# Supplementary Material (ESI) for Chemical Communications # This journal is (c) The Royal Society of Chemistry 2007 data_global _journal_name_full Chem.Commun. #======================================================== # 1. SUBMISSION DETAILS _journal_coden_Cambridge 0182 _publ_contact_author ; Alan Welch Department of Chemistry Heriot-Watt University Edinburgh EH14 4AS UK ; _publ_contact_author_phone '0131 451-3217' _publ_contact_author_fax '0131 451 3180' _publ_contact_author_email A.J.Welch@hw.ac.uk _publ_requested_coeditor_name ? _publ_contact_letter ; Here is the CIF file for the six structures in a manuscript entitled,"Symmetric and asymmetric 13-vertex bimetallacarboranes by polyhedral expansion Please could you also forward the CCDC deposition numbers to Alan Welch at A.J.Welch@hw.ac.uk Thank you Georgina Rosair (G.M.Rosair@hw.ac.uk) ; _publ_section_title ; Symmetric and asymmetric 13-vertex bimetallacarboranes by polyhedral expansion ; # The loop structure below should contain the names and addresses of all # authors, in the required order of publication. Repeat as necessary. loop_ _publ_author_name _publ_author_address M.E.Lopez ; William Perkin Building School of Engineering & Physical Sciences Heriot-Watt University Edinburgh EH14 4AS UK ; M.J.Eadie ; William Perkin Building School of Engineering & Physical Sciences Heriot-Watt University Edinburgh EH14 4AS UK ; D.Ellis ; William Perkin Building School of Engineering & Physical Sciences Heriot-Watt University Edinburgh EH14 4AS UK ; A.Horneber ; William Perkin Building School of Engineering & Physical Sciences Heriot-Watt University Edinburgh EH14 4AS UK ; S.A.Macgregor ; William Perkin Building School of Engineering & Physical Sciences Heriot-Watt University Edinburgh EH14 4AS UK ; ; G.M.Rosair ; ; William Perkin Building School of Engineering & Physical Sciences Heriot-Watt University Edinburgh EH14 4AS UK ; A.J.Welch ; William Perkin Building School of Engineering & Physical Sciences Heriot-Watt University Edinburgh EH14 4AS UK ; _publ_contact_author_name 'Alan Welch' #====================================================== data_x80969cmpd1 _database_code_depnum_ccdc_archive 'CCDC 640207' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C13 H26 B9 Cl3 Ru' _chemical_formula_weight 487.05 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' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1)/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 9.6764(6) _cell_length_b 9.6037(5) _cell_length_c 22.9526(11) _cell_angle_alpha 90.00 _cell_angle_beta 101.127(3) _cell_angle_gamma 90.00 _cell_volume 2092.9(2) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 7437 _cell_measurement_theta_min 3.03 _cell_measurement_theta_max 37.08 _exptl_crystal_description NEEDLE _exptl_crystal_colour colourless _exptl_crystal_size_max 0.42 _exptl_crystal_size_mid 0.18 _exptl_crystal_size_min 0.14 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.546 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 976 _exptl_absorpt_coefficient_mu 1.127 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.767 _exptl_absorpt_correction_T_max 0.854 _exptl_absorpt_process_details 'Bruker SADABS' _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count 0 _diffrn_standards_interval_time 0 _diffrn_standards_decay_% 0 _diffrn_reflns_number 68251 _diffrn_reflns_av_R_equivalents 0.0548 _diffrn_reflns_av_sigmaI/netI 0.0675 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -43 _diffrn_reflns_limit_l_max 39 _diffrn_reflns_theta_min 2.79 _diffrn_reflns_theta_max 43.45 _reflns_number_total 15490 _reflns_number_gt 10645 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0256P)^2^+1.0162P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 15490 _refine_ls_number_parameters 236 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0797 _refine_ls_R_factor_gt 0.0397 _refine_ls_wR_factor_ref 0.0793 _refine_ls_wR_factor_gt 0.0686 _refine_ls_goodness_of_fit_ref 1.013 _refine_ls_restrained_S_all 1.013 _refine_ls_shift/su_max 0.001 _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 Ru3 Ru 0.343960(10) 1.013695(9) 0.114979(4) 0.00872(2) Uani 1 1 d . . . C1 C 0.55717(13) 0.96814(12) 0.16102(5) 0.01068(19) Uani 1 1 d . . . H1C H 0.5646 0.8518 0.1621 0.013 Uiso 1 1 calc R . . C2 C 0.46665(13) 1.05332(12) 0.20271(5) 0.01066(19) Uani 1 1 d . . . H2C H 0.4094 0.9979 0.2339 0.013 Uiso 1 1 calc R . . B4 B 0.55546(15) 1.05145(15) 0.09460(6) 0.0115(2) Uani 1 1 d . . . H4C H 0.5629 0.9999 0.0515 0.014 Uiso 1 1 calc R . . B5 B 0.70645(15) 1.05613(15) 0.15474(7) 0.0130(2) Uani 1 1 d . . . H5C H 0.8083 1.0059 0.1503 0.016 Uiso 1 1 calc R . . B6 B 0.64785(16) 1.05297(15) 0.22310(6) 0.0130(2) Uani 1 1 d . . . H6C H 0.7093 1.0006 0.2635 0.016 Uiso 1 1 calc R . . B7 B 0.39475(15) 1.20441(14) 0.16834(6) 0.0115(2) Uani 1 1 d . . . H7C H 0.2948 1.2559 0.1746 0.014 Uiso 1 1 calc R . . B8 B 0.45565(16) 1.20959(14) 0.09820(6) 0.0118(2) Uani 1 1 d . . . H8C H 0.3985 1.2652 0.0578 0.014 Uiso 1 1 calc R . . B9 B 0.64434(16) 1.21200(15) 0.11661(6) 0.0125(2) Uani 1 1 d . . . H9C H 0.7065 1.2665 0.0871 0.015 Uiso 1 1 calc R . . B10 B 0.70065(16) 1.21248(15) 0.19565(7) 0.0132(2) Uani 1 1 d . . . H10C H 0.7985 1.2678 0.2180 0.016 Uiso 1 1 calc R . . B11 B 0.54711(16) 1.20502(15) 0.22705(6) 0.0130(2) Uani 1 1 d . . . H11C H 0.5427 1.2539 0.2710 0.016 Uiso 1 1 calc R . . B12 B 0.54549(16) 1.30490(15) 0.16194(6) 0.0123(2) Uani 1 1 d . . . H12C H 0.5418 1.4214 0.1627 0.015 Uiso 1 1 calc R . . C30 C 0.11995(14) 1.06577(14) 0.07834(7) 0.0168(2) Uani 1 1 d . . . C31 C 0.18780(14) 1.02193(13) 0.03194(6) 0.0153(2) Uani 1 1 d . . . H31A H 0.2010 1.0905 0.0007 0.018 Uiso 1 1 calc R . . C32 C 0.25748(14) 0.89136(13) 0.03445(5) 0.0127(2) Uani 1 1 d . . . H32 H 0.3191 0.8709 0.0052 0.015 Uiso 1 1 calc R . . C33 C 0.26019(13) 0.79985(12) 0.08347(5) 0.01103(19) Uani 1 1 d . . . C34 C 0.19344(14) 0.84480(13) 0.13012(6) 0.0132(2) Uani 1 1 d . . . H34 H 0.2125 0.7929 0.1686 0.016 Uiso 1 1 calc R . . C35 C 0.12522(14) 0.97548(14) 0.12782(7) 0.0160(2) Uani 1 1 d . . . H35 H 0.0959 1.0119 0.1644 0.019 Uiso 1 1 calc R . . C36 C 0.04758(16) 1.20490(16) 0.07619(8) 0.0257(3) Uani 1 1 d . . . H36A H -0.0543 1.1921 0.0636 0.039 Uiso 1 1 calc R . . H36B H 0.0822 1.2656 0.0478 0.039 Uiso 1 1 calc R . . H36C H 0.0677 1.2476 0.1157 0.039 Uiso 1 1 calc R . . C37 C 0.32697(15) 0.65699(13) 0.08557(6) 0.0146(2) Uani 1 1 d . . . H37 H 0.3506 0.6264 0.1280 0.018 Uiso 1 1 calc R . . C38 C 0.46111(16) 0.65168(15) 0.06002(7) 0.0195(3) Uani 1 1 d . . . H38A H 0.4384 0.6720 0.0174 0.029 Uiso 1 1 calc R . . H38B H 0.5029 0.5586 0.0662 0.029 Uiso 1 1 calc R . . H38C H 0.5282 0.7210 0.0800 0.029 Uiso 1 1 calc R . . C39 C 0.21699(18) 0.55607(16) 0.05173(10) 0.0320(4) Uani 1 1 d . . . H39A H 0.1349 0.5531 0.0709 0.048 Uiso 1 1 calc R . . H39B H 0.2581 0.4627 0.0520 0.048 Uiso 1 1 calc R . . H39C H 0.1877 0.5879 0.0106 0.048 Uiso 1 1 calc R . . C3S C 1.15176(15) 1.06167(15) 0.34130(7) 0.0185(3) Uani 1 1 d . . . D1 H 1.2157 0.9800 0.3521 0.026(5) Uiso 1 1 calc R . . Cl1 Cl 1.15056(5) 1.16098(5) 0.406180(19) 0.03234(9) Uani 1 1 d . . . Cl2 Cl 0.98188(4) 0.99991(4) 0.31169(2) 0.02917(9) Uani 1 1 d . . . Cl3 Cl 1.21529(5) 1.16187(4) 0.288015(18) 0.02632(8) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ru3 0.00817(4) 0.00859(3) 0.00934(4) -0.00098(3) 0.00156(3) -0.00025(3) C1 0.0098(5) 0.0107(5) 0.0115(5) 0.0004(3) 0.0021(4) 0.0001(4) C2 0.0107(5) 0.0111(4) 0.0099(5) -0.0006(3) 0.0014(4) -0.0007(4) B4 0.0115(6) 0.0122(5) 0.0113(5) -0.0003(4) 0.0036(4) -0.0005(4) B5 0.0097(6) 0.0142(5) 0.0150(6) 0.0006(4) 0.0022(5) -0.0001(4) B6 0.0120(6) 0.0146(5) 0.0116(6) 0.0009(4) 0.0003(5) -0.0007(5) B7 0.0115(6) 0.0105(5) 0.0128(6) -0.0012(4) 0.0031(4) 0.0000(4) B8 0.0128(6) 0.0113(5) 0.0113(5) 0.0005(4) 0.0024(4) -0.0011(4) B9 0.0118(6) 0.0141(6) 0.0119(6) 0.0000(4) 0.0033(4) -0.0023(4) B10 0.0118(6) 0.0139(6) 0.0132(6) -0.0001(4) 0.0007(5) -0.0027(4) B11 0.0143(6) 0.0132(5) 0.0112(6) -0.0018(4) 0.0017(5) -0.0029(5) B12 0.0127(6) 0.0116(5) 0.0124(6) -0.0003(4) 0.0022(5) -0.0010(4) C30 0.0099(5) 0.0139(5) 0.0240(7) -0.0039(4) -0.0033(5) 0.0011(4) C31 0.0152(5) 0.0121(5) 0.0160(5) 0.0001(4) -0.0035(4) -0.0011(4) C32 0.0140(5) 0.0123(5) 0.0109(5) -0.0010(4) 0.0003(4) -0.0012(4) C33 0.0104(5) 0.0106(4) 0.0120(5) -0.0011(4) 0.0018(4) -0.0014(4) C34 0.0122(5) 0.0150(5) 0.0130(5) -0.0027(4) 0.0037(4) -0.0033(4) C35 0.0102(5) 0.0163(5) 0.0223(6) -0.0073(5) 0.0051(4) -0.0014(4) C36 0.0144(6) 0.0172(6) 0.0418(9) -0.0072(6) -0.0038(6) 0.0042(5) C37 0.0164(6) 0.0125(5) 0.0154(5) 0.0017(4) 0.0043(4) 0.0020(4) C38 0.0161(6) 0.0173(6) 0.0263(7) -0.0012(5) 0.0067(5) 0.0026(5) C39 0.0198(7) 0.0133(6) 0.0642(13) -0.0110(7) 0.0112(8) -0.0022(5) C3S 0.0136(6) 0.0196(6) 0.0230(7) 0.0031(5) 0.0048(5) 0.0008(5) Cl1 0.02398(19) 0.0503(3) 0.02430(19) -0.00766(18) 0.00846(15) -0.00284(18) Cl2 0.01762(16) 0.02945(19) 0.0389(2) 0.00243(16) 0.00161(15) -0.00753(14) Cl3 0.02783(19) 0.02785(18) 0.02599(18) 0.00183(14) 0.01193(15) -0.00714(15) _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 Ru3 C2 2.1647(12) . ? Ru3 C1 2.1732(12) . ? Ru3 C31 2.1933(13) . ? Ru3 B7 2.2054(14) . ? Ru3 C32 2.2136(12) . ? Ru3 B4 2.2154(15) . ? Ru3 C35 2.2231(14) . ? Ru3 C30 2.2254(13) . ? Ru3 B8 2.2398(14) . ? Ru3 C34 2.2514(13) . ? Ru3 C33 2.2741(12) . ? C1 C2 1.6356(18) . ? C1 B5 1.7035(19) . ? C1 B4 1.7188(18) . ? C1 B6 1.7267(18) . ? C1 H1C 1.1200 . ? C2 B11 1.6950(18) . ? C2 B6 1.7252(19) . ? C2 B7 1.7321(18) . ? C2 H2C 1.1200 . ? B4 B9 1.790(2) . ? B4 B5 1.806(2) . ? B4 B8 1.810(2) . ? B4 H4C 1.1200 . ? B5 B6 1.768(2) . ? B5 B10 1.778(2) . ? B5 B9 1.779(2) . ? B5 H5C 1.1200 . ? B6 B11 1.768(2) . ? B6 B10 1.769(2) . ? B6 H6C 1.1200 . ? B7 B12 1.779(2) . ? B7 B11 1.795(2) . ? B7 B8 1.819(2) . ? B7 H7C 1.1200 . ? B8 B9 1.793(2) . ? B8 B12 1.8008(19) . ? B8 H8C 1.1200 . ? B9 B12 1.783(2) . ? B9 B10 1.791(2) . ? B9 H9C 1.1200 . ? B10 B11 1.774(2) . ? B10 B12 1.787(2) . ? B10 H10C 1.1200 . ? B11 B12 1.773(2) . ? B11 H11C 1.1200 . ? B12 H12C 1.1200 . ? C30 C31 1.419(2) . ? C30 C35 1.422(2) . ? C30 C36 1.5049(19) . ? C31 C32 1.4196(18) . ? C31 H31A 1.0000 . ? C32 C33 1.4240(17) . ? C32 H32 1.0000 . ? C33 C34 1.4202(18) . ? C33 C37 1.5133(17) . ? C34 C35 1.4143(19) . ? C34 H34 1.0000 . ? C35 H35 1.0000 . ? C36 H36A 0.9800 . ? C36 H36B 0.9800 . ? C36 H36C 0.9800 . ? C37 C38 1.525(2) . ? C37 C39 1.535(2) . ? C37 H37 1.0000 . ? C38 H38A 0.9800 . ? C38 H38B 0.9800 . ? C38 H38C 0.9800 . ? C39 H39A 0.9800 . ? C39 H39B 0.9800 . ? C39 H39C 0.9800 . ? C3S Cl2 1.7564(15) . ? C3S Cl3 1.7578(15) . ? C3S Cl1 1.7703(16) . ? C3S D1 1.0000 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C2 Ru3 C1 44.30(5) . . ? C2 Ru3 C31 164.61(5) . . ? C1 Ru3 C31 149.31(5) . . ? C2 Ru3 B7 46.69(5) . . ? C1 Ru3 B7 78.94(5) . . ? C31 Ru3 B7 119.67(5) . . ? C2 Ru3 C32 157.08(5) . . ? C1 Ru3 C32 118.01(5) . . ? C31 Ru3 C32 37.58(5) . . ? B7 Ru3 C32 155.83(5) . . ? C2 Ru3 B4 78.72(5) . . ? C1 Ru3 B4 46.10(5) . . ? C31 Ru3 B4 108.68(5) . . ? B7 Ru3 B4 82.26(5) . . ? C32 Ru3 B4 97.26(5) . . ? C2 Ru3 C35 105.72(5) . . ? C1 Ru3 C35 137.82(5) . . ? C31 Ru3 C35 66.88(6) . . ? B7 Ru3 C35 100.33(5) . . ? C32 Ru3 C35 78.87(5) . . ? B4 Ru3 C35 175.52(5) . . ? C2 Ru3 C30 129.15(5) . . ? C1 Ru3 C30 173.23(5) . . ? C31 Ru3 C30 37.44(5) . . ? B7 Ru3 C30 96.87(5) . . ? C32 Ru3 C30 67.67(5) . . ? B4 Ru3 C30 139.08(5) . . ? C35 Ru3 C30 37.28(6) . . ? C2 Ru3 B8 79.40(5) . . ? C1 Ru3 B8 78.95(5) . . ? C31 Ru3 B8 95.43(5) . . ? B7 Ru3 B8 48.29(5) . . ? C32 Ru3 B8 114.80(5) . . ? B4 Ru3 B8 47.94(5) . . ? C35 Ru3 B8 131.67(5) . . ? C30 Ru3 B8 102.32(5) . . ? C2 Ru3 C34 103.77(5) . . ? C1 Ru3 C34 111.20(5) . . ? C31 Ru3 C34 78.60(5) . . ? B7 Ru3 C34 126.45(5) . . ? C32 Ru3 C34 66.11(5) . . ? B4 Ru3 C34 143.32(5) . . ? C35 Ru3 C34 36.85(5) . . ? C30 Ru3 C34 66.94(5) . . ? B8 Ru3 C34 168.45(5) . . ? C2 Ru3 C33 123.53(4) . . ? C1 Ru3 C33 102.68(4) . . ? C31 Ru3 C33 67.21(5) . . ? B7 Ru3 C33 162.58(5) . . ? C32 Ru3 C33 36.97(4) . . ? B4 Ru3 C33 111.58(5) . . ? C35 Ru3 C33 66.61(5) . . ? C30 Ru3 C33 79.71(5) . . ? B8 Ru3 C33 149.11(5) . . ? C34 Ru3 C33 36.57(5) . . ? C2 C1 B5 111.10(9) . . ? C2 C1 B4 111.81(9) . . ? B5 C1 B4 63.72(8) . . ? C2 C1 B6 61.67(8) . . ? B5 C1 B6 62.07(8) . . ? B4 C1 B6 115.38(10) . . ? C2 C1 Ru3 67.57(6) . . ? B5 C1 Ru3 126.87(8) . . ? B4 C1 Ru3 68.24(6) . . ? B6 C1 Ru3 126.15(8) . . ? C2 C1 H1C 121.7 . . ? B5 C1 H1C 116.4 . . ? B4 C1 H1C 118.3 . . ? B6 C1 H1C 115.6 . . ? Ru3 C1 H1C 105.2 . . ? C1 C2 B11 111.04(10) . . ? C1 C2 B6 61.76(8) . . ? B11 C2 B6 62.24(8) . . ? C1 C2 B7 111.46(9) . . ? B11 C2 B7 63.17(8) . . ? B6 C2 B7 115.03(10) . . ? C1 C2 Ru3 68.12(6) . . ? B11 C2 Ru3 126.32(8) . . ? B6 C2 Ru3 126.74(8) . . ? B7 C2 Ru3 67.89(6) . . ? C1 C2 H2C 121.5 . . ? B11 C2 H2C 116.8 . . ? B6 C2 H2C 115.3 . . ? B7 C2 H2C 119.0 . . ? Ru3 C2 H2C 105.1 . . ? C1 B4 B9 103.23(9) . . ? C1 B4 B5 57.73(8) . . ? B9 B4 B5 59.29(8) . . ? C1 B4 B8 105.31(10) . . ? B9 B4 B8 59.74(8) . . ? B5 B4 B8 107.71(10) . . ? C1 B4 Ru3 65.65(6) . . ? B9 B4 Ru3 119.64(9) . . ? B5 B4 Ru3 119.12(9) . . ? B8 B4 Ru3 66.73(7) . . ? C1 B4 H4C 125.9 . . ? B9 B4 H4C 121.4 . . ? B5 B4 H4C 120.4 . . ? B8 B4 H4C 122.4 . . ? Ru3 B4 H4C 109.4 . . ? C1 B5 B6 59.61(8) . . ? C1 B5 B10 105.11(10) . . ? B6 B5 B10 59.85(8) . . ? C1 B5 B9 104.33(10) . . ? B6 B5 B9 108.37(10) . . ? B10 B5 B9 60.46(8) . . ? C1 B5 B4 58.55(8) . . ? B6 B5 B4 109.08(10) . . ? B10 B5 B4 108.74(10) . . ? B9 B5 B4 59.90(8) . . ? C1 B5 H5C 124.7 . . ? B6 B5 H5C 120.8 . . ? B10 B5 H5C 122.0 . . ? B9 B5 H5C 122.5 . . ? B4 B5 H5C 121.1 . . ? C2 B6 C1 56.57(7) . . ? C2 B6 B11 58.04(8) . . ? C1 B6 B11 103.57(10) . . ? C2 B6 B5 104.03(10) . . ? C1 B6 B5 58.32(8) . . ? B11 B6 B5 107.81(10) . . ? C2 B6 B10 104.48(10) . . ? C1 B6 B10 104.50(10) . . ? B11 B6 B10 60.20(8) . . ? B5 B6 B10 60.33(8) . . ? C2 B6 H6C 125.1 . . ? C1 B6 H6C 125.2 . . ? B11 B6 H6C 122.5 . . ? B5 B6 H6C 122.2 . . ? B10 B6 H6C 122.7 . . ? C2 B7 B12 103.21(10) . . ? C2 B7 B11 57.41(7) . . ? B12 B7 B11 59.50(8) . . ? C2 B7 B8 104.82(10) . . ? B12 B7 B8 60.07(8) . . ? B11 B7 B8 107.76(10) . . ? C2 B7 Ru3 65.42(6) . . ? B12 B7 Ru3 120.22(9) . . ? B11 B7 Ru3 118.84(8) . . ? B8 B7 Ru3 66.84(6) . . ? C2 B7 H7C 126.3 . . ? B12 B7 H7C 120.9 . . ? B11 B7 H7C 120.5 . . ? B8 B7 H7C 122.4 . . ? Ru3 B7 H7C 109.4 . . ? B9 B8 B12 59.47(8) . . ? B9 B8 B4 59.57(8) . . ? B12 B8 B4 106.58(10) . . ? B9 B8 B7 106.31(10) . . ? B12 B8 B7 58.86(8) . . ? B4 B8 B7 106.51(9) . . ? B9 B8 Ru3 118.26(8) . . ? B12 B8 Ru3 117.42(8) . . ? B4 B8 Ru3 65.32(6) . . ? B7 B8 Ru3 64.86(6) . . ? B9 B8 H8C 120.5 . . ? B12 B8 H8C 121.0 . . ? B4 B8 H8C 123.0 . . ? B7 B8 H8C 123.6 . . ? Ru3 B8 H8C 111.4 . . ? B5 B9 B12 107.61(10) . . ? B5 B9 B4 60.81(8) . . ? B12 B9 B4 108.25(10) . . ? B5 B9 B10 59.73(8) . . ? B12 B9 B10 60.00(8) . . ? B4 B9 B10 108.89(10) . . ? B5 B9 B8 109.70(10) . . ? B12 B9 B8 60.48(8) . . ? B4 B9 B8 60.69(8) . . ? B10 B9 B8 109.62(10) . . ? B5 B9 H9C 121.4 . . ? B12 B9 H9C 122.1 . . ? B4 B9 H9C 121.1 . . ? B10 B9 H9C 121.2 . . ? B8 B9 H9C 120.3 . . ? B6 B10 B11 59.87(8) . . ? B6 B10 B5 59.82(8) . . ? B11 B10 B5 107.15(10) . . ? B6 B10 B12 107.95(10) . . ? B11 B10 B12 59.75(8) . . ? B5 B10 B12 107.48(10) . . ? B6 B10 B9 107.83(10) . . ? B11 B10 B9 107.26(10) . . ? B5 B10 B9 59.81(8) . . ? B12 B10 B9 59.78(8) . . ? B6 B10 H10C 121.7 . . ? B11 B10 H10C 122.3 . . ? B5 B10 H10C 122.2 . . ? B12 B10 H10C 121.9 . . ? B9 B10 H10C 122.0 . . ? C2 B11 B6 59.72(8) . . ? C2 B11 B12 104.97(10) . . ? B6 B11 B12 108.59(11) . . ? C2 B11 B10 105.56(10) . . ? B6 B11 B10 59.93(8) . . ? B12 B11 B10 60.49(8) . . ? C2 B11 B7 59.42(7) . . ? B6 B11 B7 109.87(10) . . ? B12 B11 B7 59.78(8) . . ? B10 B11 B7 109.03(10) . . ? C2 B11 H11C 124.2 . . ? B6 B11 H11C 120.6 . . ? B12 B11 H11C 122.4 . . ? B10 B11 H11C 121.9 . . ? B7 B11 H11C 120.6 . . ? B11 B12 B7 60.72(8) . . ? B11 B12 B9 107.62(10) . . ? B7 B12 B9 108.51(10) . . ? B11 B12 B10 59.76(8) . . ? B7 B12 B10 109.19(10) . . ? B9 B12 B10 60.22(8) . . ? B11 B12 B8 109.52(10) . . ? B7 B12 B8 61.07(8) . . ? B9 B12 B8 60.05(8) . . ? B10 B12 B8 109.44(10) . . ? B11 B12 H12C 121.6 . . ? B7 B12 H12C 120.8 . . ? B9 B12 H12C 122.1 . . ? B10 B12 H12C 121.1 . . ? B8 B12 H12C 120.5 . . ? C31 C30 C35 117.91(12) . . ? C31 C30 C36 121.25(14) . . ? C35 C30 C36 120.82(14) . . ? C31 C30 Ru3 70.05(8) . . ? C35 C30 Ru3 71.27(8) . . ? C36 C30 Ru3 128.69(10) . . ? C30 C31 C32 121.12(12) . . ? C30 C31 Ru3 72.51(8) . . ? C32 C31 Ru3 71.99(7) . . ? C30 C31 H31A 119.0 . . ? C32 C31 H31A 119.0 . . ? Ru3 C31 H31A 119.0 . . ? C31 C32 C33 120.88(12) . . ? C31 C32 Ru3 70.43(7) . . ? C33 C32 Ru3 73.82(7) . . ? C31 C32 H32 119.1 . . ? C33 C32 H32 119.1 . . ? Ru3 C32 H32 119.1 . . ? C34 C33 C32 117.81(11) . . ? C34 C33 C37 120.34(11) . . ? C32 C33 C37 121.82(11) . . ? C34 C33 Ru3 70.84(7) . . ? C32 C33 Ru3 69.21(7) . . ? C37 C33 Ru3 133.22(9) . . ? C35 C34 C33 121.23(12) . . ? C35 C34 Ru3 70.49(7) . . ? C33 C34 Ru3 72.58(7) . . ? C35 C34 H34 118.7 . . ? C33 C34 H34 118.7 . . ? Ru3 C34 H34 118.7 . . ? C34 C35 C30 121.03(13) . . ? C34 C35 Ru3 72.66(8) . . ? C30 C35 Ru3 71.44(8) . . ? C34 C35 H35 119.0 . . ? C30 C35 H35 119.0 . . ? Ru3 C35 H35 119.0 . . ? C30 C36 H36A 109.5 . . ? C30 C36 H36B 109.5 . . ? H36A C36 H36B 109.5 . . ? C30 C36 H36C 109.5 . . ? H36A C36 H36C 109.5 . . ? H36B C36 H36C 109.5 . . ? C33 C37 C38 114.08(11) . . ? C33 C37 C39 107.83(11) . . ? C38 C37 C39 110.05(12) . . ? C33 C37 H37 108.2 . . ? C38 C37 H37 108.2 . . ? C39 C37 H37 108.2 . . ? C37 C38 H38A 109.5 . . ? C37 C38 H38B 109.5 . . ? H38A C38 H38B 109.5 . . ? C37 C38 H38C 109.5 . . ? H38A C38 H38C 109.5 . . ? H38B C38 H38C 109.5 . . ? C37 C39 H39A 109.5 . . ? C37 C39 H39B 109.5 . . ? H39A C39 H39B 109.5 . . ? C37 C39 H39C 109.5 . . ? H39A C39 H39C 109.5 . . ? H39B C39 H39C 109.5 . . ? Cl2 C3S Cl3 110.03(8) . . ? Cl2 C3S Cl1 110.48(8) . . ? Cl3 C3S Cl1 110.51(8) . . ? Cl2 C3S D1 108.6 . . ? Cl3 C3S D1 108.6 . . ? Cl1 C3S D1 108.6 . . ? _diffrn_measured_fraction_theta_max 0.974 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 1.019 _refine_diff_density_min -2.109 _refine_diff_density_rms 0.157 #===end data_x80817cmpd2 _database_code_depnum_ccdc_archive 'CCDC 640208' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C22 H39 B9 Ru2' _chemical_formula_sum 'C22 H39 B9 Ru2' _chemical_formula_weight 602.96 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' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1)/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 17.6580(11) _cell_length_b 19.3688(12) _cell_length_c 15.7105(10) _cell_angle_alpha 90.00 _cell_angle_beta 110.117(3) _cell_angle_gamma 90.00 _cell_volume 5045.4(5) _cell_formula_units_Z 8 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 6768 _cell_measurement_theta_min 2.58 _cell_measurement_theta_max 31.16 _exptl_crystal_description needle _exptl_crystal_colour red _exptl_crystal_size_max 0.72 _exptl_crystal_size_mid 0.34 _exptl_crystal_size_min 0.22 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.588 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2432 _exptl_absorpt_coefficient_mu 1.208 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.690 _exptl_absorpt_correction_T_max 0.767 _exptl_absorpt_process_details 'Bruker SADABS' _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count 0 _diffrn_standards_interval_time ? _diffrn_standards_decay_% 0 _diffrn_reflns_number 176146 _diffrn_reflns_av_R_equivalents 0.0989 _diffrn_reflns_av_sigmaI/netI 0.0728 _diffrn_reflns_limit_h_min -25 _diffrn_reflns_limit_h_max 27 _diffrn_reflns_limit_k_min -30 _diffrn_reflns_limit_k_max 30 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_theta_min 2.96 _diffrn_reflns_theta_max 33.77 _reflns_number_total 20092 _reflns_number_gt 13397 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0307P)^2^+10.5293P] 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 20092 _refine_ls_number_parameters 663 _refine_ls_number_restraints 6 _refine_ls_R_factor_all 0.0903 _refine_ls_R_factor_gt 0.0452 _refine_ls_wR_factor_ref 0.0981 _refine_ls_wR_factor_gt 0.0828 _refine_ls_goodness_of_fit_ref 1.011 _refine_ls_restrained_S_all 1.011 _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 Ru4A Ru 0.128457(14) 0.307657(13) -0.061307(16) 0.01582(5) Uani 1 1 d . . . Ru5A Ru 0.340181(14) 0.253377(13) 0.110650(16) 0.01595(5) Uani 1 1 d . . . B1A B 0.2382(2) 0.3253(2) 0.0574(2) 0.0198(7) Uani 1 1 d . . . H1A H 0.241(2) 0.3767(19) 0.089(2) 0.024 Uiso 1 1 d . . . C2A C 0.2657(2) 0.31469(19) -0.0263(2) 0.0232(7) Uani 1 1 d . . . H2A H 0.288(2) 0.357(2) -0.047(3) 0.028 Uiso 1 1 d . . . C3A C 0.20644(18) 0.25745(17) 0.0877(2) 0.0190(6) Uani 1 1 d . . . H3A H 0.188(2) 0.2629(19) 0.139(3) 0.023 Uiso 1 1 d . . . B6A B 0.2191(2) 0.2652(2) -0.1194(3) 0.0231(8) Uani 1 1 d . . . H6A H 0.218(2) 0.285(2) -0.187(3) 0.028 Uiso 1 1 d . . . B7A B 0.1423(2) 0.20252(19) 0.0074(2) 0.0181(7) Uani 1 1 d . . . H7A H 0.091(2) 0.1834(19) 0.022(2) 0.022 Uiso 1 1 d . . . B8A B 0.2403(2) 0.1755(2) 0.0853(2) 0.0183(7) Uani 1 1 d . . . H8A H 0.242(2) 0.1442(19) 0.141(2) 0.022 Uiso 1 1 d . . . B9A B 0.3173(2) 0.2415(2) -0.0384(3) 0.0232(8) Uani 1 1 d . . . H9A H 0.369(2) 0.254(2) -0.058(3) 0.028 Uiso 1 1 d . . . B10A B 0.1470(2) 0.2027(2) -0.1055(2) 0.0191(7) Uani 1 1 d . . . H10A H 0.095(2) 0.1848(19) -0.164(2) 0.023 Uiso 1 1 d . . . B11A B 0.3046(2) 0.1637(2) 0.0179(3) 0.0211(7) Uani 1 1 d . . . H11A H 0.347(2) 0.1242(19) 0.029(3) 0.025 Uiso 1 1 d . . . B12A B 0.2464(2) 0.1774(2) -0.0980(3) 0.0242(8) Uani 1 1 d . . . H12A H 0.258(2) 0.145(2) -0.148(3) 0.029 Uiso 1 1 d . . . B13A B 0.2012(2) 0.1399(2) -0.0244(2) 