Supplementary Material (ESI) for Dalton Transactions This journal is (c) The Royal Society of Chemistry 2006 data_global _journal_coden_Cambridge 222 loop_ _publ_author_name 'John D. Kennedy' 'Michael J. Carr' 'Alexander R. Hamilton McLeod' 'Michael Geoffrey' 'Stephen Londesborough' _publ_contact_author_name 'John D. Kennedy' _publ_contact_author_address ; Department of Chemistry University of Leeds Woodhouse Lane LEEDS LS2 9JT UNITED KINGDOM ; _publ_contact_author_email J.D.KENNEDY@LEEDS.AC.UK _publ_requested_journal 'Dalton Transactions' _publ_section_title ; Macropolyhedral boron-containing cluster chemistry. Metallathiaboranes from S2B17H17: isolation and characterisation of [(?6-MeC6H4isoPr)RuS2B16H16] and [(?6-MeC6H4isoPr)RuS2B15H15]. ; # Attachment 'B604964H (539 Leeds) CCDC 268502.cif' data_mc86 _database_code_depnum_ccdc_archive 'CCDC 268502' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'H17 B17 S2' _chemical_formula_sum 'H17 B17 S2' _chemical_formula_weight 265.03 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 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' H H 0.0000 0.0000 '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 6.9385(2) _cell_length_b 9.7324(3) _cell_length_c 11.6406(5) _cell_angle_alpha 100.668(2) _cell_angle_beta 97.312(2) _cell_angle_gamma 110.388(2) _cell_volume 708.23(4) _cell_formula_units_Z 2 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description block _exptl_crystal_colour Yellow _exptl_crystal_size_max 0.26 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.13 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.243 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 268 _exptl_absorpt_coefficient_mu 0.335 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.9179 _exptl_absorpt_correction_T_max 0.9577 _exptl_absorpt_process_details ; Using multiple and symmetry-related data measurements via the program SORTAV See R.H. Blessing, Acta Cryst (1995), A51, 33-38 ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'Fine-focus Sealed tube' _diffrn_radiation_collimation miracol _diffrn_radiation_polarisn_norm ? _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Nonius KappaCCD' _diffrn_radiation_detector 'CCD plate' _diffrn_measurement_method ; Detector set at 30mm from sample with different 2theta offsets 1 degree phi exposures for chi=0 degree settings 1 degree omega exposures for chi=90 degree settings ; _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 15278 _diffrn_reflns_av_R_equivalents 0.1193 _diffrn_reflns_av_sigmaI/netI 0.0726 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_theta_min 3.59 _diffrn_reflns_theta_max 27.52 _reflns_number_total 3223 _reflns_number_gt 2544 _reflns_threshold_expression >2sigma(I) _computing_data_collection ; DENZO-SMN and COLLECT (Otwinowski & Minor, 1996) ; _computing_cell_refinement ; DENZO-SMN and COLLECT (Otwinowski & Minor, 1996) ; _computing_data_reduction ; DENZO-SMN and COLLECT (Otwinowski & Minor, 1996) ; _computing_structure_solution ; SHELXS-97 (Sheldrick, 1986) ; _computing_structure_refinement ; SHELXS-97 (Sheldrick, 1986) ; _computing_molecular_graphics ; ORTEP3 for Windows (Farrugia, 1997) XSeed (Barbour, 2001) ; _computing_publication_material ; 'enCIFer (CCDC, 2002)' ; _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 'w=1/[\s^2^(Fo^2^)+(0.0683P)^2^+0.0338P] 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 3223 _refine_ls_number_parameters 240 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0631 _refine_ls_R_factor_gt 0.0450 _refine_ls_wR_factor_ref 0.1205 _refine_ls_wR_factor_gt 0.1111 _refine_ls_goodness_of_fit_ref 1.021 _refine_ls_restrained_S_all 1.021 _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 S9 S 0.66736(7) 0.15678(5) 0.34137(4) 0.02565(16) Uani 1 1 d . . . S9' S 0.09448(8) -0.28635(5) 0.04983(4) 0.03125(16) Uani 1 1 d . . . B1 B 0.4367(3) 0.2702(2) 0.15941(19) 0.0270(4) Uani 1 1 d . . . B1' B 0.0651(3) -0.2428(2) 0.31268(18) 0.0261(4) Uani 1 1 d . . . B2 B 0.2110(3) 0.2276(2) 0.22674(19) 0.0279(4) Uani 1 1 d . . . B2' B 0.2176(3) -0.0497(2) 0.36527(18) 0.0249(4) Uani 1 1 d . . . B3 B 0.2727(3) 0.0786(2) 0.14588(18) 0.0254(4) Uani 1 1 d . . . B3' B 0.3394(3) -0.1728(2) 0.30078(18) 0.0237(4) Uani 1 1 d . . . B4 B 0.5521(3) 0.1379(2) 0.16915(19) 0.0265(4) Uani 1 1 d . . . B4' B 0.1542(3) -0.3386(2) 0.20010(19) 0.0287(5) Uani 1 1 d . . . B5 B 0.6636(3) 0.3295(2) 0.2704(2) 0.0292(5) Uani 1 1 d . . . B5' B -0.0394(3) -0.1065(2) 0.2802(2) 0.0291(5) Uani 1 1 d . . . B6 B 0.4555(3) 0.3821(2) 0.3049(2) 0.0290(5) Uani 1 1 d . . . B7 B 0.1788(3) 0.0665(2) 0.27837(18) 0.0248(4) Uani 1 1 d . . . B8 B 0.3864(3) 0.0041(2) 0.25733(17) 0.0224(4) Uani 1 1 d . . . B8' B 0.3543(3) -0.1872(2) 0.15356(18) 0.0269(4) Uani 1 1 d . . . B10 B 0.5767(3) 0.3194(2) 0.41710(19) 0.0268(4) Uani 1 1 d . . . B10' B -0.0801(3) -0.2811(2) 0.1645(2) 0.0308(5) Uani 1 1 d . . . B11 B 0.2900(3) 0.2643(2) 0.38205(19) 0.0271(4) Uani 1 1 d . . . H1 H 0.446(3) 0.313(2) 0.0840(19) 0.038(6) Uiso 1 1 d . . . H1' H 0.012(3) -0.305(2) 0.3814(17) 0.030(5) Uiso 1 1 d . . . H2 H 0.075(3) 0.253(2) 0.1950(16) 0.023(5) Uiso 1 1 d . . . H2' H 0.261(3) -0.006(2) 0.4639(17) 0.029(5) Uiso 1 1 d . . . H3 H 0.172(3) 0.011(2) 0.0577(19) 0.040(6) Uiso 1 1 d . . . H3' H 0.465(3) -0.176(2) 0.3594(17) 0.029(5) Uiso 1 1 d . . . H4 H 0.631(3) 0.095(2) 0.110(2) 0.043(6) Uiso 1 1 d . . . H4' H 0.144(3) -0.446(2) 0.1989(18) 0.037(6) Uiso 1 1 d . . . H5 H 0.816(3) 0.400(2) 0.2719(16) 0.027(5) Uiso 1 1 d . . . H5' H -0.168(3) -0.100(2) 0.3183(18) 0.034(5) Uiso 1 1 d . . . H6 H 0.474(4) 0.495(3) 0.316(2) 0.050(6) Uiso 1 1 d . . . H8' H 0.486(3) -0.191(2) 0.1188(18) 0.032(5) Uiso 1 1 d . . . H10 H 0.685(4) 0.387(2) 0.493(2) 0.044(6) Uiso 1 1 d . . . H10' H -0.241(3) -0.367(2) 0.1270(18) 0.035(5) Uiso 1 1 d . . . H11 H 0.212(3) 0.307(2) 0.4413(18) 0.033(5) Uiso 1 1 d . . . H51' H -0.085(3) -0.134(2) 0.1692(19) 0.037(6) Uiso 1 1 d . . . H101 H 0.413(3) 0.228(2) 0.4432(19) 0.043(6) 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 S9 0.0240(3) 0.0221(2) 0.0285(3) 0.00438(18) 0.00364(19) 0.00748(19) S9' 0.0380(3) 0.0252(3) 0.0240(3) 0.00100(19) 0.0001(2) 0.0090(2) B1 0.0324(11) 0.0231(10) 0.0261(11) 0.0072(8) 0.0088(9) 0.0097(9) B1' 0.0248(10) 0.0231(10) 0.0280(11) 0.0053(8) 0.0060(9) 0.0066(8) B2 0.0286(11) 0.0267(10) 0.0301(11) 0.0073(9) 0.0058(9) 0.0126(9) B2' 0.0258(10) 0.0229(10) 0.0234(10) 0.0040(8) 0.0056(8) 0.0068(8) B3 0.0283(10) 0.0240(10) 0.0235(10) 0.0051(8) 0.0031(8) 0.0105(8) B3' 0.0243(10) 0.0206(9) 0.0266(10) 0.0068(8) 0.0040(8) 0.0089(8) B4 0.0280(11) 0.0248(10) 0.0266(10) 0.0060(8) 0.0096(9) 0.0090(8) B4' 0.0316(11) 0.0230(10) 0.0298(11) 0.0058(9) 0.0047(9) 0.0094(9) B5 0.0323(12) 0.0205(10) 0.0342(12) 0.0072(9) 0.0100(10) 0.0079(9) B5' 0.0253(10) 0.0274(11) 0.0339(12) 0.0061(9) 0.0090(9) 0.0087(9) B6 0.0342(12) 0.0216(10) 0.0311(11) 0.0036(8) 0.0068(9) 0.0121(9) B7 0.0241(10) 0.0231(10) 0.0256(10) 0.0027(8) 0.0051(8) 0.0087(8) B8 0.0224(10) 0.0206(9) 0.0218(9) 0.0022(7) 0.0042(8) 0.0070(8) B8' 0.0317(11) 0.0221(10) 0.0269(11) 0.0037(8) 0.0063(9) 0.0112(9) B10 