# Electronic Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2012 data_global _journal_name_full 'Dalton Trans.' _journal_coden_cambridge 0222 _journal_year ? _journal_volume ? _journal_page_first ? _publ_contact_author_name 'Alan Welch' _publ_contact_author_email a.j.welch@hw.ac.uk _publ_author_name 'Alan Welch' data_2240 _database_code_depnum_ccdc_archive 'CCDC 887360' #TrackingRef '- compound 1.cif' _audit_update_record ; 2011-09-16 # Formatted by publCIF ; _audit_creation_method SHELXL-97 _chemical_name_systematic ? _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C9 H21 B10 Co' _chemical_formula_sum 'C9 H21 B10 Co' _chemical_formula_weight 296.29 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)/n loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 7.7995(11) _cell_length_b 12.886(2) _cell_length_c 14.7283(18) _cell_angle_alpha 90.00 _cell_angle_beta 92.352(9) _cell_angle_gamma 90.00 _cell_volume 1479.1(4) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 41 _cell_measurement_theta_min 2.92 _cell_measurement_theta_max 20.56 _exptl_crystal_description PLATE _exptl_crystal_colour red _exptl_crystal_size_max 0.65 _exptl_crystal_size_mid 0.38 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.331 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 608 _exptl_absorpt_coefficient_mu 1.134 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.5261 _exptl_absorpt_correction_T_max 0.8951 _exptl_absorpt_process_details 'TWINABS (Bruker, 2004)' _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 68274 _diffrn_reflns_av_R_equivalents 0.0681 _diffrn_reflns_av_sigmaI/netI 0.0576 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_theta_min 2.10 _diffrn_reflns_theta_max 27.43 _reflns_number_total 5505 _reflns_number_gt 4120 _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, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _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^)+(0.0751P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 5505 _refine_ls_number_parameters 215 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0638 _refine_ls_R_factor_gt 0.0427 _refine_ls_wR_factor_ref 0.1227 _refine_ls_wR_factor_gt 0.1145 _refine_ls_goodness_of_fit_ref 0.999 _refine_ls_restrained_S_all 0.999 _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 0.24279(5) 0.18077(2) 0.41207(2) 0.01388(11) Uani 1 1 d . . . C1 C 0.4165(4) 0.2945(2) 0.45347(17) 0.0184(6) Uani 1 1 d . . . C2 C 0.2581(4) 0.33998(18) 0.41961(16) 0.0188(6) Uani 1 1 d . . . B3 B 0.4317(4) 0.1973(2) 0.5250(2) 0.0195(7) Uani 1 1 d . . . H3 H 0.555(4) 0.165(2) 0.5186(18) 0.023 Uiso 1 1 d . . . B5 B 0.4034(4) 0.3259(2) 0.5724(2) 0.0198(6) Uani 1 1 d . . . H5 H 0.514(4) 0.375(2) 0.5898(18) 0.024 Uiso 1 1 d . . . B6 B 0.0674(4) 0.3054(2) 0.4484(2) 0.0194(7) Uani 1 1 d . . . H6 H -0.025(4) 0.327(2) 0.4020(19) 0.023 Uiso 1 1 d . . . B7 B 0.2359(4) 0.1266(2) 0.5514(2) 0.0191(6) Uani 1 1 d . . . H7 H 0.243(4) 0.049(2) 0.5618(17) 0.023 Uiso 1 1 d . . . B8 B 0.3417(4) 0.2120(3) 0.6313(2) 0.0207(7) Uani 1 1 d . . . H8 H 0.428(4) 0.179(2) 0.6885(18) 0.025 Uiso 1 1 d . . . B9 B 0.1912(4) 0.3915(3) 0.5273(2) 0.0220(7) Uani 1 1 d . . . H9 H 0.196(3) 0.475(2) 0.5215(17) 0.026 Uiso 1 1 d . . . B10 B 0.0415(4) 0.1855(3) 0.5106(2) 0.0188(7) Uani 1 1 d . . . H10 H -0.063(4) 0.141(2) 0.4891(17) 0.023 Uiso 1 1 d . . . B11 B 0.2160(4) 0.3274(2) 0.6314(2) 0.0226(7) Uani 1 1 d . . . H11 H 0.214(3) 0.388(2) 0.6855(18) 0.027 Uiso 1 1 d . . . B12 B 0.0218(4) 0.3094(2) 0.5638(2) 0.0218(7) Uani 1 1 d . . . H12 H -0.102(4) 0.336(2) 0.5816(19) 0.026 Uiso 1 1 d . . . B13 B 0.1146(4) 0.2030(2) 0.6251(2) 0.0214(7) Uani 1 1 d . . . H13 H 0.033(4) 0.170(2) 0.6823(19) 0.026 Uiso 1 1 d . . . C11 C 0.5833(4) 0.3244(2) 0.4107(2) 0.0311(7) Uani 1 1 d . . . H11A H 0.5757 0.3083 0.3457 0.047 Uiso 1 1 calc R . . H11B H 0.6783 0.2852 0.4398 0.047 Uiso 1 1 calc R . . H11C H 0.6037 0.3988 0.4192 0.047 Uiso 1 1 calc R . . C21 C 0.2632(4) 0.4171(2) 0.34184(18) 0.0273(6) Uani 1 1 d . . . H21A H 0.3178 0.4814 0.3635 0.041 Uiso 1 1 calc R . . H21B H 0.1459 0.4319 0.3191 0.041 Uiso 1 1 calc R . . H21C H 0.3290 0.3876 0.2928 0.041 Uiso 1 1 calc R . . C41 C 0.3405(5) 0.0455(2) 0.36267(19) 0.0373(9) Uani 1 1 d . . . H41 H 0.4256 -0.0014 0.3944 0.045 Uiso 1 1 calc R . . C42 C 0.1592(5) 0.0409(2) 0.36670(19) 0.0356(8) Uani 1 1 d . . . H42 H 0.0930 -0.0106 0.4021 0.043 Uiso 1 1 calc R . . C43 C 0.0883(4) 0.1193(3) 0.31014(19) 0.0312(7) Uani 1 1 d . . . H43 H -0.0366 0.1340 0.2986 0.037 Uiso 1 1 calc R . . C44 C 0.2232(4) 0.1706(2) 0.27161(17) 0.0279(7) Uani 1 1 d . . . H44 H 0.2117 0.2309 0.2291 0.034 Uiso 1 1 calc R . . C45 C 0.3766(4) 0.1268(2) 0.30244(19) 0.0317(8) Uani 1 1 d . . . H45 H 0.4936 0.1499 0.2857 0.038 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 0.01851(18) 0.01203(17) 0.01120(19) -0.00077(14) 0.00182(14) -0.00236(16) C1 0.0199(14) 0.0203(15) 0.0150(13) -0.0002(10) 0.0022(11) -0.0040(11) C2 0.0267(14) 0.0124(12) 0.0174(13) -0.0012(10) 0.0018(12) -0.0045(11) B3 0.0194(16) 0.0195(18) 0.0194(15) 0.0038(12) -0.0003(13) -0.0012(13) B5 0.0228(16) 0.0217(16) 0.0148(14) 0.0001(12) -0.0002(12) -0.0062(13) B6 0.0202(16) 0.0210(18) 0.0173(15) 0.0003(12) 0.0019(13) 0.0031(13) B7 0.0256(17) 0.0170(15) 0.0148(14) 0.0018(12) 0.0012(13) -0.0054(14) B8 0.0243(17) 0.0239(17) 0.0136(14) 0.0013(12) -0.0019(13) -0.0056(14) B9 0.0291(18) 0.0170(16) 0.0199(16) -0.0021(13) 0.0026(13) 0.0010(13) B10 0.0185(16) 0.0238(18) 0.0144(14) -0.0004(12) 0.0027(12) -0.0076(14) B11 0.0277(19) 0.0249(16) 0.0152(15) -0.0040(13) 0.0010(13) -0.0051(14) B12 0.0240(17) 0.0250(18) 0.0166(15) -0.0041(13) 0.0017(13) 0.0026(13) B13 0.0255(17) 0.0230(18) 0.0159(15) 0.0013(12) 0.0035(13) -0.0056(13) C11 0.0216(15) 0.0453(19) 0.0263(15) 0.0037(14) 0.0011(13) -0.0127(14) C21 0.0375(17) 0.0196(14) 0.0248(15) 0.0064(11) 0.0025(14) -0.0022(14) C41 0.067(3) 0.0228(17) 0.0217(15) -0.0126(13) -0.0070(16) 0.0207(17) C42 0.069(3) 0.0201(17) 0.0190(15) -0.0104(12) 0.0126(16) -0.0223(16) C43 0.0276(17) 0.038(2) 0.0272(16) -0.0186(14) -0.0052(13) -0.0042(15) C44 0.050(2) 0.0227(14) 0.0107(13) -0.0031(11) 0.0017(13) 0.0038(15) C45 0.0381(19) 0.0330(19) 0.0250(16) -0.0143(14) 0.0150(14) -0.0059(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 Co4 C42 2.021(3) . ? Co4 C43 2.046(3) . ? Co4 C41 2.047(3) . ? Co4 C2 2.058(2) . ? Co4 C1 2.070(3) . ? Co4 C44 2.072(3) . ? Co4 C45 2.078(3) . ? Co4 B7 2.171(3) . ? Co4 B10 2.182(3) . ? Co4 B3 2.186(3) . ? Co4 B6 2.191(3) . ? C1 C2 1.438(4) . ? C1 C11 1.518(4) . ? C1 B3 1.638(4) . ? C1 B5 1.805(4) . ? C2 C21 1.518(3) . ? C2 B6 1.626(4) . ? C2 B9 1.815(4) . ? B3 B8 1.753(4) . ? B3 B5 1.816(4) . ? B3 B7 1.834(5) . ? B3 H3 1.06(3) . ? B5 B11 1.730(4) . ? B5 B8 1.781(4) . ? B5 B9 1.951(5) . ? B5 H5 1.09(3) . ? B6 B12 1.750(4) . ? B6 B10 1.811(4) . ? B6 B9 1.849(5) . ? B6 H6 1.01(3) . ? B7 B13 1.768(4) . ? B7 B10 1.778(5) . ? B7 B8 1.788(4) . ? B7 H7 1.01(3) . ? B8 B13 1.774(5) . ? B8 B11 1.781(5) . ? B8 H8 1.14(3) . ? B9 B11 1.746(4) . ? B9 B12 1.792(5) . ? B9 H9 1.08(3) . ? B10 B13 1.772(4) . ? B10 B12 1.788(5) . ? B10 H10 1.04(3) . ? B11 B13 1.789(4) . ? B11 B12 1.793(4) . ? B11 H11 1.11(3) . ? B12 B13 1.780(5) . ? B12 H12 1.07(3) . ? B13 H13 1.15(3) . ? C11 H11A 0.9800 . ? C11 H11B 0.9800 . ? C11 H11C 0.9800 . ? C21 H21A 0.9800 . ? C21 H21B 0.9800 . ? C21 H21C 0.9800 . ? C41 C45 1.409(4) . ? C41 C42 1.419(4) . ? C41 H41 1.0000 . ? C42 C43 1.408(5) . ? C42 H42 1.0000 . ? C43 C44 1.384(4) . ? C43 H43 1.0000 . ? C44 C45 1.382(4) . ? C44 H44 1.0000 . ? C45 H45 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 C42 Co4 C43 40.52(13) . . ? C42 Co4 C41 40.82(13) . . ? C43 Co4 C41 68.07(13) . . ? C42 Co4 C2 157.54(13) . . ? C43 Co4 C2 117.17(12) . . ? C41 Co4 C2 147.79(13) . . ? C42 Co4 C1 157.96(14) . . ? C43 Co4 C1 148.07(12) . . ? C41 Co4 C1 117.29(14) . . ? C2 Co4 C1 40.77(10) . . ? C42 Co4 C44 66.67(12) . . ? C43 Co4 C44 39.28(12) . . ? C41 Co4 C44 66.71(11) . . ? C2 Co4 