0.0208(7) Uani 1 1 d . . . H13A H 0.186(2) 0.087(2) -0.029(3) 0.025 Uiso 1 1 d . . . C40A C 0.04574(19) 0.36813(16) -0.0071(2) 0.0187(6) Uani 1 1 d . . . C41A C 0.09370(19) 0.41547(17) -0.0363(2) 0.0201(6) Uani 1 1 d . . . H41A H 0.1235 0.4498 0.0047 0.024 Uiso 1 1 calc R . . C42A C 0.0982(2) 0.41290(17) -0.1238(2) 0.0211(6) Uani 1 1 d . . . H42A H 0.1310 0.4452 -0.1407 0.025 Uiso 1 1 calc R . . C43A C 0.0540(2) 0.36238(17) -0.1872(2) 0.0213(6) Uani 1 1 d . . . C44A C 0.00384(19) 0.31707(17) -0.1596(2) 0.0193(6) Uani 1 1 d . . . H44A H -0.0284 0.2844 -0.2018 0.023 Uiso 1 1 calc R . . C45A C 0.00026(19) 0.31901(17) -0.0710(2) 0.0189(6) Uani 1 1 d . . . H45A H -0.0330 0.2871 -0.0543 0.023 Uiso 1 1 calc R . . C46A C 0.0551(2) 0.3613(2) -0.2822(2) 0.0297(8) Uani 1 1 d . . . H46D H 0.0267 0.4019 -0.3151 0.045 Uiso 1 1 calc R . . H46E H 0.0284 0.3193 -0.3129 0.045 Uiso 1 1 calc R . . H46F H 0.1111 0.3618 -0.2806 0.045 Uiso 1 1 calc R . . C47A C 0.0442(2) 0.37298(18) 0.0885(2) 0.0215(6) Uani 1 1 d . . . H47A H 0.1002 0.3836 0.1299 0.026 Uiso 1 1 calc R . . C48A C -0.0101(2) 0.4327(2) 0.0941(3) 0.0298(8) Uani 1 1 d . . . H48D H 0.0115 0.4761 0.0797 0.045 Uiso 1 1 calc R . . H48E H -0.0123 0.4353 0.1555 0.045 Uiso 1 1 calc R . . H48F H -0.0646 0.4252 0.0506 0.045 Uiso 1 1 calc R . . C49A C 0.0178(2) 0.30639(19) 0.1208(2) 0.0265(7) Uani 1 1 d . . . H49D H -0.0399 0.2991 0.0884 0.040 Uiso 1 1 calc R . . H49E H 0.0278 0.3094 0.1860 0.040 Uiso 1 1 calc R . . H49F H 0.0485 0.2676 0.1089 0.040 Uiso 1 1 calc R . . C50A C 0.4254(2) 0.20389(19) 0.2335(2) 0.0238(7) Uani 1 1 d . . . C51A C 0.3841(2) 0.2577(2) 0.2605(2) 0.0336(10) Uani 1 1 d . . . H51A H 0.3559 0.2480 0.3008 0.040 Uiso 1 1 calc R . . C52A C 0.3848(2) 0.3255(2) 0.2282(3) 0.0384(10) Uani 1 1 d . . . H52A H 0.3569 0.3609 0.2472 0.046 Uiso 1 1 calc R . . C53A C 0.4256(2) 0.3418(2) 0.1687(3) 0.0366(10) Uani 1 1 d . . . C54A C 0.4665(2) 0.2892(2) 0.1425(3) 0.0315(9) Uani 1 1 d . . . H54A H 0.4947 0.2994 0.1023 0.038 Uiso 1 1 calc R . . C55A C 0.46707(19) 0.2217(2) 0.1736(2) 0.0237(7) Uani 1 1 d . . . H55A H 0.4958 0.1871 0.1545 0.028 Uiso 1 1 calc R . . C56A C 0.4250(3) 0.4140(3) 0.1304(4) 0.0547(13) Uiso 1 1 d . . . H56D H 0.4695 0.4410 0.1717 0.082 Uiso 1 1 calc R . . H56E H 0.3737 0.4367 0.1240 0.082 Uiso 1 1 calc R . . H56F H 0.4314 0.4110 0.0710 0.082 Uiso 1 1 calc R . . C57A C 0.4290(3) 0.1340(2) 0.2762(3) 0.0449(11) Uani 1 1 d U . . H57A H 0.3751 0.1257 0.2820 0.054 Uiso 1 1 calc R . . C58A C 0.4905(2) 0.1357(2) 0.3721(3) 0.0406(10) Uani 1 1 d . . . H58D H 0.5434 0.1485 0.3698 0.061 Uiso 1 1 calc R . . H58E H 0.4939 0.0899 0.3998 0.061 Uiso 1 1 calc R . . H58F H 0.4738 0.1696 0.4084 0.061 Uiso 1 1 calc R . . C59A C 0.4447(4) 0.0760(3) 0.2254(4) 0.0777(18) Uiso 1 1 d . . . H59D H 0.4029 0.0742 0.1652 0.116 Uiso 1 1 calc R . . H59E H 0.4441 0.0329 0.2579 0.116 Uiso 1 1 calc R . . H59F H 0.4976 0.0819 0.2190 0.116 Uiso 1 1 calc R . . Ru4B Ru 0.309529(14) 0.626902(12) 0.498956(16) 0.01367(5) Uani 1 1 d . . . Ru5B Ru 0.204950(14) 0.614447(12) 0.682794(16) 0.01324(5) Uani 1 1 d . . . B1B B 0.2624(2) 0.56818(18) 0.5911(2) 0.0158(6) Uani 1 1 d . . . H1B H 0.268(2) 0.5114(19) 0.588(2) 0.019 Uiso 1 1 d . . . C2B C 0.18896(18) 0.61125(16) 0.5276(2) 0.0164(6) Uani 1 1 d . . . H2B H 0.144(2) 0.5814(19) 0.487(2) 0.020 Uiso 1 1 d . . . C3B C 0.32961(18) 0.61474(16) 0.6555(2) 0.0175(6) Uani 1 1 d . . . H3B H 0.378(2) 0.5883(19) 0.698(2) 0.021 Uiso 1 1 d . . . B6B B 0.1967(2) 0.68840(19) 0.4766(2) 0.0174(7) Uani 1 1 d . . . H6B H 0.154(2) 0.6953(18) 0.406(2) 0.021 Uiso 1 1 d . . . B7B B 0.3594(2) 0.69201(18) 0.6252(2) 0.0157(6) Uani 1 1 d . . . H7B H 0.425(2) 0.6975(18) 0.652(2) 0.019 Uiso 1 1 d . . . B8B B 0.3112(2) 0.68628(18) 0.7107(2) 0.0150(6) Uani 1 1 d . . . H8B H 0.349(2) 0.6909(18) 0.780(2) 0.018 Uiso 1 1 d . . . B9B B 0.1492(2) 0.68214(18) 0.5618(2) 0.0162(6) Uani 1 1 d . . . H9B H 0.084(2) 0.6824(18) 0.536(2) 0.019 Uiso 1 1 d . . . B10B B 0.2904(2) 0.73546(18) 0.5270(2) 0.0159(6) Uani 1 1 d . . . H10B H 0.314(2) 0.7708(18) 0.488(2) 0.019 Uiso 1 1 d . . . B11B B 0.2127(2) 0.72613(18) 0.6629(2) 0.0159(6) Uani 1 1 d . . . H11B H 0.189(2) 0.7585(18) 0.704(2) 0.019 Uiso 1 1 d . . . B12B B 0.2024(2) 0.75789(18) 0.5525(2) 0.0166(6) Uani 1 1 d . . . H12B H 0.170(2) 0.8068(18) 0.526(2) 0.020 Uiso 1 1 d . . . B13B B 0.2979(2) 0.75996(18) 0.6396(2) 0.0166(6) Uani 1 1 d . . . H13B H 0.324(2) 0.8098(19) 0.665(2) 0.020 Uiso 1 1 d . . . C40B C 0.2756(2) 0.58399(17) 0.3550(2) 0.0202(6) Uani 1 1 d . . . C41B C 0.3194(2) 0.64736(18) 0.3664(2) 0.0242(7) Uani 1 1 d . . . H41B H 0.2921 0.6890 0.3316 0.029 Uiso 1 1 calc R . . C42B C 0.3960(2) 0.65494(19) 0.4345(2) 0.0262(8) Uani 1 1 d . . . H42B H 0.4215 0.7017 0.4461 0.031 Uiso 1 1 calc R . . C43B C 0.4323(2) 0.60004(19) 0.4946(2) 0.0246(7) Uani 1 1 d . . . C44B C 0.38731(19) 0.53856(17) 0.4863(2) 0.0210(6) Uani 1 1 d . . . H44B H 0.4051 0.5037 0.5362 0.025 Uiso 1 1 calc R . . C45B C 0.31051(19) 0.53031(17) 0.4174(2) 0.0185(6) Uani 1 1 d . . . H45B H 0.2761 0.4903 0.4213 0.022 Uiso 1 1 calc R . . C46B C 0.5134(2) 0.6084(2) 0.5667(3) 0.0350(9) Uani 1 1 d . . . H46A H 0.5212 0.5720 0.6123 0.052 Uiso 1 1 calc R . . H46B H 0.5164 0.6536 0.5956 0.052 Uiso 1 1 calc R . . H46C H 0.5555 0.6050 0.5394 0.052 Uiso 1 1 calc R . . C47B C 0.1959(2) 0.57678(19) 0.2782(2) 0.0280(8) Uani 1 1 d . . . H47B H 0.1692 0.6231 0.2684 0.034 Uiso 1 1 calc R . . C48B C 0.1380(2) 0.5258(2) 0.2962(3) 0.0361(9) Uani 1 1 d . . . H48A H 0.1602 0.4790 0.3003 0.054 Uiso 1 1 calc R . . H48B H 0.0860 0.5278 0.2466 0.054 Uiso 1 1 calc R . . H48C H 0.1304 0.5376 0.3535 0.054 Uiso 1 1 calc R . . C49B C 0.2115(3) 0.5575(3) 0.1915(3) 0.0484(13) Uani 1 1 d . . . H49A H 0.2454 0.5929 0.1780 0.073 Uiso 1 1 calc R . . H49B H 0.1600 0.5545 0.1412 0.073 Uiso 1 1 calc R . . H49C H 0.2391 0.5128 0.1996 0.073 Uiso 1 1 calc R . . C50B C 0.23754(19) 0.57107(17) 0.8261(2) 0.0179(6) Uani 1 1 d . . . C51B C 0.18017(19) 0.62556(16) 0.8092(2) 0.0183(6) Uani 1 1 d . . . H51B H 0.1915 0.6648 0.8477 0.022 Uiso 1 1 calc R . . C52B C 0.10618(19) 0.62188(18) 0.7354(2) 0.0220(7) Uani 1 1 d . . . H52B H 0.0687 0.6588 0.7254 0.026 Uiso 1 1 calc R . . C53B C 0.08702(19) 0.56387(18) 0.6760(2) 0.0218(7) Uani 1 1 d . . . C54B C 0.14700(19) 0.51287(17) 0.6891(2) 0.0188(6) Uani 1 1 d . . . H54B H 0.1378 0.4756 0.6474 0.023 Uiso 1 1 calc R . . C55B C 0.22068(19) 0.51611(16) 0.7630(2) 0.0177(6) Uani 1 1 d . . . H55B H 0.2596 0.4807 0.7703 0.021 Uiso 1 1 calc R . . C56B C 0.0075(2) 0.5598(2) 0.5998(3) 0.0307(8) Uani 1 1 d . . . H56A H 0.0021 0.5992 0.5591 0.046 Uiso 1 1 calc R . . H56B H -0.0364 0.5607 0.6246 0.046 Uiso 1 1 calc R . . H56C H 0.0049 0.5168 0.5661 0.046 Uiso 1 1 calc R . . C57B C 0.3124(2) 0.57446(19) 0.9096(2) 0.0229(7) Uani 1 1 d . . . H57B H 0.3326 0.6231 0.9164 0.028 Uiso 1 1 calc R . . C58B C 0.2888(2) 0.5571(2) 0.9923(2) 0.0270(7) Uani 1 1 d . . . H58A H 0.2693 0.5094 0.9876 0.040 Uiso 1 1 calc R . . H58B H 0.2460 0.5885 0.9946 0.040 Uiso 1 1 calc R . . H58C H 0.3359 0.5624 1.0476 0.040 Uiso 1 1 calc R . . C59B C 0.3800(2) 0.5280(2) 0.9051(2) 0.0360(9) Uani 1 1 d . . . H59A H 0.3633 0.4796 0.9038 0.054 Uiso 1 1 calc R . . H59B H 0.4282 0.5359 0.9585 0.054 Uiso 1 1 calc R . . H59C H 0.3921 0.5383 0.8501 0.054 Uiso 1 1 calc R . . 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 Ru4A 0.01556(11) 0.01797(12) 0.01516(11) -0.00197(9) 0.00686(9) -0.00224(9) Ru5A 0.01384(10) 0.02058(13) 0.01427(10) 0.00054(9) 0.00590(8) 0.00177(9) B1A 0.0180(15) 0.0192(18) 0.0188(16) -0.0027(13) 0.0019(13) 0.0016(13) C2A 0.0220(15) 0.0267(18) 0.0222(16) 0.0011(13) 0.0091(13) -0.0025(13) C3A 0.0143(13) 0.0261(17) 0.0178(14) -0.0012(12) 0.0069(11) -0.0004(12) B6A 0.0216(17) 0.032(2) 0.0172(16) 0.0006(15) 0.0084(14) 0.0015(15) B7A 0.0169(15) 0.0199(18) 0.0151(15) 0.0004(13) 0.0026(12) -0.0015(13) B8A 0.0148(15) 0.0237(18) 0.0157(15) 0.0024(13) 0.0044(12) 0.0034(13) B9A 0.0203(17) 0.032(2) 0.0206(17) 0.0011(15) 0.0116(14) 0.0027(15) B10A 0.0206(16) 0.0227(18) 0.0134(15) -0.0024(13) 0.0051(13) 0.0008(13) B11A 0.0201(16) 0.0240(19) 0.0201(17) -0.0046(14) 0.0079(14) 0.0043(14) B12A 0.0244(18) 0.032(2) 0.0163(16) -0.0045(15) 0.0071(14) 0.0047(16) B13A 0.0210(16) 0.0226(19) 0.0167(16) -0.0023(13) 0.0038(13) 0.0019(14) C40A 0.0185(14) 0.0171(15) 0.0214(14) 0.0013(12) 0.0083(12) 0.0024(11) C41A 0.0219(15) 0.0174(15) 0.0225(15) -0.0039(12) 0.0093(13) -0.0003(12) C42A 0.0233(15) 0.0183(16) 0.0253(16) 0.0027(12) 0.0128(13) -0.0005(12) C43A 0.0268(16) 0.0185(16) 0.0188(15) 0.0012(12) 0.0079(13) 0.0022(12) C44A 0.0198(14) 0.0196(16) 0.0171(14) -0.0016(12) 0.0045(12) 0.0003(12) C45A 0.0179(14) 0.0188(15) 0.0217(15) 0.0035(12) 0.0091(12) 0.0002(11) C46A 0.042(2) 0.0273(19) 0.0233(17) 0.0004(14) 0.0155(16) -0.0027(16) C47A 0.0217(15) 0.0257(17) 0.0187(14) -0.0015(13) 0.0090(12) 0.0026(13) C48A 0.0345(19) 0.031(2) 0.0282(18) -0.0042(15) 0.0167(16) 0.0023(16) C49A 0.0287(17) 0.034(2) 0.0184(15) 0.0024(14) 0.0100(13) 0.0018(15) C50A 0.0216(15) 0.0322(19) 0.0138(14) 0.0045(13) 0.0013(12) -0.0040(13) C51A 0.0160(15) 0.072(3) 0.0126(14) -0.0077(17) 0.0051(12) -0.0074(17) C52A 0.0294(19) 0.038(2) 0.033(2) -0.0191(18) -0.0071(16) 0.0118(17) C53A 0.0245(17) 0.027(2) 0.043(2) 0.0070(17) -0.0077(17) -0.0065(15) C54A 0.0191(15) 0.047(2) 0.0253(17) 0.0135(16) 0.0040(14) -0.0063(15) C55A 0.0161(14) 0.038(2) 0.0170(14) 0.0012(13) 0.0053(12) 0.0075(13) C57A 0.040(2) 0.042(2) 0.037(2) 0.0187(18) -0.0070(18) -0.0103(18) C58A 0.030(2) 0.056(3) 0.0272(19) 0.0164(19) -0.0004(16) -0.0012(19) Ru4B 0.01662(11) 0.01318(11) 0.01406(10) -0.00112(8) 0.00894(8) -0.00208(8) Ru5B 0.01358(10) 0.01378(11) 0.01457(10) 0.00099(8) 0.00767(8) 0.00023(8) B1B 0.0196(15) 0.0137(16) 0.0186(15) -0.0012(12) 0.0123(13) -0.0021(12) C2B 0.0159(13) 0.0176(15) 0.0179(13) -0.0037(11) 0.0084(11) -0.0031(11) C3B 0.0173(13) 0.0174(15) 0.0186(14) 0.0020(11) 0.0072(11) 0.0031(11) B6B 0.0166(15) 0.0195(17) 0.0157(15) -0.0001(13) 0.0050(12) -0.0013(13) B7B 0.0150(14) 0.0153(16) 0.0171(15) -0.0015(12) 0.0059(12) -0.0016(12) B8B 0.0144(14) 0.0182(16) 0.0134(14) -0.0019(12) 0.0059(12) -0.0025(12) B9B 0.0151(14) 0.0157(16) 0.0177(15) 0.0009(12) 0.0056(12) 0.0006(12) B10B 0.0179(15) 0.0142(16) 0.0180(15) -0.0006(12) 0.0092(13) -0.0026(12) B11B 0.0154(14) 0.0165(16) 0.0180(15) -0.0020(12) 0.0083(12) 0.0000(12) B12B 0.0168(15) 0.0147(16) 0.0188(15) 0.0011(12) 0.0066(12) 0.0014(12) B13B 0.0182(15) 0.0144(16) 0.0210(16) -0.0008(13) 0.0117(13) -0.0001(12) C40B 0.0295(16) 0.0196(16) 0.0163(14) -0.0022(12) 0.0139(13) -0.0023(13) C41B 0.040(2) 0.0202(16) 0.0206(15) -0.0007(12) 0.0208(15) -0.0034(14) C42B 0.0347(19) 0.0235(17) 0.0337(19) -0.0094(14) 0.0287(16) -0.0109(14) C43B 0.0231(16) 0.0286(19) 0.0290(17) -0.0090(14) 0.0181(14) -0.0050(13) C44B 0.0218(15) 0.0220(16) 0.0233(16) -0.0052(13) 0.0128(13) 0.0022(12) C45B 0.0213(15) 0.0182(15) 0.0203(15) -0.0026(12) 0.0124(12) -0.0017(12) C46B 0.0193(16) 0.044(2) 0.047(2) -0.0173(19) 0.0170(16) -0.0048(15) C47B 0.042(2) 0.0230(18) 0.0146(14) -0.0011(13) 0.0048(14) 0.0021(15) C48B 0.0250(18) 0.060(3) 0.0212(17) -0.0062(17) 0.0050(15) -0.0042(18) C49B 0.076(3) 0.053(3) 0.0185(18) -0.0113(18) 0.020(2) -0.032(3) C50B 0.0211(14) 0.0204(15) 0.0162(13) 0.0014(11) 0.0116(12) -0.0001(12) C51B 0.0247(15) 0.0166(15) 0.0190(14) 0.0016(11) 0.0144(12) 0.0006(12) C52B 0.0210(15) 0.0237(17) 0.0278(16) 0.0086(13) 0.0168(13) 0.0053(13) C53B 0.0175(14) 0.0269(18) 0.0247(16) 0.0069(13) 0.0119(13) -0.0030(12) C54B 0.0198(14) 0.0189(15) 0.0224(15) 0.0028(12) 0.0131(12) -0.0044(12) C55B 0.0208(14) 0.0176(15) 0.0182(14) 0.0054(11) 0.0114(12) 0.0007(11) C56B 0.0186(15) 0.033(2) 0.040(2) 0.0073(16) 0.0091(15) -0.0037(14) C57B 0.0257(16) 0.0263(18) 0.0178(15) 0.0001(13) 0.0089(13) -0.0002(13) C58B 0.0343(19) 0.0311(19) 0.0171(15) 0.0030(13) 0.0109(14) 0.0058(15) C59B 0.0278(19) 0.058(3) 0.0203(17) -0.0003(17) 0.0059(15) 0.0119(18) _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 Ru4A B1A 2.206(3) . ? Ru4A B10A 2.209(4) . ? Ru4A C44A 2.219(3) . ? Ru4A C45A 2.227(3) . ? Ru4A C43A 2.231(3) . ? Ru4A C42A 2.246(3) . ? Ru4A C41A 2.249(3) . ? Ru4A B6A 2.253(4) . ? Ru4A C40A 2.255(3) . ? Ru4A B7A 2.279(4) . ? Ru4A C2A 2.297(3) . ? Ru4A C3A 2.471(3) . ? Ru5A B1A 2.201(4) . ? Ru5A C55A 2.202(3) . ? Ru5A C51A 2.213(3) . ? Ru5A B11A 2.215(4) . ? Ru5A C50A 2.215(3) . ? Ru5A C54A 2.222(4) . ? Ru5A C52A 2.232(4) . ? Ru5A B9A 2.247(4) . ? Ru5A B8A 2.250(4) . ? Ru5A C53A 2.256(4) . ? Ru5A C3A 2.265(3) . ? Ru5A C2A 2.413(3) . ? B1A C2A 1.563(5) . ? B1A C3A 1.566(5) . ? B1A H1A 1.11(4) . ? C2A B6A 1.706(5) . ? C2A B9A 1.731(5) . ? C2A H2A 1.01(4) . ? C3A B8A 1.702(5) . ? C3A B7A 1.739(5) . ? C3A H3A 0.97(4) . ? B6A B12A 1.768(6) . ? B6A B9A 1.821(5) . ? B6A B10A 1.824(6) . ? B6A H6A 1.13(4) . ? B7A B13A 1.778(5) . ? B7A B10A 1.805(5) . ? B7A B8A 1.820(5) . ? B7A H7A 1.08(4) . ? B8A B13A 1.762(5) . ? B8A B11A 1.815(5) . ? B8A H8A 1.06(4) . ? B9A B12A 1.781(6) . ? B9A B11A 1.799(6) . ? B9A H9A 1.09(4) . ? B10A B13A 1.784(5) . ? B10A B12A 1.787(5) . ? B10A H10A 1.11(4) . ? B11A B13A 1.775(5) . ? B11A B12A 1.775(5) . ? B11A H11A 1.05(4) . ? B12A B13A 1.771(6) . ? B12A H12A 1.08(4) . ? B13A H13A 1.05(4) . ? C40A C45A 1.415(4) . ? C40A C41A 1.427(5) . ? C40A C47A 1.515(4) . ? C41A C42A 1.404(5) . ? C41A H41A 0.9500 . ? C42A C43A 1.423(5) . ? C42A H42A 0.9500 . ? C43A C44A 1.417(5) . ? C43A C46A 1.499(5) . ? C44A C45A 1.415(4) . ? C44A H44A 0.9500 . ? C45A H45A 0.9500 . ? C46A H46D 0.9800 . ? C46A H46E 0.9800 . ? C46A H46F 0.9800 . ? C47A C49A 1.517(5) . ? C47A C48A 1.525(5) . ? C47A H47A 1.0000 . ? C48A H48D 0.9800 . ? C48A H48E 0.9800 . ? C48A H48F 0.9800 . ? C49A H49D 0.9800 . ? C49A H49E 0.9800 . ? C49A H49F 0.9800 . ? C50A C51A 1.417(5) . ? C50A C55A 1.422(5) . ? C50A C57A 1.502(5) . ? C51A C52A 1.410(6) . ? C51A H51A 0.9500 . ? C52A C53A 1.399(6) . ? C52A H52A 0.9500 . ? C53A C54A 1.390(6) . ? C53A C56A 1.522(6) . ? C54A C55A 1.394(5) . ? C54A H54A 0.9500 . ? C55A H55A 0.9500 . ? C56A H56D 0.9800 . ? C56A H56E 0.9800 . ? C56A H56F 0.9800 . ? C57A C59A 1.460(8) . ? C57A C58A 1.525(5) . ? C57A H57A 1.0000 . ? C58A H58D 0.9800 . ? C58A H58E 0.9800 . ? C58A H58F 0.9800 . ? C59A H59D 0.9800 . ? C59A H59E 0.9800 . ? C59A H59F 0.9800 . ? Ru4B C42B 2.172(3) . ? Ru4B C41B 2.185(3) . ? Ru4B B10B 2.198(4) . ? Ru4B B1B 2.216(3) . ? Ru4B B6B 2.243(4) . ? Ru4B C44B 2.245(3) . ? Ru4B C43B 2.253(3) . ? Ru4B B7B 2.258(3) . ? Ru4B C45B 2.271(3) . ? Ru4B C40B 2.288(3) . ? Ru4B C2B 2.342(3) . ? Ru4B C3B 2.373(3) . ? Ru5B C52B 2.176(3) . ? Ru5B C51B 2.186(3) . ? Ru5B B11B 2.197(4) . ? Ru5B B1B 2.217(3) . ? Ru5B C54B 2.235(3) . ? Ru5B B9B 2.239(3) . ? Ru5B C55B 2.247(3) . ? Ru5B B8B 2.255(3) . ? Ru5B C53B 2.270(3) . ? Ru5B C50B 2.283(3) . ? Ru5B C2B 2.358(3) . ? Ru5B C3B 2.383(3) . ? B1B C3B 1.556(5) . ? B1B C2B 1.576(5) . ? B1B H1B 1.11(4) . ? C2B B9B 1.711(5) . ? C2B B6B 1.722(5) . ? C2B H2B 1.01(4) . ? C3B B7B 1.708(5) . ? C3B B8B 1.723(5) . ? C3B H3B 1.02(4) . ? B6B B12B 1.778(5) . ? B6B B9B 1.811(5) . ? B6B B10B 1.815(5) . ? B6B H6B 1.12(4) . ? B7B B13B 1.770(5) . ? B7B B10B 1.811(5) . ? B7B B8B 1.823(5) . ? B7B H7B 1.09(4) . ? B8B B13B 1.777(5) . ? B8B B11B 1.814(5) . ? B8B H8B 1.07(4) . ? B9B B12B 1.775(5) . ? B9B B11B 1.811(5) . ? B9B H9B 1.08(4) . ? B10B B12B 1.787(5) . ? B10B B13B 1.792(5) . ? B10B H10B 1.09(4) . ? B11B B12B 1.789(5) . ? B11B B13B 1.791(5) . ? B11B H11B 1.08(4) . ? B12B B13B 1.769(5) . ? B12B H12B 1.11(4) . ? B13B H13B 1.08(4) . ? C40B C45B 1.417(5) . ? C40B C41B 1.429(5) . ? C40B C47B 1.512(5) . ? C41B C42B 1.414(5) . ? C41B H41B 1.0000 . ? C42B C43B 1.420(5) . ? C42B H42B 1.0000 . ? C43B C44B 1.412(5) . ? C43B C46B 1.498(5) . ? C44B C45B 1.423(4) . ? C44B H44B 1.0000 . ? C45B H45B 1.0000 . ? C46B H46A 0.9800 . ? C46B H46B 0.9800 . ? C46B H46C 0.9800 . ? C47B C48B 1.517(5) . ? C47B C49B 1.526(5) . ? C47B H47B 1.0000 . ? C48B H48A 0.9800 . ? C48B H48B 0.9800 . ? C48B H48C 0.9800 . ? C49B H49A 0.9800 . ? C49B H49B 0.9800 . ? C49B H49C 0.9800 . ? C50B C55B 1.415(4) . ? C50B C51B 1.423(4) . ? C50B C57B 1.510(4) . ? C51B C52B 1.419(5) . ? C51B H51B 0.9500 . ? C52B C53B 1.425(5) . ? C52B H52B 0.9500 . ? C53B C54B 1.411(5) . ? C53B C56B 1.501(5) . ? C54B C55B 1.416(4) . ? C54B H54B 0.9500 . ? C55B H55B 0.9500 . ? C56B H56A 0.9800 . ? C56B H56B 0.9800 . ? C56B H56C 0.9800 . ? C57B C59B 1.516(5) . ? C57B C58B 1.533(5) . ? C57B H57B 1.0000 . ? C58B H58A 0.9800 . ? C58B H58B 0.9800 . ? C58B H58C 0.9800 . ? C59B H59A 0.9800 . ? C59B H59B 0.9800 . ? C59B H59C 0.9800 . ? 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 B1A Ru4A B10A 103.08(13) . . ? B1A Ru4A C44A 161.53(13) . . ? B10A Ru4A C44A 94.33(12) . . ? B1A Ru4A C45A 128.28(13) . . ? B10A Ru4A C45A 109.05(13) . . ? C44A Ru4A C45A 37.12(11) . . ? B1A Ru4A C43A 139.01(13) . . ? B10A Ru4A C43A 105.32(12) . . ? C44A Ru4A C43A 37.15(12) . . ? C45A Ru4A C43A 67.51(12) . . ? B1A Ru4A C42A 103.71(13) . . ? B10A Ru4A C42A 137.44(13) . . ? C44A Ru4A C42A 65.88(12) . . ? C45A Ru4A C42A 78.29(12) . . ? C43A Ru4A C42A 37.06(12) . . ? B1A Ru4A C41A 85.53(13) . . ? B10A Ru4A C41A 171.26(12) . . ? C44A Ru4A C41A 77.30(12) . . ? C45A Ru4A C41A 65.68(12) . . ? C43A Ru4A C41A 66.46(12) . . ? C42A Ru4A C41A 36.42(12) . . ? B1A Ru4A B6A 81.90(14) . . ? B10A Ru4A B6A 48.24(14) . . ? C44A Ru4A B6A 114.89(13) . . ? C45A Ru4A B6A 148.81(13) . . ? C43A Ru4A B6A 95.62(13) . . ? C42A Ru4A B6A 104.44(14) . . ? C41A Ru4A B6A 133.17(14) . . ? B1A Ru4A C40A 95.47(13) . . ? B10A Ru4A C40A 141.45(13) . . ? C44A Ru4A C40A 66.66(12) . . ? C45A Ru4A C40A 36.80(11) . . ? C43A Ru4A C40A 80.06(12) . . ? C42A Ru4A C40A 66.79(12) . . ? C41A Ru4A C40A 36.93(11) . . ? B6A Ru4A C40A 170.10(14) . . ? B1A Ru4A B7A 79.49(13) . . ? B10A Ru4A B7A 47.41(13) . . ? C44A Ru4A B7A 108.80(12) . . ? C45A Ru4A B7A 93.52(12) . . ? C43A Ru4A B7A 141.21(12) . . ? C42A Ru4A B7A 171.50(13) . . ? C41A Ru4A B7A 137.59(13) . . ? B6A Ru4A B7A 83.72(14) . . ? C40A Ru4A B7A 105.25(13) . . ? B1A Ru4A C2A 40.57(13) . . ? B10A Ru4A C2A 82.64(13) . . ? C44A Ru4A C2A 150.93(12) . . ? C45A Ru4A C2A 166.99(12) . . ? C43A Ru4A C2A 115.82(12) . . ? C42A Ru4A C2A 97.10(12) . . ? C41A Ru4A C2A 103.41(12) . . ? B6A Ru4A C2A 44.02(13) . . ? C40A Ru4A C2A 130.21(12) . . ? B7A Ru4A C2A 90.41(13) . . ? B1A Ru4A C3A 38.59(13) . . ? B10A Ru4A C3A 80.87(12) . . ? C44A Ru4A C3A 141.98(11) . . ? C45A Ru4A C3A 109.01(11) . . ? C43A Ru4A C3A 173.54(12) . . ? C42A Ru4A C3A 137.96(12) . . ? C41A Ru4A C3A 107.26(11) . . ? B6A Ru4A C3A 89.90(12) . . ? C40A Ru4A C3A 93.96(11) . . ? B7A Ru4A C3A 42.71(11) . . ? C2A Ru4A C3A 66.30(11) . . ? B1A Ru5A C55A 156.89(14) . . ? B1A Ru5A C51A 108.80(15) . . ? C55A Ru5A C51A 66.56(13) . . ? B1A Ru5A B11A 103.67(14) . . ? C55A Ru5A B11A 95.25(14) . . ? C51A Ru5A B11A 130.24(16) . . ? B1A Ru5A C50A 145.72(14) . . ? C55A Ru5A C50A 37.56(12) . . ? C51A Ru5A C50A 37.33(14) . . ? B11A Ru5A C50A 100.82(14) . . ? B1A Ru5A C54A 120.98(15) . . ? C55A Ru5A C54A 36.72(14) . . ? C51A Ru5A C54A 77.95(13) . . ? B11A Ru5A C54A 115.35(15) . . ? C50A Ru5A C54A 67.09(13) . . ? B1A Ru5A C52A 85.87(14) . . ? C55A Ru5A C52A 77.75(13) . . ? C51A Ru5A C52A 36.98(16) . . ? B11A Ru5A C52A 167.10(16) . . ? C50A Ru5A C52A 67.02(14) . . ? C54A Ru5A C52A 65.01(16) . . ? B1A Ru5A B9A 80.70(14) . . ? C55A Ru5A B9A 103.31(13) . . ? C51A Ru5A B9A 169.86(14) . . ? B11A Ru5A B9A 47.54(15) . . ? C50A Ru5A B9A 133.49(14) . . ? C54A Ru5A B9A 94.23(14) . . ? C52A Ru5A B9A 144.34(17) . . ? B1A Ru5A B8A 82.43(13) . . ? C55A Ru5A B8A 120.46(13) . . ? C51A Ru5A B8A 100.37(14) . . ? B11A Ru5A B8A 47.95(14) . . ? C50A Ru5A B8A 96.87(13) . . ? C54A Ru5A B8A 156.05(14) . . ? C52A Ru5A B8A 126.72(16) . . ? B9A Ru5A B8A 84.12(14) . . ? B1A Ru5A C53A 91.11(14) . . ? C55A Ru5A C53A 66.06(14) . . ? C51A Ru5A C53A 66.44(16) . . ? B11A Ru5A C53A 149.28(16) . . ? C50A Ru5A C53A 79.46(13) . . ? C54A Ru5A C53A 36.16(15) . . ? C52A Ru5A C53A 36.32(17) . . ? B9A Ru5A C53A 110.79(16) . . ? B8A Ru5A C53A 162.67(16) . . ? B1A Ru5A C3A 41.02(13) . . ? C55A Ru5A C3A 157.72(12) . . ? C51A Ru5A C3A 97.63(12) . . ? B11A Ru5A C3A 83.03(13) . . ? C50A Ru5A C3A 120.80(12) . . ? C54A Ru5A C3A 159.40(14) . . ? C52A Ru5A C3A 99.29(14) . . ? B9A Ru5A C3A 91.93(13) . . ? B8A Ru5A C3A 44.29(12) . . ? C53A Ru5A C3A 123.61(14) . . ? B1A Ru5A C2A 39.28(13) . . ? C55A Ru5A C2A 134.10(12) . . ? C51A Ru5A C2A 144.51(15) . . ? B11A Ru5A C2A 81.67(13) . . ? C50A Ru5A C2A 171.16(12) . . ? C54A Ru5A C2A 104.14(12) . . ? C52A Ru5A C2A 111.01(14) . . ? B9A Ru5A C2A 43.44(13) . . ? B8A Ru5A C2A 91.08(12) . . ? C53A Ru5A C2A 94.04(13) . . ? C3A Ru5A C2A 67.80(12) . . ? C2A B1A C3A 113.2(3) . . ? C2A B1A Ru5A 77.7(2) . . ? C3A B1A Ru5A 71.67(18) . . ? C2A B1A Ru4A 72.87(18) . . ? C3A B1A Ru4A 79.91(19) . . ? Ru5A B1A Ru4A 126.12(17) . . ? C2A B1A H1A 121.1(19) . . ? C3A B1A H1A 125.7(19) . . ? Ru5A B1A H1A 119.5(19) . . ? Ru4A B1A H1A 114.3(19) . . ? B1A C2A B6A 126.7(3) . . ? B1A C2A B9A 121.8(3) . . ? B6A C2A B9A 64.0(2) . . ? B1A C2A Ru4A 66.57(17) . . ? B6A C2A Ru4A 66.62(17) . . ? B9A C2A Ru4A 118.4(2) . . ? B1A C2A Ru5A 63.04(18) . . ? B6A C2A Ru5A 116.3(2) . . ? B9A C2A Ru5A 63.19(17) . . ? Ru4A C2A Ru5A 113.03(14) . . ? B1A C2A H2A 116(2) . . ? B6A C2A H2A 108(2) . . ? B9A C2A H2A 111(2) . . ? Ru4A C2A H2A 118(2) . . ? Ru5A C2A H2A 123(2) . . ? B1A C3A B8A 127.6(3) . . ? B1A C3A B7A 120.3(3) . . ? B8A C3A B7A 63.8(2) . . ? B1A C3A Ru5A 67.31(17) . . ? B8A C3A Ru5A 67.40(16) . . ? B7A C3A Ru5A 118.5(2) . . ? B1A C3A Ru4A 61.50(16) . . ? B8A C3A Ru4A 115.58(19) . . ? B7A C3A Ru4A 62.73(15) . . ? Ru5A C3A Ru4A 112.03(13) . . ? B1A C3A H3A 115(2) . . ? B8A C3A H3A 110(2) . . ? B7A