# Electronic Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2011 data_global _journal_name_full 'Dalton Trans.' _journal_coden_cambridge 0222 _journal_year ? _journal_volume ? _journal_page_first ? _publ_contact_author_name 'Hong Yan' _publ_contact_author_email hyan1965@nju.edu.cn _publ_author_name 'Hong Yan' #===END data_3 _database_code_depnum_ccdc_archive 'CCDC 806363' #TrackingRef '- cif.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point 405 _chemical_formula_moiety 'C19 H29 B10 Br Cl2 Ru S3' _chemical_formula_sum 'C19 H29 B10 Br Cl2 Ru S3' _chemical_formula_weight 713.58 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1)/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 9.275(3) _cell_length_b 11.075(3) _cell_length_c 28.066(8) _cell_angle_alpha 90.00 _cell_angle_beta 92.059(4) _cell_angle_gamma 90.00 _cell_volume 2880.9(14) _cell_formula_units_Z 4 _cell_measurement_temperature 296(2) _cell_measurement_reflns_used 4475 _cell_measurement_theta_min 2.34 _cell_measurement_theta_max 26.87 _exptl_crystal_description block _exptl_crystal_colour yellow _exptl_crystal_size_max 0.11 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.09 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.645 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1416 _exptl_absorpt_coefficient_mu 2.346 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.7824 _exptl_absorpt_correction_T_max 0.8166 _exptl_absorpt_process_details 'SADABS; Bruker, 2000' _exptl_special_details ; ? ; _diffrn_ambient_temperature 296(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker Smart Apex CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 14240 _diffrn_reflns_av_R_equivalents 0.0629 _diffrn_reflns_av_sigmaI/netI 0.0800 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -33 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_theta_min 1.98 _diffrn_reflns_theta_max 25.50 _reflns_number_total 5355 _reflns_number_gt 3965 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker XSCANS' _computing_cell_refinement 'Bruker XSCANS' _computing_data_reduction 'Bruker SHELXTL' _computing_structure_solution 'Bruker SHELXTL' _computing_structure_refinement 'Bruker SHELXTL' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1039P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 5355 _refine_ls_number_parameters 325 _refine_ls_number_restraints 12 _refine_ls_R_factor_all 0.0895 _refine_ls_R_factor_gt 0.0646 _refine_ls_wR_factor_ref 0.1755 _refine_ls_wR_factor_gt 0.1648 _refine_ls_goodness_of_fit_ref 1.060 _refine_ls_restrained_S_all 1.108 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ru1 Ru 0.56994(5) 1.03817(4) 0.629794(18) 0.02428(19) Uani 1 1 d . . . B3 B 0.7539(7) 0.9412(6) 0.6070(3) 0.0267(16) Uani 1 1 d . . . B4 B 0.9225(8) 0.8820(7) 0.6342(3) 0.0350(18) Uani 1 1 d . . . H4 H 0.9760 0.9265 0.6651 0.042 Uiso 1 1 calc R . . B5 B 0.9187(9) 0.7209(8) 0.6278(4) 0.046(2) Uani 1 1 d . . . H6 H 0.9696 0.6615 0.6549 0.055 Uiso 1 1 calc R . . B6 B 0.7536(9) 0.6786(7) 0.5967(3) 0.042(2) Uani 1 1 d . . . H5 H 0.6958 0.5942 0.6040 0.050 Uiso 1 1 calc R . . B7 B 0.7603(9) 0.9019(7) 0.5449(3) 0.0368(18) Uani 1 1 d . . . H8 H 0.7086 0.9603 0.5176 0.044 Uiso 1 1 calc R . . B8 B 0.9219(9) 0.9449(8) 0.5767(3) 0.039(2) Uani 1 1 d . . . H9 H 0.9759 1.0317 0.5705 0.047 Uiso 1 1 calc R . . B9 B 1.0195(10) 0.8103(8) 0.5884(4) 0.053(3) Uani 1 1 d . . . H7 H 1.1382 0.8088 0.5893 0.063 Uiso 1 1 calc R . . B10 B 0.9177(10) 0.6851(8) 0.5660(3) 0.048(2) Uani 1 1 d . . . H11 H 0.9689 0.6024 0.5529 0.058 Uiso 1 1 calc R . . B11 B 0.7557(10) 0.7435(8) 0.5382(3) 0.045(2) Uani 1 1 d . . . H10 H 0.7009 0.6995 0.5074 0.054 Uiso 1 1 calc R . . B12 B 0.9228(10) 0.8247(8) 0.5342(3) 0.050(2) Uani 1 1 d . . . H12 H 0.9783 0.8332 0.5004 0.061 Uiso 1 1 calc R . . Br1 Br 0.04615(9) 0.78571(10) 0.76475(3) 0.0656(3) Uani 1 1 d . . . C1 C 0.7671(7) 0.8011(5) 0.6356(2) 0.0304(15) Uani 1 1 d . . . C2 C 0.6711(7) 0.8155(5) 0.5828(2) 0.0304(14) Uani 1 1 d . . . C3 C 0.6825(7) 1.0300(5) 0.6988(2) 0.0290(14) Uani 1 1 d . . . H9A H 0.7850 1.0130 0.6987 0.035 Uiso 1 1 calc R . . H9B H 0.6572 1.0911 0.7218 0.035 Uiso 1 1 calc R . . C4 C 0.5888(7) 0.9293(5) 0.6943(2) 0.0279(14) Uani 1 1 d . . . C5 C 0.4552(7) 0.9211(6) 0.7216(2) 0.0326(15) Uani 1 1 d . . . C6 C 0.4110(9) 0.9900(6) 0.7586(3) 0.0438(18) Uani 1 1 d . . . H12A H 0.4663 1.0530 0.7713 0.053 Uiso 1 1 calc R . . C7 C 0.2776(9) 0.9596(7) 0.7758(3) 0.0479(19) Uani 1 1 d . . . H13A H 0.2336 1.0001 0.8004 0.057 Uiso 1 1 calc R . . C8 C 0.2198(7) 0.8642(6) 0.7525(3) 0.0385(17) Uani 1 1 d . . . C9 C 0.3594(7) 1.1579(6) 0.6353(3) 0.0380(17) Uani 1 1 d . . . C10 C 0.4758(8) 1.2139(5) 0.6579(3) 0.0360(16) Uani 1 1 d . . . H3A H 0.4744 1.2263 0.6925 0.043 Uiso 1 1 calc R . . C11 C 0.6046(7) 1.2407(5) 0.6339(2) 0.0320(15) Uani 1 1 d . . . H8A H 0.6881 1.2716 0.6525 0.038 Uiso 1 1 calc R . . C12 C 0.6215(7) 1.2116(5) 0.5862(2) 0.0317(15) Uani 1 1 d . . . C13 C 0.5073(7) 1.1450(5) 0.5637(2) 0.0335(15) Uani 1 1 d . . . H6A H 0.5208 1.1094 0.5322 0.040 Uiso 1 1 calc R . . C14 C 0.3784(7) 1.1199(6) 0.5882(2) 0.0354(16) Uani 1 1 d . . . H5A H 0.3067 1.0656 0.5733 0.043 Uiso 1 1 calc R . . C15 C 0.2191(8) 1.1360(8) 0.6598(3) 0.054(2) Uani 1 1 d . . . H15A H 0.1567 1.2044 0.6550 0.081 Uiso 1 1 calc R . . H15B H 0.2384 1.1245 0.6933 0.081 Uiso 1 1 calc R . . H15C H 0.1731 1.0651 0.6467 0.081 Uiso 1 1 calc R . . C16 C 0.8764(9) 1.2923(8) 0.5888(3) 0.062(2) Uani 1 1 d . . . H16A H 0.9035 1.2303 0.6113 0.094 Uiso 1 1 calc R . . H16B H 0.8498 1.3639 0.6056 0.094 Uiso 1 1 calc R . . H16C H 0.9564 1.3098 0.5692 0.094 Uiso 1 1 calc R . . C17 C 0.7499(8) 1.2495(6) 0.5579(3) 0.0407(17) Uani 1 1 d . . . H17A H 0.7819 1.1784 0.5404 0.049 Uiso 1 1 calc R . . C18 C 0.7008(11) 1.3443(8) 0.5209(3) 0.070(3) Uani 1 1 d . . . H18A H 0.7815 1.3685 0.5027 0.106 Uiso 1 1 calc R . . H18B H 0.6629 1.4134 0.5369 0.106 Uiso 1 1 calc R . . H18C H 0.6272 1.3104 0.5000 0.106 Uiso 1 1 calc R . . C19 C 0.6955(17) 0.0456(11) 0.8764(5) 0.116(4) Uani 1 1 d U . . H19A H 0.7567 0.1108 0.8883 0.139 Uiso 1 1 calc R . . H19B H 0.6038 0.0809 0.8662 0.139 Uiso 1 1 calc R . . Cl1 Cl 0.7753(4) -0.0170(3) 0.82594(12) 0.0931(9) Uani 1 1 d . . . Cl2 Cl 0.6674(7) -0.0448(3) 0.92006(14) 0.172(2) Uani 1 1 d U . . S1 S 0.66607(18) 0.78094(14) 0.68687(6) 0.0345(4) Uani 1 1 d . . . S2 S 0.48851(18) 0.85236(14) 0.59185(6) 0.0351(4) Uani 1 1 d . . . S3 S 0.3263(2) 0.81212(16) 0.70777(7) 0.0394(4) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ru1 0.0276(3) 0.0200(3) 0.0251(3) -0.0005(2) -0.0011(2) 0.0027(2) B3 0.022(4) 0.026(4) 0.032(4) 0.003(3) 0.000(3) 0.003(3) B4 0.017(4) 0.036(4) 0.053(5) 0.005(4) 0.002(3) 0.003(3) B5 0.039(5) 0.037(4) 0.062(6) 0.015(4) 0.010(4) 0.016(4) B6 0.051(5) 0.023(4) 0.051(5) -0.001(4) 0.008(4) 0.011(4) B7 0.045(5) 0.035(4) 0.031(4) -0.002(3) 0.007(4) 0.006(4) B8 0.028(4) 0.040(4) 0.052(5) 0.004(4) 0.008(4) 0.008(3) B9 0.037(5) 0.045(5) 0.078(7) 0.020(5) 0.017(5) 0.018(4) B10 0.052(6) 0.038(5) 0.056(6) 0.004(4) 0.013(5) 0.016(4) B11 0.056(6) 0.040(5) 0.039(5) -0.005(4) 0.006(4) 0.013(4) B12 0.053(6) 0.051(5) 0.048(6) 0.002(4) 0.016(4) 0.020(4) Br1 0.0434(5) 0.0915(7) 0.0627(6) 0.0140(5) 0.0151(4) -0.0073(5) C1 0.029(4) 0.022(3) 0.040(4) 0.007(3) 0.005(3) 0.007(3) C2 0.034(4) 0.026(3) 0.031(4) -0.006(3) -0.003(3) 0.005(3) C3 0.034(4) 0.028(3) 0.025(3) 0.003(3) 0.000(3) -0.001(3) C4 0.031(4) 0.028(3) 0.024(3) -0.001(3) -0.002(3) 0.000(3) C5 0.039(4) 0.029(3) 0.030(4) 0.004(3) 0.000(3) 0.003(3) C6 0.063(5) 0.028(3) 0.041(5) -0.005(3) 0.012(4) -0.001(3) C7 0.062(5) 0.045(4) 0.037(4) -0.001(3) 0.011(4) 0.010(4) C8 0.033(4) 0.047(4) 0.037(4) 0.011(3) 0.011(3) 0.005(3) C9 0.033(4) 0.030(3) 0.050(5) 0.001(3) 0.000(3) 0.013(3) C10 0.053(4) 0.021(3) 0.035(4) -0.002(3) 0.007(3) 0.011(3) C11 0.036(4) 0.022(3) 0.037(4) -0.001(3) -0.008(3) 0.004(3) C12 0.040(4) 0.020(3) 0.035(4) 0.008(3) 0.003(3) 0.002(3) C13 0.046(4) 0.028(3) 0.026(4) 0.005(3) -0.006(3) 0.010(3) C14 0.028(4) 0.034(4) 0.044(4) 0.004(3) -0.008(3) 0.013(3) C15 0.038(4) 0.060(5) 0.064(6) 0.009(4) 0.012(4) 0.010(4) C16 0.046(5) 0.069(6) 0.073(7) 0.002(5) 0.003(4) -0.012(4) C17 0.056(5) 0.027(3) 0.040(4) 0.005(3) 0.006(3) 0.002(3) C18 0.097(7) 0.057(5) 0.058(6) 0.026(5) 0.018(5) 0.002(5) C19 0.165(9) 0.084(7) 0.100(8) 0.008(6) 0.018(7) -0.016(7) Cl1 0.109(2) 0.0755(17) 0.096(2) -0.0049(16) 0.0243(18) -0.0079(16) Cl2 0.327(6) 0.101(3) 0.091(3) -0.0193(19) 0.045(3) -0.099(3) S1 0.0381(10) 0.0264(8) 0.0393(10) 0.0091(7) 0.0076(8) 0.0055(7) S2 0.0323(9) 0.0281(8) 0.0445(11) -0.0093(7) -0.0030(7) 0.0014(7) S3 0.0396(10) 0.0405(10) 0.0385(10) -0.0049(8) 0.0095(8) -0.0083(8) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ru1 B3 2.134(7) . ? Ru1 C3 2.168(6) . ? Ru1 C4 2.178(6) . ? Ru1 C13 2.259(6) . ? Ru1 C11 