C44 96.81(10) . . ? C1 Co4 C44 111.05(11) . . ? C42 Co4 C45 67.06(12) . . ? C43 Co4 C45 66.41(12) . . ? C41 Co4 C45 39.93(12) . . ? C2 Co4 C45 110.21(12) . . ? C1 Co4 C45 97.02(12) . . ? C44 Co4 C45 38.90(12) . . ? C42 Co4 B7 90.32(12) . . ? C43 Co4 B7 122.19(12) . . ? C41 Co4 B7 94.94(12) . . ? C2 Co4 B7 105.86(10) . . ? C1 Co4 B7 89.45(11) . . ? C44 Co4 B7 156.92(12) . . ? C45 Co4 B7 131.29(13) . . ? C42 Co4 B10 90.79(13) . . ? C43 Co4 B10 94.63(12) . . ? C41 Co4 B10 123.27(13) . . ? C2 Co4 B10 88.74(12) . . ? C1 Co4 B10 105.32(11) . . ? C44 Co4 B10 129.81(13) . . ? C45 Co4 B10 157.54(12) . . ? B7 Co4 B10 48.23(12) . . ? C42 Co4 B3 122.44(13) . . ? C43 Co4 B3 162.58(12) . . ? C41 Co4 B3 95.97(13) . . ? C2 Co4 B3 79.99(11) . . ? C1 Co4 B3 45.15(11) . . ? C44 Co4 B3 141.72(13) . . ? C45 Co4 B3 106.21(13) . . ? B7 Co4 B3 49.78(12) . . ? B10 Co4 B3 88.42(11) . . ? C42 Co4 B6 122.57(14) . . ? C43 Co4 B6 96.21(13) . . ? C41 Co4 B6 162.98(14) . . ? C2 Co4 B6 44.87(11) . . ? C1 Co4 B6 79.45(11) . . ? C44 Co4 B6 105.63(12) . . ? C45 Co4 B6 140.70(13) . . ? B7 Co4 B6 87.98(12) . . ? B10 Co4 B6 48.94(12) . . ? B3 Co4 B6 98.69(12) . . ? C2 C1 C11 119.4(2) . . ? C2 C1 B3 125.0(2) . . ? C11 C1 B3 114.8(2) . . ? C2 C1 B5 99.4(2) . . ? C11 C1 B5 115.4(2) . . ? B3 C1 B5 63.45(17) . . ? C2 C1 Co4 69.15(14) . . ? C11 C1 Co4 128.25(19) . . ? B3 C1 Co4 71.18(15) . . ? B5 C1 Co4 112.46(16) . . ? C1 C2 C21 118.7(2) . . ? C1 C2 B6 125.4(2) . . ? C21 C2 B6 115.4(2) . . ? C1 C2 B9 96.9(2) . . ? C21 C2 B9 115.9(2) . . ? B6 C2 B9 64.73(18) . . ? C1 C2 Co4 70.08(14) . . ? C21 C2 Co4 127.95(18) . . ? B6 C2 Co4 71.89(14) . . ? B9 C2 Co4 113.19(16) . . ? C1 B3 B8 118.0(2) . . ? C1 B3 B5 62.78(17) . . ? B8 B3 B5 59.82(18) . . ? C1 B3 B7 118.5(2) . . ? B8 B3 B7 59.74(17) . . ? B5 B3 B7 104.8(2) . . ? C1 B3 Co4 63.67(14) . . ? B8 B3 Co4 114.1(2) . . ? B5 B3 Co4 107.01(18) . . ? B7 B3 Co4 64.68(14) . . ? C1 B3 H3 106.7(15) . . ? B8 B3 H3 121.4(15) . . ? B5 B3 H3 121.4(15) . . ? B7 B3 H3 126.3(15) . . ? Co4 B3 H3 118.8(15) . . ? B11 B5 B8 60.95(19) . . ? B11 B5 C1 124.9(2) . . ? B8 B5 C1 108.4(2) . . ? B11 B5 B3 108.8(2) . . ? B8 B5 B3 58.33(17) . . ? C1 B5 B3 53.77(15) . . ? B11 B5 B9 56.22(17) . . ? B8 B5 B9 106.3(2) . . ? C1 B5 B9 81.22(17) . . ? B3 B5 B9 112.3(2) . . ? B11 B5 H5 123.6(14) . . ? B8 B5 H5 126.0(14) . . ? C1 B5 H5 106.3(14) . . ? B3 B5 H5 120.5(14) . . ? B9 B5 H5 119.0(15) . . ? C2 B6 B12 118.0(2) . . ? C2 B6 B10 119.2(2) . . ? B12 B6 B10 60.25(17) . . ? C2 B6 B9 62.59(17) . . ? B12 B6 B9 59.63(17) . . ? B10 B6 B9 105.1(2) . . ? C2 B6 Co4 63.24(13) . . ? B12 B6 Co4 114.38(19) . . ? B10 B6 Co4 65.28(14) . . ? B9 B6 Co4 106.15(18) . . ? C2 B6 H6 112.4(16) . . ? B12 B6 H6 118.7(16) . . ? B10 B6 H6 119.2(16) . . ? B9 B6 H6 126.6(15) . . ? Co4 B6 H6 118.2(15) . . ? B13 B7 B10 59.95(18) . . ? B13 B7 B8 59.84(18) . . ? B10 B7 B8 108.9(2) . . ? B13 B7 B3 109.0(2) . . ? B10 B7 B3 114.9(2) . . ? B8 B7 B3 57.88(17) . . ? B13 B7 Co4 115.82(19) . . ? B10 B7 Co4 66.20(14) . . ? B8 B7 Co4 113.28(18) . . ? B3 B7 Co4 65.55(14) . . ? B13 B7 H7 119.1(15) . . ? B10 B7 H7 121.1(17) . . ? B8 B7 H7 119.1(15) . . ? B3 B7 H7 118.6(16) . . ? Co4 B7 H7 117.2(14) . . ? B3 B8 B13 112.5(2) . . ? B3 B8 B5 61.85(18) . . ? B13 B8 B5 108.6(2) . . ? B3 B8 B11 109.4(2) . . ? B13 B8 B11 60.43(19) . . ? B5 B8 B11 58.13(18) . . ? B3 B8 B7 62.38(18) . . ? B13 B8 B7 59.54(18) . . ? B5 B8 B7 108.3(2) . . ? B11 B8 B7 106.0(2) . . ? B3 B8 H8 112.0(14) . . ? B13 B8 H8 124.7(15) . . ? B5 B8 H8 120.5(14) . . ? B11 B8 H8 128.3(14) . . ? B7 B8 H8 119.8(14) . . ? B11 B9 B12 60.89(18) . . ? B11 B9 C2 124.7(2) . . ? B12 B9 C2 106.7(2) . . ? B11 B9 B6 107.7(2) . . ? B12 B9 B6 57.44(17) . . ? C2 B9 B6 52.68(15) . . ? B11 B9 B5 55.48(16) . . ? B12 B9 B5 105.5(2) . . ? C2 B9 B5 82.47(18) . . ? B6 B9 B5 111.6(2) . . ? B11 B9 H9 122.5(14) . . ? B12 B9 H9 129.9(15) . . ? C2 B9 H9 106.5(14) . . ? B6 B9 H9 124.7(14) . . ? B5 B9 H9 115.2(15) . . ? B13 B10 B7 59.74(18) . . ? B13 B10 B12 59.99(17) . . ? B7 B10 B12 108.7(2) . . ? B13 B10 B6 109.5(2) . . ? B7 B10 B6 115.1(2) . . ? B12 B10 B6 58.19(17) . . ? B13 B10 Co4 115.13(19) . . ? B7 B10 Co4 65.57(14) . . ? B12 B10 Co4 113.17(19) . . ? B6 B10 Co4 65.78(14) . . ? B13 B10 H10 125.4(15) . . ? B7 B10 H10 121.0(16) . . ? B12 B10 H10 123.2(16) . . ? B6 B10 H10 114.9(15) . . ? Co4 B10 H10 111.1(15) . . ? B5 B11 B9 68.29(19) . . ? B5 B11 B8 60.92(18) . . ? B9 B11 B8 115.8(2) . . ? B5 B11 B13 110.2(2) . . ? B9 B11 B13 110.2(2) . . ? B8 B11 B13 59.58(18) . . ? B5 B11 B12 115.6(2) . . ? B9 B11 B12 60.83(18) . . ? B8 B11 B12 110.1(2) . . ? B13 B11 B12 59.59(18) . . ? B5 B11 H11 113.7(14) . . ? B9 B11 H11 107.1(14) . . ? B8 B11 H11 127.3(14) . . ? B13 B11 H11 130.1(14) . . ? B12 B11 H11 116.9(14) . . ? B6 B12 B13 112.0(2) . . ? B6 B12 B10 61.57(17) . . ? B13 B12 B10 59.56(17) . . ? B6 B12 B9 62.93(18) . . ? B13 B12 B9 108.6(2) . . ? B10 B12 B9 108.5(2) . . ? B6 B12 B11 110.0(2) . . ? B13 B12 B11 60.10(18) . . ? B10 B12 B11 105.8(2) . . ? B9 B12 B11 58.28(17) . . ? B6 B12 H12 118.0(15) . . ? B13 B12 H12 118.2(15) . . ? B10 B12 H12 119.0(15) . . ? B9 B12 H12 125.0(15) . . ? B11 B12 H12 125.2(15) . . ? B7 B13 B10 60.31(18) . . ? B7 B13 B8 60.62(18) . . ? B10 B13 B8 109.8(2) . . ? B7 B13 B12 109.5(2) . . ? B10 B13 B12 60.45(18) . . ? B8 B13 B12 111.1(2) . . ? B7 B13 B11 106.5(2) . . ? B10 B13 B11 106.7(2) . . ? B8 B13 B11 59.99(18) . . ? B12 B13 B11 60.31(18) . . ? B7 B13 H13 124.7(14) . . ? B10 B13 H13 118.9(15) . . ? B8 B13 H13 124.3(15) . . ? B12 B13 H13 115.3(15) . . ? B11 B13 H13 122.9(14) . . ? C1 C11 H11A 109.5 . . ? C1 C11 H11B 109.5 . . ? H11A C11 H11B 109.5 . . ? C1 C11 H11C 109.5 . . ? H11A C11 H11C 109.5 . . ? H11B C11 H11C 109.5 . . ? C2 C21 H21A 109.5 . . ? C2 C21 H21B 109.5 . . ? H21A C21 H21B 109.5 . . ? C2 C21 H21C 109.5 . . ? H21A C21 H21C 109.5 . . ? H21B C21 H21C 109.5 . . ? C45 C41 C42 106.4(3) . . ? C45 C41 Co4 71.19(16) . . ? C42 C41 Co4 68.59(18) . . ? C45 C41 H41 126.8 . . ? C42 C41 H41 126.8 . . ? Co4 C41 H41 126.8 . . ? C43 C42 C41 108.2(3) . . ? C43 C42 Co4 70.68(16) . . ? C41 C42 Co4 70.60(18) . . ? C43 C42 H42 125.9 . . ? C41 C42 H42 125.9 . . ? Co4 C42 H42 125.9 . . ? C44 C43 C42 107.3(3) . . ? C44 C43 Co4 71.40(17) . . ? C42 C43 Co4 68.80(17) . . ? C44 C43 H43 126.3 . . ? C42 C43 H43 126.3 . . ? Co4 C43 H43 126.3 . . ? C45 C44 C43 109.4(3) . . ? C45 C44 Co4 70.76(16) . . ? C43 C44 Co4 69.32(16) . . ? C45 C44 H44 125.3 . . ? C43 C44 H44 125.3 . . ? Co4 C44 H44 125.3 . . ? C44 C45 C41 108.5(3) . . ? C44 C45 Co4 70.34(16) . . ? C41 C45 Co4 68.88(16) . . ? C44 C45 H45 125.7 . . ? C41 C45 H45 125.7 . . ? Co4 C45 H45 125.7 . . ? _diffrn_measured_fraction_theta_max 0.981 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.996 _refine_diff_density_max 0.598 _refine_diff_density_min -0.429 _refine_diff_density_rms 0.081 # Attachment '- compound 2.cif' data_x82306_0m _database_code_depnum_ccdc_archive 'CCDC 887361' #TrackingRef '- compound 2.