0.0297(11) 0.0189(9) 0.0284(11) 0.0024(8) 0.0046(9) 0.0075(8) B10' 0.0272(11) 0.0251(11) 0.0342(12) 0.0046(9) -0.0003(9) 0.0067(9) B11 0.0312(11) 0.0233(10) 0.0274(10) 0.0039(8) 0.0078(9) 0.0120(9) _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 S9 B8 1.981(2) . ? S9 B10 1.999(2) . ? S9 B4 2.011(2) . ? S9 B5 2.013(2) . ? S9' B8' 1.855(2) . ? S9' B10' 1.919(2) . ? S9' B4' 1.945(2) . ? B1 B5 1.747(3) . ? B1 B4 1.750(3) . ? B1 B3 1.779(3) . ? B1 B2 1.794(3) . ? B1 B6 1.798(3) . ? B1 H1 1.04(2) . ? B1' B2' 1.746(3) . ? B1' B4' 1.768(3) . ? B1' B10' 1.785(3) . ? B1' B5' 1.793(3) . ? B1' B3' 1.818(3) . ? B1' H1' 1.115(19) . ? B2 B7 1.735(3) . ? B2 B11 1.752(3) . ? B2 B3 1.790(3) . ? B2 B6 1.814(3) . ? B2 H2 1.091(18) . ? B2' B7 1.715(3) . ? B2' B5' 1.768(3) . ? B2' B3' 1.802(3) . ? B2' B8 1.848(3) . ? B2' H2' 1.110(19) . ? B3 B7 1.757(3) . ? B3 B4 1.787(3) . ? B3 B8 1.821(3) . ? B3 H3 1.11(2) . ? B3' B8' 1.713(3) . ? B3' B4' 1.761(3) . ? B3' B8 1.817(3) . ? B3' H3' 1.05(2) . ? B4 B5 1.847(3) . ? B4 B8 1.956(3) . ? B4 H4 1.05(2) . ? B4' B8' 1.859(3) . ? B4' B10' 1.917(3) . ? B4' H4' 1.02(2) . ? B5 B6 1.760(3) . ? B5 B10 1.891(3) . ? B5 H5 1.033(19) . ? B5' B7 1.836(3) . ? B5' B10' 1.871(3) . ? B5' H5' 1.07(2) . ? B5' H51' 1.24(2) . ? B6 B10 1.777(3) . ? B6 B11 1.779(3) . ? B6 H6 1.04(2) . ? B7 B8 1.774(3) . ? B7 B11 1.905(3) . ? B8 B8' 1.946(3) . ? B8' H8' 1.05(2) . ? B10 B11 1.838(3) . ? B10 H10 1.03(2) . ? B10 H101 1.28(2) . ? B10' H10' 1.11(2) . ? B10' H51' 1.43(2) . ? B11 H11 1.04(2) . ? B11 H101 1.23(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 B8 S9 B10 98.25(8) . . ? B8 S9 B4 58.65(8) . . ? B10 S9 B4 98.69(9) . . ? B8 S9 B5 99.25(9) . . ? B10 S9 B5 56.24(9) . . ? B4 S9 B5 54.66(9) . . ? B8' S9' B10' 98.35(9) . . ? B8' S9' B4' 58.51(9) . . ? B10' S9' B4' 59.49(9) . . ? B5 B1 B4 63.77(12) . . ? B5 B1 B3 111.48(15) . . ? B4 B1 B3 60.85(11) . . ? B5 B1 B2 109.28(15) . . ? B4 B1 B2 110.14(14) . . ? B3 B1 B2 60.12(11) . . ? B5 B1 B6 59.48(12) . . ? B4 B1 B6 111.32(15) . . ? B3 B1 B6 109.45(14) . . ? B2 B1 B6 60.65(12) . . ? B5 B1 H1 118.8(11) . . ? B4 B1 H1 116.2(12) . . ? B3 B1 H1 119.9(11) . . ? B2 B1 H1 123.6(12) . . ? B6 B1 H1 123.1(11) . . ? B2' B1' B4' 114.33(14) . . ? B2' B1' B10' 110.12(14) . . ? B4' B1' B10' 65.32(12) . . ? B2' B1' B5' 59.94(12) . . ? B4' B1' B5' 119.18(15) . . ? B10' B1' B5' 63.07(12) . . ? B2' B1' B3' 60.70(11) . . ? B4' B1' B3' 58.81(11) . . ? B10' B1' B3' 104.96(14) . . ? B5' B1' B3' 107.32(13) . . ? B2' B1' H1' 116.4(10) . . ? B4' B1' H1' 115.1(10) . . ? B10' B1' H1' 125.6(10) . . ? B5' B1' H1' 120.1(10) . . ? B3' B1' H1' 121.4(10) . . ? B7 B2 B11 66.21(12) . . ? B7 B2 B3 59.76(11) . . ? B11 B2 B3 113.42(15) . . ? B7 B2 B1 108.71(14) . . ? B11 B2 B1 110.05(16) . . ? B3 B2 B1 59.52(11) . . ? B7 B2 B6 111.48(15) . . ? B11 B2 B6 59.83(12) . . ? B3 B2 B6 108.28(14) . . ? B1 B2 B6 59.80(12) . . ? B7 B2 H2 120.7(9) . . ? B11 B2 H2 116.1(10) . . ? B3 B2 H2 123.4(10) . . ? B1 B2 H2 122.0(9) . . ? B6 B2 H2 119.2(9) . . ? B7 B2' B1' 117.04(15) . . ? B7 B2' B5' 63.62(12) . . ? B1' B2' B5' 61.34(12) . . ? B7 B2' B3' 113.89(14) . . ? B1' B2' B3' 61.63(11) . . ? B5' B2' B3' 109.11(14) . . ? B7 B2' B8 59.56(11) . . ? B1' B2' B8 107.13(14) . . ? B5' B2' B8 103.31(14) . . ? B3' B2' B8 59.67(11) . . ? B7 B2' H2' 118.9(10) . . ? B1' B2' H2' 115.8(10) . . ? B5' B2' H2' 123.7(10) . . ? B3' B2' H2' 116.8(10) . . ? B8 B2' H2' 127.0(10) . . ? B7 B3 B1 108.42(14) . . ? B7 B3 B4 112.86(14) . . ? B1 B3 B4 58.77(11) . . ? B7 B3 B2 58.58(11) . . ? B1 B3 B2 60.35(11) . . ? B4 B3 B2 108.63(14) . . ? B7 B3 B8 59.40(11) . . ? B1 B3 B8 109.95(14) . . ? B4 B3 B8 65.63(11) . . ? B2 B3 B8 106.40(14) . . ? B7 B3 H3 121.4(11) . . ? B1 B3 H3 118.3(11) . . ? B4 B3 H3 120.6(11) . . ? B2 B3 H3 118.6(11) . . ? B8 B3 H3 125.3(11) . . ? B8' B3' B4' 64.68(12) . . ? B8' B3' B2' 117.42(14) . . ? B4' B3' B2' 111.92(15) . . ? B8' B3' B8 66.84(11) . . ? B4' B3' B8 117.21(14) . . ? B2' B3' B8 61.43(11) . . ? B8' B3' B1' 109.45(15) . . ? B4' B3' B1' 59.17(12) . . ? B2' B3' B1' 57.68(11) . . ? B8 B3' B1' 105.47(13) . . ? B8' B3' H3' 117.9(11) . . ? B4' B3' H3' 121.3(10) . . ? B2' B3' H3' 114.7(11) . . ? B8 B3' H3' 115.5(10) . . ? B1' B3' H3' 126.1(10) . . ? B1 B4 B3 60.38(12) . . ? B1 B4 B5 58.05(12) . . ? B3 B4 B5 106.61(14) . . ? B1 B4 B8 105.30(13) . . ? B3 B4 B8 58.02(10) . . ? B5 B4 B8 106.23(13) . . ? B1 B4 S9 109.89(13) . . ? B3 B4 S9 108.97(12) . . ? B5 B4 S9 62.70(9) . . ? B8 B4 S9 59.89(8) . . ? B1 B4 H4 129.8(12) . . ? B3 B4 H4 124.3(12) . . ? B5 B4 H4 124.4(12) . . ? B8 B4 H4 118.2(12) . . ? S9 B4 H4 112.9(12) . . ? B3' B4' B1' 62.02(12) . . ? B3' B4' B8' 56.40(11) . . ? B1' B4' B8' 105.28(14) . . ? B3' B4' B10' 101.87(14) . . ? B1' B4' B10' 57.76(12) . . ? B8' B4' B10' 98.29(13) . . ? B3' B4' S9' 106.91(12) . . ? B1' B4' S9' 110.56(13) . . ? B8' B4' S9' 58.34(9) . . ? B10' B4' S9' 59.58(9) . . ? B3' B4' H4' 125.5(12) . . ? B1' B4' H4' 119.4(12) . . ? B8' B4' H4' 129.0(11) . . ? B10' B4' H4' 125.2(11) . . ? S9' B4' H4' 119.3(12) . . ? B1 B5 B6 61.69(13) . . ? B1 B5 B4 58.17(12) . . ? B6 B5 B4 108.61(15) . . ? B1 B5 B10 107.11(15) . . ? B6 B5 B10 58.13(12) . . ? B4 B5 B10 108.95(13) . . ? B1 B5 S9 109.93(12) . . ? B6 B5 S9 110.11(13) . . ? B4 B5 S9 62.64(9) . . ? B10 B5 S9 61.52(9) . . ? B1 B5 H5 129.6(10) . . ? B6 B5 H5 127.9(11) . . ? B4 B5 H5 119.0(10) . . ? B10 B5 H5 118.7(10) . . ? S9 B5 H5 109.7(11) . . ? B2' B5' B1' 58.73(11) . . ? B2' B5' B7 56.78(11) . . ? B1' B5' B7 108.84(14) . . ? B2' B5' B10' 105.35(14) . . ? B1' B5' B10' 58.26(11) . . ? B7 B5' B10' 116.37(15) . . ? B2' B5' H5' 123.3(11) . . ? B1' B5' H5' 117.9(11) . . ? B7 B5' H5' 120.3(11) . . ? B10' B5' H5' 118.9(11) . . ? B2' B5' H51' 124.7(10) . . ? B1' B5' H51' 105.7(10) . . ? B7 B5' H51' 88.3(10) . . ? B10' B5' H51' 49.9(10) . . ? H5' B5' H51' 110.9(15) . . ? B5 B6 B10 64.64(12) . . ? B5 B6 B11 114.25(15) . . ? B10 B6 B11 62.27(12) . . ? B5 B6 B1 58.82(12) . . ? B10 B6 B1 109.97(15) . . ? B11 B6 B1 108.63(14) . . ? B5 B6 B2 107.85(15) . . ? B10 B6 B2 107.67(14) . . ? B11 B6 B2 58.36(12) . . ? B1 B6 B2 59.56(12) . . ? B5 B6 H6 118.6(13) . . ? B10 B6 H6 121.6(13) . . ? B11 B6 H6 120.9(12) . . ? B1 B6 H6 119.9(12) . . ? B2 B6 H6 122.4(13) . . ? B2' B7 B2 160.71(17) . . ? B2' B7 B3 123.19(15) . . ? B2 B7 B3 61.66(12) . . ? B2' B7 B8 63.97(11) . . ? B2 B7 B8 110.98(14) . . ? B3 B7 B8 62.10(11) . . ? B2' B7 B5' 59.60(11) . . ? B2 B7 B5' 137.34(16) . . ? B3 B7 B5' 118.78(14) . . ? B8 B7 B5' 103.58(13) . . ? B2' B7 B11 105.53(14) . . ? B2 B7 B11 57.31(11) . . ? B3 B7 B11 107.85(13) . . ? B8 B7 B11 109.55(13) . . ? B5' B7 B11 131.49(15) . . ? B7 B8 B3' 110.38(13) . . ? B7 B8 B3 58.50(11) . . ? B3' B8 B3 139.68(15) . . ? B7 B8 B2' 56.47(11) . . ? B3' B8 B2' 58.89(11) . . ? B3 B8 B2' 112.65(14) . . ? B7 B8 B8' 125.14(14) . . ? B3' B8 B8' 54.03(10) . . ? B3 B8 B8' 98.20(13) . . ? B2' B8 B8' 104.66(12) . . ? B7 B8 B4 104.62(13) . . ? B3' B8 B4 143.73(14) . . ? B3 B8 B4 56.35(11) . . ? B2' B8 B4 156.62(14) . . ? B8' B8 B4 97.68(12) . . ? B7 B8 S9 113.35(12) . . ? B3' B8 S9 110.71(12) . . ? B3 B8 S9 108.91(11) . . ? B2' B8 