2.268(6) . ? Ru1 C14 2.277(6) . ? Ru1 C10 2.285(6) . ? Ru1 C12 2.335(6) . ? Ru1 C9 2.370(6) . ? Ru1 S2 2.4251(17) . ? B3 C2 1.717(9) . ? B3 C1 1.749(9) . ? B3 B7 1.798(11) . ? B3 B8 1.802(10) . ? B3 B4 1.836(10) . ? B4 C1 1.699(10) . ? B4 B8 1.757(12) . ? B4 B9 1.782(12) . ? B4 B5 1.793(12) . ? B4 H4 1.1000 . ? B5 C1 1.685(10) . ? B5 B9 1.776(12) . ? B5 B10 1.778(13) . ? B5 B6 1.797(13) . ? B5 H6 1.1000 . ? B6 C2 1.737(9) . ? B6 C1 1.744(10) . ? B6 B10 1.777(12) . ? B6 B11 1.793(13) . ? B6 H5 1.1000 . ? B7 C2 1.671(10) . ? B7 B11 1.765(12) . ? B7 B12 1.768(11) . ? B7 B8 1.781(12) . ? B7 H8 1.1000 . ? B8 B9 1.768(11) . ? B8 B12 1.787(13) . ? B8 H9 1.1000 . ? B9 B12 1.744(14) . ? B9 B10 1.779(14) . ? B9 H7 1.1000 . ? B10 B12 1.786(12) . ? B10 B11 1.789(13) . ? B10 H11 1.1000 . ? B11 C2 1.701(10) . ? B11 B12 1.799(14) . ? B11 H10 1.1000 . ? B12 H12 1.1000 . ? Br1 C8 1.873(7) . ? C1 C2 1.709(9) . ? C1 S1 1.758(7) . ? C2 S2 1.769(7) . ? C3 C4 1.416(8) . ? C3 H9A 0.9700 . ? C3 H9B 0.9700 . ? C4 C5 1.482(9) . ? C4 S1 1.808(6) . ? C5 C6 1.363(10) . ? C5 S3 1.733(7) . ? C6 C7 1.386(11) . ? C6 H12A 0.9300 . ? C7 C8 1.343(10) . ? C7 H13A 0.9300 . ? C8 S3 1.725(7) . ? C9 C10 1.380(10) . ? C9 C14 1.403(10) . ? C9 C15 1.513(10) . ? C10 C11 1.424(10) . ? C10 H3A 0.9800 . ? C11 C12 1.391(9) . ? C11 H8A 0.9800 . ? C12 C13 1.420(9) . ? C12 C17 1.515(10) . ? C13 C14 1.428(9) . ? C13 H6A 0.9800 . ? C14 H5A 0.9800 . ? C15 H15A 0.9600 . ? C15 H15B 0.9600 . ? C15 H15C 0.9600 . ? C16 C17 1.510(11) . ? C16 H16A 0.9600 . ? C16 H16B 0.9600 . ? C16 H16C 0.9600 . ? C17 C18 1.534(10) . ? C17 H17A 0.9800 . ? C18 H18A 0.9600 . ? C18 H18B 0.9600 . ? C18 H18C 0.9600 . ? C19 Cl2 1.610(12) . ? C19 Cl1 1.763(13) . ? C19 H19A 0.9700 . ? C19 H19B 0.9700 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag B3 Ru1 C3 83.2(3) . . ? B3 Ru1 C4 86.0(3) . . ? C3 Ru1 C4 38.0(2) . . ? B3 Ru1 C13 101.7(3) . . ? C3 Ru1 C13 149.0(2) . . ? C4 Ru1 C13 169.7(2) . . ? B3 Ru1 C11 113.5(3) . . ? C3 Ru1 C11 86.2(2) . . ? C4 Ru1 C11 119.9(2) . . ? C13 Ru1 C11 63.6(2) . . ? B3 Ru1 C14 131.6(3) . . ? C3 Ru1 C14 144.6(2) . . ? C4 Ru1 C14 133.2(2) . . ? C13 Ru1 C14 36.7(2) . . ? C11 Ru1 C14 74.9(2) . . ? B3 Ru1 C10 148.4(3) . . ? C3 Ru1 C10 84.5(2) . . ? C4 Ru1 C10 101.8(2) . . ? C13 Ru1 C10 75.4(2) . . ? C11 Ru1 C10 36.5(2) . . ? C14 Ru1 C10 62.5(3) . . ? B3 Ru1 C12 94.4(2) . . ? C3 Ru1 C12 113.6(2) . . ? C4 Ru1 C12 151.5(2) . . ? C13 Ru1 C12 36.0(2) . . ? C11 Ru1 C12 35.1(2) . . ? C14 Ru1 C12 64.9(2) . . ? C10 Ru1 C12 64.5(2) . . ? B3 Ru1 C9 166.1(3) . . ? C3 Ru1 C9 109.7(3) . . ? C4 Ru1 C9 107.3(2) . . ? C13 Ru1 C9 64.7(2) . . ? C11 Ru1 C9 63.9(2) . . ? C14 Ru1 C9 35.1(2) . . ? C10 Ru1 C9 34.4(2) . . ? C12 Ru1 C9 76.1(2) . . ? B3 Ru1 S2 71.4(2) . . ? C3 Ru1 S2 119.28(16) . . ? C4 Ru1 S2 84.84(17) . . ? C13 Ru1 S2 90.97(17) . . ? C11 Ru1 S2 154.53(18) . . ? C14 Ru1 S2 83.54(18) . . ? C10 Ru1 S2 139.25(19) . . ? C12 Ru1 S2 122.29(18) . . ? C9 Ru1 S2 105.01(18) . . ? C2 B3 C1 59.1(4) . . ? C2 B3 B7 56.7(4) . . ? C1 B3 B7 103.1(5) . . ? C2 B3 B8 102.4(5) . . ? C1 B3 B8 101.0(5) . . ? B7 B3 B8 59.3(5) . . ? C2 B3 B4 103.7(5) . . ? C1 B3 B4 56.5(4) . . ? B7 B3 B4 105.0(5) . . ? B8 B3 B4 57.8(4) . . ? C2 B3 Ru1 100.1(4) . . ? C1 B3 Ru1 110.6(4) . . ? B7 B3 Ru1 117.8(4) . . ? B8 B3 Ru1 147.6(5) . . ? B4 B3 Ru1 137.2(5) . . ? C1 B4 B8 104.8(6) . . ? C1 B4 B9 103.5(6) . . ? B8 B4 B9 59.9(5) . . ? C1 B4 B5 57.6(4) . . ? B8 B4 B5 107.6(6) . . ? B9 B4 B5 59.6(5) . . ? C1 B4 B3 59.2(4) . . ? B8 B4 B3 60.1(4) . . ? B9 B4 B3 107.7(6) . . ? B5 B4 B3 107.5(5) . . ? C1 B4 H4 125.2 . . ? B8 B4 H4 122.2 . . ? B9 B4 H4 122.9 . . ? B5 B4 H4 122.1 . . ? B3 B4 H4 121.3 . . ? C1 B5 B9 104.4(6) . . ? C1 B5 B10 105.7(6) . . ? B9 B5 B10 60.1(6) . . ? C1 B5 B4 58.4(4) . . ? B9 B5 B4 59.9(5) . . ? B10 B5 B4 108.6(6) . . ? C1 B5 B6 60.0(4) . . ? B9 B5 B6 107.6(7) . . ? B10 B5 B6 59.6(5) . . ? B4 B5 B6 108.7(5) . . ? C1 B5 H6 124.3 . . ? B9 B5 H6 122.9 . . ? B10 B5 H6 122.0 . . ? B4 B5 H6 121.2 . . ? B6 B5 H6 121.2 . . ? C2 B6 C1 58.8(4) . . ? C2 B6 B10 103.5(6) . . ? C1 B6 B10 103.2(6) . . ? C2 B6 B11 57.6(4) . . ? C1 B6 B11 105.0(5) . . ? B10 B6 B11 60.1(5) . . ? C2 B6 B5 104.0(5) . . ? C1 B6 B5 56.8(4) . . ? B10 B6 B5 59.6(5) . . ? B11 B6 B5 107.6(6) . . ? C2 B6 H5 124.7 . . ? C1 B6 H5 124.7 . . ? B10 B6 H5 123.8 . . ? B11 B6 H5 122.1 . . ? B5 B6 H5 123.0 . . ? C2 B7 B11 59.2(4) . . ? C2 B7 B12 106.0(6) . . ? B11 B7 B12 61.2(5) . . ? C2 B7 B8 105.2(6) . . ? B11 B7 B8 109.6(6) . . ? B12 B7 B8 60.5(5) . . ? C2 B7 B3 59.2(4) . . ? B11 B7 B3 110.0(6) . . ? B12 B7 B3 109.8(6) . . ? B8 B7 B3 60.5(4) . . ? C2 B7 H8 124.5 . . ? B11 B7 H8 120.1 . . ? B12 B7 H8 121.2 . . ? B8 B7 H8 122.0 . . ? B3 B7 H8 120.3 . . ? B4 B8 B9 60.7(5) . . ? B4 B8 B7 109.2(6) . . ? B9 B8 B7 106.5(6) . . ? B4 B8 B12 108.5(6) . . ? B9 B8 B12 58.7(5) . . ? B7 B8 B12 59.4(5) . . ? B4 B8 B3 62.1(4) . . ? B9 B8 B3 109.8(6) . . ? B7 B8 B3 60.3(4) . . ? B12 B8 B3 108.8(6) . . ? B4 B8 H9 120.3 . . ? B9 B8 H9 122.2 . . ? B7 B8 H9 122.3 . . ? B12 B8 H9 122.2 . . ? B3 B8 H9 120.0 . . ? B12 B9 B8 61.2(5) . . ? B12 B9 B5 109.1(7) . . ? B8 B9 B5 107.9(6) . . ? B12 B9 B10 60.9(6) . . ? B8 B9 B10 109.3(7) . . ? B5 B9 B10 60.0(5) . . ? B12 B9 B4 109.3(6) . . ? B8 B9 B4 59.3(5) . . ? B5 B9 B4 60.5(5) . . ? B10 B9 B4 109.0(6) . . ? B12 B9 H7 120.4 . . ? B8 B9 H7 121.6 . . ? B5 B9 H7 121.6 . . ? B10 B9 H7 120.9 . . ? B4 B9 H7 121.3 . . ? B6 B10 B5 60.7(5) . . ? B6 B10 B9 108.3(6) . . ? B5 B10 B9 59.9(5) . . ? B6 B10 B12 108.4(6) . . ? B5 B10 B12 107.1(6) . . ? B9 B10 B12 58.5(5) . . ? B6 B10 B11 60.4(5) . . ? B5 B10 B11 108.6(6) . . ? B9 B10 B11 107.4(6) . . ? B12 B10 B11 60.4(5) . . ? B6 B10 H11 121.0 . . ? B5 B10 H11 121.6 . . ? B9 B10 H11 122.4 . . ? B12 B10 H11 122.3 . . ? B11 B10 H11 121.4 . . ? C2 B11 B7 57.6(4) . . ? C2 B11 B10 104.5(6) . . ? B7 B11 B10 107.2(7) . . ? C2 B11 B6 59.6(4) . . ? B7 B11 B6 107.5(6) . . ? B10 B11 B6 59.5(5) . . ? C2 B11 B12 103.4(6) . . ? B7 B11 B12 59.5(5) . . ? B10 B11 B12 59.7(5) . . ? B6 B11 B12 107.2(7) . . ? C2 B11 H10 125.0 . . ? B7 B11 H10 122.2 . . ? B10 B11 H10 122.7 . . ? B6 B11 H10 121.5 . . ? B12 B11 H10 123.2 . . ? B9 B12 B7 108.1(6) . . ? B9 B12 B10 60.5(5) . . ? B7 B12 B10 107.2(6) . . ? B9 B12 B8 60.1(5) . . ? B7 B12 B8 60.1(5) . . ? B10 B12 B8 108.1(7) . . ? B9 B12 B11 108.5(7) . . ? B7 B12 B11 59.3(5) . . ? B10 B12 B11 59.9(5) . . ? B8 B12 B11 107.8(6) . . ? B9 B12 H12 121.2 . . ? B7 B12 H12 122.2 . . ? B10 B12 H12 121.8 . . ? B8 B12 H12 121.6 . . ? B11 B12 H12 121.8 . . ? B5 C1 B4 64.0(5) . . ? B5 C1 C2 110.3(5) . . ? B4 C1 C2 110.2(5) . . ? B5 C1 B6 63.2(5) . . ? B4 C1 B6 115.9(5) . . ? C2 C1 B6 60.4(4) . . ? B5 C1 B3 116.9(5) . . ? B4 C1 B3 64.3(4) . . ? C2 C1 B3 59.5(4) . . ? B6 C1 B3 113.6(5) . . ? B5 C1 S1 120.8(5) . . ? B4 C1 S1 124.4(5) . . ? C2 C1 S1 116.4(4) . . ? B6 C1 S1 112.7(4) . . ? B3 C1 S1 117.3(4) . . ? B7 C2 B11 63.1(5) . . ? B7 C2 C1 110.6(5) . . ? B11 C2 C1 110.8(5) . . ? B7 C2 B3 64.1(4) . . ? B11 C2 B3 117.4(6) . . ? C1 C2 B3 61.4(4) . . ? B7 C2 B6 114.7(5) . . ? B11 C2 B6 62.9(5) . . ? C1 C2 B6 60.8(4) . . ? B3 C2 B6 115.6(5) . . ? B7 C2 S2 117.2(5) . . ? B11 C2 S2 133.1(5) . . ? C1 C2 S2 111.7(4) . . ? B3 C2 S2 100.0(4) . . ? B6 C2 S2 125.9(5) . . ? C4 C3 Ru1 71.3(4) . . ? C4 C3 H9A 116.5 . . ? Ru1 C3 H9A 116.5 . . ? C4 C3 H9B 116.5 . . ? Ru1 C3 H9B 116.5 . . ? H9A C3 H9B 113.5 . . ? C3 C4 C5 121.6(6) . . ? C3 C4 S1 118.8(5) . . ? C5 C4 S1 110.3(4) . . ? C3 C4 Ru1 70.6(3) . . ? C5 C4 Ru1 114.8(4) . . ? S1 C4 Ru1 115.3(3) . . ? C6 C5 C4 129.7(7) . . ? C6 C5 S3 109.6(6) . . ? C4 C5 S3 120.7(5) . . ? C5 C6 C7 115.2(7) . . ? C5 C6 H12A 122.4 . . ? C7 C6 H12A 122.4 . . ? C8 C7 C6 111.6(7) . . ? C8 C7 H13A 124.2 . . ? C6 C7 H13A 124.2 . . ? C7 C8 S3 112.8(6) . . ? C7 C8 Br1 127.4(6) . . ? S3 C8 Br1 119.8(4) . . ? C10 C9 C14 116.4(6) . . ? C10 C9 C15 122.3(7) . . ? C14 C9 C15 121.3(7) . . ? C10 C9 Ru1 69.4(4) . . ? C14 C9 Ru1 68.8(4) . . ? C15 C9 Ru1 131.6(5) . . ? C9 C10 C11 122.1(6) . . ? C9 C10 Ru1 76.2(4) . . ? C11 C10 Ru1 71.1(3) . . ? C9 C10 H3A 118.7 . . ? C11 C10 H3A 118.7 . . ? Ru1 C10 H3A 118.7 . . ? C12 C11 C10 122.2(6) . . ? C12 C11 Ru1 75.1(4) . . ? C10 C11 Ru1 72.4(3) . . ? C12 C11 H8A 118.7 . . ? C10 C11 H8A 118.7 . . ? Ru1 C11 H8A 118.7 . . ? C11 C12 C13 116.2(6) . . ? C11 C12 C17 124.0(6) . . ? C13 C12 C17 119.9(6) . . ? C11 C12 Ru1 69.8(4) . . ? C13 C12 Ru1 69.1(3) . . ? C17 C12 Ru1 133.0(4) . . ? C12 C13 C14 120.7(6) . . ? C12 C13 Ru1 75.0(4) . . ? C14 C13 Ru1 72.4(4) . . ? C12 C13 H6A 119.5 . . ? C14 C13 H6A 119.5 . . ? Ru1 C13 H6A 119.5 . . ? C9 C14 C13 122.1(6) . . ? C9 C14 Ru1 76.1(4) . . ? C13 C14 Ru1 70.9(3) . . ? C9 C14 H5A 118.7 . . ? C13 C14 H5A 118.7 . . ? Ru1 C14 H5A 118.7 . . ? C9 C15 H15A 109.5 . . ? C9 C15 H15B 109.5 . . ? H15A C15 H15B 109.5 . . ? C9 C15 H15C 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? C17 C16 H16A 109.5 . . ? C17 C16 H16B 109.5 . . ? H16A C16 H16B 109.5 . . ? C17 C16 H16C 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? C16 C17 C12 113.2(6) . . ? C16 C17 C18 112.3(7) . . ? C12 C17 C18 108.9(6) . . ? C16 C17 H17A 107.4 . . ? C12 C17 H17A 107.4 . . ? C18 C17 H17A 107.4 . . ? C17 C18 H18A 109.5 . . ? C17 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? C17 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? Cl2 C19 Cl1 116.8(8) . . ? Cl2 C19 H19A 108.1 . . ? Cl1 C19 H19A 108.1 . . ? Cl2 C19 H19B 108.1 . . ? Cl1 C19 H19B 108.1 . . ? H19A C19 H19B 107.3 . . ? C1 S1 C4 101.8(3) . . ? C2 S2 Ru1 88.5(2) . . ? C8 S3 C5 90.7(3) . . ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 25.50 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 2.055 _refine_diff_density_min -1.395 _refine_diff_density_rms 0.155 data_1 _database_code_depnum_ccdc_archive 'CCDC 806364' #TrackingRef '- cif.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point 429 _chemical_formula_moiety 'C22 H30 B10 Ru S2' _chemical_formula_sum 'C22 H30 B10 Ru S2' _chemical_formula_weight 567.75 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M 'P-1 ' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 8.6951(7) _cell_length_b 12.0538(10) _cell_length_c 13.1658(10) _cell_angle_alpha 99.6390(10) _cell_angle_beta 90.2730(10) _cell_angle_gamma 93.4100(10) _cell_volume 1357.85(19) _cell_formula_units_Z 2 _cell_measurement_temperature 291(2) _cell_measurement_reflns_used 3781 _cell_measurement_theta_min 2.51 _cell_measurement_theta_max 27.15 _exptl_crystal_description block _exptl_crystal_colour yellow _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.26 _exptl_crystal_size_min 0.24 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.389 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 576 _exptl_absorpt_coefficient_mu 0.743 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.8079 _exptl_absorpt_correction_T_max 0.8419 _exptl_absorpt_process_details '(SADABS; Bruker, 2000)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 291(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 7470 _diffrn_reflns_av_R_equivalents 0.0284 _diffrn_reflns_av_sigmaI/netI 0.0604 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_theta_min 1.72 _diffrn_reflns_theta_max 26.00 _reflns_number_total 5238 _reflns_number_gt 4191 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'Bruker SHELXTL' _computing_structure_refinement 'Bruker SHELXTL' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0585P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 5238 _refine_ls_number_parameters 319 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0620 _refine_ls_R_factor_gt 0.0503 _refine_ls_wR_factor_ref 0.1090 _refine_ls_wR_factor_gt 0.1072 _refine_ls_goodness_of_fit_ref 1.115 _refine_ls_restrained_S_all 1.115 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ru1 Ru 0.23469(3) 0.14253(2) 0.27672(2) 0.02898(11) Uani 1 1 d . . . B3 B 0.2129(5) -0.0330(4) 0.2691(3) 0.0297(8) Uani 1 1 d . . . B4 B 0.1439(6) -0.1321(4) 0.3514(4) 0.0373(10) Uani 1 1 d . . . H5 H 0.1356 -0.1039 0.4340 0.045 Uiso 1 1 d R . . B5 B -0.0160(6) -0.2160(4) 0.2871(4) 0.0425(11) Uani 1 1 d . . . H4 H -0.1136 -0.2372 0.3271 0.051 Uiso 1 1 d R . . B6 B -0.0433(7) -0.1746(4) 0.1653(4) 0.0484(12) Uani 1 1 d . . . H3 H -0.1541 -0.1653 0.1335 0.058 Uiso 1 1 d R . . B7 B 0.2819(6) -0.1226(4) 0.1564(4) 0.0424(11) Uani 1 1 d . . . H10 H 0.3687 -0.0850 0.1133 0.051 Uiso 1 1 d R . . B8 B 0.3078(5) -0.1600(4) 0.2776(4) 0.0395(10) Uani 1 1 d . . . H9 H 0.4234 -0.1467 0.3118 0.047 Uiso 1 1 d R . . B9 B 0.1673(6) -0.2713(4) 0.2871(4) 0.0465(12) Uani 1 1 d . . . H8 H 0.1859 -0.3339 0.3302 0.056 Uiso 1 1 d R . . B10 B 0.0517(6) -0.2967(4) 0.1733(4) 0.0467(11) Uani 1 1 d . . . H7 H -0.0047 -0.3791 0.1392 0.056 Uiso 1 1 d R . . B11 B 0.1240(6) -0.2051(4) 0.0887(4) 0.0447(11) Uani 1 1 d . . . H11 H 0.1158 -0.2164 0.0088 0.054 Uiso 1 1 d R . . B12 B 0.2538(6) -0.2648(4) 0.1680(4) 0.0435(11) Uani 1 1 d . . . H12 H 0.3314 -0.3258 0.1407 0.052 Uiso 1 1 d R . . C1 C 0.0193(5) -0.0825(3) 0.2729(3) 0.0359(8) Uani 1 1 d . . . C2 C 0.1032(5) -0.0738(3) 0.1579(3) 0.0372(9) Uani 1 1 d . . . C3 C 0.1312(5) 0.1444(3) 0.4257(3) 0.0359(8) Uani 1 1 d . . . H3A H 0.1622 0.0734 0.4400 0.043 Uiso 1 1 d R . . H3B H 0.1797 0.2135 0.4618 0.043 Uiso 1 1 d R . . C4 C 0.0144(4) 0.1475(3) 0.3525(3) 0.0328(8) Uani 1 1 d . . . C5 C -0.0737(4) 0.2494(3) 0.3483(3) 0.0334(8) Uani 1 1 d . . . C6 C -0.0855(6) 0.3310(4) 0.4331(4) 0.0512(11) Uani 1 1 d . . . H6 H -0.0335 0.3243 0.4934 0.061 Uiso 1 1 calc R . . C7 C -0.1716(6) 0.4226(4) 0.4319(4) 0.0517(11) Uani 1 1 d . . . H7A H -0.1800 0.4750 0.4917 0.062 Uiso 1 1 calc R . . C8 C -0.2473(5) 0.4380(3) 0.3410(4) 0.0427(9) Uani 1 1 d . . . C9 C -0.2335(5) 0.3550(4) 0.2544(4) 0.0473(10) Uani 1 1 d . . . H9A H -0.2807 0.3626 0.1926 0.057 Uiso 1 1 calc R . . C10 C -0.1502(5) 0.2612(4) 0.2594(4) 0.0460(10) Uani 1 1 d . . . H10A H -0.1460 0.2054 0.2016 0.055 Uiso 1 1 calc R . . C11 C -0.3386(6) 0.5297(4) 0.3369(4) 0.0545(12) Uani 1 1 d . . . C12 C -0.4182(6) 0.6029(4) 0.3276(4) 0.0564(13) Uani 1 1 d . . . H12A H -0.4812 0.6609 0.3203 0.068 Uiso 1 1 calc R . . C13 C 0.4673(5) 0.1890(4) 0.3541(3) 0.0439(10) Uani 1 1 d . . . C14 C 0.4918(5) 0.1332(4) 0.2540(3) 0.0422(9) Uani 1 1 d . . . H14 H 0.5373 0.0598 0.2434 0.051 Uiso 1 1 calc R . . C15 C 0.4285(5) 0.1724(4) 0.1710(4) 0.0452(10) Uani 1 1 d . . . H15 H 0.4295 0.1239 0.1033 0.054 Uiso 1 1 calc R . . C16 C 0.3461(5) 0.2713(4) 0.1801(3) 0.0426(9) Uani 1 1 d . . . C17 C 0.3311(5) 0.3314(3) 0.2796(3) 0.0385(9) Uani 1 1 d . . . H17 H 0.2596 0.3920 0.2911 0.046 Uiso 1 1 calc R . . C18 C 0.3842(5) 0.2870(3) 0.3643(3) 0.0397(9) Uani 1 1 d . . . H18 H 0.3525 0.3209 0.4333 0.048 Uiso 1 1 calc R . . C19 C 0.5278(6) 0.1486(4) 0.4458(4) 0.0540(12) Uani 1 1 d . . . H19A H 0.5387 0.0688 0.4298 0.081 Uiso 1 1 calc R . . H19B H 0.4576 0.1643 0.5017 0.081 Uiso 1 1 calc R . . H19C H 0.6264 0.1865 0.4654 0.081 Uiso 1 1 calc R . . C20 C 0.2869(6) 0.3103(4) 0.0856(4) 0.0490(11) Uani 1 1 d . . . H20 H 0.2400 0.2440 0.0403 0.059 Uiso 1 1 calc R . . C21 C 0.1641(6) 0.3954(4) 0.1074(4) 0.0555(12) Uani 1 1 d . . . H21A H 0.2095 0.4650 0.1448 0.083 Uiso 1 1 calc R . . H21B H 0.0842 0.3665 0.1477 0.083 Uiso 1 1 calc R . . H21C H 0.1210 0.4085 0.0435 0.083 Uiso 1 1 calc R . . C22 C 0.4217(7) 0.3548(5) 0.0294(4) 0.0639(14) Uani 1 1 d . . . H22A H 0.3880 0.3665 -0.0374 0.096 Uiso 1 1 calc R . . H22B H 0.5000 0.3013 0.0216 0.096 Uiso 1 1 calc R . . H22C H 0.4628 0.4251 0.0681 0.096 Uiso 1 1 calc R . . S1 S -0.11256(11) 0.02125(8) 0.31602(9) 0.0392(2) Uani 1 1 d . . . S2 S 0.08546(12) 0.06127(8) 0.12290(7) 0.0385(2) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ru1 0.03235(17) 0.02595(16) 0.02899(16) 0.00516(11) -0.00076(11) 0.00328(11) B3 0.028(2) 0.0307(19) 0.032(2) 0.0065(17) 0.0018(16) 0.0057(16) B4 0.047(3) 0.031(2) 0.035(2) 0.0108(18) 0.0012(19) 0.0003(19) B5 0.057(3) 0.024(2) 0.048(3) 0.0090(19) 0.004(2) 0.0017(19) B6 0.056(3) 0.033(2) 0.055(3) 0.006(2) -0.016(2) -0.007(2) B7 0.044(3) 0.043(3) 0.040(2) 0.006(2) 0.009(2) 0.012(2) B8 0.032(2) 0.041(2) 0.051(3) 0.017(2) 0.0055(19) 0.0141(19) B9 0.060(3) 0.036(2) 0.048(3) 0.015(2) 0.004(2) 0.018(2) B10 0.053(3) 0.034(2) 0.052(3) 0.006(2) -0.003(2) -0.001(2) B11 0.055(3) 0.031(2) 0.045(3) -0.001(2) -0.005(2) 0.006(2) B12 0.046(3) 0.031(2) 0.056(3) 0.009(2) 0.008(2) 0.014(2) C1 0.041(2) 0.0284(18) 0.038(2) 0.0084(16) -0.0010(16) -0.0029(16) C2 0.051(2) 0.0279(18) 0.0323(19) 0.0026(15) -0.0018(17) 0.0037(17) C3 0.0367(19) 0.0356(19) 0.0343(19) 0.0025(16) 0.0009(15) 0.0039(16) C4 0.037(2) 0.0264(17) 0.0357(19) 0.0052(15) 0.0006(16) 0.0053(15) C5 0.0297(18) 0.0309(18) 0.041(2) 0.0107(16) 0.0063(15) 0.0025(14) C6 0.058(3) 0.039(2) 0.053(3) -0.005(2) 0.001(2) 0.009(2) C7 0.064(3) 0.036(2) 0.051(3) -0.0080(19) -0.005(2) 0.017(2) C8 0.043(2) 0.0301(18) 0.057(3) 0.0103(18) -0.0021(19) 0.0028(17) C9 0.041(2) 0.053(3) 0.051(2) 0.015(2) -0.0125(19) 0.0142(19) C10 0.044(2) 0.045(2) 0.047(2) 0.0005(19) -0.0068(19) 0.0131(19) C11 0.052(3) 0.037(2) 0.076(3) 0.009(2) -0.021(2) 0.012(2) C12 0.055(3) 0.046(2) 0.067(3) 0.001(2) -0.031(2) 0.027(2) C13 0.031(2) 0.054(2) 0.048(2) 0.016(2) -0.0047(17) -0.0058(18) C14 0.035(2) 0.043(2) 0.052(2) 0.0166(19) 0.0027(18) 0.0036(18) C15 0.048(2) 0.041(2) 0.049(2) 0.0129(19) 0.008(2) 0.0011(19) C16 0.045(2) 0.040(2) 0.044(2) 0.0129(18) 0.0073(18) -0.0015(18) C17 0.037(2) 0.033(2) 0.044(2) 0.0085(17) -0.0001(17) -0.0053(16) C18 0.044(2) 0.040(2) 0.033(2) 0.0053(17) -0.0022(17) -0.0108(18) C19 0.057(3) 0.059(3) 0.045(2) 0.011(2) -0.020(2) -0.005(2) C20 0.054(3) 0.046(2) 0.048(2) 0.015(2) 0.001(2) -0.005(2) C21 0.056(3) 