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C9 H21 B10 Co' _chemical_formula_weight 296.29 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 Triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 8.6343(13) _cell_length_b 8.7434(13) _cell_length_c 11.5125(17) _cell_angle_alpha 73.643(7) _cell_angle_beta 77.594(7) _cell_angle_gamma 61.496(6) _cell_volume 729.51(19) _cell_formula_units_Z 2 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 7070 _cell_measurement_theta_min 2.7105 _cell_measurement_theta_max 30.8305 _exptl_crystal_description PLATE _exptl_crystal_colour red _exptl_crystal_size_max 0.60 _exptl_crystal_size_mid 0.25 _exptl_crystal_size_min 0.08 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.349 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 304 _exptl_absorpt_coefficient_mu 1.149 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.7260 _exptl_absorpt_correction_T_max 0.9137 _exptl_absorpt_process_details 'SADABS, Bruker (2004)' _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 16586 _diffrn_reflns_av_R_equivalents 0.0410 _diffrn_reflns_av_sigmaI/netI 0.0490 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_theta_min 2.70 _diffrn_reflns_theta_max 32.23 _reflns_number_total 4393 _reflns_number_gt 3566 _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^)+(0.0244P)^2^+0.3557P] 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 4393 _refine_ls_number_parameters 214 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0513 _refine_ls_R_factor_gt 0.0343 _refine_ls_wR_factor_ref 0.0743 _refine_ls_wR_factor_gt 0.0682 _refine_ls_goodness_of_fit_ref 1.051 _refine_ls_restrained_S_all 1.051 _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 0.16864(3) 0.11960(3) 0.19891(2) 0.01204(7) Uani 1 1 d . . . B2 B 0.2189(3) 0.0944(2) 0.38234(17) 0.0159(4) Uani 1 1 d . . . H2 H 0.167(2) 0.030(2) 0.4679(17) 0.019 Uiso 1 1 d . . . B3 B 0.4502(2) 0.0691(2) 0.17889(18) 0.0166(4) Uani 1 1 d . . . H3 H 0.562(3) -0.021(3) 0.1295(17) 0.020 Uiso 1 1 d . . . B5 B 0.4368(3) 0.1407(3) 0.33155(18) 0.0180(4) Uani 1 1 d . . . H5 H 0.544(3) 0.075(3) 0.3864(17) 0.022 Uiso 1 1 d . . . B7 B 0.2999(2) 0.2805(2) 0.09319(17) 0.0151(3) Uani 1 1 d . . . H7 H 0.324(2) 0.291(2) -0.0069(17) 0.018 Uiso 1 1 d . . . B8 B 0.4579(3) 0.2722(3) 0.17327(18) 0.0172(4) Uani 1 1 d . . . H8 H 0.582(3) 0.274(2) 0.1275(17) 0.021 Uiso 1 1 d . . . B9 B 0.2147(3) 0.2950(3) 0.40049(17) 0.0186(4) Uani 1 1 d . . . H9 H 0.180(3) 0.310(3) 0.4949(17) 0.022 Uiso 1 1 d . . . B10 B 0.0871(2) 0.3965(2) 0.17038(17) 0.0148(3) Uani 1 1 d . . . H10 H -0.033(2) 0.481(2) 0.1256(16) 0.018 Uiso 1 1 d . . . B11 B 0.3480(3) 0.3789(3) 0.29474(18) 0.0193(4) Uani 1 1 d . . . H11 H 0.412(3) 0.437(3) 0.3309(17) 0.023 Uiso 1 1 d . . . B12 B 0.1149(3) 0.4782(2) 0.28664(18) 0.0177(4) Uani 1 1 d . . . H12 H 0.016(3) 0.601(3) 0.3092(17) 0.021 Uiso 1 1 d . . . B13 B 0.2574(3) 0.4643(2) 0.15099(18) 0.0170(4) Uani 1 1 d . . . H13 H 0.254(3) 0.585(3) 0.0898(17) 0.021(5) Uiso 1 1 d . . . C1 C 0.3772(2) -0.0119(2) 0.30176(15) 0.0155(3) Uani 1 1 d . . . C11 C 0.4791(2) -0.2113(2) 0.34851(17) 0.0240(4) Uani 1 1 d . . . H11A H 0.5841 -0.2360 0.3841 0.036 Uiso 1 1 calc R . . H11B H 0.5156 -0.2727 0.2809 0.036 Uiso 1 1 calc R . . H11C H 0.4031 -0.2538 0.4106 0.036 Uiso 1 1 calc R . . C6 C 0.0648(2) 0.3051(2) 0.32092(14) 0.0147(3) Uani 1 1 d . . . C61 C -0.1209(2) 0.3452(2) 0.38461(17) 0.0216(4) Uani 1 1 d . . . H61A H -0.1546 0.4315 0.4353 0.032 Uiso 1 1 calc R . . H61B H -0.1218 0.2351 0.4358 0.032 Uiso 1 1 calc R . . H61C H -0.2053 0.3946 0.3236 0.032 Uiso 1 1 calc R . . C41 C 0.2186(2) -0.0562(2) 0.09516(16) 0.0205(4) Uani 1 1 d . . . H41 H 0.3367 -0.1294 0.0554 0.025 Uiso 1 1 calc R . . C42 C 0.1429(3) -0.1089(2) 0.21278(17) 0.0230(4) Uani 1 1 d . . . H42 H 0.2001 -0.2246 0.2711 0.028 Uiso 1 1 calc R . . C43 C -0.0249(2) 0.0304(3) 0.23338(17) 0.0247(4) Uani 1 1 d . . . H43 H -0.1079 0.0319 0.3089 0.030 Uiso 1 1 calc R . . C44 C -0.0542(2) 0.1698(2) 0.12911(17) 0.0237(4) Uani 1 1 d . . . H44 H -0.1629 0.2861 0.1176 0.028 Uiso 1 1 calc R . . C45 C 0.0948(2) 0.1155(2) 0.04320(16) 0.0212(4) Uani 1 1 d . . . H45 H 0.1096 0.1858 -0.0399 0.025 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 0.01135(11) 0.00907(10) 0.01607(11) -0.00395(8) -0.00122(8) -0.00415(8) B2 0.0180(9) 0.0122(8) 0.0165(9) -0.0015(7) -0.0020(7) -0.0066(7) B3 0.0134(9) 0.0140(8) 0.0208(9) -0.0062(8) -0.0015(7) -0.0034(7) B5 0.0169(9) 0.0180(9) 0.0194(9) -0.0037(8) -0.0044(8) -0.0072(8) B7 0.0154(9) 0.0135(8) 0.0157(8) -0.0033(7) -0.0013(7) -0.0060(7) B8 0.0155(9) 0.0181(9) 0.0204(9) -0.0038(8) -0.0012(7) -0.0097(8) B9 0.0237(10) 0.0176(9) 0.0173(9) -0.0063(8) -0.0017(8) -0.0102(8) B10 0.0145(9) 0.0093(8) 0.0194(9) -0.0024(7) -0.0026(7) -0.0043(7) B11 0.0223(10) 0.0187(9) 0.0215(9) -0.0062(8) -0.0024(8) -0.0116(8) B12 0.0202(9) 0.0111(8) 0.0223(9) -0.0060(7) 0.0001(8) -0.0071(8) B13 0.0194(9) 0.0126(8) 0.0198(9) -0.0026(7) -0.0013(8) -0.0085(8) C1 0.0141(8) 0.0108(7) 0.0204(8) -0.0033(6) -0.0058(7) -0.0029(6) C11 0.0218(9) 0.0128(8) 0.0313(10) -0.0017(7) -0.0077(8) -0.0023(7) C6 0.0148(8) 0.0106(7) 0.0169(7) -0.0037(6) 0.0002(6) -0.0045(6) C61 0.0175(8) 0.0146(8) 0.0284(9) -0.0068(7) 0.0051(7) -0.0054(7) C41 0.0240(9) 0.0196(8) 0.0249(9) -0.0133(7) 0.0006(7) -0.0117(7) C42 0.0325(10) 0.0172(8) 0.0275(9) -0.0035(7) -0.0060(8) -0.0169(8) C43 0.0248(9) 0.0350(10) 0.0271(9) -0.0119(8) 0.0042(8) -0.0232(9) C44 0.0169(8) 0.0242(9) 0.0358(10) -0.0090(8) -0.0074(8) -0.0103(7) C45 0.0272(9) 0.0237(9) 0.0218(8) -0.0052(7) -0.0082(7) -0.0159(8) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Co4 C1 2.0347(16) . ? Co4 C41 2.0385(16) . ? Co4 C45 2.0419(16) . ? Co4 C44 2.0496(16) . ? Co4 C42 2.0730(16) . ? Co4 C43 2.0838(16) . ? Co4 B10 2.1191(18) . ? Co4 B7 2.1702(18) . ? Co4 B2 2.1764(19) . ? Co4 C6 2.1823(16) . ? Co4 B3 2.2246(19) . ? B2 C1 1.523(3) . ? B2 C6 1.731(2) . ? B2 B9 1.806(3) . ? B2 B5 2.041(3) . ? B2 H2 1.109(18) . ? B3 C1 1.542(3) . ? B3 B8 1.791(3) . ? B3 B7 1.819(3) . ? B3 B5 1.990(3) . ? B3 H3 1.08(2) . ? B5 C1 1.775(2) . ? B5 B11 1.795(3) . ? B5 B8 1.885(3) . ? B5 B9 1.899(3) . ? B5 H5 1.064(19) . ? B7 B13 1.759(3) . ? B7 B8 1.768(3) . ? B7 B10 1.795(3) . ? B7 H7 1.111(18) . ? B8 B11 1.745(3) . ? B8 B13 1.748(3) . ? B8 H8 1.094(19) . ? B9 C6 1.696(2) . ? B9 B12 1.735(3) . ? B9 B11 1.745(3) . ? B9 H9 1.091(19) . ? B10 C6 1.704(2) . ? B10 B13 1.783(3) . ? B10 B12 1.789(3) . ? B10 H10 1.084(18) . ? B11 B12 1.783(3) . ? B11 B13 1.792(3) . ? B11 H11 1.109(19) . ? B12 C6 1.688(2) . ? B12 B13 1.762(3) . ? B12 H12 1.06(2) . ? B13 H13 1.078(19) . ? C1 C11 1.522(2) . ? C11 H11A 0.9800 . ? C11 H11B 0.9800 . ? C11 H11C 0.9800 . ? C6 C61 1.528(2) . ? C61 H61A 0.9800 . ? C61 H61B 0.9800 . ? C61 H61C 0.9800 . ? C41 C45 1.411(3) . ? C41 C42 1.425(3) . ? C41 H41 1.0000 . ? C42 C43 1.404(3) . ? C42 H42 1.0000 . ? C43 C44 1.415(3) . ? C43 H43 1.0000 . ? C44 C45 1.412(3) . ? C44 H44 1.0000 . ? C45 H45 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 C1 Co4 C41 102.62(7) . . ? C1 Co4 C45 140.32(7) . . ? C41 Co4 C45 40.47(7) . . ? C1 Co4 C44 158.58(7) . . ? C41 Co4 C44 67.83(7) . . ? C45 Co4 C44 40.38(7) . . ? C1 Co4 C42 93.02(7) . . ? C41 Co4 C42 40.54(7) . . ? C45 Co4 C42 67.65(7) . . ? C44 Co4 C42 67.06(7) . . ? C1 Co4 C43 119.01(7) . . ? C41 Co4 C43 67.51(7) . . ? C45 Co4 C43 67.53(7) . . ? C44 Co4 C43 40.03(7) . . ? C42 Co4 C43 39.47(7) . . ? C1 Co4 B10 108.47(7) . . ? C41 Co4 B10 136.63(7) . . ? C45 Co4 B10 98.99(7) . . ? C44 Co4 B10 90.28(7) . . ? C42 Co4 B10 156.70(7) . . ? C43 Co4 B10 118.54(8) . . ? C1 Co4 B7 86.75(7) . . ? C41 Co4 B7 104.55(7) . . ? C45 Co4 B7 90.07(7) . . ? C44 Co4 B7 113.89(7) . . ? C42 Co4 B7 144.06(7) . . ? C43 Co4 B7 153.85(7) . . ? B10 Co4 B7 49.47(7) . . ? C1 Co4 B2 42.25(7) . . ? C41 Co4 B2 134.62(7) . . ? C45 Co4 B2 168.90(7) . . ? C44 Co4 B2 131.79(7) . . ? C42 Co4 B2 102.73(7) . . ? C43 Co4 B2 101.59(7) . . ? B10 Co4 B2 88.09(7) . . ? B7 Co4 B2 101.02(7) . . ? C1 Co4 C6 83.91(6) . . ? C41 Co4 C6 168.55(6) . . ? C45 Co4 C6 135.21(7) . . ? C44 Co4 C6 102.77(7) . . ? C42 Co4 C6 130.71(7) . . ? C43 Co4 C6 101.12(7) . . ? B10 Co4 C6 46.64(7) . . ? B7 Co4 C6 85.05(6) . . ? B2 Co4 C6 46.79(6) . . ? C1 Co4 B3 42.16(7) . . ? C41 Co4 B3 93.38(7) . . ? C45 Co4 B3 112.07(7) . . ? C44 Co4 B3 151.96(8) . . ? C42 Co4 B3 112.46(7) . . ? C43 Co4 B3 151.40(7) . . ? B10 Co4 B3 90.01(7) . . ? B7 Co4 B3 48.87(7) . . ? B2 Co4 B3 76.24(7) . . ? C6 Co4 B3 97.70(6) . . ? C1 B2 C6 120.09(14) . . ? C1 B2 B9 114.89(14) . . ? C6 B2 B9 57.25(10) . . ? C1 B2 B5 57.57(10) . . ? C6 B2 B5 97.31(11) . . ? B9 B2 B5 58.79(10) . . ? C1 B2 Co4 63.90(9) . . ? C6 B2 Co4 66.78(8) . . ? B9 B2 Co4 111.48(11) . . ? B5 B2 Co4 95.88(9) . . ? C1 B2 H2 122.3(10) . . ? C6 B2 H2 113.5(10) . . ? B9 B2 H2 110.8(10) . . ? B5 B2 H2 134.4(9) . . ? Co4 B2 H2 126.3(9) . . ? C1 B3 B8 115.70(14) . . ? C1 B3 B7 118.36(14) . . ? B8 B3 B7 58.63(10) . . ? C1 B3 B5 58.73(10) . . ? B8 