S9 110.59(12) . . ? B8' B8 S9 121.35(12) . . ? B4 B8 S9 61.46(8) . . ? B3' B8' S9' 113.17(13) . . ? B3' B8' B4' 58.92(11) . . ? S9' B8' B4' 63.15(10) . . ? B3' B8' B8 59.14(11) . . ? S9' B8' B8 114.02(13) . . ? B4' B8' B8 106.76(13) . . ? B3' B8' H8' 124.5(11) . . ? S9' B8' H8' 116.5(11) . . ? B4' B8' H8' 128.8(11) . . ? B8 B8' H8' 116.7(11) . . ? B6 B10 B11 58.92(12) . . ? B6 B10 B5 57.23(12) . . ? B11 B10 B5 105.66(14) . . ? B6 B10 S9 109.98(13) . . ? B11 B10 S9 112.74(12) . . ? B5 B10 S9 62.24(9) . . ? B6 B10 H10 126.3(12) . . ? B11 B10 H10 129.9(13) . . ? B5 B10 H10 116.8(12) . . ? S9 B10 H10 109.9(13) . . ? B6 B10 H101 100.3(10) . . ? B11 B10 H101 41.8(10) . . ? B5 B10 H101 131.8(10) . . ? S9 B10 H101 94.7(10) . . ? H10 B10 H101 110.6(15) . . ? B1' B10' B5' 58.67(11) . . ? B1' B10' B4' 56.92(11) . . ? B5' B10' B4' 108.30(14) . . ? B1' B10' S9' 111.01(13) . . ? B5' B10' S9' 123.49(13) . . ? B4' B10' S9' 60.93(9) . . ? B1' B10' H10' 125.6(10) . . ? B5' B10' H10' 119.7(11) . . ? B4' B10' H10' 121.3(11) . . ? S9' B10' H10' 110.0(10) . . ? B1' B10' H51' 98.2(8) . . ? B5' B10' H51' 41.7(8) . . ? B4' B10' H51' 130.0(9) . . ? S9' B10' H51' 99.5(8) . . ? H10' B10' H51' 108.5(13) . . ? B2 B11 B6 61.81(12) . . ? B2 B11 B10 107.66(15) . . ? B6 B11 B10 58.82(12) . . ? B2 B11 B7 56.48(11) . . ? B6 B11 B7 105.52(14) . . ? B10 B11 B7 106.07(14) . . ? B2 B11 H11 122.4(11) . . ? B6 B11 H11 120.9(11) . . ? B10 B11 H11 121.6(11) . . ? B7 B11 H11 125.3(11) . . ? B2 B11 H101 131.1(10) . . ? B6 B11 H101 102.5(10) . . ? B10 B11 H101 44.2(10) . . ? B7 B11 H101 89.6(10) . . ? H11 B11 H101 105.6(15) . . ? _diffrn_measured_fraction_theta_max 0.992 _diffrn_reflns_theta_full 27.52 _diffrn_measured_fraction_theta_full 0.992 _refine_diff_density_max 0.312 _refine_diff_density_min -0.513 _refine_diff_density_rms 0.079 # Attachment 'B604964H (539 Leeds) CCDC 268503.cif' data_ahm27b _database_code_depnum_ccdc_archive 'CCDC 268503' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C10 H30 B16 Ru S2' _chemical_formula_sum 'C10 H30 B16 Ru S2' _chemical_formula_weight 488.49 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' Ru Ru -1.2594 0.8363 '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' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P21/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 10.0903(2) _cell_length_b 14.9157(2) _cell_length_c 15.9450(3) _cell_angle_alpha 90.00 _cell_angle_beta 110.700(6) _cell_angle_gamma 90.00 _cell_volume 2244.86(7) _cell_formula_units_Z 4 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description prism _exptl_crystal_colour Red _exptl_crystal_size_max 0.53 _exptl_crystal_size_mid 0.33 _exptl_crystal_size_min 0.33 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.445 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 984 _exptl_absorpt_coefficient_mu 0.881 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.6525 _exptl_absorpt_correction_T_max 0.7598 _exptl_absorpt_process_details ; Using multiple and symmetry-related data measurements via the program SORTAV See R.H. Blessing, Acta Cryst (1995), A51, 33-38 ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'Fine-focus Sealed tube' _diffrn_radiation_collimation miracol _diffrn_radiation_polarisn_norm ? _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Nonius KappaCCD' _diffrn_radiation_detector 'CCD plate' _diffrn_measurement_method ; Detector set at 30mm from sample with different 2theta offsets 1 degree phi exposures for chi=0 degree settings 1 degree omega exposures for chi=90 degree settings ; _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 22682 _diffrn_reflns_av_R_equivalents 0.0850 _diffrn_reflns_av_sigmaI/netI 0.0501 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_theta_min 3.05 _diffrn_reflns_theta_max 27.47 _reflns_number_total 5106 _reflns_number_gt 4482 _reflns_threshold_expression >2sigma(I) _computing_data_collection ; DENZO-SMN and COLLECT (Otwinowski & Minor, 1996) ; _computing_cell_refinement ; DENZO-SMN and COLLECT (Otwinowski & Minor, 1996) ; _computing_data_reduction ; DENZO-SMN and COLLECT (Otwinowski & Minor, 1996) ; _computing_structure_solution ; SHELXS-97 (Sheldrick, 1986) ; _computing_structure_refinement ; SHELXS-97 (Sheldrick, 1986) ; _computing_molecular_graphics ; ORTEP3 for Windows (Farrugia, 1997) XSeed (Barbour, 2001) ; _computing_publication_material ; 'enCIFer (CCDC, 2002)' ; _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 'w=1/[\s^2^(Fo^2^)+(0.0505P)^2^+0.9040P] 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 5106 _refine_ls_number_parameters 329 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0426 _refine_ls_R_factor_gt 0.0361 _refine_ls_wR_factor_ref 0.0941 _refine_ls_wR_factor_gt 0.0900 _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 Ru2 Ru 0.113525(18) -0.458343(11) -0.190006(11) 0.02188(8) Uani 1 1 d . . . S7 S 0.00625(6) -0.31642(4) -0.19856(4) 0.02753(13) Uani 1 1 d . . . S9' S 0.61784(6) -0.42324(5) -0.17737(4) 0.03859(17) Uani 1 1 d . . . C20 C -0.0977(3) -0.52543(16) -0.25259(17) 0.0308(5) Uani 1 1 d . . . H20 H -0.1865 -0.5054 -0.2515 0.037 Uiso 1 1 calc R . . C21 C -0.0124(3) -0.58154(16) -0.18290(16) 0.0355(6) Uani 1 1 d . . . H21 H -0.0460 -0.5997 -0.1369 0.043 Uiso 1 1 calc R . . C22 C 0.1209(3) -0.61083(16) -0.18044(16) 0.0334(6) Uani 1 1 d . . . C23 C 0.2150(3) -0.66826(17) -0.1051(2) 0.0471(7) Uani 1 1 d . . . H23A H 0.1781 -0.6690 -0.0560 0.071 Uiso 1 1 calc R . . H23B H 0.3112 -0.6436 -0.0836 0.071 Uiso 1 1 calc R . . H23C H 0.2168 -0.7295 -0.1269 0.071 Uiso 1 1 calc R . . C24 C 0.1677(3) -0.58101(14) -0.24976(16) 0.0311(5) Uani 1 1 d . . . H24 H 0.2595 -0.5975 -0.2480 0.037 Uiso 1 1 calc R . . C25 C 0.0809(3) -0.52705(14) -0.32185(16) 0.0283(5) Uani 1 1 d . . . H25 H 0.1139 -0.5104 -0.3686 0.034 Uiso 1 1 calc R . . C26 C -0.0537(2) -0.49811(14) -0.32449(15) 0.0271(5) Uani 1 1 d . . . C27 C -0.1530(3) -0.44017(16) -0.39837(17) 0.0314(5) Uani 1 1 d . . . H27 H -0.2020 -0.3983 -0.3698 0.038 Uiso 1 1 calc R . . C28 C -0.0787(3) -0.38326(16) -0.44737(17) 0.0362(5) Uani 1 1 d . . . H28A H -0.0069 -0.3457 -0.4041 0.054 Uiso 1 1 calc R . . H28B H -0.1483 -0.3449 -0.4912 0.054 Uiso 1 1 calc R . . H28C H -0.0330 -0.4224 -0.4785 0.054 Uiso 1 1 calc R . . C29 C -0.2664(3) -0.49977(18) -0.4633(2) 0.0481(7) Uani 1 1 d . . . H29A H -0.2211 -0.5448 -0.4889 0.072 Uiso 1 1 calc R . . H29B H -0.3305 -0.4629 -0.5115 0.072 Uiso 1 1 calc R . . H29C H -0.3205 -0.5298 -0.4311 0.072 Uiso 1 1 calc R . . B1 B 0.2086(3) -0.43947(18) -0.04229(17) 0.0271(5) Uani 1 1 d . . . B1' B 0.4727(3) -0.2482(2) -0.2421(2) 0.0341(6) Uani 1 1 d . . . B2' B 0.3274(3) -0.26172(17) -0.20519(18) 0.0276(5) Uani 1 1 d . . . B3 B 0.0391(3) -0.38223(18) -0.09068(18) 0.0293(5) Uani 1 1 d . . . B3' B 0.3423(3) -0.33751(18) -0.28882(17) 0.0288(5) Uani 1 1 d . . . B4 B 0.1826(3) -0.33132(18) 0.00012(18) 0.0296(5) Uani 1 1 d . . . B4' B 0.5241(3) -0.3479(2) -0.2825(2) 0.0372(6) Uani 1 1 d . . . B5 B 0.3493(3) -0.36097(17) -0.00539(17) 0.0263(5) Uani 1 1 d . . . B5' B 0.5027(3) -0.24258(19) -0.12543(19) 0.0322(6) Uani 1 1 d . . . B6 B 