0.064(3) 0.058(3) 0.040(2) -0.014(2) 0.017(2) C22 0.070(3) 0.068(3) 0.058(3) 0.020(3) 0.019(3) 0.013(3) S1 0.0293(5) 0.0341(5) 0.0533(6) 0.0050(4) -0.0001(4) 0.0011(4) S2 0.0499(6) 0.0308(4) 0.0354(5) 0.0068(4) -0.0092(4) 0.0048(4) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ru1 B3 2.099(4) . ? Ru1 C3 2.159(4) . ? Ru1 C4 2.163(4) . ? Ru1 C15 2.242(4) . ? Ru1 C13 2.257(4) . ? Ru1 C18 2.258(4) . ? Ru1 C14 2.264(4) . ? Ru1 C16 2.337(4) . ? Ru1 C17 2.373(4) . ? Ru1 S2 2.4298(10) . ? B3 C2 1.727(6) . ? B3 C1 1.756(6) . ? B3 B8 1.800(6) . ? B3 B7 1.809(6) . ? B3 B4 1.820(6) . ? B4 C1 1.695(6) . ? B4 B8 1.746(6) . ? B4 B9 1.772(7) . ? B4 B5 1.791(7) . ? B4 H5 1.0881 . ? B5 C1 1.662(5) . ? B5 B9 1.764(7) . ? B5 B10 1.769(7) . ? B5 B6 1.776(7) . ? B5 H4 1.0417 . ? B6 C1 1.711(6) . ? B6 C2 1.722(7) . ? B6 B10 1.748(7) . ? B6 B11 1.796(8) . ? B6 H3 1.0675 . ? B7 C2 1.692(6) . ? B7 B8 1.745(7) . ? B7 B12 1.748(7) . ? B7 B11 1.788(7) . ? B7 H10 1.0714 . ? B8 B9 1.782(7) . ? B8 B12 1.792(7) . ? B8 H9 1.0914 . ? B9 B12 1.754(7) . ? B9 B10 1.774(8) . ? B9 H8 1.0364 . ? B10 B12 1.781(8) . ? B10 B11 1.787(8) . ? B10 H7 1.1038 . ? B11 C2 1.709(6) . ? B11 B12 1.794(7) . ? B11 H11 1.0388 . ? B12 H12 1.0485 . ? C1 C2 1.699(6) . ? C1 S1 1.772(4) . ? C2 S2 1.780(4) . ? C3 C4 1.403(5) . ? C3 H3A 0.9597 . ? C3 H3B 0.9603 . ? C4 C5 1.495(5) . ? C4 S1 1.821(4) . ? C5 C6 1.367(6) . ? C5 C10 1.375(6) . ? C6 C7 1.372(6) . ? C6 H6 0.9300 . ? C7 C8 1.408(7) . ? C7 H7A 0.9300 . ? C8 C9 1.396(6) . ? C8 C11 1.406(6) . ? C9 C10 1.389(6) . ? C9 H9A 0.9300 . ? C10 H10A 0.9300 . ? C11 C12 1.175(6) . ? C12 H12A 0.9300 . ? C13 C14 1.399(6) . ? C13 C18 1.409(6) . ? C13 C19 1.481(6) . ? C14 C15 1.385(6) . ? C14 H14 0.9800 . ? C15 C16 1.416(6) . ? C15 H15 0.9800 . ? C16 C17 1.397(6) . ? C16 C20 1.501(6) . ? C17 C18 1.403(6) . ? C17 H17 0.9800 . ? C18 H18 0.9800 . ? C19 H19A 0.9600 . ? C19 H19B 0.9600 . ? C19 H19C 0.9600 . ? C20 C22 1.509(7) . ? C20 C21 1.519(7) . ? C20 H20 0.9800 . ? C21 H21A 0.9600 . ? C21 H21B 0.9600 . ? C21 H21C 0.9600 . ? C22 H22A 0.9600 . ? C22 H22B 0.9600 . ? C22 H22C 0.9600 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag B3 Ru1 C3 83.53(15) . . ? B3 Ru1 C4 86.85(15) . . ? C3 Ru1 C4 37.89(15) . . ? B3 Ru1 C15 104.92(16) . . ? C3 Ru1 C15 154.18(17) . . ? C4 Ru1 C15 162.58(15) . . ? B3 Ru1 C13 102.64(16) . . ? C3 Ru1 C13 89.82(16) . . ? C4 Ru1 C13 126.02(15) . . ? C15 Ru1 C13 64.66(17) . . ? B3 Ru1 C18 136.29(15) . . ? C3 Ru1 C18 82.49(15) . . ? C4 Ru1 C18 105.93(15) . . ? C15 Ru1 C18 74.58(16) . . ? C13 Ru1 C18 36.38(16) . . ? B3 Ru1 C14 89.80(15) . . ? C3 Ru1 C14 122.07(16) . . ? C4 Ru1 C14 159.94(15) . . ? C15 Ru1 C14 35.79(16) . . ? C13 Ru1 C14 36.05(16) . . ? C18 Ru1 C14 63.99(16) . . ? B3 Ru1 C16 137.68(16) . . ? C3 Ru1 C16 138.35(15) . . ? C4 Ru1 C16 128.12(15) . . ? C15 Ru1 C16 35.95(15) . . ? C13 Ru1 C16 77.13(15) . . ? C18 Ru1 C16 63.54(15) . . ? C14 Ru1 C16 64.92(16) . . ? B3 Ru1 C17 164.39(15) . . ? C3 Ru1 C17 104.30(15) . . ? C4 Ru1 C17 107.69(14) . . ? C15 Ru1 C17 62.37(15) . . ? C13 Ru1 C17 64.45(15) . . ? C18 Ru1 C17 35.15(14) . . ? C14 Ru1 C17 74.59(15) . . ? C16 Ru1 C17 34.49(15) . . ? B3 Ru1 S2 71.58(11) . . ? C3 Ru1 S2 119.00(11) . . ? C4 Ru1 S2 84.86(10) . . ? C15 Ru1 S2 86.76(13) . . ? C13 Ru1 S2 148.80(12) . . ? C18 Ru1 S2 149.33(11) . . ? C14 Ru1 S2 112.78(12) . . ? C16 Ru1 S2 87.03(11) . . ? C17 Ru1 S2 114.41(10) . . ? C2 B3 C1 58.4(2) . . ? C2 B3 B8 101.5(3) . . ? C1 B3 B8 100.4(3) . . ? C2 B3 B7 57.1(2) . . ? C1 B3 B7 102.3(3) . . ? B8 B3 B7 57.8(3) . . ? C2 B3 B4 103.1(3) . . ? C1 B3 B4 56.5(2) . . ? B8 B3 B4 57.7(2) . . ? B7 B3 B4 103.7(3) . . ? C2 B3 Ru1 101.4(2) . . ? C1 B3 Ru1 111.7(2) . . ? B8 B3 Ru1 147.1(3) . . ? B7 B3 Ru1 119.0(3) . . ? B4 B3 Ru1 137.3(3) . . ? C1 B4 B8 105.1(3) . . ? C1 B4 B9 103.0(3) . . ? B8 B4 B9 60.8(3) . . ? C1 B4 B5 56.9(2) . . ? B8 B4 B5 108.2(3) . . ? B9 B4 B5 59.3(3) . . ? C1 B4 B3 59.8(2) . . ? B8 B4 B3 60.6(2) . . ? B9 B4 B3 109.0(3) . . ? B5 B4 B3 108.1(3) . . ? C1 B4 H5 117.9 . . ? B8 B4 H5 129.0 . . ? B9 B4 H5 127.1 . . ? B5 B4 H5 117.6 . . ? B3 B4 H5 119.7 . . ? C1 B5 B9 104.7(4) . . ? C1 B5 B10 105.1(3) . . ? B9 B5 B10 60.3(3) . . ? C1 B5 B6 59.6(3) . . ? B9 B5 B6 107.4(4) . . ? B10 B5 B6 59.1(3) . . ? C1 B5 B4 58.6(2) . . ? B9 B5 B4 59.8(3) . . ? B10 B5 B4 108.2(4) . . ? B6 B5 B4 108.3(3) . . ? C1 B5 H4 118.9 . . ? B9 B5 H4 128.2 . . ? B10 B5 H4 125.3 . . ? B6 B5 H4 117.9 . . ? B4 B5 H4 121.5 . . ? C1 B6 C2 59.3(2) . . ? C1 B6 B10 103.9(4) . . ? C2 B6 B10 104.2(4) . . ? C1 B6 B5 56.9(2) . . ? C2 B6 B5 104.8(3) . . ? B10 B6 B5 60.2(3) . . ? C1 B6 B11 106.3(4) . . ? C2 B6 B11 58.1(3) . . ? B10 B6 B11 60.5(3) . . ? B5 B6 B11 109.0(4) . . ? C1 B6 H3 118.6 . . ? C2 B6 H3 119.3 . . ? B10 B6 H3 129.9 . . ? B5 B6 H3 123.4 . . ? B11 B6 H3 123.5 . . ? C2 B7 B8 105.3(3) . . ? C2 B7 B12 105.4(4) . . ? B8 B7 B12 61.7(3) . . ? C2 B7 B11 58.7(3) . . ? B8 B7 B11 110.6(4) . . ? B12 B7 B11 61.0(3) . . ? C2 B7 B3 59.0(2) . . ? B8 B7 B3 60.8(3) . . ? B12 B7 B3 110.8(3) . . ? B11 B7 B3 110.0(3) . . ? C2 B7 H10 118.0 . . ? B8 B7 H10 125.8 . . ? B12 B7 H10 127.5 . . ? B11 B7 H10 118.9 . . ? B3 B7 H10 116.1 . . ? B7 B8 B4 109.7(3) . . ? B7 B8 B9 106.7(4) . . ? B4 B8 B9 60.3(3) . . ? B7 B8 B12 59.2(3) . . ? B4 B8 B12 108.2(3) . . ? B9 B8 B12 58.8(3) . . ? B7 B8 B3 61.4(3) . . ? B4 B8 B3 61.7(2) . . ? B9 B8 B3 109.5(3) . . ? B12 B8 B3 109.3(3) . . ? B7 B8 H9 117.6 . . ? B4 B8 H9 121.6 . . ? B9 B8 H9 127.9 . . ? B12 B8 H9 124.3 . . ? B3 B8 H9 114.9 . . ? B12 B9 B5 109.0(4) . . ? B12 B9 B4 108.7(3) . . ? B5 B9 B4 60.9(3) . . ? B12 B9 B10 60.6(3) . . ? B5 B9 B10 60.0(3) . . ? B4 B9 B10 108.8(3) . . ? B12 B9 B8 60.9(3) . . ? B5 B9 B8 107.8(3) . . ? B4 B9 B8 58.9(3) . . ? B10 B9 B8 108.6(4) . . ? B12 B9 H8 123.4 . . ? B5 B9 H8 119.4 . . ? B4 B9 H8 119.2 . . ? B10 B9 H8 122.2 . . ? B8 B9 H8 122.4 . . ? B6 B10 B5 60.7(3) . . ? B6 B10 B9 108.2(3) . . ? B5 B10 B9 59.7(3) . . ? B6 B10 B12 108.5(4) . . ? B5 B10 B12 107.5(4) . . ? B9 B10 B12 59.1(3) . . ? B6 B10 B11 61.1(3) . . ? B5 B10 B11 109.7(3) . . ? B9 B10 B11 108.3(4) . . ? B12 B10 B11 60.4(3) . . ? B6 B10 H7 118.6 . . ? B5 B10 H7 121.9 . . ? B9 B10 H7 125.0 . . ? B12 B10 H7 123.2 . . ? B11 B10 H7 118.4 . . ? C2 B11 B10 103.1(4) . . ? C2 B11 B7 57.8(3) . . ? B10 B11 B7 105.7(4) . . ? C2 B11 B12 102.7(3) . . ? B10 B11 B12 59.6(3) . . ? B7 B11 B12 58.4(3) . . ? C2 B11 B6 58.8(3) . . ? B10 B11 B6 58.4(3) . . ? B7 B11 B6 106.2(3) . . ? B12 B11 B6 105.8(4) . . ? C2 B11 H11 118.9 . . ? B10 B11 H11 128.6 . . ? B7 B11 H11 120.9 . . ? B12 B11 H11 128.9 . . ? B6 B11 H11 120.1 . . ? B7 B12 B9 107.7(3) . . ? B7 B12 B10 107.7(3) . . ? B9 B12 B10 60.2(3) . . ? B7 B12 B8 59.1(3) . . ? B9 B12 B8 60.3(3) . . ? B10 B12 B8 107.9(3) . . ? B7 B12 B11 60.6(3) . . ? B9 B12 B11 108.9(4) . . ? B10 B12 B11 60.0(3) . . ? B8 B12 B11 108.2(3) . . ? B7 B12 H12 123.6 . . ? B9 B12 H12 117.9 . . ? B10 B12 H12 122.7 . . ? B8 B12 H12 119.0 . . ? B11 B12 H12 125.0 . . ? B5 C1 B4 64.5(3) . . ? B5 C1 C2 111.1(3) . . ? B4 C1 C2 109.9(3) . . ? B5 C1 B6 63.5(3) . . ? B4 C1 B6 116.1(3) . . ? C2 C1 B6 60.7(3) . . ? B5 C1 B3 117.5(3) . . ? B4 C1 B3 63.6(2) . . ? C2 C1 B3 60.0(2) . . ? B6 C1 B3 114.3(3) . . ? B5 C1 S1 121.2(3) . . ? B4 C1 S1 124.0(3) . . ? C2 C1 S1 115.9(3) . . ? B6 C1 S1 113.5(3) . . ? B3 C1 S1 115.7(2) . . ? B7 C2 C1 109.9(3) . . ? B7 C2 B11 63.4(3) . . ? C1 C2 B11 110.8(3) . . ? B7 C2 B6 114.2(3) . . ? C1 C2 B6 60.0(3) . . ? B11 C2 B6 63.1(3) . . ? B7 C2 B3 63.9(3) . . ? C1 C2 B3 61.6(2) . . ? B11 C2 B3 118.1(3) . . ? B6 C2 B3 115.2(3) . . ? B7 C2 S2 117.3(3) . . ? C1 C2 S2 111.5(2) . . ? B11 C2 S2 133.4(3) . . ? B6 C2 S2 126.8(3) . . ? B3 C2 S2 98.8(2) . . ? C4 C3 Ru1 71.2(2) . . ? C4 C3 H3A 120.2 . . ? Ru1 C3 H3A 99.5 . . ? C4 C3 H3B 119.8 . . ? Ru1 C3 H3B 99.4 . . ? H3A C3 H3B 120.0 . . ? C3 C4 C5 123.2(3) . . ? C3 C4 S1 117.7(3) . . ? C5 C4 S1 109.4(3) . . ? C3 C4 Ru1 70.9(2) . . ? C5 C4 Ru1 116.2(3) . . ? S1 C4 Ru1 114.53(18) . . ? C6 C5 C10 118.2(4) . . ? C6 C5 C4 121.3(4) . . ? C10 C5 C4 120.4(4) . . ? C5 C6 C7 122.0(5) . . ? C5 C6 H6 119.0 . . ? C7 C6 H6 119.0 . . ? C6 C7 C8 120.7(4) . . ? C6 C7 H7A 119.7 . . ? C8 C7 H7A 119.7 . . ? C9 C8 C11 120.5(4) . . ? C9 C8 C7 116.9(4) . . ? C11 C8 C7 122.5(4) . . ? C10 C9 C8 120.8(4) . . ? C10 C9 H9A 119.6 . . ? C8 C9 H9A 119.6 . . ? C5 C10 C9 121.2(4) . . ? C5 C10 H10A 119.4 . . ? C9 C10 H10A 119.4 . . ? C12 C11 C8 175.9(6) . . ? C11 C12 H12A 180.0 . . ? C14 C13 C18 117.1(4) . . ? C14 C13 C19 121.9(4) . . ? C18 C13 C19 121.0(4) . . ? C14 C13 Ru1 72.2(2) . . ? C18 C13 Ru1 71.8(2) . . ? C19 C13 Ru1 127.2(3) . . ? C15 C14 C13 119.6(4) . . ? C15 C14 Ru1 71.3(3) . . ? C13 C14 Ru1 71.7(2) . . ? C15 C14 H14 119.7 . . ? C13 C14 H14 119.7 . . ? Ru1 C14 H14 119.7 . . ? C14 C15 C16 123.7(4) . . ? C14 C15 Ru1 73.0(3) . . ? C16 