B3 B5 59.53(10) . . ? B7 B3 B5 100.20(12) . . ? C1 B3 Co4 62.32(9) . . ? B8 B3 Co4 108.96(11) . . ? B7 B3 Co4 64.00(8) . . ? B5 B3 Co4 95.87(10) . . ? C1 B3 H3 117.9(10) . . ? B8 B3 H3 114.0(10) . . ? B7 B3 H3 118.2(10) . . ? B5 B3 H3 130.0(10) . . ? Co4 B3 H3 128.4(10) . . ? C1 B5 B11 133.68(14) . . ? C1 B5 B8 101.02(12) . . ? B11 B5 B8 56.56(10) . . ? C1 B5 B9 99.75(12) . . ? B11 B5 B9 56.30(10) . . ? B8 B5 B9 103.46(13) . . ? C1 B5 B3 47.94(9) . . ? B11 B5 B3 105.95(13) . . ? B8 B5 B3 55.00(9) . . ? B9 B5 B3 119.80(12) . . ? C1 B5 B2 46.41(9) . . ? B11 B5 B2 104.29(13) . . ? B8 B5 B2 117.64(12) . . ? B9 B5 B2 54.43(9) . . ? B3 B5 B2 84.77(10) . . ? C1 B5 H5 111.7(10) . . ? B11 B5 H5 114.6(10) . . ? B8 B5 H5 120.7(10) . . ? B9 B5 H5 117.2(11) . . ? B3 B5 H5 121.8(11) . . ? B2 B5 H5 120.9(10) . . ? B13 B7 B8 59.42(10) . . ? B13 B7 B10 60.22(10) . . ? B8 B7 B10 106.39(13) . . ? B13 B7 B3 113.26(13) . . ? B8 B7 B3 59.92(10) . . ? B10 B7 B3 116.49(13) . . ? B13 B7 Co4 115.25(11) . . ? B8 B7 Co4 112.32(11) . . ? B10 B7 Co4 63.79(8) . . ? B3 B7 Co4 67.13(8) . . ? B13 B7 H7 118.3(9) . . ? B8 B7 H7 119.7(9) . . ? B10 B7 H7 123.7(10) . . ? B3 B7 H7 113.9(10) . . ? Co4 B7 H7 118.3(9) . . ? B11 B8 B13 61.71(11) . . ? B11 B8 B7 108.97(13) . . ? B13 B8 B7 60.04(10) . . ? B11 B8 B3 117.52(14) . . ? B13 B8 B3 115.16(13) . . ? B7 B8 B3 61.45(10) . . ? B11 B8 B5 59.14(11) . . ? B13 B8 B5 107.70(13) . . ? B7 B8 B5 106.29(12) . . ? B3 B8 B5 65.47(10) . . ? B11 B8 H8 120.7(10) . . ? B13 B8 H8 120.2(10) . . ? B7 B8 H8 121.9(10) . . ? B3 B8 H8 112.6(10) . . ? B5 B8 H8 123.7(10) . . ? C6 B9 B12 58.91(10) . . ? C6 B9 B11 106.11(13) . . ? B12 B9 B11 61.64(11) . . ? C6 B9 B2 59.13(10) . . ? B12 B9 B2 113.23(13) . . ? B11 B9 B2 117.26(14) . . ? C6 B9 B5 104.17(12) . . ? B12 B9 B5 107.75(13) . . ? B11 B9 B5 58.85(11) . . ? B2 B9 B5 66.78(11) . . ? C6 B9 H9 120.3(10) . . ? B12 B9 H9 119.0(10) . . ? B11 B9 H9 124.8(10) . . ? B2 B9 H9 111.7(10) . . ? B5 B9 H9 127.0(10) . . ? C6 B10 B13 106.48(12) . . ? C6 B10 B12 57.73(10) . . ? B13 B10 B12 59.13(10) . . ? C6 B10 B7 114.43(13) . . ? B13 B10 B7 58.88(10) . . ? B12 B10 B7 108.92(13) . . ? C6 B10 Co4 68.63(8) . . ? B13 B10 Co4 116.65(11) . . ? B12 B10 Co4 118.10(11) . . ? B7 B10 Co4 66.75(8) . . ? C6 B10 H10 117.2(10) . . ? B13 B10 H10 121.0(10) . . ? B12 B10 H10 115.4(10) . . ? B7 B10 H10 124.2(10) . . ? Co4 B10 H10 115.1(9) . . ? B8 B11 B9 116.65(14) . . ? B8 B11 B12 109.36(13) . . ? B9 B11 B12 58.90(11) . . ? B8 B11 B13 59.21(11) . . ? B9 B11 B13 108.56(13) . . ? B12 B11 B13 59.08(11) . . ? B8 B11 B5 64.30(11) . . ? B9 B11 B5 64.86(11) . . ? B12 B11 B5 110.33(13) . . ? B13 B11 B5 109.77(13) . . ? B8 B11 H11 119.0(10) . . ? B9 B11 H11 116.0(10) . . ? B12 B11 H11 123.0(10) . . ? B13 B11 H11 125.5(10) . . ? B5 B11 H11 116.5(10) . . ? C6 B12 B9 59.38(10) . . ? C6 B12 B13 108.14(13) . . ? B9 B12 B13 110.38(14) . . ? C6 B12 B11 104.80(13) . . ? B9 B12 B11 59.46(11) . . ? B13 B12 B11 60.70(11) . . ? C6 B12 B10 58.61(10) . . ? B9 B12 B10 106.91(13) . . ? B13 B12 B10 60.28(10) . . ? B11 B12 B10 105.45(13) . . ? C6 B12 H12 118.0(10) . . ? B9 B12 H12 120.3(10) . . ? B13 B12 H12 123.4(10) . . ? B11 B12 H12 128.5(10) . . ? B10 B12 H12 120.4(10) . . ? B8 B13 B7 60.53(10) . . ? B8 B13 B12 110.21(14) . . ? B7 B13 B12 111.82(13) . . ? B8 B13 B10 107.77(13) . . ? B7 B13 B10 60.90(10) . . ? B12 B13 B10 60.59(10) . . ? B8 B13 B11 59.07(11) . . ? B7 B13 B11 107.29(13) . . ? B12 B13 B11 60.22(11) . . ? B10 B13 B11 105.33(13) . . ? B8 B13 H13 120.7(10) . . ? B7 B13 H13 120.2(10) . . ? B12 B13 H13 119.5(10) . . ? B10 B13 H13 123.3(10) . . ? B11 B13 H13 123.4(10) . . ? C11 C1 B2 118.15(15) . . ? C11 C1 B3 116.90(15) . . ? B2 C1 B3 124.84(14) . . ? C11 C1 B5 121.22(13) . . ? B2 C1 B5 76.02(11) . . ? B3 C1 B5 73.33(11) . . ? C11 C1 Co4 128.34(11) . . ? B2 C1 Co4 73.85(9) . . ? B3 C1 Co4 75.52(9) . . ? B5 C1 Co4 110.42(10) . . ? C1 C11 H11A 109.5 . . ? C1 C11 H11B 109.5 . . ? H11A C11 H11B 109.5 . . ? C1 C11 H11C 109.5 . . ? H11A C11 H11C 109.5 . . ? H11B C11 H11C 109.5 . . ? C61 C6 B12 114.30(13) . . ? C61 C6 B9 117.33(14) . . ? B12 C6 B9 61.71(11) . . ? C61 C6 B10 118.88(13) . . ? B12 C6 B10 63.66(10) . . ? B9 C6 B10 112.78(12) . . ? C61 C6 B2 111.57(13) . . ? B12 C6 B2 119.81(13) . . ? B9 C6 B2 63.62(10) . . ? B10 C6 B2 120.83(13) . . ? C61 C6 Co4 116.59(10) . . ? B12 C6 Co4 119.71(11) . . ? B9 C6 Co4 115.96(11) . . ? B10 C6 Co4 64.73(8) . . ? B2 C6 Co4 66.43(8) . . ? C6 C61 H61A 109.5 . . ? C6 C61 H61B 109.5 . . ? H61A C61 H61B 109.5 . . ? C6 C61 H61C 109.5 . . ? H61A C61 H61C 109.5 . . ? H61B C61 H61C 109.5 . . ? C45 C41 C42 107.76(17) . . ? C45 C41 Co4 69.89(9) . . ? C42 C41 Co4 71.03(9) . . ? C45 C41 H41 126.1 . . ? C42 C41 H41 126.1 . . ? Co4 C41 H41 126.1 . . ? C43 C42 C41 108.19(16) . . ? C43 C42 Co4 70.68(10) . . ? C41 C42 Co4 68.43(9) . . ? C43 C42 H42 125.9 . . ? C41 C42 H42 125.9 . . ? Co4 C42 H42 125.9 . . ? C42 C43 C44 107.81(16) . . ? C42 C43 Co4 69.85(10) . . ? C44 C43 Co4 68.69(9) . . ? C42 C43 H43 126.1 . . ? C44 C43 H43 126.1 . . ? Co4 C43 H43 126.1 . . ? C45 C44 C43 108.44(16) . . ? C45 C44 Co4 69.52(9) . . ? C43 C44 Co4 71.29(10) . . ? C45 C44 H44 125.8 . . ? C43 C44 H44 125.8 . . ? Co4 C44 H44 125.8 . . ? C41 C45 C44 107.79(16) . . ? C41 C45 Co4 69.63(9) . . ? C44 C45 Co4 70.10(10) . . ? C41 C45 H45 126.1 . . ? C44 C45 H45 126.1 . . ? Co4 C45 H45 126.1 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C41 Co4 B2 C1 50.95(13) . . . . ? C45 Co4 B2 C1 109.5(4) . . . . ? C44 Co4 B2 C1 150.80(10) . . . . ? C42 Co4 B2 C1 80.31(10) . . . . ? C43 Co4 B2 C1 120.70(10) . . . . ? B10 Co4 B2 C1 -120.54(10) . . . . ? B7 Co4 B2 C1 -72.52(10) . . . . ? C6 Co4 B2 C1 -144.85(13) . . . . ? B3 Co4 B2 C1 -30.05(9) . . . . ? C1 Co4 B2 C6 144.85(13) . . . . ? C41 Co4 B2 C6 -164.19(9) . . . . ? C45 Co4 B2 C6 -105.6(4) . . . . ? C44 Co4 B2 C6 -64.35(12) . . . . ? C42 Co4 B2 C6 -134.84(9) . . . . ? C43 Co4 B2 C6 -94.45(9) . . . . ? B10 Co4 B2 C6 24.32(9) . . . . ? B7 Co4 B2 C6 72.33(9) . . . . ? B3 Co4 B2 C6 114.80(9) . . . . ? C1 Co4 B2 B9 108.11(15) . . . . ? C41 Co4 B2 B9 159.06(11) . . . . ? C45 Co4 B2 B9 -142.4(3) . . . . ? C44 Co4 B2 B9 -101.09(13) . . . . ? C42 Co4 B2 B9 -171.59(12) . . . . ? C43 Co4 B2 B9 -131.19(12) . . . . ? B10 Co4 B2 B9 -12.43(12) . . . . ? B7 Co4 B2 B9 35.59(13) . . . . ? C6 Co4 B2 B9 -36.74(11) . . . . ? B3 Co4 B2 B9 78.05(12) . . . . ? C1 Co4 B2 B5 49.40(10) . . . . ? C41 Co4 B2 B5 100.35(11) . . . . ? C45 Co4 B2 B5 158.9(3) . . . . ? C44 Co4 B2 B5 -159.80(9) . . . . ? C42 Co4 B2 B5 129.70(9) . . . . ? C43 Co4 B2 B5 170.10(9) . . . . ? B10 Co4 B2 B5 -71.14(9) . . . . ? B7 Co4 B2 B5 -23.13(10) . . . . ? C6 Co4 B2 B5 -95.45(11) . . . . ? B3 Co4 B2 B5 19.34(9) . . . . ? C41 Co4 B3 C1 -105.11(10) . . . . ? C45 Co4 B3 C1 -142.14(9) . . . . ? C44 Co4 B3 C1 -151.24(14) . . . . ? C42 Co4 B3 C1 -68.18(11) . . . . ? C43 Co4 B3 C1 -58.91(18) . . . . ? B10 Co4 B3 C1 118.15(10) . . . . ? B7 Co4 B3 C1 148.48(13) . . . . ? B2 Co4 B3 C1 30.11(9) . . . . ? C6 Co4 B3 C1 72.00(10) . . . . ? C1 Co4 B3 B8 -109.73(15) . . . . ? C41 Co4 B3 B8 145.16(12) . . . . ? C45 Co4 B3 B8 108.13(12) . . . . ? C44 Co4 B3 B8 99.03(17) . . . . ? C42 Co4 B3 B8 -177.91(11) . . . . ? C43 Co4 B3 B8 -168.64(13) . . . . ? B10 Co4 B3 B8 8.42(12) . . . . ? B7 Co4 B3 B8 38.75(11) . . . . ? B2 Co4 B3 B8 -79.62(12) . . . . ? C6 Co4 B3 B8 -37.73(12) . . . . ? C1 Co4 B3 B7 -148.48(13) . . . . ? C41 Co4 B3 B7 106.41(9) . . . . ? C45 Co4 B3 B7 69.38(10) . . . . ? C44 Co4 B3 B7 60.28(17) . . . . ? C42 Co4 B3 B7 143.33(9) . . . . ? C43 Co4 B3 B7 152.61(14) . . . . ? B10 Co4 B3 B7 -30.33(9) . . . . ? B2 Co4 B3 B7 -118.37(9) . . . . ? C6 Co4 B3 B7 -76.48(9) . . . . ? C1 Co4 B3 B5 -49.98(10) . . . . ? C41 Co4 B3 B5 -155.09(10) . . . . ? C45 Co4 B3 B5 167.88(9) . . . . ? C44 Co4 B3 B5 158.78(13) . . . . ? C42 Co4 B3 B5 -118.16(10) . . . . ? C43 Co4 B3 B5 -108.88(15) . . . . ? B10 Co4 B3 B5 68.17(10) . . . . ? B7 Co4 B3 B5 98.50(12) . . . . ? B2 