.059(2) Uani 1.00 d . . . C(6) C -0.0635(4) 0.2127(4) 0.0523(4) 0.054(2) Uani 1.00 d . . . C(7) C -0.1740(4) 0.1462(4) 0.0809(5) 0.071(2) Uani 1.00 d . . . C(8) C -0.1965(5) 0.1341(5) 0.1502(7) 0.099(4) Uani 1.00 d . . . C(9) C -0.2518(5) 0.1647(6) -0.0011(6) 0.110(3) Uani 1.00 d . . . C(10) C 0.0955(5) 0.3840(4) 0.1535(6) 0.085(3) Uani 1.00 d . . . C(11) C 0.1980(4) 0.0376(4) 0.1002(4) 0.043(2) Uani 1.00 d . . . C(12) C 0.2767(4) 0.0351(4) 0.1759(4) 0.047(2) Uani 1.00 d . . . C(13) C 0.2942(4) -0.0257(4) 0.2359(4) 0.048(2) Uani 1.00 d . . . C(14) C 0.2356(4) -0.0886(4) 0.2252(4) 0.047(2) Uani 1.00 d . . . C(15) C 0.1581(4) -0.0857(3) 0.1522(4) 0.045(2) Uani 1.00 d . . . C(16) C 0.1388(3) -0.0231(3) 0.0897(3) 0.041(2) Uani 1.00 d . . . C(17) C 0.1817(4) 0.1063(4) 0.0387(4) 0.052(2) Uani 1.00 d . . . C(18) C 0.0913(5) 0.1208(4) -0.0197(4) 0.069(3) Uani 1.00 d . . . C(19) C 0.2330(5) 0.0916(5) -0.0082(5) 0.074(3) Uani 1.00 d . . . C(20) C 0.2551(5) -0.1516(4) 0.2903(5) 0.072(3) Uani 1.00 d . . . C(21) C 0.0007(4) -0.0763(3) 0.3282(4) 0.042(2) Uani 1.00 d . . . C(22) C 0.0792(4) -0.0763(3) 0.4007(4) 0.047(2) Uani 1.00 d . . . C(23) C 0.1026(4) -0.0138(4) 0.4613(4) 0.050(2) Uani 1.00 d . . . C(24) C 0.0478(5) 0.0524(4) 0.4503(4) 0.056(2) Uani 1.00 d . . . C(25) C -0.0317(4) 0.0525(4) 0.3768(5) 0.053(2) Uani 1.00 d . . . C(26) C -0.0542(4) -0.0095(4) 0.3173(4) 0.048(2) Uani 1.00 d . . . C(27) C -0.0278(4) -0.1416(4) 0.2616(4) 0.055(2) Uani 1.00 d . . . C(28) C 0.0416(6) -0.1840(5) 0.2548(5) 0.084(3) Uani 1.00 d . . . C(29) C -0.0859(6) -0.2029(5) 0.2718(7) 0.112(4) Uani 1.00 d . . . C(30) C 0.0716(5) 0.1224(5) 0.5104(5) 0.077(3) Uani 1.00 d . . . C(31) C 0.3697(3) 0.1901(4) 0.4497(4) 0.045(2) Uani 1.00 d . . . C(32) C 0.3315(4) 0.1812(4) 0.5028(4) 0.057(2) Uani 1.00 d . . . C(33) C 0.2732(4) 0.2405(5) 0.5012(4) 0.061(2) Uani 1.00 d . . . C(34) C 0.2492(4) 0.3077(4) 0.4449(4) 0.058(2) Uani 1.00 d . . . C(35) C 0.2863(4) 0.3156(4) 0.3929(4) 0.051(2) Uani 1.00 d . . . C(36) C 0.3462(4) 0.2558(4) 0.3950(4) 0.046(2) Uani 1.00 d . . . C(37) C 0.4311(4) 0.1237(4) 0.4527(4) 0.057(2) Uani 1.00 d . . . C(38) C 0.4475(4) 0.1251(5) 0.3778(5) 0.073(3) Uani 1.00 d . . . C(39) C 0.5134(5) 0.1292(5) 0.5340(5) 0.083(3) Uani 1.00 d . . . C(40) C 0.1846(5) 0.3673(5) 0.4421(6) 0.086(3) Uani 1.00 d . . . C(41b) C 0.4482(8) 0.0857(10) 0.7923(8) 0.1594 Uiso 0.50 d P . . C(41a) C 0.3916(7) 0.1108(8) 0.8297(8) 0.1382 Uiso 0.50 d P . . C(42b) C 0.4491(10) 0.105(1) 0.8677(8) 0.1594 Uiso 0.50 d P . . C(42a) C 0.3502(7) 0.095(1) 0.7439(8) 0.1382 Uiso 0.50 d P . . C(43b) C 0.374(1) 0.114(1) 0.871(1) 0.1594 Uiso 0.50 d P . . C(43a) C 0.396(1) 0.070(1) 0.7034(8) 0.1382 Uiso 0.50 d P . . C(44b) C 0.2972(10) 0.104(1) 0.798(1) 0.1594 Uiso 0.50 d P . . C(44a) C 0.483(1) 0.062(1) 0.749(1) 0.1382 Uiso 0.50 d P . . C(45b) C 0.2963(8) 0.085(1) 0.723(1) 0.1594 Uiso 0.50 d P . . C(45a) C 0.5245(7) 0.078(1) 0.834(1) 0.1382 Uiso 0.50 d P . . C(46b) C 0.3718(10) 0.075(1) 0.7198(8) 0.1594 Uiso 0.50 d P . . C(46a) C 0.4788(7) 0.102(1) 0.8749(7) 0.1382 Uiso 0.50 d P . . C(47b) C 0.5316(10) 0.076(2) 0.789(1) 0.1594 Uiso 0.50 d P . . C(47a) C 0.341(1) 0.138(1) 0.874(1) 0.1382 Uiso 0.50 d P . . H(1) H -0.1138 0.2701 0.1960 0.0565 Uiso 1.00 calc . . . H(2) H -0.0062 0.3648 0.2236 0.0584 Uiso 1.00 calc . . . H(3) H 0.0289 0.2680 0.0358 0.0707 Uiso 1.00 calc . . . H(4) H -0.0783 0.1746 0.0079 0.0648 Uiso 1.00 calc . . . H(5) H -0.1516 0.0959 0.0739 0.0852 Uiso 1.00 calc . . . H(6) H -0.2189 0.1835 0.1591 0.1186 Uiso 1.00 calc . . . H(7) H -0.2373 0.0919 0.1352 0.1186 Uiso 1.00 calc . . . H(8) H -0.1476 0.1193 0.2001 0.1186 Uiso 1.00 calc . . . H(9) H -0.2741 0.2162 0.0027 0.1325 Uiso 1.00 calc . . . H(10) H -0.2372 0.1661 -0.0451 0.1325 Uiso 1.00 calc . . . H(11) H -0.2927 0.1233 -0.0123 0.1325 Uiso 1.00 calc . . . H(12) H 0.1387 0.3753 0.2091 0.1014 Uiso 1.00 calc . . . H(13) H 0.1170 0.3748 0.1154 0.1014 Uiso 1.00 calc . . . H(14) H 0.0757 0.4387 0.1480 0.1014 Uiso 1.00 calc . . . H(15) H 0.3178 0.0758 0.1854 0.0570 Uiso 1.00 calc . . . H(16) H 0.3469 -0.0250 0.2854 0.0579 Uiso 1.00 calc . . . H(17) H 0.1169 -0.1262 0.1437 0.0545 Uiso 1.00 calc . . . H(18) H 0.0855 -0.0229 0.0410 0.0487 Uiso 1.00 calc . . . H(19) H 0.2029 0.1549 0.0705 0.0620 Uiso 1.00 calc . . . H(20) H 0.0628 0.1340 0.0114 0.0829 Uiso 1.00 calc . . . H(21) H 0.0860 0.1648 -0.0561 0.0829 Uiso 1.00 calc . . . H(22) H 0.0674 0.0728 -0.0517 0.0829 Uiso 1.00 calc . . . H(23) H 0.2156 0.0416 -0.0385 0.0884 Uiso 1.00 calc . . . H(24) H 0.2236 0.1354 -0.0462 0.0884 Uiso 1.00 calc . . . H(25) H 0.2910 0.0887 0.0308 0.0884 Uiso 1.00 calc . . . H(26) H 0.2097 -0.1891 0.2723 0.0867 Uiso 1.00 calc . . . H(27) H 0.3048 -0.1800 0.2997 0.0867 Uiso 1.00 calc . . . H(28) H 0.2635 -0.1262 0.3408 0.0867 Uiso 1.00 calc . . . H(29) H 0.1175 -0.1197 0.4092 0.0568 Uiso 1.00 calc . . . H(30) H 0.1558 -0.0162 0.5101 0.0602 Uiso 1.00 calc . . . H(31) H -0.0703 0.0956 0.3682 0.0639 Uiso 1.00 calc . . . H(32) H -0.1073 -0.0072 0.2684 0.0576 Uiso 1.00 calc . . . H(33) H -0.0604 -0.1148 0.2096 0.0658 Uiso 1.00 calc . . . H(34) H 0.0766 -0.2110 0.3060 0.1002 Uiso 1.00 calc . . . H(35) H 0.0188 -0.2230 0.2108 0.1002 Uiso 1.00 calc . . . H(36) H 0.0739 -0.1451 0.2432 0.1002 Uiso 1.00 calc . . . H(37) H -0.1336 -0.1752 0.2687 0.1348 Uiso 1.00 calc . . . H(38) H -0.1036 -0.2426 0.2285 0.1348 Uiso 1.00 calc . . . H(39) H -0.0566 -0.2292 0.3247 0.1348 Uiso 1.00 calc . . . H(40) H 0.1256 0.1127 0.5564 0.0924 Uiso 1.00 calc . . . H(41) H 0.0728 0.1715 0.4830 0.0924 Uiso 1.00 calc . . . H(42) H 0.0314 0.1275 0.5301 0.0924 Uiso 1.00 calc . . . H(43) H 0.3451 0.1355 0.5392 0.0680 Uiso 1.00 calc . . . H(44) H 0.2499 0.2352 0.5384 0.0731 Uiso 1.00 calc . . . H(45) H 0.2721 0.3607 0.3557 0.0614 Uiso 1.00 calc . . . H(46) H 0.3699 0.2616 0.3582 0.0558 Uiso 1.00 calc . . . H(47) H 0.4063 0.0723 0.4524 0.0686 Uiso 1.00 calc . . . H(48) H 0.4861 0.0829 0.3835 0.0873 Uiso 1.00 calc . . . H(49) H 0.3962 0.1168 0.3280 0.0873 Uiso 1.00 calc . . . H(50) H 0.4706 0.1766 0.3752 0.0873 Uiso 1.00 calc . . . H(51) H 0.5025 0.1237 0.5801 0.1002 Uiso 1.00 calc . . . H(52) H 0.5501 0.0866 0.5356 0.1002 Uiso 1.00 calc . . . H(53) H 0.5391 0.1806 0.5369 0.1002 Uiso 1.00 calc . . . H(54) H 0.2081 0.4207 0.4541 0.1027 Uiso 1.00 calc . . . H(55) H 0.1372 0.3667 0.3879 0.1027 Uiso 1.00 calc . . . H(56) H 0.1676 0.3523 0.4825 0.1027 Uiso 1.00 calc . . . 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) 0.0364(2) 0.0257(2) 0.0318(2) 0.0021(2) 0.0159(2) -0.0001(2) Ru(2) 0.0322(2) 0.0307(2) 0.0345(2) -0.0004(2) 0.0184(2) -0.0051(2) Ru(3) 0.0346(2) 0.0280(2) 0.0343(2) 0.0004(2) 0.0200(2) 0.0026(2) Ru(4) 0.0313(2) 0.0357(2) 0.0337(2) -0.0053(2) 0.0147(2) -0.0070(2) S(1) 0.0343(7) 0.0342(7) 0.0346(7) 0.0031(6) 0.0160(6) 0.0001(6) S(2) 0.0340(7) 0.0301(7) 0.0326(7) -0.0003(5) 0.0175(6) -0.0017(5) S(3) 0.0392(7) 0.0320(7) 0.0375(8) -0.0047(6) 0.0222(6) -0.0042(6) S(4) 0.0310(6) 0.0269(6) 0.0338(7) -0.0004(5) 0.0151(5) -0.0021(5) C(1) 0.039(3) 0.036(3) 0.044(3) 0.010(3) 0.008(3) 0.001(3) C(2) 0.045(3) 0.049(4) 0.047(4) 0.017(3) 0.021(3) 0.002(3) C(3) 0.057(4) 0.033(3) 0.048(4) 0.008(3) 0.018(3) -0.007(3) C(4) 0.062(4) 0.032(3) 0.067(4) 0.005(3) 0.032(4) 0.009(3) C(5) 0.087(5) 0.048(4) 0.050(4) 0.025(4) 0.040(4) 0.021(3) C(6) 0.058(4) 0.056(4) 0.032(3) 0.018(3) 0.008(3) -0.005(3) C(7) 0.037(4) 0.043(4) 0.104(6) 0.009(3) 0.010(4) -0.006(4) C(8) 0.069(6) 0.082(6) 0.142(9) -0.009(5) 0.046(6) 0.023(6) C(9) 0.054(5) 0.092(6) 0.118(7) 0.008(5) -0.016(5) -0.029(6) C(10) 0.083(6) 0.050(5) 0.131(8) 0.005(4) 0.059(6) 0.023(5) C(11) 0.051(3) 0.046(3) 0.046(3) -0.001(3) 0.035(3) -0.011(3) C(12) 0.043(3) 0.060(4) 0.052(4) -0.006(3) 0.032(3) -0.016(3) C(13) 0.036(3) 0.057(4) 0.057(4) 0.010(3) 0.026(3) -0.004(3) C(14) 0.055(4) 0.037(3) 0.058(4) 0.012(3) 0.035(3) -0.002(3) C(15) 0.053(4) 0.036(3) 0.058(4) -0.007(3) 0.035(3) -0.016(3) C(16) 0.042(3) 0.042(3) 0.042(3) -0.005(3) 0.023(3) -0.013(3) C(17) 0.074(5) 0.043(4) 0.049(4) -0.014(3) 0.038(4) -0.012(3) C(18) 0.088(6) 0.069(5) 0.052(4) 0.003(4) 0.034(4) 0.005(4) C(19) 0.099(6) 0.080(5) 0.070(5) -0.012(5) 0.062(5) -0.005(4) C(20) 0.072(5) 0.056(5) 0.093(6) 0.024(4) 0.043(5) 0.011(4) C(21) 0.045(3) 0.037(3) 0.047(3) -0.004(3) 0.024(3) 0.008(3) C(22) 0.064(4) 0.035(3) 0.053(4) 0.008(3) 0.037(3) 0.017(3) C(23) 0.060(4) 0.053(4) 0.037(3) -0.007(3) 0.022(3) 0.008(3) C(24) 0.090(5) 0.046(4) 0.059(4) -0.011(4) 0.057(4) 0.001(3) C(25) 0.062(4) 0.047(4) 0.079(5) 0.008(3) 0.057(4) 0.009(3) C(26) 0.041(3) 0.043(3) 0.065(4) -0.004(3) 0.028(3) 0.007(3) C(27) 0.064(4) 0.049(4) 0.051(4) -0.007(3) 0.027(3) 0.004(3) C(28) 0.119(7) 0.058(5) 0.100(7) -0.010(5) 0.073(6) -0.019(4) C(29) 0.136(8) 0.084(7) 0.147(9) -0.067(6) 0.093(7) -0.057(6) C(30) 0.128(7) 0.068(5) 0.067(5) -0.026(5) 0.072(5) -0.016(4) C(31) 0.028(3) 0.054(4) 0.046(4) -0.007(3) 0.012(3) -0.007(3) C(32) 0.041(3) 0.079(5) 0.035(3) -0.007(3) 0.006(3) -0.004(3) C(33) 0.050(4) 0.085(5) 0.052(4) -0.021(4) 0.027(3) -0.035(4) C(34) 0.044(4) 0.050(4) 0.066(5) -0.011(3) 0.015(3) -0.032(3) C(35) 0.046(4) 0.041(4) 0.060(4) -0.015(3) 0.020(3) -0.015(3) C(36) 0.036(3) 0.047(4) 0.050(4) -0.012(3) 0.015(3) -0.013(3) C(37) 0.044(4) 0.058(4) 0.066(4) 0.003(3) 0.022(3) -0.007(3) C(38) 0.045(4) 0.099(6) 0.074(5) 0.002(4) 0.029(4) -0.010(4) C(39) 0.047(4) 0.092(6) 0.085(6) 0.018(4) 0.010(4) 0.011(5) C(40) 0.052(5) 0.082(6) 0.117(7) -0.006(4) 0.035(5) -0.052(5) #------------------------------------------------------------------------------ _refine_special_details ; Refinement based on F against all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F, conventional R-factors (R) are calculated on F, with F set to zero for negative F. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. thus the refinement was done using all reflections. ; _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo) + 0.00022|Fo|^2^]' _refine_ls_hydrogen_treatment noref _refine_ls_extinction_method 'Zachariasen(1967) type 2 Gaussian isotropic' _refine_ls_extinction_coef 0.0002(1) _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _refine_ls_number_reflns 7284 _refine_ls_number_parameters 448 _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_R_factor_all 0.0346 _refine_ls_R_factor_gt 0.0346 _refine_ls_wR_factor_all ? _refine_ls_wR_factor_ref 0.0472 _refine_ls_wR_factor_gt 0.0472 _refine_ls_goodness_of_fit_all ? _refine_ls_goodness_of_fit_ref 1.871 _refine_ls_shift/su_max 0.1710 _refine_ls_shift/su_mean 0.0330 _refine_diff_density_min -0.63 _refine_diff_density_max 0.78 #------------------------------------------------------------------------------ _geom_special_details ; ? ; 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) S(2) 2.382(2) 1_555 1_555 yes Ru(1) S(3) 2.394(2) 1_555 1_555 yes Ru(1) S(4) 2.408(1) 1_555 1_555 yes Ru(1) C(1) 2.224(5) 1_555 1_555 yes Ru(1) C(2) 2.209(7) 1_555 1_555 yes Ru(1) C(3) 2.197(6) 1_555 1_555 yes Ru(1) C(4) 2.209(6) 1_555 1_555 yes Ru(1) C(5) 2.203(7) 1_555 1_555 yes Ru(1) C(6) 2.203(5) 1_555 1_555 yes Ru(2) S(1) 2.389(2) 1_555 1_555 yes Ru(2) S(3) 2.388(1) 1_555 1_555 yes Ru(2) S(4) 2.412(2) 1_555 1_555 yes Ru(2) C(11) 2.246(8) 1_555 1_555 yes Ru(2) C(12) 2.198(8) 1_555 1_555 yes Ru(2) C(13) 2.207(7) 1_555 1_555 yes Ru(2) C(14) 2.268(6) 1_555 1_555 yes Ru(2) C(15) 2.228(6) 1_555 1_555 yes Ru(2) C(16) 2.224(6) 1_555 1_555 yes Ru(3) S(1) 2.396(2) 1_555 1_555 yes Ru(3) S(2) 2.380(1) 1_555 1_555 yes Ru(3) S(4) 2.411(2) 1_555 1_555 yes Ru(3) C(21) 2.252(6) 1_555 1_555 yes Ru(3) C(22) 2.212(6) 1_555 1_555 yes Ru(3) C(23) 2.208(7) 1_555 1_555 yes Ru(3) C(24) 2.216(9) 1_555 1_555 yes Ru(3) C(25) 2.204(9) 1_555 1_555 yes Ru(3) C(26) 2.212(7) 1_555 1_555 yes Ru(4) S(1) 2.402(1) 1_555 1_555 yes Ru(4) S(2) 2.381(2) 1_555 1_555 yes Ru(4) S(3) 2.395(2) 1_555 1_555 yes Ru(4) C(31) 2.236(5) 1_555 1_555 yes Ru(4) C(32) 2.196(5) 1_555 1_555 yes Ru(4) C(33) 2.211(7) 1_555 1_555 yes Ru(4) C(34) 2.230(7) 1_555 1_555 yes Ru(4) C(35) 2.226(6) 1_555 1_555 yes Ru(4) C(36) 2.216(7) 1_555 1_555 yes C(1) C(2) 1.394(9) 1_555 1_555 yes C(1) C(6) 1.42(1) 1_555 1_555 yes C(1) C(7) 1.515(9) 1_555 1_555 yes C(2) C(3) 1.413(9) 1_555 1_555 yes C(3) C(4) 1.40(1) 1_555 1_555 yes C(4) C(5) 1.419(10) 1_555 1_555 yes C(4) C(10) 1.49(1) 1_555 1_555 yes C(5) C(6) 1.39(1) 1_555 1_555 yes C(7) C(8) 1.50(2) 1_555 1_555 yes C(7) C(9) 1.52(1) 1_555 1_555 yes C(11) C(12) 1.436(7) 1_555 1_555 yes C(11) C(16) 1.402(9) 1_555 1_555 yes C(11) C(17) 1.511(9) 1_555 1_555 yes C(12) C(13) 1.395(9) 1_555 1_555 yes C(13) C(14) 1.421(9) 1_555 1_555 yes C(14) C(15) 1.401(7) 1_555 1_555 yes C(14) C(20) 1.48(1) 1_555 1_555 yes C(15) C(16) 1.443(9) 1_555 1_555 yes C(17) C(18) 1.486(10) 1_555 1_555 yes C(17) C(19) 1.54(1) 1_555 1_555 yes C(21) C(22) 1.405(7) 1_555 1_555 yes C(21) C(26) 1.423(9) 1_555 1_555 yes C(21) C(27) 1.509(9) 1_555 1_555 yes C(22) C(23) 1.412(9) 1_555 1_555 yes C(23) C(24) 1.41(1) 1_555 1_555 yes C(24) C(25) 1.424(8) 1_555 1_555 yes C(24) C(30) 1.50(1) 1_555 1_555 yes C(25) C(26) 1.394(10) 1_555 1_555 yes C(27) C(28) 1.49(1) 1_555 1_555 yes C(27) C(29) 1.52(1) 1_555 1_555 yes C(31) C(32) 1.43(1) 1_555 1_555 yes C(31) C(36) 1.386(9) 1_555 1_555 yes C(31) C(37) 1.533(10) 1_555 1_555 yes C(32) C(33) 1.42(1) 1_555 1_555 yes C(33) C(34) 1.42(1) 1_555 1_555 yes C(34) C(35) 1.39(1) 1_555 1_555 yes C(34) C(40) 1.50(1) 1_555 1_555 yes C(35) C(36) 1.442(10) 1_555 1_555 yes C(37) C(38) 1.52(1) 1_555 1_555 yes C(37) C(39) 1.524(8) 1_555 1_555 yes C(41b) C(46b) 1.39(2) 1_555 1_555 yes C(41b) C(42b) 1.39(2) 1_555 1_555 yes C(41b) C(47b) 1.54(3) 1_555 1_555 yes C(46b) C(45b) 1.39(3) 1_555 1_555 yes C(45b) C(44b) 1.39(3) 1_555 1_555 yes C(44b) C(43b) 1.39(2) 1_555 1_555 yes C(43b) C(42b) 1.39(3) 1_555 1_555 yes C(41a) C(42a) 1.39(2) 1_555 1_555 yes C(41a) C(46a) 1.39(2) 1_555 1_555 yes C(41a) C(47a) 1.54(3) 1_555 1_555 yes C(42a) C(43a) 1.39(3) 1_555 1_555 yes C(43a) C(44a) 1.39(2) 1_555 1_555 yes C(44a) C(45a) 1.39(2) 1_555 1_555 yes C(45a) C(46a) 1.39(3) 1_555 1_555 yes #------------------------------------------------------------------------------ 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 S(2) Ru(1) S(3) 80.94(5) 1_555 1_555 1_555 yes S(2) Ru(1) S(4) 80.79(5) 1_555 1_555 1_555 yes S(2) Ru(1) C(1) 120.9(2) 1_555 1_555 1_555 yes S(2) Ru(1) C(2) 95.7(2) 1_555 1_555 1_555 yes S(2) Ru(1) C(3) 94.8(2) 1_555 1_555 1_555 yes S(2) Ru(1) C(4) 118.5(2) 1_555 1_555 1_555 yes S(2) Ru(1) C(5) 155.7(2) 1_555 1_555 1_555 yes S(2) Ru(1) C(6) 158.3(2) 1_555 1_555 1_555 yes S(3) Ru(1) S(4) 80.39(5) 1_555 1_555 1_555 yes S(3) Ru(1) C(1) 157.4(2) 1_555 1_555 1_555 yes S(3) Ru(1) C(2) 157.9(2) 1_555 1_555 1_555 yes S(3) Ru(1) C(3) 120.7(2) 1_555 1_555 1_555 yes S(3) Ru(1) C(4) 94.7(2) 1_555 1_555 1_555 yes S(3) Ru(1) C(5) 95.3(2) 1_555 1_555 1_555 yes S(3) Ru(1) C(6) 120.4(2) 1_555 1_555 1_555 yes S(4) Ru(1) C(1) 96.4(1) 1_555 1_555 1_555 yes S(4) Ru(1) C(2) 120.9(2) 1_555 1_555 1_555 yes S(4) Ru(1) C(3) 157.7(2) 1_555 1_555 1_555 yes S(4) Ru(1) C(4) 159.3(2) 1_555 1_555 1_555 yes S(4) Ru(1) C(5) 122.5(2) 1_555 1_555 1_555 yes S(4) Ru(1) C(6) 97.9(2) 1_555 1_555 1_555 yes C(1) Ru(1) C(2) 36.6(2) 1_555 1_555 1_555 yes C(1) Ru(1) C(3) 67.0(2) 1_555 1_555 1_555 yes C(1) Ru(1) C(4) 80.4(2) 1_555 1_555 1_555 yes C(1) Ru(1) C(5) 67.4(3) 1_555 1_555 1_555 yes C(1) Ru(1) C(6) 37.5(3) 1_555 1_555 1_555 yes C(2) Ru(1) C(3) 37.4(2) 1_555 1_555 1_555 yes C(2) Ru(1) C(4) 67.5(3) 1_555 1_555 1_555 yes C(2) Ru(1) C(5) 78.7(3) 1_555 1_555 1_555 yes C(2) Ru(1) C(6) 66.2(3) 1_555 1_555 1_555 yes C(3) Ru(1) C(4) 37.0(3) 1_555 1_555 1_555 yes C(3) Ru(1) C(5) 66.3(3) 1_555 1_555 1_555 yes C(3) Ru(1) C(6) 78.2(2) 1_555 1_555 1_555 yes C(4) Ru(1) C(5) 37.5(3) 1_555 1_555 1_555 yes C(4) Ru(1) C(6) 67.2(2) 1_555 1_555 1_555 yes C(5) Ru(1) C(6) 36.8(3) 1_555 1_555 1_555 yes S(1) Ru(2) S(3) 80.75(5) 1_555 1_555 1_555 yes S(1) Ru(2) S(4) 80.63(5) 1_555 1_555 1_555 yes S(1) Ru(2) C(11) 158.9(1) 1_555 1_555 1_555 yes S(1) Ru(2) C(12) 121.6(1) 1_555 1_555 1_555 yes S(1) Ru(2) C(13) 96.4(2) 1_555 1_555 1_555 yes S(1) Ru(2) C(14) 95.3(2) 1_555 1_555 1_555 yes S(1) Ru(2) C(15) 119.9(2) 1_555 1_555 1_555 yes S(1) Ru(2) C(16) 157.2(2) 1_555 1_555 1_555 yes S(3) Ru(2) S(4) 80.41(5) 1_555 1_555 1_555 yes S(3) Ru(2) C(11) 95.2(2) 1_555 1_555 1_555 yes S(3) Ru(2) C(12) 94.8(2) 1_555 1_555 1_555 yes S(3) Ru(2) C(13) 119.3(2) 1_555 1_555 1_555 yes S(3) Ru(2) C(14) 155.8(2) 1_555 1_555 1_555 yes S(3) Ru(2) C(15) 159.0(2) 1_555 1_555 1_555 yes S(3) Ru(2) C(16) 121.2(2) 1_555 1_555 1_555 yes S(4) Ru(2) C(11) 119.4(1) 1_555 1_555 1_555 yes S(4) Ru(2) C(12) 156.5(1) 1_555 1_555 1_555 yes S(4) Ru(2) C(13) 159.5(2) 1_555 1_555 1_555 yes S(4) Ru(2) C(14) 122.7(2) 1_555 1_555 1_555 yes S(4) Ru(2) C(15) 98.1(2) 1_555 1_555 1_555 yes S(4) Ru(2) C(16) 96.3(2) 1_555 1_555 1_555 yes C(11) Ru(2) C(12) 37.7(2) 1_555 1_555 1_555 yes C(11) Ru(2) C(13) 67.4(2) 1_555 1_555 1_555 yes C(11) Ru(2) C(14) 79.9(3) 1_555 1_555 1_555 yes C(11) Ru(2) C(15) 67.1(3) 1_555 1_555 1_555 yes C(11) Ru(2) C(16) 36.6(2) 1_555 1_555 1_555 yes C(12) Ru(2) C(13) 36.9(2) 1_555 1_555 1_555 yes C(12) Ru(2) C(14) 66.8(3) 1_555 1_555 1_555 yes C(12) Ru(2) C(15) 78.2(3) 1_555 1_555 1_555 yes C(12) Ru(2) C(16) 66.4(2) 1_555 1_555 1_555 yes C(13) Ru(2) C(14) 37.0(2) 1_555 1_555 1_555 yes C(13) Ru(2) C(15) 65.6(2) 1_555 1_555 1_555 yes C(13) Ru(2) C(16) 78.6(2) 1_555 1_555 1_555 yes C(14) Ru(2) C(15) 36.3(2) 1_555 1_555 1_555 yes C(14) Ru(2) C(16) 67.2(2) 1_555 1_555 1_555 yes C(15) Ru(2) C(16) 37.8(2) 1_555 1_555 1_555 yes S(1) Ru(3) S(2) 80.94(5) 1_555 1_555 1_555 yes S(1) Ru(3) S(4) 80.51(5) 1_555 1_555 1_555 yes S(1) Ru(3) C(21) 121.3(2) 1_555 1_555 1_555 yes S(1) Ru(3) C(22) 96.3(2) 1_555 1_555 1_555 yes S(1) Ru(3) C(23) 95.2(2) 1_555 1_555 1_555 yes S(1) Ru(3) C(24) 119.3(2) 1_555 1_555 1_555 yes S(1) Ru(3) C(25) 156.6(2) 1_555 1_555 1_555 yes S(1) Ru(3) C(26) 158.2(2) 1_555 1_555 1_555 yes S(2) Ru(3) S(4) 80.76(5) 1_555 1_555 1_555 yes S(2) Ru(3) C(21) 157.4(2) 1_555 1_555 1_555 yes S(2) Ru(3) C(22) 155.7(2) 1_555 1_555 1_555 yes S(2) Ru(3) C(23) 118.6(2) 1_555 1_555 1_555 yes S(2) Ru(3) C(24) 92.7(2) 1_555 1_555 1_555 yes S(2) Ru(3) C(25) 94.4(2) 1_555 1_555 1_555 yes S(2) Ru(3) C(26) 120.4(2) 1_555 1_555 1_555 yes S(4) Ru(3) C(21) 97.9(2) 1_555 1_555 1_555 yes S(4) Ru(3) C(22) 122.9(2) 1_555 1_555 1_555 yes S(4) Ru(3) C(23) 159.5(2) 1_555 1_555 1_555 yes S(4) Ru(3) C(24) 158.1(2) 1_555 1_555 1_555 yes S(4) Ru(3) C(25) 121.6(2) 1_555 1_555 1_555 yes S(4) Ru(3) C(26) 97.8(2) 1_555 1_555 1_555 yes C(21) Ru(3) C(22) 36.7(2) 1_555 1_555 1_555 yes C(21) Ru(3) C(23) 67.0(2) 1_555 1_555 1_555 yes C(21) Ru(3) C(24) 80.1(3) 1_555 1_555 1_555 yes C(21) Ru(3) C(25) 66.9(3) 1_555 1_555 1_555 yes C(21) Ru(3) C(26) 37.2(2) 1_555 1_555 1_555 yes C(22) Ru(3) C(23) 37.2(2) 1_555 1_555 1_555 yes C(22) Ru(3) C(24) 67.4(3) 1_555 1_555 1_555 yes C(22) Ru(3) C(25) 78.5(3) 1_555 1_555 1_555 yes C(22) Ru(3) C(26) 66.2(2) 1_555 1_555 1_555 yes C(23) Ru(3) C(24) 37.3(3) 1_555 1_555 1_555 yes C(23) Ru(3) C(25) 66.7(3) 1_555 1_555 1_555 yes C(23) Ru(3) C(26) 78.7(2) 1_555 1_555 1_555 yes C(24) Ru(3) C(25) 37.6(2) 1_555 1_555 1_555 yes C(24) Ru(3) C(26) 67.4(3) 1_555 1_555 1_555 yes C(25) Ru(3) C(26) 36.8(2) 1_555 1_555 1_555 yes S(1) Ru(4) S(2) 80.80(5) 1_555 1_555 1_555 yes S(1) Ru(4) S(3) 80.35(5) 1_555 1_555 1_555 yes S(1) Ru(4) C(31) 98.0(2) 1_555 1_555 1_555 yes S(1) Ru(4) C(32) 93.9(2) 1_555 1_555 1_555 yes S(1) Ru(4) C(33) 116.9(2) 1_555 1_555 1_555 yes S(1) Ru(4) C(34) 152.9(2) 1_555 1_555 1_555 yes S(1) Ru(4) C(35) 163.0(2) 1_555 1_555 1_555 yes S(1) Ru(4) C(36) 125.1(2) 1_555 1_555 1_555 yes S(2) Ru(4) S(3) 80.93(5) 1_555 1_555 1_555 yes S(2) Ru(4) C(31) 163.0(2) 1_555 1_555 1_555 yes S(2) Ru(4) C(32) 125.4(2) 1_555 1_555 1_555 yes S(2) Ru(4) C(33) 97.8(2) 1_555 1_555 1_555 yes S(2) Ru(4) C(34) 93.3(2) 1_555 1_555 1_555 yes S(2) Ru(4) C(35) 115.9(2) 1_555 1_555 1_555 yes S(2) Ru(4) C(36) 152.8(2) 1_555 1_555 1_555 yes S(3) Ru(4) C(31) 115.7(2) 1_555 1_555 1_555 yes S(3) Ru(4) C(32) 152.1(2) 1_555 1_555 1_555 yes S(3) Ru(4) C(33) 162.4(2) 1_555 1_555 1_555 yes S(3) Ru(4) C(34) 125.1(2) 1_555 1_555 1_555 yes S(3) Ru(4) C(35) 98.5(2) 1_555 1_555 1_555 yes S(3) Ru(4) C(36) 94.4(2) 1_555 1_555 1_555 yes C(31) Ru(4) C(32) 37.6(3) 1_555 1_555 1_555 yes C(31) Ru(4) C(33) 67.5(3) 1_555 1_555 1_555 yes C(31) Ru(4) C(34) 80.0(2) 1_555 1_555 1_555 yes C(31) Ru(4) C(35) 67.0(2) 1_555 1_555 1_555 yes C(31) Ru(4) C(36) 36.3(2) 1_555 1_555 1_555 yes C(32) Ru(4) C(33) 37.6(3) 1_555 1_555 1_555 yes C(32) Ru(4) C(34) 67.9(2) 1_555 1_555 1_555 yes C(32) Ru(4) C(35) 79.1(2) 1_555 1_555 1_555 yes C(32) Ru(4) C(36) 66.5(3) 1_555 1_555 1_555 yes C(33) Ru(4) C(34) 37.3(3) 1_555 1_555 1_555 yes C(33) Ru(4) C(35) 66.0(3) 1_555 1_555 1_555 yes C(33) Ru(4) C(36) 78.7(3) 1_555 1_555 1_555 yes C(34) Ru(4) C(35) 36.5(3) 1_555 1_555 1_555 yes C(34) Ru(4) C(36) 67.4(3) 1_555 1_555 1_555 yes C(35) Ru(4) C(36) 37.9(2) 1_555 1_555 1_555 yes Ru(2) S(1) Ru(3) 99.32(4) 1_555 1_555 1_555 yes Ru(2) S(1) Ru(4) 98.62(6) 1_555 1_555 1_555 yes Ru(3) S(1) Ru(4) 97.85(6) 1_555 1_555 1_555 yes Ru(1) S(2) Ru(3) 99.32(5) 1_555 1_555 1_555 yes Ru(1) S(2) Ru(4) 98.59(7) 1_555 1_555 1_555 yes Ru(3) S(2) Ru(4) 98.88(5) 1_555 1_555 1_555 yes Ru(1) S(3) Ru(2) 99.51(5) 1_555 1_555 1_555 yes Ru(1) S(3) Ru(4) 97.88(7) 1_555 1_555 1_555 yes Ru(2) S(3) Ru(4) 98.85(5) 1_555 1_555 1_555 yes Ru(1) S(4) Ru(2) 98.45(5) 1_555 1_555 1_555 yes Ru(1) S(4) Ru(3) 97.73(5) 1_555 1_555 1_555 yes Ru(2) S(4) Ru(3) 98.25(4) 1_555 1_555 1_555 yes Ru(1) C(1) C(2) 