C15 Ru1 75.7(3) . . ? C14 C15 H15 117.9 . . ? C16 C15 H15 117.9 . . ? Ru1 C15 H15 117.9 . . ? C17 C16 C15 116.5(4) . . ? C17 C16 C20 123.1(4) . . ? C15 C16 C20 120.3(4) . . ? C17 C16 Ru1 74.2(2) . . ? C15 C16 Ru1 68.4(2) . . ? C20 C16 Ru1 130.1(3) . . ? C16 C17 C18 119.6(4) . . ? C16 C17 Ru1 71.3(2) . . ? C18 C17 Ru1 67.9(2) . . ? C16 C17 H17 119.1 . . ? C18 C17 H17 119.1 . . ? Ru1 C17 H17 119.1 . . ? C17 C18 C13 123.0(4) . . ? C17 C18 Ru1 76.9(2) . . ? C13 C18 Ru1 71.8(2) . . ? C17 C18 H18 118.3 . . ? C13 C18 H18 118.3 . . ? Ru1 C18 H18 118.3 . . ? C13 C19 H19A 109.5 . . ? C13 C19 H19B 109.5 . . ? H19A C19 H19B 109.5 . . ? C13 C19 H19C 109.5 . . ? H19A C19 H19C 109.5 . . ? H19B C19 H19C 109.5 . . ? C16 C20 C22 108.8(4) . . ? C16 C20 C21 113.8(4) . . ? C22 C20 C21 111.9(4) . . ? C16 C20 H20 107.3 . . ? C22 C20 H20 107.3 . . ? C21 C20 H20 107.3 . . ? C20 C21 H21A 109.5 . . ? C20 C21 H21B 109.5 . . ? H21A C21 H21B 109.5 . . ? C20 C21 H21C 109.5 . . ? H21A C21 H21C 109.5 . . ? H21B C21 H21C 109.5 . . ? C20 C22 H22A 109.5 . . ? C20 C22 H22B 109.5 . . ? H22A C22 H22B 109.5 . . ? C20 C22 H22C 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? C1 S1 C4 102.26(18) . . ? C2 S2 Ru1 88.30(13) . . ? _diffrn_measured_fraction_theta_max 0.981 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 0.981 _refine_diff_density_max 0.890 _refine_diff_density_min -0.949 _refine_diff_density_rms 0.090 #===END data_5a _database_code_depnum_ccdc_archive 'CCDC 806365' #TrackingRef '- cif.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point 414 _chemical_formula_moiety 'C34 H56 B20 Cl4 Ru2 S5' _chemical_formula_sum 'C34 H56 B20 Cl4 Ru2 S5' _chemical_formula_weight 1185.23 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M 'P-1 ' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 12.395(3) _cell_length_b 14.970(3) _cell_length_c 15.151(3) _cell_angle_alpha 68.20(3) _cell_angle_beta 87.43(3) _cell_angle_gamma 89.97(3) _cell_volume 2607.5(9) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 3204 _cell_measurement_theta_min 2.44 _cell_measurement_theta_max 23.44 _exptl_crystal_description block _exptl_crystal_colour red _exptl_crystal_size_max 0.12 _exptl_crystal_size_mid 0.11 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.510 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1192 _exptl_absorpt_coefficient_mu 1.013 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.8881 _exptl_absorpt_correction_T_max 0.9055 _exptl_absorpt_process_details 'SADABS; Bruker, 2000' _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker Smart Apex CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 13240 _diffrn_reflns_av_R_equivalents 0.0243 _diffrn_reflns_av_sigmaI/netI 0.0567 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_theta_min 1.63 _diffrn_reflns_theta_max 25.02 _reflns_number_total 9076 _reflns_number_gt 6518 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker XSCANS' _computing_cell_refinement 'Bruker XSCANS' _computing_data_reduction 'Bruker SHELXTL' _computing_structure_solution 'Bruker SHELXTL' _computing_structure_refinement 'Bruker SHELXTL' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0690P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 9076 _refine_ls_number_parameters 605 _refine_ls_number_restraints 61 _refine_ls_R_factor_all 0.0763 _refine_ls_R_factor_gt 0.0500 _refine_ls_wR_factor_ref 0.1387 _refine_ls_wR_factor_gt 0.1260 _refine_ls_goodness_of_fit_ref 1.086 _refine_ls_restrained_S_all 1.132 _refine_ls_shift/su_max 0.023 _refine_ls_shift/su_mean 0.001 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group B3 B 0.8338(5) -0.1336(4) 0.4012(5) 0.0408(15) Uani 1 1 d . . . B4 B 0.8707(6) -0.1523(5) 0.5224(5) 0.0559(19) Uani 1 1 d . . . H4 H 0.9262 -0.1019 0.5357 0.067 Uiso 1 1 calc R . . B5 B 0.7586(6) -0.2064(5) 0.6026(5) 0.0548(19) Uani 1 1 d . . . H5 H 0.7416 -0.1908 0.6673 0.066 Uiso 1 1 calc R . . B6 B 0.6535(6) -0.2243(5) 0.5334(5) 0.0482(17) Uani 1 1 d . . . H6 H 0.5675 -0.2184 0.5515 0.058 Uiso 1 1 calc R . . B7 B 0.6997(6) -0.3073(5) 0.4821(5) 0.0498(17) Uani 1 1 d . . . H7 H 0.6436 -0.3573 0.4688 0.060 Uiso 1 1 calc R . . B8 B 0.8110(5) -0.2532(5) 0.4039(5) 0.0464(16) Uani 1 1 d . . . H8 H 0.8275 -0.2695 0.3395 0.056 Uiso 1 1 calc R . . B9 B 0.9168(6) -0.2321(5) 0.4678(5) 0.0544(18) Uani 1 1 d . . . H9 H 1.0023 -0.2333 0.4457 0.065 Uiso 1 1 calc R . . B10 B 0.8687(6) -0.2776(5) 0.5904(5) 0.0569(19) Uani 1 1 d . . . H10 H 0.9237 -0.3100 0.6485 0.068 Uiso 1 1 calc R . . B11 B 0.7343(6) -0.3215(5) 0.5981(5) 0.0491(17) Uani 1 1 d . . . H11 H 0.7009 -0.3815 0.6608 0.059 Uiso 1 1 calc R . . B12 B 0.8337(6) -0.3390(5) 0.5169(5) 0.0546(18) Uani 1 1 d . . . H12 H 0.8662 -0.4103 0.5271 0.066 Uiso 1 1 calc R . . B3A B 0.8611(5) 0.5858(5) -0.0503(5) 0.0507(17) Uani 1 1 d . . . H16 H 0.9108 0.5350 -0.0707 0.061 Uiso 1 1 calc R . . B4A B 0.7408(6) 0.6390(5) -0.1105(5) 0.0501(17) Uani 1 1 d . . . H15 H 0.7138 0.6241 -0.1719 0.060 Uiso 1 1 calc R . . B5A B 0.6471(5) 0.6533(5) -0.0241(5) 0.0463(16) Uani 1 1 d . . . H14 H 0.5593 0.6476 -0.0297 0.056 Uiso 1 1 calc R . . B6A B 0.7069(5) 0.6072(4) 0.0914(4) 0.0350(14) Uani 1 1 d . . . B7A B 0.8223(5) 0.6842(4) 0.0787(5) 0.0453(16) Uani 1 1 d . . . H18 H 0.8488 0.6997 0.1400 0.054 Uiso 1 1 calc R . . B8A B 0.9181(6) 0.6689(5) -0.0056(5) 0.0521(18) Uani 1 1 d . . . H17 H 1.0058 0.6729 0.0009 0.063 Uiso 1 1 calc R . . B9A B 0.8583(6) 0.7117(5) -0.1179(5) 0.0574(19) Uani 1 1 d . . . H21 H 0.9074 0.7442 -0.1847 0.069 Uiso 1 1 calc R . . B10A B 0.7266(6) 0.7547(5) -0.1015(5) 0.0554(19) Uani 1 1 d . . . H20 H 0.6912 0.8159 -0.1577 0.066 Uiso 1 1 calc R . . B11A B 0.7032(5) 0.7342(4) 0.0212(5) 0.0450(16) Uani 1 1 d . . . H19 H 0.6513 0.7816 0.0447 0.054 Uiso 1 1 calc R . . B12A B 0.8335(6) 0.7711(5) -0.0368(5) 0.0539(18) Uani 1 1 d . . . H22 H 0.8670 0.8434 -0.0510 0.065 Uiso 1 1 calc R . . C1 C 0.7417(4) -0.1294(4) 0.4916(4) 0.0428(13) Uani 1 1 d . . . C2 C 0.7079(4) -0.1872(4) 0.4181(4) 0.0413(13) Uani 1 1 d . . . C3 C 0.8629(5) 0.0623(4) 0.3561(5) 0.0612(18) Uani 1 1 d . . . H12C H 0.8973 0.0261 0.4147 0.073 Uiso 1 1 calc R . . H12D H 0.8964 0.1250 0.3217 0.073 Uiso 1 1 calc R . . C4 C 0.7501(5) 0.0583(4) 0.3596(4) 0.0472(14) Uani 1 1 d . . . C5 C 0.6848(5) 0.1426(4) 0.3093(4) 0.0460(14) Uani 1 1 d . . . C6 C 0.5759(5) 0.1523(4) 0.3061(4) 0.0521(15) Uani 1 1 d . . . H20A H 0.5274 0.1025 0.3395 0.062 Uiso 1 1 calc R . . C7 C 0.9788(6) -0.0031(7) 0.2009(6) 0.092(3) Uani 1 1 d . . . C8 C 0.9271(5) 0.0886(5) 0.1598(5) 0.074(2) Uani 1 1 d . . . H40A H 0.9558 0.1438 0.1718 0.089 Uiso 1 1 calc R . . C9 C 0.8314(6) 0.0979(5) 0.1148(4) 0.0628(18) Uani 1 1 d . . . H29A H 0.7924 0.1583 0.1004 0.075 Uiso 1 1 calc R . . C10 C 0.7762(6) 0.0193(5) 0.1117(5) 0.0639(18) Uani 1 1 d . . . C11 C 0.8281(7) -0.0717(5) 0.1501(5) 0.077(2) Uani 1 1 d . . . H42A H 0.7869 -0.1298 0.1564 0.092 Uiso 1 1 calc R . . C12 C 0.9257(7) -0.0824(5) 0.1895(6) 0.085(3) Uani 1 1 d . . . H31A H 0.9527 -0.1474 0.2220 0.102 Uiso 1 1 calc R . . C13 C 1.0845(7) -0.0114(7) 0.2503(7) 0.130(4) Uani 1 1 d U . . H48A H 1.1440 -0.0033 0.2051 0.196 Uiso 1 1 calc R . . H48B H 1.0878 -0.0736 0.3003 0.196 Uiso 1 1 calc R . . H48C H 1.0885 0.0376 0.2769 0.196 Uiso 1 1 calc R . . C14 C 0.6686(7) 0.0283(6) 0.0665(5) 0.086(2) Uani 1 1 d . . . H46A H 0.6276 -0.0316 0.1001 0.103 Uiso 1 1 calc R . . C15 C 0.6910(9) 0.0356(7) -0.0355(6) 0.136(4) Uani 1 1 d . . . H37A H 0.7339 -0.0178 -0.0357 0.204 Uiso 1 1 calc R . . H37B H 0.7294 0.0947 -0.0708 0.204 Uiso 1 1 calc R . . H37C H 0.6239 0.0345 -0.0644 0.204 Uiso 1 1 calc R . . C16 C 0.6014(7) 0.1093(8) 0.0714(7) 0.117(3) Uani 1 1 d . . . H12K H 0.5872 0.1012 0.1368 0.176 Uiso 1 1 calc R . . H12L H 0.5343 0.1096 0.0421 0.176 Uiso 1 1 calc R . . H12M H 0.6394 0.1692 0.0386 0.176 Uiso 1 1 calc R . . C17 C 0.6287(8) 0.1105(8) 0.6283(6) 0.138(4) Uani 1 1 d DU . . H50A H 0.6058 0.0714 0.5946 0.165 Uiso 1 1 d R A . H50B H 0.5727 0.1560 0.6241 0.165 Uiso 1 1 d R . . C18 C 0.1021(8) 0.5839(7) 0.2390(7) 0.128(4) Uani 1 1 d DU . . H49A H 0.0418 0.5602 0.2160 0.153 Uiso 1 1 d R A . H49B H 0.1474 0.5308 0.2713 0.153 Uiso 1 1 d R . . C1A C 0.7315(4) 0.5596(4) 0.0026(4) 0.0396(13) Uani 1 1 d . . . C2A C 0.8360(4) 0.5783(4) 0.0660(4) 0.0406(13) Uani 1 1 d . . . C3A C 0.5359(4) 0.4668(4) 0.1562(4) 0.0396(13) Uani 1 1 d . . . H12A H 0.4748 0.4331 0.1974 0.048 Uiso 1 1 calc R . . H12B H 0.5153 0.5177 0.0982 0.048 Uiso 1 1 calc R . . C4A C 0.6234(4) 0.4102(3) 0.1477(4) 0.0377(12) Uani 1 1 d . . . C5A C 0.6256(4) 0.3061(4) 0.2065(4) 0.0408(13) Uani 1 1 d . . . C6A C 0.5432(5) 0.2448(4) 0.2475(4) 0.0457(14) Uani 1 1 d . . . H13A H 0.4712 0.2616 0.2382 0.055 Uiso 1 1 calc R . . C7A C 0.7472(5) 0.4495(5) 0.3751(4) 0.0498(15) Uani 1 1 d . . . C8A C 0.6493(5) 0.4003(4) 0.3882(4) 0.0526(15) Uani 