Co4 B3 B5 -19.86(9) . . . . ? C6 Co4 B3 B5 22.02(10) . . . . ? B8 B3 B5 C1 161.07(15) . . . . ? B7 B3 B5 C1 117.09(14) . . . . ? Co4 B3 B5 C1 52.51(9) . . . . ? C1 B3 B5 B11 -135.20(15) . . . . ? B8 B3 B5 B11 25.87(12) . . . . ? B7 B3 B5 B11 -18.11(15) . . . . ? Co4 B3 B5 B11 -82.69(12) . . . . ? C1 B3 B5 B8 -161.07(15) . . . . ? B7 B3 B5 B8 -43.98(11) . . . . ? Co4 B3 B5 B8 -108.57(11) . . . . ? C1 B3 B5 B9 -75.29(15) . . . . ? B8 B3 B5 B9 85.78(15) . . . . ? B7 B3 B5 B9 41.80(17) . . . . ? Co4 B3 B5 B9 -22.78(15) . . . . ? C1 B3 B5 B2 -31.81(10) . . . . ? B8 B3 B5 B2 129.26(12) . . . . ? B7 B3 B5 B2 85.28(12) . . . . ? Co4 B3 B5 B2 20.70(9) . . . . ? C6 B2 B5 C1 -121.15(14) . . . . ? B9 B2 B5 C1 -165.48(15) . . . . ? Co4 B2 B5 C1 -53.88(9) . . . . ? C1 B2 B5 B11 137.86(15) . . . . ? C6 B2 B5 B11 16.70(14) . . . . ? B9 B2 B5 B11 -27.62(12) . . . . ? Co4 B2 B5 B11 83.98(12) . . . . ? C1 B2 B5 B8 78.42(15) . . . . ? C6 B2 B5 B8 -42.73(16) . . . . ? B9 B2 B5 B8 -87.05(15) . . . . ? Co4 B2 B5 B8 24.54(15) . . . . ? C1 B2 B5 B9 165.48(15) . . . . ? C6 B2 B5 B9 44.32(11) . . . . ? Co4 B2 B5 B9 111.60(11) . . . . ? C1 B2 B5 B3 32.71(10) . . . . ? C6 B2 B5 B3 -88.45(12) . . . . ? B9 B2 B5 B3 -132.77(13) . . . . ? Co4 B2 B5 B3 -21.18(9) . . . . ? C1 B3 B7 B13 77.08(18) . . . . ? B8 B3 B7 B13 -27.28(13) . . . . ? B5 B3 B7 B13 17.23(16) . . . . ? Co4 B3 B7 B13 108.82(13) . . . . ? C1 B3 B7 B8 104.36(16) . . . . ? B5 B3 B7 B8 44.51(11) . . . . ? Co4 B3 B7 B8 136.10(11) . . . . ? C1 B3 B7 B10 10.0(2) . . . . ? B8 B3 B7 B10 -94.34(14) . . . . ? B5 B3 B7 B10 -49.83(15) . . . . ? Co4 B3 B7 B10 41.77(11) . . . . ? C1 B3 B7 Co4 -31.74(12) . . . . ? B8 B3 B7 Co4 -136.10(11) . . . . ? B5 B3 B7 Co4 -91.59(10) . . . . ? C1 Co4 B7 B13 -85.38(12) . . . . ? C41 Co4 B7 B13 172.42(11) . . . . ? C45 Co4 B7 B13 134.20(12) . . . . ? C44 Co4 B7 B13 100.57(12) . . . . ? C42 Co4 B7 B13 -176.04(11) . . . . ? C43 Co4 B7 B13 104.03(18) . . . . ? B10 Co4 B7 B13 32.40(11) . . . . ? B2 Co4 B7 B13 -45.41(13) . . . . ? C6 Co4 B7 B13 -1.22(12) . . . . ? B3 Co4 B7 B13 -105.95(14) . . . . ? C1 Co4 B7 B8 -19.86(12) . . . . ? C41 Co4 B7 B8 -122.05(12) . . . . ? C45 Co4 B7 B8 -160.28(12) . . . . ? C44 Co4 B7 B8 166.09(11) . . . . ? C42 Co4 B7 B8 -110.52(14) . . . . ? C43 Co4 B7 B8 169.55(14) . . . . ? B10 Co4 B7 B8 97.92(14) . . . . ? B2 Co4 B7 B8 20.11(13) . . . . ? C6 Co4 B7 B8 64.30(12) . . . . ? B3 Co4 B7 B8 -40.43(11) . . . . ? C1 Co4 B7 B10 -117.78(9) . . . . ? C41 Co4 B7 B10 140.02(9) . . . . ? C45 Co4 B7 B10 101.80(9) . . . . ? C44 Co4 B7 B10 68.17(10) . . . . ? C42 Co4 B7 B10 151.56(12) . . . . ? C43 Co4 B7 B10 71.63(18) . . . . ? B2 Co4 B7 B10 -77.81(9) . . . . ? C6 Co4 B7 B10 -33.62(8) . . . . ? B3 Co4 B7 B10 -138.35(12) . . . . ? C1 Co4 B7 B3 20.57(9) . . . . ? C41 Co4 B7 B3 -81.62(10) . . . . ? C45 Co4 B7 B3 -119.85(9) . . . . ? C44 Co4 B7 B3 -153.48(9) . . . . ? C42 Co4 B7 B3 -70.09(14) . . . . ? C43 Co4 B7 B3 -150.02(15) . . . . ? B10 Co4 B7 B3 138.35(12) . . . . ? B2 Co4 B7 B3 60.54(9) . . . . ? C6 Co4 B7 B3 104.73(9) . . . . ? B13 B7 B8 B11 39.05(13) . . . . ? B10 B7 B8 B11 -0.14(17) . . . . ? B3 B7 B8 B11 -111.67(15) . . . . ? Co4 B7 B8 B11 -67.99(15) . . . . ? B10 B7 B8 B13 -39.19(12) . . . . ? B3 B7 B8 B13 -150.72(14) . . . . ? Co4 B7 B8 B13 -107.04(13) . . . . ? B13 B7 B8 B3 150.72(14) . . . . ? B10 B7 B8 B3 111.53(14) . . . . ? Co4 B7 B8 B3 43.68(11) . . . . ? B13 B7 B8 B5 101.36(14) . . . . ? B10 B7 B8 B5 62.17(15) . . . . ? B3 B7 B8 B5 -49.35(12) . . . . ? Co4 B7 B8 B5 -5.68(16) . . . . ? C1 B3 B8 B11 -11.2(2) . . . . ? B7 B3 B8 B11 97.70(16) . . . . ? B5 B3 B8 B11 -29.12(13) . . . . ? Co4 B3 B8 B11 56.48(17) . . . . ? C1 B3 B8 B13 -80.99(18) . . . . ? B7 B3 B8 B13 27.92(14) . . . . ? B5 B3 B8 B13 -98.90(15) . . . . ? Co4 B3 B8 B13 -13.30(17) . . . . ? C1 B3 B8 B7 -108.90(16) . . . . ? B5 B3 B8 B7 -126.82(13) . . . . ? Co4 B3 B8 B7 -41.22(10) . . . . ? C1 B3 B8 B5 17.92(14) . . . . ? B7 B3 B8 B5 126.82(13) . . . . ? Co4 B3 B8 B5 85.60(11) . . . . ? C1 B5 B8 B11 135.61(14) . . . . ? B9 B5 B8 B11 32.67(11) . . . . ? B3 B5 B8 B11 149.81(14) . . . . ? B2 B5 B8 B11 89.31(15) . . . . ? C1 B5 B8 B13 95.98(14) . . . . ? B11 B5 B8 B13 -39.63(12) . . . . ? B9 B5 B8 B13 -6.96(15) . . . . ? B3 B5 B8 B13 110.18(14) . . . . ? B2 B5 B8 B13 49.68(17) . . . . ? C1 B5 B8 B7 32.90(15) . . . . ? B11 B5 B8 B7 -102.71(14) . . . . ? B9 B5 B8 B7 -70.04(15) . . . . ? B3 B5 B8 B7 47.11(12) . . . . ? B2 B5 B8 B7 -13.39(18) . . . . ? C1 B5 B8 B3 -14.20(11) . . . . ? B11 B5 B8 B3 -149.81(14) . . . . ? B9 B5 B8 B3 -117.14(13) . . . . ? B2 B5 B8 B3 -60.50(14) . . . . ? C1 B2 B9 C6 111.02(16) . . . . ? B5 B2 B9 C6 124.52(13) . . . . ? Co4 B2 B9 C6 40.82(10) . . . . ? C1 B2 B9 B12 86.70(18) . . . . ? C6 B2 B9 B12 -24.32(13) . . . . ? B5 B2 B9 B12 100.20(15) . . . . ? Co4 B2 B9 B12 16.50(18) . . . . ? C1 B2 B9 B11 17.8(2) . . . . ? C6 B2 B9 B11 -93.19(16) . . . . ? B5 B2 B9 B11 31.32(14) . . . . ? Co4 B2 B9 B11 -52.38(18) . . . . ? C1 B2 B9 B5 -13.49(14) . . . . ? C6 B2 B9 B5 -124.52(13) . . . . ? Co4 B2 B9 B5 -83.70(11) . . . . ? C1 B5 B9 C6 -36.22(15) . . . . ? B11 B5 B9 C6 100.48(14) . . . . ? B8 B5 B9 C6 67.70(14) . . . . ? B3 B5 B9 C6 10.56(18) . . . . ? B2 B5 B9 C6 -46.84(11) . . . . ? C1 B5 B9 B12 -97.63(14) . . . . ? B11 B5 B9 B12 39.06(12) . . . . ? B8 B5 B9 B12 6.28(15) . . . . ? B3 B5 B9 B12 -50.86(18) . . . . ? B2 B5 B9 B12 -108.25(14) . . . . ? C1 B5 B9 B11 -136.69(14) . . . . ? B8 B5 B9 B11 -32.78(11) . . . . ? B3 B5 B9 B11 -89.92(15) . . . . ? B2 B5 B9 B11 -147.32(14) . . . . ? C1 B5 B9 B2 10.62(11) . . . . ? B11 B5 B9 B2 147.32(14) . . . . ? B8 B5 B9 B2 114.54(12) . . . . ? B3 B5 B9 B2 57.39(14) . . . . ? B13 B7 B10 C6 -95.16(14) . . . . ? B8 B7 B10 C6 -56.34(16) . . . . ? B3 B7 B10 C6 7.74(18) . . . . ? Co4 B7 B10 C6 50.90(10) . . . . ? B8 B7 B10 B13 38.82(12) . . . . ? B3 B7 B10 B13 102.89(15) . . . . ? Co4 B7 B10 B13 146.06(11) . . . . ? B13 B7 B10 B12 -32.82(12) . . . . ? B8 B7 B10 B12 6.00(17) . . . . ? B3 B7 B10 B12 70.08(16) . . . . ? Co4 B7 B10 B12 113.24(12) . . . . ? B13 B7 B10 Co4 -146.06(11) . . . . ? B8 B7 B10 Co4 -107.24(11) . . . . ? B3 B7 B10 Co4 -43.17(11) . . . . ? C1 Co4 B10 C6 -62.01(10) . . . . ? C41 Co4 B10 C6 164.44(9) . . . . ? C45 Co4 B10 C6 147.03(9) . . . . ? C44 Co4 B10 C6 107.43(9) . . . . ? C42 Co4 B10 C6 94.31(19) . . . . ? C43 Co4 B10 C6 77.78(10) . . . . ? B7 Co4 B10 C6 -130.65(12) . . . . ? B2 Co4 B10 C6 -24.38(9) . . . . ? B3 Co4 B10 C6 -100.61(9) . . . . ? C1 Co4 B10 B13 36.30(14) . . . . ? C41 Co4 B10 B13 -97.24(14) . . . . ? C45 Co4 B10 B13 -114.66(12) . . . . ? C44 Co4 B10 B13 -154.26(13) . . . . ? C42 Co4 B10 B13 -167.37(15) . . . . ? C43 Co4 B10 B13 176.10(11) . . . . ? B7 Co4 B10 B13 -32.33(11) . . . . ? B2 Co4 B10 B13 73.93(13) . . . . ? C6 Co4 B10 B13 98.31(14) . . . . ? B3 Co4 B10 B13 -2.30(13) . . . . ? C1 Co4 B10 B12 -31.19(14) . . . . ? C41 Co4 B10 B12 -164.74(11) . . . . ? C45 Co4 B10 B12 177.85(12) . . . . ? C44 Co4 B10 B12 138.25(13) . . . . ? C42 Co4 B10 B12 125.13(18) . . . . ? C43 Co4 B10 B12 108.60(13) . . . . ? B7 Co4 B10 B12 -99.83(14) . . . . ? B2 Co4 B10 B12 6.44(13) . . . . ? C6 Co4 B10 B12 30.82(11) . . . . ? B3 Co4 B10 B12 -69.79(13) . . . . ? C1 Co4 B10 B7 68.64(10) . . . . ? C41 Co4 B10 B7 -64.91(12) . . . . ? C45 Co4 B10 B7 -82.33(9) . . . . ? C44 Co4 B10 B7 -121.92(9) . . . . ? C42 Co4 B10 B7 -135.04(17) . . . . ? C43 Co4 B10 B7 -151.57(9) . . . . ? B2 Co4 B10 B7 106.27(9) . . . . ? C6 Co4 B10 B7 130.65(12) . . . . ? B3 Co4 B10 B7 30.03(9) . . . . ? B13 B8 B11 B9 96.64(16) . . . . ? B7 B8 B11 B9 58.33(19) . . . . ? B3 B8 B11 B9 -8.7(2) . . . . ? B5 B8 B11 B9 -39.73(14) . . . . ? B13 B8 B11 B12 32.50(13) . . . . ? B7 B8 B11 B12 -5.81(18) . . . . ? B3 B8 B11 B12 -72.81(18) . . . . ? B5 B8 B11 B12 -103.86(14) . . . . ? B7 B8 B11 B13 -38.31(12) . . . . ? B3 B8 B11 B13 -105.31(15) . . . . ? B5 B8 B11 B13 -136.36(13) . . . . ? B13 B8 B11 B5 136.36(13) . . . . ? B7 B8 B11 