71.1(3) 1_555 1_555 1_555 yes Ru(1) C(1) C(6) 70.4(3) 1_555 1_555 1_555 yes Ru(1) C(1) C(7) 128.0(4) 1_555 1_555 1_555 yes C(2) C(1) C(6) 117.5(6) 1_555 1_555 1_555 yes C(2) C(1) C(7) 123.7(7) 1_555 1_555 1_555 yes C(6) C(1) C(7) 118.7(6) 1_555 1_555 1_555 yes Ru(1) C(2) C(1) 72.3(4) 1_555 1_555 1_555 yes Ru(1) C(2) C(3) 70.8(4) 1_555 1_555 1_555 yes Ru(1) C(2) H(1) 129.8(4) 1_555 1_555 1_555 no C(1) C(2) C(3) 120.7(7) 1_555 1_555 1_555 yes C(1) C(2) H(1) 119.6(6) 1_555 1_555 1_555 no C(3) C(2) H(1) 119.6(6) 1_555 1_555 1_555 no Ru(1) C(3) C(2) 71.7(4) 1_555 1_555 1_555 yes Ru(1) C(3) C(4) 72.0(4) 1_555 1_555 1_555 yes Ru(1) C(3) H(2) 129.8(4) 1_555 1_555 1_555 no C(2) C(3) C(4) 121.8(6) 1_555 1_555 1_555 yes C(2) C(3) H(2) 119.1(8) 1_555 1_555 1_555 no C(4) C(3) H(2) 119.1(6) 1_555 1_555 1_555 no Ru(1) C(4) C(3) 71.1(4) 1_555 1_555 1_555 yes Ru(1) C(4) C(5) 71.0(4) 1_555 1_555 1_555 yes Ru(1) C(4) C(10) 128.3(4) 1_555 1_555 1_555 yes C(3) C(4) C(5) 117.5(6) 1_555 1_555 1_555 yes C(3) C(4) C(10) 122.5(7) 1_555 1_555 1_555 yes C(5) C(4) C(10) 120.0(9) 1_555 1_555 1_555 yes Ru(1) C(5) C(4) 71.5(4) 1_555 1_555 1_555 yes Ru(1) C(5) C(6) 71.6(4) 1_555 1_555 1_555 yes Ru(1) C(5) H(3) 129.8(5) 1_555 1_555 1_555 no C(4) C(5) C(6) 120.7(8) 1_555 1_555 1_555 yes C(4) C(5) H(3) 119.7(7) 1_555 1_555 1_555 no C(6) C(5) H(3) 119.7(7) 1_555 1_555 1_555 no Ru(1) C(6) C(1) 72.1(3) 1_555 1_555 1_555 yes Ru(1) C(6) C(5) 71.6(3) 1_555 1_555 1_555 yes Ru(1) C(6) H(4) 129.8(5) 1_555 1_555 1_555 no C(1) C(6) C(5) 121.7(6) 1_555 1_555 1_555 yes C(1) C(6) H(4) 119.2(7) 1_555 1_555 1_555 no C(5) C(6) H(4) 119.1(8) 1_555 1_555 1_555 no C(1) C(7) C(8) 113.4(7) 1_555 1_555 1_555 yes C(1) C(7) C(9) 110.5(7) 1_555 1_555 1_555 yes C(1) C(7) H(5) 107.3(7) 1_555 1_555 1_555 no C(8) C(7) C(9) 110.8(8) 1_555 1_555 1_555 yes C(8) C(7) H(5) 107.3(7) 1_555 1_555 1_555 no C(9) C(7) H(5) 107.3(7) 1_555 1_555 1_555 no C(7) C(8) H(6) 109.5(9) 1_555 1_555 1_555 no C(7) C(8) H(7) 109.4(9) 1_555 1_555 1_555 no C(7) C(8) H(8) 109.4(10) 1_555 1_555 1_555 no H(6) C(8) H(7) 109(1) 1_555 1_555 1_555 no H(6) C(8) H(8) 109(1) 1_555 1_555 1_555 no H(7) C(8) H(8) 109.5(10) 1_555 1_555 1_555 no C(7) C(9) H(9) 109.5(8) 1_555 1_555 1_555 no C(7) C(9) H(10) 109.4(8) 1_555 1_555 1_555 no C(7) C(9) H(11) 109.5(8) 1_555 1_555 1_555 no H(9) C(9) H(10) 109.5(10) 1_555 1_555 1_555 no H(9) C(9) H(11) 109.5(10) 1_555 1_555 1_555 no H(10) C(9) H(11) 109.5(10) 1_555 1_555 1_555 no C(4) C(10) H(12) 109.5(8) 1_555 1_555 1_555 no C(4) C(10) H(13) 109.5(7) 1_555 1_555 1_555 no C(4) C(10) H(14) 109.4(8) 1_555 1_555 1_555 no H(12) C(10) H(13) 109.5(9) 1_555 1_555 1_555 no H(12) C(10) H(14) 109.4(8) 1_555 1_555 1_555 no H(13) C(10) H(14) 109.5(10) 1_555 1_555 1_555 no Ru(2) C(11) C(12) 69.4(4) 1_555 1_555 1_555 yes Ru(2) C(11) C(16) 70.9(4) 1_555 1_555 1_555 yes Ru(2) C(11) C(17) 128.2(5) 1_555 1_555 1_555 yes C(12) C(11) C(16) 117.1(5) 1_555 1_555 1_555 yes C(12) C(11) C(17) 119.1(6) 1_555 1_555 1_555 yes C(16) C(11) C(17) 123.7(5) 1_555 1_555 1_555 yes Ru(2) C(12) C(11) 72.9(4) 1_555 1_555 1_555 yes Ru(2) C(12) C(13) 71.9(5) 1_555 1_555 1_555 yes Ru(2) C(12) H(15) 128.3(6) 1_555 1_555 1_555 no C(11) C(12) C(13) 121.6(6) 1_555 1_555 1_555 yes C(11) C(12) H(15) 119.2(6) 1_555 1_555 1_555 no C(13) C(12) H(15) 119.2(5) 1_555 1_555 1_555 no Ru(2) C(13) C(12) 71.2(4) 1_555 1_555 1_555 yes Ru(2) C(13) C(14) 73.9(4) 1_555 1_555 1_555 yes Ru(2) C(13) H(16) 128.2(6) 1_555 1_555 1_555 no C(12) C(13) C(14) 121.9(5) 1_555 1_555 1_555 yes C(12) C(13) H(16) 119.1(6) 1_555 1_555 1_555 no C(14) C(13) H(16) 119.0(6) 1_555 1_555 1_555 no Ru(2) C(14) C(13) 69.2(3) 1_555 1_555 1_555 yes Ru(2) C(14) C(15) 70.3(3) 1_555 1_555 1_555 yes Ru(2) C(14) C(20) 129.2(6) 1_555 1_555 1_555 yes C(13) C(14) C(15) 116.9(6) 1_555 1_555 1_555 yes C(13) C(14) C(20) 120.9(5) 1_555 1_555 1_555 yes C(15) C(14) C(20) 122.2(6) 1_555 1_555 1_555 yes Ru(2) C(15) C(14) 73.4(3) 1_555 1_555 1_555 yes Ru(2) C(15) C(16) 70.9(3) 1_555 1_555 1_555 yes Ru(2) C(15) H(17) 129.0(6) 1_555 1_555 1_555 no C(14) C(15) C(16) 121.9(6) 1_555 1_555 1_555 yes C(14) C(15) H(17) 119.1(6) 1_555 1_555 1_555 no C(16) C(15) H(17) 119.0(5) 1_555 1_555 1_555 no Ru(2) C(16) C(11) 72.6(4) 1_555 1_555 1_555 yes Ru(2) C(16) C(15) 71.2(3) 1_555 1_555 1_555 yes Ru(2) C(16) H(18) 128.9(5) 1_555 1_555 1_555 no C(11) C(16) C(15) 120.6(4) 1_555 1_555 1_555 yes C(11) C(16) H(18) 119.7(6) 1_555 1_555 1_555 no C(15) C(16) H(18) 119.7(6) 1_555 1_555 1_555 no C(11) C(17) C(18) 114.2(7) 1_555 1_555 1_555 yes C(11) C(17) C(19) 109.4(6) 1_555 1_555 1_555 yes C(11) C(17) H(19) 107.0(6) 1_555 1_555 1_555 no C(18) C(17) C(19) 112.0(6) 1_555 1_555 1_555 yes C(18) C(17) H(19) 107.0(6) 1_555 1_555 1_555 no C(19) C(17) H(19) 107.0(7) 1_555 1_555 1_555 no C(17) C(18) H(20) 109.4(6) 1_555 1_555 1_555 no C(17) C(18) H(21) 109.4(8) 1_555 1_555 1_555 no C(17) C(18) H(22) 109.4(7) 1_555 1_555 1_555 no H(20) C(18) H(21) 109.5(8) 1_555 1_555 1_555 no H(20) C(18) H(22) 109.5(9) 1_555 1_555 1_555 no H(21) C(18) H(22) 109.6(7) 1_555 1_555 1_555 no C(17) C(19) H(23) 109.4(8) 1_555 1_555 1_555 no C(17) C(19) H(24) 109.4(8) 1_555 1_555 1_555 no C(17) C(19) H(25) 109.5(7) 1_555 1_555 1_555 no H(23) C(19) H(24) 109.4(8) 1_555 1_555 1_555 no H(23) C(19) H(25) 109.5(8) 1_555 1_555 1_555 no H(24) C(19) H(25) 109.5(9) 1_555 1_555 1_555 no C(14) C(20) H(26) 109.4(6) 1_555 1_555 1_555 no C(14) C(20) H(27) 109.5(9) 1_555 1_555 1_555 no C(14) C(20) H(28) 109.5(6) 1_555 1_555 1_555 no H(26) C(20) H(27) 109.5(7) 1_555 1_555 1_555 no H(26) C(20) H(28) 109(1) 1_555 1_555 1_555 no H(27) C(20) H(28) 109.5(6) 1_555 1_555 1_555 no Ru(3) C(21) C(22) 70.1(3) 1_555 1_555 1_555 yes Ru(3) C(21) C(26) 69.9(3) 1_555 1_555 1_555 yes Ru(3) C(21) C(27) 130.3(5) 1_555 1_555 1_555 yes C(22) C(21) C(26) 117.3(5) 1_555 1_555 1_555 yes C(22) C(21) C(27) 124.1(6) 1_555 1_555 1_555 yes C(26) C(21) C(27) 118.6(5) 1_555 1_555 1_555 yes Ru(3) C(22) C(21) 73.2(3) 1_555 1_555 1_555 yes Ru(3) C(22) C(23) 71.2(4) 1_555 1_555 1_555 yes Ru(3) C(22) H(29) 128.9(7) 1_555 1_555 1_555 no C(21) C(22) C(23) 121.8(6) 1_555 1_555 1_555 yes C(21) C(22) H(29) 119.1(6) 1_555 1_555 1_555 no C(23) C(22) H(29) 119.1(5) 1_555 1_555 1_555 no Ru(3) C(23) C(22) 71.5(4) 1_555 1_555 1_555 yes Ru(3) C(23) C(24) 71.6(4) 1_555 1_555 1_555 yes Ru(3) C(23) H(30) 129.7(6) 1_555 1_555 1_555 no C(22) C(23) C(24) 120.7(5) 1_555 1_555 1_555 yes C(22) C(23) H(30) 119.6(6) 1_555 1_555 1_555 no C(24) C(23) H(30) 119.6(6) 1_555 1_555 1_555 no Ru(3) C(24) C(23) 71.1(5) 1_555 1_555 1_555 yes Ru(3) C(24) C(25) 70.8(5) 1_555 1_555 1_555 yes Ru(3) C(24) C(30) 127.2(6) 1_555 1_555 1_555 yes C(23) C(24) C(25) 117.5(6) 1_555 1_555 1_555 yes C(23) C(24) C(30) 122.8(6) 1_555 1_555 1_555 yes C(25) C(24) C(30) 119.8(6) 1_555 1_555 1_555 yes Ru(3) C(25) C(24) 71.6(5) 1_555 1_555 1_555 yes Ru(3) C(25) C(26) 71.9(5) 1_555 1_555 1_555 yes Ru(3) C(25) H(31) 129.7(6) 1_555 1_555 1_555 no C(24) C(25) C(26) 121.4(6) 1_555 1_555 1_555 yes C(24) C(25) H(31) 119.3(7) 1_555 1_555 1_555 no C(26) C(25) H(31) 119.3(6) 1_555 1_555 1_555 no Ru(3) C(26) C(21) 72.9(4) 1_555 1_555 1_555 yes Ru(3) C(26) C(25) 71.3(4) 1_555 1_555 1_555 yes Ru(3) C(26) H(32) 128.8(6) 1_555 1_555 1_555 no C(21) C(26) C(25) 121.3(5) 1_555 1_555 1_555 yes C(21) C(26) H(32) 119.3(6) 1_555 1_555 1_555 no C(25) C(26) H(32) 119.3(6) 1_555 1_555 1_555 no C(21) C(27) C(28) 114.4(6) 1_555 1_555 1_555 yes C(21) C(27) C(29) 111.3(8) 1_555 1_555 1_555 yes C(21) C(27) H(33) 106.5(6) 1_555 1_555 1_555 no C(28) C(27) C(29) 110.9(7) 1_555 1_555 1_555 yes C(28) C(27) H(33) 106.6(8) 1_555 1_555 1_555 no C(29) C(27) H(33) 106.6(6) 1_555 1_555 1_555 no C(27) C(28) H(34) 109.5(10) 1_555 1_555 1_555 no C(27) C(28) H(35) 109.5(8) 1_555 1_555 1_555 no C(27) C(28) H(36) 109.4(7) 1_555 1_555 1_555 no H(34) C(28) H(35) 109.5(8) 1_555 1_555 1_555 no H(34) C(28) H(36) 109.4(8) 1_555 1_555 1_555 no H(35) C(28) H(36) 109(1) 1_555 1_555 1_555 no C(27) C(29) H(37) 109.5(8) 1_555 1_555 1_555 no C(27) C(29) H(38) 109(1) 1_555 1_555 1_555 no C(27) C(29) H(39) 109.5(8) 1_555 1_555 1_555 no H(37) C(29) H(38) 109.5(9) 1_555 1_555 1_555 no H(37) C(29) H(39) 109(1) 1_555 1_555 1_555 no H(38) C(29) H(39) 109.5(9) 1_555 1_555 1_555 no C(24) C(30) H(40) 109.5(7) 1_555 1_555 1_555 no C(24) C(30) H(41) 109.5(8) 1_555 1_555 1_555 no C(24) C(30) H(42) 109.5(8) 1_555 1_555 1_555 no H(40) C(30) H(41) 109.5(9) 1_555 1_555 1_555 no H(40) C(30) H(42) 109.5(8) 1_555 1_555 1_555 no H(41) C(30) H(42) 109.5(8) 1_555 1_555 1_555 no Ru(4) C(31) C(32) 69.7(3) 1_555 1_555 1_555 yes Ru(4) C(31) C(36) 71.1(3) 1_555 1_555 1_555 yes Ru(4) C(31) C(37) 128.0(4) 1_555 1_555 1_555 yes C(32) C(31) C(36) 118.6(6) 1_555 1_555 1_555 yes C(32) C(31) C(37) 118.2(6) 1_555 1_555 1_555 yes C(36) C(31) C(37) 123.2(7) 1_555 1_555 1_555 yes Ru(4) C(32) C(31) 72.7(3) 1_555 1_555 1_555 yes Ru(4) C(32) C(33) 71.8(3) 1_555 1_555 1_555 yes Ru(4) C(32) H(43) 127.7(5) 1_555 1_555 1_555 no C(31) C(32) C(33) 120.2(6) 1_555 1_555 1_555 yes C(31) C(32) H(43) 119.9(7) 1_555 1_555 1_555 no C(33) C(32) H(43) 119.9(8) 1_555 1_555 1_555 no Ru(4) C(33) C(32) 70.6(4) 1_555 1_555 1_555 yes Ru(4) C(33) C(34) 72.1(4) 1_555 1_555 1_555 yes Ru(4) C(33) H(44) 130.5(5) 1_555 1_555 1_555 no C(32) C(33) C(34) 121.0(8) 1_555 1_555 1_555 yes C(32) C(33) H(44) 119.5(7) 1_555 1_555 1_555 no C(34) C(33) H(44) 119.5(8) 1_555 1_555 1_555 no Ru(4) C(34) C(33) 70.6(4) 1_555 1_555 1_555 yes Ru(4) C(34) C(35) 71.6(4) 1_555 1_555 1_555 yes Ru(4) C(34) C(40) 128.7(4) 1_555 1_555 1_555 yes C(33) C(34) C(35) 118.4(7) 1_555 1_555 1_555 yes C(33) C(34) C(40) 119.7(8) 1_555 1_555 1_555 yes C(35) C(34) C(40) 121.9(7) 1_555 1_555 1_555 yes Ru(4) C(35) C(34) 71.9(4) 1_555 1_555 1_555 yes Ru(4) C(35) C(36) 70.7(3) 1_555 1_555 1_555 yes Ru(4) C(35) H(45) 130.4(4) 1_555 1_555 1_555 no C(34) C(35) C(36) 120.7(6) 1_555 1_555 1_555 yes C(34) C(35) H(45) 119.7(7) 1_555 1_555 1_555 no C(36) C(35) H(45) 119.6(8) 1_555 1_555 1_555 no Ru(4) C(36) C(31) 72.6(4) 1_555 1_555 1_555 yes Ru(4) C(36) C(35) 71.4(4) 1_555 1_555 1_555 yes Ru(4) C(36) H(46) 128.9(4) 1_555 1_555 1_555 no C(31) C(36) C(35) 121.1(7) 1_555 1_555 1_555 yes C(31) C(36) H(46) 119.4(6) 1_555 1_555 1_555 no C(35) C(36) H(46) 119.4(6) 1_555 1_555 1_555 no C(31) C(37) C(38) 113.5(6) 1_555 1_555 1_555 yes C(31) C(37) C(39) 110.5(6) 1_555 1_555 1_555 yes C(31) C(37) H(47) 107.3(7) 1_555 1_555 1_555 no C(38) C(37) C(39) 110.6(7) 1_555 1_555 1_555 yes C(38) C(37) H(47) 107.3(7) 1_555 1_555 1_555 no C(39) C(37) H(47) 107.3(6) 1_555 1_555 1_555 no C(37) C(38) H(48) 109.4(7) 1_555 1_555 1_555 no C(37) C(38) H(49) 109.5(8) 1_555 1_555 1_555 no C(37) C(38) H(50) 109.5(7) 1_555 1_555 1_555 no H(48) C(38) H(49) 109.5(8) 1_555 1_555 1_555 no H(48) C(38) H(50) 109.5(8) 