0.3362(3) -0.43549(17) -0.09694(17) 0.0238(5) Uani 1 1 d . . . B6' B 0.3794(3) -0.31581(16) -0.10000(17) 0.0247(5) Uani 1 1 d . . . B7' B 0.2960(3) -0.37837(16) -0.19806(16) 0.0238(5) Uani 1 1 d . . . B8 B 0.0969(3) -0.25506(18) -0.08820(18) 0.0297(5) Uani 1 1 d . . . B8' B 0.4274(3) -0.4363(2) -0.24618(19) 0.0320(6) Uani 1 1 d . . . B9 B 0.2864(3) -0.25212(18) -0.03198(18) 0.0280(5) Uani 1 1 d . . . B10' B 0.6285(3) -0.2980(2) -0.1733(2) 0.0402(7) Uani 1 1 d . . . H1 H 0.214(3) -0.4949(19) -0.0012(18) 0.035(7) Uiso 1 1 d . . . H1' H 0.470(3) -0.1850(19) -0.2749(19) 0.038(7) Uiso 1 1 d . . . H2' H 0.242(3) -0.2091(18) -0.2272(18) 0.036(7) Uiso 1 1 d . . . H3 H -0.052(3) -0.4060(18) -0.0772(17) 0.033(7) Uiso 1 1 d . . . H3' H 0.260(3) -0.3404(17) -0.3523(18) 0.030(7) Uiso 1 1 d . . . H4 H 0.170(3) -0.3260(18) 0.0640(18) 0.034(7) Uiso 1 1 d . . . H4' H 0.558(3) -0.354(2) -0.339(2) 0.047(8) Uiso 1 1 d . . . H5 H 0.438(3) -0.3681(16) 0.0555(17) 0.025(6) Uiso 1 1 d . . . H5' H 0.536(3) -0.182(2) -0.092(2) 0.055(9) Uiso 1 1 d . . . H6 H 0.412(3) -0.4870(17) -0.0843(16) 0.023(6) Uiso 1 1 d . . . H8 H 0.032(3) -0.200(2) -0.081(2) 0.046(8) Uiso 1 1 d . . . H8' H 0.399(3) -0.500(2) -0.279(2) 0.041(7) Uiso 1 1 d . . . H9 H 0.336(3) -0.200(2) 0.010(2) 0.043(8) Uiso 1 1 d . . . H10' H 0.736(4) -0.272(2) -0.151(2) 0.063(10) Uiso 1 1 d . . . H56' H 0.524(3) -0.306(2) -0.072(2) 0.045(8) Uiso 1 1 d . . . H89 H 0.209(3) -0.2213(17) -0.1000(18) 0.033(7) 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 Ru2 0.02453(12) 0.02037(12) 0.02128(13) 0.00069(6) 0.00876(8) -0.00161(6) S7 0.0270(3) 0.0268(3) 0.0290(3) -0.0001(2) 0.0102(2) 0.0029(2) S9' 0.0297(3) 0.0524(4) 0.0365(3) 0.0050(3) 0.0151(3) 0.0127(3) C20 0.0266(12) 0.0303(11) 0.0338(13) -0.0047(10) 0.0086(10) -0.0084(9) C21 0.0443(15) 0.0289(13) 0.0297(13) 0.0023(10) 0.0085(11) -0.0162(11) C22 0.0403(14) 0.0195(12) 0.0338(13) 0.0029(9) 0.0049(11) -0.0086(9) C23 0.0561(17) 0.0253(13) 0.0458(16) 0.0102(11) 0.0006(13) -0.0065(12) C24 0.0307(12) 0.0187(11) 0.0387(13) -0.0048(9) 0.0058(10) 0.0040(9) C25 0.0352(13) 0.0236(10) 0.0256(12) -0.0058(8) 0.0099(10) 0.0000(9) C26 0.0283(11) 0.0233(11) 0.0253(11) -0.0047(8) 0.0041(9) -0.0031(9) C27 0.0306(12) 0.0266(11) 0.0322(13) -0.0022(9) 0.0051(10) 0.0037(9) C28 0.0455(14) 0.0316(13) 0.0301(12) 0.0037(10) 0.0115(11) 0.0073(11) C29 0.0442(15) 0.0347(15) 0.0460(16) 0.0009(12) -0.0080(12) -0.0015(12) B1 0.0304(13) 0.0288(12) 0.0232(12) 0.0004(10) 0.0109(10) -0.0028(10) B1' 0.0284(14) 0.0391(15) 0.0375(15) 0.0065(12) 0.0150(11) -0.0048(11) B2' 0.0293(13) 0.0266(12) 0.0286(13) 0.0044(10) 0.0123(10) 0.0002(10) B3 0.0296(13) 0.0326(13) 0.0304(13) -0.0017(10) 0.0165(11) -0.0016(10) B3' 0.0300(13) 0.0349(13) 0.0241(12) 0.0041(10) 0.0127(10) 0.0000(11) B4 0.0333(14) 0.0339(14) 0.0257(13) -0.0027(10) 0.0153(11) -0.0010(11) B4' 0.0296(14) 0.0522(18) 0.0332(15) 0.0067(13) 0.0154(12) 0.0030(12) B5 0.0295(13) 0.0272(12) 0.0230(12) 0.0001(9) 0.0101(10) -0.0002(10) B5' 0.0305(13) 0.0328(14) 0.0350(15) -0.0003(11) 0.0135(11) -0.0067(11) B6 0.0262(12) 0.0223(11) 0.0233(12) 0.0008(9) 0.0090(10) -0.0003(9) B6' 0.0229(12) 0.0265(12) 0.0252(12) 0.0011(9) 0.0093(9) -0.0004(9) B7' 0.0242(12) 0.0243(11) 0.0234(12) 0.0004(9) 0.0091(9) 0.0004(9) B8 0.0293(13) 0.0297(13) 0.0324(14) -0.0032(10) 0.0138(11) 0.0011(10) B8' 0.0346(15) 0.0348(14) 0.0317(14) 0.0018(12) 0.0182(12) 0.0049(12) B9 0.0316(13) 0.0274(12) 0.0269(13) -0.0039(10) 0.0126(10) -0.0009(10) B10' 0.0284(15) 0.057(2) 0.0378(16) 0.0022(14) 0.0152(12) -0.0027(13) _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 Ru2 C24 2.219(2) . ? Ru2 B1 2.225(3) . ? Ru2 B7' 2.235(2) . ? Ru2 B6 2.238(3) . ? Ru2 C20 2.244(2) . ? Ru2 C25 2.256(2) . ? Ru2 C21 2.259(2) . ? Ru2 C22 2.279(2) . ? Ru2 B3 2.281(3) . ? Ru2 C26 2.289(2) . ? Ru2 S7 2.3595(6) . ? S7 B3 1.905(3) . ? S7 B8 1.906(3) . ? S9' B8' 1.856(3) . ? S9' B10' 1.871(4) . ? S9' B4' 1.961(3) . ? C20 C21 1.414(3) . ? C20 C26 1.427(3) . ? C20 H20 0.9500 . ? C21 C22 1.402(4) . ? C21 H21 0.9500 . ? C22 C24 1.418(4) . ? C22 C23 1.507(3) . ? C23 H23A 0.9800 . ? C23 H23B 0.9800 . ? C23 H23C 0.9800 . ? C24 C25 1.423(3) . ? C24 H24 0.9500 . ? C25 C26 1.412(3) . ? C25 H25 0.9500 . ? C26 C27 1.518(3) . ? C27 C28 1.519(4) . ? C27 C29 1.528(3) . ? C27 H27 1.0000 . ? C28 H28A 0.9800 . ? C28 H28B 0.9800 . ? C28 H28C 0.9800 . ? C29 H29A 0.9800 . ? C29 H29B 0.9800 . ? C29 H29C 0.9800 . ? B1 B5 1.773(4) . ? B1 B6 1.793(4) . ? B1 B4 1.804(4) . ? B1 B3 1.821(4) . ? B1 H1 1.04(3) . ? B1' B10' 1.734(4) . ? B1' B4' 1.770(5) . ? B1' B2' 1.774(4) . ? B1' B5' 1.777(4) . ? B1' B3' 1.836(4) . ? B1' H1' 1.07(3) . ? B2' B6' 1.765(4) . ? B2' B7' 1.779(3) . ? B2' B3' 1.795(4) . ? B2' B5' 1.800(4) . ? B2' H2' 1.13(3) . ? B3 B4 1.813(4) . ? B3 B8 1.981(4) . ? B3 H3 1.07(3) . ? B3' B8' 1.720(4) . ? B3' B7' 1.778(3) . ? B3' B4' 1.808(4) . ? B3' H3' 1.06(3) . ? B4 B9 1.770(4) . ? B4 B5 1.772(4) . ? B4 B8 1.779(4) . ? B4 H4 1.08(3) . ? B4' B10' 1.843(5) . ? B4' B8' 1.851(4) . ? B4' H4' 1.08(3) . ? B5 B9 1.740(4) . ? B5 B6' 1.773(3) . ? B5 B6 1.802(4) . ? B5 H5 1.07(2) . ? B5' B6' 1.806(4) . ? B5' B10' 1.887(4) . ? B5' H5' 1.05(3) . ? B5' H56' 1.24(3) . ? B6 B7' 1.740(3) . ? B6 B6' 1.842(3) . ? B6 H6 1.05(3) . ? B6' B7' 1.759(3) . ? B6' B9 1.918(4) . ? B6' H56' 1.38(3) . ? B7' B8' 1.952(4) . ? B8 B9 1.802(4) . ? B8 H8 1.08(3) . ? B8 H89 1.31(3) . ? B8' H8' 1.08(3) . ? B9 H9 1.04(3) . ? B9 H89 1.18(3) . ? B10' H10' 1.09(4) . ? 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 C24 Ru2 B1 118.66(9) . . ? C24 Ru2 B7' 94.74(9) . . ? B1 Ru2 B7' 86.43(9) . . ? C24 Ru2 B6 93.92(9) . . ? B1 Ru2 B6 47.38(9) . . ? B7' Ru2 B6 45.78(9) . . ? C24 Ru2 C20 77.32(9) . . ? B1 Ru2 C20 120.89(10) . . ? B7' Ru2 C20 152.19(9) . . ? B6 Ru2 C20 159.35(9) . . ? C24 Ru2 C25 37.07(8) . . ? B1 Ru2 C25 155.56(9) . . ? B7' Ru2 C25 92.33(9) . . ? B6 Ru2 C25 117.94(9) . . ? C20 Ru2 C25 65.18(9) . . ? C24 Ru2 C21 65.10(10) . . ? B1 Ru2 C21 95.13(9) . . ? B7' Ru2 C21 157.82(10) . . ? B6 Ru2 C21 122.76(9) . . ? C20 Ru2 C21 36.60(9) . . ? C25 Ru2 C21 77.17(9) . . ? C24 Ru2 C22 36.72(9) . . ? B1 Ru2 C22 93.66(9) . . ? B7' Ru2 C22 121.88(9) . . ? B6 Ru2 C22 96.09(9) . . ? C20 Ru2 C22 65.69(9) . . ? C25 Ru2 C22 66.39(9) . . ? C21 Ru2 C22 35.97(9) . . ? C24 Ru2 B3 154.19(10) . . ? B1 Ru2 B3 47.65(10) . . ? B7' Ru2 B3 104.74(9) . . ? B6 Ru2 B3 87.93(9) . . ? C20 Ru2 B3 92.10(10) . . ? C25 Ru2 B3 153.88(9) . . ? C21 Ru2 B3 92.35(10) . . ? C22 Ru2 B3 117.47(9) . . ? C24 Ru2 C26 66.16(8) . . ? B1 Ru2 C26 157.47(9) . . ? B7' Ru2 C26 115.72(9) . . ? B6 Ru2 C26 153.56(9) . . ? C20 Ru2 C26 36.69(9) . . ? C25 Ru2 C26 36.19(9) . . ? C21 Ru2 C26 66.10(8) . . ? C22 Ru2 C26 78.46(8) . . ? B3 Ru2 C26 117.69(9) . . ? C24 Ru2 S7 153.21(6) . . ? B1 Ru2 S7 87.99(7) . . ? B7' Ru2 S7 83.58(6) . . ? B6 Ru2 S7 103.55(7) . . ? C20 Ru2 S7 91.73(7) . . ? C25 Ru2 S7 116.16(6) . . ? C21 Ru2 S7 118.56(7) . . ? C22 Ru2 S7 154.53(6) . . ? B3 Ru2 S7 48.44(7) . . ? C26 Ru2 S7 90.41(6) . . ? B3 S7 B8 62.64(12) . . ? B3 S7 Ru2 63.62(8) . . ? B8 S7 Ru2 108.46(9) . . ? B8' S9' B10' 99.20(13) . . ? B8' S9' B4' 57.94(13) . . ? B10' S9' B4' 