#Supplementary Material (ESI) for Dalton Transactions #This journal is (c) The Royal Society of Chemistry 2001 data_global _journal_coden_Cambridge 186 _publ_requested_journal 'Dalton Transactions' loop_ _publ_author_name 'Frederic Cherioux' 'Aline Maisse-Francois' 'Antonia Neels' 'Helen Stoeckli-Evans' 'Georg Suss-Fink' _publ_contact_author_name 'Prof G Suss-Fink' _publ_contact_author_address ; Prof G Suss-Fink Institut de Chimie de Neuchatel Universite de Neuchatel Case Postale 2 CH-2007 Neuchatel SWITZERLAND ; _publ_contact_author_email 'GEORG.SUESS-FINK@UNINE.CH' data_compound3 _database_code_CSD 161653 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C25 H31 Cl O3 Ru4' _chemical_formula_weight 819.23 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' 'Cl' 'Cl' 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Ru' 'Ru' -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'C m c a' 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' 'x+1/2, y+1/2, z' '-x+1/2, -y+1, z+1/2' 'x+1/2, -y+1/2, -z' '-x+1/2, y+1, -z+1/2' '-x, -y, -z' 'x, y-1/2, -z-1/2' '-x, y, z' 'x, -y-1/2, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, y, -z-1/2' '-x+1/2, y+1/2, z' 'x+1/2, -y, z-1/2' _cell_length_a 16.5828(12) _cell_length_b 9.5349(9) _cell_length_c 31.467(3) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 4975.4(8) _cell_formula_units_Z 8 _cell_measurement_temperature 153(2) _cell_measurement_reflns_used 8000 _cell_measurement_theta_min 2.55 _cell_measurement_theta_max 22.36 _exptl_crystal_description rod _exptl_crystal_colour purple _exptl_crystal_size_max 0.60 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas none _exptl_crystal_density_diffrn 2.187 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3184 _exptl_absorpt_coefficient_mu 2.515 _exptl_absorpt_correction_type empirical_DIFABS _exptl_absorpt_correction_T_min 0.237 _exptl_absorpt_correction_T_max 0.698 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 153(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 'STOE Image Plate Diffraction System' _diffrn_measurement_method 'phi oscillation' _diffrn_detector_area_resol_mean 0.81\%A _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% 0 _diffrn_reflns_number 12246 _diffrn_reflns_av_R_equivalents 0.1208 _diffrn_reflns_av_sigmaI/netI 0.0510 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_l_min -33 _diffrn_reflns_limit_l_max 32 _diffrn_reflns_theta_min 2.55 _diffrn_reflns_theta_max 22.36 _reflns_number_total 1647 _reflns_number_gt 1477 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'EXPOSE (Stoe & Cie GmbH, Darmstadt, 1997)' _computing_cell_refinement 'CELL (Stoe & Cie GmbH, Darmstadt, 1997)' _computing_data_reduction 'INTEGRATE (Stoe & Cie GmbH, Darmstadt,1997)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'PLATON/PLUTON (Spek, 1990)' _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' _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^)+(0.0613P)^2^+22.7825P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 1647 _refine_ls_number_parameters 167 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0439 _refine_ls_R_factor_gt 0.0397 _refine_ls_wR_factor_ref 0.0990 _refine_ls_wR_factor_gt 0.0951 _refine_ls_goodness_of_fit_ref 1.045 _refine_ls_restrained_S_all 1.045 _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 0.08318(3) 0.32368(5) 0.166019(14) 0.0154(2) Uani 1 1 d . . . Ru2 Ru 0.0000 0.08439(7) 0.141911(19) 0.0170(3) Uani 1 2 d S . . H1RU H -0.063(4) 0.213(7) 0.124(2) 0.026(16) Uiso 1 1 d . . . Ru3 Ru 0.0000 0.32087(7) 0.09107(2) 0.0174(3) Uani 1 2 d S . . H2RU H -0.030(6) 0.415(12) 0.131(3) 0.02(4) Uiso 0.50 1 d P . . O21 O 0.0000 0.1611(6) 0.23584(17) 0.0232(14) Uani 1 2 d S . . C21 C 0.0000 0.1999(9) 0.1987(3) 0.023(2) Uani 1 2 d S . . C1 C 0.2142(4) 0.3147(7) 0.1539(2) 0.0280(16) Uani 1 1 d . . . H1 H 0.2424 0.2592 0.1337 0.034 Uiso 1 1 calc R . . C2 C 0.1889(4) 0.4503(8) 0.1434(2) 0.0306(16) Uani 1 1 d . . . H2 H 0.2023 0.4896 0.1165 0.037 Uiso 1 1 calc R . . C3 C 0.1428(4) 0.5289(8) 0.1734(3) 0.045(2) Uani 1 1 d . . . H3 H 0.1222 0.6187 0.1660 0.054 Uiso 1 1 calc R . . C4 C 0.1280(4) 0.4715(9) 0.2144(2) 0.040(2) Uani 1 1 d . . . H4 H 0.0976 0.5231 0.2347 0.049 Uiso 1 1 calc R . . C5 C 0.1576(4) 0.3413(8) 0.2246(2) 0.0327(17) Uani 1 1 d . . . H5 H 0.1506 0.3060 0.2526 0.039 Uiso 1 1 calc R . . C6 C 0.1974(3) 0.2609(8) 0.19462(19) 0.0270(15) Uani 1 1 d . . . H6 H 0.2136 0.1682 0.2016 0.032 Uiso 1 1 calc R . . C7 C 0.0000 -0.1143(10) 0.1798(3) 0.030(2) Uani 1 2 d S . . H7 H 0.0000 -0.1290 0.2097 0.036 Uiso 1 2 calc SR . . C8 C -0.0733(4) -0.1032(7) 0.1571(2) 0.0312(16) Uani 1 1 d . . . H8 H -0.1230 -0.1075 0.1721 0.037 Uiso 1 1 calc R . . C9 C -0.0736(5) -0.0857(7) 0.1126(3) 0.0404(19) Uani 1 1 d . . . H9 H -0.1230 -0.0753 0.0976 0.049 Uiso 1 1 calc R . . C10 C 0.0000 -0.0840(12) 0.0909(3) 0.053(3) Uani 1 2 d S . . H10 H 0.0000 -0.0817 0.0607 0.063 Uiso 1 2 calc SR . . C11 C -0.0426(4) 0.2604(8) 0.02729(19) 0.0345(17) Uani 1 1 d . . . H11 H -0.0716 0.1796 0.0184 0.041 Uiso 1 1 calc R . . C12 C -0.0837(4) 0.3811(9) 0.0406(2) 0.0349(19) Uani 1 1 d . . . H12 H -0.1410 0.3815 0.0407 0.042 Uiso 1 1 calc R . . C13 C -0.0414(4) 0.5018(8) 0.0536(2) 0.0319(16) Uani 1 1 d . . . H13 H -0.0701 0.5830 0.0624 0.038 Uiso 1 1 calc R . . Cl1 Cl 0.30493(16) 0.5000 0.0000 0.0636(9) Uani 1 2 d S . . O1W O 0.2894(3) 0.2161(7) 0.05977(16) 0.0548(15) Uani 1 1 d . . . H1WA H 0.2676 0.1684 0.0423 0.082 Uiso 1 1 d . . . H1WB H 0.2995 0.3035 0.0468 0.082 Uiso 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 0.0074(4) 0.0183(4) 0.0205(4) -0.00101(19) -0.00084(17) -0.00020(19) Ru2 0.0133(4) 0.0172(5) 0.0205(4) -0.0008(3) 0.000 0.000 Ru3 0.0109(4) 0.0231(5) 0.0183(4) 0.0027(3) 0.000 0.000 O21 0.020(3) 0.032(4) 0.017(3) 0.006(2) 0.000 0.000 C21 0.016(4) 0.024(5) 0.028(5) 0.000(4) 0.000 0.000 C1 0.008(3) 0.041(5) 0.035(4) -0.007(3) 0.000(3) -0.006(3) C2 0.011(3) 0.046(5) 0.035(4) 0.006(3) -0.003(3) -0.013(3) C3 0.017(4) 0.019(4) 0.099(7) 0.008(4) -0.022(4) -0.011(3) C4 0.011(3) 0.051(5) 0.059(5) -0.034(4) 0.004(3) -0.008(3) C5 0.016(3) 0.058(5) 0.025(3) -0.004(3) -0.004(3) -0.005(3) C6 0.016(3) 0.032(4) 0.033(3) 0.001(3) -0.011(3) 0.003(3) C7 0.036(6) 0.017(5) 0.035(5) 0.009(4) 0.000 0.000 C8 0.029(4) 0.013(4) 0.052(4) 0.002(3) -0.003(3) -0.010(3) C9 0.047(4) 0.022(4) 0.053(5) -0.009(3) -0.021(4) -0.006(3) C10 0.099(10) 0.027(7) 0.032(6) -0.008(5) 0.000 0.000 C11 0.037(3) 0.048(5) 0.018(3) 0.004(3) -0.005(3) -0.004(4) C12 0.021(4) 0.060(6) 0.025(3) 0.017(4) 0.001(3) 0.002(4) C13 0.034(3) 0.038(4) 0.023(3) 0.010(3) 0.000(3) 0.007(3) Cl1 0.0332(14) 0.0346(17) 0.123(3) -0.0215(17) 0.000 0.000 O1W 0.045(3) 0.082(4) 0.037(3) -0.015(3) -0.005(2) 0.003(3) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ru1 C21 2.087(7) . ? Ru1 C6 2.180(6) . ? Ru1 C4 2.204(6) . ? Ru1 C3 2.205(7) . ? Ru1 C1 2.207(6) . ? Ru1 C5 2.225(6) . ? Ru1 C2 2.245(6) . ? Ru1 Ru3 2.7323(7) . ? Ru1 Ru1 2.7588(9) 11 ? Ru1 Ru2 2.7720(8) . ? Ru2 C21 2.099(9) . ? Ru2 C8 2.215(7) 11 ? Ru2 C8 2.215(7) . ? Ru2 C9 2.230(7) . ? Ru2 C9 2.230(7) 11 ? Ru2 C7 2.239(9) . ? Ru2 C10 2.270(11) . ? Ru2 Ru3 2.7646(9) . ? Ru2 Ru1 2.7720(8) 11 ? Ru2 H1RU 1.70(6) . ? Ru3 C12 2.187(6) 11 ? Ru3 C12 2.187(6) . ? Ru3 C13 2.199(7) 11 ? Ru3 C13 2.199(7) . ? Ru3 C11 2.205(6) 11 ? Ru3 C11 2.205(6) . ? Ru3 Ru1 2.7323(7) 11 ? Ru3 H1RU 1.79(6) . ? Ru3 H2RU 1.63(11) . ? O21 C21 1.226(10) . ? C21 Ru1 2.087(7) 11 ? C1 C2 1.399(10) . ? C1 C6 1.408(9) . ? C2 C3 1.429(11) . ? C3 C4 1.424(11) . ? C4 C5 1.373(11) . ? C5 C6 1.384(10) . ? C7 C8 1.413(9) 11 ? C7 C8 1.413(9) . ? C8 C9 1.410(12) . ? C9 C10 1.399(10) . ? C10 C9 1.399(10) 11 ? C11 C12 1.401(11) . ? C11 C11 1.413(13) 11 ? C12 C13 1.410(11) . ? C13 C13 1.373(13) 11 ? O1W H1WA 0.8000 . ? O1W H1WB 0.9430 . ? 