1_555 1_555 1_555 no H(49) C(38) H(50) 109.5(8) 1_555 1_555 1_555 no C(37) C(39) H(51) 109.5(8) 1_555 1_555 1_555 no C(37) C(39) H(52) 109.5(7) 1_555 1_555 1_555 no C(37) C(39) H(53) 109.4(7) 1_555 1_555 1_555 no H(51) C(39) H(52) 109.5(8) 1_555 1_555 1_555 no H(51) C(39) H(53) 109.5(9) 1_555 1_555 1_555 no H(52) C(39) H(53) 109.4(9) 1_555 1_555 1_555 no C(34) C(40) H(54) 109.5(7) 1_555 1_555 1_555 no C(34) C(40) H(55) 109.4(8) 1_555 1_555 1_555 no C(34) C(40) H(56) 109.5(7) 1_555 1_555 1_555 no H(54) C(40) H(55) 109.5(8) 1_555 1_555 1_555 no H(54) C(40) H(56) 109.5(10) 1_555 1_555 1_555 no H(55) C(40) H(56) 109.5(8) 1_555 1_555 1_555 no C(46b) C(41b) C(42b) 119(1) 1_555 1_555 1_555 yes C(46b) C(41b) C(47b) 119(1) 1_555 1_555 1_555 yes C(46b) C(41b) C(41a) 83(1) 1_555 1_555 1_555 yes C(46b) C(41b) C(42a) 29(1) 1_555 1_555 1_555 yes C(46b) C(41b) C(43a) 25(1) 1_555 1_555 1_555 yes C(46b) C(41b) C(44a) 86(1) 1_555 1_555 1_555 yes C(46b) C(41b) C(45a) 153(1) 1_555 1_555 1_555 yes C(46b) C(41b) C(46a) 140(1) 1_555 1_555 1_555 yes C(42b) C(41b) C(47b) 120(1) 1_555 1_555 1_555 yes C(42b) C(41b) C(41a) 37.3(9) 1_555 1_555 1_555 yes C(42b) C(41b) C(42a) 90(1) 1_555 1_555 1_555 yes C(42b) C(41b) C(43a) 145(1) 1_555 1_555 1_555 yes C(42b) C(41b) C(44a) 153(1) 1_555 1_555 1_555 yes C(42b) C(41b) C(45a) 85(1) 1_555 1_555 1_555 yes C(42b) C(41b) C(46a) 20.4(9) 1_555 1_555 1_555 yes C(47b) C(41b) C(41a) 156(1) 1_555 1_555 1_555 yes C(47b) C(41b) C(42a) 148(1) 1_555 1_555 1_555 yes C(47b) C(41b) C(43a) 94(1) 1_555 1_555 1_555 yes C(47b) C(41b) C(44a) 34(1) 1_555 1_555 1_555 yes C(47b) C(41b) C(45a) 35(1) 1_555 1_555 1_555 yes C(47b) C(41b) C(46a) 99(1) 1_555 1_555 1_555 yes C(41a) C(41b) C(42a) 53.7(9) 1_555 1_555 1_555 yes C(41a) C(41b) C(43a) 108(1) 1_555 1_555 1_555 yes C(41a) C(41b) C(44a) 169(1) 1_555 1_555 1_555 yes C(41a) C(41b) C(45a) 122(1) 1_555 1_555 1_555 yes C(41a) C(41b) C(46a) 57.6(10) 1_555 1_555 1_555 yes C(42a) C(41b) C(43a) 54(1) 1_555 1_555 1_555 yes C(42a) C(41b) C(44a) 115(1) 1_555 1_555 1_555 yes C(42a) C(41b) C(45a) 176(1) 1_555 1_555 1_555 yes C(42a) C(41b) C(46a) 111(1) 1_555 1_555 1_555 yes C(43a) C(41b) C(44a) 60(1) 1_555 1_555 1_555 yes C(43a) C(41b) C(45a) 128(1) 1_555 1_555 1_555 yes C(43a) C(41b) C(46a) 166(1) 1_555 1_555 1_555 yes C(44a) C(41b) C(45a) 67(1) 1_555 1_555 1_555 yes C(44a) C(41b) C(46a) 132(1) 1_555 1_555 1_555 yes C(45a) C(41b) C(46a) 65(1) 1_555 1_555 1_555 yes C(41b) C(46b) C(45b) 120(1) 1_555 1_555 1_555 yes C(41b) C(46b) C(42a) 87(1) 1_555 1_555 1_555 yes C(41b) C(46b) C(43a) 82(1) 1_555 1_555 1_555 yes C(41b) C(46b) C(44a) 44(1) 1_555 1_555 1_555 yes C(45b) C(46b) C(42a) 34(1) 1_555 1_555 1_555 yes C(45b) C(46b) C(43a) 157(1) 1_555 1_555 1_555 yes C(45b) C(46b) C(44a) 163(1) 1_555 1_555 1_555 yes C(42a) C(46b) C(43a) 161(3) 1_555 1_555 1_555 yes C(42a) C(46b) C(44a) 131(1) 1_555 1_555 1_555 yes C(43a) C(46b) C(44a) 38(1) 1_555 1_555 1_555 yes C(46b) C(45b) C(44b) 120(1) 1_555 1_555 1_555 yes C(46b) C(45b) C(42a) 30(1) 1_555 1_555 1_555 yes C(44b) C(45b) C(42a) 91(1) 1_555 1_555 1_555 yes C(45b) C(44b) C(43b) 120(1) 1_555 1_555 1_555 yes C(45b) C(44b) C(41a) 83(1) 1_555 1_555 1_555 yes C(45b) C(44b) C(42a) 31.7(9) 1_555 1_555 1_555 yes C(45b) C(44b) C(47a) 145(1) 1_555 1_555 1_555 yes C(43b) C(44b) C(41a) 37(1) 1_555 1_555 1_555 yes C(43b) C(44b) C(42a) 88(1) 1_555 1_555 1_555 yes C(43b) C(44b) C(47a) 30(1) 1_555 1_555 1_555 yes C(41a) C(44b) C(42a) 51.6(10) 1_555 1_555 1_555 yes C(41a) C(44b) C(47a) 64(1) 1_555 1_555 1_555 yes C(42a) C(44b) C(47a) 114(1) 1_555 1_555 1_555 yes C(44b) C(43b) C(42b) 119(1) 1_555 1_555 1_555 yes C(44b) C(43b) C(41a) 78(1) 1_555 1_555 1_555 yes C(44b) C(43b) C(47a) 70(2) 1_555 1_555 1_555 yes C(42b) C(43b) C(41a) 42(1) 1_555 1_555 1_555 yes C(42b) C(43b) C(47a) 154(3) 1_555 1_555 1_555 yes C(41a) C(43b) C(47a) 133(2) 1_555 1_555 1_555 yes C(41b) C(42b) C(43b) 120(1) 1_555 1_555 1_555 yes C(41b) C(42b) C(41a) 78(1) 1_555 1_555 1_555 yes C(41b) C(42b) C(45a) 43.2(9) 1_555 1_555 1_555 yes C(41b) C(42b) C(46a) 75(2) 1_555 1_555 1_555 yes C(43b) C(42b) C(41a) 42(1) 1_555 1_555 1_555 yes C(43b) C(42b) C(45a) 162(1) 1_555 1_555 1_555 yes C(43b) C(42b) C(46a) 164(2) 1_555 1_555 1_555 yes C(41a) C(42b) C(45a) 121(1) 1_555 1_555 1_555 yes C(41a) C(42b) C(46a) 153(3) 1_555 1_555 1_555 yes C(45a) C(42b) C(46a) 32(2) 1_555 1_555 1_555 yes C(41b) C(47b) C(44a) 56(1) 1_555 1_555 1_555 yes C(41b) C(47b) C(45a) 52(1) 1_555 1_555 1_555 yes C(44a) C(47b) C(45a) 105(2) 1_555 1_555 1_555 yes C(41b) C(41a) C(44b) 132(1) 1_555 1_555 1_555 yes C(41b) C(41a) C(43b) 156(1) 1_555 1_555 1_555 yes C(41b) C(41a) C(42b) 63(1) 1_555 1_555 1_555 yes C(41b) C(41a) C(42a) 64.8(10) 1_555 1_555 1_555 yes C(41b) C(41a) C(46a) 55.2(9) 1_555 1_555 1_555 yes C(41b) C(41a) C(47a) 175(1) 1_555 1_555 1_555 yes C(44b) C(41a) C(43b) 63(1) 1_555 1_555 1_555 yes C(44b) C(41a) C(42b) 156(2) 1_555 1_555 1_555 yes C(44b) C(41a) C(42a) 69(1) 1_555 1_555 1_555 yes C(44b) C(41a) C(46a) 164(1) 1_555 1_555 1_555 yes C(44b) C(41a) C(47a) 52(1) 1_555 1_555 1_555 yes C(43b) C(41a) C(42b) 95(1) 1_555 1_555 1_555 yes C(43b) C(41a) C(42a) 133(1) 1_555 1_555 1_555 yes C(43b) C(41a) C(46a) 104(1) 1_555 1_555 1_555 yes C(43b) C(41a) C(47a) 19(1) 1_555 1_555 1_555 yes C(42b) C(41a) C(42a) 128(1) 1_555 1_555 1_555 yes C(42b) C(41a) C(46a) 9(1) 1_555 1_555 1_555 yes C(42b) C(41a) C(47a) 111(1) 1_555 1_555 1_555 yes C(42a) C(41a) C(46a) 119(1) 1_555 1_555 1_555 yes C(42a) C(41a) C(47a) 119(1) 1_555 1_555 1_555 yes C(46a) C(41a) C(47a) 120(1) 1_555 1_555 1_555 yes C(41b) C(42a) C(46b) 62(1) 1_555 1_555 1_555 yes C(41b) C(42a) C(45b) 162(2) 1_555 1_555 1_555 yes C(41b) C(42a) C(44b) 119(1) 1_555 1_555 1_555 yes C(41b) C(42a) C(41a) 61.5(9) 1_555 1_555 1_555 yes C(41b) C(42a) C(43a) 58.5(9) 1_555 1_555 1_555 yes C(46b) C(42a) C(45b) 115(2) 1_555 1_555 1_555 yes C(46b) C(42a) C(44b) 161(2) 1_555 1_555 1_555 yes C(46b) C(42a) C(41a) 123(1) 1_555 1_555 1_555 yes C(46b) C(42a) C(43a) 8(1) 1_555 1_555 1_555 yes C(45b) C(42a) C(44b) 56(1) 1_555 1_555 1_555 yes C(45b) C(42a) C(41a) 115(2) 1_555 1_555 1_555 yes C(45b) C(42a) C(43a) 121(1) 1_555 1_555 1_555 yes C(44b) C(42a) C(41a) 58.8(10) 1_555 1_555 1_555 yes C(44b) C(42a) C(43a) 168(1) 1_555 1_555 1_555 yes C(41a) C(42a) C(43a) 120(1) 1_555 1_555 1_555 yes C(41b) C(43a) C(46b) 71(1) 1_555 1_555 1_555 yes C(41b) C(43a) C(42a) 66(1) 1_555 1_555 1_555 yes C(41b) C(43a) C(44a) 53(1) 1_555 1_555 1_555 yes C(46b) C(43a) C(42a) 10(2) 1_555 1_555 1_555 yes C(46b) C(43a) C(44a) 124(1) 1_555 1_555 1_555 yes C(42a) C(43a) C(44a) 119(1) 1_555 1_555 1_555 yes C(41b) C(44a) C(46b) 49.5(9) 1_555 1_555 1_555 yes C(41b) C(44a) C(47b) 89(2) 1_555 1_555 1_555 yes C(41b) C(44a) C(43a) 65(1) 1_555 1_555 1_555 yes C(41b) C(44a) C(45a) 54(1) 1_555 1_555 1_555 yes C(46b) C(44a) C(47b) 138(2) 1_555 1_555 1_555 yes C(46b) C(44a) C(43a) 16.7(9) 1_555 1_555 1_555 yes C(46b) C(44a) C(45a) 103(1) 1_555 1_555 1_555 yes C(47b) C(44a) C(43a) 151(2) 1_555 1_555 1_555 yes C(47b) C(44a) C(45a) 38(2) 1_555 1_555 1_555 yes C(43a) C(44a) C(45a) 120(1) 1_555 1_555 1_555 yes C(41b) C(45a) C(42b) 51(1) 1_555 1_555 1_555 yes C(41b) C(45a) C(47b) 92(1) 1_555 1_555 1_555 yes C(41b) C(45a) C(44a) 58(1) 1_555 1_555 1_555 yes C(41b) C(45a) C(46a) 61(1) 1_555 1_555 1_555 yes C(42b) C(45a) C(47b) 141(1) 1_555 1_555 1_555 yes C(42b) C(45a) C(44a) 109(1) 1_555 1_555 1_555 yes C(42b) C(45a) C(46a) 10.8(6) 1_555 1_555 1_555 yes C(47b) C(45a) C(44a) 36(1) 1_555 1_555 1_555 yes C(47b) C(45a) C(46a) 150(1) 1_555 1_555 1_555 yes C(44a) C(45a) C(46a) 119(1) 1_555 1_555 1_555 yes C(41b) C(46a) C(42b) 84(2) 1_555 1_555 1_555 yes C(41b) C(46a) C(41a) 67(1) 1_555 1_555 1_555 yes C(41b) C(46a) C(45a) 52.8(10) 1_555 1_555 1_555 yes C(42b) C(46a) C(41a) 17(2) 1_555 1_555 1_555 yes C(42b) C(46a) C(45a) 136(2) 1_555 1_555 1_555 yes C(41a) C(46a) C(45a) 120(1) 1_555 1_555 1_555 yes C(44b) C(47a) C(43b) 78(2) 1_555 1_555 1_555 yes C(44b) C(47a) C(41a) 63(1) 1_555 1_555 1_555 yes C(43b) C(47a) C(41a) 26(1) 1_555 1_555 1_555 yes #------------------------------------------------------------------------------ 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 Ru(1) Ru(2) 3.6500(6) 1_555 1_555 ? Ru(1) Ru(3) 3.6296(6) 1_555 1_555 ? Ru(1) Ru(4) 3.6108(4) 1_555 1_555 ? Ru(2) Ru(3) 3.6476(8) 1_555 1_555 ? Ru(2) Ru(4) 3.6330(6) 1_555 1_555 ? Ru(3) Ru(4) 3.6170(7) 1_555 1_555 ? #------------------------------------------------------------------------------ #===END data_[(p-cymene)RuSe]4.toluene_(5) #------------------------------------------------------------------------------ _audit_creation_date 'Sat Mar 4 15:44:41 2000' _audit_creation_method 'from TEXRAY.INF file' _audit_update_record ? #------------------------------------------------------------------------------ _computing_data_collection 'Rigaku/AFC Diffractometer Control' _computing_cell_refinement 'Rigaku/AFC Diffractometer Control' _computing_data_reduction 'teXsan' _computing_structure_solution 'DIRDIF92 (PATTY)' _computing_structure_refinement 'teXsan' _computing_publication_material 'teXsan' _computing_molecular_graphics ? #------------------------------------------------------------------------------ _chemical_compound_source ? _chemical_name_common ? _chemical_formula_weight 1349.14 _chemical_formula_analytical ? _chemical_formula_sum 'C47 H64 Ru4 Se4 ' _chemical_formula_moiety '?' _chemical_formula_structural ? _chemical_melting_point ? #------------------------------------------------------------------------------ _cell_length_a 18.001(3) _cell_length_b 16.653(3) _cell_length_c 18.315(3) _cell_angle_alpha 90 _cell_angle_beta 118.661(10) _cell_angle_gamma 90 _cell_volume 4817(1) _cell_formula_units_Z 4 _cell_measurement_temperature 296.2 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 18.8 _cell_measurement_theta_max 19.9 #------------------------------------------------------------------------------ _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/a ' _symmetry_Int_Tables_number 14 _symmetry_space_group_name_Hall ? loop_ _symmetry_equiv_pos_as_xyz x,y,z 1/2-x,1/2+y,-z -x,-y,-z 1/2+x,1/2-y,z #------------------------------------------------------------------------------ _exptl_crystal_description 'prismatic' _exptl_crystal_colour 'red' _exptl_crystal_size_max 0.400 _exptl_crystal_size_mid 0.200 _exptl_crystal_size_min 0.200 _exptl_crystal_density_diffrn 1.860 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2632.00 _exptl_absorpt_coefficient_mu 4.284 _exptl_absorpt_correction_type psi-scan _exptl_absorpt_process_details '(North, Phillips & Mathews, 1968)' _exptl_absorpt_correction_T_min 0.918 _exptl_absorpt_correction_T_max 0.998 _exptl_special_details ; ? ; #------------------------------------------------------------------------------ _diffrn_special_details ; ? ; _diffrn_ambient_temperature 296.2 _diffrn_radiation_wavelength 0.7107 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_source 'Rigaku rotating anode' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'scintillation counter' _diffrn_measurement_device_type 'Rigaku AFC7R' _diffrn_measurement_method \w-2\q _diffrn_standards_number 3 _diffrn_standards_interval_count 150 _diffrn_standards_decay_% -19.43 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l 0 1 -3 -1 2 -1 1 2 -2 _diffrn_reflns_number 11398 _reflns_number_total 11045 _reflns_number_gt 5214 _reflns_observed_expression >3.0sigma(I) _diffrn_reflns_av_R_equivalents 0.030 _diffrn_reflns_av_sigmaI/netI 0.115 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 23 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_theta_min 2.52 _diffrn_reflns_theta_max 27.50 _diffrn_reflns_reduction_process 'Lp corrections applied' _diffrn_orient_matrix_UB_11 0.02839 _diffrn_orient_matrix_UB_12 0.03731 _diffrn_orient_matrix_UB_13 -0.02170 _diffrn_orient_matrix_UB_21 0.00811 _diffrn_orient_matrix_UB_22 -0.04540 _diffrn_orient_matrix_UB_23 -0.03122 _diffrn_orient_matrix_UB_31 -0.05600 _diffrn_orient_matrix_UB_32 0.01234 _diffrn_orient_matrix_UB_33 -0.04926 #------------------------------------------------------------------------------ loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_imag _atom_type_scat_source 'C' 'C' 0.003 0.002 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'H' 'H' 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; 'SeSe' -0.093 2.226 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'RuRu' -1.259 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_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_calc_flags _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ru(1) Ru 0.06410(5) 0.04149(4) 0.33791(5) 0.0335(2) Uani 1.00 d . . . Ru(2) Ru 0.17862(5) 0.03442(4) 0.20844(5) 0.0345(2) Uani 1.00 d . . . Ru(3) Ru 0.02540(5) 0.20605(4) 0.17974(5) 0.0355(2) Uani 1.00 d . . . Ru(4) Ru 0.23599(5) 0.19304(5) 0.37655(5) 0.0379(2) Uani 1.00 d . . . Se(1) Se 0.17905(6) 0.18434(6) 0.22201(6) 0.0380(3) Uani 1.00 d . . . Se(2) Se 0.08145(6) 0.18980(5) 0.33288(6) 0.0349(3) Uani 1.00 d . . . Se(3) Se 0.21255(6) 0.04340(6) 0.35802(6) 0.0366(3) Uani 1.00 d . . . Se(4) Se 0.03046(6) 0.05448(5) 0.18758(6) 0.0331(2) Uani 1.00 d . . . C(1) C -0.0020(6) -0.0744(5) 0.3276(6) 0.041(3) Uani 1.00 d . . . C(2) C 0.0751(6) -0.0754(5) 0.3983(6) 0.042(3) Uani 1.00 d . . . C(3) C 0.0982(6) -0.0140(6) 0.4588(6) 0.050(3) Uani 1.00 d . . . C(4) C 0.0435(7) 0.0506(6) 0.4475(7) 0.054(4) Uani 1.00 d . . . C(5) C -0.0354(7) 0.0506(6) 0.3733(7) 0.054(4) Uani 1.00 d . . . C(6) C -0.0590(6) -0.0093(6) 0.3141(6) 0.049(3) Uani 1.00 d . . . C(7) C -0.0318(6) -0.1394(6) 0.2602(6) 0.051(3) Uani 1.00 d . . . C(8) C 0.0405(8) -0.1791(7) 0.2529(8) 0.077(5) Uani 1.00 d . . . C(9) C -0.0834(10) -0.2012(8) 0.2760(10) 0.118(7) Uani 1.00 d . . . C(10) C 0.0707(9) 0.1195(6) 0.5106(8) 0.079(5) Uani 1.00 d . . . C(11) C 0.2012(6) 0.0372(6) 0.0983(6) 0.044(3) Uani 1.00 d . . . C(12) C 0.2794(6) 0.0319(6) 0.1751(7) 0.049(3) Uani 1.00 d . . . C(13) C 0.2949(6) -0.0296(7) 0.2319(7) 0.056(4) Uani 1.00 d . . . C(14) C 0.2347(7) -0.0892(6) 0.2193(7) 0.053(4) Uani 1.00 d . . . C(15) C 0.1576(6) -0.0838(5) 0.1468(7) 0.044(3) Uani 1.00 d . . . C(16) C 0.1393(6) -0.0233(6) 0.0857(6) 0.046(3) Uani 1.00 d . . . C(17) C 0.1871(7) 0.1030(6) 0.0393(6) 0.054(3) Uani 1.00 d . . . C(18) C 0.0952(8) 0.1241(6) -0.0172(7) 0.067(4) Uani 1.00 d . . . C(19) C 0.2318(8) 0.0873(7) -0.0128(8) 0.079(5) Uani 1.00 d . . . C(20) C 0.2522(7) -0.1534(6) 0.2833(7) 0.065(4) Uani 1.00 d . . . C(21) C -0.1123(6) 0.2142(6) 0.0923(6) 0.046(3) Uani 1.00 d . . . C(22) C -0.0914(6) 0.2707(6) 0.1568(6) 0.048(3) Uani 1.00 d . . . C(23) C -0.0265(7) 0.3272(5) 0.1751(7) 0.054(3) Uani 1.00 d . . . C(24) C 0.0178(7) 0.3285(6) 0.1292(8) 0.063(4) Uani 1.00 d . . . C(25) C -0.0041(8) 0.2720(7) 0.0659(7) 0.061(4) Uani 1.00 d . . . C(26) C -0.0676(7) 0.2179(6) 0.0480(6) 0.059(3) Uani 1.00 d . . . C(27) C -0.1802(7) 0.1507(6) 0.0733(9) 0.075(4) Uani 1.00 d . . . C(28) C -0.1981(8) 0.1346(7) 0.143(1) 0.094(5) Uani 1.00 d . . . C(29) C -0.2603(8) 0.1698(9) -0.0086(10) 0.122(6) Uani 1.00 d . . . C(30) C 0.0916(9) 0.3861(7) 0.1524(10) 0.100(6) Uani 1.00 d . . . C(31) C 0.3770(6) 0.1896(6) 0.4529(6) 0.049(3) Uani 1.00 d . . . C(32) C 0.3384(6) 0.1831(7) 0.5046(6) 0.056(3) Uani 1.00 d . . . C(33) C 0.2819(7) 0.2409(8) 0.5047(7) 0.064(4) Uani 1.00 d . . . C(34) C 0.2568(7) 0.3053(7) 0.4479(8) 0.066(4) Uani 1.00 d . . . C(35) C 0.2934(7) 0.3134(6) 0.3961(7) 0.058(3) Uani 1.00 d . . . C(36) C 0.3536(6) 0.2553(7) 0.3991(6) 0.052(3) Uani 1.00 d . . . C(37) C 0.4379(7) 0.1241(6) 0.4557(7) 0.059(4) Uani 1.00 d . . . C(38) C 0.4489(7) 0.1214(8) 0.3793(8) 0.082(5) Uani 1.00 d . . . C(39) C 0.5229(7) 0.1316(8) 0.5352(8) 0.084(4) Uani 1.00 d . . . C(40) C 0.1899(7) 0.3672(8) 0.4401(9) 0.098(5) Uani 1.00 d . . . C(41) C 0.438(1) 0.089(1) 0.779(1) 0.1683 Uiso 0.50 d P . . C(42) C 0.448(1) 0.109(2) 0.857(1) 0.1683 Uiso 0.50 d P . . C(43) C 0.378(2) 0.116(2) 0.869(1) 0.1683 Uiso 0.50 d P . . C(44) C 0.297(1) 0.104(2) 0.802(2) 0.1683 Uiso 0.50 d P . . C(45) C 0.286(1) 0.085(2) 0.724(2) 0.1683 Uiso 0.50 d P . . C(46) C 0.357(1) 0.078(2) 0.712(1) 0.1683 Uiso 0.50 d P . . C(47) C 0.516(2) 0.081(2) 0.765(2) 0.1683 Uiso 0.50 d P . . C(48) C 0.388(1) 0.110(1) 0.822(1) 0.1297 Uiso 0.50 d P . . C(49) C 0.4756(10) 0.104(2) 0.860(1) 0.1297 Uiso 0.50 d P . . C(50) C 0.5148(10) 0.080(2) 0.814(1) 0.1297 Uiso 0.50 d P . . C(51) C 0.466(1) 0.060(1) 0.730(1) 0.1297 Uiso 0.50 d P . . C(52) C 0.378(1) 0.066(2) 0.692(1) 0.1297 Uiso 0.50 d P . . C(53) C 0.3387(9) 0.090(1) 0.738(1) 0.1297 Uiso 0.50 d P . . C(54) C 0.344(2) 0.137(2) 0.872(2) 0.1297 Uiso 0.50 d P . . H(1) H 0.1136 -0.1179 0.4069 0.0510 Uiso 1.00 calc . . . H(2) H 0.1516 -0.0164 0.5078 0.0600 Uiso 1.00 calc . . . H(3) H -0.0736 0.0936 0.3639 0.0642 Uiso 1.00 calc . . . H(4) H -0.1124 -0.0073 0.2651 0.0584 Uiso 1.00 calc . . . H(5) H -0.0678 -0.1145 0.2084 0.0611 Uiso 1.00 calc . . . H(6) H 0.0780 -0.2039 0.3042 0.0930 Uiso 1.00 calc . . . H(7) H 0.0184 -0.2184 0.2101 0.0930 Uiso 1.00 calc . . . H(8) H 0.0703 -0.1395 0.2397 0.0930 Uiso 1.00 calc . . . H(9) H -0.1313 -0.1761 0.2751 0.1425 Uiso 1.00 calc . . . H(10) H -0.1019 -0.2413 0.2340 0.1425 Uiso 1.00 calc . . . H(11) H -0.0498 -0.2252 0.3289 0.1425 Uiso 1.00 calc . . . H(12) H 0.0832 0.0989 0.5636 0.0952 Uiso 1.00 calc . . . H(13) H 0.1195 0.1448 0.5140 0.0952 Uiso 1.00 calc . . . H(14) H 0.0260 0.1576 0.4931 0.0952 Uiso 1.00 calc . . . H(15) H 0.3216 0.0716 0.1874 0.0582 Uiso 1.00 calc . . . H(16) H 0.3482 -0.0314 0.2811 0.0672 Uiso 1.00 calc . . . H(17) H 0.1150 -0.1223 0.1377 0.0529 Uiso 1.00 calc . . . H(18) H 0.0861 -0.0230 0.0364 0.0555 Uiso 1.00 calc . . . H(19) H 0.2128 0.1494 0.0718 0.0646 Uiso 1.00 calc . . . H(20) H 0.0696 0.1396 0.0155 0.0803 Uiso 1.00 calc . . . H(21) H 0.0919 0.1673 -0.0526 0.0803 Uiso 1.00 calc . . . H(22) H 0.0664 0.0787 -0.0501 0.0803 Uiso 1.00 calc . . . H(23) H 0.2101 0.0396 -0.0443 0.0955 Uiso 1.00 calc . . . H(24) H 0.2221 0.1313 -0.0494 0.0955 Uiso 1.00 calc . . . H(25) H 0.2909 0.0815 0.0231 0.0955 Uiso 1.00 calc . . . H(26) H 0.2046 -0.1880 0.2645 0.0782 Uiso 1.00 calc . . . H(27) H 0.3004 -0.1836 0.2915 0.0782 Uiso 1.00 calc . . . H(28) H 0.2627 -0.1292 0.3343 0.0782 Uiso 1.00 calc . . . H(29) H -0.1211 0.2705 0.1879 0.0577 Uiso 1.00 calc . . . H(30) H -0.0125 0.3647 0.2188 0.0643 Uiso 1.00 calc . . . H(31) H 0.0256 0.2710 0.0348 0.0729 Uiso 1.00 calc . . . H(32) H -0.0819 0.1814 0.0034 0.0702 Uiso 1.00 calc . . . H(33) H -0.1584 0.1020 0.0641 0.0905 Uiso 1.00 calc . . . H(34) H -0.2187 0.1821 0.1563 0.1126 Uiso 1.00 calc . . . H(35) H -0.2394 0.0934 0.1281 0.1126 Uiso 1.00 calc . . . H(36) H -0.1475 0.1180 0.1911 0.1126 Uiso 1.00 calc . . . H(37) H -0.2816 0.2208 -0.0045 0.1466 Uiso 1.00 calc . . . H(38) H -0.2470 0.1705 -0.0529 0.1466 Uiso 1.00 calc . . . H(39) H -0.3019 0.1299 -0.0191 0.1466 Uiso 1.00 calc . . . H(40) H 0.1348 0.3750 0.2074 0.1201 Uiso 1.00 calc . . . H(41) H 0.1135 0.3794 0.1148 0.1201 Uiso 1.00 calc . . . H(42) H 0.0725 0.4398 0.1494 0.1201 Uiso 1.00 calc . . . H(43) H 0.3514 0.1380 0.5404 0.0674 Uiso 1.00 calc . . . H(44) H 0.2605 0.2366 0.5430 0.0774 Uiso 1.00 calc . . . H(45) H 0.2783 0.3575 0.3588 0.0699 Uiso 1.00 calc . . . H(46) H 0.3781 0.2618 0.3637 0.0624 Uiso 1.00 calc . . . H(47) H 0.4141 0.0741 0.4586 0.0708 Uiso 1.00 calc . . . H(48) H 0.4850 0.0780 0.3837 0.0991 Uiso 1.00 calc . .. H(49) H 0.3954 0.1143 0.3315 0.0991 Uiso 1.00 calc . . . H(50) H 0.4734 0.1704 0.3746 0.0991 Uiso 1.00 calc . . . H(51) H 0.5143 0.1262 0.5823 0.1012 Uiso 1.00 calc . . . H(52) H 0.5601 0.0907 0.5362 0.1012 Uiso 1.00 calc . . . H(53) H 0.5469 0.1827 0.5365 0.1012 Uiso 1.00 calc . . . H(54) H 0.2144 0.4193 0.4517 0.1172 Uiso 1.00 calc . . . H(55) H 0.1437 0.3659 0.3853 0.1172 Uiso 1.00 calc . . . H(56) H 0.1706 0.3546 0.4788 0.1172 Uiso 1.00 calc . . . 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) 0.0367(4) 0.0300(4) 0.0389(5) -0.0004(3) 0.0222(4) 0.0020(3) Ru(2) 0.0353(4) 0.0330(4) 0.0392(5) -0.0007(3) 0.0211(4) -0.0054(4) Ru(3) 0.0418(4) 0.0279(4) 0.0373(4) 0.0031(3) 0.0193(4) 0.0007(3) Ru(4) 0.0363(4) 0.0375(4) 0.0404(5) -0.0076(4) 0.0186(4) -0.0085(4) Se(1) 0.0445(6) 0.0340(5) 0.0418(6) -0.0050(4) 0.0259(5) -0.0031(4) Se(2) 0.0391(5) 0.0310(5) 0.0391(6) -0.0008(4) 0.0222(5) -0.0026(4) Se(3) 0.0353(5) 0.0368(5) 0.0375(5) 0.0016(4) 0.0172(4) 0.0003(4) Se(4) 0.0340(5) 0.0284(5) 0.0377(5) 0.0002(4) 0.0178(4) -0.0022(4) C(1) 0.046(6) 0.034(5) 0.052(6) 0.004(5) 0.031(5) 0.013(5) C(2) 0.057(7) 0.030(5) 0.047(6) -0.003(5) 0.030(5) 0.003(5) C(3) 0.064(7) 0.044(6) 0.043(6) -0.007(5) 0.026(6) 0.008(5) C(4) 0.074(8) 0.060(7) 0.055(7) -0.022(6) 0.051(7) -0.010(6) C(5) 0.056(7) 0.047(6) 0.079(8) -0.003(6) 0.049(7) 0.006(6) C(6) 0.040(6) 0.052(6) 0.057(7) -0.009(5) 0.026(5) 0.003(5) C(7) 0.060(7) 0.041(6) 0.051(7) -0.016(5) 0.025(6) 0.002(5) C(8) 0.096(10) 0.066(8) 0.092(10) -0.002(7) 0.063(8) -0.017(7) C(9) 0.16(2) 0.09(1) 0.15(1) -0.07(1) 0.12(1) -0.064(10) C(10) 0.14(1) 0.045(7) 0.092(10) -0.017(7) 0.090(10) -0.013(6) C(11) 0.051(6) 0.043(6) 0.050(6) -0.004(5) 0.034(5) -0.013(5) C(12) 0.043(6) 0.049(6) 0.065(7) -0.006(5) 0.035(6) -0.012(6) C(13) 0.055(7) 0.057(7) 0.058(7) 0.008(6) 0.029(6) -0.012(6) C(14) 0.061(7) 0.036(6) 0.076(8) 0.014(5) 0.042(7) 0.000(6) C(15) 0.052(6) 0.032(5) 0.061(7) -0.014(5) 0.037(6) -0.023(5) C(16) 0.049(6) 0.049(6) 0.048(6) -0.007(5) 0.028(5) -0.016(5) C(17) 0.071(8) 0.047(6) 0.054(7) -0.013(6) 0.038(6) -0.015(5) C(18) 0.086(9) 0.051(7) 0.055(7) 0.004(6) 0.027(7) 0.001(6) C(19) 0.12(1) 0.073(9) 0.080(9) -0.010(8) 0.070(9) -0.007(7) C(20) 0.071(8) 0.052(7) 0.069(8) 0.024(6) 0.031(7) 0.006(6) C(21) 0.041(6) 0.044(6) 0.042(6) 0.008(5) 0.011(5) 0.002(5) C(22) 0.049(6) 0.037(6) 0.052(7) 0.010(5) 0.018(5) 0.002(5) C(23) 0.070(8) 0.027(5) 0.067(7) 0.012(5) 0.034(6) 0.002(5) C(24) 0.081(8) 0.026(5) 0.091(9) 0.008(6) 0.048(8) 0.013(6) C(25) 0.095(9) 0.041(7) 0.055(7) 0.022(6) 0.044(7) 0.017(6) C(26) 0.071(8) 0.050(7) 0.036(6) 0.023(6) 0.010(6) 0.003(5) C(27) 0.050(7) 0.038(7) 0.11(1) 0.013(6) 0.020(7) -0.012(7) C(28) 0.082(10) 0.066(9) 0.15(1) -0.016(7) 0.07(1) -0.002(9) C(29) 0.056(9) 0.10(1) 0.14(1) 0.017(8) -0.014(9) -0.02(1) C(30) 0.10(1) 0.044(7) 0.17(2) -0.002(7) 0.08(1) 0.026(9) C(31) 0.040(6) 0.052(7) 0.053(7) -0.011(5) 0.021(5) -0.020(6) C(32) 0.037(6) 0.065(7) 0.054(7) -0.008(5) 0.012(5) -0.007(6) C(33) 0.057(8) 0.076(9) 0.064(8) -0.027(7) 0.031(7) -0.029(7) C(34) 0.042(6) 0.058(8) 0.085(9) -0.014(6) 0.021(7) -0.034(7) C(35) 0.051(7) 0.038(6) 0.068(8) -0.016(5) 0.015(6) -0.013(6) C(36) 0.046(6) 0.055(7) 0.060(7) -0.019(5) 0.029(6) -0.014(6) C(37) 0.046(6) 0.061(8) 0.064(8) -0.002(5) 0.021(6) -0.002(6) C(38) 0.060(8) 0.10(1) 0.082(10) 0.003(7) 0.033(7) -0.016(8) C(39) 0.047(7) 0.09(1) 0.079(9) 0.011(7) 0.003(7) 0.005(8) C(40) 0.059(8) 0.089(10) 0.14(1) -0.022(7) 0.046(9) -0.073(9) #------------------------------------------------------------------------------ _refine_special_details ; Refinement based on F against all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F, conventional R-factors (R) are calculated on F, with F set to zero for negative F. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. thus the refinement was done using all reflections. ; _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo) + 0.00022|Fo|^2^]' _refine_ls_hydrogen_treatment noref _refine_ls_extinction_method 'Zachariasen(1967) type 2 Gaussian isotropic' _refine_ls_extinction_coef 0.00017(6) _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _refine_ls_number_reflns 5214 _refine_ls_number_parameters 448 _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_R_factor_all 0.0405 _refine_ls_R_factor_gt 0.0405 _refine_ls_wR_factor_all ? _refine_ls_wR_factor_ref 0.0439 _refine_ls_wR_factor_gt 0.0439 _refine_ls_goodness_of_fit_all ? _refine_ls_goodness_of_fit_ref 1.304 _refine_ls_shift/su_max 0.0830 _refine_ls_shift/su_mean 0.0230 _refine_diff_density_min -0.64 _refine_diff_density_max 0.82 #------------------------------------------------------------------------------ _geom_special_details ; ? ; 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(2) 2.497(1) 1_555 1_555 yes Ru(1) Se(3) 2.517(2) 1_555 1_555 yes Ru(1) Se(4) 2.529(1) 1_555 1_555 yes Ru(1) C(1) 2.227(10) 1_555 1_555 yes Ru(1) C(2) 2.201(10) 1_555 1_555 yes Ru(1) C(3) 2.20(1) 1_555 1_555 yes Ru(1) C(4) 2.21(1) 1_555 1_555 yes Ru(1) C(5) 2.18(1) 1_555 1_555 yes Ru(1) C(6) 2.21(1) 1_555 1_555 yes Ru(2) Se(1) 2.509(1) 1_555 1_555 yes Ru(2) Se(3) 2.509(1) 1_555 1_555 yes Ru(2) Se(4) 2.528(1) 1_555 1_555 yes Ru(2) C(11) 2.24(1) 1_555 1_555 yes Ru(2) C(12) 2.17(1) 1_555 1_555 yes Ru(2) C(13) 2.20(1) 1_555 1_555 yes Ru(2) C(14) 2.26(1) 1_555 1_555 yes Ru(2) C(15) 2.210(10) 1_555 1_555 yes Ru(2) C(16) 2.23(1) 1_555 1_555 yes Ru(3) Se(1) 2.515(1) 1_555 1_555 yes Ru(3) Se(2) 2.499(1) 1_555 1_555 yes Ru(3) Se(4) 2.527(1) 1_555 1_555 yes Ru(3) C(21) 2.218(9) 1_555 1_555 yes Ru(3) C(22) 2.21(1) 1_555 1_555 yes Ru(3) C(23) 2.207(10) 1_555 1_555 yes Ru(3) C(24) 2.22(1) 1_555 1_555 yes Ru(3) C(25) 2.19(1) 1_555 1_555 yes Ru(3) C(26) 2.188(9) 1_555 1_555 yes Ru(4) Se(1) 2.510(1) 1_555 1_555 yes Ru(4) Se(2) 2.500(1) 1_555 1_555 yes Ru(4) Se(3) 2.523(1) 1_555 1_555 yes Ru(4) C(31) 2.236(9) 1_555 1_555 yes Ru(4) C(32) 2.186(9) 1_555 1_555 yes Ru(4) C(33) 2.23(1) 1_555 1_555 yes Ru(4) C(34) 2.21(1) 1_555 1_555 yes Ru(4) C(35) 2.20(1) 1_555 1_555 yes Ru(4) C(36) 2.21(1) 1_555 1_555 yes C(1) C(2) 1.37(1) 1_555 1_555 yes C(1) C(6) 1.43(1) 1_555 1_555 yes C(1) C(7) 1.53(1) 1_555 1_555 yes C(2) C(3) 1.42(1) 1_555 1_555 yes C(3) C(4) 1.40(2) 1_555 1_555 yes C(4) C(5) 1.42(1) 1_555 1_555 yes C(4) C(10) 1.53(2) 1_555 1_555 yes C(5) C(6) 1.38(2) 1_555 1_555 yes C(7) C(8) 1.52(2) 1_555 1_555 yes C(7) C(9) 1.50(2) 1_555 1_555 yes C(11) C(12) 1.44(1) 1_555 1_555 yes C(11) C(16) 1.44(1) 1_555 1_555 yes C(11) C(17) 1.47(2) 1_555 1_555 yes C(12) C(13) 1.39(2) 1_555 1_555 yes C(13) C(14) 1.40(2) 1_555 1_555 yes C(14) C(15) 1.39(1) 1_555 1_555 yes C(14) C(20) 1.51(2) 1_555 1_555 yes C(15) C(16) 1.42(1) 1_555 1_555 yes C(17) C(18) 1.51(1) 1_555 1_555 yes C(17) C(19) 1.54(2) 1_555 1_555 yes C(21) C(22) 1.41(1) 1_555 1_555 yes C(21) C(26) 1.39(2) 1_555 1_555 yes C(21) C(27) 1.53(2) 1_555 1_555 yes C(22) C(23) 1.41(1) 1_555 1_555 yes C(23) C(24) 1.41(2) 1_555 1_555 yes C(24) C(25) 1.40(2) 1_555 1_555 yes C(24) C(30) 1.52(2) 1_555 1_555 yes C(25) C(26) 1.37(2) 1_555 1_555 yes C(27) C(28) 1.49(3) 1_555 1_555 yes C(27) C(29) 1.53(2) 1_555 1_555 yes C(31) C(32) 1.42(2) 1_555 1_555 yes C(31) C(36) 1.40(1) 1_555 1_555 yes C(31) C(37) 1.53(2) 1_555 1_555 yes C(32) C(33) 1.40(2) 1_555 1_555 yes C(33) C(34) 1.41(2) 1_555 1_555 yes C(34) C(35) 1.40(2) 1_555 1_555 yes C(34) C(40) 1.54(2) 1_555 1_555 yes C(35) C(36) 1.43(2) 1_555 1_555 yes C(37) C(38) 1.50(2) 1_555 1_555 yes C(37) C(39) 1.53(1) 1_555 1_555 yes C(41) C(42) 1.39(3) 1_555 1_555 yes C(41) C(46) 1.39(2) 1_555 1_555 yes C(41) C(47) 1.54(4) 1_555 1_555 yes C(41) C(48) 1.50(3) 1_555 1_555 yes C(41) C(49) 1.33(3) 1_555 1_555 yes C(41) C(50) 1.22(2) 1_555 1_555 yes C(41) C(51) 1.31(4) 1_555 1_555 yes C(41) C(52) 1.49(2) 1_555 1_555 yes C(41) C(53) 1.57(2) 1_555 1_555 yes C(42) C(43) 1.39(4) 1_555 1_555 yes C(42) C(48) 0.97(2) 1_555 1_555 yes C(42) C(49) 0.47(3) 1_555 1_555 yes C(42) C(50) 1.79(4) 1_555 1_555 yes C(43) C(44) 1.39(3) 1_555 1_555 yes C(43) C(48) 0.97(4) 1_555 1_555 yes C(43) C(54) 0.73(5) 1_555 1_555 yes C(44) C(45) 1.39(5) 1_555 1_555 yes C(44) C(48) 1.50(3) 1_555 1_555 yes C(44) C(53) 1.70(4) 1_555 1_555 yes C(44) C(54) 1.27(4) 1_555 1_555 yes C(45) C(46) 1.39(4) 1_555 1_555 yes C(45) C(53) 0.86(3) 1_555 1_555 yes C(46) C(52) 0.68(4) 1_555 1_555 yes C(46) C(53) 0.72(4) 1_555 1_555 yes C(47) C(50) 0.90(5) 1_555 1_555 yes C(47) C(51) 0.89(3) 1_555 1_555 yes C(48) C(49) 1.39(2) 1_555 1_555 yes C(48) C(53) 1.39(2) 1_555 1_555 yes C(48) C(54) 1.54(4) 1_555 1_555 yes C(49) C(50) 1.39(4) 1_555 1_555 yes C(50) C(51) 1.39(3) 1_555 1_555 yes C(51) C(52) 1.39(3) 1_555 1_555 yes C(52) C(53) 1.39(4) 1_555 1_555 yes #------------------------------------------------------------------------------ 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(2) Ru(1) Se(3) 81.38(4) 1_555 1_555 1_555 yes Se(2) Ru(1) Se(4) 81.03(4) 1_555 1_555 1_555 yes Se(2) Ru(1) C(1) 157.7(3) 1_555 1_555 1_555 yes Se(2) Ru(1) C(2) 155.6(2) 1_555 1_555 1_555 yes Se(2) Ru(1) C(3) 118.3(3) 1_555 1_555 1_555 yes Se(2) Ru(1) C(4) 92.5(3) 1_555 1_555 1_555 yes Se(2) Ru(1) C(5) 94.4(3) 1_555 1_555 1_555 yes Se(2) Ru(1) C(6) 120.2(3) 1_555 1_555 1_555 yes Se(3) Ru(1) Se(4) 80.86(4) 1_555 1_555 1_555 yes Se(3) Ru(1) C(1) 120.7(3) 1_555 1_555 1_555 yes Se(3) Ru(1) C(2) 96.0(3) 1_555 1_555 1_555 yes Se(3) Ru(1) C(3) 95.4(3) 1_555 1_555 1_555 yes Se(3) Ru(1) C(4) 119.6(3) 1_555 1_555 1_555 yes Se(3) Ru(1) C(5) 157.0(3) 1_555 1_555 1_555 yes Se(3) Ru(1) C(6) 158.0(3) 1_555 1_555 1_555 yes Se(4) Ru(1) C(1) 98.2(3) 1_555 1_555 1_555 yes Se(4) Ru(1) C(2) 122.7(3) 1_555 1_555 1_555 yes Se(4) Ru(1) C(3) 159.8(3) 1_555 1_555 1_555 yes Se(4) Ru(1) C(4) 157.6(3) 1_555 1_555 1_555 yes Se(4) Ru(1) C(5) 121.0(3) 1_555 1_555 1_555 yes Se(4) Ru(1) C(6) 97.1(3) 1_555 1_555 1_555 yes C(1) Ru(1) C(2) 36.1(3) 1_555 1_555 1_555 yes C(1) Ru(1) C(3) 66.5(4) 1_555 1_555 1_555 yes C(1) Ru(1) C(4) 79.7(4) 1_555 1_555 1_555 yes C(1) Ru(1) C(5) 66.7(4) 1_555 1_555 1_555 yes C(1) Ru(1) C(6) 37.6(4) 1_555 1_555 1_555 yes C(2) Ru(1) C(3) 37.6(4) 1_555 1_555 1_555 yes C(2) Ru(1) C(4) 67.6(4) 1_555 1_555 1_555 yes C(2) Ru(1) C(5) 78.5(4) 1_555 1_555 1_555 yes C(2) Ru(1) C(6) 66.5(4) 1_555 1_555 1_555 yes C(3) Ru(1) C(4) 37.1(4) 1_555 1_555 1_555 yes C(3) Ru(1) C(5) 66.6(4) 1_555 1_555 1_555 yes C(3) Ru(1) C(6) 78.9(4) 1_555 1_555 1_555 yes C(4) Ru(1) C(5) 37.6(4) 1_555 1_555 1_555 yes C(4) Ru(1) C(6) 67.5(4) 1_555 1_555 1_555 yes C(5) Ru(1) C(6) 36.6(4) 1_555 1_555 1_555 yes Se(1) Ru(2) Se(3) 81.08(4) 1_555 1_555 1_555 yes Se(1) Ru(2) Se(4) 80.58(4) 1_555 1_555 1_555 yes Se(1) Ru(2) C(11) 94.3(2) 1_555 1_555 1_555 yes Se(1) Ru(2) C(12) 94.8(3) 1_555 1_555 1_555 yes Se(1) Ru(2) C(13) 120.3(3) 1_555 1_555 1_555 yes Se(1) Ru(2) C(14) 156.7(3) 1_555 1_555 1_555 yes Se(1) Ru(2) C(15) 158.3(3) 1_555 1_555 1_555 yes Se(1) Ru(2) C(16) 121.0(3) 1_555 1_555 1_555 yes Se(3) Ru(2) Se(4) 81.02(4) 1_555 1_555 1_555 yes Se(3) Ru(2) C(11) 158.0(2) 1_555 1_555 1_555 yes Se(3) Ru(2) C(12) 120.6(2) 1_555 1_555 1_555 yes Se(3) Ru(2) C(13) 96.0(3) 1_555 1_555 1_555 yes Se(3) Ru(2) C(14) 95.4(3) 1_555 1_555 1_555 yes Se(3) Ru(2) C(15) 120.2(3) 1_555 1_555 1_555 yes Se(3) Ru(2) C(16) 157.2(3) 1_555 1_555 1_555 yes Se(4) Ru(2) C(11) 119.7(2) 1_555 1_555 1_555 yes Se(4) Ru(2) C(12) 157.2(3) 1_555 1_555 1_555 yes Se(4) Ru(2) C(13) 158.4(3) 1_555 1_555 1_555 yes Se(4) Ru(2) C(14) 121.9(3) 1_555 1_555 1_555 yes Se(4) Ru(2) C(15) 97.5(3) 1_555 1_555 1_555 yes Se(4) Ru(2) C(16) 95.9(3) 1_555 1_555 1_555 yes C(11) Ru(2) C(12) 38.0(3) 1_555 1_555 1_555 yes C(11) Ru(2) C(13) 67.6(4) 1_555 1_555 1_555 yes C(11) Ru(2) C(14) 80.3(4) 1_555 1_555 1_555 yes C(11) Ru(2) C(15) 67.7(4) 1_555 1_555 1_555 yes C(11) Ru(2) C(16) 37.5(4) 1_555 1_555 1_555 yes C(12) Ru(2) C(13) 37.0(4) 1_555 1_555 1_555 yes C(12) Ru(2) C(14) 67.0(5) 1_555 1_555 1_555 yes C(12) Ru(2) C(15) 78.5(4) 1_555 1_555 1_555 yes C(12) Ru(2) C(16) 67.1(4) 1_555 1_555 1_555 yes C(13) Ru(2) C(14) 36.7(4) 1_555 1_555 1_555 yes C(13) Ru(2) C(15) 65.3(4) 1_555 1_555 1_555 yes C(13) Ru(2) C(16) 78.4(4) 1_555 1_555 1_555 yes C(14) Ru(2) C(15) 36.2(3) 1_555 1_555 1_555 yes C(14) Ru(2) C(16) 66.9(4) 1_555 1_555 1_555 yes C(15) Ru(2) C(16) 37.4(4) 1_555 1_555 1_555 yes Se(1) Ru(3) Se(2) 81.17(4) 1_555 1_555 1_555 yes Se(1) Ru(3) Se(4) 80.48(4) 1_555 1_555 1_555 yes Se(1) Ru(3) C(21) 156.1(3) 1_555 1_555 1_555 yes Se(1) Ru(3) C(22) 158.7(2) 1_555 1_555 1_555 yes Se(1) Ru(3) C(23) 121.7(3) 1_555 1_555 1_555 yes Se(1) Ru(3) C(24) 95.7(3) 1_555 1_555 1_555 yes Se(1) Ru(3) C(25) 95.4(4) 1_555 1_555 1_555 yes Se(1) Ru(3) C(26) 120.0(4) 1_555 1_555 1_555 yes Se(2) Ru(3) Se(4) 81.02(4) 1_555 1_555 1_555 yes Se(2) Ru(3) C(21) 121.8(3) 1_555 1_555 1_555 yes Se(2) Ru(3) C(22) 95.8(3) 1_555 1_555 1_555 yes Se(2) Ru(3) C(23) 94.5(3) 1_555 1_555 1_555 yes Se(2) Ru(3) C(24) 118.7(3) 1_555 1_555 1_555 yes Se(2) Ru(3) C(25) 155.3(3) 1_555 1_555 1_555 yes Se(2) Ru(3) C(26) 158.6(4) 