57.44(14) . . ? C21 C20 C26 121.6(2) . . ? C21 C20 Ru2 72.29(13) . . ? C26 C20 Ru2 73.38(13) . . ? C21 C20 H20 119.2 . . ? C26 C20 H20 119.2 . . ? Ru2 C20 H20 127.2 . . ? C22 C21 C20 121.2(2) . . ? C22 C21 Ru2 72.78(14) . . ? C20 C21 Ru2 71.11(13) . . ? C22 C21 H21 119.4 . . ? C20 C21 H21 119.4 . . ? Ru2 C21 H21 129.2 . . ? C21 C22 C24 117.4(2) . . ? C21 C22 C23 121.8(2) . . ? C24 C22 C23 120.7(2) . . ? C21 C22 Ru2 71.25(14) . . ? C24 C22 Ru2 69.32(13) . . ? C23 C22 Ru2 128.12(17) . . ? C22 C23 H23A 109.5 . . ? C22 C23 H23B 109.5 . . ? H23A C23 H23B 109.5 . . ? C22 C23 H23C 109.5 . . ? H23A C23 H23C 109.5 . . ? H23B C23 H23C 109.5 . . ? C22 C24 C25 121.9(2) . . ? C22 C24 Ru2 73.96(14) . . ? C25 C24 Ru2 72.89(12) . . ? C22 C24 H24 119.1 . . ? C25 C24 H24 119.1 . . ? Ru2 C24 H24 126.0 . . ? C26 C25 C24 120.5(2) . . ? C26 C25 Ru2 73.19(13) . . ? C24 C25 Ru2 70.04(13) . . ? C26 C25 H25 119.7 . . ? C24 C25 H25 119.7 . . ? Ru2 C25 H25 129.5 . . ? C25 C26 C20 117.2(2) . . ? C25 C26 C27 124.2(2) . . ? C20 C26 C27 118.6(2) . . ? C25 C26 Ru2 70.62(13) . . ? C20 C26 Ru2 69.94(13) . . ? C27 C26 Ru2 130.19(15) . . ? C26 C27 C28 114.0(2) . . ? C26 C27 C29 109.0(2) . . ? C28 C27 C29 111.4(2) . . ? C26 C27 H27 107.4 . . ? C28 C27 H27 107.4 . . ? C29 C27 H27 107.4 . . ? C27 C28 H28A 109.5 . . ? C27 C28 H28B 109.5 . . ? H28A C28 H28B 109.5 . . ? C27 C28 H28C 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? C27 C29 H29A 109.5 . . ? C27 C29 H29B 109.5 . . ? H29A C29 H29B 109.5 . . ? C27 C29 H29C 109.5 . . ? H29A C29 H29C 109.5 . . ? H29B C29 H29C 109.5 . . ? B5 B1 B6 60.69(14) . . ? B5 B1 B4 59.38(15) . . ? B6 B1 B4 112.16(18) . . ? B5 B1 B3 110.69(19) . . ? B6 B1 B3 120.46(18) . . ? B4 B1 B3 60.03(15) . . ? B5 B1 Ru2 115.45(15) . . ? B6 B1 Ru2 66.71(12) . . ? B4 B1 Ru2 116.41(16) . . ? B3 B1 Ru2 67.79(12) . . ? B5 B1 H1 117.1(15) . . ? B6 B1 H1 116.3(15) . . ? B4 B1 H1 117.1(15) . . ? B3 B1 H1 118.1(15) . . ? Ru2 B1 H1 118.1(15) . . ? B10' B1' B4' 63.45(18) . . ? B10' B1' B2' 114.3(2) . . ? B4' B1' B2' 114.1(2) . . ? B10' B1' B5' 64.98(17) . . ? B4' B1' B5' 117.2(2) . . ? B2' B1' B5' 60.89(15) . . ? B10' B1' B3' 107.7(2) . . ? B4' B1' B3' 60.16(16) . . ? B2' B1' B3' 59.59(14) . . ? B5' B1' B3' 106.94(18) . . ? B10' B1' H1' 123.3(15) . . ? B4' B1' H1' 121.4(15) . . ? B2' B1' H1' 112.2(15) . . ? B5' B1' H1' 115.8(15) . . ? B3' B1' H1' 123.1(15) . . ? B6' B2' B1' 111.34(19) . . ? B6' B2' B7' 59.50(13) . . ? B1' B2' B7' 108.62(18) . . ? B6' B2' B3' 110.07(18) . . ? B1' B2' B3' 61.92(16) . . ? B7' B2' B3' 59.67(14) . . ? B6' B2' B5' 60.86(15) . . ? B1' B2' B5' 59.65(16) . . ? B7' B2' B5' 105.23(18) . . ? B3' B2' B5' 107.78(19) . . ? B6' B2' H2' 123.6(14) . . ? B1' B2' H2' 116.5(14) . . ? B7' B2' H2' 124.7(14) . . ? B3' B2' H2' 117.6(14) . . ? B5' B2' H2' 124.2(14) . . ? B4 B3 B1 59.52(14) . . ? B4 B3 S7 109.88(16) . . ? B1 B3 S7 117.49(16) . . ? B4 B3 B8 55.70(14) . . ? B1 B3 B8 102.38(17) . . ? S7 B3 B8 58.70(11) . . ? B4 B3 Ru2 113.38(15) . . ? B1 B3 Ru2 64.56(11) . . ? S7 B3 Ru2 67.93(8) . . ? B8 B3 Ru2 108.86(14) . . ? B4 B3 H3 118.4(14) . . ? B1 B3 H3 120.1(14) . . ? S7 B3 H3 117.5(14) . . ? B8 B3 H3 125.3(14) . . ? Ru2 B3 H3 119.3(14) . . ? B8' B3' B7' 67.83(15) . . ? B8' B3' B2' 114.02(19) . . ? B7' B3' B2' 59.74(14) . . ? B8' B3' B4' 63.24(17) . . ? B7' B3' B4' 118.58(19) . . ? B2' B3' B4' 111.2(2) . . ? B8' B3' B1' 106.0(2) . . ? B7' B3' B1' 105.97(18) . . ? B2' B3' B1' 58.49(15) . . ? B4' B3' B1' 58.12(17) . . ? B8' B3' H3' 117.1(14) . . ? B7' B3' H3' 115.1(14) . . ? B2' B3' H3' 119.7(14) . . ? B4' B3' H3' 118.9(14) . . ? B1' B3' H3' 128.6(14) . . ? B9 B4 B5 58.85(14) . . ? B9 B4 B8 61.04(15) . . ? B5 B4 B8 108.92(18) . . ? B9 B4 B1 108.00(18) . . ? B5 B4 B1 59.45(14) . . ? B8 B4 B1 111.68(18) . . ? B9 B4 B3 115.83(19) . . ? B5 B4 B3 111.11(18) . . ? B8 B4 B3 66.94(16) . . ? B1 B4 B3 60.46(15) . . ? B9 B4 H4 120.5(14) . . ? B5 B4 H4 120.1(14) . . ? B8 B4 H4 121.0(14) . . ? B1 B4 H4 120.2(14) . . ? B3 B4 H4 117.2(14) . . ? B1' B4' B3' 61.72(16) . . ? B1' B4' B10' 57.33(17) . . ? B3' B4' B10' 104.3(2) . . ? B1' B4' B8' 103.28(19) . . ? B3' B4' B8' 56.04(15) . . ? B10' B4' B8' 100.4(2) . . ? B1' B4' S9' 106.58(18) . . ? B3' B4' S9' 105.66(17) . . ? B10' B4' S9' 58.81(14) . . ? B8' B4' S9' 58.18(13) . . ? B1' B4' H4' 126.4(16) . . ? B3' B4' H4' 125.4(16) . . ? B10' B4' H4' 125.4(16) . . ? B8' B4' H4' 124.4(16) . . ? S9' B4' H4' 118.0(16) . . ? B9 B5 B4 60.53(15) . . ? B9 B5 B1 110.76(19) . . ? B4 B5 B1 61.16(15) . . ? B9 B5 B6' 66.17(15) . . ? B4 B5 B6' 113.48(18) . . ? B1 B5 B6' 109.05(17) . . ? B9 B5 B6 117.53(18) . . ? B4 B5 B6 113.27(18) . . ? B1 B5 B6 60.21(14) . . ? B6' B5 B6 62.02(14) . . ? B9 B5 H5 115.6(13) . . ? B4 B5 H5 119.1(13) . . ? B1 B5 H5 123.5(13) . . ? B6' B5 H5 118.0(13) . . ? B6 B5 H5 118.1(13) . . ? B1' B5' B2' 59.46(15) . . ? B1' B5' B6' 109.30(19) . . ? B2' B5' B6' 58.63(14) . . ? B1' B5' B10' 56.40(16) . . ? B2' B5' B10' 106.17(19) . . ? B6' B5' B10' 116.2(2) . . ? B1' B5' H5' 118.8(18) . . ? B2' B5' H5' 123.7(17) . . ? B6' B5' H5' 122.0(18) . . ? B10' B5' H5' 116.6(18) . . ? B1' B5' H56' 127.1(14) . . ? B2' B5' H56' 104.7(14) . . ? B6' B5' H56' 49.6(14) . . ? B10' B5' H56' 87.7(14) . . ? H5' B5' H56' 112(2) . . ? B7' B6 B1 119.60(18) . . ? B7' B6 B5 112.01(18) . . ? B1 B6 B5 59.10(14) . . ? B7' B6 B6' 58.73(13) . . ? B1 B6 B6' 105.20(17) . . ? B5 B6 B6' 58.23(13) . . ? B7' B6 Ru2 67.01(11) . . ? B1 B6 Ru2 65.91(12) . . ? B5 B6 Ru2 113.58(15) . . ? B6' B6 Ru2 108.75(14) . . ? B7' B6 H6 116.8(13) . . ? B1 B6 H6 118.8(14) . . ? B5 B6 H6 117.1(13) . . ? B6' B6 H6 123.4(14) . . ? Ru2 B6 H6 120.5(13) . . ? B7' B6' B2' 60.64(14) . . ? B7' B6' B5 112.50(17) . . ? B2' B6' B5 154.00(19) . . ? B7' B6' B5' 105.82(18) . . ? B2' B6' B5' 60.50(15) . . ? B5 B6' B5' 139.39(19) . . ? B7' B6' B6 57.73(13) . . ? B2' B6' B6 118.31(18) . . ? B5 B6' B6 59.75(14) . . ? B5' B6' B6 141.27(19) . . ? B7' B6' B9 126.11(18) . . ? B2' B6' B9 105.67(17) . . ? B5 B6' B9 56.09(14) . . ? B5' B6' B9 109.94(17) . . ? B6 B6' B9 107.29(17) . . ? B7' B6' H56' 117.4(13) . . ? B2' B6' H56' 100.6(13) . . ? B5 B6' H56' 104.3(13) . . ? B5' B6' H56' 43.3(13) . . ? B6 B6' H56' 109.0(12) . . ? B9 B6' H56' 116.3(13) . . ? B6 B7' B6' 63.54(14) . . ? B6 B7' B3' 151.60(19) . . ? B6' B7' B3' 111.15(18) . . ? B6 B7' B2' 123.33(18) . . ? B6' B7' B2' 59.86(14) . . ? B3' B7' B2' 60.59(15) . . ? B6 B7' B8' 100.32(17) . . ? B6' B7' B8' 113.96(18) . . ? B3' B7' B8' 54.66(14) . . ? B2' B7' B8' 104.28(17) . . ? B6 B7' Ru2 67.21(11) . . ? B6' B7' Ru2 112.16(14) . . ? B3' B7' Ru2 133.50(16) . . ? B2' B7' Ru2 133.97(15) . . ? B8' B7' Ru2 118.29(14) . . ? B4 B8 B9 59.25(15) . . ? B4 B8 S7 111.36(16) . . ? B9 B8 S7 123.34(16) . . ? B4 B8 B3 57.36(14) . . ? B9 B8 B3 106.65(17) . . ? S7 B8 B3 58.66(11) . . ? B4 B8 H8 122.9(16) . . ? B9 B8 H8 120.1(16) . . ? S7 B8 H8 110.7(16) . . ? B3 B8 H8 123.0(16) . . ? B4 B8 H89 99.1(12) . . ? B9 B8 H89 41.0(12) . . ? S7 B8 H89 102.1(12) . . ? B3 B8 H89 128.9(11) . . ? H8 B8 H89 108(2) . . ? B3' B8' B4' 60.72(16) . . ? B3' B8' S9' 114.33(19) . . ? B4' B8' S9' 63.88(14) . . ? B3' B8' B7' 