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 C21 Ru1 C6 102.4(2) . . ? C21 Ru1 C4 104.1(3) . . ? C6 Ru1 C4 66.3(3) . . ? C21 Ru1 C3 138.3(3) . . ? C6 Ru1 C3 79.1(3) . . ? C4 Ru1 C3 37.7(3) . . ? C21 Ru1 C1 135.5(3) . . ? C6 Ru1 C1 37.4(2) . . ? C4 Ru1 C1 79.2(2) . . ? C3 Ru1 C1 67.1(3) . . ? C21 Ru1 C5 90.0(3) . . ? C6 Ru1 C5 36.6(2) . . ? C4 Ru1 C5 36.1(3) . . ? C3 Ru1 C5 66.3(3) . . ? C1 Ru1 C5 66.5(2) . . ? C21 Ru1 C2 167.7(2) . . ? C6 Ru1 C2 66.4(3) . . ? C4 Ru1 C2 67.2(3) . . ? C3 Ru1 C2 37.4(3) . . ? C1 Ru1 C2 36.6(3) . . ? C5 Ru1 C2 77.9(2) . . ? C21 Ru1 Ru3 94.9(2) . . ? C6 Ru1 Ru3 142.38(17) . . ? C4 Ru1 Ru3 140.6(2) . . ? C3 Ru1 Ru3 109.0(2) . . ? C1 Ru1 Ru3 110.32(18) . . ? C5 Ru1 Ru3 174.90(19) . . ? C2 Ru1 Ru3 97.21(16) . . ? C21 Ru1 Ru1 48.62(16) . 11 ? C6 Ru1 Ru1 150.29(17) . 11 ? C4 Ru1 Ru1 109.69(16) . 11 ? C3 Ru1 Ru1 116.64(18) . 11 ? C1 Ru1 Ru1 169.79(18) . 11 ? C5 Ru1 Ru1 123.66(16) . 11 ? C2 Ru1 Ru1 141.36(18) . 11 ? Ru3 Ru1 Ru1 59.678(11) . 11 ? C21 Ru1 Ru2 48.7(2) . . ? C6 Ru1 Ru2 108.62(19) . . ? C4 Ru1 Ru2 152.0(2) . . ? C3 Ru1 Ru2 169.3(2) . . ? C1 Ru1 Ru2 114.23(18) . . ? C5 Ru1 Ru2 124.4(2) . . ? C2 Ru1 Ru2 138.09(18) . . ? Ru3 Ru1 Ru2 60.30(2) . . ? Ru1 Ru1 Ru2 60.157(12) 11 . ? C21 Ru2 C8 103.9(3) . 11 ? C21 Ru2 C8 103.9(3) . . ? C8 Ru2 C8 66.6(4) 11 . ? C21 Ru2 C9 137.2(3) . . ? C8 Ru2 C9 78.6(3) 11 . ? C8 Ru2 C9 37.0(3) . . ? C21 Ru2 C9 137.2(3) . 11 ? C8 Ru2 C9 37.0(3) 11 11 ? C8 Ru2 C9 78.6(3) . 11 ? C9 Ru2 C9 66.4(4) . 11 ? C21 Ru2 C7 89.5(3) . . ? C8 Ru2 C7 37.0(2) 11 . ? C8 Ru2 C7 37.0(2) . . ? C9 Ru2 C7 66.7(3) . . ? C9 Ru2 C7 66.7(3) 11 . ? C21 Ru2 C10 166.6(4) . . ? C8 Ru2 C10 65.3(3) 11 . ? C8 Ru2 C10 65.3(3) . . ? C9 Ru2 C10 36.2(2) . . ? C9 Ru2 C10 36.2(2) 11 . ? C7 Ru2 C10 77.2(4) . . ? C21 Ru2 Ru3 93.7(2) . . ? C8 Ru2 Ru3 141.60(18) 11 . ? C8 Ru2 Ru3 141.60(18) . . ? C9 Ru2 Ru3 110.7(2) . . ? C9 Ru2 Ru3 110.7(2) 11 . ? C7 Ru2 Ru3 176.8(3) . . ? C10 Ru2 Ru3 99.7(3) . . ? C21 Ru2 Ru1 48.33(18) . . ? C8 Ru2 Ru1 109.4(2) 11 . ? C8 Ru2 Ru1 151.5(2) . . ? C9 Ru2 Ru1 169.9(2) . . ? C9 Ru2 Ru1 116.1(2) 11 . ? C7 Ru2 Ru1 123.4(2) . . ? C10 Ru2 Ru1 140.87(18) . . ? Ru3 Ru2 Ru1 59.14(2) . . ? C21 Ru2 Ru1 48.33(18) . 11 ? C8 Ru2 Ru1 151.5(2) 11 11 ? C8 Ru2 Ru1 109.4(2) . 11 ? C9 Ru2 Ru1 116.1(2) . 11 ? C9 Ru2 Ru1 169.9(2) 11 11 ? C7 Ru2 Ru1 123.4(2) . 11 ? C10 Ru2 Ru1 140.87(18) . 11 ? Ru3 Ru2 Ru1 59.14(2) . 11 ? Ru1 Ru2 Ru1 59.69(2) . 11 ? C21 Ru2 H1RU 85(2) . . ? C8 Ru2 H1RU 171(2) 11 . ? C8 Ru2 H1RU 109(2) . . ? C9 Ru2 H1RU 93(2) . . ? C9 Ru2 H1RU 136(2) 11 . ? C7 Ru2 H1RU 142(2) . . ? C10 Ru2 H1RU 106(2) . . ? Ru3 Ru2 H1RU 39(2) . . ? Ru1 Ru2 H1RU 79(2) . . ? Ru1 Ru2 H1RU 37(2) 11 . ? C12 Ru3 C12 78.8(3) 11 . ? C12 Ru3 C13 37.5(3) 11 11 ? C12 Ru3 C13 66.6(3) . 11 ? C12 Ru3 C13 66.6(3) 11 . ? C12 Ru3 C13 37.5(3) . . ? C13 Ru3 C13 36.4(3) 11 . ? C12 Ru3 C11 37.2(3) 11 11 ? C12 Ru3 C11 67.1(3) . 11 ? C13 Ru3 C11 67.5(3) 11 11 ? C13 Ru3 C11 79.5(3) . 11 ? C12 Ru3 C11 67.1(3) 11 . ? C12 Ru3 C11 37.2(3) . . ? C13 Ru3 C11 79.5(3) 11 . ? C13 Ru3 C11 67.5(3) . . ? C11 Ru3 C11 37.4(4) 11 . ? C12 Ru3 Ru1 107.73(17) 11 . ? C12 Ru3 Ru1 160.9(2) . . ? C13 Ru3 Ru1 107.29(17) 11 . ? C13 Ru3 Ru1 127.76(19) . . ? C11 Ru3 Ru1 128.80(17) 11 . ? C11 Ru3 Ru1 161.8(2) . . ? C12 Ru3 Ru1 160.9(2) 11 11 ? C12 Ru3 Ru1 107.73(17) . 11 ? C13 Ru3 Ru1 127.76(19) 11 11 ? C13 Ru3 Ru1 107.29(17) . 11 ? C11 Ru3 Ru1 161.8(2) 11 11 ? C11 Ru3 Ru1 128.80(17) . 11 ? Ru1 Ru3 Ru1 60.64(2) . 11 ? C12 Ru3 Ru2 129.4(2) 11 . ? C12 Ru3 Ru2 129.4(2) . . ? C13 Ru3 Ru2 161.79(17) 11 . ? C13 Ru3 Ru2 161.79(17) . . ? C11 Ru3 Ru2 108.3(2) 11 . ? C11 Ru3 Ru2 108.3(2) . . ? Ru1 Ru3 Ru2 60.565(19) . . ? Ru1 Ru3 Ru2 60.565(19) 11 . ? C12 Ru3 H1RU 160(2) 11 . ? C12 Ru3 H1RU 102(2) . . ? C13 Ru3 H1RU 160(2) 11 . ? C13 Ru3 H1RU 125(2) . . ? C11 Ru3 H1RU 124(2) 11 . ? C11 Ru3 H1RU 101(2) . . ? Ru1 Ru3 H1RU 79(2) . . ? Ru1 Ru3 H1RU 39(2) 11 . ? Ru2 Ru3 H1RU 37(2) . . ? C12 Ru3 H2RU 128(4) 11 . ? C12 Ru3 H2RU 103(4) . . ? C13 Ru3 H2RU 94(4) 11 . ? C13 Ru3 H2RU 84(4) . . ? C11 Ru3 H2RU 162(4) 11 . ? C11 Ru3 H2RU 139(4) . . ? Ru1 Ru3 H2RU 58(4) . . ? Ru1 Ru3 H2RU 34(4) 11 . ? Ru2 Ru3 H2RU 90(4) . . ? H1RU Ru3 H2RU 72(4) . . ? O21 C21 Ru1 129.9(4) . . ? O21 C21 Ru1 129.9(4) . 11 ? Ru1 C21 Ru1 82.8(3) . 11 ? O21 C21 Ru2 130.8(7) . . ? Ru1 C21 Ru2 82.9(3) . . ? Ru1 C21 Ru2 82.9(3) 11 . ? C2 C1 C6 119.5(6) . . ? C2 C1 Ru1 73.2(4) . . ? C6 C1 Ru1 70.3(3) . . ? C2 C1 H1 120.2 . . ? C6 C1 H1 120.2 . . ? Ru1 C1 H1 128.5 . . ? C1 C2 C3 119.3(6) . . ? C1 C2 Ru1 70.2(4) . . ? C3 C2 Ru1 69.7(4) . . ? C1 C2 H2 120.4 . . ? C3 C2 H2 120.4 . . ? Ru1 C2 H2 132.6 . . ? C4 C3 C2 119.3(6) . . ? C4 C3 Ru1 71.1(4) . . ? C2 C3 Ru1 72.8(4) . . ? C4 C3 H3 120.3 . . ? C2 C3 H3 120.3 . . ? Ru1 C3 H3 127.8 . . ? C5 C4 C3 119.9(6) . . ? C5 C4 Ru1 72.8(4) . . ? C3 C4 Ru1 71.2(4) . . ? C5 C4 H4 120.0 . . ? C3 C4 H4 120.0 . . ? Ru1 C4 H4 128.1 . . ? C4 C5 C6 120.7(7) . . ? C4 C5 Ru1 71.1(4) . . ? C6 C5 Ru1 69.9(3) . . ? C4 C5 H5 119.6 . . ? C6 C5 H5 119.6 . . ? Ru1 C5 H5 132.4 . . ? C5 C6 C1 121.0(7) . . ? C5 C6 Ru1 73.5(4) . . ? C1 C6 Ru1 72.3(3) . . ? C5 C6 H6 119.5 . . ? C1 C6 H6 119.5 . . ? Ru1 C6 H6 126.7 . . ? C8 C7 C8 118.6(9) 11 . ? C8 C7 Ru2 70.6(4) 11 . ? C8 C7 Ru2 70.6(4) . . ? C8 C7 H7 120.7 11 . ? C8 C7 H7 120.7 . . ? Ru2 C7 H7 130.6 . . ? C9 C8 C7 120.9(7) . . ? C9 C8 Ru2 72.1(4) . . ? C7 C8 Ru2 72.4(4) . . ? C9 C8 H8 119.5 . . ? C7 C8 H8 119.5 . . ? Ru2 C8 H8 128.2 . . ? C10 C9 C8 118.8(7) . . ? C10 C9 Ru2 73.5(5) . . ? C8 C9 Ru2 70.9(4) . . ? C10 C9 H9 120.6 . . ? C8 C9 H9 120.6 . . ? Ru2 C9 H9 126.9 . . ? C9 C10 C9 121.6(10) 11 . ? C9 C10 Ru2 70.3(5) 11 . ? C9 C10 Ru2 70.3(5) . . ? C9 C10 H10 119.2 11 . ? C9 C10 H10 119.2 . . ? Ru2 C10 H10 133.6 . . ? C12 C11 C11 119.1(4) . 11 ? C12 C11 Ru3 70.7(4) . . ? C11 C11 Ru3 71.31(17) 11 . ? C12 C11 H11 120.5 . . ? C11 C11 H11 120.5 11 . ? Ru3 C11 H11 129.9 . . ? C11 C12 C13 121.1(6) . . ? C11 C12 Ru3 72.1(4) . . ? C13 C12 Ru3 71.7(4) . . ? C11 C12 H12 119.5 . . ? C13 C12 H12 119.5 . . ? Ru3 C12 H12 129.1 . . ? C13 C13 C12 119.8(4) 11 . ? C13 C13 Ru3 71.81(17) 11 . ? C12 C13 Ru3 70.8(4) . . ? C13 C13 H13 120.1 11 . ? C12 C13 H13 120.1 . . ? Ru3 C13 H13 129.8 . . ? H1WA O1W H1WB 106.6 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C6 Ru1 Ru2 C21 90.4(3) . . . . ? C4 Ru1 Ru2 C21 16.1(5) . . . . ? C3 Ru1 Ru2 C21 -134.7(11) . . . . ? C1 Ru1 Ru2 C21 130.3(3) . . . . ? C5 Ru1 Ru2 C21 53.1(3) . . . . ? C2 Ru1 Ru2 C21 165.6(3) . . . . ? Ru3 Ru1 Ru2 C21 -129.2(2) . . . . ? Ru1 Ru1 Ru2 C21 -59.3(2) 11 . . . ? C21 Ru1 Ru2 C8 -91.5(3) . . . 11 ? C6 Ru1 Ru2 C8 -1.1(3) . . . 11 ? C4 Ru1 Ru2 C8 -75.4(5) . . . 11 ? C3 Ru1 Ru2 C8 133.7(11) . . . 11 ? C1 Ru1 Ru2 C8 38.8(3) . . . 11 ? C5 Ru1 Ru2 C8 -38.4(3) . . . 11 ? C2 Ru1 Ru2 C8 74.0(3) . . . 11 ? Ru3 Ru1 Ru2 C8 139.2(2) . . . 