1_555 1_555 1_555 yes Se(4) Ru(3) C(21) 95.7(3) 1_555 1_555 1_555 yes Se(4) Ru(3) C(22) 120.1(3) 1_555 1_555 1_555 yes Se(4) Ru(3) C(23) 156.6(3) 1_555 1_555 1_555 yes Se(4) Ru(3) C(24) 159.4(4) 1_555 1_555 1_555 yes Se(4) Ru(3) C(25) 122.8(3) 1_555 1_555 1_555 yes Se(4) Ru(3) C(26) 98.1(3) 1_555 1_555 1_555 yes C(21) Ru(3) C(22) 37.1(4) 1_555 1_555 1_555 yes C(21) Ru(3) C(23) 67.1(4) 1_555 1_555 1_555 yes C(21) Ru(3) C(24) 79.6(4) 1_555 1_555 1_555 yes C(21) Ru(3) C(25) 66.7(5) 1_555 1_555 1_555 yes C(21) Ru(3) C(26) 36.8(5) 1_555 1_555 1_555 yes C(22) Ru(3) C(23) 37.2(4) 1_555 1_555 1_555 yes C(22) Ru(3) C(24) 67.1(5) 1_555 1_555 1_555 yes C(22) Ru(3) C(25) 78.5(5) 1_555 1_555 1_555 yes C(22) Ru(3) C(26) 65.9(5) 1_555 1_555 1_555 yes C(23) Ru(3) C(24) 37.2(6) 1_555 1_555 1_555 yes C(23) Ru(3) C(25) 66.4(5) 1_555 1_555 1_555 yes C(23) Ru(3) C(26) 77.8(4) 1_555 1_555 1_555 yes C(24) Ru(3) C(25) 37.0(4) 1_555 1_555 1_555 yes C(24) Ru(3) C(26) 66.1(4) 1_555 1_555 1_555 yes C(25) Ru(3) C(26) 36.4(4) 1_555 1_555 1_555 yes Se(1) Ru(4) Se(2) 81.26(4) 1_555 1_555 1_555 yes Se(1) Ru(4) Se(3) 80.78(4) 1_555 1_555 1_555 yes Se(1) Ru(4) C(31) 115.5(3) 1_555 1_555 1_555 yes Se(1) Ru(4) C(32) 152.1(4) 1_555 1_555 1_555 yes Se(1) Ru(4) C(33) 162.3(3) 1_555 1_555 1_555 yes Se(1) Ru(4) C(34) 125.3(3) 1_555 1_555 1_555 yes Se(1) Ru(4) C(35) 98.2(3) 1_555 1_555 1_555 yes Se(1) Ru(4) C(36) 94.3(3) 1_555 1_555 1_555 yes Se(2) Ru(4) Se(3) 81.20(4) 1_555 1_555 1_555 yes Se(2) Ru(4) C(31) 162.8(3) 1_555 1_555 1_555 yes Se(2) Ru(4) C(32) 125.3(4) 1_555 1_555 1_555 yes Se(2) Ru(4) C(33) 98.0(3) 1_555 1_555 1_555 yes Se(2) Ru(4) C(34) 93.1(3) 1_555 1_555 1_555 yes Se(2) Ru(4) C(35) 115.8(3) 1_555 1_555 1_555 yes Se(2) Ru(4) C(36) 152.7(3) 1_555 1_555 1_555 yes Se(3) Ru(4) C(31) 97.2(3) 1_555 1_555 1_555 yes Se(3) Ru(4) C(32) 94.0(3) 1_555 1_555 1_555 yes Se(3) Ru(4) C(33) 116.6(3) 1_555 1_555 1_555 yes Se(3) Ru(4) C(34) 152.4(4) 1_555 1_555 1_555 yes Se(3) Ru(4) C(35) 162.8(3) 1_555 1_555 1_555 yes Se(3) Ru(4) C(36) 124.9(3) 1_555 1_555 1_555 yes C(31) Ru(4) C(32) 37.5(5) 1_555 1_555 1_555 yes C(31) Ru(4) C(33) 67.3(5) 1_555 1_555 1_555 yes C(31) Ru(4) C(34) 80.3(4) 1_555 1_555 1_555 yes C(31) Ru(4) C(35) 67.6(4) 1_555 1_555 1_555 yes C(31) Ru(4) C(36) 36.6(4) 1_555 1_555 1_555 yes C(32) Ru(4) C(33) 37.0(4) 1_555 1_555 1_555 yes C(32) Ru(4) C(34) 67.2(4) 1_555 1_555 1_555 yes C(32) Ru(4) C(35) 78.8(4) 1_555 1_555 1_555 yes C(32) Ru(4) C(36) 66.1(4) 1_555 1_555 1_555 yes C(33) Ru(4) C(34) 37.0(5) 1_555 1_555 1_555 yes C(33) Ru(4) C(35) 66.1(5) 1_555 1_555 1_555 yes C(33) Ru(4) C(36) 78.3(5) 1_555 1_555 1_555 yes C(34) Ru(4) C(35) 36.9(6) 1_555 1_555 1_555 yes C(34) Ru(4) C(36) 67.5(5) 1_555 1_555 1_555 yes C(35) Ru(4) C(36) 37.9(4) 1_555 1_555 1_555 yes Ru(2) Se(1) Ru(3) 99.32(4) 1_555 1_555 1_555 yes Ru(2) Se(1) Ru(4) 98.59(4) 1_555 1_555 1_555 yes Ru(3) Se(1) Ru(4) 97.64(5) 1_555 1_555 1_555 yes Ru(1) Se(2) Ru(3) 99.11(4) 1_555 1_555 1_555 yes Ru(1) Se(2) Ru(4) 98.59(4) 1_555 1_555 1_555 yes Ru(3) Se(2) Ru(4) 98.34(5) 1_555 1_555 1_555 yes Ru(1) Se(3) Ru(2) 98.86(4) 1_555 1_555 1_555 yes Ru(1) Se(3) Ru(4) 97.44(4) 1_555 1_555 1_555 yes Ru(2) Se(3) Ru(4) 98.23(4) 1_555 1_555 1_555 yes Ru(1) Se(4) Ru(2) 98.04(4) 1_555 1_555 1_555 yes Ru(1) Se(4) Ru(3) 97.50(4) 1_555 1_555 1_555 yes Ru(2) Se(4) Ru(3) 98.47(4) 1_555 1_555 1_555 yes Ru(1) C(1) C(2) 70.9(6) 1_555 1_555 1_555 yes Ru(1) C(1) C(6) 70.6(6) 1_555 1_555 1_555 yes Ru(1) C(1) C(7) 130.3(9) 1_555 1_555 1_555 yes C(2) C(1) C(6) 119.3(9) 1_555 1_555 1_555 yes C(2) C(1) C(7) 123.9(9) 1_555 1_555 1_555 yes C(6) C(1) C(7) 116.8(7) 1_555 1_555 1_555 yes Ru(1) C(2) C(1) 73.0(6) 1_555 1_555 1_555 yes Ru(1) C(2) C(3) 71.1(6) 1_555 1_555 1_555 yes Ru(1) C(2) H(1) 128(1) 1_555 1_555 1_555 no C(1) C(2) C(3) 121.0(9) 1_555 1_555 1_555 yes C(1) C(2) H(1) 119.5(9) 1_555 1_555 1_555 no C(3) C(2) H(1) 119.5(8) 1_555 1_555 1_555 no Ru(1) C(3) C(2) 71.3(6) 1_555 1_555 1_555 yes Ru(1) C(3) C(4) 72.1(7) 1_555 1_555 1_555 yes Ru(1) C(3) H(2) 129(1) 1_555 1_555 1_555 no C(2) C(3) C(4) 121.0(8) 1_555 1_555 1_555 yes C(2) C(3) H(2) 119(1) 1_555 1_555 1_555 no C(4) C(3) H(2) 119.5(10) 1_555 1_555 1_555 no Ru(1) C(4) C(3) 70.8(8) 1_555 1_555 1_555 yes Ru(1) C(4) C(5) 70.0(8) 1_555 1_555 1_555 yes Ru(1) C(4) C(10) 127.0(10) 1_555 1_555 1_555 yes C(3) C(4) C(5) 116.8(10) 1_555 1_555 1_555 yes C(3) C(4) C(10) 120.9(8) 1_555 1_555 1_555 yes C(5) C(4) C(10) 122(1) 1_555 1_555 1_555 yes Ru(1) C(5) C(4) 72.4(8) 1_555 1_555 1_555 yes Ru(1) C(5) C(6) 72.8(8) 1_555 1_555 1_555 yes Ru(1) C(5) H(3) 128(1) 1_555 1_555 1_555 no C(4) C(5) C(6) 122.8(10) 1_555 1_555 1_555 yes C(4) C(5) H(3) 118(1) 1_555 1_555 1_555 no C(6) C(5) H(3) 118.6(9) 1_555 1_555 1_555 no Ru(1) C(6) C(1) 71.8(6) 1_555 1_555 1_555 yes Ru(1) C(6) C(5) 70.6(7) 1_555 1_555 1_555 yes Ru(1) C(6) H(4) 129.6(10) 1_555 1_555 1_555 no C(1) C(6) C(5) 119.1(8) 1_555 1_555 1_555 yes C(1) C(6) H(4) 120(1) 1_555 1_555 1_555 no C(5) C(6) H(4) 120(1) 1_555 1_555 1_555 no C(1) C(7) C(8) 113.2(8) 1_555 1_555 1_555 yes C(1) C(7) C(9) 109(1) 1_555 1_555 1_555 yes C(1) C(7) H(5) 107.7(9) 1_555 1_555 1_555 no C(8) C(7) C(9) 110(1) 1_555 1_555 1_555 yes C(8) C(7) H(5) 107(1) 1_555 1_555 1_555 no C(9) C(7) H(5) 107.7(9) 1_555 1_555 1_555 no C(7) C(8) H(6) 109(1) 1_555 1_555 1_555 no C(7) C(8) H(7) 109(1) 1_555 1_555 1_555 no C(7) C(8) H(8) 109(1) 1_555 1_555 1_555 no H(6) C(8) H(7) 109(1) 1_555 1_555 1_555 no H(6) C(8) H(8) 109(1) 1_555 1_555 1_555 no H(7) C(8) H(8) 109(1) 1_555 1_555 1_555 no C(7) C(9) H(9) 109(1) 1_555 1_555 1_555 no C(7) C(9) H(10) 109(1) 1_555 1_555 1_555 no C(7) C(9) H(11) 109(1) 1_555 1_555 1_555 no H(9) C(9) H(10) 109(1) 1_555 1_555 1_555 no H(9) C(9) H(11) 109(2) 1_555 1_555 1_555 no H(10) C(9) H(11) 109(1) 1_555 1_555 1_555 no C(4) C(10) H(12) 109.5(10) 1_555 1_555 1_555 no C(4) C(10) H(13) 109(1) 1_555 1_555 1_555 no C(4) C(10) H(14) 109.4(9) 1_555 1_555 1_555 no H(12) C(10) H(13) 109(1) 1_555 1_555 1_555 no H(12) C(10) H(14) 109(1) 1_555 1_555 1_555 no H(13) C(10) H(14) 109(1) 1_555 1_555 1_555 no Ru(2) C(11) C(12) 68.5(7) 1_555 1_555 1_555 yes Ru(2) C(11) C(16) 70.6(7) 1_555 1_555 1_555 yes Ru(2) C(11) C(17) 129.3(8) 1_555 1_555 1_555 yes C(12) C(11) C(16) 115.6(9) 1_555 1_555 1_555 yes C(12) C(11) C(17) 120.5(9) 1_555 1_555 1_555 yes C(16) C(11) C(17) 123.8(8) 1_555 1_555 1_555 yes Ru(2) C(12) C(11) 73.6(7) 1_555 1_555 1_555 yes Ru(2) C(12) C(13) 72.5(8) 1_555 1_555 1_555 yes Ru(2) C(12) H(15) 126.9(10) 1_555 1_555 1_555 no C(11) C(12) C(13) 122.0(9) 1_555 1_555 1_555 yes C(11) C(12) H(15) 118(1) 1_555 1_555 1_555 no C(13) C(12) H(15) 119.0(8) 1_555 1_555 1_555 no Ru(2) C(13) C(12) 70.5(7) 1_555 1_555 1_555 yes Ru(2) C(13) C(14) 73.9(7) 1_555 1_555 1_555 yes Ru(2) C(13) H(16) 129(1) 1_555 1_555 1_555 no C(12) C(13) C(14) 122.3(8) 1_555 1_555 1_555 yes C(12) C(13) H(16) 118(1) 1_555 1_555 1_555 no C(14) C(13) H(16) 118(1) 1_555 1_555 1_555 no Ru(2) C(14) C(13) 69.4(6) 1_555 1_555 1_555 yes Ru(2) C(14) C(15) 70.0(6) 1_555 1_555 1_555 yes Ru(2) C(14) C(20) 129.3(10) 1_555 1_555 1_555 yes C(13) C(14) C(15) 116.8(10) 1_555 1_555 1_555 yes C(13) C(14) C(20) 121.1(8) 1_555 1_555 1_555 yes C(15) C(14) C(20) 122.0(10) 1_555 1_555 1_555 yes Ru(2) C(15) C(14) 73.8(6) 1_555 1_555 1_555 yes Ru(2) C(15) C(16) 71.9(5) 1_555 1_555 1_555 yes Ru(2) C(15) H(17) 128(1) 1_555 1_555 1_555 no C(14) C(15) C(16) 123.0(10) 1_555 1_555 1_555 yes C(14) C(15) H(17) 118(1) 1_555 1_555 1_555 no C(16) C(15) H(17) 118.5(8) 1_555 1_555 1_555 no Ru(2) C(16) C(11) 71.8(6) 1_555 1_555 1_555 yes Ru(2) C(16) C(15) 70.7(6) 1_555 1_555 1_555 yes Ru(2) C(16) H(18) 130.1(9) 1_555 1_555 1_555 no C(11) C(16) C(15) 120.2(7) 1_555 1_555 1_555 yes C(11) C(16) H(18) 119.9(10) 1_555 1_555 1_555 no C(15) C(16) H(18) 119.9(10) 1_555 1_555 1_555 no C(11) C(17) C(18) 114(1) 1_555 1_555 1_555 yes C(11) C(17) C(19) 111.8(10) 1_555 1_555 1_555 yes C(11) C(17) H(19) 106.5(9) 1_555 1_555 1_555 no C(18) C(17) C(19) 110.0(10) 1_555 1_555 1_555 yes C(18) C(17) H(19) 106.5(10) 1_555 1_555 1_555 no C(19) C(17) H(19) 106(1) 1_555 1_555 1_555 no C(17) C(18) H(20) 109.5(10) 1_555 1_555 1_555 no C(17) C(18) H(21) 109(1) 1_555 1_555 1_555 no C(17) C(18) H(22) 109(1) 1_555 1_555 1_555 no H(20) C(18) H(21) 109(1) 1_555 1_555 1_555 no H(20) C(18) H(22) 109(1) 1_555 1_555 1_555 no H(21) C(18) H(22) 109(1) 1_555 1_555 1_555 no C(17) C(19) H(23) 109(1) 1_555 1_555 1_555 no C(17) C(19) H(24) 109(1) 1_555 1_555 1_555 no C(17) C(19) H(25) 109(1) 1_555 1_555 1_555 no H(23) C(19) H(24) 109(1) 1_555 1_555 1_555 no H(23) C(19) H(25) 109(1) 1_555 1_555 1_555 no H(24) C(19) H(25) 109(1) 1_555 1_555 1_555 no C(14) C(20) H(26) 109.5(8) 1_555 1_555 1_555 no C(14) C(20) H(27) 109(1) 1_555 1_555 1_555 no C(14) C(20) H(28) 109.4(10) 1_555 1_555 1_555 no H(26) C(20) H(27) 109(1) 1_555 1_555 1_555 no H(26) C(20) H(28) 109(1) 1_555 1_555 1_555 no H(27) C(20) H(28) 109.5(9) 1_555 1_555 1_555 no Ru(3) C(21) C(22) 71.3(5) 1_555 1_555 1_555 yes Ru(3) C(21) C(26) 70.5(5) 1_555 1_555 1_555 yes Ru(3) C(21) C(27) 128.2(7) 1_555 1_555 1_555 yes C(22) C(21) C(26) 117.5(10) 1_555 1_555 1_555 yes C(22) C(21) C(27) 121(1) 1_555 1_555 1_555 yes C(26) C(21) C(27) 121(1) 1_555 1_555 1_555 yes Ru(3) C(22) C(21) 71.5(6) 1_555 1_555 1_555 yes Ru(3) C(22) C(23) 71.1(6) 1_555 1_555 1_555 yes Ru(3) C(22) H(29) 129.9(7) 1_555 1_555 1_555 no C(21) C(22) C(23) 120(1) 1_555 1_555 1_555 yes C(21) C(22) H(29) 119.9(10) 1_555 1_555 1_555 no C(23) C(22) H(29) 119(1) 1_555 1_555 1_555 no Ru(3) C(23) C(22) 71.7(6) 1_555 1_555 1_555 yes Ru(3) C(23) C(24) 71.8(6) 1_555 1_555 1_555 yes Ru(3) C(23) H(30) 129.3(7) 1_555 1_555 1_555 no C(22) C(23) C(24) 120.7(10) 1_555 1_555 1_555 yes C(22) C(23) H(30) 119(1) 1_555 1_555 1_555 no C(24) C(23) H(30) 119(1) 1_555 1_555 1_555 no Ru(3) C(24) C(23) 71.0(6) 1_555 1_555 1_555 yes Ru(3) C(24) C(25) 70.3(6) 1_555 1_555 1_555 yes Ru(3) C(24) C(30) 126.3(7) 1_555 1_555 1_555 yes C(23) C(24) C(25) 117(1) 1_555 1_555 1_555 yes C(23) C(24) C(30) 120(1) 1_555 1_555 1_555 yes C(25) C(24) C(30) 121(1) 1_555 1_555 1_555 yes Ru(3) C(25) C(24) 72.8(7) 1_555 1_555 1_555 yes Ru(3) C(25) C(26) 71.9(7) 1_555 1_555 1_555 yes Ru(3) C(25) H(31) 127.9(9) 1_555 1_555 1_555 no C(24) C(25) C(26) 120(1) 1_555 1_555 1_555 yes C(24) C(25) H(31) 119(1) 1_555 1_555 1_555 no C(26) C(25) H(31) 119(1) 1_555 1_555 1_555 no Ru(3) C(26) C(21) 72.7(5) 1_555 1_555 1_555 yes Ru(3) C(26) C(25) 71.7(6) 1_555 1_555 1_555 yes Ru(3) C(26) H(32) 129.7(8) 1_555 1_555 1_555 no C(21) C(26) C(25) 122(1) 1_555 1_555 1_555 yes C(21) C(26) H(32) 118(1) 1_555 1_555 1_555 no C(25) C(26) H(32) 118(1) 1_555 1_555 1_555 no C(21) C(27) C(28) 114(1) 1_555 1_555 1_555 yes C(21) C(27) C(29) 110(1) 1_555 1_555 1_555 yes C(21) C(27) H(33) 106(1) 1_555 