B5 98.06(14) . . . . ? B3 B8 B11 B5 31.05(14) . . . . ? C6 B9 B11 B8 -57.56(19) . . . . ? B12 B9 B11 B8 -97.49(16) . . . . ? B2 B9 B11 B8 5.6(2) . . . . ? B5 B9 B11 B8 39.51(14) . . . . ? C6 B9 B11 B12 39.93(12) . . . . ? B2 B9 B11 B12 103.06(16) . . . . ? B5 B9 B11 B12 137.00(13) . . . . ? C6 B9 B11 B13 6.62(18) . . . . ? B12 B9 B11 B13 -33.31(13) . . . . ? B2 B9 B11 B13 69.75(19) . . . . ? B5 B9 B11 B13 103.68(14) . . . . ? C6 B9 B11 B5 -97.07(13) . . . . ? B12 B9 B11 B5 -137.00(13) . . . . ? B2 B9 B11 B5 -33.94(14) . . . . ? C1 B5 B11 B8 -71.70(19) . . . . ? B9 B5 B11 B8 -140.88(13) . . . . ? B3 B5 B11 B8 -25.36(12) . . . . ? B2 B5 B11 B8 -113.92(12) . . . . ? C1 B5 B11 B9 69.18(19) . . . . ? B8 B5 B11 B9 140.88(13) . . . . ? B3 B5 B11 B9 115.51(13) . . . . ? B2 B5 B11 B9 26.95(11) . . . . ? C1 B5 B11 B12 30.7(2) . . . . ? B8 B5 B11 B12 102.36(15) . . . . ? B9 B5 B11 B12 -38.52(12) . . . . ? B3 B5 B11 B12 76.99(16) . . . . ? B2 B5 B11 B12 -11.57(17) . . . . ? C1 B5 B11 B13 -32.7(2) . . . . ? B8 B5 B11 B13 39.05(12) . . . . ? B9 B5 B11 B13 -101.83(15) . . . . ? B3 B5 B11 B13 13.68(17) . . . . ? B2 B5 B11 B13 -74.88(15) . . . . ? B11 B9 B12 C6 133.94(14) . . . . ? B2 B9 B12 C6 24.38(13) . . . . ? B5 B9 B12 C6 96.14(13) . . . . ? C6 B9 B12 B13 -99.56(14) . . . . ? B11 B9 B12 B13 34.38(12) . . . . ? B2 B9 B12 B13 -75.18(17) . . . . ? B5 B9 B12 B13 -3.42(17) . . . . ? C6 B9 B12 B11 -133.94(14) . . . . ? B2 B9 B12 B11 -109.56(16) . . . . ? B5 B9 B12 B11 -37.80(12) . . . . ? C6 B9 B12 B10 -35.65(12) . . . . ? B11 B9 B12 B10 98.28(14) . . . . ? B2 B9 B12 B10 -11.27(19) . . . . ? B5 B9 B12 B10 60.49(16) . . . . ? B8 B11 B12 C6 70.22(16) . . . . ? B9 B11 B12 C6 -39.86(12) . . . . ? B13 B11 B12 C6 102.77(13) . . . . ? B5 B11 B12 C6 1.32(18) . . . . ? B8 B11 B12 B9 110.08(15) . . . . ? B13 B11 B12 B9 142.63(13) . . . . ? B5 B11 B12 B9 41.18(13) . . . . ? B8 B11 B12 B13 -32.55(13) . . . . ? B9 B11 B12 B13 -142.63(13) . . . . ? B5 B11 B12 B13 -101.45(14) . . . . ? B8 B11 B12 B10 9.29(17) . . . . ? B9 B11 B12 B10 -100.79(13) . . . . ? B13 B11 B12 B10 41.84(12) . . . . ? B5 B11 B12 B10 -59.61(17) . . . . ? B13 B10 B12 C6 -140.21(14) . . . . ? B7 B10 B12 C6 -107.49(14) . . . . ? Co4 B10 B12 C6 -34.35(11) . . . . ? C6 B10 B12 B9 35.99(12) . . . . ? B13 B10 B12 B9 -104.22(15) . . . . ? B7 B10 B12 B9 -71.50(16) . . . . ? Co4 B10 B12 B9 1.64(18) . . . . ? C6 B10 B12 B13 140.21(14) . . . . ? B7 B10 B12 B13 32.72(12) . . . . ? Co4 B10 B12 B13 105.86(13) . . . . ? C6 B10 B12 B11 98.15(14) . . . . ? B13 B10 B12 B11 -42.06(12) . . . . ? B7 B10 B12 B11 -9.34(17) . . . . ? Co4 B10 B12 B11 63.80(15) . . . . ? B11 B8 B13 B7 -137.42(14) . . . . ? B3 B8 B13 B7 -28.34(14) . . . . ? B5 B8 B13 B7 -98.98(13) . . . . ? B11 B8 B13 B12 -33.13(12) . . . . ? B7 B8 B13 B12 104.29(14) . . . . ? B3 B8 B13 B12 75.95(17) . . . . ? B5 B8 B13 B12 5.32(16) . . . . ? B11 B8 B13 B10 -97.56(14) . . . . ? B7 B8 B13 B10 39.86(12) . . . . ? B3 B8 B13 B10 11.52(19) . . . . ? B5 B8 B13 B10 -59.12(16) . . . . ? B7 B8 B13 B11 137.42(14) . . . . ? B3 B8 B13 B11 109.08(16) . . . . ? B5 B8 B13 B11 38.45(12) . . . . ? B10 B7 B13 B8 135.69(14) . . . . ? B3 B7 B13 B8 27.43(13) . . . . ? Co4 B7 B13 B8 102.06(13) . . . . ? B8 B7 B13 B12 -101.61(15) . . . . ? B10 B7 B13 B12 34.08(13) . . . . ? B3 B7 B13 B12 -74.18(17) . . . . ? Co4 B7 B13 B12 0.45(18) . . . . ? B8 B7 B13 B10 -135.69(14) . . . . ? B3 B7 B13 B10 -108.27(15) . . . . ? Co4 B7 B13 B10 -33.63(11) . . . . ? B8 B7 B13 B11 -37.44(12) . . . . ? B10 B7 B13 B11 98.26(14) . . . . ? B3 B7 B13 B11 -10.01(18) . . . . ? Co4 B7 B13 B11 64.63(15) . . . . ? C6 B12 B13 B8 -64.45(16) . . . . ? B9 B12 B13 B8 -1.20(17) . . . . ? B11 B12 B13 B8 32.70(12) . . . . ? B10 B12 B13 B8 -99.54(14) . . . . ? C6 B12 B13 B7 0.89(18) . . . . ? B9 B12 B13 B7 64.14(17) . . . . ? B11 B12 B13 B7 98.03(15) . . . . ? B10 B12 B13 B7 -34.20(13) . . . . ? C6 B12 B13 B10 35.09(12) . . . . ? B9 B12 B13 B10 98.34(14) . . . . ? B11 B12 B13 B10 132.24(13) . . . . ? C6 B12 B13 B11 -97.15(14) . . . . ? B9 B12 B13 B11 -33.89(12) . . . . ? B10 B12 B13 B11 -132.24(13) . . . . ? C6 B10 B13 B8 69.28(16) . . . . ? B12 B10 B13 B8 103.64(15) . . . . ? B7 B10 B13 B8 -39.69(12) . . . . ? Co4 B10 B13 B8 -4.66(17) . . . . ? C6 B10 B13 B7 108.97(13) . . . . ? B12 B10 B13 B7 143.33(14) . . . . ? Co4 B10 B13 B7 35.03(11) . . . . ? C6 B10 B13 B12 -34.36(12) . . . . ? B7 B10 B13 B12 -143.33(14) . . . . ? Co4 B10 B13 B12 -108.30(13) . . . . ? C6 B10 B13 B11 7.43(16) . . . . ? B12 B10 B13 B11 41.78(12) . . . . ? B7 B10 B13 B11 -101.54(14) . . . . ? Co4 B10 B13 B11 -66.51(15) . . . . ? B9 B11 B13 B8 -110.53(15) . . . . ? B12 B11 B13 B8 -143.78(13) . . . . ? B5 B11 B13 B8 -41.36(13) . . . . ? B8 B11 B13 B7 38.09(12) . . . . ? B9 B11 B13 B7 -72.44(17) . . . . ? B12 B11 B13 B7 -105.68(14) . . . . ? B5 B11 B13 B7 -3.27(18) . . . . ? B8 B11 B13 B12 143.78(13) . . . . ? B9 B11 B13 B12 33.25(13) . . . . ? B5 B11 B13 B12 102.42(14) . . . . ? B8 B11 B13 B10 101.81(14) . . . . ? B9 B11 B13 B10 -8.72(18) . . . . ? B12 B11 B13 B10 -41.97(12) . . . . ? B5 B11 B13 B10 60.45(17) . . . . ? C6 B2 C1 C11 -162.98(14) . . . . ? B9 B2 C1 C11 131.88(15) . . . . ? B5 B2 C1 C11 118.20(16) . . . . ? Co4 B2 C1 C11 -125.28(14) . . . . ? C6 B2 C1 B3 21.1(2) . . . . ? B9 B2 C1 B3 -44.1(2) . . . . ? B5 B2 C1 B3 -57.76(15) . . . . ? Co4 B2 C1 B3 58.76(14) . . . . ? C6 B2 C1 B5 78.82(15) . . . . ? B9 B2 C1 B5 13.68(14) . . . . ? Co4 B2 C1 B5 116.52(9) . . . . ? C6 B2 C1 Co4 -37.70(12) . . . . ? B9 B2 C1 Co4 -102.84(13) . . . . ? B5 B2 C1 Co4 -116.52(9) . . . . ? B8 B3 C1 C11 -135.12(15) . . . . ? B7 B3 C1 C11 158.25(14) . . . . ? B5 B3 C1 C11 -117.05(15) . . . . ? Co4 B3 C1 C11 125.98(14) . . . . ? B8 B3 C1 B2 40.9(2) . . . . ? B7 B3 C1 B2 -25.7(2) . . . . ? B5 B3 C1 B2 58.95(15) . . . . ? Co4 B3 C1 B2 -58.02(14) . . . . ? B8 B3 C1 B5 -18.07(14) . . . . ? B7 B3 C1 B5 -84.70(14) . . . . ? Co4 B3 C1 B5 -116.97(9) . . . . ? B8 B3 C1 Co4 98.90(13) . . . . ? B7 B3 C1 Co4 32.27(12) . . . . ? B5 B3 C1 Co4 116.97(9) . . . . ? B11 B5 C1 C11 -178.72(18) . . . . ? B8 B5 C1 C11 127.46(16) . . . . ? B9 B5 C1 C11 -126.63(16) . . . . ? B3 B5 C1 C11 111.76(18) . . . . ? B2 B5 C1 C11 -114.68(18) . . . . ? B11 B5 C1 B2 -64.0(2) . . . . ? B8 B5 C1 B2 -117.85(13) . . . . ? B9 B5 C1 B2 -11.94(12) . . . . ? B3 B5 C1 B2 -133.56(14) . . . . ? B11 B5 C1 B3 69.5(2) . . . . ? B8 B5 C1 B3 15.70(12) . . . . ? B9 B5 C1 B3 121.61(13) . . . . ? B2 B5 C1 B3 133.56(14) . . . . ? B11 B5 C1 Co4 2.5(2) . . . . ? B8 B5 C1 Co4 -51.34(13) . . . . ? B9 B5 C1 Co4 54.57(13) . . . . ? B3 B5 C1 Co4 -67.04(11) . . . . ? B2 B5 C1 Co4 66.51(10) . . . . ? C41 Co4 C1 C11 -32.09(17) . . . . ? C45 Co4 C1 C11 -50.1(2) . . . . ? C44 Co4 C1 C11 28.7(3) . . . . ? C42 Co4 C1 C11 7.73(17) . . . . ? C43 Co4 C1 C11 39.00(18) . . . . ? B10 Co4 C1 C11 178.58(15) . . . . ? B7 Co4 C1 C11 -136.27(16) . . . . ? B2 Co4 C1 C11 113.40(19) . . . . ? C6 Co4 C1 C11 138.36(16) . . . . ? B3 Co4 C1 C11 -113.05(19) . . . . ? C41 Co4 C1 B2 -145.49(10) . . . . ? C45 Co4 C1 B2 -163.49(10) . . . . ? C44 Co4 C1 B2 -84.7(2) . . . . ? C42 Co4 C1 B2 -105.67(10) . . . . ? C43 Co4 C1 B2 -74.40(11) . . . . ? B10 Co4 C1 B2 65.17(11) . . . . ? B7 Co4 C1 B2 110.32(10) . . . . ? C6 Co4 C1 B2 24.96(9) . . . . ? B3 Co4 C1 B2 133.55(13) . . . . ? C41 Co4 C1 B3 80.96(10) . . . . ? C45 Co4 C1 B3 62.96(14) . . . . ? C44 Co4 C1 B3 141.74(18) . . . . ? C42 Co4 C1 B3 120.78(10) . . . . ? C43 Co4 C1 B3 152.05(10) . . . . ? B10 Co4 C1 B3 -68.38(11) . . . . ? B7 Co4 C1 B3 -23.23(10) . . . . ? B2 Co4 C1 B3 -133.55(13) . . . . ? C6 Co4 C1 B3 -108.59(10) . . . . ? C41 Co4 C1 B5 146.61(11) . . . . ? C45 Co4 C1 B5 128.61(12) . . . . ? C44 Co4 C1 B5 -152.62(17) . . . . ? C42 Co4 C1 B5 -173.57(11) . . . . ? C43 Co4 C1 B5 -142.30(11) . . . . ? B10 Co4 C1 B5 -2.73(13) . . . . ? B7 Co4 C1 B5 42.42(11) . . . . ? B2 Co4 C1 B5 -67.90(12) . . . . ? C6 Co4 C1 B5 -42.94(11) . . . . ? B3 Co4 C1 B5 65.65(12) . . . . ? B9 