11 ? Ru1 Ru1 Ru2 C8 -150.8(2) 11 . . 11 ? C21 Ru1 Ru2 C8 -15.1(4) . . . . ? C6 Ru1 Ru2 C8 75.3(4) . . . . ? C4 Ru1 Ru2 C8 1.0(6) . . . . ? C3 Ru1 Ru2 C8 -149.8(12) . . . . ? C1 Ru1 Ru2 C8 115.2(4) . . . . ? C5 Ru1 Ru2 C8 38.1(4) . . . . ? C2 Ru1 Ru2 C8 150.5(5) . . . . ? Ru3 Ru1 Ru2 C8 -144.3(4) . . . . ? Ru1 Ru1 Ru2 C8 -74.4(4) 11 . . . ? C21 Ru1 Ru2 C9 127.1(12) . . . . ? C6 Ru1 Ru2 C9 -142.5(12) . . . . ? C4 Ru1 Ru2 C9 143.2(13) . . . . ? C3 Ru1 Ru2 C9 -7.7(17) . . . . ? C1 Ru1 Ru2 C9 -102.7(12) . . . . ? C5 Ru1 Ru2 C9 -179.8(12) . . . . ? C2 Ru1 Ru2 C9 -67.4(12) . . . . ? Ru3 Ru1 Ru2 C9 -2.2(12) . . . . ? Ru1 Ru1 Ru2 C9 67.8(12) 11 . . . ? C21 Ru1 Ru2 C9 -131.1(3) . . . 11 ? C6 Ru1 Ru2 C9 -40.8(3) . . . 11 ? C4 Ru1 Ru2 C9 -115.0(5) . . . 11 ? C3 Ru1 Ru2 C9 94.1(11) . . . 11 ? C1 Ru1 Ru2 C9 -0.9(3) . . . 11 ? C5 Ru1 Ru2 C9 -78.0(3) . . . 11 ? C2 Ru1 Ru2 C9 34.4(4) . . . 11 ? Ru3 Ru1 Ru2 C9 99.6(2) . . . 11 ? Ru1 Ru1 Ru2 C9 169.6(2) 11 . . 11 ? C21 Ru1 Ru2 C7 -53.0(3) . . . . ? C6 Ru1 Ru2 C7 37.4(2) . . . . ? C4 Ru1 Ru2 C7 -36.8(4) . . . . ? C3 Ru1 Ru2 C7 172.3(11) . . . . ? C1 Ru1 Ru2 C7 77.3(3) . . . . ? C5 Ru1 Ru2 C7 0.2(3) . . . . ? C2 Ru1 Ru2 C7 112.6(3) . . . . ? Ru3 Ru1 Ru2 C7 177.79(18) . . . . ? Ru1 Ru1 Ru2 C7 -112.25(18) 11 . . . ? C21 Ru1 Ru2 C10 -165.9(4) . . . . ? C6 Ru1 Ru2 C10 -75.5(4) . . . . ? C4 Ru1 Ru2 C10 -149.7(5) . . . . ? C3 Ru1 Ru2 C10 59.4(12) . . . . ? C1 Ru1 Ru2 C10 -35.6(4) . . . . ? C5 Ru1 Ru2 C10 -112.7(4) . . . . ? C2 Ru1 Ru2 C10 -0.3(4) . . . . ? Ru3 Ru1 Ru2 C10 64.9(4) . . . . ? Ru1 Ru1 Ru2 C10 134.8(4) 11 . . . ? C21 Ru1 Ru2 Ru3 129.2(2) . . . . ? C6 Ru1 Ru2 Ru3 -140.36(17) . . . . ? C4 Ru1 Ru2 Ru3 145.4(4) . . . . ? C3 Ru1 Ru2 Ru3 -5.5(11) . . . . ? C1 Ru1 Ru2 Ru3 -100.5(2) . . . . ? C5 Ru1 Ru2 Ru3 -177.6(2) . . . . ? C2 Ru1 Ru2 Ru3 -65.2(3) . . . . ? Ru1 Ru1 Ru2 Ru3 69.952(14) 11 . . . ? C21 Ru1 Ru2 Ru1 59.3(2) . . . 11 ? C6 Ru1 Ru2 Ru1 149.69(17) . . . 11 ? C4 Ru1 Ru2 Ru1 75.4(4) . . . 11 ? C3 Ru1 Ru2 Ru1 -75.4(11) . . . 11 ? C1 Ru1 Ru2 Ru1 -170.4(2) . . . 11 ? C5 Ru1 Ru2 Ru1 112.4(2) . . . 11 ? C2 Ru1 Ru2 Ru1 -135.2(3) . . . 11 ? Ru3 Ru1 Ru2 Ru1 -69.952(14) . . . 11 ? C21 Ru1 Ru3 C12 -161.5(3) . . . 11 ? C6 Ru1 Ru3 C12 -43.7(4) . . . 11 ? C4 Ru1 Ru3 C12 79.1(4) . . . 11 ? C3 Ru1 Ru3 C12 53.1(3) . . . 11 ? C1 Ru1 Ru3 C12 -18.8(3) . . . 11 ? C5 Ru1 Ru3 C12 31(2) . . . 11 ? C2 Ru1 Ru3 C12 16.5(3) . . . 11 ? Ru1 Ru1 Ru3 C12 163.5(2) 11 . . 11 ? Ru2 Ru1 Ru3 C12 -125.8(2) . . . 11 ? C21 Ru1 Ru3 C12 91.0(6) . . . . ? C6 Ru1 Ru3 C12 -151.2(6) . . . . ? C4 Ru1 Ru3 C12 -28.4(6) . . . . ? C3 Ru1 Ru3 C12 -54.3(6) . . . . ? C1 Ru1 Ru3 C12 -126.2(6) . . . . ? C5 Ru1 Ru3 C12 -76(2) . . . . ? C2 Ru1 Ru3 C12 -90.9(6) . . . . ? Ru1 Ru1 Ru3 C12 56.0(5) 11 . . . ? Ru2 Ru1 Ru3 C12 126.8(5) . . . . ? C21 Ru1 Ru3 C13 159.1(3) . . . 11 ? C6 Ru1 Ru3 C13 -83.1(4) . . . 11 ? C4 Ru1 Ru3 C13 39.7(3) . . . 11 ? C3 Ru1 Ru3 C13 13.8(3) . . . 11 ? C1 Ru1 Ru3 C13 -58.2(3) . . . 11 ? C5 Ru1 Ru3 C13 -8(2) . . . 11 ? C2 Ru1 Ru3 C13 -22.8(3) . . . 11 ? Ru1 Ru1 Ru3 C13 124.1(2) 11 . . 11 ? Ru2 Ru1 Ru3 C13 -165.2(2) . . . 11 ? C21 Ru1 Ru3 C13 124.7(3) . . . . ? C6 Ru1 Ru3 C13 -117.5(4) . . . . ? C4 Ru1 Ru3 C13 5.3(4) . . . . ? C3 Ru1 Ru3 C13 -20.6(3) . . . . ? C1 Ru1 Ru3 C13 -92.5(3) . . . . ? C5 Ru1 Ru3 C13 -42(2) . . . . ? C2 Ru1 Ru3 C13 -57.2(3) . . . . ? Ru1 Ru1 Ru3 C13 89.8(2) 11 . . . ? Ru2 Ru1 Ru3 C13 160.5(2) . . . . ? C21 Ru1 Ru3 C11 -126.2(3) . . . 11 ? C6 Ru1 Ru3 C11 -8.4(4) . . . 11 ? C4 Ru1 Ru3 C11 114.4(4) . . . 11 ? C3 Ru1 Ru3 C11 88.5(3) . . . 11 ? C1 Ru1 Ru3 C11 16.5(3) . . . 11 ? C5 Ru1 Ru3 C11 67(2) . . . 11 ? C2 Ru1 Ru3 C11 51.9(3) . . . 11 ? Ru1 Ru1 Ru3 C11 -161.2(3) 11 . . 11 ? Ru2 Ru1 Ru3 C11 -90.5(3) . . . 11 ? C21 Ru1 Ru3 C11 -91.3(6) . . . . ? C6 Ru1 Ru3 C11 26.5(7) . . . . ? C4 Ru1 Ru3 C11 149.3(7) . . . . ? C3 Ru1 Ru3 C11 123.4(6) . . . . ? C1 Ru1 Ru3 C11 51.5(6) . . . . ? C5 Ru1 Ru3 C11 102(2) . . . . ? C2 Ru1 Ru3 C11 86.8(6) . . . . ? Ru1 Ru1 Ru3 C11 -126.3(6) 11 . . . ? Ru2 Ru1 Ru3 C11 -55.6(6) . . . . ? C21 Ru1 Ru3 Ru1 35.0(2) . . . 11 ? C6 Ru1 Ru3 Ru1 152.8(3) . . . 11 ? C4 Ru1 Ru3 Ru1 -84.4(3) . . . 11 ? C3 Ru1 Ru3 Ru1 -110.4(2) . . . 11 ? C1 Ru1 Ru3 Ru1 177.74(19) . . . 11 ? C5 Ru1 Ru3 Ru1 -132(2) . . . 11 ? C2 Ru1 Ru3 Ru1 -146.9(2) . . . 11 ? Ru2 Ru1 Ru3 Ru1 70.729(14) . . . 11 ? C21 Ru1 Ru3 Ru2 -35.7(2) . . . . ? C6 Ru1 Ru3 Ru2 82.1(3) . . . . ? C4 Ru1 Ru3 Ru2 -155.2(3) . . . . ? C3 Ru1 Ru3 Ru2 178.9(2) . . . . ? C1 Ru1 Ru3 Ru2 107.01(19) . . . . ? C5 Ru1 Ru3 Ru2 157(2) . . . . ? C2 Ru1 Ru3 Ru2 142.3(2) . . . . ? Ru1 Ru1 Ru3 Ru2 -70.729(14) 11 . . . ? C21 Ru2 Ru3 C12 124.8(2) . . . 11 ? C8 Ru2 Ru3 C12 6.9(4) 11 . . 11 ? C8 Ru2 Ru3 C12 -117.3(4) . . . 11 ? C9 Ru2 Ru3 C12 -91.0(3) . . . 11 ? C9 Ru2 Ru3 C12 -19.4(3) 11 . . 11 ? C7 Ru2 Ru3 C12 -55.2(2) . . . 11 ? C10 Ru2 Ru3 C12 -55.2(2) . . . 11 ? Ru1 Ru2 Ru3 C12 89.4(2) . . . 11 ? Ru1 Ru2 Ru3 C12 160.2(3) 11 . . 11 ? C21 Ru2 Ru3 C12 -124.8(2) . . . . ? C8 Ru2 Ru3 C12 117.3(4) 11 . . . ? C8 Ru2 Ru3 C12 -6.9(4) . . . . ? C9 Ru2 Ru3 C12 19.4(3) . . . . ? C9 Ru2 Ru3 C12 91.0(3) 11 . . . ? C7 Ru2 Ru3 C12 55.2(2) . . . . ? C10 Ru2 Ru3 C12 55.2(2) . . . . ? Ru1 Ru2 Ru3 C12 -160.2(3) . . . . ? Ru1 Ru2 Ru3 C12 -89.4(2) 11 . . . ? C21 Ru2 Ru3 C13 86.9(6) . . . 11 ? C8 Ru2 Ru3 C13 -31.1(7) 11 . . 11 ? C8 Ru2 Ru3 C13 -155.2(7) . . . 11 ? C9 Ru2 Ru3 C13 -129.0(6) . . . 11 ? C9 Ru2 Ru3 C13 -57.3(6) 11 . . 11 ? C7 Ru2 Ru3 C13 -93.1(6) . . . 11 ? C10 Ru2 Ru3 C13 -93.1(6) . . . 11 ? Ru1 Ru2 Ru3 C13 51.5(6) . . . 11 ? Ru1 Ru2 Ru3 C13 122.3(6) 11 . . 11 ? C21 Ru2 Ru3 C13 -86.9(6) . . . . ? C8 Ru2 Ru3 C13 155.2(7) 11 . . . ? C8 Ru2 Ru3 C13 31.1(7) . . . . ? C9 Ru2 Ru3 C13 57.3(6) . . . . ? C9 Ru2 Ru3 C13 129.0(6) 11 . . . ? C7 Ru2 Ru3 C13 93.1(6) . . . . ? C10 Ru2 Ru3 C13 93.1(6) . . . . ? Ru1 Ru2 Ru3 C13 -122.3(6) . . . . ? Ru1 Ru2 Ru3 C13 -51.5(6) 11 . . . ? C21 Ru2 Ru3 C11 160.28(19) . . . 11 ? C8 Ru2 Ru3 C11 42.3(4) 11 . . 11 ? C8 Ru2 Ru3 C11 -81.8(4) . . . 11 ? C9 Ru2 Ru3 C11 -55.6(3) . . . 11 ? C9 Ru2 Ru3 C11 16.1(3) 11 . . 11 ? C7 Ru2 Ru3 C11 -19.72(19) . . . 11 ? C10 Ru2 Ru3 C11 -19.72(19) . . . 11 ? Ru1 Ru2 Ru3 C11 124.85(19) . . . 11 ? Ru1 Ru2 Ru3 C11 -164.29(19) 11 . . 11 ? C21 Ru2 Ru3 C11 -160.28(19) . . . . ? C8 Ru2 Ru3 C11 81.8(4) 11 . . . ? C8 Ru2 Ru3 C11 -42.3(4) . . . . ? C9 Ru2 Ru3 C11 -16.1(3) . . . . ? C9 Ru2 Ru3 C11 55.6(3) 11 . . . ? C7 Ru2 Ru3 C11 19.72(19) . . . . ? C10 Ru2 Ru3 C11 19.72(19) . . . . ? Ru1 Ru2 Ru3 C11 164.29(19) . . . . ? Ru1 Ru2 Ru3 C11 -124.85(19) 11 . . . ? C21 Ru2 Ru3 Ru1 35.429(12) . . . . ? C8 Ru2 Ru3 Ru1 -82.5(3) 11 . . . ? C8 Ru2 Ru3 Ru1 153.4(3) . . . . ? C9 Ru2 Ru3 Ru1 179.6(2) . . . . ? C9 Ru2 Ru3 Ru1 -108.7(2) 11 . . . ? C7 Ru2 Ru3 Ru1 -144.571(13) . . . . ? C10 Ru2 Ru3 Ru1 -144.571(12) . . . . ? Ru1 Ru2 Ru3 Ru1 70.86(2) 11 . . . ? C21 Ru2 Ru3 Ru1 -35.429(12) . . . 11 ? C8 Ru2 Ru3 Ru1 -153.4(3) 11 . . 11 ? C8 Ru2 Ru3 Ru1 82.5(3) . . . 11 ? C9 Ru2 Ru3 Ru1 108.7(2) . . . 11 ? C9 Ru2 Ru3 Ru1 -179.6(2) 11 . . 11 ? C7 Ru2 Ru3 Ru1 144.571(13) . . . 11 ? C10 Ru2 Ru3 Ru1 144.571(12) . . . 11 ? Ru1 Ru2 Ru3 Ru1 -70.86(2) . . . 11 ? C6 Ru1 C21 O21 34.9(8) . . . . ? C4 Ru1 C21 O21 -33.4(8) . . . . ? C3 Ru1 C21 O21 -52.6(8) . . . . ? C1 Ru1 C21 O21 55.5(9) . . . . ? C5 Ru1 C21 O21 0.2(7) . . . . ? C2 Ru1 C21 O21 10.4(19) . . . . ? Ru3 Ru1 C21 O21 -178.6(7) . . . . ? Ru1 Ru1 C21 O21 -137.4(9) 11 . . . ? Ru2 Ru1 C21 O21 138.9(8) . . . . ? C6 Ru1 C21 Ru1 172.3(2) . . . 