1_555 1_555 no C(28) C(27) C(29) 112(1) 1_555 1_555 1_555 yes C(28) C(27) H(33) 106(1) 1_555 1_555 1_555 no C(29) C(27) H(33) 106(1) 1_555 1_555 1_555 no C(27) C(28) H(34) 109(1) 1_555 1_555 1_555 no C(27) C(28) H(35) 109(1) 1_555 1_555 1_555 no C(27) C(28) H(36) 109(1) 1_555 1_555 1_555 no H(34) C(28) H(35) 109(1) 1_555 1_555 1_555 no H(34) C(28) H(36) 109(1) 1_555 1_555 1_555 no H(35) C(28) H(36) 109(1) 1_555 1_555 1_555 no C(27) C(29) H(37) 109(1) 1_555 1_555 1_555 no C(27) C(29) H(38) 109(1) 1_555 1_555 1_555 no C(27) C(29) H(39) 109(1) 1_555 1_555 1_555 no H(37) C(29) H(38) 109(1) 1_555 1_555 1_555 no H(37) C(29) H(39) 109(1) 1_555 1_555 1_555 no H(38) C(29) H(39) 109(1) 1_555 1_555 1_555 no C(24) C(30) H(40) 109(1) 1_555 1_555 1_555 no C(24) C(30) H(41) 109(1) 1_555 1_555 1_555 no C(24) C(30) H(42) 109(1) 1_555 1_555 1_555 no H(40) C(30) H(41) 109(1) 1_555 1_555 1_555 no H(40) C(30) H(42) 109(1) 1_555 1_555 1_555 no H(41) C(30) H(42) 109(1) 1_555 1_555 1_555 no Ru(4) C(31) C(32) 69.4(5) 1_555 1_555 1_555 yes Ru(4) C(31) C(36) 70.7(6) 1_555 1_555 1_555 yes Ru(4) C(31) C(37) 128.3(6) 1_555 1_555 1_555 yes C(32) C(31) C(36) 116(1) 1_555 1_555 1_555 yes C(32) C(31) C(37) 119.7(10) 1_555 1_555 1_555 yes C(36) C(31) C(37) 123(1) 1_555 1_555 1_555 yes Ru(4) C(32) C(31) 73.1(5) 1_555 1_555 1_555 yes Ru(4) C(32) C(33) 73.2(6) 1_555 1_555 1_555 yes Ru(4) C(32) H(43) 127.0(8) 1_555 1_555 1_555 no C(31) C(32) C(33) 122(1) 1_555 1_555 1_555 yes C(31) C(32) H(43) 118(1) 1_555 1_555 1_555 no C(33) C(32) H(43) 118(1) 1_555 1_555 1_555 no Ru(4) C(33) C(32) 69.9(7) 1_555 1_555 1_555 yes Ru(4) C(33) C(34) 70.7(7) 1_555 1_555 1_555 yes Ru(4) C(33) H(44) 132.3(9) 1_555 1_555 1_555 no C(32) C(33) C(34) 119(1) 1_555 1_555 1_555 yes C(32) C(33) H(44) 120(1) 1_555 1_555 1_555 no C(34) C(33) H(44) 120(1) 1_555 1_555 1_555 no Ru(4) C(34) C(33) 72.3(7) 1_555 1_555 1_555 yes Ru(4) C(34) C(35) 71.4(7) 1_555 1_555 1_555 yes Ru(4) C(34) C(40) 127.6(7) 1_555 1_555 1_555 yes C(33) C(34) C(35) 119(1) 1_555 1_555 1_555 yes C(33) C(34) C(40) 122(1) 1_555 1_555 1_555 yes C(35) C(34) C(40) 118(1) 1_555 1_555 1_555 yes Ru(4) C(35) C(34) 71.7(7) 1_555 1_555 1_555 yes Ru(4) C(35) C(36) 71.3(6) 1_555 1_555 1_555 yes Ru(4) C(35) H(45) 129.5(7) 1_555 1_555 1_555 no C(34) C(35) C(36) 120(1) 1_555 1_555 1_555 yes C(34) C(35) H(45) 119(1) 1_555 1_555 1_555 no C(36) C(35) H(45) 119(1) 1_555 1_555 1_555 no Ru(4) C(36) C(31) 72.7(6) 1_555 1_555 1_555 yes Ru(4) C(36) C(35) 70.8(6) 1_555 1_555 1_555 yes Ru(4) C(36) H(46) 129.9(7) 1_555 1_555 1_555 no C(31) C(36) C(35) 121(1) 1_555 1_555 1_555 yes C(31) C(36) H(46) 119(1) 1_555 1_555 1_555 no C(35) C(36) H(46) 119(1) 1_555 1_555 1_555 no C(31) C(37) C(38) 113.7(9) 1_555 1_555 1_555 yes C(31) C(37) C(39) 110.3(9) 1_555 1_555 1_555 yes C(31) C(37) H(47) 106(1) 1_555 1_555 1_555 no C(38) C(37) C(39) 111(1) 1_555 1_555 1_555 yes C(38) C(37) H(47) 106(1) 1_555 1_555 1_555 no C(39) C(37) H(47) 106.9(10) 1_555 1_555 1_555 no C(37) C(38) H(48) 109(1) 1_555 1_555 1_555 no C(37) C(38) H(49) 109(1) 1_555 1_555 1_555 no C(37) C(38) H(50) 109(1) 1_555 1_555 1_555 no H(48) C(38) H(49) 109(1) 1_555 1_555 1_555 no H(48) C(38) H(50) 109(1) 1_555 1_555 1_555 no H(49) C(38) H(50) 109(1) 1_555 1_555 1_555 no C(37) C(39) H(51) 109(1) 1_555 1_555 1_555 no C(37) C(39) H(52) 109(1) 1_555 1_555 1_555 no C(37) C(39) H(53) 109(1) 1_555 1_555 1_555 no H(51) C(39) H(52) 109(1) 1_555 1_555 1_555 no H(51) C(39) H(53) 109(1) 1_555 1_555 1_555 no H(52) C(39) H(53) 109(1) 1_555 1_555 1_555 no C(34) C(40) H(54) 109(1) 1_555 1_555 1_555 no C(34) C(40) H(55) 109(1) 1_555 1_555 1_555 no C(34) C(40) H(56) 109(1) 1_555 1_555 1_555 no H(54) C(40) H(55) 109(1) 1_555 1_555 1_555 no H(54) C(40) H(56) 109(1) 1_555 1_555 1_555 no H(55) C(40) H(56) 109(1) 1_555 1_555 1_555 no C(42) C(41) C(46) 120(2) 1_555 1_555 1_555 yes C(42) C(41) C(47) 120(1) 1_555 1_555 1_555 yes C(42) C(41) C(48) 38(1) 1_555 1_555 1_555 yes C(42) C(41) C(49) 19(1) 1_555 1_555 1_555 yes C(42) C(41) C(50) 85(1) 1_555 1_555 1_555 yes C(42) C(41) C(51) 151(1) 1_555 1_555 1_555 yes C(42) C(41) C(52) 146(2) 1_555 1_555 1_555 yes C(42) C(41) C(53) 92(1) 1_555 1_555 1_555 yes C(46) C(41) C(47) 119(2) 1_555 1_555 1_555 yes C(46) C(41) C(48) 81(1) 1_555 1_555 1_555 yes C(46) C(41) C(49) 139(2) 1_555 1_555 1_555 yes C(46) C(41) C(50) 152(2) 1_555 1_555 1_555 yes C(46) C(41) C(51) 86(1) 1_555 1_555 1_555 yes C(46) C(41) C(52) 26(1) 1_555 1_555 1_555 yes C(46) C(41) C(53) 27(1) 1_555 1_555 1_555 yes C(47) C(41) C(48) 158(1) 1_555 1_555 1_555 yes C(47) C(41) C(49) 100(1) 1_555 1_555 1_555 yes C(47) C(41) C(50) 35(1) 1_555 1_555 1_555 yes C(47) C(41) C(51) 35(1) 1_555 1_555 1_555 yes C(47) C(41) C(52) 93(2) 1_555 1_555 1_555 yes C(47) C(41) C(53) 147(2) 1_555 1_555 1_555 yes C(48) C(41) C(49) 58(1) 1_555 1_555 1_555 yes C(48) C(41) C(50) 124(2) 1_555 1_555 1_555 yes C(48) C(41) C(51) 165(1) 1_555 1_555 1_555 yes C(48) C(41) C(52) 108(1) 1_555 1_555 1_555 yes C(48) C(41) C(53) 53(1) 1_555 1_555 1_555 yes C(49) C(41) C(50) 66(1) 1_555 1_555 1_555 yes C(49) C(41) C(51) 132(1) 1_555 1_555 1_555 yes C(49) C(41) C(52) 165(2) 1_555 1_555 1_555 yes C(49) C(41) C(53) 112(2) 1_555 1_555 1_555 yes C(50) C(41) C(51) 66(1) 1_555 1_555 1_555 yes C(50) C(41) C(52) 125(2) 1_555 1_555 1_555 yes C(50) C(41) C(53) 172(2) 1_555 1_555 1_555 yes C(51) C(41) C(52) 59(1) 1_555 1_555 1_555 yes C(51) C(41) C(53) 113(1) 1_555 1_555 1_555 yes C(52) C(41) C(53) 54(1) 1_555 1_555 1_555 yes C(41) C(42) C(43) 119(1) 1_555 1_555 1_555 yes C(41) C(42) C(48) 76(1) 1_555 1_555 1_555 yes C(41) C(42) C(49) 71(3) 1_555 1_555 1_555 yes C(41) C(42) C(50) 43(1) 1_555 1_555 1_555 yes C(43) C(42) C(48) 44(1) 1_555 1_555 1_555 yes C(43) C(42) C(49) 166(4) 1_555 1_555 1_555 yes C(43) C(42) C(50) 161(1) 1_555 1_555 1_555 yes C(48) C(42) C(49) 148(4) 1_555 1_555 1_555 yes C(48) C(42) C(50) 119(2) 1_555 1_555 1_555 yes C(49) C(42) C(50) 29(3) 1_555 1_555 1_555 yes C(42) C(43) C(44) 120(2) 1_555 1_555 1_555 yes C(42) C(43) C(48) 44(1) 1_555 1_555 1_555 yes C(42) C(43) C(54) 156(4) 1_555 1_555 1_555 yes C(44) C(43) C(48) 76(2) 1_555 1_555 1_555 yes C(44) C(43) C(54) 64(2) 1_555 1_555 1_555 yes C(48) C(43) C(54) 129(3) 1_555 1_555 1_555 yes C(43) C(44) C(45) 120(2) 1_555 1_555 1_555 yes C(43) C(44) C(48) 38(1) 1_555 1_555 1_555 yes C(43) C(44) C(53) 90(2) 1_555 1_555 1_555 yes C(43) C(44) C(54) 31(2) 1_555 1_555 1_555 yes C(45) C(44) C(48) 81(2) 1_555 1_555 1_555 yes C(45) C(44) C(53) 30(1) 1_555 1_555 1_555 yes C(45) C(44) C(54) 146(3) 1_555 1_555 1_555 yes C(48) C(44) C(53) 51(1) 1_555 1_555 1_555 yes C(48) C(44) C(54) 66(1) 1_555 1_555 1_555 yes C(53) C(44) C(54) 116(2) 1_555 1_555 1_555 yes C(44) C(45) C(46) 119(1) 1_555 1_555 1_555 yes C(44) C(45) C(53) 95(2) 1_555 1_555 1_555 yes C(46) C(45) C(53) 25(1) 1_555 1_555 1_555 yes C(41) C(46) C(45) 119(2) 1_555 1_555 1_555 yes C(41) C(46) C(52) 84(2) 1_555 1_555 1_555 yes C(41) C(46) C(53) 90(2) 1_555 1_555 1_555 yes C(45) C(46) C(52) 154(3) 1_555 1_555 1_555 yes C(45) C(46) C(53) 30(1) 1_555 1_555 1_555 yes C(52) C(46) C(53) 174(3) 1_555 1_555 1_555 yes C(41) C(47) C(50) 52(2) 1_555 1_555 1_555 yes C(41) C(47) C(51) 58(2) 1_555 1_555 1_555 yes C(50) C(47) C(51) 102(4) 1_555 1_555 1_555 yes C(41) C(48) C(42) 64(2) 1_555 1_555 1_555 yes C(41) C(48) C(43) 155(2) 1_555 1_555 1_555 yes C(41) C(48) C(44) 136(1) 1_555 1_555 1_555 yes C(41) C(48) C(49) 54(1) 1_555 1_555 1_555 yes C(41) C(48) C(53) 65(1) 1_555 1_555 1_555 yes C(41) C(48) C(54) 173(1) 1_555 1_555 1_555 yes C(42) C(48) C(43) 91(2) 1_555 1_555 1_555 yes C(42) C(48) C(44) 155(2) 1_555 1_555 1_555 yes C(42) C(48) C(49) 10(1) 1_555 1_555 1_555 yes C(42) C(48) C(53) 130(2) 1_555 1_555 1_555 yes C(42) C(48) C(54) 109(2) 1_555 1_555 1_555 yes C(43) C(48) C(44) 64(2) 1_555 1_555 1_555 yes C(43) C(48) C(49) 102(2) 1_555 1_555 1_555 yes C(43) C(48) C(53) 136(2) 1_555 1_555 1_555 yes C(43) C(48) C(54) 21(1) 1_555 1_555 1_555 yes C(44) C(48) C(49) 164(2) 1_555 1_555 1_555 yes C(44) C(48) C(53) 71(1) 1_555 1_555 1_555 yes C(44) C(48) C(54) 49(1) 1_555 1_555 1_555 yes C(49) C(48) C(53) 120(1) 1_555 1_555 1_555 yes C(49) C(48) C(54) 120(1) 1_555 1_555 1_555 yes C(53) C(48) C(54) 119(1) 1_555 1_555 1_555 yes C(41) C(49) C(42) 88(3) 1_555 1_555 1_555 yes C(41) C(49) C(48) 66(1) 1_555 1_555 1_555 yes C(41) C(49) C(50) 53(1) 1_555 1_555 1_555 yes C(42) C(49) C(48) 21(2) 1_555 1_555 1_555 yes C(42) C(49) C(50) 141(3) 1_555 1_555 1_555 yes C(48) C(49) C(50) 119(1) 1_555 1_555 1_555 yes C(41) C(50) C(42) 51(1) 1_555 1_555 1_555 yes C(41) C(50) C(47) 91(2) 1_555 1_555 1_555 yes C(41) C(50) C(49) 60(1) 1_555 1_555 1_555 yes C(41) C(50) C(51) 59(1) 1_555 1_555 1_555 yes C(42) C(50) C(47) 140(2) 1_555 1_555 1_555 yes C(42) C(50) C(49) 9.5(8) 1_555 1_555 1_555 yes C(42) C(50) C(51) 110(1) 1_555 1_555 1_555 yes C(47) C(50) C(49) 147(2) 1_555 1_555 1_555 yes C(47) C(50) C(51) 38(2) 1_555 1_555 1_555 yes C(49) C(50) C(51) 120(1) 1_555 1_555 1_555 yes C(41) C(51) C(47) 86(3) 1_555 1_555 1_555 yes C(41) C(51) C(50) 53(1) 1_555 1_555 1_555 yes C(41) C(51) C(52) 66(1) 1_555 1_555 1_555 yes C(47) C(51) C(50) 38(3) 1_555 1_555 1_555 yes C(47) C(51) C(52) 147(3) 1_555 1_555 1_555 yes C(50) C(51) C(52) 120(2) 1_555 1_555 1_555 yes C(41) C(52) C(46) 68(2) 1_555 1_555 1_555 yes C(41) C(52) C(51) 54(1) 1_555 1_555 1_555 yes C(41) C(52) C(53) 66(1) 1_555 1_555 1_555 yes C(46) C(52) C(51) 122(2) 1_555 1_555 1_555 yes C(46) C(52) C(53) 3(1) 1_555 1_555 1_555 yes C(51) C(52) C(53) 119(1) 1_555 1_555 1_555 yes C(41) C(53) C(44) 116(1) 1_555 1_555 1_555 yes C(41) C(53) C(45) 168(3) 1_555 1_555 1_555 yes C(41) C(53) C(46) 62(2) 1_555 1_555 1_555 yes C(41) C(53) C(48) 60(1) 1_555 1_555 1_555 yes C(41) C(53) C(52) 59(1) 1_555 1_555 1_555 yes C(44) C(53) C(45) 54(2) 1_555 1_555 1_555 yes C(44) C(53) C(46) 170(3) 1_555 1_555 1_555 yes C(44) C(53) C(48) 56(1) 1_555 1_555 1_555 yes C(44) C(53) C(52) 169(2) 1_555 1_555 1_555 yes C(45) C(53) C(46) 124(3) 1_555 1_555 1_555 yes C(45) C(53) C(48) 111(2) 1_555 1_555 1_555 yes C(45) C(53) C(52) 126(2) 1_555 1_555 1_555 yes C(46) C(53) C(48) 122(2) 1_555 1_555 1_555 yes C(46) C(53) C(52) 2(1) 1_555 1_555 1_555 yes C(48) C(53) C(52) 120(1) 1_555 1_555 1_555 yes C(43) C(54) C(44) 83(3) 1_555 1_555 1_555 yes C(43) C(54) C(48) 28(2) 1_555 1_555 1_555 yes C(44) C(54) C(48) 63(2) 1_555 1_555 1_555 yes #------------------------------------------------------------------------------ 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 Ru(1) Ru(2) 3.818(1) 1_555 1_555 ? Ru(1) Ru(3) 3.802(1) 1_555 1_555 ? Ru(1) Ru(4) 3.787(1) 1_555 1_555 ? Ru(2) Ru(3) 3.829(1) 1_555 1_555 ? Ru(2) Ru(4) 3.804(1) 1_555 1_555 ? Ru(3) Ru(4) 3.7819(9) 1_555 1_555 ? #------------------------------------------------------------------------------