C3A H3A 111(2) . . ? Ru5A C3A H3A 120(2) . . ? Ru4A C3A H3A 121(2) . . ? C2A B6A B12A 110.9(3) . . ? C2A B6A B9A 58.7(2) . . ? B12A B6A B9A 59.5(2) . . ? C2A B6A B10A 114.9(3) . . ? B12A B6A B10A 59.6(2) . . ? B9A B6A B10A 106.5(3) . . ? C2A B6A Ru4A 69.36(18) . . ? B12A B6A Ru4A 117.3(2) . . ? B9A B6A Ru4A 116.5(2) . . ? B10A B6A Ru4A 64.62(17) . . ? C2A B6A H6A 118(2) . . ? B12A B6A H6A 115(2) . . ? B9A B6A H6A 117(2) . . ? B10A B6A H6A 124(2) . . ? Ru4A B6A H6A 118(2) . . ? C3A B7A B13A 108.8(2) . . ? C3A B7A B10A 118.3(3) . . ? B13A B7A B10A 59.7(2) . . ? C3A B7A B8A 57.09(19) . . ? B13A B7A B8A 58.6(2) . . ? B10A B7A B8A 107.9(3) . . ? C3A B7A Ru4A 74.56(17) . . ? B13A B7A Ru4A 117.0(2) . . ? B10A B7A Ru4A 64.28(17) . . ? B8A B7A Ru4A 119.9(2) . . ? C3A B7A H7A 116.1(19) . . ? B13A B7A H7A 116(2) . . ? B10A B7A H7A 122.8(19) . . ? B8A B7A H7A 115.6(19) . . ? Ru4A B7A H7A 117(2) . . ? C3A B8A B13A 111.3(2) . . ? C3A B8A B11A 115.2(3) . . ? B13A B8A B11A 59.5(2) . . ? C3A B8A B7A 59.06(19) . . ? B13A B8A B7A 59.5(2) . . ? B11A B8A B7A 106.6(2) . . ? C3A B8A Ru5A 68.30(17) . . ? B13A B8A Ru5A 117.0(2) . . ? B11A B8A Ru5A 65.02(17) . . ? B7A B8A Ru5A 115.6(2) . . ? C3A B8A H8A 115(2) . . ? B13A B8A H8A 118(2) . . ? B11A B8A H8A 124(2) . . ? B7A B8A H8A 118(2) . . ? Ru5A B8A H8A 116(2) . . ? C2A B9A B12A 109.1(3) . . ? C2A B9A B11A 118.2(3) . . ? B12A B9A B11A 59.5(2) . . ? C2A B9A B6A 57.3(2) . . ? B12A B9A B6A 58.8(2) . . ? B11A B9A B6A 107.8(3) . . ? C2A B9A Ru5A 73.37(18) . . ? B12A B9A Ru5A 117.5(2) . . ? B11A B9A Ru5A 65.29(17) . . ? B6A B9A Ru5A 119.3(2) . . ? C2A B9A H9A 112(2) . . ? B12A B9A H9A 121(2) . . ? B11A B9A H9A 125(2) . . ? B6A B9A H9A 116(2) . . ? Ru5A B9A H9A 114(2) . . ? B13A B10A B12A 59.5(2) . . ? B13A B10A B7A 59.4(2) . . ? B12A B10A B7A 108.1(2) . . ? B13A B10A B6A 108.2(3) . . ? B12A B10A B6A 58.6(2) . . ? B7A B10A B6A 112.9(3) . . ? B13A B10A Ru4A 120.2(2) . . ? B12A B10A Ru4A 118.6(2) . . ? B7A B10A Ru4A 68.31(17) . . ? B6A B10A Ru4A 67.15(18) . . ? B13A B10A H10A 118.0(19) . . ? B12A B10A H10A 119.3(19) . . ? B7A B10A H10A 120.4(19) . . ? B6A B10A H10A 121.6(19) . . ? Ru4A B10A H10A 112.0(19) . . ? B13A B11A B12A 59.8(2) . . ? B13A B11A B9A 108.6(3) . . ? B12A B11A B9A 59.8(2) . . ? B13A B11A B8A 58.8(2) . . ? B12A B11A B8A 108.8(3) . . ? B9A B11A B8A 113.0(3) . . ? B13A B11A Ru5A 118.1(2) . . ? B12A B11A Ru5A 119.3(2) . . ? B9A B11A Ru5A 67.17(18) . . ? B8A B11A Ru5A 67.03(17) . . ? B13A B11A H11A 118(2) . . ? B12A B11A H11A 114(2) . . ? B9A B11A H11A 119(2) . . ? B8A B11A H11A 124(2) . . ? Ru5A B11A H11A 116(2) . . ? B6A B12A B13A 111.4(3) . . ? B6A B12A B11A 111.3(3) . . ? B13A B12A B11A 60.1(2) . . ? B6A B12A B9A 61.8(2) . . ? B13A B12A B9A 109.6(3) . . ? B11A B12A B9A 60.8(2) . . ? B6A B12A B10A 61.7(2) . . ? B13A B12A B10A 60.2(2) . . ? B11A B12A B10A 108.6(3) . . ? B9A B12A B10A 109.9(3) . . ? B6A B12A H12A 122(2) . . ? B13A B12A H12A 118(2) . . ? B11A B12A H12A 118(2) . . ? B9A B12A H12A 121(2) . . ? B10A B12A H12A 122(2) . . ? B8A B13A B12A 111.4(3) . . ? B8A B13A B11A 61.7(2) . . ? B12A B13A B11A 60.1(2) . . ? B8A B13A B7A 61.9(2) . . ? B12A B13A B7A 110.0(3) . . ? B11A B13A B7A 110.1(3) . . ? B8A B13A B10A 111.5(3) . . ? B12A B13A B10A 60.3(2) . . ? B11A B13A B10A 108.7(3) . . ? B7A B13A B10A 60.9(2) . . ? B8A B13A H13A 117(2) . . ? B12A B13A H13A 121(2) . . ? B11A B13A H13A 119(2) . . ? B7A B13A H13A 121(2) . . ? B10A B13A H13A 124(2) . . ? C45A C40A C41A 117.3(3) . . ? C45A C40A C47A 123.1(3) . . ? C41A C40A C47A 119.6(3) . . ? C45A C40A Ru4A 70.52(18) . . ? C41A C40A Ru4A 71.30(18) . . ? C47A C40A Ru4A 129.9(2) . . ? C42A C41A C40A 122.1(3) . . ? C42A C41A Ru4A 71.68(19) . . ? C40A C41A Ru4A 71.77(18) . . ? C42A C41A H41A 118.9 . . ? C40A C41A H41A 118.9 . . ? Ru4A C41A H41A 130.4 . . ? C41A C42A C43A 120.5(3) . . ? C41A C42A Ru4A 71.90(19) . . ? C43A C42A Ru4A 70.89(19) . . ? C41A C42A H42A 119.7 . . ? C43A C42A H42A 119.7 . . ? Ru4A C42A H42A 130.0 . . ? C44A C43A C42A 117.5(3) . . ? C44A C43A C46A 121.3(3) . . ? C42A C43A C46A 121.0(3) . . ? C44A C43A Ru4A 70.96(18) . . ? C42A C43A Ru4A 72.05(19) . . ? C46A C43A Ru4A 132.1(3) . . ? C45A C44A C43A 121.9(3) . . ? C45A C44A Ru4A 71.75(18) . . ? C43A C44A Ru4A 71.88(18) . . ? C45A C44A H44A 119.0 . . ? C43A C44A H44A 119.0 . . ? Ru4A C44A H44A 130.0 . . ? C40A C45A C44A 120.6(3) . . ? C40A C45A Ru4A 72.68(18) . . ? C44A C45A Ru4A 71.12(18) . . ? C40A C45A H45A 119.7 . . ? C44A C45A H45A 119.7 . . ? Ru4A C45A H45A 128.8 . . ? C43A C46A H46D 109.5 . . ? C43A C46A H46E 109.5 . . ? H46D C46A H46E 109.5 . . ? C43A C46A H46F 109.5 . . ? H46D C46A H46F 109.5 . . ? H46E C46A H46F 109.5 . . ? C40A C47A C49A 113.0(3) . . ? C40A C47A C48A 109.3(3) . . ? C49A C47A C48A 110.7(3) . . ? C40A C47A H47A 107.9 . . ? C49A C47A H47A 107.9 . . ? C48A C47A H47A 107.9 . . ? C47A C48A H48D 109.5 . . ? C47A C48A H48E 109.5 . . ? H48D C48A H48E 109.5 . . ? C47A C48A H48F 109.5 . . ? H48D C48A H48F 109.5 . . ? H48E C48A H48F 109.5 . . ? C47A C49A H49D 109.5 . . ? C47A C49A H49E 109.5 . . ? H49D C49A H49E 109.5 . . ? C47A C49A H49F 109.5 . . ? H49D C49A H49F 109.5 . . ? H49E C49A H49F 109.5 . . ? C51A C50A C55A 117.1(3) . . ? C51A C50A C57A 118.4(4) . . ? C55A C50A C57A 124.2(4) . . ? C51A C50A Ru5A 71.2(2) . . ? C55A C50A Ru5A 70.73(18) . . ? C57A C50A Ru5A 133.7(2) . . ? C52A C51A C50A 120.6(3) . . ? C52A C51A Ru5A 72.2(2) . . ? C50A C51A Ru5A 71.42(18) . . ? C52A C51A H51A 119.7 . . ? C50A C51A H51A 119.7 . . ? Ru5A C51A H51A 129.0 . . ? C53A C52A C51A 121.4(4) . . ? C53A C52A Ru5A 72.8(2) . . ? C51A C52A Ru5A 70.8(2) . . ? C53A C52A H52A 119.3 . . ? C51A C52A H52A 119.3 . . ? Ru5A C52A H52A 129.6 . . ? C54A C53A C52A 118.2(4) . . ? C54A C53A C56A 119.4(4) . . ? C52A C53A C56A 122.4(4) . . ? C54A C53A Ru5A 70.6(2) . . ? C52A C53A Ru5A 70.9(2) . . ? C56A C53A Ru5A 128.7(3) . . ? C53A C54A C55A 121.7(3) . . ? C53A C54A Ru5A 73.3(2) . . ? C55A C54A Ru5A 70.89(19) . . ? C53A C54A H54A 119.2 . . ? C55A C54A H54A 119.2 . . ? Ru5A C54A H54A 129.1 . . ? C54A C55A C50A 121.1(3) . . ? C54A C55A Ru5A 72.4(2) . . ? C50A C55A Ru5A 71.72(18) . . ? C54A C55A H55A 119.5 . . ? C50A C55A H55A 119.5 . . ? Ru5A C55A H55A 128.8 . . ? C53A C56A H56D 109.5 . . ? C53A C56A H56E 109.5 . . ? H56D C56A H56E 109.5 . . ? C53A C56A H56F 109.5 . . ? H56D C56A H56F 109.5 . . ? H56E C56A H56F 109.5 . . ? C59A C57A C50A 115.9(4) . . ? C59A C57A C58A 110.6(4) . . ? C50A C57A C58A 109.2(3) . . ? C59A C57A H57A 106.9 . . ? C50A C57A H57A 106.9 . . ? C58A C57A H57A 106.9 . . ? C57A C58A H58D 109.5 . . ? C57A C58A H58E 109.5 . . ? H58D C58A H58E 109.5 . . ? C57A C58A H58F 109.5 . . ? H58D C58A H58F 109.5 . . ? H58E C58A H58F 109.5 . . ? C57A C59A H59D 109.5 . . ? C57A C59A H59E 109.5 . . ? H59D C59A H59E 109.5 . . ? C57A C59A H59F 109.5 . . ? H59D C59A H59F 109.5 . . ? H59E C59A H59F 109.5 . . ? C42B Ru4B C41B 37.88(14) . . ? C42B Ru4B B10B 92.04(13) . . ? C41B Ru4B B10B 94.92(13) . . ? C42B Ru4B B1B 156.25(14) . . ? C41B Ru4B B1B 152.46(13) . . ? B10B Ru4B B1B 104.00(13) . . ? C42B Ru4B B6B 121.57(14) . . ? C41B Ru4B B6B 96.46(13) . . ? B10B Ru4B B6B 48.23(13) . . ? B1B Ru4B B6B 82.05(13) . . ? C42B Ru4B C44B 66.39(13) . . ? C41B Ru4B C44B 78.57(13) . . ? B10B Ru4B C44B 152.57(12) . . ? B1B Ru4B C44B 92.61(13) . . ? B6B Ru4B C44B 158.18(12) . . ? C42B Ru4B C43B 37.38(14) . . ? C41B Ru4B C43B 67.65(14) . . ? B10B Ru4B C43B 116.29(13) . . ? B1B Ru4B C43B 118.87(13) . . ? B6B Ru4B C43B 158.44(13) . . ? C44B Ru4B C43B 36.59(12) . . ? C42B Ru4B B7B 98.39(13) . . ? C41B Ru4B B7B 126.95(13) . . ? B10B Ru4B B7B 47.93(13) . . ? B1B Ru4B B7B 80.42(13) . . ? B6B Ru4B B7B 84.13(12) . . ? C44B Ru4B B7B 115.98(12) . . ? C43B Ru4B B7B 93.86(12) . . ? C42B Ru4B C45B 78.46(12) . . ? C41B Ru4B C45B 66.00(12) . . ? B10B Ru4B C45B 158.86(12) . . ? B1B Ru4B C45B 91.31(12) . . ? B6B Ru4B C45B 121.87(12) . . ? C44B Ru4B C45B 36.73(11) . . ? C43B Ru4B C45B 66.32(12) . . ? B7B Ru4B C45B 151.57(12) . . ? C42B Ru4B C40B 67.45(13) . . ? C41B Ru4B C40B 37.17(12) . . ? B10B Ru4B C40B 122.66(12) . . ? B1B Ru4B C40B 115.46(12) . . ? B6B Ru4B C40B 97.01(12) . . ? C44B Ru4B C40B 66.14(12) . . ? C43B Ru4B C40B 79.24(12) . . ? B7B Ru4B C40B 164.11(12) . . ? C45B Ru4B C40B 36.21(11) . . ? C42B Ru4B C2B 162.42(13) . . ? C41B Ru4B C2B 125.61(13) . . ? B10B Ru4B C2B 82.69(12) . . ? B1B Ru4B C2B 40.34(12) . . ? B6B Ru4B C2B 44.06(12) . . ? C44B Ru4B C2B 122.86(12) . . ? C43B Ru4B C2B 157.45(12) . . ? B7B Ru4B C2B 90.53(11) . . ? C45B Ru4B C2B 100.68(11) . . ? C40B Ru4B C2B 101.34(11) . . ? C42B Ru4B C3B 129.04(13) . . ? C41B Ru4B C3B 166.76(12) . . ? B10B Ru4B C3B 82.28(12) . . ? B1B Ru4B C3B 39.45(12) . . ? B6B Ru4B C3B 91.31(12) . . ? C44B Ru4B C3B 97.96(11) . . ? C43B Ru4B C3B 101.91(12) . . ? B7B Ru4B C3B 43.18(12) . . ? C45B Ru4B C3B 118.39(11) . . ? C40B Ru4B C3B 152.10(11) . . ? C2B Ru4B C3B 67.04(11) . . ? C52B Ru5B C51B 37.97(12) . . ? C52B Ru5B B11B 94.93(13) . . ? C51B Ru5B B11B 94.24(12) . . ? C52B Ru5B B1B 151.54(13) . . ? C51B Ru5B B1B 155.45(12) . . ? B11B Ru5B B1B 103.94(13) . . ? C52B Ru5B C54B 66.60(12) . . ? C51B Ru5B C54B 78.99(12) . . ? B11B Ru5B C54B 157.63(12) . . ? B1B Ru5B C54B 89.51(12) . . ? C52B Ru5B B9B 96.21(12) . . ? C51B Ru5B B9B 123.14(12) . . ? B11B Ru5B B9B 48.17(13) . . ? B1B Ru5B B9B 81.40(13) . . ? C54B Ru5B B9B 118.59(12) . . ? C52B Ru5B C55B 78.70(12) . . ? C51B Ru5B C55B 66.37(11) . . ? B11B Ru5B C55B 155.88(12) . . ? B1B Ru5B C55B 91.47(12) . . ? C54B Ru5B C55B 36.83(11) . . ? B9B Ru5B C55B 154.90(12) . . ? C52B Ru5B B8B 127.41(13) . . ? C51B Ru5B B8B 100.13(12) . . ? B11B Ru5B B8B 48.08(13) . . ? B1B Ru5B B8B 80.76(13) . . ? C54B Ru5B B8B 153.83(12) . . ? B9B Ru5B B8B 84.09(12) . . ? C55B Ru5B B8B 118.67(12) . . ? C52B Ru5B C53B 37.32(13) . . ? C51B Ru5B C53B 67.58(12) . . ? B11B Ru5B C53B 121.26(13) . . ? B1B Ru5B C53B 114.34(13) . . ? C54B Ru5B C53B 36.48(12) . . ? B9B Ru5B C53B 94.85(12) . . ? C55B Ru5B C53B 66.13(12) . . ? B8B Ru5B C53B 164.60(13) . . ? C52B Ru5B C50B 67.25(12) . . ? C51B Ru5B C50B 37.06(11) . . ? B11B Ru5B C50B 119.72(12) . . ? B1B Ru5B C50B 118.40(12) . . ? C54B Ru5B C50B 66.22(12) . . ? B9B Ru5B C50B 160.15(12) . . ? C55B Ru5B C50B 36.38(11) . . ? B8B Ru5B C50B 97.16(12) . . ? C53B Ru5B C50B 78.69(11) . . ? C52B Ru5B C2B 124.61(12) . . ? C51B Ru5B C2B 162.20(11) . . ? B11B Ru5B C2B 82.52(12) . . ? B1B Ru5B C2B 40.15(12) . . ? C54B Ru5B C2B 97.39(11) . . ? B9B Ru5B C2B 43.60(12) . . ? C55B Ru5B C2B 120.35(11) . . ? B8B Ru5B C2B 90.73(11) . . ? C53B Ru5B C2B 99.10(11) . . ? C50B Ru5B C2B 155.53(11) . . ? C52B Ru5B C3B 168.12(12) . . ? C51B Ru5B C3B 130.46(11) . . ? B11B Ru5B C3B 82.28(12) . . ? B1B Ru5B C3B 39.34(12) . . ? C54B Ru5B C3B 118.37(11) . . ? B9B Ru5B C3B 90.53(12) . . ? C55B Ru5B C3B 99.15(11) . . ? B8B Ru5B C3B 43.51(12) . . ? C53B Ru5B C3B 151.84(12) . . ? C50B Ru5B C3B 104.06(11) . . ? C2B Ru5B C3B 66.64(10) . . ? C3B B1B C2B 112.5(3) . . ? C3B B1B Ru4B 75.74(18) . . ? C2B B1B Ru4B 74.14(17) . . ? C3B B1B Ru5B 76.10(18) . . ? C2B B1B Ru5B 74.74(17) . . ? Ru4B B1B Ru5B 125.15(16) . . ? C3B B1B H1B 123.3(18) . . ? C2B B1B H1B 124.1(18) . . ? Ru4B B1B H1B 115.0(18) . . ? Ru5B B1B H1B 119.9(18) . . ? B1B C2B B9B 124.3(3) . . ? B1B C2B B6B 125.0(3) . . ? B9B C2B B6B 63.7(2) . . ? B1B C2B Ru4B 65.53(16) . . ? B9B C2B Ru4B 117.04(19) . . ? B6B C2B Ru4B 64.92(15) . . ? B1B C2B Ru5B 65.10(16) . . ? B9B C2B Ru5B 64.51(15) . . ? B6B C2B Ru5B 117.22(19) . . ? Ru4B C2B Ru5B 113.69(12) . . ? B1B C2B H2B 113(2) . . ? B9B C2B H2B 110(2) . . ? B6B C2B H2B 112(2) . . ? Ru4B C2B H2B 121(2) . . ? Ru5B C2B H2B 118(2) . . ? B1B C3B B7B 124.4(3) . . ? B1B C3B B8B 124.1(3) . . ? B7B C3B B8B 64.2(2) . . ? B1B C3B Ru4B 64.81(17) . . ? B7B C3B Ru4B 64.80(15) . . ? B8B C3B Ru4B 117.04(19) . . ? B1B C3B Ru5B 64.56(17) . . ? B7B C3B Ru5B 116.38(19) . . ? B8B C3B Ru5B 64.29(15) . . ? Ru4B C3B Ru5B 111.63(12) . . ? B1B C3B H3B 114(2) . . ? B7B C3B H3B 111(2) . . ? B8B C3B H3B 110(2) . . ? Ru4B C3B H3B 121(2) . . ? Ru5B C3B H3B 120(2) . . ? C2B B6B B12B 109.9(2) . . ? C2B B6B B9B 57.85(19) . . ? B12B B6B B9B 59.3(2) . . ? C2B B6B B10B 116.1(2) . . ? B12B B6B B10B 59.64(19) . . ? B9B B6B B10B 107.2(2) . . ? C2B B6B Ru4B 71.02(16) . . ? B12B B6B Ru4B 117.0(2) . . ? B9B B6B Ru4B 117.4(2) . . ? B10B B6B Ru4B 64.59(16) . . ? C2B B6B H6B 115.6(19) . . ? B12B B6B H6B 116.1(19) . . ? B9B B6B H6B 114.6(19) . . ? B10B B6B H6B 125.3(19) . . ? Ru4B B6B H6B 118.7(18) . . ? C3B B7B B13B 110.8(2) . . ? C3B B7B B10B 117.6(2) . . ? B13B B7B B10B 60.1(2) . . ? C3B B7B B8B 58.31(19) . . ? B13B B7B B8B 59.26(19) . . ? B10B B7B B8B 108.0(2) . . ? C3B B7B Ru4B 72.02(16) . . ? B13B B7B Ru4B 117.2(2) . . ? B10B B7B Ru4B 64.31(15) . . ? B8B B7B Ru4B 118.3(2) . . ? C3B B7B H7B 111.5(19) . . ? B13B B7B H7B 119.8(19) . . ? B10B B7B H7B 126.3(19) . . ? B8B B7B H7B 115.4(19) . . ? Ru4B B7B H7B 115.4(19) . . ? C3B B8B B13B 109.7(2) . . ? C3B B8B B11B 117.0(2) . . ? B13B B8B B11B 59.81(19) . . ? C3B B8B B7B 57.48(19) . . ? B13B B8B B7B 58.87(19) . . ? B11B B8B B7B 107.0(2) . . ? C3B B8B Ru5B 72.19(16) . . ? B13B B8B Ru5B 116.9(2) . . ? B11B B8B Ru5B 64.28(15) . . ? B7B B8B Ru5B 117.52(19) . . ? C3B B8B H8B 114.9(19) . . ? B13B B8B H8B 118.3(19) . . ? B11B B8B H8B 124.2(19) . . ? B7B B8B H8B 117.3(19) . . ? Ru5B B8B H8B 116.0(19) . . ? C2B B9B B12B 110.6(2) . . ? C2B B9B B11B 117.2(2) . . ? B12B B9B B11B 59.86(19) . . ? C2B B9B B6B 58.48(19) . . ? B12B B9B B6B 59.4(2) . . ? B11B B9B B6B 108.2(2) . . ? C2B B9B Ru5B 71.89(16) . . ? B12B B9B Ru5B 117.6(2) . . ? B11B B9B Ru5B 64.69(16) . . ? B6B B9B Ru5B 119.1(2) . . ? C2B B9B H9B 112.5(19) . . ? B12B B9B H9B 119.3(19) . . ? B11B B9B H9B 125.9(19) . . ? B6B B9B H9B 115.0(19) . . ? Ru5B B9B H9B 115.1(19) . . ? B12B B10B B13B 59.25(19) . . ? B12B B10B B7B 107.7(2) . . ? B13B B10B B7B 58.83(19) . . ? B12B B10B B6B 59.15(19) . . ? B13B B10B B6B 108.1(2) . . ? B7B B10B B6B 112.5(2) . . ? B12B B10B Ru4B 118.9(2) . . ? B13B B10B Ru4B 119.1(2) . . ? B7B B10B Ru4B 67.76(16) . . ? B6B B10B Ru4B 67.18(16) . . ? B12B B10B H10B 120.1(19) . . ? B13B B10B H10B 118.2(19) . . ? B7B B10B H10B 119.6(19) . . ? B6B B10B H10B 122.6(19) . . ? Ru4B B10B H10B 112.0(19) . . ? B12B B11B B13B 59.2(2) . . ? B12B B11B B9B 59.07(19) . . ? B13B B11B B9B 107.6(2) . . ? B12B B11B B8B 108.1(2) . . ? B13B B11B B8B 59.07(19) . . ? B9B B11B B8B 112.3(2) . . ? B12B B11B Ru5B 119.1(2) . . ? B13B B11B Ru5B 119.1(2) . . ? B9B B11B Ru5B 67.14(16) . . ? B8B B11B Ru5B 67.65(16) . . ? B12B B11B H11B 116.4(19) . . ? B13B B11B H11B 115.9(19) . . ? B9B B11B H11B 122.8(19) . . ? B8B B11B H11B 121.1(19) . . ? Ru5B B11B H11B 115.5(19) . . ? B13B B12B B9B 110.2(2) . . ? B13B B12B B6B 110.8(2) . . ? B9B B12B B6B 61.3(2) . . ? B13B B12B B10B 60.53(19) . . ? B9B B12B B10B 110.0(2) . . ? B6B B12B B10B 61.2(2) . . ? B13B B12B B11B 60.42(19) . . ? B9B B12B B11B 61.1(2) . . ? B6B B12B B11B 110.7(2) . . ? B10B B12B B11B 109.1(2) . . ? B13B B12B H12B 120.2(19) . . ? B9B B12B H12B 120.9(19) . . ? B6B B12B H12B 119.4(19) . . ? B10B B12B H12B 120.1(19) . . ? B11B B12B H12B 121.5(19) . . ? B12B B13B B7B 110.3(2) . . ? B12B B13B B8B 110.7(2) . . ? B7B B13B B8B 61.9(2) . . ? B12B B13B B11B 60.3(2) . . ? B7B B13B B11B 110.5(2) . . ? B8B B13B B11B 61.13(19) . . ? B12B B13B B10B 60.2(2) . . ? B7B B13B B10B 61.10(19) . . ? B8B B13B B10B 110.9(2) . . ? B11B B13B B10B 108.8(2) . . ? B12B B13B H13B 118.2(19) . . ? B7B B13B H13B 120.8(19) . . ? B8B B13B H13B 122.5(19) . . ? B11B B13B H13B 121.8(19) . . ? B10B B13B H13B 118.6(19) . . ? C45B C40B C41B 117.1(3) . . ? C45B C40B C47B 123.2(3) . . ? C41B C40B C47B 119.6(3) . . ? C45B C40B Ru4B 71.25(18) . . ? C41B C40B Ru4B 67.53(18) . . ? C47B C40B Ru4B 132.6(2) . . ? C42B C41B C40B 121.3(3) . . ? C42B C41B Ru4B 70.56(19) . . ? C40B C41B Ru4B 75.31(18) . . ? C42B C41B H41B 119.1 . . ? C40B C41B H41B 119.1 . . ? Ru4B C41B H41B 119.1 . . ? C41B C42B C43B 121.4(3) . . ? C41B C42B Ru4B 71.57(19) . . ? C43B C42B Ru4B 74.40(19) . . ? C41B C42B H42B 119.0 . . ? C43B C42B H42B 119.0 . . ? Ru4B C42B H42B 119.0 . . ? C44B C43B C42B 117.3(3) . . ? C44B C43B C46B 121.4(3) . . ? C42B C43B C46B 121.2(3) . . ? C44B C43B Ru4B 71.42(18) . . ? C42B C43B Ru4B 68.22(19) . . ? C46B C43B Ru4B 129.1(2) . . ? C43B C44B C45B 121.6(3) . . ? C43B C44B Ru4B 71.99(19) . . ? C45B C44B Ru4B 72.60(18) . . ? C43B C44B H44B 118.8 . . ? C45B C44B H44B 118.7 . . ? Ru4B C44B H44B 118.8 . . ? C40B C45B C44B 121.2(3) . . ? C40B C45B Ru4B 72.54(18) . . ? C44B C45B Ru4B 70.67(18) . . ? C40B C45B H45B 118.8 . . ? C44B C45B H45B 118.8 . . ? Ru4B C45B H45B 118.8 . . ? C43B C46B H46A 109.5 . . ? C43B C46B H46B 109.5 . . ? H46A C46B H46B 109.5 . . ? C43B C46B H46C 109.5 . . ? H46A C46B H46C 109.5 . . ? H46B C46B H46C 109.5 . . ? C40B C47B C48B 114.4(3) . . ? C40B C47B C49B 109.3(3) . . ? C48B C47B C49B 110.3(3) . . ? C40B C47B H47B 107.5 . . ? C48B C47B H47B 107.5 . . ? C49B C47B H47B 107.5 . . ? C47B C48B H48A 109.5 . . ? C47B C48B H48B 109.5 . . ? H48A C48B H48B 109.5 . . ? C47B C48B H48C 109.5 . . ? H48A C48B H48C 109.5 . . ? H48B C48B H48C 109.5 . . ? C47B C49B H49A 109.5 . . ? C47B C49B H49B 109.5 . . ? H49A C49B H49B 109.5 . . ? C47B C49B H49C 109.5 . . ? H49A C49B H49C 109.5 . . ? H49B C49B H49C 109.5 . . ? C55B C50B C51B 117.5(3) . . ? C55B C50B C57B 123.5(3) . . ? C51B C50B C57B 119.0(3) . . ? C55B C50B Ru5B 70.42(17) . . ? C51B C50B Ru5B 67.75(17) . . ? C57B C50B Ru5B 133.6(2) . . ? C52B C51B C50B 120.7(3) . . ? C52B C51B Ru5B 70.65(18) . . ? C50B C51B Ru5B 75.19(18) . . ? C52B C51B H51B 119.6 . . ? C50B C51B H51B 119.6 . . ? Ru5B C51B H51B 126.4 . . ? C51B C52B C53B 121.3(3) . . ? C51B C52B Ru5B 71.38(17) . . ? C53B C52B Ru5B 74.92(18) . . ? C51B C52B H52B 119.4 . . ? C53B C52B H52B 119.4 . . ? Ru5B C52B H52B 126.2 . . ? C54B C53B C52B 117.3(3) . . ? C54B C53B C56B 121.9(3) . . ? C52B C53B C56B 120.6(3) . . ? C54B C53B Ru5B 70.41(17) . . ? C52B C53B Ru5B 67.76(18) . . ? C56B C53B Ru5B 130.7(2) . . ? C53B C54B C55B 121.4(3) . . ? C53B C54B Ru5B 73.11(19) . . ? C55B C54B Ru5B 72.05(18) . . ? C53B C54B H54B 119.3 . . ? C55B C54B H54B 119.3 . . ? Ru5B C54B H54B 127.7 . . ? C50B C55B C54B 121.4(3) . . ? C50B C55B Ru5B 73.20(18) . . ? C54B C55B Ru5B 71.12(18) . . ? C50B C55B H55B 119.3 . . ? C54B C55B H55B 119.3 . . ? Ru5B C55B H55B 128.7 . . ? C53B C56B H56A 109.5 . . ? C53B C56B H56B 109.5 . . ? H56A C56B H56B 109.5 . . ? C53B C56B H56C 109.5 . . ? H56A C56B H56C 109.5 . . ? H56B C56B H56C 109.5 . . ? C50B C57B C59B 113.7(3) . . ? C50B C57B C58B 108.4(3) . . ? C59B C57B C58B 110.9(3) . . ? C50B C57B H57B 107.9 . . ? C59B C57B H57B 107.9 . . ? C58B C57B H57B 107.9 . . ? C57B C58B H58A 109.5 . . ? C57B C58B H58B 109.5 . . ? H58A C58B H58B 109.5 . . ? C57B C58B H58C 109.5 . . ? H58A C58B H58C 109.5 . . ? H58B C58B H58C 109.5 . . ? C57B C59B H59A 109.5 . . ? C57B C59B H59B 109.5 . . ? H59A C59B H59B 109.5 . . ? C57B C59B H59C 109.5 . . ? H59A C59B H59C 109.5 . . ? H59B C59B H59C 109.5 . . ? _diffrn_measured_fraction_theta_max 0.994 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 3.556 _refine_diff_density_min -1.903 _refine_diff_density_rms 0.165 #===end data_x81364cmpd4 _database_code_depnum_ccdc_archive 'CCDC 640209' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_sum 'C12 H21 B9 Co2' _chemical_formula_weight 380.44 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' Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M C2/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 32.4745(17) _cell_length_b 7.8181(4) _cell_length_c 13.5715(7) _cell_angle_alpha 90.00 _cell_angle_beta 107.989(2) _cell_angle_gamma 90.00 _cell_volume 3277.2(3) _cell_formula_units_Z 8 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 3910 _cell_measurement_theta_min 2.64 _cell_measurement_theta_max 33.41 _exptl_crystal_description plate _exptl_crystal_colour red _exptl_crystal_size_max 0.38 _exptl_crystal_size_mid 0.22 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.542 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1536 _exptl_absorpt_coefficient_mu 2.009 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.661 _exptl_absorpt_correction_T_max 0.818 _exptl_absorpt_process_details 'SADABS (Bruker, 2002)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 19685 _diffrn_reflns_av_R_equivalents 0.0500 _diffrn_reflns_av_sigmaI/netI 0.0596 _diffrn_reflns_limit_h_min -50 _diffrn_reflns_limit_h_max 50 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_theta_min 2.64 _diffrn_reflns_theta_max 33.61 _reflns_number_total 6416 _reflns_number_gt 4493 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0354P)^2^+1.9450P] 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 6416 _refine_ls_number_parameters 251 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0718 _refine_ls_R_factor_gt 0.0391 _refine_ls_wR_factor_ref 0.0887 _refine_ls_wR_factor_gt 0.0778 _refine_ls_goodness_of_fit_ref 1.014 _refine_ls_restrained_S_all 1.014 _refine_ls_shift/su_max 0.001 _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 Co4 Co 0.180364(8) 0.45137(3) 0.32325(2) 0.01348(6) Uani 1 1 d . . . Co5 Co 0.081558(8) 0.23529(4) 0.17511(2) 0.01598(7) Uani 1 1 d . . . B1 B 0.13658(8) 0.3792(4) 0.18156(18) 0.0311(7) Uani 1 1 d . A . H1 H 0.1384(9) 0.437(3) 0.117(2) 0.037 Uiso 1 1 d . . . C2 C 0.10974(8) 0.4673(3) 0.24686(17) 0.0273(5) Uani 1 1 d . A . H2 H 0.0961(8) 0.577(3) 0.216(2) 0.033 Uiso 1 1 d . . . C3A C 0.1483(4) 0.175(4) 0.2114(7) 0.027(5) Uani 0.33(3) 1 d P A 1 C3B C 0.1631(5) 0.2339(8) 0.2281(7) 0.035(2) Uani 0.67(3) 1 d P A 2 H3B H 0.1769(9) 0.167(4) 0.178(2) 0.042 Uiso 1 1 d . B 2 B6 B 0.12661(7) 0.4731(3) 0.37834(17) 0.0182(4) Uani 1 1 d . A . H6 H 0.1218(7) 0.594(3) 0.4066(18) 0.022 Uiso 1 1 d . . . B7 B 0.18088(7) 0.1800(3) 0.34882(18) 0.0192(4) Uani 1 1 d . A . H7 H 0.2114(8) 0.109(3) 0.3735(18) 0.023 Uiso 1 1 d . . . B8 B 0.13132(8) 0.0742(4) 0.2720(2) 0.0273(6) Uani 1 1 d . A . H8 H 0.1331(8) -0.053(3) 0.246(2) 0.033 Uiso 1 1 d . . . B9 B 0.07791(7) 0.3644(3) 0.30703(17) 0.0181(4) Uani 1 1 d . A . H9 H 0.0491(8) 0.425(3) 0.3063(18) 0.022 Uiso 1 1 d . . . B10 B 0.16580(7) 0.3146(3) 0.43990(17) 0.0174(4) Uani 1 1 d . A . H10 H 0.1890(7) 0.338(3) 0.5184(17) 0.021 Uiso 1 1 d . . . B11 B 0.08875(7) 0.1395(3) 0.32235(19) 0.0213(5) Uani 1 1 d . A . H11 H 0.0649(8) 0.048(3) 0.3281(19) 0.026 Uiso 1 1 d . . . B12 B 0.11049(7) 0.2822(3) 0.42729(17) 0.0210(5) Uani 1 1 d . . . H12 H 0.0979(8) 0.289(3) 0.4911(18) 0.025 Uiso 1 1 d . . . B13 B 0.14204(7) 0.1101(3) 0.40732(19) 0.0201(5) Uani 1 1 d . A . H13 H 0.1503(8) 0.006(3) 0.4596(18) 0.024 Uiso 1 1 d . . . C40 C 0.20117(7) 0.6618(3) 0.25858(17) 0.0248(5) Uani 1 1 d . A . H40 H 0.1854 0.7204 0.1972 0.030 Uiso 1 1 calc R . . C41 C 0.22930(7) 0.5217(3) 0.2643(2) 0.0311(5) Uani 1 1 d . A . H41 H 0.2357 0.4694 0.2075 0.037 Uiso 1 1 calc R . . C42 C 0.24618(7) 0.4736(3) 0.3689(2) 0.0333(6) Uani 1 1 d . A . H42 H 0.2661 0.3832 0.3953 0.040 Uiso 1 1 calc R . . C43 C 0.22849(8) 0.5824(3) 0.42747(19) 0.0306(5) Uani 1 1 d . A . H43 H 0.2343 0.5783 0.5005 0.037 Uiso 1 1 calc R . . C44 C 0.20050(7) 0.6995(3) 0.35894(18) 0.0253(5) Uani 1 1 d . A . H44 H 0.1842 0.7876 0.3777 0.030 Uiso 1 1 calc R . . C50 C 0.05233(8) 0.3053(4) 0.02193(17) 0.0370(6) Uani 1 1 d . A . H50 H 0.0602 0.3993 -0.0128 0.044 Uiso 1 1 calc R . . C51 C 0.02243(7) 0.3099(4) 0.07560(18) 0.0353(6) Uani 1 1 d . A . H51 H 0.0063 0.4074 0.0837 0.042 Uiso 1 1 calc R . . C52 C 0.01998(8) 0.1489(5) 0.11558(19) 0.0451(8) Uani 1 1 d . A . H52 H 0.0019 0.1163 0.1557 0.054 Uiso 1 1 calc R . . C53 C 0.04904(11) 0.0420(4) 0.0860(3) 0.0606(11) Uani 1 1 d . A . H53 H 0.0543 -0.0756 0.1029 0.073 Uiso 1 1 calc R . . C54 C 0.06885(8) 0.1416(5) 0.0270(2) 0.0483(9) Uani 1 1 d . A . H54 H 0.0898 0.1032 -0.0039 0.058 Uiso 1 1 calc R . . 