57.51(14) . . ? B4' B8' B7' 108.32(19) . . ? S9' B8' B7' 115.24(17) . . ? B3' B8' H8' 123.6(16) . . ? B4' B8' H8' 123.4(16) . . ? S9' B8' H8' 114.9(15) . . ? B7' B8' H8' 119.2(15) . . ? B5 B9 B4 60.62(15) . . ? B5 B9 B8 109.28(18) . . ? B4 B9 B8 59.71(15) . . ? B5 B9 B6' 57.75(14) . . ? B4 B9 B6' 106.91(17) . . ? B8 B9 B6' 110.59(17) . . ? B5 B9 H9 119.8(16) . . ? B4 B9 H9 121.0(16) . . ? B8 B9 H9 121.5(16) . . ? B6' B9 H9 121.4(16) . . ? B5 B9 H89 130.7(13) . . ? B4 B9 H89 104.9(13) . . ? B8 B9 H89 46.5(13) . . ? B6' B9 H89 88.4(13) . . ? H9 B9 H89 108(2) . . ? B1' B10' B4' 59.22(18) . . ? B1' B10' S9' 112.2(2) . . ? B4' B10' S9' 63.75(15) . . ? B1' B10' B5' 58.61(17) . . ? B4' B10' B5' 108.52(19) . . ? S9' B10' B5' 114.41(18) . . ? B1' B10' H10' 128.9(19) . . ? B4' B10' H10' 128.4(18) . . ? S9' B10' H10' 114.1(18) . . ? B5' B10' H10' 116.6(19) . . ? _diffrn_measured_fraction_theta_max 0.994 _diffrn_reflns_theta_full 27.47 _diffrn_measured_fraction_theta_full 0.994 _refine_diff_density_max 0.663 _refine_diff_density_min -0.961 _refine_diff_density_rms 0.111 # Attachment 'B604964H (539 Leeds) CCDC 268504.cif' data_ahm26b _database_code_depnum_ccdc_archive 'CCDC 268504' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C10 H29 B15 Ru S2' _chemical_formula_sum 'C10 H29 B15 Ru S2' _chemical_formula_weight 476.67 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 Monoclinic _symmetry_space_group_name_H-M P21/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 9.9449(4) _cell_length_b 12.3399(4) _cell_length_c 18.3760(7) _cell_angle_alpha 90.00 _cell_angle_beta 104.232(2) _cell_angle_gamma 90.00 _cell_volume 2185.87(14) _cell_formula_units_Z 4 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description plate _exptl_crystal_colour Yellow _exptl_crystal_size_max 0.73 _exptl_crystal_size_mid 0.13 _exptl_crystal_size_min 0.02 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.448 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 960 _exptl_absorpt_coefficient_mu 0.903 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.5585 _exptl_absorpt_correction_T_max 0.9822 _exptl_absorpt_process_details ; Using multiple and symmetry-related data measurements via the program SORTAV See R.H. Blessing, Acta Cryst (1995), A51, 33-38 ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'Fine-focus Sealed tube' _diffrn_radiation_collimation miracol _diffrn_radiation_polarisn_norm ? _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Nonius KappaCCD' _diffrn_radiation_detector 'CCD plate' _diffrn_measurement_method ; Detector set at 30mm from sample with different 2theta offsets 1 degree phi exposures for chi=0 degree settings 1 degree omega exposures for chi=90 degree settings ; _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 19161 _diffrn_reflns_av_R_equivalents 0.0926 _diffrn_reflns_av_sigmaI/netI 0.0820 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_theta_min 3.11 _diffrn_reflns_theta_max 27.49 _reflns_number_total 4968 _reflns_number_gt 3247 _reflns_threshold_expression >2sigma(I) _computing_data_collection ; DENZO-SMN and COLLECT (Otwinowski & Minor, 1996) ; _computing_cell_refinement ; DENZO-SMN and COLLECT (Otwinowski & Minor, 1996) ; _computing_data_reduction ; DENZO-SMN and COLLECT (Otwinowski & Minor, 1996) ; _computing_structure_solution ; SHELXS-97 (Sheldrick, 1986) ; _computing_structure_refinement ; SHELXS-97 (Sheldrick, 1986) ; _computing_molecular_graphics ; ORTEP3 for Windows (Farrugia, 1997) XSeed (Barbour, 2001) ; _computing_publication_material ; 'enCIFer (CCDC, 2002)' ; _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 'w=1/[\s^2^(Fo^2^)+(0.0461P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 4968 _refine_ls_number_parameters 316 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0811 _refine_ls_R_factor_gt 0.0433 _refine_ls_wR_factor_ref 0.1072 _refine_ls_wR_factor_gt 0.0937 _refine_ls_goodness_of_fit_ref 0.998 _refine_ls_restrained_S_all 0.998 _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 Ru10 Ru 0.06239(3) 0.25165(2) 0.179860(14) 0.02645(11) Uani 1 1 d . . . S9 S -0.04324(12) 0.41559(10) 0.13189(7) 0.0275(3) Uani 0.60 1 d P A 1 S11 S -0.07497(17) 0.15178(15) 0.07967(9) 0.0352(4) Uani 0.40 1 d P A 2 S356 S -0.48068(9) 0.34537(8) -0.03094(5) 0.0390(2) Uani 1 1 d . . . C20 C 0.2510(3) 0.3341(3) 0.24515(19) 0.0347(8) Uani 1 1 d . A . H20 H 0.2732 0.4090 0.2454 0.042 Uiso 1 1 calc R . . C21 C 0.2907(3) 0.2655(3) 0.1927(2) 0.0339(9) Uani 1 1 d . A . H21 H 0.3400 0.2945 0.1589 0.041 Uiso 1 1 calc R . . C22 C 0.2576(3) 0.1538(3) 0.18988(19) 0.0336(8) Uani 1 1 d . A . C23 C 0.2984(4) 0.0760(3) 0.1359(2) 0.0420(9) Uani 1 1 d . . . H23 H 0.2250 0.0190 0.1229 0.050 Uiso 1 1 calc R A . C24 C 0.3116(4) 0.1285(4) 0.0629(2) 0.0585(12) Uani 1 1 d . A . H24A H 0.2266 0.1689 0.0405 0.088 Uiso 1 1 calc R . . H24B H 0.3258 0.0722 0.0279 0.088 Uiso 1 1 calc R . . H24C H 0.3909 0.1782 0.0733 0.088 Uiso 1 1 calc R . . C25 C 0.4358(4) 0.0199(3) 0.1768(2) 0.0530(11) Uani 1 1 d . A . H25A H 0.4681 -0.0267 0.1413 0.080 Uiso 1 1 calc R . . H25B H 0.4200 -0.0241 0.2183 0.080 Uiso 1 1 calc R . . H25C H 0.5062 0.0751 0.1965 0.080 Uiso 1 1 calc R . . C26 C 0.1823(3) 0.1152(3) 0.2405(2) 0.0352(8) Uani 1 1 d . A . H26 H 0.1568 0.0408 0.2388 0.042 Uiso 1 1 calc R . . C27 C 0.1439(4) 0.1838(3) 0.29358(19) 0.0375(9) Uani 1 1 d . A . H27 H 0.0937 0.1549 0.3270 0.045 Uiso 1 1 calc R . . C28 C 0.1792(4) 0.2949(3) 0.29751(19) 0.0355(8) Uani 1 1 d . A . C29 C 0.1422(4) 0.3687(3) 0.3547(2) 0.0496(11) Uani 1 1 d . . . H29A H 0.0662 0.3366 0.3727 0.074 Uiso 1 1 calc R A . H29B H 0.1129 0.4392 0.3316 0.074 Uiso 1 1 calc R . . H29C H 0.2233 0.3784 0.3970 0.074 Uiso 1 1 calc R . . B1 B -0.2985(4) 0.2721(3) 0.1379(3) 0.0360(10) Uani 1 1 d . . . B1' B -0.1244(4) 0.3450(4) -0.0443(2) 0.0326(9) Uani 1 1 d . A . B2 B -0.2667(4) 0.1775(4) 0.0706(2) 0.0374(10) Uani 1 1 d . A . B2' B -0.2687(4) 0.3809(4) -0.1229(2) 0.0381(10) Uani 1 1 d . . . B3 B -0.3139(4) 0.3114(3) 0.0443(2) 0.0325(9) Uani 1 1 d . A . B4 B -0.2452(4) 0.4030(4) 0.1162(2) 0.0334(9) Uani 1 1 d . A . B4' B -0.2132(4) 0.4718(4) -0.0447(2) 0.0334(9) Uani 1 1 d . . . B5 B -0.1374(4) 0.3225(3) 0.1940(2) 0.0319(9) Uani 1 1 d . A . B5' B -0.3970(4) 0.4487(4) -0.0868(2) 0.0407(10) Uani 1 1 d . . . B6 B -0.1513(4) 0.1813(4) 0.1648(3) 0.0365(10) Uani 1 1 d . A . B6' B -0.4130(5) 0.2998(4) -0.1177(2) 0.0413(11) Uani 1 1 d . . . B7 B -0.1813(4) 0.2494(3) 0.0097(2) 0.0305(8) Uani 1 1 d . . . B7' B -0.2383(4) 0.2427(4) -0.0913(2) 0.0349(9) Uani 1 1 d . A . B8 B -0.1661(4) 0.3866(3) 0.0379(2) 0.0308(9) Uani 1 1 d . A . B9 B -0.04324(12) 0.41559(10) 0.13189(7) 0.0275(3) Uani 0.40 1 d P A 2 H9 H 0.0367 0.4805 0.1349 0.033 Uiso 0.40 1 calc PR A 2 B11 B -0.07497(17) 0.15178(15) 0.07967(9) 0.0352(4) Uani 0.60 1 d P A 1 H11 H -0.0084 0.0927 0.0582 0.042 Uiso 0.60 1 calc PR A 1 H1 H -0.402(3) 0.253(2) 0.1702(16) 0.048(12) Uiso 1 1 d . . . H1' H -0.014(3) 0.347(3) -0.0504(19) 0.037(10) Uiso 1 1 d . . . H2 H -0.338(4) 0.106(3) 0.050(2) 0.055(11) Uiso 1 1 d . . . H2' H -0.255(4) 0.403(3) -0.177(2) 0.057(12) Uiso 1 1 d . . . H4 H -0.295(3) 0.484(3) 0.1216(19) 0.045(10) Uiso 1 1 d . . . H4' H -0.166(4) 0.550(3) -0.051(2) 0.060(12) Uiso 1 1 d . . . H5 H -0.130(3) 0.351(3) 0.2514(18) 0.031(9) Uiso 1 1 d . . . H5' H -0.471(3) 0.509(3) -0.1241(18) 0.034(9) Uiso 1 1 d . . . H6 H -0.155(3) 0.114(3) 0.202(2) 0.042(10) Uiso 1 1 d . . . H6' H -0.491(4) 0.279(3) -0.1704(19) 0.031(9) Uiso 1 1 d . . . H7' H -0.201(4) 0.187(4) -0.133(3) 0.078(15) Uiso 1 1 d . . . H45' H -0.322(3) 0.488(3) -0.0264(19) 0.035(9) Uiso 1 1 d . . . H67' H -0.364(4) 0.207(3) -0.088(2) 0.045(10) Uiso 1 1 d . . . H91 H 0.057(9) 0.355(8) 0.128(5) 0.05(3) Uiso 0.40 1 d P . . H101 H 0.016(5) 0.229(4) 0.088(3) 0.014(13) Uiso 0.60 1 d P . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ru10 0.02743(16) 0.02606(16) 0.02436(16) 0.00178(12) 0.00350(12) -0.00052(12) S9 0.0270(6) 0.0286(7) 0.0242(6) 0.0011(5) 0.0015(5) 0.0017(5) S11 0.0355(9) 0.0342(10) 0.0342(9) -0.0017(7) 0.0054(8) -0.0026(7) S356 0.0264(4) 0.0520(6) 0.0369(5) -0.0003(4) 0.0044(4) -0.0011(4) C20 0.0307(18) 0.034(2) 0.0336(19) 0.0008(16) -0.0032(16) -0.0019(16) C21 0.0210(16) 0.042(3) 0.034(2) 0.0010(16) -0.0016(15) 0.0007(15) C22 0.0298(18) 0.031(2) 0.0328(18) 0.0024(15) -0.0058(15) 0.0081(15) C23 0.0356(19) 0.041(2) 0.046(2) -0.0082(18) 0.0029(18) 0.0052(17) C24 0.061(3) 0.075(3) 0.040(2) -0.001(2) 0.013(2) 0.019(2) C25 0.042(2) 0.050(3) 0.061(3) -0.010(2) 0.002(2) 0.0138(19) C26 0.0355(19) 0.0269(19) 0.038(2) 0.0069(16) -0.0015(17) 0.0022(15) C27 0.045(2) 0.038(2) 0.0259(18) 0.0107(16) 0.0033(17) 0.0013(17) C28 0.038(2) 0.035(2) 0.0264(18) 0.0008(16) -0.0048(16) 0.0012(17) C29 0.057(3) 0.053(3) 0.034(2) -0.0111(19) 0.0009(19) 0.001(2) B1 0.033(2) 0.034(3) 0.040(2) -0.0019(18) 0.0091(19) -0.0029(17) B1' 0.027(2) 0.040(3) 0.030(2) 0.0008(18) 0.0056(17) -0.0007(18) B2 0.037(2) 0.038(3) 0.038(2) -0.0019(19) 0.011(2) -0.0090(19) B2' 0.039(2) 0.048(3) 0.025(2) 0.0013(19) 0.0048(19) -0.003(2) B3 0.027(2) 0.037(3) 0.031(2) -0.0011(18) 0.0035(17) 0.0008(18) B4 0.032(2) 0.034(2) 0.033(2) -0.0002(18) 0.0063(18) 0.0034(18) B4' 0.028(2) 0.038(2) 0.033(2) 0.0024(18) 0.0060(17) 0.0001(18) B5 0.033(2) 0.036(2) 0.027(2) -0.0026(17) 0.0069(17) 0.0068(18) B5' 0.033(2) 0.052(3) 0.033(2) 0.006(2) -0.0002(19) 0.000(2) B6 0.032(2) 0.035(3) 0.042(2) 0.002(2) 0.0078(19) -0.0096(18) B6' 0.040(2) 0.051(3) 0.030(2) 0.000(2) 0.002(2) -0.005(2) B7 0.0287(19) 0.031(2) 0.030(2) -0.0048(18) 0.0049(16) -0.0014(18) B7' 0.033(2) 0.041(3) 0.031(2) -0.0049(19) 0.0088(18) -0.0020(19) B8 0.0274(19) 0.034(2) 0.029(2) 0.0005(17) 0.0037(17) -0.0025(17) B9 0.0270(6) 0.0286(7) 0.0242(6) 0.0011(5) 0.0015(5) 0.0017(5) B11 0.0355(9) 0.0342(10) 0.0342(9) -0.0017(7) 0.0054(8) -0.0026(7) _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 Ru10 C26 2.202(3) . ? Ru10 C20 2.210(3) . ? Ru10 C27 2.212(3) . ? Ru10 C21 2.231(3) . ? Ru10 B5 2.244(4) . ? Ru10 B6 2.249(4) . ? Ru10 C28 2.253(3) . ? Ru10 C22 2.255(3) . ? Ru10 S9 2.3490(12) . ? Ru10 S11 2.3533(17) . ? Ru10 H91 1.59(9) . ? Ru10 H101 1.66(5) . ? S9 B8 1.888(4) . ? S9 B4 1.964(4) . ? S9 B5 2.006(4) . ? S9 H91 1.26(9) . ? S11 B7 1.885(4) . ? S11 B2 1.900(5) . ? S11 B6 1.934(5) . ? S11 H101 1.30(5) . ? S356 B3 1.927(4) . ? S356 B5' 1.948(5) . ? S356 B6' 1.960(5) . ? C20 C21 1.410(5) . ? C20 C28 1.417(5) . ? C20 H20 0.9500 . ? C21 C22 1.415(5) . ? C21 H21 0.9500 . ? C22 C26 1.413(5) . ? C22 C23 1.506(5) . ? C23 C24 1.524(6) . ? C23 C25 1.551(5) . ? C23 H23 1.0000 . ? C24 H24A 0.9800 . ? C24 H24B 0.9800 . ? C24 H24C 0.9800 . ? C25 H25A 0.9800 . ? C25 H25B 0.9800 . ? C25 H25C 0.9800 . ? C26 C27 1.413(5) . ? C26 H26 0.9500 . ? C27 C28 1.414(5) . ? C27 H27 0.9500 . ? C28 C29 1.502(5) . ? C29 H29A 0.9800 . ? C29 H29B 0.9800 . ? C29 H29C 0.9800 . ? B1 B3 1.756(6) . ? B1 B4 1.775(6) . ? B1 B2 1.784(6) . ? B1 B5 1.790(6) . ? B1 B6 1.812(6) . ? B1 H1 1.33(3) . ? B1' B7 1.724(6) . ? B1' B8 1.739(6) . ? B1' B7' 1.772(6) . ? B1' B4' 1.795(6) . ? B1' B2' 1.823(6) . ? B1' H1' 1.13(3) . ? B2 B3 1.753(6) . ? B2 B7 1.797(6) . ? B2 B6 1.827(6) . ? B2 H2 1.14(4) . ? B2' B6' 1.771(6) . ? B2' B5' 1.784(7) . ? B2' B4' 1.800(6) . ? B2' B7' 1.802(7) . ? B2' H2' 1.06(4) . ? B3 B4 1.745(6) . ? B3 B8 1.766(6) . ? B3 B7 1.773(6) . ? B4 B8 1.813(6) . ? B4 B5 1.850(6) . ? B4 H4 1.13(4) . ? B4' B8 1.812(6) . ? B4' B5' 1.823(6) . ? B4' H4' 1.09(4) . ? B4' H45' 1.23(3) . ? B5 B6 1.818(6) . ? B5 H5 1.10(3) . ? B5' B6' 1.918(7) . ? B5' H5' 1.14(3) . ? B5' H45' 1.27(3) . ? B6 H6 1.09(4) . ? B6' B7' 1.826(6) . ? B6' H6' 1.11(3) . ? B6' H67' 1.31(4) . ? B7 B8 1.765(6) . ? B7 B7' 1.804(6) . ? B7' H7' 1.16(5) . ? B7' H67' 1.34(4) . ? 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 C26 Ru10 C20 78.19(13) . . ? C26 Ru10 C27 37.35(13) . . ? C20 Ru10 C27 66.20(14) . . ? C26 Ru10 C21 66.08(13) . . ? C20 Ru10 C21 37.03(13) . . ? C27 Ru10 C21 78.60(14) . . ? C26 Ru10 B5 128.64(15) . . ? C20 Ru10 B5 114.54(14) . . ? C27 Ru10 B5 99.63(14) . . ? C21 Ru10 B5 149.92(15) . . ? C26 Ru10 B6 98.34(15) . . ? C20 Ru10 B6 153.46(16) . . ? C27 Ru10 B6 94.93(15) . . ? C21 Ru10 B6 161.63(15) . . ? B5 Ru10 B6 47.74(16) . . ? C26 Ru10 C28 66.94(14) . . ? C20 Ru10 C28 37.00(13) . . ? C27 Ru10 C28 36.90(14) . . ? C21 Ru10 C28 67.00(14) . . ? B5 Ru10 C28 93.37(14) . . ? B6 Ru10 C28 117.29(15) . . ? C26 Ru10 C22 36.93(13) . . ? C20 Ru10 C22 66.64(13) . . ? C27 Ru10 C22 67.17(14) . . ? C21 Ru10 C22 36.77(12) . . ? B5 Ru10 C22 165.55(14) . . ? B6 Ru10 C22 124.89(15) . . ? C28 Ru10 C22 79.53(13) . . ? C26 Ru10 S9 170.19(10) . . ? C20 Ru10 S9 92.81(10) . . ? C27 Ru10 S9 134.97(10) . . ? C21 Ru10 S9 108.87(10) . . ? B5 Ru10 S9 51.74(11) . . ? B6 Ru10 S9 87.95(12) . . ? C28 Ru10 S9 103.49(10) . . ? C22 Ru10 S9 142.04(10) . . ? C26 Ru10 S11 97.67(10) . . ? C20 Ru10 S11 156.57(11) . . ? C27 Ru10 S11 123.25(11) . . ? C21 Ru10 S11 120.17(11) . . ? B5 Ru10 S11 86.24(11) . . ? B6 Ru10 S11 49.63(12) . . ? C28 Ru10 S11 159.77(11) . . ? C22 Ru10 S11 96.08(10) . . ? S9 Ru10 S11 92.14(5) . . ? C26 Ru10 H91 149(3) . . ? C20 Ru10 H91 82(3) . . ? C27 Ru10 H91 145(3) . . ? C21 Ru10 H91 83(3) . . ? B5 Ru10 H91 82(3) . . ? B6 Ru10 H91 110(3) . . ? C28 Ru10 H91 109(3) . . ? C22 Ru10 H91 112(3) . . ? S9 Ru10 H91 30(3) . . ? S11 Ru10 H91 91(3) . . ? C26 Ru10 H101 111.3(16) . . ? C20 Ru10 H101 128.0(17) . . ? C27 Ru10 H101 147.2(16) . . ? C21 Ru10 H101 98.0(17) . . ? B5 Ru10 H101 98.8(17) . . ? B6 Ru10 H101 78.1(17) . . ? C28 Ru10 H101 164.6(17) . . ? C22 Ru10 H101 90.5(17) . . ? S9 Ru10 H101 77.3(16) . . ? S11 Ru10 H101 32.2(16) . . ? H91 Ru10 H101 64(3) . . ? B8 S9 B4 56.11(17) . . ? B8 S9 B5 97.12(17) . . ? B4 S9 B5 55.55(17) . . ? B8 S9 Ru10 107.99(14) . . ? B4 S9 Ru10 109.48(14) . . ? B5 S9 Ru10 61.42(12) . . ? B8 S9 H91 100(4) . . ? B4 S9 H91 138(4) . . ? B5 S9 H91 101(4) . . ? Ru10 S9 H91 39(4) . . ? B7 S11 B2 56.69(18) . . ? B7 S11 B6 99.5(2) . . ? B2 S11 B6 56.92(18) . . ? B7 S11 Ru10 108.61(15) . . ? B2 S11 Ru10 111.00(15) . . ? B6 S11 Ru10 62.38(13) . . ? B7 S11 H101 83(2) . . ? B2 S11 H101 123(2) . . ? B6 S11 H101 100(2) . . ? Ru10 S11 H101 43(2) . . ? B3 S356 B5' 96.71(18) . . ? B3 S356 B6' 96.59(19) . . ? B5' S356 B6' 58.8(2) . . ? C21 C20 C28 