11 ? C4 Ru1 C21 Ru1 104.0(3) . . . 11 ? C3 Ru1 C21 Ru1 84.8(4) . . . 11 ? C1 Ru1 C21 Ru1 -167.1(3) . . . 11 ? C5 Ru1 C21 Ru1 137.6(3) . . . 11 ? C2 Ru1 C21 Ru1 147.7(12) . . . 11 ? Ru3 Ru1 C21 Ru1 -41.3(2) . . . 11 ? Ru2 Ru1 C21 Ru1 -83.7(2) . . . 11 ? C6 Ru1 C21 Ru2 -104.0(2) . . . . ? C4 Ru1 C21 Ru2 -172.3(2) . . . . ? C3 Ru1 C21 Ru2 168.5(3) . . . . ? C1 Ru1 C21 Ru2 -83.4(4) . . . . ? C5 Ru1 C21 Ru2 -138.7(2) . . . . ? C2 Ru1 C21 Ru2 -128.5(13) . . . . ? Ru3 Ru1 C21 Ru2 42.47(16) . . . . ? Ru1 Ru1 C21 Ru2 83.7(2) 11 . . . ? C8 Ru2 C21 O21 -34.42(19) 11 . . . ? C8 Ru2 C21 O21 34.42(19) . . . . ? C9 Ru2 C21 O21 53.7(4) . . . . ? C9 Ru2 C21 O21 -53.7(4) 11 . . . ? C7 Ru2 C21 O21 0.000(1) . . . . ? C10 Ru2 C21 O21 0.000(4) . . . . ? Ru3 Ru2 C21 O21 180.000(1) . . . . ? Ru1 Ru2 C21 O21 -138.23(14) . . . . ? Ru1 Ru2 C21 O21 138.23(15) 11 . . . ? C8 Ru2 C21 Ru1 103.8(3) 11 . . . ? C8 Ru2 C21 Ru1 172.6(2) . . . . ? C9 Ru2 C21 Ru1 -168.1(3) . . . . ? C9 Ru2 C21 Ru1 84.5(5) 11 . . . ? C7 Ru2 C21 Ru1 138.23(14) . . . . ? C10 Ru2 C21 Ru1 138.23(15) . . . . ? Ru3 Ru2 C21 Ru1 -41.77(14) . . . . ? Ru1 Ru2 C21 Ru1 -83.5(3) 11 . . . ? C8 Ru2 C21 Ru1 -172.6(2) 11 . . 11 ? C8 Ru2 C21 Ru1 -103.8(3) . . . 11 ? C9 Ru2 C21 Ru1 -84.5(5) . . . 11 ? C9 Ru2 C21 Ru1 168.1(3) 11 . . 11 ? C7 Ru2 C21 Ru1 -138.23(14) . . . 11 ? C10 Ru2 C21 Ru1 -138.23(15) . . . 11 ? Ru3 Ru2 C21 Ru1 41.77(14) . . . 11 ? Ru1 Ru2 C21 Ru1 83.5(3) . . . 11 ? C21 Ru1 C1 C2 -165.3(4) . . . . ? C6 Ru1 C1 C2 -131.0(6) . . . . ? C4 Ru1 C1 C2 -66.1(4) . . . . ? C3 Ru1 C1 C2 -28.7(4) . . . . ? C5 Ru1 C1 C2 -101.6(4) . . . . ? Ru3 Ru1 C1 C2 74.1(4) . . . . ? Ru1 Ru1 C1 C2 85.2(11) 11 . . . ? Ru2 Ru1 C1 C2 139.7(3) . . . . ? C21 Ru1 C1 C6 -34.4(6) . . . . ? C4 Ru1 C1 C6 64.8(4) . . . . ? C3 Ru1 C1 C6 102.3(5) . . . . ? C5 Ru1 C1 C6 29.3(4) . . . . ? C2 Ru1 C1 C6 131.0(6) . . . . ? Ru3 Ru1 C1 C6 -154.9(4) . . . . ? Ru1 Ru1 C1 C6 -143.8(9) 11 . . . ? Ru2 Ru1 C1 C6 -89.3(4) . . . . ? C6 C1 C2 C3 -3.3(9) . . . . ? Ru1 C1 C2 C3 51.4(5) . . . . ? C6 C1 C2 Ru1 -54.8(5) . . . . ? C21 Ru1 C2 C1 56.3(15) . . . . ? C6 Ru1 C2 C1 30.0(4) . . . . ? C4 Ru1 C2 C1 103.0(4) . . . . ? C3 Ru1 C2 C1 133.3(6) . . . . ? C5 Ru1 C2 C1 66.7(4) . . . . ? Ru3 Ru1 C2 C1 -114.6(4) . . . . ? Ru1 Ru1 C2 C1 -163.6(3) 11 . . . ? Ru2 Ru1 C2 C1 -62.0(4) . . . . ? C21 Ru1 C2 C3 -77.0(14) . . . . ? C6 Ru1 C2 C3 -103.3(4) . . . . ? C4 Ru1 C2 C3 -30.3(4) . . . . ? C1 Ru1 C2 C3 -133.3(6) . . . . ? C5 Ru1 C2 C3 -66.6(4) . . . . ? Ru3 Ru1 C2 C3 112.0(4) . . . . ? Ru1 Ru1 C2 C3 63.1(5) 11 . . . ? Ru2 Ru1 C2 C3 164.7(3) . . . . ? C1 C2 C3 C4 4.1(9) . . . . ? Ru1 C2 C3 C4 55.8(5) . . . . ? C1 C2 C3 Ru1 -51.7(5) . . . . ? C21 Ru1 C3 C4 31.4(6) . . . . ? C6 Ru1 C3 C4 -65.1(4) . . . . ? C1 Ru1 C3 C4 -102.3(4) . . . . ? C5 Ru1 C3 C4 -29.0(4) . . . . ? C2 Ru1 C3 C4 -130.4(6) . . . . ? Ru3 Ru1 C3 C4 153.0(3) . . . . ? Ru1 Ru1 C3 C4 88.1(4) 11 . . . ? Ru2 Ru1 C3 C4 158.1(9) . . . . ? C21 Ru1 C3 C2 161.8(4) . . . . ? C6 Ru1 C3 C2 65.3(4) . . . . ? C4 Ru1 C3 C2 130.4(6) . . . . ? C1 Ru1 C3 C2 28.1(4) . . . . ? C5 Ru1 C3 C2 101.3(4) . . . . ? Ru3 Ru1 C3 C2 -76.6(4) . . . . ? Ru1 Ru1 C3 C2 -141.5(3) 11 . . . ? Ru2 Ru1 C3 C2 -71.6(11) . . . . ? C2 C3 C4 C5 -0.4(9) . . . . ? Ru1 C3 C4 C5 56.2(5) . . . . ? C2 C3 C4 Ru1 -56.6(5) . . . . ? C21 Ru1 C4 C5 69.9(4) . . . . ? C6 Ru1 C4 C5 -27.7(4) . . . . ? C3 Ru1 C4 C5 -131.1(6) . . . . ? C1 Ru1 C4 C5 -64.6(4) . . . . ? C2 Ru1 C4 C5 -100.9(4) . . . . ? Ru3 Ru1 C4 C5 -173.6(3) . . . . ? Ru1 Ru1 C4 C5 120.5(3) 11 . . . ? Ru2 Ru1 C4 C5 57.5(5) . . . . ? C21 Ru1 C4 C3 -159.0(4) . . . . ? C6 Ru1 C4 C3 103.4(4) . . . . ? C1 Ru1 C4 C3 66.4(4) . . . . ? C5 Ru1 C4 C3 131.1(6) . . . . ? C2 Ru1 C4 C3 30.2(4) . . . . ? Ru3 Ru1 C4 C3 -42.5(5) . . . . ? Ru1 Ru1 C4 C3 -108.4(4) 11 . . . ? Ru2 Ru1 C4 C3 -171.5(3) . . . . ? C3 C4 C5 C6 -4.2(9) . . . . ? Ru1 C4 C5 C6 51.3(5) . . . . ? C3 C4 C5 Ru1 -55.4(5) . . . . ? C21 Ru1 C5 C4 -114.4(4) . . . . ? C6 Ru1 C5 C4 134.4(6) . . . . ? C3 Ru1 C5 C4 30.2(4) . . . . ? C1 Ru1 C5 C4 104.5(5) . . . . ? C2 Ru1 C5 C4 67.8(4) . . . . ? Ru3 Ru1 C5 C4 53(2) . . . . ? Ru1 Ru1 C5 C4 -77.0(4) 11 . . . ? Ru2 Ru1 C5 C4 -151.4(3) . . . . ? C21 Ru1 C5 C6 111.2(4) . . . . ? C4 Ru1 C5 C6 -134.4(6) . . . . ? C3 Ru1 C5 C6 -104.2(5) . . . . ? C1 Ru1 C5 C6 -30.0(4) . . . . ? C2 Ru1 C5 C6 -66.6(4) . . . . ? Ru3 Ru1 C5 C6 -82(2) . . . . ? Ru1 Ru1 C5 C6 148.6(3) 11 . . . ? Ru2 Ru1 C5 C6 74.2(4) . . . . ? C4 C5 C6 C1 5.0(9) . . . . ? Ru1 C5 C6 C1 56.8(5) . . . . ? C4 C5 C6 Ru1 -51.8(5) . . . . ? C2 C1 C6 C5 -1.2(9) . . . . ? Ru1 C1 C6 C5 -57.3(5) . . . . ? C2 C1 C6 Ru1 56.2(5) . . . . ? C21 Ru1 C6 C5 -72.8(5) . . . . ? C4 Ru1 C6 C5 27.4(4) . . . . ? C3 Ru1 C6 C5 64.7(5) . . . . ? C1 Ru1 C6 C5 131.1(6) . . . . ? C2 Ru1 C6 C5 101.7(5) . . . . ? Ru3 Ru1 C6 C5 171.7(3) . . . . ? Ru1 Ru1 C6 C5 -61.0(6) 11 . . . ? Ru2 Ru1 C6 C5 -123.1(4) . . . . ? C21 Ru1 C6 C1 156.1(5) . . . . ? C4 Ru1 C6 C1 -103.8(5) . . . . ? C3 Ru1 C6 C1 -66.5(5) . . . . ? C5 Ru1 C6 C1 -131.1(6) . . . . ? C2 Ru1 C6 C1 -29.4(4) . . . . ? Ru3 Ru1 C6 C1 40.6(6) . . . . ? Ru1 Ru1 C6 C1 167.8(3) 11 . . . ? Ru2 Ru1 C6 C1 105.8(4) . . . . ? C21 Ru2 C7 C8 -114.2(5) . . . 11 ? C8 Ru2 C7 C8 131.5(9) . . . 11 ? C9 Ru2 C7 C8 102.4(5) . . . 11 ? C9 Ru2 C7 C8 29.2(5) 11 . . 11 ? C10 Ru2 C7 C8 65.8(5) . . . 11 ? Ru3 Ru2 C7 C8 65.8(5) . . . 11 ? Ru1 Ru2 C7 C8 -77.6(5) . . . 11 ? Ru1 Ru2 C7 C8 -150.9(4) 11 . . 11 ? C21 Ru2 C7 C8 114.2(5) . . . . ? C8 Ru2 C7 C8 -131.5(9) 11 . . . ? C9 Ru2 C7 C8 -29.2(5) . . . . ? C9 Ru2 C7 C8 -102.4(5) 11 . . . ? C10 Ru2 C7 C8 -65.8(5) . . . . ? Ru3 Ru2 C7 C8 -65.8(5) . . . . ? Ru1 Ru2 C7 C8 150.9(4) . . . . ? Ru1 Ru2 C7 C8 77.6(5) 11 . . . ? C8 C7 C8 C9 2.0(14) 11 . . . ? Ru2 C7 C8 C9 55.5(7) . . . . ? C8 C7 C8 Ru2 -53.6(8) 11 . . . ? C21 Ru2 C8 C9 158.1(4) . . . . ? C8 Ru2 C8 C9 -102.6(4) 11 . . . ? C9 Ru2 C8 C9 -65.7(5) 11 . . . ? C7 Ru2 C8 C9 -132.0(7) . . . . ? C10 Ru2 C8 C9 -30.2(4) . . . . ? Ru3 Ru2 C8 C9 43.4(6) . . . . ? Ru1 Ru2 C8 C9 169.7(4) . . . . ? Ru1 Ru2 C8 C9 107.8(4) 11 . . . ? C21 Ru2 C8 C7 -69.9(5) . . . . ? C8 Ru2 C8 C7 29.4(6) 11 . . . ? C9 Ru2 C8 C7 132.0(7) . . . . ? C9 Ru2 C8 C7 66.2(5) 11 . . . ? C10 Ru2 C8 C7 101.8(5) . . . . ? Ru3 Ru2 C8 C7 175.3(4) . . . . ? Ru1 Ru2 C8 C7 -58.4(7) . . . . ? Ru1 Ru2 C8 C7 -120.2(5) 11 . . . ? C7 C8 C9 C10 2.0(13) . . . . ? Ru2 C8 C9 C10 57.7(8) . . . . ? C7 C8 C9 Ru2 -55.7(7) . . . . ? C21 Ru2 C9 C10 -161.6(5) . . . . ? C8 Ru2 C9 C10 -63.4(6) 11 . . . ? C8 Ru2 C9 C10 -129.4(8) . . . . ? C9 Ru2 C9 C10 -26.6(6) 11 . . . ? C7 Ru2 C9 C10 -100.3(6) . . . . ? Ru3 Ru2 C9 C10 77.7(6) . . . . ? Ru1 Ru2 C9 C10 79.7(14) . . . . ? Ru1 Ru2 C9 C10 142.5(5) 11 . . . ? C21 Ru2 C9 C8 -32.2(6) . . . . ? C8 Ru2 C9 C8 66.0(5) 11 . . . ? C9 Ru2 C9 C8 102.8(4) 11 . . . ? C7 Ru2 C9 C8 29.2(4) . . . . ? C10 Ru2 C9 C8 129.4(8) . . . . ? Ru3 Ru2 C9 C8 -152.9(4) . . . . ? Ru1 Ru2 C9 C8 -150.9(10) . . . . ? Ru1 Ru2 C9 C8 -88.0(4) 11 . . . ? C8 C9 C10 C9 -6.2(16) . . . 11 ? Ru2 C9 C10 C9 50.2(10) . . . 11 ? C8 C9 C10 Ru2 -56.5(7) . . . . ? C21 Ru2 C10 C9 -68.0(5) . . . 11 ? C8 Ru2 C10 C9 -30.8(5) 11 . . 11 ? C8 Ru2 C10 C9 -105.1(6) . . . 11 ? C9 Ru2 C10 C9 -135.9(10) . . . 