1 1 d . . . H38A H 0.6491 0.3301 0.4077 0.063 Uiso 1 1 calc R . . C9A C 0.5561(5) 0.4502(4) 0.3536(4) 0.0466(14) Uani 1 1 d . . . H23A H 0.4912 0.4133 0.3523 0.056 Uiso 1 1 calc R . . C10A C 0.5539(4) 0.5525(4) 0.3106(4) 0.0426(13) Uani 1 1 d . . . C11A C 0.6524(4) 0.6022(4) 0.3013(4) 0.0461(14) Uani 1 1 d . . . H22A H 0.6565 0.6715 0.2640 0.055 Uiso 1 1 calc R . . C12A C 0.7474(5) 0.5516(4) 0.3285(4) 0.0453(14) Uani 1 1 d . . . H4A H 0.8167 0.5865 0.3105 0.054 Uiso 1 1 calc R . . C13A C 0.8503(5) 0.3979(5) 0.4090(5) 0.069(2) Uani 1 1 d . . . H12E H 0.8587 0.3902 0.4740 0.103 Uiso 1 1 calc R . . H12F H 0.9103 0.4347 0.3703 0.103 Uiso 1 1 calc R . . H12G H 0.8478 0.3358 0.4041 0.103 Uiso 1 1 calc R . . C14A C 0.4472(5) 0.6028(5) 0.2851(4) 0.0554(16) Uani 1 1 d . . . H33A H 0.4021 0.5626 0.2625 0.066 Uiso 1 1 calc R . . C15A C 0.3914(6) 0.6053(6) 0.3762(6) 0.090(3) Uani 1 1 d . . . H12H H 0.3856 0.5412 0.4233 0.135 Uiso 1 1 calc R . . H12I H 0.3205 0.6313 0.3628 0.135 Uiso 1 1 calc R . . H12J H 0.4330 0.6451 0.3998 0.135 Uiso 1 1 calc R . . C16A C 0.4570(6) 0.7016(5) 0.2061(6) 0.091(3) Uani 1 1 d . . . H47A H 0.4912 0.6961 0.1503 0.137 Uiso 1 1 calc R . . H47B H 0.4997 0.7434 0.2264 0.137 Uiso 1 1 calc R . . H47C H 0.3864 0.7279 0.1917 0.137 Uiso 1 1 calc R . . Cl1 Cl 0.1572(10) 0.7084(12) 0.1355(6) 0.197(6) Uani 0.383(9) 1 d PDU A 1 Cl2 Cl 0.0588(2) 0.6359(2) 0.3172(2) 0.1413(11) Uani 1 1 d DU A . Cl3 Cl 0.6325(7) 0.0698(10) 0.7533(6) 0.131(3) Uani 0.383(9) 1 d PDU A 1 Cl4 Cl 0.7386(3) 0.1703(2) 0.5714(3) 0.1724(15) Uani 1 1 d D A . Cl1' Cl 0.1929(4) 0.6243(6) 0.1584(4) 0.127(2) Uani 0.617(9) 1 d PDU A 2 Cl3' Cl 0.6381(4) 0.0121(4) 0.7246(4) 0.116(2) Uani 0.617(9) 1 d PDU A 2 Ru1 Ru 0.81472(4) -0.01739(3) 0.27184(3) 0.04388(15) Uani 1 1 d . . . Ru2 Ru 0.67304(3) 0.49705(3) 0.22548(3) 0.03299(14) Uani 1 1 d . . . S1 S 0.67818(15) -0.01732(11) 0.46873(12) 0.0591(4) Uani 1 1 d . . . S2 S 0.64689(12) -0.10916(11) 0.31568(10) 0.0485(4) Uani 1 1 d . . . S3 S 0.74892(11) 0.25019(10) 0.23940(12) 0.0541(4) Uani 1 1 d . . . S1A S 0.69217(12) 0.43862(10) 0.03167(10) 0.0443(4) Uani 1 1 d . . . S2A S 0.85378(11) 0.47505(10) 0.16937(10) 0.0416(3) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 B3 0.036(4) 0.037(3) 0.047(4) -0.013(3) 0.003(3) 0.000(3) B4 0.053(4) 0.046(4) 0.062(5) -0.009(4) -0.022(4) -0.001(3) B5 0.076(5) 0.056(4) 0.032(4) -0.015(3) -0.006(3) 0.002(4) B6 0.049(4) 0.048(4) 0.040(4) -0.009(3) 0.006(3) 0.000(3) B7 0.063(5) 0.040(4) 0.040(4) -0.008(3) 0.007(3) -0.014(3) B8 0.052(4) 0.040(4) 0.045(4) -0.015(3) 0.010(3) 0.001(3) B9 0.045(4) 0.049(4) 0.060(5) -0.009(4) 0.000(3) 0.004(3) B10 0.057(5) 0.054(4) 0.053(5) -0.010(4) -0.013(4) 0.007(4) B11 0.061(5) 0.040(4) 0.038(4) -0.005(3) 0.001(3) -0.002(3) B12 0.065(5) 0.035(4) 0.054(5) -0.008(3) 0.010(4) 0.002(3) B3A 0.040(4) 0.069(5) 0.043(4) -0.022(4) 0.009(3) -0.009(3) B4A 0.058(5) 0.055(4) 0.030(4) -0.008(3) 0.001(3) -0.008(3) B5A 0.043(4) 0.042(4) 0.044(4) -0.004(3) -0.004(3) -0.006(3) B6A 0.029(3) 0.033(3) 0.040(4) -0.010(3) -0.003(3) -0.001(2) B7A 0.048(4) 0.039(4) 0.047(4) -0.015(3) 0.003(3) -0.012(3) B8A 0.042(4) 0.058(4) 0.049(4) -0.013(4) 0.012(3) -0.016(3) B9A 0.057(5) 0.061(5) 0.045(4) -0.011(4) 0.008(3) -0.016(4) B10A 0.053(4) 0.049(4) 0.050(4) -0.002(3) 0.000(3) -0.012(3) B11A 0.049(4) 0.033(3) 0.046(4) -0.008(3) 0.002(3) -0.006(3) B12A 0.061(5) 0.045(4) 0.047(4) -0.008(3) 0.003(3) -0.018(3) C1 0.050(3) 0.038(3) 0.038(3) -0.011(3) -0.008(3) 0.000(3) C2 0.043(3) 0.039(3) 0.038(3) -0.010(3) 0.002(2) -0.006(2) C3 0.058(4) 0.039(3) 0.080(5) -0.013(3) -0.015(3) -0.007(3) C4 0.052(4) 0.032(3) 0.053(4) -0.011(3) -0.006(3) -0.002(3) C5 0.056(4) 0.031(3) 0.049(4) -0.013(3) -0.002(3) -0.002(3) C6 0.052(4) 0.034(3) 0.062(4) -0.010(3) 0.005(3) -0.009(3) C7 0.041(4) 0.119(7) 0.075(6) 0.010(5) 0.020(4) 0.005(4) C8 0.056(4) 0.061(4) 0.075(5) 0.011(4) 0.014(4) -0.008(3) C9 0.069(5) 0.048(4) 0.049(4) 0.007(3) 0.010(3) 0.000(3) C10 0.085(5) 0.052(4) 0.049(4) -0.013(3) 0.014(3) 0.002(4) C11 0.103(7) 0.066(5) 0.055(5) -0.020(4) 0.036(4) -0.002(4) C12 0.082(6) 0.056(5) 0.082(6) 0.009(4) 0.047(5) 0.017(4) C13 0.073(5) 0.143(7) 0.125(7) 0.005(6) 0.015(5) 0.007(5) C14 0.103(7) 0.097(6) 0.053(5) -0.023(4) -0.016(4) -0.022(5) C15 0.220(13) 0.135(9) 0.064(6) -0.048(6) -0.024(7) 0.000(8) C16 0.080(6) 0.161(10) 0.124(9) -0.065(8) -0.036(6) 0.034(6) C17 0.111(7) 0.181(8) 0.128(7) -0.067(7) 0.006(6) -0.007(6) C18 0.098(7) 0.170(10) 0.148(9) -0.099(8) 0.006(6) -0.028(7) C1A 0.041(3) 0.045(3) 0.033(3) -0.014(3) 0.001(2) -0.004(2) C2A 0.035(3) 0.046(3) 0.041(3) -0.016(3) -0.003(2) -0.002(2) C3A 0.041(3) 0.034(3) 0.043(3) -0.013(3) -0.007(2) -0.003(2) C4A 0.044(3) 0.031(3) 0.037(3) -0.012(2) -0.003(2) -0.005(2) C5A 0.043(3) 0.036(3) 0.046(3) -0.017(3) -0.004(3) 0.003(2) C6A 0.044(3) 0.037(3) 0.051(4) -0.012(3) 0.005(3) -0.006(3) C7A 0.047(4) 0.070(4) 0.030(3) -0.015(3) -0.005(3) 0.006(3) C8A 0.065(4) 0.050(4) 0.034(3) -0.006(3) 0.000(3) 0.005(3) C9A 0.046(4) 0.051(3) 0.038(3) -0.011(3) 0.005(3) -0.006(3) C10A 0.041(3) 0.052(3) 0.039(3) -0.022(3) 0.003(2) 0.004(3) C11A 0.049(4) 0.052(3) 0.040(3) -0.022(3) -0.004(3) 0.004(3) C12A 0.043(3) 0.059(4) 0.038(3) -0.022(3) -0.004(2) 0.000(3) C13A 0.054(4) 0.087(5) 0.053(4) -0.009(4) -0.016(3) 0.017(4) C14A 0.042(4) 0.070(4) 0.057(4) -0.026(3) 0.000(3) 0.005(3) C15A 0.066(5) 0.123(7) 0.092(6) -0.055(6) 0.018(4) 0.023(5) C16A 0.061(5) 0.084(5) 0.096(6) 0.004(5) 0.003(4) 0.033(4) Cl1 0.170(8) 0.236(10) 0.165(8) -0.049(7) -0.033(6) -0.071(7) Cl2 0.116(2) 0.196(3) 0.139(3) -0.093(2) -0.0136(18) 0.027(2) Cl3 0.114(5) 0.186(8) 0.116(5) -0.079(5) -0.024(4) 0.034(5) Cl4 0.149(3) 0.111(2) 0.186(3) 0.027(2) -0.012(2) -0.0125(19) Cl1' 0.091(3) 0.200(6) 0.109(4) -0.080(4) 0.000(2) -0.011(3) Cl3' 0.094(3) 0.101(3) 0.125(4) -0.008(3) -0.028(3) -0.018(2) Ru1 0.0389(3) 0.0369(3) 0.0464(3) -0.0053(2) 0.0055(2) -0.0027(2) Ru2 0.0328(2) 0.0321(2) 0.0316(3) -0.00913(19) -0.00091(17) -0.00052(17) S1 0.0800(12) 0.0426(9) 0.0518(10) -0.0152(8) 0.0056(8) 0.0117(8) S2 0.0429(8) 0.0542(9) 0.0395(8) -0.0071(7) -0.0023(6) -0.0090(7) S3 0.0437(9) 0.0329(8) 0.0777(12) -0.0115(8) -0.0021(8) -0.0017(6) S1A 0.0517(9) 0.0420(8) 0.0424(9) -0.0196(7) 0.0008(6) -0.0049(6) S2A 0.0351(8) 0.0452(8) 0.0408(8) -0.0115(7) -0.0015(6) 0.0033(6) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag B3 C2 1.720(8) . ? B3 C1 1.763(8) . ? B3 B8 1.799(9) . ? B3 B9 1.799(9) . ? B3 B4 1.832(10) . ? B3 Ru1 2.105(6) . ? B4 C1 1.686(8) . ? B4 B9 1.768(10) . ? B4 B10 1.773(10) . ? B4 B5 1.783(11) . ? B4 H4 1.1000 . ? B5 C1 1.672(8) . ? B5 B10 1.777(10) . ? B5 B11 1.777(10) . ? B5 B6 1.789(9) . ? B5 H5 1.1000 . ? B6 C1 1.699(8) . ? B6 C2 1.729(8) . ? B6 B11 1.764(9) . ? B6 B7 1.776(9) . ? B6 H6 1.1000 . ? B7 C2 1.697(8) . ? B7 B8 1.762(9) . ? B7 B11 1.764(9) . ? B7 B12 1.777(10) . ? B7 H7 1.1000 . ? B8 C2 1.671(8) . ? B8 B12 1.753(9) . ? B8 B9 1.761(10) . ? B8 H8 1.1000 . ? B9 B12 1.795(9) . ? B9 B10 1.797(10) . ? B9 H9 1.1000 . ? B10 B12 1.753(10) . ? B10 B11 1.775(10) . ? B10 H10 1.1000 . ? B11 B12 1.790(10) . ? B11 H11 1.1000 . ? B12 H12 1.1000 . ? B3A C2A 1.738(8) . ? B3A C1A 1.740(8) . ? B3A B9A 1.781(10) . ? B3A B8A 1.782(10) . ? B3A B4A 1.808(10) . ? B3A H16 1.1000 . ? B4A C1A 1.683(8) . ? B4A B5A 1.784(10) . ? B4A B9A 1.792(9) . ? B4A B10A 1.795(10) . ? B4A H15 1.1000 . ? B5A C1A 1.685(8) . ? B5A B11A 1.757(9) . ? B5A B10A 1.797(9) . ? B5A B6A 1.818(9) . ? B5A H14 1.1000 . ? B6A C2A 1.722(8) . ? B6A C1A 1.756(8) . ? B6A B7A 1.797(8) . ? B6A B11A 1.804(8) . ? B6A Ru2 2.112(6) . ? B7A C2A 1.675(8) . ? B7A B12A 1.750(9) . ? B7A B11A 1.769(9) . ? B7A B8A 1.783(9) . ? B7A H18 1.1000 . ? B8A C2A 1.691(8) . ? B8A B9A 1.776(10) . ? B8A B12A 1.781(10) . ? B8A H17 1.1000 . ? B9A B12A 1.782(10) . ? B9A B10A 1.796(10) . ? B9A H21 1.1000 . ? B10A B12A 1.754(10) . ? B10A B11A 1.779(10) . ? B10A H20 1.1000 . ? B11A B12A 1.788(9) . ? B11A H19 1.1000 . ? B12A H22 1.1000 . ? C1 C2 1.708(7) . ? C1 S1 1.773(6) . ? C2 S2 1.761(5) . ? C3 C4 1.397(8) . ? C3 Ru1 2.147(6) . ? C3 H12C 0.9700 . ? C3 H12D 0.9700 . ? C4 C5 1.473(7) . ? C4 S1 1.814(6) . ? C4 Ru1 2.171(6) . ? C5 C6 1.359(7) . ? C5 S3 1.734(5) . ? C6 C6A 1.410(7) . ? C6 H20A 0.9300 . ? C7 C12 1.426(12) . ? C7 C8 1.443(10) . ? C7 C13 1.521(11) . ? C7 Ru1 2.229(7) . ? C8 C9 1.377(9) . ? C8 Ru1 2.265(6) . ? C8 H40A 0.9800 . ? C9 C10 1.379(9) . ? C9 Ru1 2.365(6) . ? C9 H29A 0.9800 . ? C10 C11 1.432(9) . ? C10 C14 1.510(10) . ? C10 Ru1 2.352(7) . ? C11 C12 1.356(11) . ? C11 Ru1 2.275(7) . ? C11 H42A 0.9800 . ? C12 Ru1 2.268(7) . ? C12 H31A 0.9800 . ? C13 H48A 0.9600 . ? C13 H48B 0.9600 . ? C13 H48C 0.9600 . ? C14 C16 1.493(11) . ? C14 C15 1.521(10) . ? C14 H46A 0.9800 . ? C15 H37A 0.9600 . ? C15 H37B 0.9600 . ? C15 H37C 0.9600 . ? C16 H12K 0.9600 . ? C16 H12L 0.9600 . ? C16 H12M 0.9600 . ? C17 Cl4 1.651(9) . ? C17 Cl3' 1.653(10) . ? C17 Cl3 1.763(11) . ? C17 H50A 0.9599 . ? C17 H50B 0.9600 . ? C18 Cl1' 1.566(9) . ? C18 Cl2 1.711(8) . ? C18 Cl1 2.034(12) . ? C18 H49A 0.9599 . ? C18 H49B 0.9600 . ? C1A C2A 1.730(7) . ? C1A S1A 1.761(5) . ? C2A S2A 1.767(6) . ? C3A C4A 1.407(7) . ? C3A Ru2 2.170(5) . ? C3A H12A 0.9700 . ? C3A H12B 0.9700 . ? C4A C5A 1.481(7) . ? C4A S1A 1.820(6) . ? C4A Ru2 2.158(5) . ? C5A C6A 1.339(7) . ? C5A S3 1.745(5) . ? C6A H13A 0.9300 . ? C7A C8A 1.387(8) . ? C7A C12A 1.425(8) . ? C7A C13A 1.503(8) . ? C7A Ru2 2.341(5) . ? C8A C9A 1.390(8) . ? C8A Ru2 2.355(6) . ? C8A H38A 0.9800 . ? C9A C10A 1.425(8) . ? C9A Ru2 2.258(6) . ? C9A H23A 0.9800 . ? C10A C11A 1.403(7) . ? C10A C14A 1.515(7) . ? C10A Ru2 2.270(5) . ? C11A C12A 1.393(7) . ? C11A Ru2 2.275(5) . ? C11A H22A 0.9800 . ? C12A Ru2 2.242(5) . ? C12A H4A 0.9800 . ? C13A H12E 0.9600 . ? C13A H12F 0.9600 . ? C13A H12G 0.9600 . ? C14A C16A 1.520(9) . ? C14A C15A 1.530(8) . ? C14A H33A 0.9800 . ? C15A H12H 0.9600 . ? C15A H12I 0.9600 . ? C15A H12J 0.9600 . ? C16A H47A 0.9600 . ? C16A H47B 0.9600 . ? C16A H47C 0.9600 . ? Ru1 S2 2.4203(17) . ? Ru2 S2A 2.4263(16) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C2 B3 C1 58.7(3) . . ? C2 B3 B8 56.6(3) . . ? C1 B3 B8 102.0(4) . . ? C2 B3 B9 102.4(4) . . ? C1 B3 B9 100.9(4) . . ? B8 B3 B9 58.6(4) . . ? C2 B3 B4 103.1(4) . . ? C1 B3 B4 55.9(3) . . ? B8 B3 B4 104.1(4) . . ? B9 B3 B4 58.3(4) . . ? C2 B3 Ru1 100.3(3) . . ? C1 B3 Ru1 111.8(4) . . ? B8 B3 Ru1 117.9(4) . . ? B9 B3 Ru1 146.6(4) . . ? B4 B3 Ru1 138.0(4) . . ? C1 B4 B9 105.3(5) . . ? C1 B4 B10 103.6(5) . . ? B9 B4 B10 61.0(4) . . ? C1 B4 B5 57.5(4) . . ? B9 B4 B5 109.2(5) . . ? B10 B4 B5 59.9(4) . . ? C1 B4 B3 60.0(3) . . ? B9 B4 B3 59.9(4) . . ? B10 B4 B3 108.7(5) . . ? B5 B4 B3 108.9(5) . . ? C1 B4 H4 125.2 . . ? B9 B4 H4 121.5 . . ? B10 B4 H4 122.5 . . ? B5 B4 H4 121.3 . . ? B3 B4 H4 120.6 . . ? C1 B5 B10 104.0(5) . . ? C1 B5 B11 104.4(5) . . ? B10 B5 B11 59.9(4) . . ? C1 B5 B4 58.3(4) . . ? B10 B5 B4 59.7(4) . . ? B11 B5 B4 107.7(5) . . ? C1 B5 B6 58.7(3) . . ? B10 B5 B6 106.8(5) . . ? B11 B5 B6 59.3(4) . . ? B4 B5 B6 107.2(5) . . ? C1 B5 H5 125.0 . . ? B10 B5 H5 122.9 . . ? B11 B5 H5 122.5 . . ? B4 B5 H5 121.8 . . ? B6 B5 H5 122.2 . . ? C1 B6 C2 59.8(3) . . ? C1 B6 B11 103.8(5) . . ? C2 B6 B11 104.2(5) . . ? C1 B6 B7 105.7(5) . . ? C2 B6 B7 57.9(3) . . ? B11 B6 B7 59.8(4) . . ? C1 B6 B5 57.2(4) . . ? C2 B6 B5 105.6(5) . . ? B11 B6 B5 60.0(4) . . ? B7 B6 B5 108.0(5) . . ? C1 B6 H6 124.1 . . ? C2 B6 H6 123.7 . . ? B11 B6 H6 123.7 . . ? B7 B6 H6 122.1 . . ? B5 B6 H6 122.3 . . ? C2 B7 B8 57.7(3) . . ? C2 B7 B11 105.6(5) . . ? B8 B7 B11 107.9(5) . . ? C2 B7 B6 59.6(3) . . ? B8 B7 B6 107.5(5) . . ? B11 B7 B6 59.8(4) . . ? C2 B7 B12 104.2(4) . . ? B8 B7 B12 59.4(4) . . ? B11 B7 B12 60.7(4) . . ? B6 B7 B12 108.0(5) . . ? C2 B7 H7 124.6 . . ? B8 B7 H7 122.3 . . ? B11 B7 H7 121.8 . . ? B6 B7 H7 121.4 . . ? B12 B7 H7 122.5 . . ? C2 B8 B12 106.4(5) . . ? C2 B8 B9 106.1(5) . . ? B12 B8 B9 61.4(4) . . ? C2 B8 B7 59.2(4) . . ? B12 B8 B7 60.7(4) . . ? B9 B8 B7 110.0(5) . . ? C2 B8 B3 59.3(3) . . ? B12 B8 B3 110.6(5) . . ? B9 B8 B3 60.7(4) . . ? B7 B8 B3 109.8(5) . . ? C2 B8 H8 124.2 . . ? B12 B8 H8 120.8 . . ? B9 B8 H8 121.2 . . ? B7 B8 H8 120.5 . . ? B3 B8 H8 120.2 . . ? B8 B9 B4 108.4(5) . . ? B8 B9 B12 59.0(4) . . ? B4 B9 B12 107.0(5) . . ? B8 B9 B10 105.7(5) . . ? B4 B9 B10 59.6(4) . . ? B12 B9 B10 58.4(4) . . ? B8 B9 B3 60.7(4) . . ? B4 B9 B3 61.8(4) . . ? B12 B9 B3 108.6(5) . . ? B10 B9 B3 109.0(5) . . ? B8 B9 H9 122.5 . . ? B4 B9 H9 121.3 . . ? B12 B9 H9 122.7 . . ? B10 B9 H9 122.9 . . ? B3 B9 H9 119.9 . . ? B12 B10 B4 108.6(5) . . ? B12 B10 B11 61.0(4) . . ? B4 B10 B11 108.3(5) . . ? B12 B10 B5 109.4(5) . . ? B4 B10 B5 60.3(4) . . ? B11 B10 B5 60.0(4) . . ? B12 B10 B9 60.7(4) . . ? B4 B10 B9 59.4(4) . . ? B11 B10 B9 108.9(5) . . ? B5 B10 B9 108.2(5) . . ? B12 B10 H10 120.6 . . ? B4 B10 H10 121.9 . . ? B11 B10 H10 121.2 . . ? B5 B10 H10 121.3 . . ? B9 B10 H10 121.6 . . ? B7 B11 B6 60.5(4) . . ? B7 B11 B10 107.4(5) . . ? B6 B11 B10 108.0(5) . . ? B7 B11 B5 109.1(5) . . ? B6 B11 B5 60.7(4) . . ? B10 B11 B5 60.0(4) . . ? B7 B11 B12 60.0(4) . . ? B6 B11 B12 108.0(5) . . ? B10 B11 B12 58.9(4) . . ? B5 B11 B12 107.7(5) . . ? B7 B11 H11 121.3 . . ? B6 B11 H11 121.3 . . ? B10 B11 H11 122.4 . . ? B5 B11 H11 121.1 . . ? B12 B11 H11 122.3 . . ? B10 B12 B8 108.0(5) . . ? B10 B12 B7 107.8(5) . . ? B8 B12 B7 59.9(4) . . ? B10 B12 B11 60.1(4) . . ? B8 B12 B11 107.2(5) . . ? B7 B12 B11 59.3(4) . . ? B10 B12 B9 60.8(4) . . ? B8 B12 B9 59.5(4) . . ? B7 B12 B9 107.8(5) . . ? B11 B12 B9 108.3(5) . . ? B10 B12 H12 121.3 . . ? B8 B12 H12 122.2 . . ? B7 B12 H12 122.1 . . ? B11 B12 H12 122.0 . . ? B9 B12 H12 121.4 . . ? C2A B3A C1A 59.7(3) . . ? C2A B3A B9A 103.4(5) . . ? C1A B3A B9A 103.5(5) . . ? C2A B3A B8A 57.4(3) . . ? C1A B3A B8A 105.6(5) . . ? B9A B3A B8A 59.8(4) . . ? C2A B3A B4A 104.3(5) . . ? C1A B3A B4A 56.6(3) . . ? B9A B3A B4A 59.9(4) . . ? B8A B3A B4A 107.6(5) . . ? C2A B3A H16 124.5 . . ? C1A B3A H16 124.3 . . ? B9A B3A H16 123.9 . . ? B8A B3A H16 122.2 . . ? B4A B3A H16 122.9 . . ? C1A B4A B5A 58.1(3) . . ? C1A B4A B9A 105.4(5) . . ? B5A B4A B9A 108.1(5) . . ? C1A B4A B10A 104.9(5) . . ? B5A B4A B10A 60.3(4) . . ? B9A B4A B10A 60.1(4) . . ? C1A B4A B3A 59.7(3) . . ? B5A B4A B3A 107.8(5) . . ? B9A B4A B3A 59.3(4) . . ? B10A B4A B3A 107.4(5) . . ? C1A B4A H15 124.3 . . ? B5A B4A H15 121.7 . . ? B9A B4A H15 122.3 . . ? B10A B4A H15 122.4 . . ? B3A B4A H15 121.7 . . ? C1A B5A B11A 106.2(4) . . ? C1A B5A B4A 57.9(4) . . ? B11A B5A B4A 108.5(5) . . ? C1A B5A B10A 104.7(5) . . ? B11A B5A B10A 60.1(4) . . ? B4A B5A B10A 60.2(4) . . ? C1A B5A B6A 60.0(3) . . ? B11A B5A B6A 60.6(3) . . ? B4A B5A B6A 108.7(5) . . ? B10A B5A B6A 108.6(4) . . ? C1A B5A H14 124.3 . . ? B11A B5A H14 121.7 . . ? B4A B5A H14 121.6 . . ? B10A B5A H14 122.4 . . ? B6A B5A H14 120.6 . . ? C2A B6A C1A 59.7(3) . . ? C2A B6A B7A 56.8(3) . . ? C1A B6A B7A 103.6(4) . . ? C2A B6A B11A 102.3(4) . . ? C1A B6A B11A 101.3(4) . . ? B7A B6A B11A 58.9(3) . . ? C2A B6A B5A 103.7(4) . . ? C1A B6A B5A 56.2(3) . . ? B7A B6A B5A 104.8(4) . . ? B11A B6A B5A 58.0(3) . . ? C2A B6A Ru2 100.8(3) . . ? C1A B6A Ru2 111.3(3) . . ? B7A B6A Ru2 117.8(4) . . ? B11A B6A Ru2 146.5(4) . . ? B5A B6A Ru2 137.4(4) . . ? C2A B7A B12A 105.4(5) . . ? C2A B7A B11A 105.7(4) . . ? B12A B7A B11A 61.1(4) . . ? C2A B7A B8A 58.5(4) . . ? B12A B7A B8A 60.5(4) . . ? B11A B7A B8A 109.5(5) . . ? C2A B7A B6A 59.3(3) . . ? B12A B7A B6A 110.1(5) . . ? B11A B7A B6A 60.8(3) . . ? B8A B7A B6A 109.2(5) . . ? C2A B7A H18 124.7 . . ? B12A B7A H18 121.3 . . ? B11A B7A H18 121.4 . . ? B8A B7A H18 121.0 . . ? B6A B7A H18 120.3 . . ? C2A B8A B9A 105.6(5) . . ? C2A B8A B12A 103.4(5) . . ? B9A B8A B12A 60.1(4) . . ? C2A B8A B3A 60.0(4) . . ? B9A B8A B3A 60.1(4) . . ? B12A B8A B3A 107.7(5) . . ? C2A B8A B7A 57.6(3) . . ? B9A B8A B7A 107.3(5) . . ? B12A B8A B7A 58.8(4) . . ? B3A B8A B7A 107.7(5) . . ? C2A B8A H17 124.7 . . ? B9A B8A H17 122.0 . . ? B12A B8A H17 123.2 . . ? B3A B8A H17 121.0 . . ? B7A B8A H17 122.5 . . ? B8A B9A B3A 60.1(4) . . ? B8A B9A B12A 60.0(4) . . ? B3A B9A B12A 107.7(5) . . ? B8A B9A B4A 108.5(5) . . ? B3A B9A B4A 60.8(4) . . ? B12A B9A B4A 106.8(5) . . ? B8A B9A B10A 107.7(5) . . ? B3A B9A B10A 108.6(5) . . ? B12A B9A B10A 58.7(4) . . ? B4A B9A B10A 60.1(4) . . ? B8A B9A H21 121.5 . . ? B3A B9A H21 121.2 . . ? B12A B9A H21 122.7 . . ? B4A B9A H21 121.6 . . ? B10A B9A H21 122.0 . . ? B12A B10A B11A 60.8(4) . . ? B12A B10A B4A 107.9(5) . . ? B11A B10A B4A 107.1(5) . . ? B12A B10A B9A 60.3(4) . . ? B11A B10A B9A 108.5(5) . . ? B4A B10A B9A 59.9(4) . . ? B12A B10A B5A 107.5(5) . . ? B11A B10A B5A 58.9(4) . . ? B4A B10A B5A 59.6(4) . . ? B9A B10A B5A 107.4(5) . . ? B12A B10A H20 121.3 . . ? B11A B10A H20 121.8 . . ? B4A B10A H20 122.2 . . ? B9A B10A H20 121.5 . . ? B5A B10A H20 122.6 . . ? B5A B11A B7A 108.7(5) . . ? B5A B11A B10A 61.1(4) . . ? B7A B11A B10A 107.0(5) . . ? B5A B11A B12A 107.8(5) . . ? B7A B11A B12A 58.9(4) . . ? B10A B11A B12A 58.9(4) . . ? B5A B11A B6A 61.4(3) . . ? B7A B11A B6A 60.4(3) . . ? B10A B11A B6A 110.1(5) . . ? B12A B11A B6A 108.0(5) . . ? B5A B11A H19 120.8 . . ? B7A B11A H19 122.3 . . ? B10A B11A H19 121.4 . . ? B12A B11A H19 122.8 . . ? B6A B11A H19 120.3 . . ? B7A B12A B10A 108.9(5) . . ? B7A B12A B8A 60.6(4) . . ? B10A B12A B8A 109.3(5) . . ? B7A B12A B9A 108.5(5) . . ? B10A B12A B9A 61.0(4) . . ? B8A B12A B9A 59.8(4) . . ? B7A B12A B11A 60.0(4) . . ? B10A B12A B11A 60.3(4) . . ? B8A B12A B11A 108.7(5) . . ? B9A B12A B11A 108.7(5) . . ? B7A B12A H22 121.3 . . ? B10A B12A H22 120.7 . . ? B8A B12A H22 121.2 . . ? B9A B12A H22 121.4 . . ? B11A B12A H22 121.5 . . ? B5 C1 