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 Co4 0.01328(11) 0.01414(13) 0.01313(12) 0.00035(10) 0.00425(9) -0.00143(10) Co5 0.01239(11) 0.02170(15) 0.01310(12) -0.00223(11) 0.00282(9) -0.00154(10) B1 0.0277(12) 0.0537(19) 0.0100(10) 0.0013(11) 0.0031(9) -0.0219(12) C2 0.0360(12) 0.0264(13) 0.0190(10) 0.0014(9) 0.0076(9) -0.0036(10) C3A 0.017(4) 0.043(11) 0.020(4) -0.003(4) 0.005(3) 0.006(5) C3B 0.063(5) 0.020(2) 0.035(3) -0.008(2) 0.034(3) -0.014(3) B6 0.0177(9) 0.0220(12) 0.0152(10) -0.0013(9) 0.0058(8) 0.0033(9) B7 0.0210(10) 0.0178(11) 0.0214(11) -0.0002(9) 0.0103(9) -0.0011(9) B8 0.0196(10) 0.0285(14) 0.0269(12) -0.0082(11) -0.0029(9) 0.0078(10) B9 0.0153(9) 0.0227(12) 0.0166(10) -0.0005(9) 0.0053(8) 0.0028(8) B10 0.0174(9) 0.0223(12) 0.0123(9) 0.0009(8) 0.0044(8) 0.0003(9) B11 0.0166(9) 0.0235(12) 0.0213(11) 0.0065(10) 0.0024(8) -0.0025(9) B12 0.0162(9) 0.0330(14) 0.0145(10) 0.0018(9) 0.0056(8) 0.0013(9) B13 0.0169(9) 0.0194(12) 0.0220(11) 0.0056(9) 0.0034(8) -0.0025(9) C40 0.0249(10) 0.0232(11) 0.0250(11) 0.0079(9) 0.0058(8) -0.0071(9) C41 0.0282(11) 0.0262(13) 0.0479(15) -0.0019(11) 0.0250(11) -0.0068(10) C42 0.0134(9) 0.0223(12) 0.0590(17) 0.0075(11) 0.0037(10) -0.0040(8) C43 0.0322(12) 0.0250(12) 0.0249(11) 0.0032(9) -0.0056(9) -0.0142(10) C44 0.0299(11) 0.0125(10) 0.0323(12) -0.0026(9) 0.0081(9) -0.0043(8) C50 0.0303(12) 0.0603(19) 0.0133(10) 0.0043(11) -0.0036(9) -0.0128(12) C51 0.0234(10) 0.0548(18) 0.0214(11) -0.0044(11) -0.0022(8) 0.0147(11) C52 0.0212(11) 0.082(2) 0.0245(12) 0.0106(14) -0.0035(9) -0.0235(13) C53 0.062(2) 0.0236(14) 0.056(2) -0.0091(14) -0.0399(16) -0.0051(14) C54 0.0216(11) 0.089(3) 0.0265(13) -0.0338(15) -0.0040(9) 0.0098(14) _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 Co4 C43 2.032(2) . ? Co4 C42 2.041(2) . ? Co4 C44 2.057(2) . ? Co4 C41 2.063(2) . ? Co4 C40 2.074(2) . ? Co4 B10 2.082(2) . ? Co4 B1 2.085(2) . ? Co4 C3B 2.103(10) . ? Co4 B6 2.107(2) . ? Co4 B7 2.149(2) . ? Co4 C2 2.210(2) . ? Co5 C53 2.018(3) . ? Co5 C52 2.027(2) . ? Co5 C54 2.058(2) . ? Co5 C51 2.061(2) . ? Co5 C50 2.074(2) . ? Co5 B11 2.078(2) . ? Co5 B9 2.090(2) . ? Co5 B1 2.090(2) . ? Co5 C3A 2.122(9) . ? Co5 C2 2.127(2) . ? Co5 B8 2.148(3) . ? B1 C3B 1.448(8) . ? B1 C2 1.580(4) . ? B1 C3A 1.66(2) . ? B1 H1 1.01(3) . ? C2 B6 1.698(3) . ? C2 B9 1.704(3) . ? C2 H2 1.00(3) . ? C3A B8 1.37(2) . ? C3A B7 1.838(10) . ? C3A H3B 1.16(3) . ? C3B B7 1.616(9) . ? C3B B8 1.834(10) . ? C3B H3B 1.06(3) . ? B6 B12 1.777(3) . ? B6 B10 1.788(3) . ? B6 B9 1.793(3) . ? B6 H6 1.05(2) . ? B7 B13 1.771(3) . ? B7 B10 1.803(3) . ? B7 B8 1.823(3) . ? B7 H7 1.10(2) . ? B8 B13 1.782(4) . ? B8 B11 1.795(4) . ? B8 H8 1.06(3) . ? B9 B12 1.769(3) . ? B9 B11 1.793(4) . ? B9 H9 1.05(2) . ? B10 B12 1.769(3) . ? B10 B13 1.771(3) . ? B10 H10 1.11(2) . ? B11 B13 1.773(3) . ? B11 B12 1.775(4) . ? B11 H11 1.08(2) . ? B12 B13 1.762(4) . ? B12 H12 1.07(2) . ? B13 H13 1.06(2) . ? C40 C44 1.400(3) . ? C40 C41 1.413(3) . ? C40 H40 0.9500 . ? C41 C42 1.406(4) . ? C41 H41 0.9500 . ? C42 C43 1.403(4) . ? C42 H42 0.9500 . ? C43 C44 1.416(3) . ? C43 H43 0.9500 . ? C44 H44 0.9500 . ? C50 C54 1.381(4) . ? C50 C51 1.383(4) . ? C50 H50 0.9500 . ? C51 C52 1.383(4) . ? C51 H51 0.9500 . ? C52 C53 1.409(5) . ? C52 H52 0.9500 . ? C53 C54 1.408(5) . ? C53 H53 0.9500 . ? C54 H54 0.9500 . ? 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 C43 Co4 C42 40.30(11) . . ? C43 Co4 C44 40.54(9) . . ? C42 Co4 C44 67.73(9) . . ? C43 Co4 C41 67.45(11) . . ? C42 Co4 C41 40.08(11) . . ? C44 Co4 C41 67.22(10) . . ? C43 Co4 C40 67.25(9) . . ? C42 Co4 C40 67.24(9) . . ? C44 Co4 C40 39.63(9) . . ? C41 Co4 C40 39.95(9) . . ? C43 Co4 B10 92.07(9) . . ? C42 Co4 B10 106.00(10) . . ? C44 Co4 B10 115.83(9) . . ? C41 Co4 B10 144.60(10) . . ? C40 Co4 B10 155.42(9) . . ? C43 Co4 B1 159.59(10) . . ? C42 Co4 B1 130.91(11) . . ? C44 Co4 B1 123.30(11) . . ? C41 Co4 B1 95.84(10) . . ? C40 Co4 B1 92.45(10) . . ? B10 Co4 B1 108.18(10) . . ? C43 Co4 C3B 146.8(4) . . ? C42 Co4 C3B 108.1(3) . . ? C44 Co4 C3B 155.76(14) . . ? C41 Co4 C3B 93.9(3) . . ? C40 Co4 C3B 116.17(14) . . ? B10 Co4 C3B 88.40(14) . . ? B1 Co4 C3B 40.4(3) . . ? C43 Co4 B6 104.82(10) . . ? C42 Co4 B6 142.20(10) . . ? C44 Co4 B6 94.50(9) . . ? C41 Co4 B6 159.73(10) . . ? C40 Co4 B6 120.01(10) . . ? B10 Co4 B6 50.51(9) . . ? B1 Co4 B6 86.87(10) . . ? C3B Co4 B6 101.0(3) . . ? C43 Co4 B7 114.81(9) . . ? C42 Co4 B7 94.59(9) . . ? C44 Co4 B7 155.11(9) . . ? C41 Co4 B7 110.95(9) . . ? C40 Co4 B7 149.81(9) . . ? B10 Co4 B7 50.40(9) . . ? B1 Co4 B7 81.43(11) . . ? C3B Co4 B7 44.65(18) . . ? B6 Co4 B7 89.32(9) . . ? C43 Co4 C2 139.66(10) . . ? C42 Co4 C2 167.36(9) . . ? C44 Co4 C2 105.43(9) . . ? C41 Co4 C2 127.98(10) . . ? C40 Co4 C2 100.57(9) . . ? B10 Co4 C2 86.50(8) . . ? B1 Co4 C2 43.05(10) . . ? C3B Co4 C2 73.5(3) . . ? B6 Co4 C2 46.24(8) . . ? B7 Co4 C2 94.96(9) . . ? C53 Co5 C52 40.76(14) . . ? C53 Co5 C54 40.39(14) . . ? C52 Co5 C54 67.46(11) . . ? C53 Co5 C51 67.06(12) . . ? C52 Co5 C51 39.52(12) . . ? C54 Co5 C51 66.14(10) . . ? C53 Co5 C50 66.69(12) . . ? C52 Co5 C50 66.35(10) . . ? C54 Co5 C50 39.03(12) . . ? C51 Co5 C50 39.06(10) . . ? C53 Co5 B11 100.88(13) . . ? C52 Co5 B11 93.86(10) . . ? C54 Co5 B11 137.73(13) . . ? C51 Co5 B11 122.50(10) . . ? C50 Co5 B11 159.94(9) . . ? C53 Co5 B9 135.82(15) . . ? C52 Co5 B9 101.09(11) . . ? C54 Co5 B9 163.99(10) . . ? C51 Co5 B9 97.87(9) . . ? C50 Co5 B9 126.99(11) . . ? B11 Co5 B9 50.94(10) . . ? C53 Co5 B1 135.28(15) . . ? C52 Co5 B1 157.10(11) . . ? C54 Co5 B1 98.24(12) . . ? C51 Co5 B1 119.09(12) . . ? C50 Co5 B1 91.18(10) . . ? B11 Co5 B1 108.23(9) . . ? B9 Co5 B1 88.74(10) . . ? C53 Co5 C3A 106.2(7) . . ? C52 Co5 C3A 146.0(8) . . ? C54 Co5 C3A 91.7(4) . . ? C51 Co5 C3A 153.3(3) . . ? C50 Co5 C3A 114.2(3) . . ? B11 Co5 C3A 83.8(3) . . ? B9 Co5 C3A 103.5(4) . . ? B1 Co5 C3A 46.5(8) . . ? C53 Co5 C2 169.86(11) . . ? C52 Co5 C2 134.30(12) . . ? C54 Co5 C2 132.74(12) . . ? C51 Co5 C2 103.92(11) . . ? C50 Co5 C2 103.47(10) . . ? B11 Co5 C2 87.85(9) . . ? B9 Co5 C2 47.65(9) . . ? B1 Co5 C2 43.99(11) . . ? C3A Co5 C2 79.6(7) . . ? C53 Co5 B8 94.78(11) . . ? C52 Co5 B8 120.79(12) . . ? C54 Co5 B8 105.99(11) . . ? C51 Co5 B8 159.97(12) . . ? C50 Co5 B8 142.47(11) . . ? B11 Co5 B8 50.22(10) . . ? B9 Co5 B8 89.40(9) . . ? B1 Co5 B8 79.52(12) . . ? C3A Co5 B8 37.4(6) . . ? C2 Co5 B8 94.79(10) . . ? C3B B1 C2 117.0(2) . . ? C3B B1 C3A 23.0(3) . . ? C2 B1 C3A 114.0(4) . . ? C3B B1 Co4 70.4(5) . . ? C2 B1 Co4 72.67(13) . . ? C3A B1 Co4 89.8(6) . . ? C3B B1 Co5 89.0(6) . . ? C2 B1 Co5 69.23(13) . . ? C3A B1 Co5 67.7(6) . . ? Co4 B1 Co5 120.98(12) . . ? C3B B1 H1 122.8(15) . . ? C2 B1 H1 119.3(15) . . ? C3A B1 H1 124.7(15) . . ? Co4 B1 H1 118.6(15) . . ? Co5 B1 H1 119.0(15) . . ? B1 C2 B6 123.12(19) . . ? B1 C2 B9 125.8(2) . . ? B6 C2 B9 63.61(13) . . ? B1 C2 Co5 66.78(13) . . ? B6 C2 Co5 117.23(15) . . ? B9 C2 Co5 65.04(11) . . ? B1 C2 Co4 64.29(12) . . ? B6 C2 Co4 63.71(11) . . ? B9 C2 Co4 116.36(14) . . ? Co5 C2 Co4 113.85(11) . . ? B1 C2 H2 113.0(15) . . ? B6 C2 H2 112.1(15) . . ? B9 C2 H2 110.5(15) . . ? Co5 C2 H2 118.0(15) . . ? Co4 C2 H2 120.5(15) . . ? B8 C3A B1 126.4(6) . . ? B8 C3A B7 67.4(4) . . ? B1 C3A B7 104.0(13) . . ? B8 C3A Co5 72.3(6) . . ? B1 C3A Co5 65.7(3) . . ? B7 C3A Co5 117.2(4) . . ? B8 C3A H3B 137(2) . . ? B1 C3A H3B 96(2) . . ? B7 C3A H3B 97.0(16) . . ? Co5 C3A H3B 143.8(15) . . ? B1 C3B B7 128.7(4) . . ? B1 C3B B8 110.9(8) . . ? B7 C3B B8 63.4(2) . . ? B1 C3B Co4 69.1(3) . . ? B7 C3B Co4 69.2(4) . . ? B8 C3B Co4 114.9(2) . . ? B1 C3B H3B 114.7(16) . . ? B7 C3B H3B 115.8(17) . . ? B8 C3B H3B 105.4(17) . . ? Co4 C3B H3B 135.1(19) . . ? C2 B6 B12 109.50(17) . . ? C2 B6 B10 115.14(17) . . ? B12 B6 B10 59.52(13) . . ? C2 B6 B9 58.36(13) . . ? B12 B6 B9 59.41(13) . . ? B10 B6 B9 107.80(17) . . ? C2 B6 Co4 70.05(11) . . ? B12 B6 Co4 115.92(14) . . ? B10 B6 Co4 64.02(10) . . ? B9 B6 Co4 117.36(14) . . ? C2 B6 H6 111.8(13) . . ? B12 B6 H6 121.8(13) . . ? B10 B6 H6 128.2(13) . . ? B9 B6 H6 114.7(13) . . ? Co4 B6 H6 115.7(13) . . ? C3B B7 B13 117.1(5) . . ? C3B B7 B10 117.1(2) . . ? B13 B7 B10 59.39(13) . . ? C3B B7 B8 64.1(5) . . ? B13 B7 B8 59.44(14) . . ? B10 B7 B8 106.15(16) . . ? C3B B7 C3A 20.7(5) . . ? B13 B7 C3A 100.4(6) . . ? B10 B7 C3A 121.0(4) . . ? B8 B7 C3A 43.9(8) . . ? C3B B7 Co4 66.2(3) . . ? B13 B7 Co4 113.93(14) . . ? B10 B7 Co4 62.87(11) . . ? B8 B7 Co4 113.20(15) . . ? C3A B7 Co4 83.4(9) . . ? C3B B7 H7 116.6(13) . . ? B13 B7 H7 114.2(13) . . ? B10 B7 H7 120.0(12) . . ? B8 B7 H7 120.0(13) . . ? C3A B7 H7 118.8(13) . . ? Co4 B7 H7 120.8(13) . . ? C3A B8 B13 122.8(9) . . ? C3A B8 B11 124.4(6) . . ? B13 B8 B11 59.44(14) . . ? C3A B8 B7 68.6(7) . . ? B13 B8 B7 58.84(13) . . ? B11 B8 B7 107.53(17) . . ? C3A B8 C3B 16.9(6) . . ? B13 B8 C3B 106.1(4) . . ? B11 B8 C3B 120.5(2) . . ? B7 B8 C3B 52.4(4) . . ? C3A B8 Co5 70.3(3) . . ? B13 B8 Co5 114.15(15) . . ? B11 B8 Co5 62.88(11) . . ? B7 B8 Co5 116.66(16) . . ? C3B B8 Co5 78.2(4) . . ? C3A B8 H8 105.4(17) . . ? B13 B8 H8 118.2(14) . . ? B11 B8 H8 121.3(15) . . ? B7 B8 H8 118.9(14) . . ? C3B B8 H8 115.9(15) . . ? Co5 B8 H8 117.1(14) . . ? C2 B9 B12 109.59(16) . . ? C2 B9 B11 113.09(17) . . ? B12 B9 B11 59.78(14) . . ? C2 B9 B6 58.03(13) . . ? B12 B9 B6 59.85(13) . . ? B11 B9 B6 107.06(15) . . ? C2 B9 Co5 67.31(11) . . ? B12 B9 Co5 116.04(15) . . ? B11 B9 Co5 64.19(11) . . ? B6 B9 Co5 114.67(13) . . ? C2 B9 H9 117.1(13) . . ? B12 B9 H9 116.8(13) . . ? B11 B9 H9 126.0(13) . . ? B6 B9 H9 115.4(13) . . ? Co5 B9 H9 119.8(13) . . ? B12 B10 B13 59.70(14) . . ? B12 B10 B6 59.94(13) . . ? B13 B10 B6 108.45(16) . . ? B12 B10 B7 109.43(16) . . ? B13 B10 B7 59.42(13) . . ? B6 B10 B7 112.90(16) . . ? B12 B10 Co4 117.53(14) . . ? B13 B10 Co4 117.22(14) . . ? B6 B10 Co4 65.47(10) . . ? B7 B10 Co4 66.73(10) . . ? B12 B10 H10 118.9(12) . . ? B13 B10 H10 119.9(12) . . ? B6 B10 H10 120.6(12) . . ? B7 B10 H10 120.2(12) . . ? Co4 B10 H10 113.5(12) . . ? B13 B11 B12 59.55(14) . . ? B13 B11 B9 108.64(17) . . ? B12 B11 B9 59.45(13) . . ? B13 B11 B8 59.94(13) . . ? B12 B11 B8 108.78(16) . . ? B9 B11 B8 112.42(17) . . ? B13 B11 Co5 117.98(14) . . ? B12 B11 Co5 116.34(15) . . ? B9 B11 Co5 64.87(11) . . ? B8 B11 Co5 66.90(12) . . ? B13 B11 H11 116.6(13) . . ? B12 B11 H11 118.5(13) . . ? B9 B11 H11 122.7(13) . . ? B8 B11 H11 119.7(13) . . ? Co5 B11 H11 116.1(13) . . ? B13 B12 B9 110.23(16) . . ? B13 B12 B10 60.19(13) . . ? B9 B12 B10 109.71(16) . . ? B13 B12 B11 60.18(14) . . ? B9 B12 B11 60.77(13) . . ? B10 B12 B11 107.93(16) . . ? B13 B12 B6 109.33(16) . . ? B9 B12 B6 60.75(13) . . ? B10 B12 B6 60.55(13) . . ? B11 B12 B6 108.54(16) . . ? B13 B12 H12 123.2(13) . . ? B9 B12 H12 117.5(13) . . ? B10 B12 H12 123.1(13) . . ? B11 B12 H12 121.6(13) . . ? B6 B12 H12 119.6(13) . . ? B12 B13 B10 60.11(14) . . ? B12 B13 B7 111.23(17) . . ? B10 B13 B7 61.19(13) . . ? B12 B13 B11 60.28(14) . . ? B10 B13 B11 107.94(17) . . ? B7 B13 B11 110.83(17) . . ? B12 B13 B8 109.93(17) . . ? B10 B13 B8 109.32(17) . . ? B7 B13 B8 61.72(14) . . ? B11 B13 B8 60.63(14) . . ? B12 B13 H13 121.6(13) . . ? B10 B13 H13 121.8(13) . . ? B7 B13 H13 118.0(13) . . ? B11 B13 H13 121.9(13) . . ? B8 B13 H13 119.8(13) . . ? C44 C40 C41 108.3(2) . . ? C44 C40 Co4 69.52(12) . . ? C41 C40 Co4 69.61(13) . . ? C44 C40 H40 125.9 . . ? C41 C40 H40 125.9 . . ? Co4 C40 H40 126.6 . . ? C42 C41 C40 107.8(2) . . ? C42 C41 Co4 69.12(13) . . ? C40 C41 Co4 70.44(12) . . ? C42 C41 H41 126.1 . . ? C40 C41 H41 126.1 . . ? Co4 C41 H41 125.9 . . ? C43 C42 C41 108.0(2) . . ? C43 C42 Co4 69.50(13) . . ? C41 C42 Co4 70.81(13) . . ? C43 C42 H42 126.0 . . ? C41 C42 H42 126.0 . . ? Co4 C42 H42 125.3 . . ? C42 C43 C44 108.2(2) . . ? C42 C43 Co4 70.20(13) . . ? C44 C43 Co4 70.68(12) . . ? C42 C43 H43 125.9 . . ? C44 C43 H43 125.9 . . ? Co4 C43 H43 124.8 . . ? C40 C44 C43 107.7(2) . . ? C40 C44 Co4 70.85(13) . . ? C43 C44 Co4 68.79(12) . . ? C40 C44 H44 126.2 . . ? C43 C44 H44 126.2 . . ? Co4 C44 H44 125.8 . . ? C54 C50 C51 108.9(3) . . ? C54 C50 Co5 69.86(14) . . ? C51 C50 Co5 69.96(13) . . ? C54 C50 H50 125.6 . . ? C51 C50 H50 125.6 . . ? Co5 C50 H50 126.2 . . ? C50 C51 C52 108.5(3) . . ? C50 C51 Co5 70.98(13) . . ? C52 C51 Co5 68.91(13) . . ? C50 C51 H51 125.7 . . ? C52 C51 H51 125.7 . . ? Co5 C51 H51 125.9 . . ? C51 C52 C53 107.7(2) . . ? C51 C52 Co5 71.57(14) . . ? C53 C52 Co5 69.26(14) . . ? C51 C52 H52 126.2 . . ? C53 C52 H52 126.2 . . ? Co5 C52 H52 124.6 . . ? C54 C53 C52 107.3(3) . . ? C54 C53 Co5 71.35(16) . . ? C52 C53 Co5 69.98(16) . . ? C54 C53 H53 126.3 . . ? C52 C53 H53 126.3 . . ? Co5 C53 H53 124.0 . . ? C50 C54 C53 107.6(2) . . ? C50 C54 Co5 71.11(14) . . ? C53 C54 Co5 68.26(15) . . ? C50 C54 H54 126.2 . . ? C53 C54 H54 126.2 . . ? Co5 C54 H54 126.0 . . ? _diffrn_measured_fraction_theta_max 0.990 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 0.820 _refine_diff_density_min -0.723 _refine_diff_density_rms 0.107 #===end data_x81370cmpd5 _database_code_depnum_ccdc_archive 'CCDC 640210' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C12 H21 B9 Co2' _chemical_formula_weight 380.44 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' Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M C2/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 28.838(3) _cell_length_b 8.7340(8) _cell_length_c 13.2705(12) _cell_angle_alpha 90.00 _cell_angle_beta 98.763(5) _cell_angle_gamma 90.00 _cell_volume 3303.4(5) _cell_formula_units_Z 8 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 8088 _cell_measurement_theta_min 2.44 _cell_measurement_theta_max 26.71 _exptl_crystal_description block _exptl_crystal_colour green _exptl_crystal_size_max 0.50 _exptl_crystal_size_mid 0.32 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.530 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1536 _exptl_absorpt_coefficient_mu 1.993 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.670 _exptl_absorpt_correction_T_max 0.819 _exptl_absorpt_process_details 'SADABS (Bruker, 2002)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 31203 _diffrn_reflns_av_R_equivalents 0.0482 _diffrn_reflns_av_sigmaI/netI 0.0318 _diffrn_reflns_limit_h_min -37 _diffrn_reflns_limit_h_max 37 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_theta_min 2.44 _diffrn_reflns_theta_max 27.57 _reflns_number_total 3812 _reflns_number_gt 2979 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0422P)^2^+6.6618P] 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 3812 _refine_ls_number_parameters 243 _refine_ls_number_restraints 11 _refine_ls_R_factor_all 0.0551 _refine_ls_R_factor_gt 0.0356 _refine_ls_wR_factor_ref 0.0905 _refine_ls_wR_factor_gt 0.0816 _refine_ls_goodness_of_fit_ref 1.044 _refine_ls_restrained_S_all 1.043 _refine_ls_shift/su_max 0.001 _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 Co4 Co 0.082857(13) 0.26537(4) 0.92965(3) 0.02505(11) Uani 1 1 d . . . Co5 Co 0.175562(13) 0.01820(4) 0.88259(3) 0.02187(11) Uani 1 1 d . . . C1 C 0.12501(11) 0.0792(4) 0.9688(2) 0.0335(7) Uani 1 1 d D . . H1 H 0.1212(11) 0.009(3) 1.0356(18) 0.040 Uiso 1 1 d D . . B2 B 0.16045(14) 0.2095(4) 0.9818(3) 0.0349(8) Uani 1 1 d D . . H2 H 0.1784(10) 0.231(4) 1.0590(16) 0.042 Uiso 1 1 d D . . B3 B 0.09688(12) 0.0367(4) 0.8679(3) 0.0293(7) Uani 1 1 d D . . H3 H 0.0731(11) -0.060(3) 0.866(3) 0.057(11) Uiso 1 1 d D . . B6 B 0.14599(12) 0.3786(4) 0.9054(3) 0.0303(7) Uani 0.75 1 d PD . . C6 C 0.14599(12) 0.3786(4) 0.9054(3) 0.0303(7) Uani 0.25 1 d P . . H6 H 0.1571(11) 0.483(3) 0.949(2) 0.036 Uiso 1 1 d D . . B7 B 0.07714(12) 0.1806(4) 0.7786(2) 0.0323(7) Uani 0.75 1 d PD . . C7 C 0.07714(12) 0.1806(4) 0.7786(2) 0.0323(7) Uani 0.25 1 d P . . H7 H 0.0414(7) 0.160(4) 0.739(2) 0.039 Uiso 1 1 d D . . B8 B 0.12300(12) 0.0599(4) 0.7556(2) 0.0301(7) Uani 0.75 1 d PD . . H8 H 0.1165(11) -0.034(3) 0.701(2) 0.036 Uiso 1 1 d D . . C8 C 0.12300(12) 0.0599(4) 0.7556(2) 0.0301(7) Uani 0.25 1 d P . . B9 B 0.19114(12) 0.2561(3) 0.8802(3) 0.0321(7) Uani 0.75 1 d PD . . H9 H 0.2274(7) 0.280(4) 0.910(2) 0.039 Uiso 1 1 d D . . C9 C 0.19114(12) 0.2561(3) 0.8802(3) 0.0321(7) Uani 0.25 1 d P . . B10 B 0.10020(13) 0.3675(4) 0.7988(3) 0.0335(8) Uani 1 1 d D . . H10 H 0.0795(10) 0.469(3) 0.772(2) 0.040 Uiso 1 1 d D . . B11 B 0.17443(13) 0.1696(4) 0.7594(3) 0.0317(7) Uani 1 1 d D . . H11 H 0.2003(9) 0.144(4) 0.709(2) 0.038 Uiso 1 1 d D . . B12 B 0.15982(14) 0.3636(4) 0.7809(3) 0.0385(9) Uani 1 1 d D . . H12 H 0.1749(11) 0.454(3) 0.739(2) 0.046 Uiso 1 1 d D . . B13 B 0.11871(15) 0.2450(4) 0.7057(3) 0.0380(9) Uani 1 1 d D . . H13 H 0.1079(12) 0.256(4) 0.6234(14) 0.046 Uiso 1 1 d D . . C40 C 0.05333(11) 0.4597(4) 0.9741(2) 0.0400(8) Uani 1 1 d . . . H40 H 0.0622 0.5668 0.9583 0.048 Uiso 1 1 calc R . . C41 C 0.04845(11) 0.2310(4) 1.0552(2) 0.0400(8) Uani 1 1 d . . . H41 H 0.0548 0.1456 1.1056 0.048 Uiso 1 1 calc R . . C42 C 0.07194(11) 0.3738(4) 1.0616(2) 0.0417(8) Uani 1 1 d . . . H42 H 0.0967 0.4084 1.1180 0.050 Uiso 1 1 calc R . . C43 C 0.01569(10) 0.2273(4) 0.9651(2) 0.0364(7) Uani 1 1 d . . . H43 H -0.0056 0.1401 0.9407 0.044 Uiso 1 1 calc R . . C44 C 0.01882(11) 0.3684(4) 0.9149(2) 0.0358(7) Uani 1 1 d . . . H44 H -0.0006 0.3996 0.8492 0.043 Uiso 1 1 calc R . . C50 C 0.22775(10) -0.0771(3) 0.9865(2) 0.0305(6) Uani 1 1 d . . . H50 H 0.2414 -0.0314 1.0536 0.037 Uiso 1 1 calc R . . C51 C 0.18932(11) -0.1779(3) 0.9698(2) 0.0298(6) Uani 1 1 d . . . H51 H 0.1708 -0.2155 1.0228 0.036 Uiso 1 1 calc R . . C52 C 0.18104(12) -0.2154(3) 0.8652(2) 0.0359(7) Uani 1 1 d . . . H52 H 0.1560 -0.2853 0.8308 0.043 Uiso 1 1 calc R . . C53 C 0.21500(13) -0.1372(4) 0.8182(2) 0.0413(8) Uani 1 1 d . . . H53 H 0.2182 -0.1427 0.7443 0.050 Uiso 1 1 calc R . . C54 C 0.24389(11) -0.0518(4) 0.8929(3) 0.0377(7) Uani 1 1 d . . . H54 H 0.2712 0.0132 0.8818 0.045 Uiso 1 1 calc R . . 