11 ? C7 Ru2 C10 C9 -68.0(5) . . . 11 ? Ru3 Ru2 C10 C9 112.0(5) . . . 11 ? Ru1 Ru2 C10 C9 60.0(7) . . . 11 ? Ru1 Ru2 C10 C9 164.1(4) 11 . . 11 ? C21 Ru2 C10 C9 68.0(5) . . . . ? C8 Ru2 C10 C9 105.1(6) 11 . . . ? C8 Ru2 C10 C9 30.8(5) . . . . ? C9 Ru2 C10 C9 135.9(10) 11 . . . ? C7 Ru2 C10 C9 68.0(5) . . . . ? Ru3 Ru2 C10 C9 -112.0(5) . . . . ? Ru1 Ru2 C10 C9 -164.1(4) . . . . ? Ru1 Ru2 C10 C9 -60.0(7) 11 . . . ? C12 Ru3 C11 C12 -102.0(6) 11 . . . ? C13 Ru3 C11 C12 -64.9(4) 11 . . . ? C13 Ru3 C11 C12 -29.0(4) . . . . ? C11 Ru3 C11 C12 -131.5(4) 11 . . . ? Ru1 Ru3 C11 C12 -178.7(4) . . . . ? Ru1 Ru3 C11 C12 65.6(5) 11 . . . ? Ru2 Ru3 C11 C12 132.1(4) . . . . ? C12 Ru3 C11 C11 29.5(3) 11 . . 11 ? C12 Ru3 C11 C11 131.5(4) . . . 11 ? C13 Ru3 C11 C11 66.6(2) 11 . . 11 ? C13 Ru3 C11 C11 102.5(2) . . . 11 ? Ru1 Ru3 C11 C11 -47.3(5) . . . 11 ? Ru1 Ru3 C11 C11 -162.9(2) 11 . . 11 ? Ru2 Ru3 C11 C11 -96.41(10) . . . 11 ? C11 C11 C12 C13 0.3(7) 11 . . . ? Ru3 C11 C12 C13 54.6(5) . . . . ? C11 C11 C12 Ru3 -54.3(2) 11 . . . ? C12 Ru3 C12 C11 66.7(5) 11 . . . ? C13 Ru3 C12 C11 104.0(4) 11 . . . ? C11 C12 C13 Ru3 -54.8(5) . . . . ? C12 Ru3 C13 C13 -29.5(3) 11 . . 11 ? C12 Ru3 C13 C13 -132.0(3) . . . 11 ? C11 Ru3 C13 C13 -66.2(2) 11 . . 11 ? C11 Ru3 C13 C13 -103.2(2) . . . 11 ? Ru1 Ru3 C13 C13 65.31(12) . . . 11 ? Ru1 Ru3 C13 C13 131.21(11) 11 . . 11 ? Ru2 Ru3 C13 C13 176.7(6) . . . 11 ? C12 Ru3 C13 C12 102.5(5) 11 . . . ? C13 Ru3 C13 C12 132.0(3) 11 . . . ? C11 Ru3 C13 C12 65.8(4) 11 . . . ? C11 Ru3 C13 C12 28.8(4) . . . . ? Ru1 Ru3 C13 C12 -162.7(3) . . . . ? Ru1 Ru3 C13 C12 -96.8(4) 11 . . . ? Ru2 Ru3 C13 C12 -51.3(8) . . . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A O1W H1WB Cl1 0.94 2.38 3.306(6) 165.6 . O1W H1WA Cl1 0.80 2.41 3.199(6) 170.1 13 _diffrn_measured_fraction_theta_max 0.989 _diffrn_reflns_theta_full 22.36 _diffrn_measured_fraction_theta_full 0.989 _refine_diff_density_max 0.865 _refine_diff_density_min -0.960 _refine_diff_density_rms 0.176 #======================================================END data_compound4a _database_code_CSD 161654 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C24 H46 Cl2 O10 Ru4' _chemical_formula_weight 969.79 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' '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' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C m' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x, -y, z' 'x+1/2, y+1/2, z' 'x+1/2, -y+1/2, z' _cell_length_a 9.4441(10) _cell_length_b 16.2936(13) _cell_length_c 11.2913(12) _cell_angle_alpha 90.00 _cell_angle_beta 106.534(12) _cell_angle_gamma 90.00 _cell_volume 1665.6(3) _cell_formula_units_Z 2 _cell_measurement_temperature 153(2) _cell_measurement_reflns_used 6062 _cell_measurement_theta_min 1.65 _cell_measurement_theta_max 26.05 _exptl_crystal_description block _exptl_crystal_colour plate _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.25 _exptl_crystal_size_min 0.05 _exptl_crystal_density_meas none _exptl_crystal_density_diffrn 1.934 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 960 _exptl_absorpt_coefficient_mu 1.987 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 153(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 'IPDS, Stoe & Cie Company, Germany' _diffrn_measurement_method 'Phi oscillation scans' _diffrn_detector_area_resol_mean 0.81\%A _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% 0 _diffrn_reflns_number 6545 _diffrn_reflns_av_R_equivalents 0.0507 _diffrn_reflns_av_sigmaI/netI 0.0694 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_theta_min 1.88 _diffrn_reflns_theta_max 25.94 _reflns_number_total 3255 _reflns_number_gt 2810 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'EXPOSE, Stoe & Cie Company, Germany' _computing_cell_refinement 'CELL, Stoe & Cie Company, Germany' _computing_data_reduction 'INTEGRATE, Stoe & Cie Company, Germany' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'PLATON97 (Spek, 1997)' _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' _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^)+(0.0393P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack -0.03(7) _refine_ls_number_reflns 3255 _refine_ls_number_parameters 193 _refine_ls_number_restraints 2 _refine_ls_R_factor_all 0.0435 _refine_ls_R_factor_gt 0.0345 _refine_ls_wR_factor_ref 0.0755 _refine_ls_wR_factor_gt 0.0734 _refine_ls_goodness_of_fit_ref 0.952 _refine_ls_restrained_S_all 0.952 _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 C1 C -0.2165(10) 0.2161(5) -0.1915(8) 0.033(2) Uani 1 1 d . . . H1 H -0.1277 0.2431 -0.1482 0.039 Uiso 1 1 calc R . . C2 C -0.2496(12) 0.2034(5) -0.3228(8) 0.037(2) Uani 1 1 d . . . H2 H -0.1834 0.2222 -0.3664 0.044 Uiso 1 1 calc R . . C3 C -0.3800(11) 0.1631(5) -0.3855(9) 0.033(2) Uani 1 1 d . . . H3 H -0.4054 0.1579 -0.4728 0.040 Uiso 1 1 calc R . . C4 C -0.4746(9) 0.1300(6) -0.3208(8) 0.037(2) Uani 1 1 d . . . H4 H -0.5601 0.0998 -0.3631 0.045 Uiso 1 1 calc R . . C5 C -0.4388(9) 0.1430(6) -0.1879(8) 0.031(2) Uani 1 1 d . . . H5 H -0.5002 0.1200 -0.1429 0.038 Uiso 1 1 calc R . . C6 C -0.3158(9) 0.1885(6) -0.1266(7) 0.026(2) Uani 1 1 d . . . H6 H -0.2981 0.2012 -0.0415 0.032 Uiso 1 1 calc R . . C7 C -0.1855(9) 0.0435(5) 0.1302(7) 0.0238(18) Uani 1 1 d . . . H7 H -0.2734 0.0728 0.1271 0.029 Uiso 1 1 calc R . . C8 C -0.0517(9) 0.0869(5) 0.1348(7) 0.0217(17) Uani 1 1 d . . . H8 H -0.0505 0.1452 0.1360 0.026 Uiso 1 1 calc R . . C9 C 0.0788(8) 0.0427(5) 0.1376(7) 0.0234(17) Uani 1 1 d . . . H9 H 0.1667 0.0717 0.1394 0.028 Uiso 1 1 calc R . . C10 C 0.2450(12) 0.0000 -0.1088(11) 0.026(3) Uani 1 2 d S . . H10 H 0.2934 0.0000 -0.0226 0.031 Uiso 1 2 calc SR . . C11 C 0.2103(8) 0.0750(5) -0.1704(7) 0.0272(18) Uani 1 1 d . . . H11 H 0.2274 0.1251 -0.1256 0.033 Uiso 1 1 calc R . . C12 C 0.1471(8) 0.0754(5) -0.3056(7) 0.0251(18) Uani 1 1 d . . . H12 H 0.1227 0.1256 -0.3495 0.030 Uiso 1 1 calc R . . C13 C 0.1237(12) 0.0000 -0.3683(10) 0.023(2) Uani 1 2 d S . . H13 H 0.0909 0.0000 -0.4560 0.028 Uiso 1 2 calc SR . . Cl1 Cl 0.4467(2) 0.16751(12) 0.09581(17) 0.0270(4) Uani 1 1 d . . . Ru1 Ru -0.24882(5) 0.08437(3) -0.22995(5) 0.01211(13) Uani 1 1 d . . . H1RU H -0.0724 0.0918 -0.2292 0.020 Uiso 1 1 d . . . Ru2 Ru -0.10013(8) 0.0000 -0.02165(7) 0.01214(19) Uani 1 2 d S . . Ru3 Ru 0.00609(8) 0.0000 -0.22219(6) 0.01138(18) Uani 1 2 d S . . O1 O -0.1967(8) 0.0000 -0.3344(7) 0.026(2) Uani 1 2 d S . . H1O H -0.2301 0.0000 -0.4226 0.020 Uiso 1 2 d S . . O2 O -0.2341(9) 0.0000 -0.5918(7) 0.027(2) Uani 1 2 d S . . O3 O -0.0933(6) 0.1499(4) -0.5672(5) 0.0347(15) Uani 1 1 d . . . O4 O -0.2550(7) 0.2542(3) -0.7542(5) 0.0308(14) Uani 1 1 d . . . O5 O 0.2011(7) -0.1473(4) -0.5627(5) 0.0351(14) Uani 1 1 d . . . O6 O 0.3455(10) 0.0000 -0.5631(7) 0.0318(19) Uani 1 2 d S . . O7 O 0.4850(8) 0.0000 -0.7570(7) 0.0276(18) Uani 1 2 d S . . 