B4 64.2(4) . . ? B5 C1 B6 64.1(4) . . ? B4 C1 B6 116.3(4) . . ? B5 C1 C2 112.0(4) . . ? B4 C1 C2 110.1(4) . . ? B6 C1 C2 61.0(3) . . ? B5 C1 B3 117.7(5) . . ? B4 C1 B3 64.1(4) . . ? B6 C1 B3 114.1(4) . . ? C2 C1 B3 59.4(3) . . ? B5 C1 S1 121.5(4) . . ? B4 C1 S1 124.7(4) . . ? B6 C1 S1 112.9(4) . . ? C2 C1 S1 114.8(3) . . ? B3 C1 S1 115.4(4) . . ? B8 C2 B7 63.1(4) . . ? B8 C2 C1 110.1(4) . . ? B7 C2 C1 108.9(4) . . ? B8 C2 B3 64.0(4) . . ? B7 C2 B3 116.9(4) . . ? C1 C2 B3 61.9(3) . . ? B8 C2 B6 114.1(4) . . ? B7 C2 B6 62.5(4) . . ? C1 C2 B6 59.2(3) . . ? B3 C2 B6 114.7(4) . . ? B8 C2 S2 118.2(4) . . ? B7 C2 S2 134.5(4) . . ? C1 C2 S2 111.8(3) . . ? B3 C2 S2 99.8(3) . . ? B6 C2 S2 125.9(4) . . ? C4 C3 Ru1 72.0(3) . . ? C4 C3 H12C 116.4 . . ? Ru1 C3 H12C 116.4 . . ? C4 C3 H12D 116.4 . . ? Ru1 C3 H12D 116.4 . . ? H12C C3 H12D 113.4 . . ? C3 C4 C5 122.4(5) . . ? C3 C4 S1 119.2(4) . . ? C5 C4 S1 109.7(4) . . ? C3 C4 Ru1 70.2(4) . . ? C5 C4 Ru1 114.9(4) . . ? S1 C4 Ru1 114.9(3) . . ? C6 C5 C4 130.3(5) . . ? C6 C5 S3 110.2(4) . . ? C4 C5 S3 119.4(4) . . ? C5 C6 C6A 113.7(5) . . ? C5 C6 H20A 123.1 . . ? C6A C6 H20A 123.1 . . ? C12 C7 C8 115.7(7) . . ? C12 C7 C13 123.6(8) . . ? C8 C7 C13 120.7(9) . . ? C12 C7 Ru1 73.0(4) . . ? C8 C7 Ru1 72.6(4) . . ? C13 C7 Ru1 125.1(6) . . ? C9 C8 C7 121.8(7) . . ? C9 C8 Ru1 76.7(4) . . ? C7 C8 Ru1 69.9(4) . . ? C9 C8 H40A 118.8 . . ? C7 C8 H40A 118.8 . . ? Ru1 C8 H40A 118.8 . . ? C8 C9 C10 121.7(7) . . ? C8 C9 Ru1 68.8(4) . . ? C10 C9 Ru1 72.5(4) . . ? C8 C9 H29A 118.1 . . ? C10 C9 H29A 118.1 . . ? Ru1 C9 H29A 118.1 . . ? C9 C10 C11 116.7(7) . . ? C9 C10 C14 122.1(6) . . ? C11 C10 C14 121.2(7) . . ? C9 C10 Ru1 73.5(4) . . ? C11 C10 Ru1 69.1(4) . . ? C14 C10 Ru1 129.8(5) . . ? C12 C11 C10 122.9(8) . . ? C12 C11 Ru1 72.3(5) . . ? C10 C11 Ru1 74.9(4) . . ? C12 C11 H42A 118.2 . . ? C10 C11 H42A 118.2 . . ? Ru1 C11 H42A 118.2 . . ? C11 C12 C7 120.7(7) . . ? C11 C12 Ru1 72.9(4) . . ? C7 C12 Ru1 70.0(4) . . ? C11 C12 H31A 119.0 . . ? C7 C12 H31A 119.0 . . ? Ru1 C12 H31A 119.0 . . ? C7 C13 H48A 109.5 . . ? C7 C13 H48B 109.5 . . ? H48A C13 H48B 109.5 . . ? C7 C13 H48C 109.5 . . ? H48A C13 H48C 109.5 . . ? H48B C13 H48C 109.5 . . ? C16 C14 C10 114.6(7) . . ? C16 C14 C15 111.9(8) . . ? C10 C14 C15 107.2(7) . . ? C16 C14 H46A 107.6 . . ? C10 C14 H46A 107.6 . . ? C15 C14 H46A 107.6 . . ? C14 C15 H37A 109.5 . . ? C14 C15 H37B 109.5 . . ? H37A C15 H37B 109.5 . . ? C14 C15 H37C 109.5 . . ? H37A C15 H37C 109.5 . . ? H37B C15 H37C 109.5 . . ? C14 C16 H12K 109.5 . . ? C14 C16 H12L 109.5 . . ? H12K C16 H12L 109.5 . . ? C14 C16 H12M 109.5 . . ? H12K C16 H12M 109.5 . . ? H12L C16 H12M 109.5 . . ? Cl4 C17 Cl3' 120.4(6) . . ? Cl4 C17 Cl3 113.8(7) . . ? Cl3' C17 Cl3 37.5(4) . . ? Cl4 C17 H50A 107.4 . . ? Cl3' C17 H50A 89.1 . . ? Cl3 C17 H50A 124.0 . . ? Cl4 C17 H50B 108.2 . . ? Cl3' C17 H50B 121.1 . . ? Cl3 C17 H50B 94.6 . . ? H50A C17 H50B 107.0 . . ? Cl1' C18 Cl2 126.1(6) . . ? Cl1' C18 Cl1 38.3(5) . . ? Cl2 C18 Cl1 95.4(6) . . ? Cl1' C18 H49A 110.5 . . ? Cl2 C18 H49A 110.5 . . ? Cl1 C18 H49A 108.5 . . ? Cl1' C18 H49B 89.3 . . ? Cl2 C18 H49B 108.9 . . ? Cl1 C18 H49B 123.9 . . ? H49A C18 H49B 108.7 . . ? B4A C1A B5A 64.0(4) . . ? B4A C1A C2A 110.3(4) . . ? B5A C1A C2A 109.2(4) . . ? B4A C1A B3A 63.7(4) . . ? B5A C1A B3A 115.8(5) . . ? C2A C1A B3A 60.1(3) . . ? B4A C1A B6A 116.6(4) . . ? B5A C1A B6A 63.7(3) . . ? C2A C1A B6A 59.2(3) . . ? B3A C1A B6A 113.1(4) . . ? B4A C1A S1A 122.2(4) . . ? B5A C1A S1A 125.4(4) . . ? C2A C1A S1A 115.5(4) . . ? B3A C1A S1A 112.9(4) . . ? B6A C1A S1A 116.3(3) . . ? B7A C2A B8A 64.0(4) . . ? B7A C2A B6A 63.9(3) . . ? B8A C2A B6A 117.5(4) . . ? B7A C2A C1A 110.2(4) . . ? B8A C2A C1A 110.1(4) . . ? B6A C2A C1A 61.2(3) . . ? B7A C2A B3A 115.0(5) . . ? B8A C2A B3A 62.6(4) . . ? B6A C2A B3A 114.9(4) . . ? C1A C2A B3A 60.2(3) . . ? B7A C2A S2A 117.9(4) . . ? B8A C2A S2A 134.6(4) . . ? B6A C2A S2A 99.4(3) . . ? C1A C2A S2A 110.5(3) . . ? B3A C2A S2A 125.5(4) . . ? C4A C3A Ru2 70.6(3) . . ? C4A C3A H12A 116.6 . . ? Ru2 C3A H12A 116.6 . . ? C4A C3A H12B 116.6 . . ? Ru2 C3A H12B 116.6 . . ? H12A C3A H12B 113.6 . . ? C3A C4A C5A 121.0(5) . . ? C3A C4A S1A 118.8(4) . . ? C5A C4A S1A 112.2(4) . . ? C3A C4A Ru2 71.5(3) . . ? C5A C4A Ru2 111.8(3) . . ? S1A C4A Ru2 115.0(2) . . ? C6A C5A C4A 129.2(5) . . ? C6A C5A S3 110.7(4) . . ? C4A C5A S3 119.8(4) . . ? C5A C6A C6 113.7(5) . . ? C5A C6A H13A 123.1 . . ? C6 C6A H13A 123.1 . . ? C8A C7A C12A 117.9(5) . . ? C8A C7A C13A 121.6(6) . . ? C12A C7A C13A 120.5(6) . . ? C8A C7A Ru2 73.4(3) . . ? C12A C7A Ru2 68.1(3) . . ? C13A C7A Ru2 129.8(4) . . ? C7A C8A C9A 120.0(6) . . ? C7A C8A Ru2 72.3(3) . . ? C9A C8A Ru2 68.7(3) . . ? C7A C8A H38A 119.2 . . ? C9A C8A H38A 119.2 . . ? Ru2 C8A H38A 119.2 . . ? C8A C9A C10A 122.7(5) . . ? C8A C9A Ru2 76.3(3) . . ? C10A C9A Ru2 72.1(3) . . ? C8A C9A H23A 118.5 . . ? C10A C9A H23A 118.5 . . ? Ru2 C9A H23A 118.5 . . ? C11A C10A C9A 116.9(5) . . ? C11A C10A C14A 123.0(5) . . ? C9A C10A C14A 119.9(5) . . ? C11A C10A Ru2 72.2(3) . . ? C9A C10A Ru2 71.2(3) . . ? C14A C10A Ru2 131.3(4) . . ? C12A C11A C10A 120.2(5) . . ? C12A C11A Ru2 70.8(3) . . ? C10A C11A Ru2 71.9(3) . . ? C12A C11A H22A 119.3 . . ? C10A C11A H22A 119.3 . . ? Ru2 C11A H22A 119.3 . . ? C11A C12A C7A 121.9(5) . . ? C11A C12A Ru2 73.3(3) . . ? C7A C12A Ru2 75.7(3) . . ? C11A C12A H4A 119.0 . . ? C7A C12A H4A 119.0 . . ? Ru2 C12A H4A 119.0 . . ? C7A C13A H12E 109.5 . . ? C7A C13A H12F 109.5 . . ? H12E C13A H12F 109.5 . . ? C7A C13A H12G 109.5 . . ? H12E C13A H12G 109.5 . . ? H12F C13A H12G 109.5 . . ? C10A C14A C16A 114.0(5) . . ? C10A C14A C15A 108.1(5) . . ? C16A C14A C15A 112.6(6) . . ? C10A C14A H33A 107.3 . . ? C16A C14A H33A 107.3 . . ? C15A C14A H33A 107.3 . . ? C14A C15A H12H 109.5 . . ? C14A C15A H12I 109.5 . . ? H12H C15A H12I 109.5 . . ? C14A C15A H12J 109.5 . . ? H12H C15A H12J 109.5 . . ? H12I C15A H12J 109.5 . . ? C14A C16A H47A 109.5 . . ? C14A C16A H47B 109.5 . . ? H47A C16A H47B 109.5 . . ? C14A C16A H47C 109.5 . . ? H47A C16A H47C 109.5 . . ? H47B C16A H47C 109.5 . . ? B3 Ru1 C3 81.4(2) . . ? B3 Ru1 C4 85.5(2) . . ? C3 Ru1 C4 37.8(2) . . ? B3 Ru1 C7 102.1(3) . . ? C3 Ru1 C7 92.3(3) . . ? C4 Ru1 C7 128.3(3) . . ? B3 Ru1 C8 135.5(2) . . ? C3 Ru1 C8 83.0(3) . . ? C4 Ru1 C8 106.1(3) . . ? C7 Ru1 C8 37.4(3) . . ? B3 Ru1 C12 92.7(3) . . ? C3 Ru1 C12 126.6(3) . . ? C4 Ru1 C12 164.3(3) . . ? C7 Ru1 C12 37.0(3) . . ? C8 Ru1 C12 64.8(3) . . ? B3 Ru1 C11 109.1(3) . . ? C3 Ru1 C11 156.2(3) . . ? C4 Ru1 C11 158.8(3) . . ? C7 Ru1 C11 64.9(3) . . ? C8 Ru1 C11 74.6(3) . . ? C12 Ru1 C11 34.7(3) . . ? B3 Ru1 C10 142.4(2) . . ? C3 Ru1 C10 136.0(2) . . ? C4 Ru1 C10 124.8(2) . . ? C7 Ru1 C10 77.4(3) . . ? C8 Ru1 C10 62.8(3) . . ? C12 Ru1 C10 64.0(3) . . ? C11 Ru1 C10 36.0(2) . . ? B3 Ru1 C9 166.1(2) . . ? C3 Ru1 C9 103.0(2) . . ? C4 Ru1 C9 106.1(2) . . ? C7 Ru1 C9 64.8(3) . . ? C8 Ru1 C9 34.5(2) . . ? C12 Ru1 C9 74.0(3) . . ? C11 Ru1 C9 62.1(3) . . ? C10 Ru1 C9 34.0(2) . . ? B3 Ru1 S2 71.75(17) . . ? C3 Ru1 S2 118.67(18) . . ? C4 Ru1 S2 85.12(15) . . ? C7 Ru1 S2 146.1(3) . . ? C8 Ru1 S2 150.1(2) . . ? C12 Ru1 S2 109.1(2) . . ? C11 Ru1 S2 85.2(2) . . ? C10 Ru1 S2 87.86(18) . . ? C9 Ru1 S2 116.09(18) . . ? B6A Ru2 C4A 86.4(2) . . ? B6A Ru2 C3A 83.7(2) . . ? C4A Ru2 C3A 37.93(19) . . ? B6A Ru2 C12A 104.1(2) . . ? C4A Ru2 C12A 164.8(2) . . ? C3A Ru2 C12A 152.5(2) . . ? B6A Ru2 C9A 143.3(2) . . ? C4A Ru2 C9A 102.9(2) . . ? C3A Ru2 C9A 82.8(2) . . ? C12A Ru2 C9A 75.4(2) . . ? B6A Ru2 C10A 108.9(2) . . ? C4A Ru2 C10A 122.5(2) . . ? C3A Ru2 C10A 87.5(2) . . ? C12A Ru2 C10A 65.0(2) . . ? C9A Ru2 C10A 36.69(19) . . ? B6A Ru2 C11A 93.4(2) . . ? C4A Ru2 C11A 156.4(2) . . ? C3A Ru2 C11A 118.6(2) . . ? C12A Ru2 C11A 35.93(19) . . ? C9A Ru2 C11A 64.2(2) . . ? C10A Ru2 C11A 35.96(19) . . ? B6A Ru2 C7A 135.3(2) . . ? C4A Ru2 C7A 129.4(2) . . ? C3A Ru2 C7A 140.8(2) . . ? C12A Ru2 C7A 36.2(2) . . ? C9A Ru2 C7A 63.0(2) . . ? C10A Ru2 C7A 76.5(2) . . ? C11A Ru2 C7A 64.5(2) . . ? B6A Ru2 C8A 167.0(2) . . ? C4A Ru2 C8A 106.6(2) . . ? C3A Ru2 C8A 106.5(2) . . ? C12A Ru2 C8A 63.2(2) . . ? C9A Ru2 C8A 35.0(2) . . ? C10A Ru2 C8A 64.5(2) . . ? C11A Ru2 C8A 74.8(2) . . ? C7A Ru2 C8A 34.4(2) . . ? B6A Ru2 S2A 71.40(17) . . ? C4A Ru2 S2A 84.43(15) . . ? C3A Ru2 S2A 118.81(15) . . ? C12A Ru2 S2A 88.50(15) . . ? C9A Ru2 S2A 144.02(15) . . ? C10A Ru2 S2A 153.04(14) . . ? C11A Ru2 S2A 117.86(15) . . ? C7A Ru2 S2A 84.91(15) . . ? C8A Ru2 S2A 109.04(16) . . ? C1 S1 C4 101.5(3) . . ? C2 S2 Ru1 88.14(18) . . ? C5 S3 C5A 91.7(3) . . ? C1A S1A C4A 101.8(2) . . ? C2A S2A Ru2 88.46(18) . . ? _diffrn_measured_fraction_theta_max 0.986 _diffrn_reflns_theta_full 25.02 _diffrn_measured_fraction_theta_full 0.986 _refine_diff_density_max 0.862 _refine_diff_density_min -1.132 _refine_diff_density_rms 0.092 #===END