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 Co4 0.0271(2) 0.0295(2) 0.01923(19) -0.00299(15) 0.00582(14) 0.00565(15) Co5 0.0313(2) 0.01548(18) 0.01955(19) -0.00052(13) 0.00629(14) 0.00378(14) C1 0.0394(17) 0.0358(16) 0.0277(15) 0.0057(13) 0.0133(13) 0.0137(13) B2 0.047(2) 0.0243(16) 0.0298(18) -0.0064(14) -0.0051(15) 0.0122(15) B3 0.0331(17) 0.0300(17) 0.0259(16) 0.0040(14) 0.0083(13) 0.0011(14) B6 0.0367(18) 0.0181(14) 0.0382(18) 0.0017(13) 0.0120(14) 0.0024(13) C6 0.0367(18) 0.0181(14) 0.0382(18) 0.0017(13) 0.0120(14) 0.0024(13) B7 0.0341(17) 0.044(2) 0.0175(15) -0.0050(14) 0.0010(13) 0.0096(15) C7 0.0341(17) 0.044(2) 0.0175(15) -0.0050(14) 0.0010(13) 0.0096(15) B8 0.0381(18) 0.0330(17) 0.0186(15) -0.0054(13) 0.0029(13) 0.0044(14) C8 0.0381(18) 0.0330(17) 0.0186(15) -0.0054(13) 0.0029(13) 0.0044(14) B9 0.0311(17) 0.0177(14) 0.046(2) -0.0060(13) 0.0002(14) 0.0013(12) C9 0.0311(17) 0.0177(14) 0.046(2) -0.0060(13) 0.0002(14) 0.0013(12) B10 0.046(2) 0.0313(18) 0.0263(17) 0.0080(14) 0.0138(15) 0.0162(15) B11 0.0422(19) 0.0248(16) 0.0328(18) 0.0085(14) 0.0210(15) 0.0093(14) B12 0.051(2) 0.0212(16) 0.050(2) 0.0117(15) 0.0304(19) 0.0100(15) B13 0.056(2) 0.038(2) 0.0231(17) 0.0081(14) 0.0158(16) 0.0205(17) C40 0.0358(17) 0.0444(19) 0.0424(19) -0.0128(15) 0.0141(14) 0.0143(15) C41 0.0321(16) 0.065(2) 0.0253(16) 0.0036(15) 0.0136(13) 0.0150(16) C42 0.0311(17) 0.067(2) 0.0275(16) -0.0179(16) 0.0068(13) 0.0134(16) C43 0.0252(15) 0.052(2) 0.0336(17) 0.0000(15) 0.0087(12) 0.0040(14) C44 0.0312(16) 0.0482(19) 0.0286(16) -0.0028(14) 0.0066(12) 0.0140(14) C50 0.0343(16) 0.0218(14) 0.0347(16) 0.0002(12) 0.0030(12) 0.0086(12) C51 0.0417(17) 0.0217(14) 0.0269(15) 0.0052(11) 0.0080(12) 0.0083(12) C52 0.056(2) 0.0165(13) 0.0332(16) -0.0015(12) 0.0000(14) 0.0080(13) C53 0.067(2) 0.0298(16) 0.0313(17) 0.0050(13) 0.0202(16) 0.0246(16) C54 0.0372(17) 0.0268(15) 0.053(2) 0.0084(14) 0.0179(15) 0.0145(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 Co4 C40 2.027(3) . ? Co4 C44 2.037(3) . ? Co4 C1 2.049(3) . ? Co4 C42 2.056(3) . ? Co4 B10 2.080(3) . ? Co4 C41 2.087(3) . ? Co4 C43 2.089(3) . ? Co4 C7 2.120(3) . ? Co4 B7 2.120(3) . ? Co4 C6 2.139(3) . ? Co4 B6 2.139(3) . ? Co4 B3 2.219(3) . ? Co5 C53 2.040(3) . ? Co5 C54 2.048(3) . ? Co5 C1 2.056(3) . ? Co5 C50 2.056(3) . ? Co5 C52 2.062(3) . ? Co5 C51 2.071(3) . ? Co5 B11 2.099(3) . ? Co5 C8 2.120(3) . ? Co5 B8 2.120(3) . ? Co5 C9 2.127(3) . ? Co5 B9 2.127(3) . ? Co5 B2 2.211(3) . ? C1 B3 1.502(5) . ? C1 B2 1.521(5) . ? C1 H1 1.095(18) . ? B2 C9 1.769(5) . ? B2 B9 1.769(5) . ? B2 C6 1.803(5) . ? B2 B6 1.803(5) . ? B2 H2 1.093(18) . ? B3 C7 1.762(5) . ? B3 B7 1.762(5) . ? B3 C8 1.781(5) . ? B3 B8 1.781(5) . ? B3 H3 1.088(18) . ? B6 C9 1.756(5) . ? B6 B9 1.756(5) . ? B6 B12 1.763(5) . ? B6 B10 1.785(5) . ? B6 H6 1.104(18) . ? C6 C9 1.756(5) . ? C6 B9 1.756(5) . ? C6 B12 1.763(5) . ? C6 B10 1.785(5) . ? C6 H6 1.104(18) . ? B7 B13 1.745(5) . ? B7 C8 1.753(5) . ? B7 B8 1.753(5) . ? B7 B10 1.768(5) . ? B7 H7 1.097(17) . ? C7 B13 1.745(5) . ? C7 C8 1.753(5) . ? C7 B8 1.753(5) . ? C7 B10 1.768(5) . ? C7 H7 1.097(17) . ? B8 B13 1.744(5) . ? B8 B11 1.760(5) . ? B8 H8 1.087(17) . ? C8 B13 1.744(5) . ? C8 B11 1.760(5) . ? C8 H8 1.087(17) . ? B9 B12 1.752(5) . ? B9 B11 1.770(5) . ? B9 H9 1.082(17) . ? C9 B12 1.752(5) . ? C9 B11 1.770(5) . ? C9 H9 1.082(17) . ? B10 B12 1.771(5) . ? B10 B13 1.777(5) . ? B10 H10 1.096(18) . ? B11 B12 1.779(5) . ? B11 B13 1.782(5) . ? B11 H11 1.100(17) . ? B12 B13 1.765(6) . ? B12 H12 1.093(18) . ? B13 H13 1.093(18) . ? C40 C44 1.416(5) . ? C40 C42 1.417(5) . ? C40 H40 1.0000 . ? C41 C43 1.407(4) . ? C41 C42 1.415(5) . ? C41 H41 1.0000 . ? C42 H42 1.0000 . ? C43 C44 1.410(5) . ? C43 H43 1.0000 . ? C44 H44 1.0000 . ? C50 C51 1.406(4) . ? C50 C54 1.409(4) . ? C50 H50 1.0000 . ? C51 C52 1.411(4) . ? C51 H51 1.0000 . ? C52 C53 1.414(5) . ? C52 H52 1.0000 . ? C53 C54 1.408(5) . ? C53 H53 1.0000 . ? C54 H54 1.0000 . ? 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 C40 Co4 C44 40.80(13) . . ? C40 Co4 C1 148.20(13) . . ? C44 Co4 C1 150.35(13) . . ? C40 Co4 C42 40.60(13) . . ? C44 Co4 C42 67.92(12) . . ? C1 Co4 C42 108.14(13) . . ? C40 Co4 B10 92.83(14) . . ? C44 Co4 B10 93.46(13) . . ? C1 Co4 B10 110.07(12) . . ? C42 Co4 B10 126.94(15) . . ? C40 Co4 C41 67.41(14) . . ? C44 Co4 C41 66.78(12) . . ? C1 Co4 C41 91.11(12) . . ? C42 Co4 C41 39.94(14) . . ? B10 Co4 C41 158.81(13) . . ? C40 Co4 C43 67.83(14) . . ? C44 Co4 C43 39.96(13) . . ? C1 Co4 C43 110.56(13) . . ? C42 Co4 C43 67.29(13) . . ? B10 Co4 C43 127.28(13) . . ? C41 Co4 C43 39.38(12) . . ? C40 Co4 C7 126.33(13) . . ? C44 Co4 C7 97.17(13) . . ? C1 Co4 C7 85.43(13) . . ? C42 Co4 C7 165.02(13) . . ? B10 Co4 C7 49.76(15) . . ? C41 Co4 C7 136.64(15) . . ? C43 Co4 C7 102.49(13) . . ? C40 Co4 B7 126.33(13) . . ? C44 Co4 B7 97.17(13) . . ? C1 Co4 B7 85.43(13) . . ? C42 Co4 B7 165.02(13) . . ? B10 Co4 B7 49.76(15) . . ? C41 Co4 B7 136.64(15) . . ? C43 Co4 B7 102.49(13) . . ? C40 Co4 C6 93.53(13) . . ? C44 Co4 C6 124.16(13) . . ? C1 Co4 C6 85.36(13) . . ? C42 Co4 C6 99.17(14) . . ? B10 Co4 C6 50.05(14) . . ? C41 Co4 C6 134.88(14) . . ? C43 Co4 C6 161.35(13) . . ? C7 Co4 C6 87.98(14) . . ? B7 Co4 C6 87.98(14) . . ? C40 Co4 B6 93.53(13) . . ? C44 Co4 B6 124.16(13) . . ? C1 Co4 B6 85.36(13) . . ? C42 Co4 B6 99.17(14) . . ? B10 Co4 B6 50.05(14) . . ? C41 Co4 B6 134.88(14) . . ? C43 Co4 B6 161.35(13) . . ? C7 Co4 B6 87.98(14) . . ? B7 Co4 B6 87.98(14) . . ? C40 Co4 B3 165.83(13) . . ? C44 Co4 B3 125.15(13) . . ? C1 Co4 B3 40.98(12) . . ? C42 Co4 B3 142.08(14) . . ? B10 Co4 B3 89.84(13) . . ? C41 Co4 B3 107.51(13) . . ? C43 Co4 B3 99.63(13) . . ? C7 Co4 B3 47.84(13) . . ? B7 Co4 B3 47.84(13) . . ? C6 Co4 B3 98.82(12) . . ? B6 Co4 B3 98.82(12) . . ? C53 Co5 C54 40.28(14) . . ? C53 Co5 C1 153.30(14) . . ? C54 Co5 C1 142.83(13) . . ? C53 Co5 C50 67.27(13) . . ? C54 Co5 C50 40.15(12) . . ? C1 Co5 C50 103.91(12) . . ? C53 Co5 C52 40.33(14) . . ? C54 Co5 C52 67.83(13) . . ? C1 Co5 C52 113.06(14) . . ? C50 Co5 C52 67.27(12) . . ? C53 Co5 C51 67.19(12) . . ? C54 Co5 C51 67.37(12) . . ? C1 Co5 C51 89.72(12) . . ? C50 Co5 C51 39.83(12) . . ? C52 Co5 C51 39.91(11) . . ? C53 Co5 B11 92.11(13) . . ? C54 Co5 B11 98.10(13) . . ? C1 Co5 B11 109.99(12) . . ? C50 Co5 B11 134.46(13) . . ? C52 Co5 B11 121.92(13) . . ? C51 Co5 B11 159.24(12) . . ? C53 Co5 C8 99.10(13) . . ? C54 Co5 C8 131.98(13) . . ? C1 Co5 C8 85.19(12) . . ? C50 Co5 C8 164.72(12) . . ? C52 Co5 C8 97.98(13) . . ? C51 Co5 C8 129.75(13) . . ? B11 Co5 C8 49.31(14) . . ? C53 Co5 B8 99.10(13) . . ? C54 Co5 B8 131.98(13) . . ? C1 Co5 B8 85.19(12) . . ? C50 Co5 B8 164.72(12) . . ? C52 Co5 B8 97.98(13) . . ? C51 Co5 B8 129.75(13) . . ? B11 Co5 B8 49.31(14) . . ? C53 Co5 C9 120.75(14) . . ? C54 Co5 C9 95.13(13) . . ? C1 Co5 C9 85.67(14) . . ? C50 Co5 C9 105.73(13) . . ? C52 Co5 C9 160.89(14) . . ? C51 Co5 C9 142.48(13) . . ? B11 Co5 C9 49.53(14) . . ? C8 Co5 C9 86.97(13) . . ? B8 Co5 C9 86.97(13) . . ? C53 Co5 B9 120.75(14) . . ? C54 Co5 B9 95.13(13) . . ? C1 Co5 B9 85.67(14) . . ? C50 Co5 B9 105.73(13) . . ? C52 Co5 B9 160.89(14) . . ? C51 Co5 B9 142.48(13) . . ? B11 Co5 B9 49.53(14) . . ? C8 Co5 B9 86.97(13) . . ? B8 Co5 B9 86.97(13) . . ? C53 Co5 B2 157.69(15) . . ? C54 Co5 B2 117.44(14) . . ? C1 Co5 B2 41.58(14) . . ? C50 Co5 B2 95.59(12) . . ? C52 Co5 B2 147.11(14) . . ? C51 Co5 B2 109.30(12) . . ? B11 Co5 B2 90.36(14) . . ? C8 Co5 B2 99.29(13) . . ? B8 Co5 B2 99.29(13) . . ? C9 Co5 B2 48.09(14) . . ? B9 Co5 B2 48.09(14) . . ? B3 C1 B2 123.2(3) . . ? B3 C1 Co4 75.60(18) . . ? B2 C1 Co4 78.32(18) . . ? B3 C1 Co5 76.84(18) . . ? B2 C1 Co5 74.68(18) . . ? Co4 C1 Co5 120.54(15) . . ? B3 C1 H1 118.4(17) . . ? B2 C1 H1 118.3(17) . . ? Co4 C1 H1 121.2(17) . . ? Co5 C1 H1 118.3(17) . . ? C1 B2 C9 119.4(3) . . ? C1 B2 B9 119.4(3) . . ? C1 B2 C6 117.1(3) . . ? C9 B2 C6 58.88(19) . . ? B9 B2 C6 58.88(19) . . ? C1 B2 B6 117.1(3) . . ? C9 B2 B6 58.88(19) . . ? B9 B2 B6 58.88(19) . . ? C1 B2 Co5 63.74(16) . . ? C9 B2 Co5 63.48(15) . . ? B9 B2 Co5 63.48(15) . . ? C6 B2 Co5 109.5(2) . . ? B6 B2 Co5 109.5(2) . . ? C1 B2 Co4 61.13(17) . . ? C9 B2 Co4 107.45(19) . . ? B9 B2 Co4 107.45(19) . . ? C6 B2 Co4 61.61(15) . . ? B6 B2 Co4 61.61(15) . . ? Co5 B2 Co4 104.67(14) . . ? C1 B2 H2 116.7(18) . . ? C9 B2 H2 117.0(18) . . ? B9 B2 H2 117.0(18) . . ? C6 B2 H2 114.9(18) . . ? B6 B2 H2 114.9(18) . . ? Co5 B2 H2 125.5(17) . . ? Co4 B2 H2 123.2(17) . . ? C1 B3 C7 119.9(3) . . ? C1 B3 B7 119.9(3) . . ? C1 B3 C8 118.5(3) . . ? C7 B3 C8 59.32(18) . . ? B7 B3 C8 59.32(18) . . ? C1 B3 B8 118.5(3) . . ? C7 B3 B8 59.32(18) . . ? B7 B3 B8 59.32(18) . . ? C1 B3 Co4 63.42(17) . . ? C7 B3 Co4 63.13(15) . . ? B7 B3 Co4 63.13(15) . . ? C8 B3 Co4 109.28(19) . . ? B8 B3 Co4 109.28(19) . . ? C1 B3 Co5 62.67(16) . . ? C7 B3 Co5 109.1(2) . . ? B7 B3 Co5 109.1(2) . . ? C8 B3 Co5 62.09(14) . . ? B8 B3 Co5 62.09(14) . . ? Co4 B3 Co5 105.68(14) . . ? C1 B3 H3 118(2) . . ? C7 B3 H3 114(2) . . ? B7 B3 H3 114(2) . . ? C8 B3 H3 115(2) . . ? B8 B3 H3 115(2) . . ? Co4 B3 H3 124(2) . . ? Co5 B3 H3 125(2) . . ? C9 B6 B12 59.7(2) . . ? B9 B6 B12 59.7(2) . . ? C9 B6 B10 107.2(2) . . ? B9 B6 B10 107.2(2) . . ? B12 B6 B10 59.9(2) . . ? C9 B6 B2 59.6(2) . . ? B9 B6 B2 59.6(2) . . ? B12 B6 B2 113.6(2) . . ? B10 B6 B2 118.7(2) . . ? C9 B6 Co4 114.83(19) . . ? B9 B6 Co4 114.83(19) . . ? B12 B6 Co4 115.2(2) . . ? B10 B6 Co4 63.28(16) . . ? B2 B6 Co4 70.50(17) . . ? C9 B6 H6 116.1(17) . . ? B9 B6 H6 116.1(17) . . ? B12 B6 H6 117.5(17) . . ? B10 B6 H6 125.5(16) . . ? B2 B6 H6 111.2(17) . . ? Co4 B6 H6 119.4(17) . . ? C9 C6 B12 59.7(2) . . ? B9 C6 B12 59.7(2) . . ? C9 C6 B10 107.2(2) . . ? B9 C6 B10 107.2(2) . . ? B12 C6 B10 59.9(2) . . ? C9 C6 B2 59.6(2) . . ? B9 C6 B2 59.6(2) . . ? B12 C6 B2 113.6(2) . . ? B10 C6 B2 118.7(2) . . ? C9 C6 Co4 114.83(19) . . ? B9 C6 Co4 114.83(19) . . ? B12 C6 Co4 115.2(2) . . ? B10 C6 Co4 63.28(16) . . ? B2 C6 Co4 70.50(17) . . ? C9 C6 H6 116.1(17) . . ? B9 C6 H6 116.1(17) . . ? B12 C6 H6 117.5(17) . . ? B10 C6 H6 125.5(16) . . ? B2 C6 H6 111.2(17) . . ? Co4 C6 H6 119.4(17) . . ? B13 B7 C8 59.81(19) . . ? B13 B7 B8 59.81(19) . . ? B13 B7 B3 115.1(2) . . ? C8 B7 B3 60.89(19) . . ? B8 B7 B3 60.89(19) . . ? B13 B7 B10 60.8(2) . . ? C8 B7 B10 107.8(2) . . ? B8 B7 B10 107.8(2) . . ? B3 B7 B10 118.8(2) . . ? B13 B7 Co4 116.8(2) . . ? C8 B7 Co4 114.98(19) . . ? B8 B7 Co4 114.98(19) . . ? B3 B7 Co4 69.03(15) . . ? B10 B7 Co4 63.94(15) . . ? B13 B7 H7 117.7(16) . . ? C8 B7 H7 119.7(17) . . ? B8 B7 H7 119.7(17) . . ? B3 B7 H7 112.6(17) . . ? B10 B7 H7 122.0(17) . . ? Co4 B7 H7 116.1(16) . . ? B13 C7 C8 59.81(19) . . ? B13 C7 B8 59.81(19) . . ? B13 C7 B3 115.1(2) . . ? C8 C7 B3 60.89(19) . . ? B8 C7 B3 60.89(19) . . ? B13 C7 B10 60.8(2) . . ? C8 C7 B10 107.8(2) . . ? B8 C7 B10 107.8(2) . . ? B3 C7 B10 118.8(2) . . ? B13 C7 Co4 116.8(2) . . ? C8 C7 Co4 114.98(19) . . ? B8 C7 Co4 114.98(19) . . ? B3 C7 Co4 69.03(15) . . ? B10 C7 Co4 63.94(15) . . ? B13 C7 H7 117.7(16) . . ? C8 C7 H7 119.7(17) . . ? B8 C7 H7 119.7(17) . . ? B3 C7 H7 112.6(17) . . ? B10 C7 H7 122.0(17) . . ? Co4 C7 H7 116.1(16) . . ? B13 B8 C7 59.8(2) . . ? B13 B8 B7 59.8(2) . . ? B13 B8 B11 61.1(2) . . ? C7 B8 B11 108.8(2) . . ? B7 B8 B11 108.8(2) . . ? B13 B8 B3 114.2(2) . . ? C7 B8 B3 59.79(19) . . ? B7 B8 B3 59.79(19) . . ? B11 B8 B3 120.0(2) . . ? B13 B8 Co5 117.5(2) . . ? C7 B8 Co5 115.59(18) . . ? B7 B8 Co5 115.59(18) . . ? B11 B8 Co5 64.72(15) . . ? B3 B8 Co5 69.95(15) . . ? B13 B8 H8 116.7(17) . . ? C7 B8 H8 120.6(17) . . ? B7 B8 H8 120.6(17) . . ? B11 B8 H8 119.2(17) . . ? B3 B8 H8 114.7(17) . . ? Co5 B8 H8 115.3(17) . . ? B13 C8 C7 59.8(2) . . ? B13 C8 B7 59.8(2) . . ? B13 C8 B11 61.1(2) . . ? C7 C8 B11 108.8(2) . . ? B7 C8 B11 108.8(2) . . ? B13 C8 B3 114.2(2) . . ? C7 C8 B3 59.79(19) . . ? B7 C8 B3 59.79(19) . . ? B11 C8 B3 120.0(2) . . ? B13 C8 Co5 117.5(2) . . ? C7 C8 Co5 115.59(18) . . ? B7 C8 Co5 115.59(18) . . ? B11 C8 Co5 64.72(15) . . ? B3 C8 Co5 69.95(15) . . ? B13 C8 H8 116.7(17) . . ? C7 C8 H8 120.6(17) . . ? B7 C8 H8 120.6(17) . . ? B11 C8 H8 119.2(17) . . ? B3 C8 H8 114.7(17) . . ? Co5 C8 H8 115.3(17) . . ? B12 B9 C6 60.33(19) . . ? B12 B9 B6 60.33(19) . . ? B12 B9 B2 115.8(2) . . ? C6 B9 B2 61.54(19) . . ? B6 B9 B2 61.54(19) . . ? B12 B9 B11 60.7(2) . . ? C6 B9 B11 109.0(2) . . ? B6 B9 B11 109.0(2) . . ? B2 B9 B11 119.5(2) . . ? B12 B9 Co5 116.7(2) . . ? C6 B9 Co5 115.3(2) . . ? B6 B9 Co5 115.3(2) . . ? B2 B9 Co5 68.43(16) . . ? B11 B9 Co5 64.40(14) . . ? B12 B9 H9 122.2(17) . . ? C6 B9 H9 120.9(17) . . ? B6 B9 H9 120.9(17) . . ? B2 B9 H9 109.2(17) . . ? B11 B9 H9 122.3(17) . . ? Co5 B9 H9 112.2(17) . . ? B12 C9 C6 60.33(19) . . ? B12 C9 B6 60.33(19) . . ? B12 C9 B2 115.8(2) . . ? C6 C9 B2 61.54(19) . . ? B6 C9 B2 61.54(19) . . ? B12 C9 B11 60.7(2) . . ? C6 C9 B11 109.0(2) . . ? B6 C9 B11 109.0(2) . . ? B2 C9 B11 119.5(2) . . ? B12 C9 Co5 116.7(2) . . ? C6 C9 Co5 115.3(2) . . ? B6 C9 Co5 115.3(2) . . ? B2 C9 Co5 68.43(16) . . ? B11 C9 Co5 64.40(14) . . ? B12 C9 H9 122.2(17) . . ? C6 C9 H9 120.9(17) . . ? B6 C9 H9 120.9(17) . . ? B2 C9 H9 109.2(17) . . ? B11 C9 H9 122.3(17) . . ? Co5 C9 H9 112.2(17) . . ? C7 B10 B12 108.2(2) . . ? B7 B10 B12 108.2(2) . . ? C7 B10 B13 59.0(2) . . ? B7 B10 B13 59.0(2) . . ? B12 B10 B13 59.7(2) . . ? C7 B10 B6 112.7(2) . . ? B7 B10 B6 112.7(2) . . ? B12 B10 B6 59.4(2) . . ? B13 B10 B6 108.6(2) . . ? C7 B10 C6 112.7(2) . . ? B7 B10 C6 112.7(2) . . ? B12 B10 C6 59.4(2) . . ? B13 B10 C6 108.6(2) . . ? C7 B10 Co4 66.29(15) . . ? B7 B10 Co4 66.29(15) . . ? B12 B10 Co4 117.7(2) . . ? B13 B10 Co4 117.3(2) . . ? B6 B10 Co4 66.68(15) . . ? C6 B10 Co4 66.68(15) . . ? C7 B10 H10 121.4(17) . . ? B7 B10 H10 121.4(17) . . ? B12 B10 H10 117.6(18) . . ? B13 B10 H10 117.6(17) . . ? B6 B10 H10 121.1(17) . . ? C6 B10 H10 121.1(17) . . ? Co4 B10 H10 115.5(18) . . ? C8 B11 C9 111.7(2) . . ? B8 B11 C9 111.7(2) . . ? C8 B11 B9 111.7(2) . . ? B8 B11 B9 111.7(2) . . ? C8 B11 B12 107.7(2) . . ? B8 B11 B12 107.7(2) . . ? C9 B11 B12 59.2(2) . . ? B9 B11 B12 59.2(2) . . ? C8 B11 B13 59.0(2) . . ? B8 B11 B13 59.0(2) . . ? C9 B11 B13 108.0(2) . . ? B9 B11 B13 108.0(2) . . ? B12 B11 B13 59.4(2) . . ? C8 B11 Co5 65.96(15) . . ? B8 B11 Co5 65.96(15) . . ? C9 B11 Co5 66.07(16) . . ? B9 B11 Co5 66.07(16) . . ? B12 B11 Co5 116.8(2) . . ? B13 B11 Co5 116.8(2) . . ? C8 B11 H11 121.2(17) . . ? B8 B11 H11 121.2(17) . . ? C9 B11 H11 121.5(16) . . ? B9 B11 H11 121.5(16) . . ? B12 B11 H11 119.6(17) . . ? B13 B11 H11 119.2(16) . . ? Co5 B11 H11 114.3(17) . . ? C9 B12 B6 59.9(2) . . ? B9 B12 B6 59.9(2) . . ? C9 B12 C6 59.9(2) . . ? B9 B12 C6 59.9(2) . . ? C9 B12 B13 109.6(2) . . ? B9 B12 B13 109.6(2) . . ? B6 B12 B13 110.2(3) . . ? C6 B12 B13 110.2(3) . . ? C9 B12 B10 108.0(2) . . ? B9 B12 B10 108.0(2) . . ? B6 B12 B10 60.68(19) . . ? C6 B12 B10 60.68(19) . . ? B13 B12 B10 60.3(2) . . ? C9 B12 B11 60.17(19) . . ? B9 B12 B11 60.17(19) . . ? B6 B12 B11 108.3(2) . . ? C6 B12 B11 108.3(2) . . ? B13 B12 B11 60.4(2) . . ? B10 B12 B11 107.3(3) . . ? C9 B12 H12 124.8(18) . . ? B9 B12 H12 124.8(18) . . ? B6 B12 H12 125.9(18) . . ? C6 B12 H12 125.9(18) . . ? B13 B12 H12 114.9(18) . . ? B10 B12 H12 121.5(18) . . ? B11 B12 H12 119.0(18) . . ? C8 B13 B7 60.3(2) . . ? B8 B13 B7 60.3(2) . . ? C8 B13 C7 60.3(2) . . ? B8 B13 C7 60.3(2) . . ? C8 B13 B12 109.0(2) . . ? B8 B13 B12 109.0(2) . . ? B7 B13 B12 109.6(2) . . ? C7 B13 B12 109.6(2) . . ? C8 B13 B10 107.8(2) . . ? B8 B13 B10 107.8(2) . . ? B7 B13 B10 60.3(2) . . ? C7 B13 B10 60.3(2) . . ? B12 B13 B10 60.0(2) . . ? C8 B13 B11 59.87(19) . . ? B8 B13 B11 59.87(19) . . ? B7 B13 B11 108.2(2) . . ? C7 B13 B11 108.2(2) . . ? B12 B13 B11 60.2(2) . . ? B10 B13 B11 107.0(3) . . ? C8 B13 H13 117.1(18) . . ? B8 B13 H13 117.1(18) . . ? B7 B13 H13 117.8(18) . . ? C7 B13 H13 117.8(18) . . ? B12 B13 H13 125.3(18) . . ? B10 B13 H13 124.8(18) . . ? B11 B13 H13 122.4(18) . . ? C44 C40 C42 107.6(3) . . ? C44 C40 Co4 69.97(18) . . ? C42 C40 Co4 70.82(18) . . ? C44 C40 H40 126.2 . . ? C42 C40 H40 126.2 . . ? Co4 C40 H40 126.2 . . ? C43 C41 C42 108.9(3) . . ? C43 C41 Co4 70.36(17) . . ? C42 C41 Co4 68.86(18) . . ? C43 C41 H41 125.5 . . ? C42 C41 H41 125.5 . . ? Co4 C41 H41 125.5 . . ? C41 C42 C40 107.5(3) . . ? C41 C42 Co4 71.20(18) . . ? C40 C42 Co4 68.58(17) . . ? C41 C42 H42 126.3 . . ? C40 C42 H42 126.3 . . ? Co4 C42 H42 126.3 . . ? C41 C43 C44 107.3(3) . . ? C41 C43 Co4 70.25(17) . . ? C44 C43 Co4 68.04(17) . . ? C41 C43 H43 126.3 . . ? C44 C43 H43 126.3 . . ? Co4 C43 H43 126.3 . . ? C43 C44 C40 108.7(3) . . ? C43 C44 Co4 72.00(17) . . ? C40 C44 Co4 69.23(17) . . ? C43 C44 H44 125.7 . . ? C40 C44 H44 125.7 . . ? Co4 C44 H44 125.7 . . ? C51 C50 C54 108.5(3) . . ? C51 C50 Co5 70.67(16) . . ? C54 C50 Co5 69.61(17) . . ? C51 C50 H50 125.7 . . ? C54 C50 H50 125.7 . . ? Co5 C50 H50 125.7 . . ? C50 C51 C52 108.1(3) . . ? C50 C51 Co5 69.50(16) . . ? C52 C51 Co5 69.68(16) . . ? C50 C51 H51 125.9 . . ? C52 C51 H51 125.9 . . ? Co5 C51 H51 125.9 . . ? C51 C52 C53 107.3(3) . . ? C51 C52 Co5 70.41(16) . . ? C53 C52 Co5 69.02(17) . . ? C51 C52 H52 126.4 . . ? C53 C52 H52 126.4 . . ? Co5 C52 H52 126.4 . . ? C54 C53 C52 108.7(3) . . ? C54 C53 Co5 70.14(17) . . ? C52 C53 Co5 70.65(17) . . ? C54 C53 H53 125.7 . . ? C52 C53 H53 125.7 . . ? Co5 C53 H53 125.7 . . ? C53 C54 C50 107.3(3) . . ? C53 C54 Co5 69.57(18) . . ? C50 C54 Co5 70.24(17) . . ? C53 C54 H54 126.3 . . ? C50 C54 H54 126.3 . . ? Co5 C54 H54 126.3 . . ? _diffrn_measured_fraction_theta_max 0.996 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 0.657 _refine_diff_density_min -0.439 _refine_diff_density_rms 0.083 #===end data_x81396mcmpd6 _database_code_depnum_ccdc_archive 'CCDC 640211' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C22 H39 B9 Ru2' _chemical_formula_weight 602.96 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' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1)/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 17.2154(14) _cell_length_b 20.7396(17) _cell_length_c 15.0264(12) _cell_angle_alpha 90.00 _cell_angle_beta 109.026(3) _cell_angle_gamma 90.00 _cell_volume 5071.9(7) _cell_formula_units_Z 8 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 5523 _cell_measurement_theta_min 2.40 _cell_measurement_theta_max 27.07 _exptl_crystal_description plate _exptl_crystal_colour orange _exptl_crystal_size_max 0.32 _exptl_crystal_size_mid 0.22 _exptl_crystal_size_min 0.08 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.579 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2432 _exptl_absorpt_coefficient_mu 1.201 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.690 _exptl_absorpt_correction_T_max 0.825 _exptl_absorpt_process_details 'SADABS (Bruker, 2002)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 56146 _diffrn_reflns_av_R_equivalents 0.0574 _diffrn_reflns_av_sigmaI/netI 0.0536 _diffrn_reflns_limit_h_min -21 _diffrn_reflns_limit_h_max 22 _diffrn_reflns_limit_k_min -26 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_theta_min 2.33 _diffrn_reflns_theta_max 27.27 _reflns_number_total 11227 _reflns_number_gt 8563 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0288P)^2^+1.3831P] 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 11227 _refine_ls_number_parameters 673 _refine_ls_number_restraints 20 _refine_ls_R_factor_all 0.0542 _refine_ls_R_factor_gt 0.0328 _refine_ls_wR_factor_ref 0.0694 _refine_ls_wR_factor_gt 0.0625 _refine_ls_goodness_of_fit_ref 1.003 _refine_ls_restrained_S_all 1.003 _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 Ru4A Ru 0.791199(16) 0.727670(11) 0.774365(18) 0.01451(7) Uani 1 1 d . . . Ru5A Ru 0.579444(16) 0.644273(11) 0.691678(18) 0.01467(7) Uani 1 1 d . . . C1A C 0.6767(2) 0.70138(15) 0.6707(2) 0.0200(7) Uani 1 1 d . . . H1A H 0.667(2) 0.7175(15) 0.604(2) 0.024 Uiso 1 1 d . . . B2A B 0.6462(2) 0.74363(17) 0.7371(3) 0.0178(8) Uani 1 1 d D . . H2A H 0.6183(18) 0.7898(10) 0.711(2) 0.021 Uiso 1 1 d D . . B3A B 0.7201(2) 0.63623(17) 0.7032(3) 0.0164(8) Uani 1 1 d D . . H3A H 0.7392(18) 0.6083(13) 0.6543(18) 0.020 Uiso 1 1 d D . . B6A B 0.7065(2) 0.74445(17) 0.8594(3) 0.0208(8) Uani 0.75 1 d PD . . C6A C 0.7065(2) 0.74445(17) 0.8594(3) 0.0208(8) Uani 0.25 1 d P . . H6A H 0.7121(19) 0.7921(10) 0.893(2) 0.025 Uiso 1 1 d D . . B7A B 0.7857(2) 0.62580(16) 0.8218(3) 0.0209(8) Uani 0.75 1 d PD . . C7A C 0.7857(2) 0.62580(16) 0.8218(3) 0.0209(8) Uani 0.25 1 d P . . H7A H 0.8411(14) 0.5960(13) 0.828(2) 0.025 Uiso 1 1 d D . . B8A B 0.6893(2) 0.58893(16) 0.7838(2) 0.0167(8) Uiso 0.75 1 d PD . . C8A C 0.6893(2) 0.58893(16) 0.7838(2) 0.0167(8) Uiso 0.25 1 d P . . H8A H 0.6887(18) 0.5381(9) 0.769(2) 0.020 Uiso 1 1 d D . . B9A B 0.6095(2) 0.70597(17) 0.8217(3) 0.0220(9) Uani 0.75 1 d PD . . C9A C 0.6095(2) 0.70597(17) 0.8217(3) 0.0220(9) Uani 0.25 1 d P . . H9A H 0.5529(14) 0.7298(14) 0.828(2) 0.026 Uiso 1 1 d D . . B10A B 0.7837(2) 0.68511(17) 0.9063(3) 0.0175(8) Uani 1 1 d D . . H10A H 0.8363(15) 0.6960(14) 0.9711(16) 0.021 Uiso 1 1 d D . . B11A B 0.6266(2) 0.62144(17) 0.8432(3) 0.0190(8) Uani 1 1 d D . . H11A H 0.5831(16) 0.5899(13) 0.862(2) 0.023 Uiso 1 1 d D . . B12A B 0.6861(2) 0.67978(18) 0.9233(3) 0.0188(8) Uani 1 1 d D . . H12A H 0.6773(19) 0.6882(14) 0.9906(15) 0.023 Uiso 1 1 d D . . B13A B 0.7334(2) 0.60984(17) 0.9005(3) 0.0178(8) Uani 1 1 d D . . H13A H 0.7546(18) 0.5724(12) 0.9531(18) 0.021 Uiso 1 1 d D . . C40A C 0.8485(2) 0.82708(15) 0.7996(2) 0.0219(8) Uani 1 1 d . . . C41A C 0.9039(2) 0.77992(16) 0.8533(2) 0.0236(8) Uani 1 1 d . . . H41A H 0.9199 0.7817 0.9235 0.028 Uiso 1 1 calc R . . C42A C 0.9245(2) 0.72461(16) 0.8115(2) 0.0240(8) Uani 1 1 d . . . H42A H 0.9559 0.6890 0.8524 0.029 Uiso 1 1 calc R . . C43A C 0.8935(2) 0.71591(16) 0.7118(2) 0.0223(8) Uani 1 1 d . . . C44A C 0.8375(2) 0.76186(15) 0.6594(2) 0.0201(7) Uani 1 1 d . . . H44A H 0.8046 0.7513 0.5929 0.024 Uiso 1 1 calc R . . C45A C 0.8146(2) 0.81593(15) 0.7015(2) 0.0204(7) Uani 1 1 d . . . H45A H 0.7668 0.8426 0.6637 0.025 Uiso 1 1 calc R . . C46A C 0.9191(2) 0.65839(18) 0.6664(3) 0.0354(9) Uani 1 1 d . . . H46D H 0.8743 0.6465 0.6093 0.053 Uiso 1 1 calc R . . H46E H 0.9314 0.6220 0.7105 0.053 Uiso 1 1 calc R . . H46F H 0.9681 0.6693 0.6500 0.053 Uiso 1 1 calc R . . C47A C 0.8303(2) 0.88598(16) 0.8476(3) 0.0326(9) Uani 1 1 d . . . H47A H 0.8200 0.8716 0.9063 0.039 Uiso 1 1 calc R . . C48A C 0.9070(3) 0.92946(19) 0.8770(3) 0.0475(12) Uani 1 1 d . . . H48D H 0.9541 0.9050 0.9174 0.071 Uiso 1 1 calc R . . H48E H 0.8970 0.9669 0.9116 0.071 Uiso 1 1 calc R . . H48F H 0.9188 0.9441 0.8207 0.071 Uiso 1 1 calc R . . C49A C 0.7552(3) 0.92262(18) 0.7885(3) 0.0395(10) Uani 1 1 d . . . H49D H 0.7662 0.9418 0.7342 0.059 Uiso 1 1 calc R . . H49E H 0.7423 0.9568 0.8265 0.059 Uiso 1 1 calc R . . H49F H 0.7085 0.8930 0.7665 0.059 Uiso 1 1 calc R . . C50A C 0.5210(2) 0.63200(15) 0.5329(2) 0.0184(7) Uani 1 1 d . . . C51A C 0.4818(2) 0.68231(15) 0.5669(2) 0.0218(8) Uani 1 1 d . . . H51A H 0.4866 0.7276 0.5463 0.026 Uiso 1 1 calc R . . C52A C 0.4471(2) 0.67179(16) 0.6375(2) 0.0241(8) Uani 1 1 d . . . H52A H 0.4280 0.7097 0.6659 0.029 Uiso 1 1 calc R . . C53A C 0.4530(2) 0.61075(16) 0.6815(2) 0.0214(8) Uani 1 1 d . . . C54A C 0.49737(19) 0.56214(15) 0.6532(2) 0.0193(7) Uani 1 1 d . . . H54A H 0.5120 0.5218 0.6916 0.023 Uiso 1 1 calc R . . C55A C 0.5291(2) 0.57156(14) 0.5781(2) 0.0180(7) Uani 1 1 d . . . H55A H 0.5667 0.5385 0.5660 0.022 Uiso 1 1 calc R . . C56A C 0.4141(2) 