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 C1 0.043(5) 0.009(4) 0.047(5) -0.011(3) 0.016(4) -0.006(4) C2 0.062(7) 0.015(4) 0.043(5) 0.014(4) 0.029(5) 0.005(5) C3 0.036(5) 0.021(5) 0.040(5) 0.012(4) 0.008(4) 0.017(4) C4 0.020(4) 0.042(6) 0.038(5) -0.008(4) -0.010(4) 0.020(4) C5 0.015(4) 0.037(5) 0.048(5) -0.009(4) 0.019(4) 0.004(4) C6 0.032(5) 0.024(5) 0.021(4) -0.007(3) 0.005(4) 0.010(4) C7 0.031(5) 0.028(4) 0.016(4) -0.001(3) 0.013(3) -0.002(4) C8 0.018(4) 0.027(4) 0.018(4) -0.010(3) 0.001(3) -0.004(4) C9 0.020(4) 0.027(4) 0.022(4) -0.002(3) 0.004(3) 0.000(4) C10 0.010(5) 0.042(8) 0.022(6) 0.000 -0.001(4) 0.000 C11 0.021(4) 0.032(5) 0.027(4) 0.000(4) 0.004(3) -0.017(4) C12 0.023(4) 0.030(5) 0.025(4) 0.005(4) 0.011(3) -0.012(4) C13 0.017(5) 0.036(7) 0.022(6) 0.000 0.016(5) 0.000 Cl1 0.0256(10) 0.0275(11) 0.0273(10) -0.0025(8) 0.0067(8) -0.0005(9) Ru1 0.0110(3) 0.0104(3) 0.0159(3) -0.0005(2) 0.0053(2) -0.0002(3) Ru2 0.0117(4) 0.0119(4) 0.0135(4) 0.000 0.0045(3) 0.000 Ru3 0.0102(4) 0.0108(4) 0.0135(4) 0.000 0.0040(3) 0.000 O1 0.018(4) 0.026(5) 0.039(5) 0.000 0.015(4) 0.000 O2 0.029(5) 0.037(5) 0.017(4) 0.000 0.006(4) 0.000 O3 0.028(3) 0.036(4) 0.040(4) 0.007(3) 0.011(3) -0.002(3) O4 0.031(3) 0.026(3) 0.038(4) 0.000(3) 0.013(3) -0.001(3) O5 0.044(4) 0.035(4) 0.028(3) -0.012(3) 0.013(3) -0.005(3) O6 0.038(5) 0.032(5) 0.029(4) 0.000 0.015(4) 0.000 O7 0.023(4) 0.028(4) 0.031(4) 0.000 0.006(4) 0.000 _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 C1 C6 1.418(12) . ? C1 C2 1.440(12) . ? C1 Ru1 2.194(8) . ? C2 C3 1.397(14) . ? C2 Ru1 2.203(8) . ? C3 C4 1.412(14) . ? C3 Ru1 2.242(8) . ? C4 C5 1.456(12) . ? C4 Ru1 2.215(8) . ? C5 C6 1.387(12) . ? C5 Ru1 2.200(7) . ? C6 Ru1 2.250(8) . ? C7 C7 1.416(17) 2 ? C7 C8 1.436(11) . ? C7 Ru2 2.208(7) . ? C8 C9 1.419(11) . ? C8 Ru2 2.208(7) . ? C9 C9 1.393(16) 2 ? C9 Ru2 2.201(8) . ? C10 C11 1.399(10) 2 ? C10 C11 1.399(10) . ? C10 Ru3 2.255(11) . ? C11 C12 1.472(11) . ? C11 Ru3 2.217(7) . ? C12 C13 1.403(10) . ? C12 Ru3 2.210(7) . ? C13 C12 1.403(10) 2 ? C13 Ru3 2.235(10) . ? Ru1 O1 1.963(5) . ? Ru1 Ru2 2.7411(9) . ? Ru1 Ru1 2.7494(11) 2 ? Ru1 Ru3 2.7519(8) . ? Ru2 C9 2.201(8) 2 ? Ru2 C8 2.208(7) 2 ? Ru2 C7 2.208(7) 2 ? Ru2 Ru3 2.7252(10) . ? Ru2 Ru1 2.7411(9) 2 ? Ru3 O1 1.973(8) . ? Ru3 C12 2.210(7) 2 ? Ru3 C11 2.217(7) 2 ? Ru3 Ru1 2.7519(8) 2 ? O1 Ru1 1.963(5) 2 ? 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 C6 C1 C2 120.3(8) . . ? C6 C1 Ru1 73.6(5) . . ? C2 C1 Ru1 71.2(5) . . ? C3 C2 C1 119.4(9) . . ? C3 C2 Ru1 73.2(5) . . ? C1 C2 Ru1 70.5(5) . . ? C2 C3 C4 120.9(8) . . ? C2 C3 Ru1 70.2(5) . . ? C4 C3 Ru1 70.5(5) . . ? C3 C4 C5 118.8(8) . . ? C3 C4 Ru1 72.5(5) . . ? C5 C4 Ru1 70.2(4) . . ? C6 C5 C4 120.6(8) . . ? C6 C5 Ru1 73.8(5) . . ? C4 C5 Ru1 71.3(4) . . ? C5 C6 C1 119.6(7) . . ? C5 C6 Ru1 69.9(5) . . ? C1 C6 Ru1 69.3(4) . . ? C7 C7 C8 119.5(5) 2 . ? C7 C7 Ru2 71.3(2) 2 . ? C8 C7 Ru2 71.0(4) . . ? C9 C8 C7 120.0(7) . . ? C9 C8 Ru2 70.9(4) . . ? C7 C8 Ru2 71.0(4) . . ? C9 C9 C8 120.5(5) 2 . ? C9 C9 Ru2 71.5(2) 2 . ? C8 C9 Ru2 71.5(4) . . ? C11 C10 C11 121.8(11) 2 . ? C11 C10 Ru3 70.3(5) 2 . ? C11 C10 Ru3 70.3(5) . . ? C10 C11 C12 119.2(8) . . ? C10 C11 Ru3 73.3(6) . . ? C12 C11 Ru3 70.3(4) . . ? C13 C12 C11 118.6(8) . . ? C13 C12 Ru3 72.6(5) . . ? C11 C12 Ru3 70.8(4) . . ? C12 C13 C12 122.2(10) 2 . ? C12 C13 Ru3 70.6(5) 2 . ? C12 C13 Ru3 70.6(5) . . ? O1 Ru1 C1 139.4(3) . . ? O1 Ru1 C5 142.5(3) . . ? C1 Ru1 C5 67.0(3) . . ? O1 Ru1 C2 107.3(3) . . ? C1 Ru1 C2 38.2(3) . . ? C5 Ru1 C2 80.1(4) . . ? O1 Ru1 C4 109.3(3) . . ? C1 Ru1 C4 79.9(4) . . ? C5 Ru1 C4 38.5(3) . . ? C2 Ru1 C4 67.2(4) . . ? O1 Ru1 C3 96.1(3) . . ? C1 Ru1 C3 67.0(3) . . ? C5 Ru1 C3 67.5(3) . . ? C2 Ru1 C3 36.6(4) . . ? C4 Ru1 C3 36.9(4) . . ? O1 Ru1 C6 174.5(3) . . ? C1 Ru1 C6 37.2(3) . . ? C5 Ru1 C6 36.3(3) . . ? C2 Ru1 C6 67.6(3) . . ? C4 Ru1 C6 67.1(3) . . ? C3 Ru1 C6 78.5(3) . . ? O1 Ru1 Ru2 90.5(2) . . ? C1 Ru1 Ru2 108.2(2) . . ? C5 Ru1 Ru2 106.4(2) . . ? C2 Ru1 Ru2 141.4(3) . . ? C4 Ru1 Ru2 139.1(3) . . ? C3 Ru1 Ru2 173.2(2) . . ? C6 Ru1 Ru2 94.8(2) . . ? O1 Ru1 Ru1 45.56(15) . 2 ? C1 Ru1 Ru1 168.1(2) . 2 ? C5 Ru1 Ru1 115.7(2) . 2 ? C2 Ru1 Ru1 151.6(2) . 2 ? C4 Ru1 Ru1 109.6(3) . 2 ? C3 Ru1 Ru1 124.9(2) . 2 ? C6 Ru1 Ru1 139.0(2) . 2 ? Ru2 Ru1 Ru1 59.900(14) . 2 ? O1 Ru1 Ru3 45.8(2) . . ? C1 Ru1 Ru3 114.3(2) . . ? C5 Ru1 Ru3 165.9(2) . . ? C2 Ru1 Ru3 109.8(3) . . ? C4 Ru1 Ru3 154.2(2) . . ? C3 Ru1 Ru3 126.5(2) . . ? C6 Ru1 Ru3 137.1(2) . . ? Ru2 Ru1 Ru3 59.49(2) . . ? Ru1 Ru1 Ru3 60.030(14) 2 . ? C9 Ru2 C9 36.9(4) . 2 ? C9 Ru2 C8 37.6(3) . . ? C9 Ru2 C8 67.2(3) 2 . ? C9 Ru2 C8 67.2(3) . 2 ? C9 Ru2 C8 37.6(3) 2 2 ? C8 Ru2 C8 79.8(5) . 2 ? C9 Ru2 C7 68.2(3) . . ? C9 Ru2 C7 80.3(3) 2 . ? C8 Ru2 C7 38.0(3) . . ? C8 Ru2 C7 67.8(3) 2 . ? C9 Ru2 C7 80.3(3) . 2 ? C9 Ru2 C7 68.2(3) 2 2 ? C8 Ru2 C7 67.8(3) . 2 ? C8 Ru2 C7 38.0(3) 2 2 ? C7 Ru2 C7 37.4(4) . 2 ? C9 Ru2 Ru3 107.5(2) . . ? C9 Ru2 Ru3 107.5(2) 2 . ? C8 Ru2 Ru3 128.6(2) . . ? C8 Ru2 Ru3 128.6(2) 2 . ? C7 Ru2 Ru3 161.3(2) . . ? C7 Ru2 Ru3 161.3(2) 2 . ? C9 Ru2 Ru1 161.2(2) . 2 ? C9 Ru2 Ru1 129.0(2) 2 2 ? C8 Ru2 Ru1 161.3(2) . 2 ? C8 Ru2 Ru1 107.7(2) 2 2 ? C7 Ru2 Ru1 128.0(2) . 2 ? C7 Ru2 Ru1 107.1(2) 2 2 ? Ru3 Ru2 Ru1 60.45(2) . 2 ? C9 Ru2 Ru1 129.0(2) . . ? C9 Ru2 Ru1 161.2(2) 2 . ? C8 Ru2 Ru1 107.7(2) . . ? C8 Ru2 Ru1 161.3(2) 2 . ? C7 Ru2 Ru1 107.1(2) . . ? C7 Ru2 Ru1 128.0(2) 2 . ? Ru3 Ru2 Ru1 60.45(2) . . ? Ru1 Ru2 Ru1 60.20(3) 2 . ? O1 Ru3 C12 108.6(3) . 2 ? O1 Ru3 C12 108.6(3) . . ? C12 Ru3 C12 67.5(5) 2 . ? O1 Ru3 C11 141.4(2) . 2 ? C12 Ru3 C11 38.9(3) 2 2 ? C12 Ru3 C11 80.4(3) . 2 ? O1 Ru3 C11 141.4(2) . . ? C12 Ru3 C11 80.4(3) 2 . ? C12 Ru3 C11 38.9(3) . . ? C11 Ru3 C11 66.9(5) 2 . ? O1 Ru3 C13 97.0(4) . . ? C12 Ru3 C13 36.8(2) 2 . ? C12 Ru3 C13 36.8(2) . . ? C11 Ru3 C13 67.5(3) 2 . ? C11 Ru3 C13 67.5(3) . . ? O1 Ru3 C10 175.0(4) . . ? C12 Ru3 C10 67.4(3) 2 . ? C12 Ru3 C10 67.4(3) . . ? C11 Ru3 C10 36.4(2) 2 . ? C11 Ru3 C10 36.4(2) . . ? C13 Ru3 C10 78.0(4) . . ? O1 Ru3 Ru2 90.8(2) . . ? C12 Ru3 Ru2 139.8(2) 2 . ? C12 Ru3 Ru2 139.8(2) . . ? C11 Ru3 Ru2 106.2(2) 2 . ? C11 Ru3 Ru2 106.2(2) . . ? C13 Ru3 Ru2 172.2(3) . . ? C10 Ru3 Ru2 94.2(3) . . ? O1 Ru3 Ru1 45.50(15) . 2 ? C12 Ru3 Ru1 109.7(2) 2 2 ? C12 Ru3 Ru1 153.1(2) . 2 ? C11 Ru3 Ru1 114.9(2) 2 2 ? C11 Ru3 Ru1 166.3(2) . 2 ? C13 Ru3 Ru1 126.2(2) . 2 ? C10 Ru3 Ru1 138.0(2) . 2 ? Ru2 Ru3 Ru1 60.06(2) . 2 ? O1 Ru3 Ru1 45.50(15) . . ? C12 Ru3 Ru1 153.1(2) 2 . ? C12 Ru3 Ru1 109.7(2) . . ? C11 Ru3 Ru1 166.3(2) 2 . ? C11 Ru3 Ru1 114.9(2) . . ? C13 Ru3 Ru1 126.2(2) . . ? C10 Ru3 Ru1 138.0(2) . . ? Ru2 Ru3 Ru1 60.06(2) . . ? Ru1 Ru3 Ru1 59.94(3) 2 . ? Ru1 O1 Ru1 88.9(3) . 2 ? Ru1 O1 Ru3 88.7(3) . . ? Ru1 O1 Ru3 88.7(3) 2 . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C6 C1 C2 C3 -0.4(13) . . . . ? Ru1 C1 C2 C3 56.6(7) . . . . ? C6 C1 C2 Ru1 -57.0(7) . . . . ? C1 C2 C3 C4 -4.2(13) . . . . ? Ru1 C2 C3 C4 51.0(7) . . . . ? C1 C2 C3 Ru1 -55.3(7) . . . . ? C2 C3 C4 C5 3.8(12) . . . . ? Ru1 C3 C4 C5 54.7(7) . . . . ? C2 C3 C4 Ru1 -50.9(7) . . . . ? C3 C4 C5 C6 1.4(13) . . . . ? Ru1 C4 C5 C6 57.2(8) . . . . ? C3 C4 C5 Ru1 -55.8(7) . . . . ? C4 C5 C6 C1 -6.0(13) . . . . ? Ru1 C5 C6 C1 50.0(8) . . . . ? C4 C5 C6 Ru1 -56.0(7) . . . . ? C2 C1 C6 C5 5.6(13) . . . . ? Ru1 C1 C6 C5 -50.3(8) . . . . ? C2 C1 C6 Ru1 55.9(7) . . . . ? C7 C7 C8 C9 0.9(9) 2 . . . ? Ru2 C7 C8 C9 -53.3(6) . . . . ? C7 C7 C8 Ru2 54.2(3) 2 . . . ? C7 C8 C9 C9 -0.9(9) . . . 2 ? Ru2 C8 C9 C9 -54.3(3) . . . 2 ? C7 C8 C9 Ru2 53.4(6) . . . . ? C11 C10 C11 C12 -5.3(16) 2 . . . ? Ru3 C10 C11 C12 -55.2(7) . . . . ? C11 C10 C11 Ru3 49.9(10) 2 . . . ? C10 C11 C12 C13 0.0(12) . . . . ? Ru3 C11 C12 C13 -56.6(7) . . . . ? C10 C11 C12 Ru3 56.6(8) . . . . ? C11 C12 C13 C12 5.3(15) . . . 2 ? Ru3 C12 C13 C12 -50.4(9) . . . 