B12 C6 C61 109.21(15) . . . . ? B13 B12 C6 C61 -147.38(14) . . . . ? B11 B12 C6 C61 149.11(14) . . . . ? B10 B12 C6 C61 -111.58(15) . . . . ? B13 B12 C6 B9 103.41(15) . . . . ? B11 B12 C6 B9 39.90(13) . . . . ? B10 B12 C6 B9 139.21(14) . . . . ? B9 B12 C6 B10 -139.21(14) . . . . ? B13 B12 C6 B10 -35.79(13) . . . . ? B11 B12 C6 B10 -99.30(14) . . . . ? B9 B12 C6 B2 -27.15(14) . . . . ? B13 B12 C6 B2 76.26(17) . . . . ? B11 B12 C6 B2 12.76(19) . . . . ? B10 B12 C6 B2 112.06(15) . . . . ? B9 B12 C6 Co4 -105.39(13) . . . . ? B13 B12 C6 Co4 -1.98(17) . . . . ? B11 B12 C6 Co4 -65.49(15) . . . . ? B10 B12 C6 Co4 33.82(11) . . . . ? B12 B9 C6 C61 -104.36(15) . . . . ? B11 B9 C6 C61 -145.63(14) . . . . ? B2 B9 C6 C61 101.87(15) . . . . ? B5 B9 C6 C61 153.22(13) . . . . ? B11 B9 C6 B12 -41.27(13) . . . . ? B2 B9 C6 B12 -153.77(14) . . . . ? B5 B9 C6 B12 -102.42(14) . . . . ? B12 B9 C6 B10 39.43(13) . . . . ? B11 B9 C6 B10 -1.84(18) . . . . ? B2 B9 C6 B10 -114.35(14) . . . . ? B5 B9 C6 B10 -62.99(16) . . . . ? B12 B9 C6 B2 153.77(14) . . . . ? B11 B9 C6 B2 112.50(15) . . . . ? B5 B9 C6 B2 51.35(12) . . . . ? B12 B9 C6 Co4 111.34(12) . . . . ? B11 B9 C6 Co4 70.07(15) . . . . ? B2 B9 C6 Co4 -42.43(11) . . . . ? B5 B9 C6 Co4 8.92(15) . . . . ? B13 B10 C6 C61 139.51(14) . . . . ? B12 B10 C6 C61 104.56(16) . . . . ? B7 B10 C6 C61 -157.72(13) . . . . ? Co4 B10 C6 C61 -107.75(13) . . . . ? B13 B10 C6 B12 34.95(12) . . . . ? B7 B10 C6 B12 97.72(14) . . . . ? Co4 B10 C6 B12 147.69(11) . . . . ? B13 B10 C6 B9 -3.66(17) . . . . ? B12 B10 C6 B9 -38.61(13) . . . . ? B7 B10 C6 B9 59.11(17) . . . . ? Co4 B10 C6 B9 109.08(12) . . . . ? B13 B10 C6 B2 -75.56(16) . . . . ? B12 B10 C6 B2 -110.52(15) . . . . ? B7 B10 C6 B2 -12.79(19) . . . . ? Co4 B10 C6 B2 37.17(12) . . . . ? B13 B10 C6 Co4 -112.74(12) . . . . ? B12 B10 C6 Co4 -147.69(11) . . . . ? B7 B10 C6 Co4 -49.96(10) . . . . ? C1 B2 C6 C61 147.34(15) . . . . ? B9 B2 C6 C61 -110.79(15) . . . . ? B5 B2 C6 C61 -156.06(12) . . . . ? Co4 B2 C6 C61 110.65(12) . . . . ? C1 B2 C6 B12 -75.22(19) . . . . ? B9 B2 C6 B12 26.65(14) . . . . ? B5 B2 C6 B12 -18.62(16) . . . . ? Co4 B2 C6 B12 -111.91(13) . . . . ? C1 B2 C6 B9 -101.87(16) . . . . ? B5 B2 C6 B9 -45.27(11) . . . . ? Co4 B2 C6 B9 -138.56(11) . . . . ? C1 B2 C6 B10 0.1(2) . . . . ? B9 B2 C6 B10 101.96(15) . . . . ? B5 B2 C6 B10 56.69(15) . . . . ? Co4 B2 C6 B10 -36.59(12) . . . . ? C1 B2 C6 Co4 36.69(12) . . . . ? B9 B2 C6 Co4 138.56(11) . . . . ? B5 B2 C6 Co4 93.29(9) . . . . ? C1 Co4 C6 C61 -126.22(13) . . . . ? C41 Co4 C6 C61 -0.8(4) . . . . ? C45 Co4 C6 C61 61.43(15) . . . . ? C44 Co4 C6 C61 33.13(13) . . . . ? C42 Co4 C6 C61 -37.48(16) . . . . ? C43 Co4 C6 C61 -7.79(13) . . . . ? B10 Co4 C6 C61 111.16(15) . . . . ? B7 Co4 C6 C61 146.53(13) . . . . ? B2 Co4 C6 C61 -103.31(14) . . . . ? B3 Co4 C6 C61 -166.16(12) . . . . ? C1 Co4 C6 B12 89.14(12) . . . . ? C41 Co4 C6 B12 -145.5(3) . . . . ? C45 Co4 C6 B12 -83.20(14) . . . . ? C44 Co4 C6 B12 -111.51(13) . . . . ? C42 Co4 C6 B12 177.89(11) . . . . ? C43 Co4 C6 B12 -152.43(12) . . . . ? B10 Co4 C6 B12 -33.47(12) . . . . ? B7 Co4 C6 B12 1.90(12) . . . . ? B2 Co4 C6 B12 112.05(15) . . . . ? B3 Co4 C6 B12 49.21(13) . . . . ? C1 Co4 C6 B9 18.35(12) . . . . ? C41 Co4 C6 B9 143.8(3) . . . . ? C45 Co4 C6 B9 -154.00(11) . . . . ? C44 Co4 C6 B9 177.70(11) . . . . ? C42 Co4 C6 B9 107.10(13) . . . . ? C43 Co4 C6 B9 136.78(12) . . . . ? B10 Co4 C6 B9 -104.26(14) . . . . ? B7 Co4 C6 B9 -68.90(12) . . . . ? B2 Co4 C6 B9 41.26(12) . . . . ? B3 Co4 C6 B9 -21.58(12) . . . . ? C1 Co4 C6 B10 122.62(9) . . . . ? C41 Co4 C6 B10 -112.0(3) . . . . ? C45 Co4 C6 B10 -49.73(12) . . . . ? C44 Co4 C6 B10 -78.04(10) . . . . ? C42 Co4 C6 B10 -148.64(10) . . . . ? C43 Co4 C6 B10 -118.96(9) . . . . ? B7 Co4 C6 B10 35.37(9) . . . . ? B2 Co4 C6 B10 145.53(12) . . . . ? B3 Co4 C6 B10 82.68(9) . . . . ? C1 Co4 C6 B2 -22.91(9) . . . . ? C41 Co4 C6 B2 102.5(3) . . . . ? C45 Co4 C6 B2 164.74(10) . . . . ? C44 Co4 C6 B2 136.44(9) . . . . ? C42 Co4 C6 B2 65.83(12) . . . . ? C43 Co4 C6 B2 95.52(10) . . . . ? B10 Co4 C6 B2 -145.53(12) . . . . ? B7 Co4 C6 B2 -110.16(9) . . . . ? B3 Co4 C6 B2 -62.85(9) . . . . ? C1 Co4 C41 C45 -162.31(10) . . . . ? C44 Co4 C41 C45 37.83(11) . . . . ? C42 Co4 C41 C45 117.98(15) . . . . ? C43 Co4 C41 C45 81.26(11) . . . . ? B10 Co4 C41 C45 -27.09(15) . . . . ? B7 Co4 C41 C45 -72.42(11) . . . . ? B2 Co4 C41 C45 165.34(10) . . . . ? C6 Co4 C41 C45 73.8(4) . . . . ? B3 Co4 C41 C45 -120.70(11) . . . . ? C1 Co4 C41 C42 79.71(11) . . . . ? C45 Co4 C41 C42 -117.98(15) . . . . ? C44 Co4 C41 C42 -80.15(12) . . . . ? C43 Co4 C41 C42 -36.73(11) . . . . ? B10 Co4 C41 C42 -145.08(12) . . . . ? B7 Co4 C41 C42 169.60(11) . . . . ? B2 Co4 C41 C42 47.36(15) . . . . ? C6 Co4 C41 C42 -44.1(4) . . . . ? B3 Co4 C41 C42 121.31(11) . . . . ? C45 C41 C42 C43 -0.84(18) . . . . ? Co4 C41 C42 C43 59.71(12) . . . . ? C45 C41 C42 Co4 -60.55(11) . . . . ? C1 Co4 C42 C43 134.42(11) . . . . ? C41 Co4 C42 C43 -119.63(16) . . . . ? C45 Co4 C42 C43 -81.33(12) . . . . ? C44 Co4 C42 C43 -37.42(11) . . . . ? B10 Co4 C42 C43 -23.2(2) . . . . ? B7 Co4 C42 C43 -136.95(13) . . . . ? B2 Co4 C42 C43 92.84(11) . . . . ? C6 Co4 C42 C43 49.86(14) . . . . ? B3 Co4 C42 C43 173.03(10) . . . . ? C1 Co4 C42 C41 -105.95(11) . . . . ? C45 Co4 C42 C41 38.30(11) . . . . ? C44 Co4 C42 C41 82.21(12) . . . . ? C43 Co4 C42 C41 119.63(16) . . . . ? B10 Co4 C42 C41 96.5(2) . . . . ? B7 Co4 C42 C41 -17.32(18) . . . . ? B2 Co4 C42 C41 -147.53(11) . . . . ? C6 Co4 C42 C41 169.49(10) . . . . ? B3 Co4 C42 C41 -67.35(12) . . . . ? C41 C42 C43 C44 0.05(18) . . . . ? Co4 C42 C43 C44 58.37(11) . . . . ? C41 C42 C43 Co4 -58.31(11) . . . . ? C1 Co4 C43 C42 -54.64(13) . . . . ? C41 Co4 C43 C42 37.69(11) . . . . ? C45 Co4 C43 C42 81.66(12) . . . . ? C44 Co4 C43 C42 119.52(15) . . . . ? B10 Co4 C43 C42 169.80(10) . . . . ? B7 Co4 C43 C42 114.61(17) . . . . ? B2 Co4 C43 C42 -96.02(11) . . . . ? C6 Co4 C43 C42 -143.80(11) . . . . ? B3 Co4 C43 C42 -13.6(2) . . . . ? C1 Co4 C43 C44 -174.16(10) . . . . ? C41 Co4 C43 C44 -81.83(12) . . . . ? C45 Co4 C43 C44 -37.86(11) . . . . ? C42 Co4 C43 C44 -119.52(15) . . . . ? B10 Co4 C43 C44 50.28(13) . . . . ? B7 Co4 C43 C44 -4.9(2) . . . . ? B2 Co4 C43 C44 144.45(11) . . . . ? C6 Co4 C43 C44 96.68(11) . . . . ? B3 Co4 C43 C44 -133.08(15) . . . . ? C42 C43 C44 C45 0.75(18) . . . . ? Co4 C43 C44 C45 59.85(11) . . . . ? C42 C43 C44 Co4 -59.09(12) . . . . ? C1 Co4 C44 C45 -104.8(2) . . . . ? C41 Co4 C44 C45 -37.92(10) . . . . ? C42 Co4 C44 C45 -81.97(11) . . . . ? C43 Co4 C44 C45 -118.88(15) . . . . ? B10 Co4 C44 C45 103.62(11) . . . . ? B7 Co4 C44 C45 58.75(12) . . . . ? B2 Co4 C44 C45 -168.69(10) . . . . ? C6 Co4 C44 C45 148.96(10) . . . . ? B3 Co4 C44 C45 13.1(2) . . . . ? C1 Co4 C44 C43 14.1(2) . . . . ? C41 Co4 C44 C43 80.96(12) . . . . ? C45 Co4 C44 C43 118.88(15) . . . . ? C42 Co4 C44 C43 36.91(11) . . . . ? B10 Co4 C44 C43 -137.50(11) . . . . ? B7 Co4 C44 C43 177.63(10) . . . . ? B2 Co4 C44 C43 -49.81(14) . . . . ? C6 Co4 C44 C43 -92.16(11) . . . . ? B3 Co4 C44 C43 131.96(15) . . . . ? C42 C41 C45 C44 1.29(17) . . . . ? Co4 C41 C45 C44 -59.98(11) . . . . ? C42 C41 C45 Co4 61.27(11) . . . . ? C43 C44 C45 C41 -1.27(18) . . . . ? Co4 C44 C45 C41 59.68(11) . . . . ? C43 C44 C45 Co4 -60.95(11) . . . . ? C1 Co4 C45 C41 27.68(16) . . . . ? C44 Co4 C45 C41 -118.74(15) . . . . ? C42 Co4 C45 C41 -38.36(11) . . . . ? C43 Co4 C45 C41 -81.20(11) . . . . ? B10 Co4 C45 C41 161.54(11) . . . . ? B7 Co4 C45 C41 112.67(11) . . . . ? B2 Co4 C45 C41 -69.3(4) . . . . ? C6 Co4 C45 C41 -164.29(10) . . . . ? B3 Co4 C45 C41 67.85(12) . . . . ? C1 Co4 C45 C44 146.42(11) . . . . ? C41 Co4 C45 C44 118.74(15) . . . . ? C42 Co4 C45 C44 80.39(11) . . . . ? C43 Co4 C45 C44 37.55(11) . . . . ? B10 Co4 C45 C44 -79.72(11) . . . . ? B7 Co4 C45 C44 -128.59(11) . . . . ? B2 Co4 C45 C44 49.4(4) . . . . ? C6 Co4 C45 C44 -45.55(14) . . . . ? B3 Co4 C45 C44 -173.41(10) . . . . ? _diffrn_measured_fraction_theta_max 0.851 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.951 _refine_diff_density_max 0.444 _refine_diff_density_min -0.494 _refine_diff_density_rms 0.079 # Attachment '- compound 3.cif' data_x82212_0m _database_code_depnum_ccdc_archive 'CCDC 887362' #TrackingRef '- compound 3.