0.59973(18) 0.7560(2) 0.0296(9) Uani 1 1 d . . . H56D H 0.3558 0.5893 0.7262 0.044 Uiso 1 1 calc R . . H56E H 0.4192 0.6388 0.7941 0.044 Uiso 1 1 calc R . . H56F H 0.4418 0.5639 0.7964 0.044 Uiso 1 1 calc R . . C57A C 0.5511(2) 0.64585(16) 0.4512(2) 0.0245(8) Uani 1 1 d . . . H57A H 0.5774 0.6894 0.4615 0.029 Uiso 1 1 calc R . . C58A C 0.6138(2) 0.59810(17) 0.4393(2) 0.0284(9) Uani 1 1 d . . . H58D H 0.6623 0.5981 0.4961 0.043 Uiso 1 1 calc R . . H58E H 0.6301 0.6105 0.3849 0.043 Uiso 1 1 calc R . . H58F H 0.5896 0.5548 0.4291 0.043 Uiso 1 1 calc R . . C59A C 0.4763(2) 0.64908(19) 0.3614(2) 0.0360(10) Uani 1 1 d . . . H59A H 0.4487 0.6071 0.3502 0.054 Uiso 1 1 calc R . . H59B H 0.4943 0.6602 0.3078 0.054 Uiso 1 1 calc R . . H59C H 0.4380 0.6820 0.3688 0.054 Uiso 1 1 calc R . . Ru4B Ru 0.251124(16) 0.633041(11) 0.005569(17) 0.01360(6) Uani 1 1 d . . . Ru5B Ru 0.129922(16) 0.621116(11) 0.181678(17) 0.01334(6) Uani 1 1 d . . . C1B C 0.1919(2) 0.57964(15) 0.0901(2) 0.0171(7) Uani 1 1 d . . . H1B H 0.1945(19) 0.5305(15) 0.090(2) 0.021 Uiso 1 1 d . . . B2B B 0.1200(2) 0.61743(17) 0.0209(3) 0.0154(8) Uani 1 1 d D . . H2B H 0.0733(15) 0.5892(13) -0.0287(18) 0.018 Uiso 1 1 d D . . B3B B 0.2613(2) 0.61683(17) 0.1650(2) 0.0148(8) Uani 1 1 d D . . H3B H 0.3104(15) 0.5885(13) 0.2094(18) 0.018 Uiso 1 1 d D . . B6B B 0.1375(2) 0.69385(17) -0.0219(3) 0.0207(8) Uani 0.75 1 d PD . . C6B C 0.1375(2) 0.69385(17) -0.0219(3) 0.0207(8) Uani 0.25 1 d P . . H6B H 0.1015(18) 0.7022(15) -0.0965(14) 0.025 Uiso 1 1 d D . . B7B B 0.2930(2) 0.69306(16) 0.1368(2) 0.0174(8) Uani 0.75 1 d PD . . C7B C 0.2930(2) 0.69306(16) 0.1368(2) 0.0174(8) Uani 0.25 1 d P . . H7B H 0.3610(11) 0.6986(14) 0.162(2) 0.021 Uiso 1 1 d D . . B8B B 0.2384(2) 0.68773(16) 0.2176(3) 0.0178(8) Uani 0.75 1 d PD . . C8B C 0.2384(2) 0.68773(16) 0.2176(3) 0.0178(8) Uani 0.25 1 d P . . H8B H 0.2728(17) 0.6900(14) 0.2942(13) 0.021 Uiso 1 1 d D . . B9B B 0.0825(2) 0.68804(17) 0.0580(3) 0.0198(8) Uani 0.75 1 d PD . . C9B C 0.0825(2) 0.68804(17) 0.0580(3) 0.0198(8) Uani 0.25 1 d P . . H9B H 0.0158(11) 0.6944(15) 0.030(2) 0.024 Uiso 1 1 d D . . B10B B 0.2316(3) 0.73456(17) 0.0352(3) 0.0203(9) Uani 1 1 d D . . H10B H 0.2598(18) 0.7690(12) -0.001(2) 0.024 Uiso 1 1 d D . . B11B B 0.1413(2) 0.72599(16) 0.1654(3) 0.0177(8) Uani 1 1 d D . . H11B H 0.1116(18) 0.7548(13) 0.2082(19) 0.021 Uiso 1 1 d D . . B12B B 0.1388(2) 0.75741(18) 0.0539(3) 0.0210(9) Uani 1 1 d D . . H12B H 0.1045(18) 0.8019(11) 0.027(2) 0.025 Uiso 1 1 d D . . B13B B 0.2313(3) 0.75723(17) 0.1481(3) 0.0216(9) Uani 1 1 d D . . H13B H 0.2599(18) 0.8017(11) 0.181(2) 0.026 Uiso 1 1 d D . . C40B C 0.3790(2) 0.60869(15) 0.0043(2) 0.0174(7) Uani 1 1 d . . . C41B C 0.3326(2) 0.55149(14) -0.0080(2) 0.0173(7) Uani 1 1 d . . . H41B H 0.3485 0.5175 0.0420 0.021 Uiso 1 1 calc R . . C42B C 0.2562(2) 0.54646(15) -0.0812(2) 0.0178(7) Uani 1 1 d . . . H42B H 0.2199 0.5090 -0.0805 0.021 Uiso 1 1 calc R . . C43B C 0.2231(2) 0.59738(16) -0.1436(2) 0.0202(7) Uani 1 1 d . . . C44B C 0.2678(2) 0.65614(15) -0.1279(2) 0.0205(7) Uani 1 1 d . . . H44B H 0.2414 0.6958 -0.1627 0.025 Uiso 1 1 calc R . . C45B C 0.3440(2) 0.66132(15) -0.0564(2) 0.0203(7) Uani 1 1 d . . . H45B H 0.3700 0.7048 -0.0412 0.024 Uiso 1 1 calc R . . C46B C 0.1430(2) 0.59155(17) -0.2214(2) 0.0292(9) Uani 1 1 d . . . H46A H 0.1141 0.6330 -0.2302 0.044 Uiso 1 1 calc R . . H46B H 0.1093 0.5584 -0.2053 0.044 Uiso 1 1 calc R . . H46C H 0.1531 0.5795 -0.2798 0.044 Uiso 1 1 calc R . . C47B C 0.4624(2) 0.61673(16) 0.0785(2) 0.0239(8) Uani 1 1 d . . . H47B H 0.4628 0.6592 0.1103 0.029 Uiso 1 1 calc R . . C48B C 0.4823(2) 0.56475(18) 0.1533(3) 0.0324(9) Uani 1 1 d . . . H48A H 0.4381 0.5622 0.1809 0.049 Uiso 1 1 calc R . . H48B H 0.5341 0.5753 0.2026 0.049 Uiso 1 1 calc R . . H48C H 0.4877 0.5232 0.1249 0.049 Uiso 1 1 calc R . . C49B C 0.5292(2) 0.6185(2) 0.0319(3) 0.0391(10) Uani 1 1 d . . . H49A H 0.5300 0.5774 0.0002 0.059 Uiso 1 1 calc R . . H49B H 0.5827 0.6258 0.0800 0.059 Uiso 1 1 calc R . . H49C H 0.5176 0.6536 -0.0143 0.059 Uiso 1 1 calc R . . C50B C 0.1522(2) 0.58452(14) 0.3306(2) 0.0164(7) Uani 1 1 d . . . C51B C 0.0936(2) 0.63525(15) 0.3071(2) 0.0200(7) Uani 1 1 d . . . H51B H 0.1068 0.6770 0.3421 0.024 Uiso 1 1 calc R . . C52B C 0.0231(2) 0.63115(15) 0.2268(2) 0.0209(8) Uani 1 1 d . . . H52B H -0.0125 0.6701 0.2067 0.025 Uiso 1 1 calc R . . C53B C 0.0069(2) 0.57623(15) 0.1673(2) 0.0207(8) Uani 1 1 d . . . C54B C 0.06695(19) 0.52748(14) 0.1886(2) 0.0168(7) Uani 1 1 d . . . H54B H 0.0642 0.4938 0.1401 0.020 Uiso 1 1 calc R . . C55B C 0.1389(2) 0.53163(14) 0.2684(2) 0.0166(7) Uani 1 1 d . . . H55B H 0.1849 0.5007 0.2744 0.020 Uiso 1 1 calc R . . C56B C -0.0690(2) 0.57154(17) 0.0830(3) 0.0303(9) Uani 1 1 d . . . H56A H -0.0664 0.5326 0.0472 0.045 Uiso 1 1 calc R . . H56B H -0.0730 0.6095 0.0430 0.045 Uiso 1 1 calc R . . H56C H -0.1174 0.5695 0.1036 0.045 Uiso 1 1 calc R . . C57B C 0.2240(2) 0.58819(15) 0.4201(2) 0.0229(8) Uani 1 1 d . . . H57B H 0.2371 0.6348 0.4342 0.027 Uiso 1 1 calc R . . C58B C 0.3011(2) 0.55556(19) 0.4160(2) 0.0326(9) Uani 1 1 d . . . H58A H 0.2916 0.5090 0.4077 0.049 Uiso 1 1 calc R . . H58B H 0.3461 0.5637 0.4747 0.049 Uiso 1 1 calc R . . H58C H 0.3158 0.5728 0.3628 0.049 Uiso 1 1 calc R . . C59B C 0.1985(3) 0.5604(2) 0.5005(3) 0.0430(11) Uani 1 1 d . . . H59D H 0.1502 0.5836 0.5046 0.065 Uiso 1 1 calc R . . H59E H 0.2438 0.5651 0.5598 0.065 Uiso 1 1 calc R . . H59F H 0.1850 0.5146 0.4885 0.065 Uiso 1 1 calc R . . 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 Ru4A 0.01240(14) 0.01600(12) 0.01292(13) 0.00042(10) 0.00110(11) -0.00089(10) Ru5A 0.01267(14) 0.01479(12) 0.01390(14) -0.00081(10) 0.00073(11) 0.00044(10) C1A 0.0145(18) 0.0221(17) 0.0195(19) 0.0028(14) 0.0004(15) -0.0076(14) B2A 0.015(2) 0.0149(17) 0.020(2) -0.0003(15) 0.0009(16) 0.0005(15) B3A 0.0113(19) 0.0202(18) 0.0159(19) -0.0020(14) 0.0022(16) -0.0025(15) B6A 0.018(2) 0.0179(17) 0.024(2) 0.0021(15) 0.0033(17) 0.0008(15) C6A 0.018(2) 0.0179(17) 0.024(2) 0.0021(15) 0.0033(17) 0.0008(15) B7A 0.021(2) 0.0184(17) 0.020(2) 0.0010(15) 0.0022(17) -0.0010(15) C7A 0.021(2) 0.0184(17) 0.020(2) 0.0010(15) 0.0022(17) -0.0010(15) B9A 0.023(2) 0.0182(18) 0.022(2) -0.0046(15) 0.0033(18) -0.0004(15) C9A 0.023(2) 0.0182(18) 0.022(2) -0.0046(15) 0.0033(18) -0.0004(15) B10A 0.017(2) 0.0186(18) 0.016(2) -0.0011(14) 0.0043(17) 0.0016(15) B11A 0.019(2) 0.0210(18) 0.016(2) -0.0007(15) 0.0037(17) -0.0031(16) B12A 0.016(2) 0.0260(19) 0.0120(19) -0.0052(15) 0.0010(16) -0.0066(16) B13A 0.020(2) 0.0160(17) 0.0129(19) 0.0028(14) -0.0006(16) -0.0012(15) C40A 0.025(2) 0.0190(16) 0.0244(19) -0.0017(14) 0.0120(16) -0.0102(14) C41A 0.020(2) 0.0318(19) 0.0168(18) 0.0013(14) 0.0027(15) -0.0098(15) C42A 0.0147(18) 0.0289(18) 0.025(2) 0.0054(15) 0.0011(15) -0.0043(15) C43A 0.0133(18) 0.0275(18) 0.029(2) -0.0005(15) 0.0104(16) -0.0047(14) C44A 0.0129(18) 0.0306(18) 0.0165(17) 0.0015(14) 0.0045(14) -0.0068(14) C45A 0.0189(19) 0.0219(16) 0.0206(19) 0.0079(14) 0.0067(15) -0.0024(14) C46A 0.028(2) 0.041(2) 0.042(2) -0.0042(18) 0.017(2) 0.0046(18) C47A 0.039(2) 0.0273(19) 0.037(2) -0.0098(16) 0.019(2) -0.0119(17) C48A 0.048(3) 0.038(2) 0.066(3) -0.021(2) 0.030(3) -0.019(2) C49A 0.048(3) 0.029(2) 0.052(3) -0.0013(19) 0.030(2) 0.0022(19) C50A 0.0132(18) 0.0239(16) 0.0138(17) -0.0017(13) -0.0017(14) -0.0030(14) C51A 0.0138(18) 0.0227(17) 0.0216(19) 0.0041(14) -0.0041(15) -0.0002(14) C52A 0.0089(18) 0.0287(18) 0.028(2) -0.0067(15) -0.0035(15) 0.0040(14) C53A 0.0120(18) 0.0306(18) 0.0177(18) -0.0044(14) -0.0005(15) -0.0032(14) C54A 0.0135(18) 0.0217(16) 0.0185(18) -0.0011(13) -0.0005(15) -0.0029(14) C55A 0.0140(18) 0.0201(16) 0.0166(18) -0.0055(13) 0.0004(14) -0.0047(13) C56A 0.018(2) 0.048(2) 0.024(2) -0.0024(17) 0.0082(17) -0.0013(17) C57A 0.025(2) 0.0286(18) 0.0151(18) 0.0007(14) -0.0009(16) -0.0108(15) C58A 0.028(2) 0.039(2) 0.0183(19) -0.0032(15) 0.0068(17) -0.0112(17) C59A 0.034(2) 0.049(2) 0.017(2) 0.0037(17) -0.0030(17) -0.0091(19) Ru4B 0.01455(14) 0.01484(12) 0.01086(13) 0.00047(9) 0.00338(11) -0.00098(10) Ru5B 0.01339(14) 0.01329(12) 0.01338(14) 0.00118(10) 0.00441(11) 0.00093(10) C1B 0.0181(18) 0.0160(15) 0.0214(18) -0.0005(13) 0.0120(15) 0.0010(13) B2B 0.0111(19) 0.0198(17) 0.0149(19) -0.0013(14) 0.0037(16) -0.0004(15) B3B 0.015(2) 0.0206(18) 0.0095(18) -0.0001(14) 0.0049(16) -0.0009(15) B6B 0.021(2) 0.0202(18) 0.019(2) 0.0028(15) 0.0052(17) 0.0026(15) C6B 0.021(2) 0.0202(18) 0.019(2) 0.0028(15) 0.0052(17) 0.0026(15) B7B 0.020(2) 0.0147(16) 0.0156(19) 0.0000(14) 0.0029(16) -0.0045(15) C7B 0.020(2) 0.0147(16) 0.0156(19) 0.0000(14) 0.0029(16) -0.0045(15) B8B 0.018(2) 0.0177(17) 0.0177(19) -0.0028(14) 0.0060(16) -0.0025(15) C8B 0.018(2) 0.0177(17) 0.0177(19) -0.0028(14) 0.0060(16) -0.0025(15) B9B 0.021(2) 0.0193(17) 0.017(2) 0.0058(14) 0.0047(17) 0.0016(15) C9B 0.021(2) 0.0193(17) 0.017(2) 0.0058(14) 0.0047(17) 0.0016(15) B10B 0.027(2) 0.0126(17) 0.020(2) 0.0022(15) 0.0063(18) 0.0014(16) B11B 0.022(2) 0.0125(16) 0.019(2) 0.0003(14) 0.0067(17) 0.0029(15) B12B 0.023(2) 0.0191(18) 0.022(2) 0.0032(15) 0.0087(18) 0.0056(16) B13B 0.025(2) 0.0173(18) 0.024(2) 0.0017(16) 0.0106(19) -0.0016(16) C40B 0.0160(18) 0.0234(16) 0.0150(17) -0.0022(13) 0.0079(14) 0.0012(14) C41B 0.0195(19) 0.0200(16) 0.0153(17) 0.0003(13) 0.0096(15) -0.0005(13) C42B 0.0185(19) 0.0198(16) 0.0179(18) -0.0033(13) 0.0099(15) -0.0019(13) C43B 0.022(2) 0.0270(17) 0.0135(17) -0.0032(13) 0.0091(15) -0.0005(15) C44B 0.028(2) 0.0226(17) 0.0134(17) 0.0027(13) 0.0112(16) 0.0014(15) C45B 0.024(2) 0.0227(17) 0.0182(18) -0.0005(13) 0.0130(16) -0.0008(14) C46B 0.030(2) 0.0319(19) 0.0200(19) -0.0018(15) 0.0003(17) -0.0014(16) C47B 0.020(2) 0.0297(18) 0.0232(19) -0.0058(15) 0.0089(16) -0.0017(15) C48B 0.022(2) 0.043(2) 0.027(2) 0.0022(17) 0.0017(17) 0.0015(17) C49B 0.020(2) 0.063(3) 0.034(2) -0.008(2) 0.0092(19) -0.0047(19) C50B 0.0216(19) 0.0156(15) 0.0145(17) 0.0013(12) 0.0095(15) -0.0038(13) C51B 0.028(2) 0.0166(16) 0.0209(18) 0.0027(13) 0.0162(16) 0.0011(14) C52B 0.0190(19) 0.0225(17) 0.027(2) 0.0089(14) 0.0158(16) 0.0033(14) C53B 0.0157(19) 0.0190(16) 0.028(2) 0.0066(14) 0.0075(16) -0.0010(13) C54B 0.0140(18) 0.0182(15) 0.0167(17) 0.0021(13) 0.0029(14) -0.0030(13) C55B 0.0180(18) 0.0141(15) 0.0183(18) 0.0044(12) 0.0068(15) 0.0003(13) C56B 0.0117(19) 0.0294(19) 0.043(2) 0.0085(17) 0.0003(17) -0.0003(15) C57B 0.033(2) 0.0170(16) 0.0161(18) 0.0020(13) 0.0044(16) -0.0023(15) C58B 0.025(2) 0.051(2) 0.018(2) 0.0061(17) 0.0006(17) -0.0062(18) C59B 0.049(3) 0.061(3) 0.020(2) 0.0074(19) 0.013(2) 0.019(2) _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 Ru4A C1A 2.146(3) . ? Ru4A C42A 2.178(3) . ? Ru4A C41A 2.201(3) . ? Ru4A B10A 2.212(4) . ? Ru4A C45A 2.236(3) . ? Ru4A C44A 2.240(3) . ? Ru4A B7A 2.241(3) . ? Ru4A C7A 2.241(3) . ? Ru4A C6A 2.258(4) . ? Ru4A B6A 2.258(4) . ? Ru4A C40A 2.263(3) . ? Ru4A C43A 2.264(3) . ? Ru5A C1A 2.156(3) . ? Ru5A C54A 2.168(3) . ? Ru5A B11A 2.205(4) . ? Ru5A C51A 2.215(3) . ? Ru5A C52A 2.229(3) . ? Ru5A C55A 2.230(3) . ? Ru5A C53A 2.243(3) . ? Ru5A B9A 2.250(4) . ? Ru5A C9A 2.250(4) . ? Ru5A C8A 2.259(4) . ? Ru5A B8A 2.259(4) . ? Ru5A C50A 2.282(3) . ? C1A B2A 1.543(5) . ? C1A B3A 1.544(5) . ? C1A H1A 1.02(3) . ? B2A C9A 1.775(5) . ? B2A B9A 1.775(5) . ? B2A C6A 1.791(5) . ? B2A B6A 1.791(5) . ? B2A H2A 1.086(17) . ? B3A C8A 1.768(5) . ? B3A B8A 1.768(5) . ? B3A C7A 1.784(5) . ? B3A B7A 1.784(5) . ? B3A H3A 1.068(17) . ? B6A B12A 1.750(5) . ? B6A C9A 1.769(5) . ? B6A B9A 1.769(5) . ? B6A B10A 1.780(5) . ? B6A H6A 1.102(17) . ? C6A B12A 1.750(5) . ? C6A C9A 1.769(5) . ? C6A B9A 1.769(5) . ? C6A B10A 1.780(5) . ? C6A H6A 1.102(17) . ? B7A B13A 1.736(6) . ? B7A C8A 1.746(5) . ? B7A B8A 1.746(5) . ? B7A B10A 1.777(5) . ? B7A H7A 1.114(17) . ? C7A B13A 1.736(6) . ? C7A C8A 1.746(5) . ? C7A B8A 1.746(5) . ? C7A B10A 1.777(5) . ? C7A H7A 1.114(17) . ? B8A B13A 1.724(5) . ? B8A B11A 1.745(5) . ? B8A H8A 1.076(17) . ? C8A B13A 1.724(5) . ? C8A B11A 1.745(5) . ? C8A H8A 1.076(17) . ? B9A B12A 1.747(5) . ? B9A B11A 1.790(5) . ? B9A H9A 1.126(17) . ? C9A B12A 1.747(5) . ? C9A B11A 1.790(5) . ? C9A H9A 1.126(17) . ? B10A B13A 1.773(5) . ? B10A B12A 1.783(6) . ? B10A H10A 1.115(17) . ? B11A B13A 1.774(5) . ? B11A B12A 1.777(5) . ? B11A H11A 1.103(17) . ? B12A B13A 1.751(5) . ? B12A H12A 1.084(17) . ? B13A H13A 1.082(17) . ? C40A C45A 1.416(5) . ? C40A C41A 1.420(5) . ? C40A C47A 1.502(5) . ? C41A C42A 1.407(5) . ? C41A H41A 1.0000 . ? C42A C43A 1.428(5) . ? C42A H42A 1.0000 . ? C43A C44A 1.401(4) . ? C43A C46A 1.509(5) . ? C44A C45A 1.405(4) . ? C44A H44A 1.0000 . ? C45A H45A 1.0000 . ? C46A H46D 0.9800 . ? C46A H46E 0.9800 . ? C46A H46F 0.9800 . ? C47A C49A 1.513(5) . ? C47A C48A 1.540(5) . ? C47A H47A 1.0000 . ? C48A H48D 0.9800 . ? C48A H48E 0.9800 . ? C48A H48F 0.9800 . ? C49A H49D 0.9800 . ? C49A H49E 0.9800 . ? C49A H49F 0.9800 . ? C50A C55A 1.411(4) . ? C50A C51A 1.424(5) . ? C50A C57A 1.509(5) . ? C51A C52A 1.394(5) . ? C51A H51A 1.0000 . ? C52A C53A 1.417(5) . ? C52A H52A 1.0000 . ? C53A C54A 1.412(4) . ? C53A C56A 1.497(5) . ? C54A C55A 1.419(4) . ? C54A H54A 1.0000 . ? C55A H55A 1.0000 . ? C56A H56D 0.9800 . ? C56A H56E 0.9800 . ? C56A H56F 0.9800 . ? C57A C58A 1.518(5) . ? C57A C59A 1.534(5) . ? C57A H57A 1.0000 . ? C58A H58D 0.9800 . ? C58A H58E 0.9800 . ? C58A H58F 0.9800 . ? C59A H59A 0.9800 . ? C59A H59B 0.9800 . ? C59A H59C 0.9800 . ? Ru4B C44B 2.171(3) . ? Ru4B C1B 2.174(3) . ? Ru4B C45B 2.177(3) . ? Ru4B B10B 2.200(3) . ? Ru4B C42B 2.238(3) . ? Ru4B C7B 2.243(3) . ? Ru4B B7B 2.243(3) . ? Ru4B C41B 2.248(3) . ? Ru4B C6B 2.249(4) . ? Ru4B B6B 2.249(4) . ? Ru4B C43B 2.258(3) . ? Ru4B C40B 2.265(3) . ? Ru5B C52B 2.167(3) . ? Ru5B C1B 2.174(3) . ? Ru5B C51B 2.190(3) . ? Ru5B B11B 2.204(3) . ? Ru5B B8B 2.243(4) . ? Ru5B C8B 2.243(4) . ? Ru5B C54B 2.243(3) . ? Ru5B C55B 2.244(3) . ? Ru5B B9B 2.249(3) . ? Ru5B C9B 2.249(3) . ? Ru5B C53B 2.258(3) . ? Ru5B C50B 2.275(3) . ? C1B B2B 1.546(5) . ? C1B B3B 1.553(5) . ? C1B H1B 1.02(3) . ? B2B C9B 1.763(5) . ? B2B B9B 1.763(5) . ? B2B C6B 1.773(5) . ? B2B B6B 1.773(5) . ? B2B H2B 1.074(17) . ? B3B C7B 1.768(5) . ? B3B B7B 1.768(5) . ? B3B C8B 1.774(5) . ? B3B B8B 1.774(5) . ? B3B H3B 1.066(17) . ? B6B B12B 1.738(5) . ? B6B C9B 1.759(5) . ? B6B B9B 1.759(5) . ? B6B B10B 1.779(5) . ? B6B H6B 1.104(17) . ? C6B B12B 1.738(5) . ? C6B C9B 1.759(5) . ? C6B B9B 1.759(5) . ? C6B B10B 1.779(5) . ? C6B H6B 1.104(17) . ? B7B B13B 1.745(5) . ? B7B C8B 1.766(5) . ? B7B B8B 1.766(5) . ? B7B B10B 1.771(5) . ? B7B H7B 1.111(17) . ? C7B B13B 1.745(5) . ? C7B C8B 1.766(5) . ? C7B B8B 1.766(5) . ? C7B B10B 1.771(5) . ? C7B H7B 1.111(17) . ? B8B B13B 1.761(5) . ? B8B B11B 1.784(5) . ? B8B H8B 1.111(17) . ? C8B B13B 1.761(5) . ? C8B B11B 1.784(5) . ? C8B H8B 1.111(17) . ? B9B B12B 1.747(5) . ? B9B B11B 1.785(5) . ? B9B H9B 1.094(17) . ? C9B B12B 1.747(5) . ? C9B B11B 1.785(5) . ? C9B H9B 1.094(17) . ? B10B B13B 1.762(5) . ? B10B B12B 1.775(6) . ? B10B H10B 1.098(17) . ? B11B B13B 1.776(6) . ? B11B B12B 1.786(5) . ? B11B H11B 1.117(17) . ? B12B B13B 1.752(6) . ? B12B H12B 1.101(17) . ? B13B H13B 1.085(17) . ? C40B C41B 1.409(4) . ? C40B C45B 1.424(4) . ? C40B C47B 1.512(5) . ? C41B C42B 1.417(4) . ? C41B H41B 1.0000 . ? C42B C43B 1.403(4) . ? C42B H42B 1.0000 . ? C43B C44B 1.419(4) . ? C43B C46B 1.495(5) . ? C44B C45B 1.403(5) . ? C44B H44B 1.0000 . ? C45B H45B 1.0000 . ? C46B H46A 0.9800 . ? C46B H46B 0.9800 . ? C46B H46C 0.9800 . ? C47B C48B 1.515(5) . ? C47B C49B 1.529(5) . ? C47B H47B 1.0000 . ? C48B H48A 0.9800 . ? C48B H48B 0.9800 . ? C48B H48C 0.9800 . ? C49B H49A 0.9800 . ? C49B H49B 0.9800 . ? C49B H49C 0.9800 . ? C50B C55B 1.411(4) . ? C50B C51B 1.420(4) . ? C50B C57B 1.503(4) . ? C51B C52B 1.407(5) . ? C51B H51B 1.0000 . ? C52B C53B 1.419(4) . ? C52B H52B 1.0000 . ? C53B C54B 1.406(4) . ? C53B C56B 1.497(5) . ? C54B C55B 1.418(4) . ? C54B H54B 1.0000 . ? C55B H55B 1.0000 . ? C56B H56A 0.9800 . ? C56B H56B 0.9800 . ? C56B H56C 0.9800 . ? C57B C58B 1.510(5) . ? C57B C59B 1.525(5) . ? C57B H57B 1.0000 . ? C58B H58A 0.9800 . ? C58B H58B 0.9800 . ? C58B H58C 0.9800 . ? C59B H59D 0.9800 . ? C59B H59E 0.9800 . ? C59B H59F 0.9800 . ? 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 C1A Ru4A C42A 145.07(13) . . ? C1A Ru4A C41A 162.88(12) . . ? C42A Ru4A C41A 37.48(12) . . ? C1A Ru4A B10A 103.93(14) . . ? C42A Ru4A B10A 97.08(14) . . ? C41A Ru4A B10A 90.72(13) . . ? C1A Ru4A C45A 97.02(12) . . ? C42A Ru4A C45A 78.83(12) . . ? C41A Ru4A C45A 65.97(12) . . ? B10A Ru4A C45A 146.93(13) . . ? C1A Ru4A C44A 89.67(12) . . ? C42A Ru4A C44A 66.24(12) . . ? C41A Ru4A C44A 77.69(12) . . ? B10A Ru4A C44A 163.09(13) . . ? C45A Ru4A C44A 36.59(11) . . ? C1A Ru4A B7A 82.37(13) . . ? C42A Ru4A B7A 92.35(13) . . ? C41A Ru4A B7A 114.45(13) . . ? B10A Ru4A B7A 47.03(13) . . ? C45A Ru4A B7A 163.78(14) . . ? C44A Ru4A B7A 127.29(13) . . ? C1A Ru4A C7A 82.37(13) . . ? C42A Ru4A C7A 92.35(13) . . ? C41A Ru4A C7A 114.45(13) . . ? B10A Ru4A C7A 47.03(13) . . ? C45A Ru4A C7A 163.78(14) . . ? C44A Ru4A C7A 127.29(13) . . ? C1A Ru4A C6A 80.79(13) . . ? C42A Ru4A C6A 132.89(13) . . ? C41A Ru4A C6A 103.77(13) . . ? B10A Ru4A C6A 46.92(13) . . ? C45A Ru4A C6A 113.82(12) . . ? C44A Ru4A C6A 147.71(12) . . ? B7A Ru4A C6A 82.16(14) . . ? C7A Ru4A C6A 82.16(14) . . ? C1A Ru4A B6A 80.79(13) . . ? C42A Ru4A B6A 132.89(13) . . ? C41A Ru4A B6A 103.77(13) . . ? B10A Ru4A B6A 46.92(13) . . ? C45A Ru4A B6A 113.82(12) . . ? C44A Ru4A B6A 147.71(12) . . ? B7A Ru4A B6A 82.16(14) . . ? C7A Ru4A B6A 82.16(14) . . ? C1A Ru4A C40A 126.86(12) . . ? C42A Ru4A C40A 67.59(12) . . ? C41A Ru4A C40A 37.06(12) . . ? B10A Ru4A C40A 111.27(13) . . ? C45A Ru4A C40A 36.69(12) . . ? C44A Ru4A C40A 66.16(12) . . ? B7A Ru4A C40A 150.06(13) . . ? C7A Ru4A C40A 150.06(13) . . ? C6A Ru4A C40A 95.23(13) . . ? B6A Ru4A C40A 95.23(13) . . ? C1A Ru4A C43A 109.03(13) . . ? C42A Ru4A C43A 37.44(12) . . ? C41A Ru4A C43A 66.93(12) . . ? B10A Ru4A C43A 127.58(13) . . ? C45A Ru4A C43A 66.17(12) . . ? C44A Ru4A C43A 36.25(11) . . ? B7A Ru4A C43A 98.59(13) . . ? C7A Ru4A C43A 98.59(13) . . ? C6A Ru4A C43A 170.18(13) . . ? B6A Ru4A C43A 170.18(13) . . ? C40A Ru4A C43A 79.18(12) . . ? C1A Ru5A C54A 149.59(13) . . ? C1A Ru5A B11A 103.10(14) . . ? C54A Ru5A B11A 95.45(13) . . ? C1A Ru5A C51A 95.27(13) . . ? C54A Ru5A C51A 78.79(12) . . ? B11A Ru5A C51A 150.78(14) . . ? C1A Ru5A C52A 123.77(13) . . ? C54A Ru5A C52A 66.68(12) . . ? B11A Ru5A C52A 114.87(14) . . ? C51A Ru5A C52A 36.56(12) . . ? C1A Ru5A C55A 112.71(12) . . ? C54A Ru5A C55A 37.62(12) . . ? B11A Ru5A C55A 124.43(12) . . ? C51A Ru5A C55A 66.10(12) . . ? C52A Ru5A C55A 78.34(12) . . ? C1A Ru5A C53A 160.59(12) . . ? C54A Ru5A C53A 37.28(12) . . ? B11A Ru5A C53A 91.50(13) . . ? C51A Ru5A C53A 66.48(12) . . ? C52A Ru5A C53A 36.94(12) . . ? C55A Ru5A C53A 67.17(12) . . ? C1A Ru5A B9A 81.08(14) . . ? C54A Ru5A B9A 128.57(13) . . ? B11A Ru5A B9A 47.36(13) . . ? C51A Ru5A B9A 115.37(13) . . ? C52A Ru5A B9A 95.14(13) . . ? C55A Ru5A B9A 166.17(13) . . ? C53A Ru5A B9A 100.29(13) . . ? C1A Ru5A C9A 81.08(14) . . ? C54A Ru5A C9A 128.57(13) . . ? B11A Ru5A C9A 47.36(13) . . ? C51A Ru5A C9A 115.37(13) . . ? C52A Ru5A C9A 95.14(13) . . ? C55A Ru5A C9A 166.17(13) . . ? C53A Ru5A C9A 100.29(13) . . ? C1A Ru5A C8A 80.42(13) . . ? C54A Ru5A C8A 96.12(12) . . ? B11A Ru5A C8A 46.01(14) . . ? C51A Ru5A C8A 162.19(13) . . ? C52A Ru5A C8A 154.91(13) . . ? C55A Ru5A C8A 99.43(12) . . ? C53A Ru5A C8A 118.97(12) . . ? B9A Ru5A C8A 81.24(13) . . ? C9A Ru5A C8A 81.24(13) . . ? C1A Ru5A B8A 80.42(13) . . ? C54A Ru5A B8A 96.12(12) . . ? B11A Ru5A B8A 46.01(14) . . ? C51A Ru5A B8A 162.19(13) . . ? C52A Ru5A B8A 154.91(13) . . ? C55A Ru5A B8A 99.43(12) . . ? C53A Ru5A B8A 118.97(12) . . ? B9A Ru5A B8A 81.24(13) . . ? C9A Ru5A B8A 81.24(13) . . ? C1A Ru5A C50A 90.43(12) . . ? C54A Ru5A C50A 66.84(12) . . ? B11A Ru5A C50A 160.79(12) . . ? C51A Ru5A C50A 36.90(12) . . ? C52A Ru5A C50A 66.22(12) . . ? C55A Ru5A C50A 36.42(11) . . ? C53A Ru5A C50A 78.85(12) . . ? B9A Ru5A C50A 150.42(12) . . ? C9A Ru5A C50A 150.42(12) . . ? C8A Ru5A C50A 125.44(12) . . ? B8A Ru5A C50A 125.44(12) . . ? B2A C1A B3A 121.6(3) . . ? B2A C1A Ru4A 79.16(19) . . ? B3A C1A Ru4A 75.97(19) . . ? B2A C1A Ru5A 76.91(19) . . ? B3A C1A Ru5A 77.99(19) . . ? Ru4A C1A Ru5A 127.36(16) . . ? B2A C1A H1A 118.1(18) . . ? B3A C1A H1A 120.3(18) . . ? Ru4A C1A H1A 116.6(18) . . ? Ru5A C1A H1A 116.1(18) . . ? C1A B2A C9A 119.3(3) . . ? C1A B2A B9A 119.3(3) . . ? C1A B2A C6A 117.6(3) . . ? C9A B2A C6A 59.5(2) . . ? B9A B2A C6A 59.5(2) . . ? C1A B2A B6A 117.6(3) . . ? C9A B2A B6A 59.5(2) . . ? B9A B2A B6A 59.5(2) . . ? C1A B2A Ru5A 63.34(17) . . ? C9A B2A Ru5A 64.36(16) . . ? B9A B2A Ru5A 64.36(16) . . ? C6A B2A Ru5A 111.8(2) . . ? B6A B2A Ru5A 111.8(2) . . ? C1A B2A Ru4A 61.61(17) . . ? C9A B2A Ru4A 111.1(2) . . ? B9A B2A Ru4A 111.1(2) . . ? C6A B2A Ru4A 63.34(17) . . ? B6A B2A Ru4A 63.34(17) . . ? Ru5A B2A Ru4A 108.69(14) . . ? C1A B2A H2A 118.3(17) . . ? C9A B2A H2A 115.2(17) . . ? B9A B2A H2A 115.2(17) . . ? C6A B2A H2A 113.6(16) . . ? B6A B2A H2A 113.6(16) . . ? Ru5A B2A H2A 123.5(17) . . ? Ru4A B2A H2A 120.8(17) . . ? C1A B3A C8A 118.7(3) . . ? C1A B3A B8A 118.7(3) . . ? C1A B3A C7A 120.4(3) . . ? C8A B3A C7A 58.9(2) . . ? B8A B3A C7A 58.9(2) . . ? C1A B3A B7A 120.4(3) . . ? C8A B3A B7A 58.9(2) . . ? B8A B3A B7A 58.9(2) . . ? C1A B3A Ru4A 63.81(17) . . ? C8A B3A Ru4A 111.7(2) . . ? B8A B3A Ru4A 111.7(2) . . ? C7A B3A Ru4A 64.67(16) . . ? B7A B3A Ru4A 64.67(16) . . ? C1A B3A Ru5A 62.55(18) . . ? C8A B3A Ru5A 64.08(17) . . ? B8A B3A Ru5A 64.08(17) . . ? C7A B3A Ru5A 112.3(2) . . ? B7A B3A Ru5A 112.3(2) . . ? Ru4A B3A