2 ? C11 C12 C13 Ru3 55.8(6) . . . . ? C6 C1 Ru1 O1 173.1(5) . . . . ? C2 C1 Ru1 O1 42.1(8) . . . . ? C6 C1 Ru1 C5 27.3(5) . . . . ? C2 C1 Ru1 C5 -103.8(6) . . . . ? C6 C1 Ru1 C2 131.0(8) . . . . ? C6 C1 Ru1 C4 65.3(5) . . . . ? C2 C1 Ru1 C4 -65.7(6) . . . . ? C6 C1 Ru1 C3 101.5(6) . . . . ? C2 C1 Ru1 C3 -29.5(6) . . . . ? C2 C1 Ru1 C6 -131.0(8) . . . . ? C6 C1 Ru1 Ru2 -73.3(5) . . . . ? C2 C1 Ru1 Ru2 155.7(5) . . . . ? C6 C1 Ru1 Ru1 -78.3(13) . . . 2 ? C2 C1 Ru1 Ru1 150.6(9) . . . 2 ? C6 C1 Ru1 Ru3 -137.3(4) . . . . ? C2 C1 Ru1 Ru3 91.6(5) . . . . ? C6 C5 Ru1 O1 -171.1(5) . . . . ? C4 C5 Ru1 O1 -40.0(8) . . . . ? C6 C5 Ru1 C1 -27.9(5) . . . . ? C4 C5 Ru1 C1 103.2(6) . . . . ? C6 C5 Ru1 C2 -65.5(5) . . . . ? C4 C5 Ru1 C2 65.6(6) . . . . ? C6 C5 Ru1 C4 -131.1(8) . . . . ? C6 C5 Ru1 C3 -101.5(6) . . . . ? C4 C5 Ru1 C3 29.6(6) . . . . ? C4 C5 Ru1 C6 131.1(8) . . . . ? C6 C5 Ru1 Ru2 75.3(5) . . . . ? C4 C5 Ru1 Ru2 -153.6(5) . . . . ? C6 C5 Ru1 Ru1 139.3(5) . . . 2 ? C4 C5 Ru1 Ru1 -89.6(6) . . . 2 ? C6 C5 Ru1 Ru3 70.3(12) . . . . ? C4 C5 Ru1 Ru3 -158.7(8) . . . . ? C3 C2 Ru1 O1 76.6(6) . . . . ? C1 C2 Ru1 O1 -152.8(5) . . . . ? C3 C2 Ru1 C1 -130.6(8) . . . . ? C3 C2 Ru1 C5 -65.4(6) . . . . ? C1 C2 Ru1 C5 65.1(6) . . . . ? C3 C2 Ru1 C4 -27.5(5) . . . . ? C1 C2 Ru1 C4 103.1(6) . . . . ? C1 C2 Ru1 C3 130.6(8) . . . . ? C3 C2 Ru1 C6 -101.1(6) . . . . ? C1 C2 Ru1 C6 29.5(5) . . . . ? C3 C2 Ru1 Ru2 -169.4(4) . . . . ? C1 C2 Ru1 Ru2 -38.8(8) . . . . ? C3 C2 Ru1 Ru1 61.7(8) . . . 2 ? C1 C2 Ru1 Ru1 -167.7(4) . . . 2 ? C3 C2 Ru1 Ru3 125.0(5) . . . . ? C1 C2 Ru1 Ru3 -104.4(5) . . . . ? C3 C4 Ru1 O1 -74.0(6) . . . . ? C5 C4 Ru1 O1 155.5(5) . . . . ? C3 C4 Ru1 C1 65.0(5) . . . . ? C5 C4 Ru1 C1 -65.5(6) . . . . ? C3 C4 Ru1 C5 130.5(8) . . . . ? C3 C4 Ru1 C2 27.3(5) . . . . ? C5 C4 Ru1 C2 -103.3(6) . . . . ? C5 C4 Ru1 C3 -130.5(8) . . . . ? C3 C4 Ru1 C6 101.6(6) . . . . ? C5 C4 Ru1 C6 -29.0(5) . . . . ? C3 C4 Ru1 Ru2 171.2(4) . . . . ? C5 C4 Ru1 Ru2 40.7(7) . . . . ? C3 C4 Ru1 Ru1 -122.5(5) . . . 2 ? C5 C4 Ru1 Ru1 107.0(5) . . . 2 ? C3 C4 Ru1 Ru3 -61.3(9) . . . . ? C5 C4 Ru1 Ru3 168.2(5) . . . . ? C2 C3 Ru1 O1 -110.9(5) . . . . ? C4 C3 Ru1 O1 114.1(5) . . . . ? C2 C3 Ru1 C1 30.7(6) . . . . ? C4 C3 Ru1 C1 -104.3(6) . . . . ? C2 C3 Ru1 C5 104.2(6) . . . . ? C4 C3 Ru1 C5 -30.8(5) . . . . ? C4 C3 Ru1 C2 -134.9(8) . . . . ? C2 C3 Ru1 C4 134.9(8) . . . . ? C2 C3 Ru1 C6 67.9(6) . . . . ? C4 C3 Ru1 C6 -67.1(6) . . . . ? C2 C3 Ru1 Ru2 77(2) . . . . ? C4 C3 Ru1 Ru2 -58(2) . . . . ? C2 C3 Ru1 Ru1 -149.3(4) . . . 2 ? C4 C3 Ru1 Ru1 75.7(6) . . . 2 ? C2 C3 Ru1 Ru3 -73.3(6) . . . . ? C4 C3 Ru1 Ru3 151.7(4) . . . . ? C5 C6 Ru1 O1 80(3) . . . . ? C1 C6 Ru1 O1 -54(3) . . . . ? C5 C6 Ru1 C1 134.6(8) . . . . ? C1 C6 Ru1 C5 -134.6(8) . . . . ? C5 C6 Ru1 C2 104.2(6) . . . . ? C1 C6 Ru1 C2 -30.3(5) . . . . ? C5 C6 Ru1 C4 30.6(6) . . . . ? C1 C6 Ru1 C4 -104.0(6) . . . . ? C5 C6 Ru1 C3 67.5(6) . . . . ? C1 C6 Ru1 C3 -67.0(5) . . . . ? C5 C6 Ru1 Ru2 -111.4(5) . . . . ? C1 C6 Ru1 Ru2 114.1(5) . . . . ? C5 C6 Ru1 Ru1 -63.4(6) . . . 2 ? C1 C6 Ru1 Ru1 162.0(4) . . . 2 ? C5 C6 Ru1 Ru3 -160.2(4) . . . . ? C1 C6 Ru1 Ru3 65.2(6) . . . . ? C8 C9 Ru2 C9 -132.5(4) . . . 2 ? C9 C9 Ru2 C8 132.5(4) 2 . . . ? C9 C9 Ru2 C8 29.2(3) 2 . . 2 ? C8 C9 Ru2 C8 -103.3(6) . . . 2 ? C9 C9 Ru2 C7 103.3(3) 2 . . . ? C8 C9 Ru2 C7 -29.1(5) . . . . ? C9 C9 Ru2 C7 66.4(2) 2 . . 2 ? C8 C9 Ru2 C7 -66.0(5) . . . 2 ? C9 C9 Ru2 Ru3 -96.03(10) 2 . . . ? C8 C9 Ru2 Ru3 131.5(4) . . . . ? C9 C9 Ru2 Ru1 -48.8(6) 2 . . 2 ? C8 C9 Ru2 Ru1 178.8(5) . . . 2 ? C9 C9 Ru2 Ru1 -161.8(2) 2 . . . ? C8 C9 Ru2 Ru1 65.7(5) . . . . ? C7 C8 Ru2 C9 -132.7(7) . . . . ? C9 C8 Ru2 C9 28.7(4) . . . 2 ? C7 C8 Ru2 C9 -104.0(5) . . . 2 ? C9 C8 Ru2 C8 65.8(5) . . . 2 ? C7 C8 Ru2 C8 -66.9(5) . . . 2 ? C9 C8 Ru2 C7 132.7(7) . . . . ? C9 C8 Ru2 C7 103.5(5) . . . 2 ? C7 C8 Ru2 C7 -29.3(4) . . . 2 ? C9 C8 Ru2 Ru3 -66.0(5) . . . . ? C7 C8 Ru2 Ru3 161.3(4) . . . . ? C9 C8 Ru2 Ru1 -178.8(5) . . . 2 ? C7 C8 Ru2 Ru1 48.5(10) . . . 2 ? C9 C8 Ru2 Ru1 -131.9(4) . . . . ? C7 C8 Ru2 Ru1 95.4(5) . . . . ? C7 C7 Ru2 C9 -103.0(3) 2 . . . ? C8 C7 Ru2 C9 28.8(5) . . . . ? C7 C7 Ru2 C9 -66.6(2) 2 . . 2 ? C8 C7 Ru2 C9 65.2(5) . . . 2 ? C7 C7 Ru2 C8 -131.8(4) 2 . . . ? C7 C7 Ru2 C8 -29.7(3) 2 . . 2 ? C8 C7 Ru2 C8 102.1(7) . . . 2 ? C8 C7 Ru2 C7 131.8(4) . . . 2 ? C7 C7 Ru2 Ru3 176.8(7) 2 . . . ? C8 C7 Ru2 Ru3 -51.4(9) . . . . ? C7 C7 Ru2 Ru1 65.96(15) 2 . . 2 ? C8 C7 Ru2 Ru1 -162.2(4) . . . 2 ? C7 C7 Ru2 Ru1 131.16(13) 2 . . . ? C8 C7 Ru2 Ru1 -97.0(5) . . . . ? O1 Ru1 Ru2 C9 124.6(3) . . . . ? C1 Ru1 Ru2 C9 -18.8(4) . . . . ? C5 Ru1 Ru2 C9 -89.4(3) . . . . ? C2 Ru1 Ru2 C9 5.3(5) . . . . ? C4 Ru1 Ru2 C9 -114.4(5) . . . . ? C3 Ru1 Ru2 C9 -63(2) . . . . ? C6 Ru1 Ru2 C9 -54.3(3) . . . . ? Ru1 Ru1 Ru2 C9 160.0(3) 2 . . . ? Ru3 Ru1 Ru2 C9 89.2(3) . . . . ? O1 Ru1 Ru2 C9 89.0(7) . . . 2 ? C1 Ru1 Ru2 C9 -54.3(7) . . . 2 ? C5 Ru1 Ru2 C9 -124.9(7) . . . 2 ? C2 Ru1 Ru2 C9 -30.2(8) . . . 2 ? C4 Ru1 Ru2 C9 -149.9(7) . . . 2 ? C3 Ru1 Ru2 C9 -99(2) . . . 2 ? C6 Ru1 Ru2 C9 -89.8(7) . . . 2 ? Ru1 Ru1 Ru2 C9 124.5(6) 2 . . 2 ? Ru3 Ru1 Ru2 C9 53.7(6) . . . 2 ? O1 Ru1 Ru2 C8 160.2(3) . . . . ? C1 Ru1 Ru2 C8 16.9(3) . . . . ? C5 Ru1 Ru2 C8 -53.7(3) . . . . ? C2 Ru1 Ru2 C8 41.0(5) . . . . ? C4 Ru1 Ru2 C8 -78.8(4) . . . . ? C3 Ru1 Ru2 C8 . . . . . ? Ru1 Ru1 Ru2 C7 -89.0(3) 2 . . 2 ? Ru3 Ru1 Ru2 C7 -159.8(3) . . . 2 ? O1 Ru1 Ru2 Ru3 35.40(18) . . . . ? C1 Ru1 Ru2 Ru3 -108.0(2) . . . . ? C5 Ru1 Ru2 Ru3 -178.6(2) . . . . ? C2 Ru1 Ru2 Ru3 -83.9(4) . . . . ? C4 Ru1 Ru2 Ru3 156.4(4) . . . . ? C3 Ru1 Ru2 Ru3 -153(2) . . . . ? C6 Ru1 Ru2 Ru3 -143.5(2) . . . . ? Ru1 Ru1 Ru2 Ru3 70.816(16) 2 . . . ? O1 Ru1 Ru2 Ru1 -35.42(18) . . . 2 ? C1 Ru1 Ru2 Ru1 -178.8(2) . . . 2 ? C5 Ru1 Ru2 Ru1 110.6(2) . . . 2 ? C2 Ru1 Ru2 Ru1 -154.7(4) . . . 2 ? C4 Ru1 Ru2 Ru1 85.6(4) . . . 2 ? C3 Ru1 Ru2 Ru1 137(2) . . . 2 ? C6 Ru1 Ru2 Ru1 145.7(2) . . . 2 ? Ru3 Ru1 Ru2 Ru1 -70.816(16) . . . 2 ? C13 C12 Ru3 O1 -76.4(6) . . . . ? C11 C12 Ru3 O1 153.9(5) . . . . ? C13 C12 Ru3 C12 26.6(6) . . . 2 ? C11 C12 Ru3 C12 -103.1(5) . . . 2 ? C13 C12 Ru3 C11 64.9(6) . . . 2 ? C11 C12 Ru3 C11 -64.9(6) . . . 2 ? C13 C12 Ru3 C11 129.8(8) . . . . ? C11 C12 Ru3 C13 -129.8(8) . . . . ? C13 C12 Ru3 C10 100.5(6) . . . . ? C11 C12 Ru3 C10 -29.3(5) . . . . ? C13 C12 Ru3 Ru2 168.8(5) . . . . ? C11 C12 Ru3 Ru2 39.0(6) . . . . ? C13 C12 Ru3 Ru1 -62.8(8) . . . 2 ? C11 C12 Ru3 Ru1 167.5(4) . . . 2 ? C13 C12 Ru3 Ru1 -124.7(5) . . . . ? C11 C12 Ru3 Ru1 105.6(5) . . . . ? C10 C11 Ru3 O1 -172.5(6) . . . . ? C12 C11 Ru3 O1 -42.1(7) . . . . ? C10 C11 Ru3 C12 -64.6(6) . . . 2 ? C12 C11 Ru3 C12 65.9(6) . . . 2 ? C10 C11 Ru3 C12 -130.4(8) . . . . ? C10 C11 Ru3 C11 -26.5(6) . . . 2 ? C12 C11 Ru3 C11 104.0(5) . . . 2 ? C10 C11 Ru3 C13 -100.5(6) . . . . ? C12 C11 Ru3 C13 29.9(5) . . . . ? C12 C11 Ru3 C10 130.4(8) . . . . ? C10 C11 Ru3 Ru2 74.6(6) . . . . ? C12 C11 Ru3 Ru2 -154.9(4) . . . . ? C10 C11 Ru3 Ru1 74.0(12) . . . 2 ? C12 C11 Ru3 Ru1 -155.5(8) . . . 2 ? C10 C11 Ru3 Ru1 138.6(5) . . . . ? C12 C11 Ru3 Ru1 -90.9(5) . . . . ? C12 C13 Ru3 O1 -111.9(5) 2 . . . ? C12 C13 Ru3 O1 111.9(5) . . . . ? C12 C13 Ru3 C12 -136.2(10) . . . 2 ? C12 C13 Ru3 C12 136.2(10) 2 . . . ? C12 C13 Ru3 C11 31.5(5) 2 . . 2 ? C12 C13 Ru3 C11 -104.8(6) . . . 