122.2(4) . . ? C21 C20 Ru10 72.3(2) . . ? C28 C20 Ru10 73.1(2) . . ? C21 C20 H20 118.9 . . ? C28 C20 H20 118.9 . . ? Ru10 C20 H20 128.0 . . ? C20 C21 C22 120.5(4) . . ? C20 C21 Ru10 70.7(2) . . ? C22 C21 Ru10 72.57(19) . . ? C20 C21 H21 119.7 . . ? C22 C21 H21 119.7 . . ? Ru10 C21 H21 129.4 . . ? C26 C22 C21 117.4(3) . . ? C26 C22 C23 119.4(3) . . ? C21 C22 C23 123.1(4) . . ? C26 C22 Ru10 69.47(19) . . ? C21 C22 Ru10 70.66(19) . . ? C23 C22 Ru10 130.8(2) . . ? C22 C23 C24 113.9(3) . . ? C22 C23 C25 108.2(3) . . ? C24 C23 C25 111.1(3) . . ? C22 C23 H23 107.8 . . ? C24 C23 H23 107.8 . . ? C25 C23 H23 107.8 . . ? C23 C24 H24A 109.5 . . ? C23 C24 H24B 109.5 . . ? H24A C24 H24B 109.5 . . ? C23 C24 H24C 109.5 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 109.5 . . ? C23 C25 H25A 109.5 . . ? C23 C25 H25B 109.5 . . ? H25A C25 H25B 109.5 . . ? C23 C25 H25C 109.5 . . ? H25A C25 H25C 109.5 . . ? H25B C25 H25C 109.5 . . ? C22 C26 C27 122.0(3) . . ? C22 C26 Ru10 73.59(19) . . ? C27 C26 Ru10 71.7(2) . . ? C22 C26 H26 119.0 . . ? C27 C26 H26 119.0 . . ? Ru10 C26 H26 127.9 . . ? C26 C27 C28 120.7(3) . . ? C26 C27 Ru10 70.95(19) . . ? C28 C27 Ru10 73.12(19) . . ? C26 C27 H27 119.6 . . ? C28 C27 H27 119.6 . . ? Ru10 C27 H27 128.6 . . ? C27 C28 C20 117.2(3) . . ? C27 C28 C29 121.5(4) . . ? C20 C28 C29 121.3(4) . . ? C27 C28 Ru10 69.98(19) . . ? C20 C28 Ru10 69.89(19) . . ? C29 C28 Ru10 131.1(3) . . ? C28 C29 H29A 109.5 . . ? C28 C29 H29B 109.5 . . ? H29A C29 H29B 109.5 . . ? C28 C29 H29C 109.5 . . ? H29A C29 H29C 109.5 . . ? H29B C29 H29C 109.5 . . ? B3 B1 B4 59.2(2) . . ? B3 B1 B2 59.4(2) . . ? B4 B1 B2 109.1(3) . . ? B3 B1 B5 108.6(3) . . ? B4 B1 B5 62.5(2) . . ? B2 B1 B5 109.9(3) . . ? B3 B1 B6 108.0(3) . . ? B4 B1 B6 111.0(3) . . ? B2 B1 B6 61.1(2) . . ? B5 B1 B6 60.6(2) . . ? B3 B1 H1 126.5(13) . . ? B4 B1 H1 124.3(12) . . ? B2 B1 H1 119.0(12) . . ? B5 B1 H1 118.9(12) . . ? B6 B1 H1 115.7(12) . . ? B7 B1' B8 61.3(2) . . ? B7 B1' B7' 62.1(2) . . ? B8 B1' B7' 111.9(3) . . ? B7 B1' B4' 111.6(3) . . ? B8 B1' B4' 61.6(2) . . ? B7' B1' B4' 111.3(3) . . ? B7 B1' B2' 108.4(3) . . ? B8 B1' B2' 107.9(3) . . ? B7' B1' B2' 60.2(2) . . ? B4' B1' B2' 59.7(2) . . ? B7 B1' H1' 122.5(17) . . ? B8 B1' H1' 121.5(18) . . ? B7' B1' H1' 119.3(18) . . ? B4' B1' H1' 117.8(18) . . ? B2' B1' H1' 120.6(17) . . ? B3 B2 B1 59.5(2) . . ? B3 B2 B7 59.9(2) . . ? B1 B2 B7 107.4(3) . . ? B3 B2 B6 107.4(3) . . ? B1 B2 B6 60.2(2) . . ? B7 B2 B6 107.1(3) . . ? B3 B2 S11 112.1(3) . . ? B1 B2 S11 113.2(3) . . ? B7 B2 S11 61.26(19) . . ? B6 B2 S11 62.5(2) . . ? B3 B2 H2 122.4(19) . . ? B1 B2 H2 122.1(19) . . ? B7 B2 H2 122(2) . . ? B6 B2 H2 122(2) . . ? S11 B2 H2 115.7(19) . . ? B6' B2' B5' 65.3(3) . . ? B6' B2' B4' 113.7(3) . . ? B5' B2' B4' 61.1(2) . . ? B6' B2' B7' 61.5(3) . . ? B5' B2' B7' 113.7(3) . . ? B4' B2' B7' 109.7(3) . . ? B6' B2' B1' 108.1(3) . . ? B5' B2' B1' 108.3(3) . . ? B4' B2' B1' 59.4(2) . . ? B7' B2' B1' 58.5(2) . . ? B6' B2' H2' 119(2) . . ? B5' B2' H2' 119(2) . . ? B4' B2' H2' 120(2) . . ? B7' B2' H2' 119(2) . . ? B1' B2' H2' 123(2) . . ? B4 B3 B2 111.9(3) . . ? B4 B3 B1 60.9(2) . . ? B2 B3 B1 61.1(2) . . ? B4 B3 B8 62.2(2) . . ? B2 B3 B8 110.0(3) . . ? B1 B3 B8 109.7(3) . . ? B4 B3 B7 111.3(3) . . ? B2 B3 B7 61.3(2) . . ? B1 B3 B7 109.8(3) . . ? B8 B3 B7 59.8(2) . . ? B4 B3 S356 120.7(3) . . ? B2 B3 S356 121.8(3) . . ? B1 B3 S356 128.0(3) . . ? B8 B3 S356 114.9(3) . . ? B7 B3 S356 114.9(2) . . ? B3 B4 B1 59.8(2) . . ? B3 B4 B8 59.5(2) . . ? B1 B4 B8 106.7(3) . . ? B3 B4 B5 106.4(3) . . ? B1 B4 B5 59.1(2) . . ? B8 B4 B5 105.7(3) . . ? B3 B4 S9 111.0(3) . . ? B1 B4 S9 113.0(3) . . ? B8 B4 S9 59.84(17) . . ? B5 B4 S9 63.39(18) . . ? B3 B4 H4 122.7(17) . . ? B1 B4 H4 128.6(18) . . ? B8 B4 H4 116.9(19) . . ? B5 B4 H4 126.1(18) . . ? S9 B4 H4 111.7(18) . . ? B1' B4' B2' 60.9(2) . . ? B1' B4' B8 57.7(2) . . ? B2' B4' B8 105.8(3) . . ? B1' B4' B5' 107.8(3) . . ? B2' B4' B5' 59.0(2) . . ? B8 B4' B5' 106.9(3) . . ? B1' B4' H4' 123(2) . . ? B2' B4' H4' 122(2) . . ? B8 B4' H4' 125(2) . . ? B5' B4' H4' 120(2) . . ? B1' B4' H45' 127.4(16) . . ? B2' B4' H45' 101.6(16) . . ? B8 B4' H45' 85.9(16) . . ? B5' B4' H45' 44.1(15) . . ? H4' B4' H45' 108(3) . . ? B1 B5 B6 60.3(2) . . ? B1 B5 B4 58.3(2) . . ? B6 B5 B4 107.4(3) . . ? B1 B5 S9 110.4(2) . . ? B6 B5 S9 113.1(2) . . ? B4 B5 S9 61.06(18) . . ? B1 B5 Ru10 119.4(2) . . ? B6 B5 Ru10 66.28(18) . . ? B4 B5 Ru10 118.7(2) . . ? S9 B5 Ru10 66.84(13) . . ? B1 B5 H5 120.1(17) . . ? B6 B5 H5 124.8(17) . . ? B4 B5 H5 117.4(17) . . ? S9 B5 H5 115.9(17) . . ? Ru10 B5 H5 112.7(16) . . ? B2' B5' B4' 59.9(2) . . ? B2' B5' B6' 57.0(2) . . ? B4' B5' B6' 106.1(3) . . ? B2' B5' S356 109.0(3) . . ? B4' B5' S356 113.1(3) . . ? B6' B5' S356 60.9(2) . . ? B2' B5' H5' 119.5(17) . . ? B4' B5' H5' 125.5(17) . . ? B6' B5' H5' 116.6(17) . . ? S356 B5' H5' 116.4(17) . . ? B2' B5' H45' 100.7(15) . . ? B4' B5' H45' 42.3(15) . . ? B6' B5' H45' 127.8(15) . . ? S356 B5' H45' 91.3(16) . . ? H5' B5' H45' 115(2) . . ? B1 B6 B5 59.1(2) . . ? B1 B6 B2 58.7(2) . . ? B5 B6 B2 106.8(3) . . ? B1 B6 S11 110.3(3) . . ? B5 B6 S11 113.8(3) . . ? B2 B6 S11 60.6(2) . . ? B1 B6 Ru10 118.1(3) . . ? B5 B6 Ru10 65.97(18) . . ? B2 B6 Ru10 118.8(3) . . ? S11 B6 Ru10 67.99(14) . . ? B1 B6 H6 119.7(19) . . ? B5 B6 H6 124(2) . . ? B2 B6 H6 118.1(18) . . ? S11 B6 H6 117(2) . . ? Ru10 B6 H6 113.3(18) . . ? B2' B6' B7' 60.1(2) . . ? B2' B6' B5' 57.7(3) . . ? B7' B6' B5' 106.6(3) . . ? B2' B6' S356 109.1(3) . . ? B7' B6' S356 112.8(3) . . ? B5' B6' S356 60.3(2) . . ? B2' B6' H6' 118.8(18) . . ? B7' B6' H6' 123.9(18) . . ? B5' B6' H6' 117.8(18) . . ? S356 B6' H6' 118.1(18) . . ? B2' B6' H67' 106.9(16) . . ? B7' B6' H67' 47.0(16) . . ? B5' B6' H67' 136.0(17) . . ? S356 B6' H67' 94.7(17) . . ? H6' B6' H67' 106(2) . . ? B1' B7 B8 59.8(2) . . ? B1' B7 B3 106.8(3) . . ? B8 B7 B3 59.9(2) . . ? B1' B7 B2 165.6(3) . . ? B8 B7 B2 108.1(3) . . ? B3 B7 B2 58.8(2) . . ? B1' B7 B7' 60.3(2) . . ? B8 B7 B7' 109.2(3) . . ? B3 B7 B7' 108.4(3) . . ? B2 B7 B7' 122.7(3) . . ? B1' B7 S11 128.4(3) . . ? B8 B7 S11 114.8(2) . . ? B3 B7 S11 111.9(3) . . ? B2 B7 S11 62.1(2) . . ? B7' B7 S11 130.8(3) . . ? B1' B7' B2' 61.3(2) . . ? B1' B7' B7 57.6(2) . . ? B2' B7' B7 105.9(3) . . ? B1' B7' B6' 107.9(3) . . ? B2' B7' B6' 58.4(2) . . ? B7 B7' B6' 107.1(3) . . ? B1' B7' H7' 119(2) . . ? B2' B7' H7' 114(2) . . ? B7 B7' H7' 130(2) . . ? B6' B7' H7' 119(2) . . ? B1' B7' H67' 134.9(17) . . ? B2' B7' H67' 103.9(17) . . ? B7 B7' H67' 91.9(16) . . ? B6' B7' H67' 45.7(17) . . ? H7' B7' H67' 106(3) . . ? B1' B8 B7 58.9(2) . . ? B1' B8 B3 106.5(3) . . ? B7 B8 B3 60.3(2) . . ? B1' B8 B4' 60.7(2) . . ? B7 B8 B4' 108.9(3) . . ? B3 B8 B4' 108.2(3) . . ? B1' B8 B4 164.8(3) . . ? B7 B8 B4 108.5(3) . . ? B3 B8 B4 58.3(2) . . ? B4' B8 B4 121.8(3) . . ? B1' B8 S9 127.7(3) . . ? B7 B8 S9 116.1(3) . . ? B3 B8 S9 113.6(2) . . ? B4' B8 S9 129.2(3) . . ? B4 B8 S9 64.05(18) . . ? _diffrn_measured_fraction_theta_max 0.991 _diffrn_reflns_theta_full 27.49 _diffrn_measured_fraction_theta_full 0.991 _refine_diff_density_max 0.474 _refine_diff_density_min -0.928 _refine_diff_density_rms 0.125