Ru5A 110.37(15) . . ? C1A B3A H3A 118.8(16) . . ? C8A B3A H3A 113.5(16) . . ? B8A B3A H3A 113.5(16) . . ? C7A B3A H3A 112.7(17) . . ? B7A B3A H3A 112.7(17) . . ? Ru4A B3A H3A 121.7(17) . . ? Ru5A B3A H3A 121.5(17) . . ? B12A B6A C9A 59.5(2) . . ? B12A B6A B9A 59.5(2) . . ? B12A B6A B10A 60.7(2) . . ? C9A B6A B10A 108.7(2) . . ? B9A B6A B10A 108.7(2) . . ? B12A B6A B2A 113.8(3) . . ? C9A B6A B2A 59.8(2) . . ? B9A B6A B2A 59.8(2) . . ? B10A B6A B2A 120.5(3) . . ? B12A B6A Ru4A 118.3(2) . . ? C9A B6A Ru4A 117.8(2) . . ? B9A B6A Ru4A 117.8(2) . . ? B10A B6A Ru4A 65.20(17) . . ? B2A B6A Ru4A 71.50(18) . . ? B12A B6A H6A 115.8(17) . . ? C9A B6A H6A 119.0(17) . . ? B9A B6A H6A 119.0(17) . . ? B10A B6A H6A 119.7(17) . . ? B2A B6A H6A 114.7(17) . . ? Ru4A B6A H6A 115.2(17) . . ? B12A C6A C9A 59.5(2) . . ? B12A C6A B9A 59.5(2) . . ? B12A C6A B10A 60.7(2) . . ? C9A C6A B10A 108.7(2) . . ? B9A C6A B10A 108.7(2) . . ? B12A C6A B2A 113.8(3) . . ? C9A C6A B2A 59.8(2) . . ? B9A C6A B2A 59.8(2) . . ? B10A C6A B2A 120.5(3) . . ? B12A C6A Ru4A 118.3(2) . . ? C9A C6A Ru4A 117.8(2) . . ? B9A C6A Ru4A 117.8(2) . . ? B10A C6A Ru4A 65.20(17) . . ? B2A C6A Ru4A 71.50(18) . . ? B12A C6A H6A 115.8(17) . . ? C9A C6A H6A 119.0(17) . . ? B9A C6A H6A 119.0(17) . . ? B10A C6A H6A 119.7(17) . . ? B2A C6A H6A 114.7(17) . . ? Ru4A C6A H6A 115.2(17) . . ? B13A B7A C8A 59.4(2) . . ? B13A B7A B8A 59.4(2) . . ? B13A B7A B10A 60.6(2) . . ? C8A B7A B10A 107.4(3) . . ? B8A B7A B10A 107.4(3) . . ? B13A B7A B3A 113.8(3) . . ? C8A B7A B3A 60.1(2) . . ? B8A B7A B3A 60.1(2) . . ? B10A B7A B3A 118.4(3) . . ? B13A B7A Ru4A 118.8(2) . . ? C8A B7A Ru4A 116.3(2) . . ? B8A B7A Ru4A 116.3(2) . . ? B10A B7A Ru4A 65.63(16) . . ? B3A B7A Ru4A 69.33(16) . . ? B13A B7A H7A 117.3(17) . . ? C8A B7A H7A 118.8(16) . . ? B8A B7A H7A 118.8(16) . . ? B10A B7A H7A 122.7(17) . . ? B3A B7A H7A 113.3(16) . . ? Ru4A B7A H7A 115.1(17) . . ? B13A C7A C8A 59.4(2) . . ? B13A C7A B8A 59.4(2) . . ? B13A C7A B10A 60.6(2) . . ? C8A C7A B10A 107.4(3) . . ? B8A C7A B10A 107.4(3) . . ? B13A C7A B3A 113.8(3) . . ? C8A C7A B3A 60.1(2) . . ? B8A C7A B3A 60.1(2) . . ? B10A C7A B3A 118.4(3) . . ? B13A C7A Ru4A 118.8(2) . . ? C8A C7A Ru4A 116.3(2) . . ? B8A C7A Ru4A 116.3(2) . . ? B10A C7A Ru4A 65.63(16) . . ? B3A C7A Ru4A 69.33(16) . . ? B13A C7A H7A 117.3(17) . . ? C8A C7A H7A 118.8(16) . . ? B8A C7A H7A 118.8(16) . . ? B10A C7A H7A 122.7(17) . . ? B3A C7A H7A 113.3(16) . . ? Ru4A C7A H7A 115.1(17) . . ? B13A B8A B11A 61.5(2) . . ? B13A B8A C7A 60.0(2) . . ? B11A B8A C7A 110.1(3) . . ? B13A B8A B7A 60.0(2) . . ? B11A B8A B7A 110.1(3) . . ? B13A B8A B3A 115.2(3) . . ? B11A B8A B3A 120.6(3) . . ? C7A B8A B3A 61.0(2) . . ? B7A B8A B3A 61.0(2) . . ? B13A B8A Ru5A 119.9(2) . . ? B11A B8A Ru5A 65.38(17) . . ? C7A B8A Ru5A 119.6(2) . . ? B7A B8A Ru5A 119.6(2) . . ? B3A B8A Ru5A 71.16(17) . . ? B13A B8A H8A 115.1(16) . . ? B11A B8A H8A 121.0(17) . . ? C7A B8A H8A 116.1(17) . . ? B7A B8A H8A 116.1(17) . . ? B3A B8A H8A 113.0(16) . . ? Ru5A B8A H8A 115.0(16) . . ? B13A C8A B11A 61.5(2) . . ? B13A C8A C7A 60.0(2) . . ? B11A C8A C7A 110.1(3) . . ? B13A C8A B7A 60.0(2) . . ? B11A C8A B7A 110.1(3) . . ? B13A C8A B3A 115.2(3) . . ? B11A C8A B3A 120.6(3) . . ? C7A C8A B3A 61.0(2) . . ? B7A C8A B3A 61.0(2) . . ? B13A C8A Ru5A 119.9(2) . . ? B11A C8A Ru5A 65.38(17) . . ? C7A C8A Ru5A 119.6(2) . . ? B7A C8A Ru5A 119.6(2) . . ? B3A C8A Ru5A 71.16(17) . . ? B13A C8A H8A 115.1(16) . . ? B11A C8A H8A 121.0(17) . . ? C7A C8A H8A 116.1(17) . . ? B7A C8A H8A 116.1(17) . . ? B3A C8A H8A 113.0(16) . . ? Ru5A C8A H8A 115.0(16) . . ? B12A B9A C6A 59.7(2) . . ? B12A B9A B6A 59.7(2) . . ? B12A B9A B2A 114.7(3) . . ? C6A B9A B2A 60.7(2) . . ? B6A B9A B2A 60.7(2) . . ? B12A B9A B11A 60.3(2) . . ? C6A B9A B11A 107.5(3) . . ? B6A B9A B11A 107.5(3) . . ? B2A B9A B11A 119.0(3) . . ? B12A B9A Ru5A 118.4(2) . . ? C6A B9A Ru5A 117.4(2) . . ? B6A B9A Ru5A 117.4(2) . . ? B2A B9A Ru5A 70.32(17) . . ? B11A B9A Ru5A 65.00(16) . . ? B12A B9A H9A 119.2(17) . . ? C6A B9A H9A 121.9(16) . . ? B6A B9A H9A 121.9(16) . . ? B2A B9A H9A 113.1(16) . . ? B11A B9A H9A 120.6(16) . . ? Ru5A B9A H9A 111.5(17) . . ? B12A C9A C6A 59.7(2) . . ? B12A C9A B6A 59.7(2) . . ? B12A C9A B2A 114.7(3) . . ? C6A C9A B2A 60.7(2) . . ? B6A C9A B2A 60.7(2) . . ? B12A C9A B11A 60.3(2) . . ? C6A C9A B11A 107.5(3) . . ? B6A C9A B11A 107.5(3) . . ? B2A C9A B11A 119.0(3) . . ? B12A C9A Ru5A 118.4(2) . . ? C6A C9A Ru5A 117.4(2) . . ? B6A C9A Ru5A 117.4(2) . . ? B2A C9A Ru5A 70.32(17) . . ? B11A C9A Ru5A 65.00(16) . . ? B12A C9A H9A 119.2(17) . . ? C6A C9A H9A 121.9(16) . . ? B6A C9A H9A 121.9(16) . . ? B2A C9A H9A 113.1(16) . . ? B11A C9A H9A 120.6(16) . . ? Ru5A C9A H9A 111.5(17) . . ? B13A B10A C7A 58.6(2) . . ? B13A B10A B7A 58.6(2) . . ? B13A B10A B6A 107.4(3) . . ? C7A B10A B6A 112.4(3) . . ? B7A B10A B6A 112.4(3) . . ? B13A B10A C6A 107.4(3) . . ? C7A B10A C6A 112.4(3) . . ? B7A B10A C6A 112.4(3) . . ? B13A B10A B12A 59.0(2) . . ? C7A B10A B12A 107.4(3) . . ? B7A B10A B12A 107.4(3) . . ? B6A B10A B12A 58.8(2) . . ? C6A B10A B12A 58.8(2) . . ? B13A B10A Ru4A 118.5(2) . . ? C7A B10A Ru4A 67.34(17) . . ? B7A B10A Ru4A 67.34(17) . . ? B6A B10A Ru4A 67.88(17) . . ? C6A B10A Ru4A 67.88(17) . . ? B12A B10A Ru4A 119.1(2) . . ? B13A B10A H10A 117.8(16) . . ? C7A B10A H10A 124.4(16) . . ? B7A B10A H10A 124.4(16) . . ? B6A B10A H10A 119.6(16) . . ? C6A B10A H10A 119.6(16) . . ? B12A B10A H10A 115.0(16) . . ? Ru4A B10A H10A 115.7(16) . . ? C8A B11A B13A 58.7(2) . . ? B8A B11A B13A 58.7(2) . . ? C8A B11A B12A 107.1(3) . . ? B8A B11A B12A 107.1(3) . . ? B13A B11A B12A 59.1(2) . . ? C8A B11A B9A 112.3(3) . . ? B8A B11A B9A 112.3(3) . . ? B13A B11A B9A 107.7(3) . . ? B12A B11A B9A 58.7(2) . . ? C8A B11A C9A 112.3(3) . . ? B8A B11A C9A 112.3(3) . . ? B13A B11A C9A 107.7(3) . . ? B12A B11A C9A 58.7(2) . . ? C8A B11A Ru5A 68.61(17) . . ? B8A B11A Ru5A 68.61(17) . . ? B13A B11A Ru5A 120.3(2) . . ? B12A B11A Ru5A 119.3(2) . . ? B9A B11A Ru5A 67.64(17) . . ? C9A B11A Ru5A 67.64(17) . . ? C8A B11A H11A 119.4(16) . . ? B8A B11A H11A 119.4(16) . . ? B13A B11A H11A 118.6(16) . . ? B12A B11A H11A 121.2(16) . . ? B9A B11A H11A 122.9(16) . . ? C9A B11A H11A 122.9(16) . . ? Ru5A B11A H11A 110.2(16) . . ? C9A B12A B13A 110.7(3) . . ? B9A B12A B13A 110.7(3) . . ? C9A B12A C6A 60.8(2) . . ? B9A B12A C6A 60.8(2) . . ? B13A B12A C6A 109.8(3) . . ? C9A B12A B6A 60.8(2) . . ? B9A B12A B6A 60.8(2) . . ? B13A B12A B6A 109.8(3) . . ? C9A B12A B11A 61.0(2) . . ? B9A B12A B11A 61.0(2) . . ? B13A B12A B11A 60.4(2) . . ? C6A B12A B11A 109.0(3) . . ? B6A B12A B11A 109.0(3) . . ? C9A B12A B10A 109.5(3) . . ? B9A B12A B10A 109.5(3) . . ? B13A B12A B10A 60.2(2) . . ? C6A B12A B10A 60.5(2) . . ? B6A B12A B10A 60.5(2) . . ? B11A B12A B10A 107.9(3) . . ? C9A B12A H12A 118.0(17) . . ? B9A B12A H12A 118.0(17) . . ? B13A B12A H12A 122.0(16) . . ? C6A B12A H12A 120.2(16) . . ? B6A B12A H12A 120.2(16) . . ? B11A B12A H12A 121.1(17) . . ? B10A B12A H12A 123.2(17) . . ? C8A B13A B7A 60.6(2) . . ? B8A B13A B7A 60.6(2) . . ? C8A B13A C7A 60.6(2) . . ? B8A B13A C7A 60.6(2) . . ? C8A B13A B12A 109.2(3) . . ? B8A B13A B12A 109.2(3) . . ? B7A B13A B12A 110.7(3) . . ? C7A B13A B12A 110.7(3) . . ? C8A B13A B10A 108.5(3) . . ? B8A B13A B10A 108.5(3) . . ? B7A B13A B10A 60.8(2) . . ? C7A B13A B10A 60.8(2) . . ? B12A B13A B10A 60.8(2) . . ? C8A B13A B11A 59.8(2) . . ? B8A B13A B11A 59.8(2) . . ? B7A B13A B11A 109.2(3) . . ? C7A B13A B11A 109.2(3) . . ? B12A B13A B11A 60.5(2) . . ? B10A B13A B11A 108.5(3) . . ? C8A B13A H13A 119.6(16) . . ? B8A B13A H13A 119.6(16) . . ? B7A B13A H13A 120.5(17) . . ? C7A B13A H13A 120.5(17) . . ? B12A B13A H13A 121.2(17) . . ? B10A B13A H13A 123.5(17) . . ? B11A B13A H13A 120.0(17) . . ? C45A C40A C41A 116.8(3) . . ? C45A C40A C47A 123.6(3) . . ? C41A C40A C47A 119.6(3) . . ? C45A C40A Ru4A 70.61(17) . . ? C41A C40A Ru4A 69.09(18) . . ? C47A C40A Ru4A 132.4(2) . . ? C42A C41A C40A 121.9(3) . . ? C42A C41A Ru4A 70.38(19) . . ? C40A C41A Ru4A 73.85(19) . . ? C42A C41A H41A 118.5 . . ? C40A C41A H41A 118.5 . . ? Ru4A C41A H41A 118.5 . . ? C41A C42A C43A 120.6(3) . . ? C41A C42A Ru4A 72.14(19) . . ? C43A C42A Ru4A 74.55(19) . . ? C41A C42A H42A 119.5 . . ? C43A C42A H42A 119.5 . . ? Ru4A C42A H42A 119.5 . . ? C44A C43A C42A 117.1(3) . . ? C44A C43A C46A 122.2(3) . . ? C42A C43A C46A 120.7(3) . . ? C44A C43A Ru4A 70.92(19) . . ? C42A C43A Ru4A 68.01(19) . . ? C46A C43A Ru4A 130.8(2) . . ? C43A C44A C45A 122.2(3) . . ? C43A C44A Ru4A 72.83(19) . . ? C45A C44A Ru4A 71.57(18) . . ? C43A C44A H44A 118.3 . . ? C45A C44A H44A 118.3 . . ? Ru4A C44A H44A 118.3 . . ? C44A C45A C40A 121.2(3) . . ? C44A C45A Ru4A 71.85(18) . . ? C40A C45A Ru4A 72.70(18) . . ? C44A C45A H45A 119.0 . . ? C40A C45A H45A 119.0 . . ? Ru4A C45A H45A 119.0 . . ? C43A C46A H46D 109.5 . . ? C43A C46A H46E 109.5 . . ? H46D C46A H46E 109.5 . . ? C43A C46A H46F 109.5 . . ? H46D C46A H46F 109.5 . . ? H46E C46A H46F 109.5 . . ? C40A C47A C49A 113.5(3) . . ? C40A C47A C48A 108.7(3) . . ? C49A C47A C48A 111.3(3) . . ? C40A C47A H47A 107.7 . . ? C49A C47A H47A 107.7 . . ? C48A C47A H47A 107.7 . . ? C47A C48A H48D 109.5 . . ? C47A C48A H48E 109.5 . . ? H48D C48A H48E 109.5 . . ? C47A C48A H48F 109.5 . . ? H48D C48A H48F 109.5 . . ? H48E C48A H48F 109.5 . . ? C47A C49A H49D 109.5 . . ? C47A C49A H49E 109.5 . . ? H49D C49A H49E 109.5 . . ? C47A C49A H49F 109.5 . . ? H49D C49A H49F 109.5 . . ? H49E C49A H49F 109.5 . . ? C55A C50A C51A 117.5(3) . . ? C55A C50A C57A 123.7(3) . . ? C51A C50A C57A 118.8(3) . . ? C55A C50A Ru5A 69.80(17) . . ? C51A C50A Ru5A 69.00(18) . . ? C57A C50A Ru5A 132.7(2) . . ? C52A C51A C50A 121.9(3) . . ? C52A C51A Ru5A 72.27(19) . . ? C50A C51A Ru5A 74.10(18) . . ? C52A C51A H51A 118.7 . . ? C50A C51A H51A 118.7 . . ? Ru5A C51A H51A 118.7 . . ? C51A C52A C53A 120.8(3) . . ? C51A C52A Ru5A 71.17(19) . . ? C53A C52A Ru5A 72.07(19) . . ? C51A C52A H52A 119.0 . . ? C53A C52A H52A 119.0 . . ? Ru5A C52A H52A 119.0 . . ? C54A C53A C52A 117.4(3) . . ? C54A C53A C56A 122.3(3) . . ? C52A C53A C56A 120.3(3) . . ? C54A C53A Ru5A 68.47(18) . . ? C52A C53A Ru5A 71.00(19) . . ? C56A C53A Ru5A 131.1(2) . . ? C53A C54A C55A 121.9(3) . . ? C53A C54A Ru5A 74.24(18) . . ? C55A C54A Ru5A 73.57(17) . . ? C53A C54A H54A 118.9 . . ? C55A C54A H54A 118.9 . . ? Ru5A C54A H54A 118.9 . . ? C50A C55A C54A 120.1(3) . . ? C50A C55A Ru5A 73.78(17) . . ? C54A C55A Ru5A 68.81(17) . . ? C50A C55A H55A 119.4 . . ? C54A C55A H55A 119.4 . . ? Ru5A C55A H55A 119.4 . . ? C53A C56A H56D 109.5 . . ? C53A C56A H56E 109.5 . . ? H56D C56A H56E 109.5 . . ? C53A C56A H56F 109.5 . . ? H56D C56A H56F 109.5 . . ? H56E C56A H56F 109.5 . . ? C50A C57A C58A 114.7(3) . . ? C50A C57A C59A 108.1(3) . . ? C58A C57A C59A 110.5(3) . . ? C50A C57A H57A 107.7 . . ? C58A C57A H57A 107.7 . . ? C59A C57A H57A 107.7 . . ? C57A C58A H58D 109.5 . . ? C57A C58A H58E 109.5 . . ? H58D C58A H58E 109.5 . . ? C57A C58A H58F 109.5 . . ? H58D C58A H58F 109.5 . . ? H58E C58A H58F 109.5 . . ? C57A C59A H59A 109.5 . . ? C57A C59A H59B 109.5 . . ? H59A C59A H59B 109.5 . . ? C57A C59A H59C 109.5 . . ? H59A C59A H59C 109.5 . . ? H59B C59A H59C 109.5 . . ? C44B Ru4B C1B 151.79(12) . . ? C44B Ru4B C45B 37.65(12) . . ? C1B Ru4B C45B 159.59(12) . . ? C44B Ru4B B10B 92.89(13) . . ? C1B Ru4B B10B 103.76(13) . . ? C45B Ru4B B10B 90.60(14) . . ? C44B Ru4B C42B 66.20(11) . . ? C1B Ru4B C42B 92.68(12) . . ? C45B Ru4B C42B 78.06(12) . . ? B10B Ru4B C42B 157.40(13) . . ? C44B Ru4B C7B 126.05(12) . . ? C1B Ru4B C7B 81.17(12) . . ? C45B Ru4B C7B 98.98(13) . . ? B10B Ru4B C7B 46.98(13) . . ? C42B Ru4B C7B 153.54(12) . . ? C44B Ru4B B7B 126.05(12) . . ? C1B Ru4B B7B 81.17(12) . . ? C45B Ru4B B7B 98.98(13) . . ? B10B Ru4B B7B 46.98(13) . . ? C42B Ru4B B7B 153.54(12) . . ? C44B Ru4B C41B 78.94(12) . . ? C1B Ru4B C41B 95.44(11) . . ? C45B Ru4B C41B 66.25(11) . . ? B10B Ru4B C41B 151.53(13) . . ? C42B Ru4B C41B 36.82(11) . . ? C7B Ru4B C41B 117.76(12) . . ? B7B Ru4B C41B 117.76(12) . . ? C44B Ru4B C6B 94.35(13) . . ? C1B Ru4B C6B 81.22(13) . . ? C45B Ru4B C6B 119.11(13) . . ? B10B Ru4B C6B 47.13(14) . . ? C42B Ru4B C6B 122.67(13) . . ? C7B Ru4B C6B 82.03(14) . . ? B7B Ru4B C6B 82.03(14) . . ? C41B Ru4B C6B 159.37(12) . . ? C44B Ru4B B6B 94.35(13) . . ? C1B Ru4B B6B 81.22(13) . . ? C45B Ru4B B6B 119.11(13) . . ? B10B Ru4B B6B 47.13(14) . . ? C42B Ru4B B6B 122.67(13) . . ? C7B Ru4B B6B 82.03(14) . . ? B7B Ru4B B6B 82.03(14) . . ? C41B Ru4B B6B 159.37(12) . . ? C44B Ru4B C43B 37.32(11) . . ? C1B Ru4B C43B 115.11(12) . . ? C45B Ru4B C43B 67.20(12) . . ? B10B Ru4B C43B 121.12(13) . . ? C42B Ru4B C43B 36.38(11) . . ? C7B Ru4B C43B 163.31(12) . . ? B7B Ru4B C43B 163.31(12) . . ? C41B Ru4B C43B 66.51(12) . . ? C6B Ru4B C43B 96.32(13) . . ? B6B Ru4B C43B 96.32(13) . . ? C44B Ru4B C40B 67.65(12) . . ? C1B Ru4B C40B 122.26(12) . . ? C45B Ru4B C40B 37.33(11) . . ? B10B Ru4B C40B 115.33(13) . . ? C42B Ru4B C40B 66.01(11) . . ? C7B Ru4B C40B 95.52(13) . . ? B7B Ru4B C40B 95.52(13) . . ? C41B Ru4B C40B 36.38(11) . . ? C6B Ru4B C40B 155.91(12) . . ? B6B Ru4B C40B 155.91(12) . . ? C43B Ru4B C40B 79.18(12) . . ? C52B Ru5B C1B 151.32(13) . . ? C52B Ru5B C51B 37.66(12) . . ? C1B Ru5B C51B 159.08(12) . . ? C52B Ru5B B11B 93.15(13) . . ? C1B Ru5B B11B 103.93(13) . . ? C51B Ru5B B11B 91.36(13) . . ? C52B Ru5B B8B 126.16(13) . . ? C1B Ru5B B8B 81.63(13) . . ? C51B Ru5B B8B 99.17(13) . . ? B11B Ru5B B8B 47.30(14) . . ? C52B Ru5B C8B 126.16(13) . . ? C1B Ru5B C8B 81.63(13) . . ? C51B Ru5B C8B 99.17(13) . . ? B11B Ru5B C8B 47.30(14) . . ? C52B Ru5B C54B 66.20(12) . . ? C1B Ru5B C54B 91.78(12) . . ? C51B Ru5B C54B 78.35(12) . . ? B11B Ru5B C54B 157.09(13) . . ? B8B Ru5B C54B 154.06(12) . . ? C8B Ru5B C54B 154.06(12) . . ? C52B Ru5B C55B 78.61(12) . . ? C1B Ru5B C55B 94.89(12) . . ? C51B Ru5B C55B 66.17(11) . . ? B11B Ru5B C55B 152.70(13) . . ? B8B Ru5B C55B 118.39(12) . . ? C8B Ru5B C55B 118.39(12) . . ? C54B Ru5B C55B 36.84(11) . . ? C52B Ru5B B9B 94.76(13) . . ? C1B Ru5B B9B 80.91(13) . . ? C51B Ru5B B9B 119.99(13) . . ? B11B Ru5B B9B 47.24(13) . . ? B8B Ru5B B9B 82.44(13) . . ? C8B Ru5B B9B 82.44(13) . . ? C54B Ru5B B9B 121.46(12) . . ? C55B Ru5B B9B 158.12(12) . . ? C52B Ru5B C9B 94.76(13) . . ? C1B Ru5B C9B 80.91(13) . . ? C51B Ru5B C9B 119.99(13) . . ? B11B Ru5B C9B 47.24(13) . . ? B8B Ru5B C9B 82.44(13) . . ? C8B Ru5B C9B 82.44(13) . . ? C54B Ru5B C9B 121.46(12) . . ? C55B Ru5B C9B 158.12(12) . . ? C52B Ru5B C53B 37.34(12) . . ? C1B Ru5B C53B 114.48(12) . . ? C51B Ru5B C53B 67.40(12) . . ? B11B Ru5B C53B 120.70(13) . . ? B8B Ru5B C53B 163.38(12) . . ? C8B Ru5B C53B 163.38(12) . . ? C54B Ru5B C53B 36.41(11) . . ? C55B Ru5B C53B 66.39(11) . . ? B9B Ru5B C53B 95.66(13) . . ? C9B Ru5B C53B 95.66(13) . . ? C52B Ru5B C50B 67.17(12) . . ? C1B Ru5B C50B 122.05(12) . . ? C51B Ru5B C50B 37.04(11) . . ? B11B Ru5B C50B 116.46(12) . . ? B8B Ru5B C50B 96.24(12) . . ? C8B Ru5B C50B 96.24(12) . . ? C54B Ru5B C50B 66.07(11) . . ? C55B Ru5B C50B 36.39(10) . . ? B9B Ru5B C50B 156.71(12) . . ? C9B Ru5B C50B 156.71(12) . . ? C53B Ru5B C50B 78.97(12) . . ? B2B C1B B3B 119.6(3) . . ? B2B C1B Ru4B 76.89(19) . . ? B3B C1B Ru4B 76.88(18) . . ? B2B C1B Ru5B 77.01(19) . . ? B3B C1B Ru5B 76.48(19) . . ? Ru4B C1B Ru5B 126.07(14) . . ? B2B C1B H1B 121.9(18) . . ? B3B C1B H1B 118.5(18) . . ? Ru4B C1B H1B 118.2(17) . . ? Ru5B C1B H1B 115.7(17) . . ? C1B B2B C9B 120.2(3) . . ? C1B B2B B9B 120.2(3) . . ? C1B B2B C6B 120.3(3) . . ? C9B B2B C6B 59.7(2) . . ? B9B B2B C6B 59.7(2) . . ? C1B B2B B6B 120.3(3) . . ? C9B B2B B6B 59.7(2) . . ? B9B B2B B6B 59.7(2) . . ? C1B B2B Ru4B 63.57(17) . . ? C9B B2B Ru4B 112.1(2) . . ? B9B B2B Ru4B 112.1(2) . . ? C6B B2B Ru4B 64.00(17) . . ? B6B B2B Ru4B 64.00(17) . . ? C1B B2B Ru5B 63.48(17) . . ? C9B B2B Ru5B 64.05(16) . . ? B9B B2B Ru5B 64.05(16) . . ? C6B B2B Ru5B 112.1(2) . . ? B6B B2B Ru5B 112.1(2) . . ? Ru4B B2B Ru5B 109.95(14) . . ? C1B B2B H2B 116.4(16) . . ? C9B B2B H2B 113.8(16) . . ? B9B B2B H2B 113.8(16) . . ? C6B B2B H2B 114.4(16) . . ? B6B B2B H2B 114.4(16) . . ? Ru4B B2B H2B 122.0(16) . . ? Ru5B B2B H2B 120.9(16) . . ? C1B B3B C7B 119.7(3) . . ? C1B B3B B7B 119.7(3) . . ? C1B B3B C8B 120.2(3) . . ? C7B B3B C8B 59.8(2) . . ? B7B B3B C8B 59.8(2) . . ? C1B B3B B8B 120.2(3) . . ? C7B B3B B8B 59.8(2) . . ? B7B B3B B8B 59.8(2) . . ? C1B B3B Ru5B 63.69(17) . . ? C7B B3B Ru5B 111.9(2) . . ? B7B B3B Ru5B 111.9(2) . . ? C8B B3B Ru5B 63.91(16) . . ? B8B B3B Ru5B 63.91(16) . . ? C1B B3B Ru4B 63.41(17) . . ? C7B B3B Ru4B 63.76(16) . . ? B7B B3B Ru4B 63.76(16) . . ? C8B B3B Ru4B 112.3(2) . . ? B8B B3B Ru4B 112.3(2) . . ? Ru5B B3B Ru4B 110.17(15) . . ? C1B B3B H3B 116.4(16) . . ? C7B B3B H3B 113.6(16) . . ? B7B B3B H3B 113.6(16) . . ? C8B B3B H3B 115.1(16) . . ? B8B B3B H3B 115.1(16) . . ? Ru5B B3B H3B 123.1(16) . . ? Ru4B B3B H3B 119.6(16) . . ? B12B B6B C9B 59.9(2) . . ? B12B B6B B9B 59.9(2) . . ? B12B B6B B2B 114.1(3) . . ? C9B B6B B2B 59.9(2) . . ? B9B B6B B2B 59.9(2) . . ? B12B B6B B10B 60.6(2) . . ? C9B B6B B10B 108.2(3) . . ? B9B B6B B10B 108.2(3) . . ? B2B B6B B10B 119.0(3) . . ? B12B B6B Ru4B 118.7(2) . . ? C9B B6B Ru4B 117.8(2) . . ? B9B B6B Ru4B 117.8(2) . . ? B2B B6B Ru4B 70.90(17) . . ? B10B B6B Ru4B 64.99(17) . . ? B12B B6B H6B 115.5(16) . . ? C9B B6B H6B 117.0(17) . . ? B9B B6B H6B 117.0(17) . . ? B2B B6B H6B 113.7(16) . . ? B10B B6B H6B 122.5(17) . . ? Ru4B B6B H6B 116.2(17) . . ? B12B C6B C9B 59.9(2) . . ? B12B C6B B9B 59.9(2) . . ? B12B C6B B2B 114.1(3) . . ? C9B C6B B2B 59.9(2) . . ? B9B C6B B2B 59.9(2) . . ? B12B C6B B10B 60.6(2) . . ? C9B C6B B10B 108.2(3) . . ? B9B C6B B10B 108.2(3) . . ? B2B C6B B10B 119.0(3) . . ? B12B C6B Ru4B 118.7(2) . . ? C9B C6B Ru4B 117.8(2) . . ? B9B C6B Ru4B 117.8(2) . . ? B2B C6B Ru4B 70.90(17) . . ? B10B C6B Ru4B 64.99(17) . . ? B12B C6B H6B 115.5(16) . . ? C9B C6B H6B 117.0(17) . . ? B9B C6B H6B 117.0(17) . . ? B2B C6B H6B 113.7(16) . . ? B10B C6B H6B 122.5(17) . . ? Ru4B C6B H6B 116.2(17) . . ? B13B B7B C8B 60.2(2) . . ? B13B B7B B8B 60.2(2) . . ? B13B B7B B3B 114.4(3) . . ? C8B B7B B3B 60.3(2) . . ? B8B B7B B3B 60.3(2) . . ? B13B B7B B10B 60.1(2) . . ? C8B B7B B10B 108.8(3) . . ? B8B B7B B10B 108.8(3) . . ? B3B B7B B10B 119.8(3) . . ? B13B B7B Ru4B 118.5(2) . . ? C8B B7B Ru4B 118.6(2) . . ? B8B B7B Ru4B 118.6(2) . . ? B3B B7B Ru4B 71.24(16) . . ? B10B B7B Ru4B 65.24(16) . . ? B13B B7B H7B 119.7(16) . . ? C8B B7B H7B 120.9(16) . . ? B8B B7B H7B 120.9(16) . . ? B3B B7B H7B 112.6(16) . . ? B10B B7B H7B 120.4(16) . . ? Ru4B B7B H7B 110.8(16) . . ? B13B C7B C8B 60.2(2) . . ? B13B C7B B8B 60.2(2) . . ? B13B C7B B3B 114.4(3) . . ? C8B C7B B3B 60.3(2) . . ? B8B C7B B3B 60.3(2) . . ? B13B C7B B10B 60.1(2) . . ? C8B C7B B10B 108.8(3) . . ? B8B C7B B10B 108.8(3) . . ? B3B C7B B10B 119.8(3) . . ? B13B C7B Ru4B 118.5(2) . . ? C8B C7B Ru4B 118.6(2) . . ? B8B C7B Ru4B 118.6(2) . . ? B3B C7B Ru4B 71.24(16) . . ? B10B C7B Ru4B 65.24(16) . . ? B13B C7B H7B 119.7(16) . . ? C8B C7B H7B 120.9(16) . . ? B8B C7B H7B 120.9(16) . . ? B3B C7B H7B 112.6(16) . . ? B10B C7B H7B 120.4(16) . . ? Ru4B C7B H7B 110.8(16) . . ? B13B B8B C7B 59.3(2) . . ? B13B B8B B7B 59.3(2) . . ? B13B B8B B3B 113.3(3) . . ? C7B B8B B3B 59.9(2) . . ? B7B B8B B3B 59.9(2) . . ? B13B B8B B11B 60.1(2) . . ? C7B B8B B11B 107.6(3) . . ? B7B B8B B11B 107.6(3) . . ? B3B B8B B11B 119.0(3) . . ? B13B B8B Ru5B 118.0(2) . . ? C7B B8B Ru5B 117.5(2) . . ? B7B B8B Ru5B 117.5(2) . . ? B3B B8B Ru5B 70.80(17) . . ? B11B B8B Ru5B 65.23(16) . . ? B13B B8B H8B 119.3(16) . . ? C7B B8B H8B 119.1(17) . . ? B7B B8B H8B 119.1(17) . . ? B3B B8B H8B 112.1(16) . . ? B11B B8B H8B 122.9(16) . . ? Ru5B B8B H8B 113.4(16) . . ? B13B C8B C7B 59.3(2) . . ? B13B C8B B7B 59.3(2) . . ? B13B C8B B3B 113.3(3) . . ? C7B C8B B3B 59.9(2) . . ? B7B C8B B3B 59.9(2) . . ? B13B C8B B11B 60.1(2) . . ? C7B C8B B11B 107.6(3) . . ? B7B C8B B11B 107.6(3) . . ? B3B C8B B11B 119.0(3) . . ? B13B C8B Ru5B 118.0(2) . . ? C7B C8B Ru5B 117.5(2) . . ? B7B C8B Ru5B 117.5(2) . . ? B3B C8B Ru5B 70.80(17) . . ? B11B C8B Ru5B 65.23(16) . . ? B13B C8B H8B 119.3(16) . . ? C7B C8B H8B 119.1(17) . . ? B7B C8B H8B 119.1(17) . . ? B3B C8B H8B 112.1(16) . . ? B11B C8B H8B 122.9(16) . . ? Ru5B C8B H8B 113.4(16) . . ? B12B B9B C6B 59.4(2) . . ? B12B B9B B6B 59.4(2) . . ? B12B B9B B2B 114.1(3) . . ? C6B B9B B2B 60.4(2) . . ? B6B B9B B2B 60.4(2) . . ? B12B B9B B11B 60.7(2) . . ? C6B B9B B11B 108.3(3) . . ? B6B B9B B11B 108.3(3) . . ? B2B B9B B11B 119.6(3) . . ? B12B B9B Ru5B 118.7(2) . . ? C6B B9B Ru5B 118.4(2) . . ? B6B B9B Ru5B 118.4(2) . . ? B2B B9B Ru5B 71.15(17) . . ? B11B B9B Ru5B 65.05(16) . . ? B12B B9B H9B 114.3(16) . . ? C6B B9B H9B 117.4(17) . . ? B6B B9B H9B 117.4(17) . . ? B2B B9B H9B 115.1(17) . . ? B11B B9B H9B 120.7(17) . . ? Ru5B B9B H9B 116.4(17) . . ? B12B C9B C6B 59.4(2) . . ? B12B C9B B6B 59.4(2) . . ? B12B C9B B2B 114.1(3) . . ? C6B C9B B2B 60.4(2) . . ? B6B C9B B2B 60.4(2) . . ? B12B C9B B11B 60.7(2) . . ? C6B C9B B11B 108.3(3) . . ? B6B C9B B11B 108.3(3) . . ? B2B C9B B11B 119.6(3) . . ? B12B C9B Ru5B 118.7(2) . . ? C6B C9B Ru5B 118.4(2) . . ? B6B C9B Ru5B 118.4(2) . . ? B2B C9B Ru5B 71.15(17) . . ? B11B C9B Ru5B 65.05(16) . . ? B12B C9B H9B 114.3(16) . . ? C6B C9B H9B 117.4(17) . . ? B6B C9B H9B 117.4(17) . . ? B2B C9B H9B 115.1(17) . . ? B11B C9B H9B 120.7(17) . . ? Ru5B C9B H9B 116.4(17) . . ? B13B B10B C7B 59.2(2) . . ? B13B B10B B7B 59.2(2) . . ? B13B B10B B12B 59.4(2) . . ? C7B B10B B12B 107.9(3) . . ? B7B B10B B12B 107.9(3) . . ? B13B B10B C6B 107.6(3) . . ? C7B B10B C6B 112.2(2) . . ? B7B B10B C6B 112.2(2) . . ? B12B B10B C6B 58.5(2) . . ? B13B B10B B6B 107.6(3) . . ? C7B B10B B6B 112.2(2) . . ? B7B B10B