2 ? C12 C13 Ru3 C11 104.8(6) 2 . . . ? C12 C13 Ru3 C11 -31.5(5) . . . . ? C12 C13 Ru3 C10 68.1(5) 2 . . . ? C12 C13 Ru3 C10 -68.1(5) . . . . ? C12 C13 Ru3 Ru2 68.1(5) 2 . . . ? C12 C13 Ru3 Ru2 -68.1(5) . . . . ? C12 C13 Ru3 Ru1 -73.6(6) 2 . . 2 ? C12 C13 Ru3 Ru1 150.1(4) . . . 2 ? C12 C13 Ru3 Ru1 -150.1(4) 2 . . . ? C12 C13 Ru3 Ru1 73.6(6) . . . . ? C11 C10 Ru3 O1 -68.2(5) 2 . . . ? C11 C10 Ru3 O1 68.2(5) . . . . ? C11 C10 Ru3 C12 -31.2(5) 2 . . 2 ? C11 C10 Ru3 C12 105.2(6) . . . 2 ? C11 C10 Ru3 C12 -105.2(6) 2 . . . ? C11 C10 Ru3 C12 31.2(5) . . . . ? C11 C10 Ru3 C11 136.3(11) . . . 2 ? C11 C10 Ru3 C11 -136.3(11) 2 . . . ? C11 C10 Ru3 C13 -68.2(5) 2 . . . ? C11 C10 Ru3 C13 68.2(5) . . . . ? C11 C10 Ru3 Ru2 111.8(5) 2 . . . ? C11 C10 Ru3 Ru2 -111.8(5) . . . . ? C11 C10 Ru3 Ru1 63.6(7) 2 . . 2 ? C11 C10 Ru3 Ru1 -160.1(4) . . . 2 ? C11 C10 Ru3 Ru1 160.1(4) 2 . . . ? C11 C10 Ru3 Ru1 -63.6(7) . . . . ? C9 Ru2 Ru3 O1 -160.6(2) . . . . ? C9 Ru2 Ru3 O1 160.6(2) 2 . . . ? C8 Ru2 Ru3 O1 -124.9(3) . . . . ? C8 Ru2 Ru3 O1 124.9(3) 2 . . . ? C7 Ru2 Ru3 O1 -87.0(7) . . . . ? C7 Ru2 Ru3 O1 87.0(7) 2 . . . ? Ru1 Ru2 Ru3 O1 35.203(15) 2 . . . ? Ru1 Ru2 Ru3 O1 -35.203(15) . . . . ? C9 Ru2 Ru3 C12 78.7(4) . . . 2 ? C9 Ru2 Ru3 C12 39.9(4) 2 . . 2 ? C8 Ru2 Ru3 C12 114.4(4) . . . 2 ? C8 Ru2 Ru3 C12 4.2(5) 2 . . 2 ? C7 Ru2 Ru3 C12 152.3(8) . . . 2 ? C7 Ru2 Ru3 C12 -33.7(8) 2 . . 2 ? Ru1 Ru2 Ru3 C12 -85.5(3) 2 . . 2 ? Ru1 Ru2 Ru3 C12 -155.9(3) . . . 2 ? C9 Ru2 Ru3 C12 -39.9(4) . . . . ? C9 Ru2 Ru3 C12 -78.7(4) 2 . . . ? C8 Ru2 Ru3 C12 -4.2(5) . . . . ? C8 Ru2 Ru3 C12 -114.4(4) 2 . . . ? C7 Ru2 Ru3 C12 33.7(8) . . . . ? C7 Ru2 Ru3 C12 -152.3(8) 2 . . . ? Ru1 Ru2 Ru3 C12 155.9(3) 2 . . . ? Ru1 Ru2 Ru3 C12 85.5(3) . . . . ? C9 Ru2 Ru3 C11 54.4(3) . . . 2 ? C9 Ru2 Ru3 C11 15.7(3) 2 . . 2 ? C8 Ru2 Ru3 C11 90.1(4) . . . 2 ? C8 Ru2 Ru3 C11 -20.1(4) 2 . . 2 ? C7 Ru2 Ru3 C11 128.1(7) . . . 2 ? C7 Ru2 Ru3 C11 -58.0(7) 2 . . 2 ? Ru1 Ru2 Ru3 C11 -109.8(2) 2 . . 2 ? Ru1 Ru2 Ru3 C11 179.8(2) . . . 2 ? C9 Ru2 Ru3 C11 -15.7(3) . . . . ? C9 Ru2 Ru3 C11 -54.4(3) 2 . . . ? C8 Ru2 Ru3 C11 20.1(4) . . . . ? C8 Ru2 Ru3 C11 -90.1(4) 2 . . . ? C7 Ru2 Ru3 C11 58.0(7) . . . . ? C7 Ru2 Ru3 C11 -128.1(7) 2 . . . ? Ru1 Ru2 Ru3 C11 -179.8(2) 2 . . . ? Ru1 Ru2 Ru3 C11 109.8(2) . . . . ? C9 Ru2 Ru3 C13 19.4(2) . . . . ? C9 Ru2 Ru3 C13 -19.4(2) 2 . . . ? C8 Ru2 Ru3 C13 55.1(3) . . . . ? C8 Ru2 Ru3 C13 -55.1(3) 2 . . . ? C7 Ru2 Ru3 C13 93.0(7) . . . . ? C7 Ru2 Ru3 C13 -93.0(7) 2 . . . ? Ru1 Ru2 Ru3 C13 -144.797(17) 2 . . . ? Ru1 Ru2 Ru3 C13 144.797(16) . . . . ? C9 Ru2 Ru3 C10 19.4(2) . . . . ? C9 Ru2 Ru3 C10 -19.4(2) 2 . . . ? C8 Ru2 Ru3 C10 55.1(3) . . . . ? C8 Ru2 Ru3 C10 -55.1(3) 2 . . . ? C7 Ru2 Ru3 C10 93.0(7) . . . . ? C7 Ru2 Ru3 C10 -93.0(7) 2 . . . ? Ru1 Ru2 Ru3 C10 -144.797(15) 2 . . . ? Ru1 Ru2 Ru3 C10 144.797(15) . . . . ? C9 Ru2 Ru3 Ru1 164.2(2) . . . 2 ? C9 Ru2 Ru3 Ru1 125.4(2) 2 . . 2 ? C8 Ru2 Ru3 Ru1 -160.1(3) . . . 2 ? C8 Ru2 Ru3 Ru1 89.7(3) 2 . . 2 ? C7 Ru2 Ru3 Ru1 -122.2(7) . . . 2 ? C7 Ru2 Ru3 Ru1 51.8(7) 2 . . 2 ? Ru1 Ru2 Ru3 Ru1 -70.41(3) . . . 2 ? C9 Ru2 Ru3 Ru1 -125.4(2) . . . . ? C9 Ru2 Ru3 Ru1 -164.2(2) 2 . . . ? C8 Ru2 Ru3 Ru1 -89.7(3) . . . . ? C8 Ru2 Ru3 Ru1 160.1(3) 2 . . . ? C7 Ru2 Ru3 Ru1 -51.8(7) . . . . ? C7 Ru2 Ru3 Ru1 122.2(7) 2 . . . ? Ru1 Ru2 Ru3 Ru1 70.41(3) 2 . . . ? C1 Ru1 Ru3 O1 -136.3(3) . . . . ? C5 Ru1 Ru3 O1 131.7(10) . . . . ? C2 Ru1 Ru3 O1 -95.2(3) . . . . ? C4 Ru1 Ru3 O1 -16.9(7) . . . . ? C3 Ru1 Ru3 O1 -57.8(4) . . . . ? C6 Ru1 Ru3 O1 -173.3(4) . . . . ? Ru2 Ru1 Ru3 O1 126.1(2) . . . . ? Ru1 Ru1 Ru3 O1 55.5(2) 2 . . . ? O1 Ru1 Ru3 C12 18.2(5) . . . 2 ? C1 Ru1 Ru3 C12 -118.1(6) . . . 2 ? C5 Ru1 Ru3 C12 149.9(11) . . . 2 ? C2 Ru1 Ru3 C12 -77.0(6) . . . 2 ? C4 Ru1 Ru3 C12 1.3(8) . . . 2 ? C3 Ru1 Ru3 C12 -39.6(6) . . . 2 ? C6 Ru1 Ru3 C12 -155.1(6) . . . 2 ? Ru2 Ru1 Ru3 C12 144.3(5) . . . 2 ? Ru1 Ru1 Ru3 C12 73.7(5) 2 . . 2 ? O1 Ru1 Ru3 C12 97.1(3) . . . . ? C1 Ru1 Ru3 C12 -39.3(3) . . . . ? C5 Ru1 Ru3 C12 -131.2(10) . . . . ? C2 Ru1 Ru3 C12 1.9(4) . . . . ? C4 Ru1 Ru3 C12 80.2(7) . . . . ? C3 Ru1 Ru3 C12 39.3(4) . . . . ? C6 Ru1 Ru3 C12 -76.2(4) . . . . ? Ru2 Ru1 Ru3 C12 -136.8(2) . . . . ? Ru1 Ru1 Ru3 C12 152.6(2) 2 . . . ? O1 Ru1 Ru3 C11 -126.7(10) . . . 2 ? C1 Ru1 Ru3 C11 96.9(10) . . . 2 ? C5 Ru1 Ru3 C11 5.0(14) . . . 2 ? C2 Ru1 Ru3 C11 138.1(10) . . . 2 ? C4 Ru1 Ru3 C11 -143.6(12) . . . 2 ? C3 Ru1 Ru3 C11 175.5(10) . . . 2 ? C6 Ru1 Ru3 C11 59.9(10) . . . 2 ? Ru2 Ru1 Ru3 C11 -0.6(10) . . . 2 ? Ru1 Ru1 Ru3 C11 -71.2(10) 2 . . 2 ? O1 Ru1 Ru3 C11 138.8(3) . . . . ? C1 Ru1 Ru3 C11 2.5(3) . . . . ? C5 Ru1 Ru3 C11 -89.4(10) . . . . ? C2 Ru1 Ru3 C11 43.6(4) . . . . ? C4 Ru1 Ru3 C11 122.0(7) . . . . ? C3 Ru1 Ru3 C11 81.1(4) . . . . ? C6 Ru1 Ru3 C11 -34.5(4) . . . . ? Ru2 Ru1 Ru3 C11 -95.1(2) . . . . ? Ru1 Ru1 Ru3 C11 -165.7(2) 2 . . . ? O1 Ru1 Ru3 C13 59.5(3) . . . . ? C1 Ru1 Ru3 C13 -76.9(3) . . . . ? C5 Ru1 Ru3 C13 -168.8(10) . . . . ? C2 Ru1 Ru3 C13 -35.7(4) . . . . ? C4 Ru1 Ru3 C13 42.6(7) . . . . ? C3 Ru1 Ru3 C13 1.7(4) . . . . ? C6 Ru1 Ru3 C13 -113.9(4) . . . . ? Ru2 Ru1 Ru3 C13 -174.4(2) . . . . ? Ru1 Ru1 Ru3 C13 114.9(2) 2 . . . ? O1 Ru1 Ru3 C10 174.7(4) . . . . ? C1 Ru1 Ru3 C10 38.4(4) . . . . ? C5 Ru1 Ru3 C10 -53.5(10) . . . . ? C2 Ru1 Ru3 C10 79.5(4) . . . . ? C4 Ru1 Ru3 C10 157.9(7) . . . . ? C3 Ru1 Ru3 C10 117.0(5) . . . . ? C6 Ru1 Ru3 C10 1.4(5) . . . . ? Ru2 Ru1 Ru3 C10 -59.2(3) . . . . ? Ru1 Ru1 Ru3 C10 -129.8(3) 2 . . . ? O1 Ru1 Ru3 Ru2 -126.1(2) . . . . ? C1 Ru1 Ru3 Ru2 97.6(2) . . . . ? C5 Ru1 Ru3 Ru2 5.7(10) . . . . ? C2 Ru1 Ru3 Ru2 138.7(3) . . . . ? C4 Ru1 Ru3 Ru2 -142.9(6) . . . . ? C3 Ru1 Ru3 Ru2 176.1(3) . . . . ? C6 Ru1 Ru3 Ru2 60.6(3) . . . . ? Ru1 Ru1 Ru3 Ru2 -70.602(17) 2 . . . ? O1 Ru1 Ru3 Ru1 -55.5(2) . . . 2 ? C1 Ru1 Ru3 Ru1 168.2(2) . . . 2 ? C5 Ru1 Ru3 Ru1 76.3(10) . . . 2 ? C2 Ru1 Ru3 Ru1 -150.7(3) . . . 2 ? C4 Ru1 Ru3 Ru1 -72.3(6) . . . 2 ? C3 Ru1 Ru3 Ru1 -113.3(3) . . . 2 ? C6 Ru1 Ru3 Ru1 131.2(3) . . . 2 ? Ru2 Ru1 Ru3 Ru1 70.602(17) . . . 2 ? C1 Ru1 O1 Ru1 164.1(4) . . . 2 ? C5 Ru1 O1 Ru1 -73.8(5) . . . 2 ? C2 Ru1 O1 Ru1 -170.2(3) . . . 2 ? C4 Ru1 O1 Ru1 -98.9(4) . . . 2 ? C3 Ru1 O1 Ru1 -134.5(3) . . . 2 ? C6 Ru1 O1 Ru1 -147(3) . . . 2 ? Ru2 Ru1 O1 Ru1 44.6(2) . . . 2 ? Ru3 Ru1 O1 Ru1 88.7(3) . . . 2 ? C1 Ru1 O1 Ru3 75.3(5) . . . . ? C5 Ru1 O1 Ru3 -162.6(4) . . . . ? C2 Ru1 O1 Ru3 101.1(3) . . . . ? C4 Ru1 O1 Ru3 172.3(3) . . . . ? C3 Ru1 O1 Ru3 136.8(3) . . . . ? C6 Ru1 O1 Ru3 124(3) . . . . ? Ru2 Ru1 O1 Ru3 -44.13(15) . . . . ? Ru1 Ru1 O1 Ru3 -88.7(3) 2 . . . ? C12 Ru3 O1 Ru1 -171.4(3) 2 . . . ? C12 Ru3 O1 Ru1 -99.6(3) . . . . ? C11 Ru3 O1 Ru1 162.2(4) 2 . . . ? C11 Ru3 O1 Ru1 -73.3(5) . . . . ? C13 Ru3 O1 Ru1 -135.54(15) . . . . ? C10 Ru3 O1 Ru1 -135.54(15) . . . . ? Ru2 Ru3 O1 Ru1 44.46(15) . . . . ? Ru1 Ru3 O1 Ru1 88.9(3) 2 . . . ? C12 Ru3 O1 Ru1 99.6(3) 2 . . 2 ? C12 Ru3 O1 Ru1 171.4(3) . . . 2 ? C11 Ru3 O1 Ru1 73.3(5) 2 . . 2 ? C11 Ru3 O1 Ru1 -162.2(4) . . . 2 ? C13 Ru3 O1 Ru1 135.54(15) . . . 2 ? C10 Ru3 O1 Ru1 135.54(15) . . . 2 ? Ru2 Ru3 O1 Ru1 -44.46(15) . . . 2 ? Ru1 Ru3 O1 Ru1 -88.9(3) . . . 2 ? _diffrn_measured_fraction_theta_max 0.988 _diffrn_reflns_theta_full 25.94 _diffrn_measured_fraction_theta_full 0.988 _refine_diff_density_max 0.876 _refine_diff_density_min -1.087 _refine_diff_density_rms 0.171 #============================================================