B6B 112.2(2) . . ? B12B B10B B6B 58.5(2) . . ? B13B B10B Ru4B 119.9(2) . . ? C7B B10B Ru4B 67.78(16) . . ? B7B B10B Ru4B 67.78(16) . . ? B12B B10B Ru4B 119.5(2) . . ? C6B B10B Ru4B 67.88(16) . . ? B6B B10B Ru4B 67.88(16) . . ? B13B B10B H10B 116.0(16) . . ? C7B B10B H10B 120.3(17) . . ? B7B B10B H10B 120.3(17) . . ? B12B B10B H10B 117.9(17) . . ? C6B B10B H10B 123.4(17) . . ? B6B B10B H10B 123.4(17) . . ? Ru4B B10B H10B 113.8(16) . . ? B13B B11B C9B 107.0(3) . . ? B13B B11B B9B 107.0(3) . . ? B13B B11B B12B 58.9(2) . . ? C9B B11B B12B 58.6(2) . . ? B9B B11B B12B 58.6(2) . . ? B13B B11B C8B 59.3(2) . . ? C9B B11B C8B 112.0(2) . . ? B9B B11B C8B 112.0(2) . . ? B12B B11B C8B 107.9(3) . . ? B13B B11B B8B 59.3(2) . . ? C9B B11B B8B 112.0(2) . . ? B9B B11B B8B 112.0(2) . . ? B12B B11B B8B 107.9(3) . . ? B13B B11B Ru5B 119.3(2) . . ? C9B B11B Ru5B 67.70(16) . . ? B9B B11B Ru5B 67.70(16) . . ? B12B B11B Ru5B 119.2(2) . . ? C8B B11B Ru5B 67.47(15) . . ? B8B B11B Ru5B 67.47(15) . . ? B13B B11B H11B 118.3(16) . . ? C9B B11B H11B 121.7(16) . . ? B9B B11B H11B 121.7(16) . . ? B12B B11B H11B 118.0(16) . . ? C8B B11B H11B 121.6(16) . . ? B8B B11B H11B 121.6(16) . . ? Ru5B B11B H11B 113.0(16) . . ? C6B B12B C9B 60.6(2) . . ? B6B B12B C9B 60.6(2) . . ? C6B B12B B9B 60.6(2) . . ? B6B B12B B9B 60.6(2) . . ? C6B B12B B13B 110.0(3) . . ? B6B B12B B13B 110.0(3) . . ? C9B B12B B13B 109.8(3) . . ? B9B B12B B13B 109.8(3) . . ? C6B B12B B10B 60.9(2) . . ? B6B B12B B10B 60.9(2) . . ? C9B B12B B10B 108.9(3) . . ? B9B B12B B10B 108.9(3) . . ? B13B B12B B10B 59.9(2) . . ? C6B B12B B11B 109.2(3) . . ? B6B B12B B11B 109.2(3) . . ? C9B B12B B11B 60.7(2) . . ? B9B B12B B11B 60.7(2) . . ? B13B B12B B11B 60.2(2) . . ? B10B B12B B11B 107.7(3) . . ? C6B B12B H12B 120.1(17) . . ? B6B B12B H12B 120.1(17) . . ? C9B B12B H12B 117.9(17) . . ? B9B B12B H12B 117.9(17) . . ? B13B B12B H12B 122.6(17) . . ? B10B B12B H12B 124.5(17) . . ? B11B B12B H12B 120.1(17) . . ? C7B B13B B12B 110.2(3) . . ? B7B B13B B12B 110.2(3) . . ? C7B B13B B10B 60.7(2) . . ? B7B B13B B10B 60.7(2) . . ? B12B B13B B10B 60.7(2) . . ? C7B B13B B8B 60.5(2) . . ? B7B B13B B8B 60.5(2) . . ? B12B B13B B8B 110.5(3) . . ? B10B B13B B8B 109.4(3) . . ? C7B B13B C8B 60.5(2) . . ? B7B B13B C8B 60.5(2) . . ? B12B B13B C8B 110.5(3) . . ? B10B B13B C8B 109.4(3) . . ? C7B B13B B11B 108.9(3) . . ? B7B B13B B11B 108.9(3) . . ? B12B B13B B11B 60.8(2) . . ? B10B B13B B11B 108.7(3) . . ? B8B B13B B11B 60.6(2) . . ? C8B B13B B11B 60.6(2) . . ? C7B B13B H13B 119.4(18) . . ? B7B B13B H13B 119.4(18) . . ? B12B B13B H13B 121.5(17) . . ? B10B B13B H13B 121.3(17) . . ? B8B B13B H13B 119.6(17) . . ? C8B B13B H13B 119.6(17) . . ? B11B B13B H13B 122.2(17) . . ? C41B C40B C45B 117.3(3) . . ? C41B C40B C47B 123.4(3) . . ? C45B C40B C47B 119.3(3) . . ? C41B C40B Ru4B 71.17(18) . . ? C45B C40B Ru4B 68.01(18) . . ? C47B C40B Ru4B 131.4(2) . . ? C40B C41B C42B 120.5(3) . . ? C40B C41B Ru4B 72.45(18) . . ? C42B C41B Ru4B 71.20(18) . . ? C40B C41B H41B 119.3 . . ? C42B C41B H41B 119.3 . . ? Ru4B C41B H41B 119.3 . . ? C43B C42B C41B 122.3(3) . . ? C43B C42B Ru4B 72.59(18) . . ? C41B C42B Ru4B 71.98(17) . . ? C43B C42B H42B 118.3 . . ? C41B C42B H42B 118.3 . . ? Ru4B C42B H42B 118.3 . . ? C42B C43B C44B 117.1(3) . . ? C42B C43B C46B 122.1(3) . . ? C44B C43B C46B 120.7(3) . . ? C42B C43B Ru4B 71.04(18) . . ? C44B C43B Ru4B 68.02(18) . . ? C46B C43B Ru4B 130.3(2) . . ? C45B C44B C43B 120.9(3) . . ? C45B C44B Ru4B 71.43(18) . . ? C43B C44B Ru4B 74.67(18) . . ? C45B C44B H44B 119.3 . . ? C43B C44B H44B 119.3 . . ? Ru4B C44B H44B 119.3 . . ? C44B C45B C40B 121.8(3) . . ? C44B C45B Ru4B 70.92(19) . . ? C40B C45B Ru4B 74.65(18) . . ? C44B C45B H45B 118.8 . . ? C40B C45B H45B 118.8 . . ? Ru4B C45B H45B 118.8 . . ? C43B C46B H46A 109.5 . . ? C43B C46B H46B 109.5 . . ? H46A C46B H46B 109.5 . . ? C43B C46B H46C 109.5 . . ? H46A C46B H46C 109.5 . . ? H46B C46B H46C 109.5 . . ? C40B C47B C48B 113.6(3) . . ? C40B C47B C49B 109.9(3) . . ? C48B C47B C49B 109.6(3) . . ? C40B C47B H47B 107.9 . . ? C48B C47B H47B 107.9 . . ? C49B C47B H47B 107.9 . . ? C47B C48B H48A 109.5 . . ? C47B C48B H48B 109.5 . . ? H48A C48B H48B 109.5 . . ? C47B C48B H48C 109.5 . . ? H48A C48B H48C 109.5 . . ? H48B C48B H48C 109.5 . . ? C47B C49B H49A 109.5 . . ? C47B C49B H49B 109.5 . . ? H49A C49B H49B 109.5 . . ? C47B C49B H49C 109.5 . . ? H49A C49B H49C 109.5 . . ? H49B C49B H49C 109.5 . . ? C55B C50B C51B 117.5(3) . . ? C55B C50B C57B 122.8(3) . . ? C51B C50B C57B 119.7(3) . . ? C55B C50B Ru5B 70.62(17) . . ? C51B C50B Ru5B 68.24(17) . . ? C57B C50B Ru5B 133.6(2) . . ? C52B C51B C50B 120.8(3) . . ? C52B C51B Ru5B 70.27(19) . . ? C50B C51B Ru5B 74.71(18) . . ? C52B C51B H51B 119.2 . . ? C50B C51B H51B 119.2 . . ? Ru5B C51B H51B 119.2 . . ? C51B C52B C53B 121.8(3) . . ? C51B C52B Ru5B 72.07(19) . . ? C53B C52B Ru5B 74.82(19) . . ? C51B C52B H52B 118.9 . . ? C53B C52B H52B 118.9 . . ? Ru5B C52B H52B 118.9 . . ? C54B C53B C52B 117.0(3) . . ? C54B C53B C56B 121.4(3) . . ? C52B C53B C56B 121.6(3) . . ? C54B C53B Ru5B 71.22(18) . . ? C52B C53B Ru5B 67.85(18) . . ? C56B C53B Ru5B 129.9(2) . . ? C53B C54B C55B 121.6(3) . . ? C53B C54B Ru5B 72.37(18) . . ? C55B C54B Ru5B 71.61(17) . . ? C53B C54B H54B 118.7 . . ? C55B C54B H54B 118.7 . . ? Ru5B C54B H54B 118.7 . . ? C50B C55B C54B 121.1(3) . . ? C50B C55B Ru5B 73.00(17) . . ? C54B C55B Ru5B 71.55(17) . . ? C50B C55B H55B 119.1 . . ? C54B C55B H55B 119.1 . . ? Ru5B C55B H55B 119.1 . . ? C53B C56B H56A 109.5 . . ? C53B C56B H56B 109.5 . . ? H56A C56B H56B 109.5 . . ? C53B C56B H56C 109.5 . . ? H56A C56B H56C 109.5 . . ? H56B C56B H56C 109.5 . . ? C50B C57B C58B 114.7(3) . . ? C50B C57B C59B 108.9(3) . . ? C58B C57B C59B 110.3(3) . . ? C50B C57B H57B 107.5 . . ? C58B C57B H57B 107.5 . . ? C59B C57B H57B 107.5 . . ? C57B C58B H58A 109.5 . . ? C57B C58B H58B 109.5 . . ? H58A C58B H58B 109.5 . . ? C57B C58B H58C 109.5 . . ? H58A C58B H58C 109.5 . . ? H58B C58B H58C 109.5 . . ? C57B C59B H59D 109.5 . . ? C57B C59B H59E 109.5 . . ? H59D C59B H59E 109.5 . . ? C57B C59B H59F 109.5 . . ? H59D C59B H59F 109.5 . . ? H59E C59B H59F 109.5 . . ? _diffrn_measured_fraction_theta_max 0.987 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 0.519 _refine_diff_density_min -0.614 _refine_diff_density_rms 0.109 #===end data_x81170cmpd7 _database_code_depnum_ccdc_archive 'CCDC 640212' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C12 H20 B8 Co2' _chemical_formula_sum 'C12 H20 B8 Co2' _chemical_formula_weight 368.62 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' Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1)/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 6.7132(6) _cell_length_b 12.1272(10) _cell_length_c 18.2031(15) _cell_angle_alpha 90.00 _cell_angle_beta 90.153(4) _cell_angle_gamma 90.00 _cell_volume 1482.0(2) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 9969 _cell_measurement_theta_min 2.80 _cell_measurement_theta_max 37.05 _exptl_crystal_description plate _exptl_crystal_colour red _exptl_crystal_size_max 0.42 _exptl_crystal_size_mid 0.38 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.652 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 744 _exptl_absorpt_coefficient_mu 2.220 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.617 _exptl_absorpt_correction_T_max 0.801 _exptl_absorpt_process_details 'SADABS (Bruker, 2002)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 52192 _diffrn_reflns_av_R_equivalents 0.0295 _diffrn_reflns_av_sigmaI/netI 0.0271 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -30 _diffrn_reflns_limit_l_max 27 _diffrn_reflns_theta_min 2.24 _diffrn_reflns_theta_max 37.67 _reflns_number_total 7369 _reflns_number_gt 6191 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0307P)^2^+0.3839P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 7369 _refine_ls_number_parameters 199 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0356 _refine_ls_R_factor_gt 0.0247 _refine_ls_wR_factor_ref 0.0637 _refine_ls_wR_factor_gt 0.0599 _refine_ls_goodness_of_fit_ref 1.076 _refine_ls_restrained_S_all 1.076 _refine_ls_shift/su_max 0.001 _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 Co3 Co 0.268951(18) 0.102399(10) 0.124659(6) 0.00740(3) Uani 1 1 d . . . C1 C 0.37974(14) 0.06150(7) 0.22430(5) 0.00896(14) Uani 1 1 d . . . H1 H 0.5115 0.1162 0.2344 0.011 Uiso 1 1 calc R . . C2 C 0.15361(14) 0.10765(7) 0.22681(5) 0.00905(14) Uani 1 1 d . . . H2 H 0.1203 0.1964 0.2387 0.011 Uiso 1 1 calc R . . B4 B 0.40575(16) -0.04001(8) 0.15964(6) 0.00949(16) Uani 1 1 d . . . H4 H 0.5445 -0.0578 0.1277 0.011 Uiso 1 1 calc R . . B5 B 0.39456(16) -0.07046(8) 0.25644(6) 0.00989(16) Uani 1 1 d . . . H5 H 0.5268 -0.1071 0.2851 0.012 Uiso 1 1 calc R . . Co6 Co 0.244035(19) 0.039579(10) 0.322214(7) 0.00865(3) Uani 1 1 d . . . B7 B 0.00362(16) 0.04212(8) 0.16430(6) 0.01014(17) Uani 1 1 d . . . H7 H -0.1278 0.0795 0.1356 0.012 Uiso 1 1 calc R . . B8 B 0.16073(16) -0.06002(8) 0.12135(6) 0.01028(17) Uani 1 1 d . . . H8 H 0.1338 -0.0929 0.0647 0.012 Uiso 1 1 calc R . . B9 B 0.24944(16) -0.14840(8) 0.19269(6) 0.01023(17) Uani 1 1 d . . . H9 H 0.2843 -0.2370 0.1810 0.012 Uiso 1 1 calc R . . B10 B 0.14275(16) -0.10958(8) 0.27829(6) 0.01051(17) Uani 1 1 d . . . H10 H 0.1049 -0.1736 0.3203 0.013 Uiso 1 1 calc R . . B11 B -0.00773(16) 0.01155(8) 0.26100(6) 0.01038(17) Uani 1 1 d . . . H11 H -0.1466 0.0300 0.2927 0.012 Uiso 1 1 calc R . . B12 B 0.00108(16) -0.09753(8) 0.19563(6) 0.01102(17) Uani 1 1 d . . . H12 H -0.1313 -0.1518 0.1859 0.013 Uiso 1 1 calc R . . C31 C 0.27723(15) 0.26981(8) 0.10017(5) 0.01240(16) Uani 1 1 d . . . H31 H 0.2415 0.3287 0.1319 0.015 Uiso 1 1 calc R . . C32 C 0.14730(15) 0.21326(8) 0.05154(5) 0.01285(16) Uani 1 1 d . . . H32 H 0.0092 0.2276 0.0451 0.015 Uiso 1 1 calc R . . C33 C 0.25982(15) 0.13122(8) 0.01403(5) 0.01320(16) Uani 1 1 d . . . H33 H 0.2099 0.0809 -0.0215 0.016 Uiso 1 1 calc R . . C34 C 0.46088(15) 0.13800(8) 0.03938(5) 0.01319(16) Uani 1 1 d . . . H34 H 0.5689 0.0936 0.0232 0.016 Uiso 1 1 calc R . . C35 C 0.47075(15) 0.22283(8) 0.09302(5) 0.01257(16) Uani 1 1 d . . . H35 H 0.5863 0.2445 0.1195 0.015 Uiso 1 1 calc R . . C61 C 0.13060(16) 0.14391(8) 0.40166(5) 0.01394(17) Uani 1 1 d . . . H61 H 0.0207 0.1926 0.3962 0.017 Uiso 1 1 calc R . . C62 C 0.12087(19) 0.03157(9) 0.42362(6) 0.0181(2) Uani 1 1 d . . . H62 H 0.0031 -0.0083 0.4350 0.022 Uiso 1 1 calc R . . C63 C 0.31863(19) -0.01053(9) 0.42558(5) 0.0202(2) Uani 1 1 d . . . H63 H 0.3562 -0.0834 0.4388 0.024 Uiso 1 1 calc R . . C64 C 0.45035(17) 0.07545(9) 0.40422(6) 0.01765(19) Uani 1 1 d . . . H64 H 0.5912 0.0703 0.4006 0.021 Uiso 1 1 calc R . . C65 C 0.33356(16) 0.17033(8) 0.38940(5) 0.01414(17) Uani 1 1 d . . . H65 H 0.3830 0.2399 0.3739 0.017 Uiso 1 1 calc R . . 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 Co3 0.00837(6) 0.00729(5) 0.00653(6) 0.00047(3) -0.00037(4) -0.00044(4) C1 0.0096(4) 0.0094(3) 0.0079(4) 0.0004(3) -0.0005(3) -0.0005(3) C2 0.0102(4) 0.0085(3) 0.0085(4) -0.0001(3) -0.0005(3) 0.0001(3) B4 0.0091(4) 0.0096(4) 0.0097(4) -0.0001(3) -0.0001(3) 0.0005(3) B5 0.0106(4) 0.0098(4) 0.0093(4) 0.0012(3) -0.0006(3) 0.0003(3) Co6 0.01140(6) 0.00826(6) 0.00629(6) -0.00002(4) 0.00013(4) 0.00006(4) B7 0.0088(4) 0.0101(4) 0.0115(4) 0.0004(3) -0.0010(3) 0.0002(3) B8 0.0106(4) 0.0096(4) 0.0107(4) -0.0011(3) -0.0009(3) -0.0005(3) B9 0.0107(4) 0.0084(4) 0.0116(4) -0.0001(3) 0.0003(3) 0.0000(3) B10 0.0112(4) 0.0091(4) 0.0113(4) 0.0006(3) 0.0013(3) -0.0007(3) B11 0.0101(4) 0.0101(4) 0.0109(4) 0.0005(3) 0.0019(3) 0.0000(3) B12 0.0102(4) 0.0097(4) 0.0132(4) -0.0007(3) 0.0002(3) -0.0013(3) C31 0.0162(4) 0.0089(4) 0.0121(4) 0.0014(3) 0.0011(3) -0.0003(3) C32 0.0137(4) 0.0133(4) 0.0116(4) 0.0037(3) -0.0015(3) 0.0005(3) C33 0.0178(4) 0.0136(4) 0.0082(4) 0.0018(3) -0.0003(3) -0.0011(3) C34 0.0146(4) 0.0129(4) 0.0120(4) 0.0025(3) 0.0035(3) 0.0001(3) C35 0.0128(4) 0.0114(4) 0.0135(4) 0.0032(3) -0.0002(3) -0.0028(3) C61 0.0183(4) 0.0139(4) 0.0096(4) -0.0027(3) 0.0019(3) 0.0013(3) C62 0.0290(6) 0.0167(4) 0.0086(4) -0.0008(3) 0.0048(4) -0.0051(4) C63 0.0376(6) 0.0139(4) 0.0089(4) 0.0000(3) -0.0037(4) 0.0059(4) C64 0.0196(5) 0.0221(5) 0.0113(4) -0.0044(3) -0.0055(4) 0.0046(4) C65 0.0184(4) 0.0137(4) 0.0103(4) -0.0027(3) -0.0015(3) -0.0016(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 Co3 C2 2.0171(9) . ? Co3 C1 2.0204(9) . ? Co3 C33 2.0446(9) . ? Co3 B4 2.0563(10) . ? Co3 B7 2.0578(11) . ? Co3 C32 2.0592(9) . ? Co3 C34 2.0657(10) . ? Co3 C35 2.0746(10) . ? Co3 C31 2.0794(9) . ? Co3 B8 2.1002(10) . ? C1 C2 1.6187(13) . ? C1 B5 1.7067(13) . ? C1 B4 1.7125(13) . ? C1 Co6 2.0213(9) . ? C1 H1 1.1200 . ? C2 B11 1.7095(14) . ? C2 B7 1.7129(13) . ? C2 Co6 2.0151(9) . ? C2 H2 1.1200 . ? B4 B9 1.7873(15) . ? B4 B5 1.8021(15) . ? B4 B8 1.8012(15) . ? B4 H4 1.1200 . ? B5 B9 1.7841(14) . ? B5 B10 1.8013(15) . ? B5 Co6 2.0595(11) . ? B5 H5 1.1200 . ? Co6 C62 2.0269(11) . ? Co6 C63 2.0384(10) . ? Co6 B11 2.0503(11) . ? Co6 C61 2.0683(10) . ? Co6 C64 2.0797(10) . ? Co6 C65 2.0897(10) . ? Co6 B10 2.0906(10) . ? B7 B12 1.7871(14) . ? B7 B11 1.8008(15) . ? B7 B8 1.8062(15) . ? B7 H7 1.1200 . ? B8 B9 1.7849(15) . ? B8 B12 1.7865(15) . ? B8 H8 1.1200 . ? B9 B10 1.7800(15) . ? B9 B12 1.7787(15) . ? B9 H9 1.1200 . ? B10 B12 1.7839(15) . ? B10 B11 1.8099(15) . ? B10 H10 1.1200 . ? B11 B12 1.7804(15) . ? B11 H11 1.1200 . ? B12 H12 1.1200 . ? C31 C32 1.4180(14) . ? C31 C35 1.4249(14) . ? C31 H31 0.9500 . ? C32 C33 1.4245(14) . ? C32 H32 0.9500 . ? C33 C34 1.4277(14) . ? C33 H33 0.9500 . ? C34 C35 1.4198(14) . ? C34 H34 0.9500 . ? C35 H35 0.9500 . ? C61 C65 1.4179(15) . ? C61 C62 1.4213(15) . ? C61 H61 0.9500 . ? C62 C63 1.4228(18) . ? C62 H62 0.9500 . ? C63 C64 1.4220(17) . ? C63 H63 0.9500 . ? C64 C65 1.4178(15) . ? C64 H64 0.9500 . ? C65 H65 0.9500 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C2 Co3 C1 47.27(4) . . ? C2 Co3 C33 153.12(4) . . ? C1 Co3 C33 159.42(4) . . ? C2 Co3 B4 85.03(4) . . ? C1 Co3 B4 49.67(4) . . ? C33 Co3 B4 117.44(4) . . ? C2 Co3 B7 49.70(4) . . ? C1 Co3 B7 85.12(4) . . ? C33 Co3 B7 112.48(4) . . ? B4 Co3 B7 88.82(4) . . ? C2 Co3 C32 115.00(4) . . ? C1 Co3 C32 152.25(4) . . ? C33 Co3 C32 40.62(4) . . ? B4 Co3 C32 157.60(4) . . ? B7 Co3 C32 96.68(4) . . ? C2 Co3 C34 158.11(4) . . ? C1 Co3 C34 119.81(4) . . ? C33 Co3 C34 40.65(4) . . ? B4 Co3 C34 97.43(4) . . ? B7 Co3 C34 151.64(4) . . ? C32 Co3 C34 67.97(4) . . ? C2 Co3 C35 119.09(4) . . ? C1 Co3 C35 100.54(4) . . ? C33 Co3 C35 67.92(4) . . ? B4 Co3 C35 112.69(4) . . ? B7 Co3 C35 156.05(4) . . ? C32 Co3 C35 67.61(4) . . ? C34 Co3 C35 40.11(4) . . ? C2 Co3 C31 100.21(4) . . ? C1 Co3 C31 114.97(4) . . ? C33 Co3 C31 67.83(4) . . ? B4 Co3 C31 150.96(4) . . ? B7 Co3 C31 116.47(4) . . ? C32 Co3 C31 40.07(4) . . ? C34 Co3 C31 67.53(4) . . ? C35 Co3 C31 40.12(4) . . ? C2 Co3 B8 85.55(4) . . ? C1 Co3 B8 85.53(4) . . ? C33 Co3 B8 97.04(4) . . ? B4 Co3 B8 51.35(4) . . ? B7 Co3 B8 51.48(4) . . ? C32 Co3 B8 117.21(4) . . ? C34 Co3 B8 113.01(4) . . ? C35 Co3 B8 151.44(4) . . ? C31 Co3 B8 156.78(4) . . ? C2 C1 B5 111.62(7) . . ? C2 C1 B4 111.43(7) . . ? B5 C1 B4 63.61(6) . . ? C2 C1 Co3 66.26(4) . . ? B5 C1 Co3 123.98(6) . . ? B4 C1 Co3 66.26(4) . . ? C2 C1 Co6 66.15(5) . . ? B5 C1 Co6 66.45(5) . . ? B4 C1 Co6 123.95(6) . . ? Co3 C1 Co6 131.16(5) . . ? C2 C1 H1 122.1 . . ? B5 C1 H1 117.0 . . ? B4 C1 H1 117.2 . . ? Co3 C1 H1 106.9 . . ? Co6 C1 H1 106.9 . . ? C1 C2 B11 111.70(7) . . ? C1 C2 B7 111.75(7) . . ? B11 C2 B7 63.49(6) . . ? C1 C2 Co6 66.56(4) . . ? B11 C2 Co6 66.21(5) . . ? B7 C2 Co6 123.89(6) . . ? C1 C2 Co3 66.47(5) . . ? B11 C2 Co3 124.00(6) . . ? B7 C2 Co3 66.38(5) . . ? Co6 C2 Co3 131.76(5) . . ? C1 C2 H2 121.7 . . ? B11 C2 H2 117.2 . . ? B7 C2 H2 117.2 . . ? Co6 C2 H2 106.7 . . ? Co3 C2 H2 106.6 . . ? C1 B4 B9 103.67(7) . . ? C1 B4 B5 58.04(5) . . ? B9 B4 B5 59.61(6) . . ? C1 B4 B8 105.55(7) . . ? B9 B4 B8 59.66(6) . . ? B5 B4 B8 108.08(7) . . ? C1 B4 Co3 64.07(4) . . ? B9 B4 Co3 117.37(6) . . ? B5 B4 Co3 117.07(6) . . ? B8 B4 Co3 65.59(5) . . ? C1 B4 H4 125.6 . . ? B9 B4 H4 121.5 . . ? B5 B4 H4 120.3 . . ? B8 B4 H4 122.2 . . ? Co3 B4 H4 111.8 . . ? C1 B5 B9 104.04(7) . . ? C1 B5 B4 58.35(5) . . ? B9 B5 B4 59.78(6) . . ? C1 B5 B10 105.59(7) . . ? B9 B5 B10 59.53(6) . . ? B4 B5 B10 108.15(7) . . ? C1 B5 Co6 64.12(5) . . ? B9 B5 Co6 116.97(6) . . ? B4 B5 Co6 117.22(6) . . ? B10 B5 Co6 65.17(5) . . ? C1 B5 H5 125.2 . . ? B9 B5 H5 121.5 . . ? B4 B5 H5 120.1 . . ? B10 B5 H5 122.4 . . ? Co6 B5 H5 112.1 . . ? C2 Co6 C1 47.28(4) . . ? C2 Co6 C62 132.99(5) . . ? C1 Co6 C62 174.37(4) . . ? C2 Co6 C63 172.03(4) . . ? C1 Co6 C63 137.98(5) . . ? C62 Co6 C63 40.97(5) . . ? C2 Co6 B11 49.72(4) . . ? C1 Co6 B11 85.15(4) . . ? C62 Co6 B11 98.59(5) . . ? C63 Co6 B11 130.72(5) . . ? C2 Co6 B5 84.93(4) . . ? C1 Co6 B5 49.43(4) . . ? C62 Co6 B5 134.45(4) . . ? C63 Co6 B5 102.93(4) . . ? B11 Co6 B5 88.95(4) . . ? C2 Co6 C61 103.97(4) . . ? C1 Co6 C61 134.72(4) . . ? C62 Co6 C61 40.60(4) . . ? C63 Co6 C61 68.10(4) . . ? B11 Co6 C61 100.19(4) . . ? B5 Co6 C61 170.04(4) . . ? C2 Co6 C64 137.01(4) . . ? C1 Co6 C64 107.73(4) . . ? C62 Co6 C64 68.21(5) . . ? C63 Co6 C64 40.38(5) . . ? B11 Co6 C64 166.23(4) . . ? B5 Co6 C64 103.06(4) . . ? C61 Co6 C64 67.41(4) . . ? C2 Co6 C65 106.20(4) . . ? C1 Co6 C65 106.66(4) . . ? C62 Co6 C65 67.71(4) . . ? C63 Co6 C65 67.45(4) . . ? B11 Co6 C65 132.78(4) . . ? B5 Co6 C65 133.71(4) . . ? C61 Co6 C65 39.87(4) . . ? C64 Co6 C65 39.76(4) . . ? C2 Co6 B10 85.87(4) . . ? C1 Co6 B10 85.61(4) . . ? C62 Co6 B10 100.01(4) . . ? C63 Co6 B10 100.02(4) . . ? B11 Co6 B10 51.82(4) . . ? B5 Co6 B10 51.44(4) . . ? C61 Co6 B10 132.59(4) . . ? C64 Co6 B10 132.13(4) . . ? C65 Co6 B10 166.67(4) . . ? C2 B7 B12 103.52(7) . . ? C2 B7 B11 58.16(6) . . ? B12 B7 B11 59.50(6) . . ? C2 B7 B8 105.24(7) . . ? B12 B7 B8 59.62(6) . . ? B11 B7 B8 107.95(7) . . ? C2 B7 Co3 63.91(5) . . ? B12 B7 Co3 117.23(6) . . ? B11 B7 Co3 117.05(6) . . ? B8 B7 Co3 65.47(5) . . ? C2 B7 H7 125.7 . . ? B12 B7 H7 121.6 . . ? B11 B7 H7 120.3 . . ? B8 B7 H7 122.4 . . ? Co3 B7 H7 112.0 . . ? B9 B8 B12 59.74(6) . . ? B9 B8 B4 59.79(6) . . ? B12 B8 B4 106.89(7) . . ? B9 B8 B7 106.92(7) . . ? B12 B8 B7 59.66(6) . . ? B4 B8 B7 105.89(7) . . ? B9 B8 Co3 115.31(6) . . ? B12 B8 Co3 115.17(6) . . ? B4 B8 Co3 63.07(4) . . ? B7 B8 Co3 63.05(5) . . ? B9 B8 H8 120.6 . . ? B12 B8 H8 120.7 . . ? B4 B8 H8 123.3 . . ? B7 B8 H8 123.4 . . ? Co3 B8 H8 114.6 . . ? B10 B9 B12 60.17(6) . . ? B10 B9 B5 60.71(6) . . ? B12 B9 B5 107.88(7) . . ? B10 B9 B8 110.11(7) . . ? B12 B9 B8 60.17(6) . . ? B5 B9 B8 109.61(7) . . ? B10 B9 B4 109.77(7) . . ? B12 B9 B4 107.83(7) . . ? B5 B9 B4 60.61(6) . . ? B8 B9 B4 60.56(6) . . ? B10 B9 H9 120.3 . . ? B12 B9 H9 122.3 . . ? B5 B9 H9 121.2 . . ? B8 B9 H9 120.5 . . ? B4 B9 H9 121.2 . . ? B9 B10 B12 59.88(6) . . ? B9 B10 B5 59.76(6) . . ? B12 B10 B5 106.90(7) . . ? B9 B10 B11 106.75(7) . . ? B12 B10 B11 59.39(6) . . ? B5 B10 B11 105.75(7) . . ? B9 B10 Co6 115.62(6) . . ? B12 B10 Co6 115.07(6) . . ? B5 B10 Co6 63.39(5) . . ? B11 B10 Co6 62.94(5) . . ? B9 B10 H10 120.5 . . ? B12 B10 H10 120.8 . . ? B5 B10 H10 123.2 . . ? B11 B10 H10 123.7 . . ? Co6 B10 H10 114.4 . . ? C2 B11 B12 103.94(7) . . ? C2 B11 B7 58.35(5) . . ? B12 B11 B7 59.87(6) . . ? C2 B11 B10 105.23(7) . . ? B12 B11 B10 59.58(6) . . ? B7 B11 B10 108.18(7) . . ? C2 B11 Co6 64.07(5) . . ? B12 B11 Co6 117.23(6) . . ? B7 B11 Co6 117.40(6) . . ? B10 B11 Co6 65.24(5) . . ? C2 B11 H11 125.5 . . ? B12 B11 H11 121.4 . . ? B7 B11 H11 120.0 . . ? B10 B11 H11 122.5 . . ? Co6 B11 H11 111.9 . . ? B9 B12 B11 108.10(7) . . ? B9 B12 B10 59.95(6) . . ? B11 B12 B10 61.03(6) . . ? B9 B12 B7 108.02(7) . . ? B11 B12 B7 60.63(6) . . ? B10 B12 B7 109.96(7) . . ? B9 B12 B8 60.08(6) . . ? B11 B12 B8 109.74(7) . . ? B10 B12 B8 109.86(7) . . ? B7 B12 B8 60.72(6) . . ? B9 B12 H12 122.3 . . ? B11 B12 H12 121.0 . . ? B10 B12 H12 120.4 . . ? B7 B12 H12 121.0 . . ? B8 B12 H12 120.5 . . ? C32 C31 C35 108.00(9) . . ? C32 C31 Co3 69.20(5) . . ? C35 C31 Co3 69.76(5) . . ? C32 C31 H31 126.0 . . ? C35 C31 H31 126.0 . . ? Co3 C31 H31 126.6 . . ? C31 C32 C33 108.12(9) . . ? C31 C32 Co3 70.73(5) . . ? C33 C32 Co3 69.14(5) . . ? C31 C32 H32 125.9 . . ? C33 C32 H32 125.9 . . ? Co3 C32 H32 125.8 . . ? C34 C33 C32 107.87(8) . . ? C34 C33 Co3 70.47(5) . . ? C32 C33 Co3 70.24(5) . . ? C34 C33 H33 126.1 . . ? C32 C33 H33 126.1 . . ? Co3 C33 H33 124.8 . . ? C35 C34 C33 107.84(9) . . ? C35 C34 Co3 70.28(6) . . ? C33 C34 Co3 68.88(6) . . ? C35 C34 H34 126.1 . . ? C33 C34 H34 126.1 . . ? Co3 C34 H34 126.3 . . ? C34 C35 C31 108.16(8) . . ? C34 C35 Co3 69.61(5) . . ? C31 C35 Co3 70.12(5) . . ? C34 C35 H35 125.9 . . ? C31 C35 H35 125.9 . . ? Co3 C35 H35 125.9 . . ? C65 C61 C62 107.80(9) . . ? C65 C61 Co6 70.88(6) . . ? C62 C61 Co6 68.13(6) . . ? C65 C61 H61 126.1 . . ? C62 C61 H61 126.1 . . ? Co6 C61 H61 126.4 . . ? C61 C62 C63 107.90(10) . . ? C61 C62 Co6 71.27(6) . . ? C63 C62 Co6 69.95(6) . . ? C61 C62 H62 126.0 . . ? C63 C62 H62 126.0 . . ? Co6 C62 H62 124.3 . . ? C62 C63 C64 108.11(9) . . ? C62 C63 Co6 69.08(6) . . ? C64 C63 Co6 71.37(6) . . ? C62 C63 H63 125.9 . . ? C64 C63 H63 125.9 . . ? Co6 C63 H63 125.2 . . ? C65 C64 C63 107.65(10) . . ? C65 C64 Co6 70.50(6) . . ? C63 C64 Co6 68.25(6) . . ? C65 C64 H64 126.2 . . ? C63 C64 H64 126.2 . . ? Co6 C64 H64 126.6 . . ? C61 C65 C64 108.53(9) . . ? C61 C65 Co6 69.25(5) . . ? C64 C65 Co6 69.74(6) . . ? C61 C65 H65 125.7 . . ? C64 C65 H65 125.7 . . ? Co6 C65 H65 126.9 . . ? _diffrn_measured_fraction_theta_max 0.933 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 0.825 _refine_diff_density_min -0.728 _refine_diff_density_rms 0.103