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C14 H30 B10 Ru, C H2 Cl2' _chemical_formula_sum 'C15 H32 B10 Cl2 Ru' _chemical_formula_weight 492.48 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 Triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 9.0371(14) _cell_length_b 9.1006(14) _cell_length_c 15.247(2) _cell_angle_alpha 76.490(7) _cell_angle_beta 73.913(7) _cell_angle_gamma 67.729(7) _cell_volume 1103.3(3) _cell_formula_units_Z 2 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 9738 _cell_measurement_theta_min 2.49 _cell_measurement_theta_max 38.18 _exptl_crystal_description PLATE _exptl_crystal_colour yellow _exptl_crystal_size_max 0.72 _exptl_crystal_size_mid 0.60 _exptl_crystal_size_min 0.08 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.482 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 500 _exptl_absorpt_coefficient_mu 0.953 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.5471 _exptl_absorpt_correction_T_max 0.9277 _exptl_absorpt_process_details 'SADABS (Bruker, 2004)' _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 38800 _diffrn_reflns_av_R_equivalents 0.0364 _diffrn_reflns_av_sigmaI/netI 0.0337 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_theta_min 2.44 _diffrn_reflns_theta_max 38.80 _reflns_number_total 10622 _reflns_number_gt 9836 _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^)+(0.0166P)^2^+0.4756P] 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 10622 _refine_ls_number_parameters 288 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0261 _refine_ls_R_factor_gt 0.0230 _refine_ls_wR_factor_ref 0.0538 _refine_ls_wR_factor_gt 0.0526 _refine_ls_goodness_of_fit_ref 1.036 _refine_ls_restrained_S_all 1.036 _refine_ls_shift/su_max 0.003 _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 Ru4 Ru 0.752690(8) 0.867824(8) 0.694812(5) 0.00717(2) Uani 1 1 d . . . C1 C 0.55094(11) 1.00220(11) 0.79382(6) 0.01050(15) Uani 1 1 d . . . C2 C 0.68226(11) 0.89609(11) 0.83904(6) 0.01035(15) Uani 1 1 d . . . B3 B 0.57483(13) 1.12405(13) 0.69689(7) 0.01085(17) Uani 1 1 d . . . H3 H 0.4707(18) 1.1622(17) 0.6661(10) 0.013 Uiso 1 1 d . . . B5 B 0.55790(13) 1.19254(13) 0.80404(8) 0.01220(17) Uani 1 1 d . . . H5 H 0.4467(18) 1.2535(18) 0.8429(10) 0.015 Uiso 1 1 d . . . B6 B 0.87317(13) 0.88765(13) 0.80298(8) 0.01106(17) Uani 1 1 d . . . H6 H 0.9521(18) 0.7814(18) 0.8379(10) 0.013 Uiso 1 1 d . . . B7 B 0.77920(13) 1.11053(13) 0.63100(7) 0.01079(17) Uani 1 1 d . . . H7 H 0.7952(18) 1.1345(17) 0.5573(10) 0.013 Uiso 1 1 d . . . B8 B 0.65595(13) 1.27219(13) 0.69518(8) 0.01171(17) Uani 1 1 d . . . H8 H 0.6001(18) 1.3937(18) 0.6607(10) 0.014 Uiso 1 1 d . . . B9 B 0.73323(14) 1.05255(14) 0.86617(8) 0.01240(18) Uani 1 1 d . . . H9 H 0.7080(18) 1.0399(18) 0.9425(10) 0.015 Uiso 1 1 d . . . B10 B 0.93954(13) 0.98440(13) 0.68781(8) 0.01102(17) Uani 1 1 d . . . H10 H 1.0600(18) 0.9274(18) 0.6505(10) 0.013 Uiso 1 1 d . . . B11 B 0.73570(14) 1.23305(13) 0.79584(8) 0.01229(18) Uani 1 1 d . . . H11 H 0.7197(18) 1.3327(18) 0.8316(10) 0.015 Uiso 1 1 d . . . B12 B 0.91832(13) 1.06436(14) 0.78855(8) 0.01213(17) Uani 1 1 d . . . H12 H 1.0218(18) 1.0563(18) 0.8150(10) 0.015 Uiso 1 1 d . . . B13 B 0.86951(13) 1.19466(13) 0.68727(8) 0.01206(17) Uani 1 1 d . . . H13 H 0.9466(18) 1.2683(18) 0.6479(10) 0.014 Uiso 1 1 d . . . C11 C 0.38390(12) 0.98389(13) 0.82829(7) 0.01554(18) Uani 1 1 d . . . H11A H 0.3397 1.0091 0.8915 0.023 Uiso 1 1 calc R . . H11B H 0.3936 0.8732 0.8275 0.023 Uiso 1 1 calc R . . H11C H 0.3103 1.0575 0.7882 0.023 Uiso 1 1 calc R . . C21 C 0.64883(13) 0.77007(13) 0.91869(7) 0.01581(17) Uani 1 1 d . . . H21A H 0.6013 0.7053 0.8994 0.024 Uiso 1 1 calc R . . H21B H 0.5721 0.8226 0.9707 0.024 Uiso 1 1 calc R . . H21C H 0.7515 0.7006 0.9375 0.024 Uiso 1 1 calc R . . C40 C 0.95289(11) 0.65446(11) 0.63174(7) 0.01065(15) Uani 1 1 d . . . C41 C 0.84440(12) 0.59714(11) 0.70526(7) 0.01138(15) Uani 1 1 d . . . H41 H 0.8851 0.5304 0.7614 0.014 Uiso 1 1 calc R . . C42 C 0.67469(12) 0.65315(12) 0.70715(7) 0.01225(16) Uani 1 1 d . . . H42 H 0.5990 0.6253 0.7648 0.015 Uiso 1 1 calc R . . C43 C 0.60808(12) 0.76690(12) 0.63578(7) 0.01314(16) Uani 1 1 d . . . C44 C 0.71486(12) 0.83143(12) 0.56475(7) 0.01279(16) Uani 1 1 d . . . H44 H 0.6679 0.9271 0.5204 0.015 Uiso 1 1 calc R . . C45 C 0.88432(12) 0.77683(12) 0.56320(7) 0.01182(15) Uani 1 1 d . . . H45 H 0.9546 0.8341 0.5172 0.014 Uiso 1 1 calc R . . C46 C 0.42914(13) 0.82046(15) 0.63614(9) 0.0197(2) Uani 1 1 d . . . H46A H 0.3736 0.7699 0.6929 0.030 Uiso 1 1 calc R . . H46B H 0.4147 0.7890 0.5826 0.030 Uiso 1 1 calc R . . H46C H 0.3822 0.9374 0.6331 0.030 Uiso 1 1 calc R . . C47 C 1.13604(12) 0.59021(12) 0.62298(7) 0.01362(16) Uani 1 1 d . . . H47 H 1.1773 0.6829 0.6010 0.016 Uiso 1 1 calc R . . C48A C 1.18945(14) 0.50419(16) 0.71287(8) 0.0219(2) Uani 1 1 d . . . H48A H 1.1587 0.4073 0.7330 0.033 Uiso 1 1 calc R . . H48B H 1.1358 0.5754 0.7601 0.033 Uiso 1 1 calc R . . H48C H 1.3083 0.4743 0.7035 0.033 Uiso 1 1 calc R . . C49 C 1.21134(14) 0.47849(14) 0.54916(8) 0.0188(2) Uani 1 1 d . . . H49A H 1.1723 0.3866 0.5692 0.028 Uiso 1 1 calc R . . H49B H 1.3308 0.4403 0.5400 0.028 Uiso 1 1 calc R . . H49C H 1.1790 0.5372 0.4910 0.028 Uiso 1 1 calc R . . C1S C 0.14514(17) 0.74146(15) 0.98178(9) 0.0229(2) Uani 1 1 d . . . H1S1 H 0.1984 0.7798 1.0162 0.027 Uiso 1 1 calc R . . H1S2 H 0.0923 0.8336 0.9384 0.027 Uiso 1 1 calc R . . Cl1 Cl -0.00526(4) 0.66896(4) 1.06006(2) 0.02860(6) Uani 1 1 d . . . Cl2 Cl 0.29493(4) 0.59071(4) 0.91876(2) 0.02790(6) 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 Ru4 0.00699(3) 0.00672(3) 0.00768(3) -0.00067(2) -0.00123(2) -0.00260(2) C1 0.0090(3) 0.0102(4) 0.0111(4) -0.0016(3) 0.0003(3) -0.0035(3) C2 0.0124(4) 0.0102(4) 0.0082(3) -0.0010(3) -0.0012(3) -0.0044(3) B3 0.0105(4) 0.0098(4) 0.0118(4) -0.0010(3) -0.0027(3) -0.0030(3) B5 0.0119(4) 0.0099(4) 0.0133(4) -0.0029(4) -0.0012(3) -0.0023(3) B6 0.0107(4) 0.0103(4) 0.0123(4) -0.0018(3) -0.0035(3) -0.0027(3) B7 0.0120(4) 0.0101(4) 0.0101(4) -0.0008(3) -0.0009(3) -0.0048(3) B8 0.0131(4) 0.0090(4) 0.0125(4) -0.0013(3) -0.0020(3) -0.0037(3) B9 0.0149(4) 0.0112(4) 0.0113(4) -0.0022(4) -0.0028(3) -0.0042(4) B10 0.0094(4) 0.0109(4) 0.0131(4) -0.0027(3) -0.0010(3) -0.0042(3) B11 0.0146(4) 0.0099(4) 0.0132(4) -0.0025(4) -0.0028(3) -0.0046(3) B12 0.0119(4) 0.0122(4) 0.0141(4) -0.0025(4) -0.0039(3) -0.0048(3) B13 0.0127(4) 0.0110(4) 0.0132(4) -0.0022(4) -0.0011(3) -0.0058(3) C11 0.0103(4) 0.0170(4) 0.0178(4) -0.0019(4) 0.0013(3) -0.0063(3) C21 0.0198(4) 0.0156(4) 0.0114(4) 0.0027(3) -0.0025(3) -0.0086(4) C40 0.0107(3) 0.0088(4) 0.0122(4) -0.0041(3) -0.0010(3) -0.0025(3) C41 0.0125(4) 0.0079(4) 0.0134(4) -0.0013(3) -0.0028(3) -0.0033(3) C42 0.0121(4) 0.0106(4) 0.0154(4) -0.0023(3) -0.0017(3) -0.0058(3) C43 0.0125(4) 0.0130(4) 0.0170(4) -0.0038(3) -0.0053(3) -0.0051(3) C44 0.0153(4) 0.0123(4) 0.0124(4) -0.0021(3) -0.0057(3) -0.0042(3) C45 0.0140(4) 0.0118(4) 0.0097(4) -0.0032(3) -0.0009(3) -0.0047(3) C46 0.0133(4) 0.0232(5) 0.0258(5) -0.0038(4) -0.0087(4) -0.0063(4) C47 0.0101(4) 0.0119(4) 0.0179(4) -0.0054(3) -0.0014(3) -0.0020(3) C48A 0.0137(4) 0.0263(6) 0.0210(5) -0.0084(4) -0.0067(4) 0.0036(4) C49 0.0163(4) 0.0175(5) 0.0181(5) -0.0075(4) 0.0014(4) -0.0013(4) C1S 0.0347(6) 0.0196(5) 0.0205(5) 0.0000(4) -0.0103(5) -0.0144(5) Cl1 0.02986(15) 0.03319(16) 0.02480(14) -0.00568(12) -0.00281(11) -0.01404(13) Cl2 0.03049(15) 0.02316(14) 0.02854(15) 0.00127(12) -0.00151(12) -0.01361(12) _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 Ru4 C2 2.1615(10) . ? Ru4 C1 2.1785(9) . ? Ru4 C45 2.1988(10) . ? Ru4 C44 2.2198(10) . ? Ru4 C41 2.2633(10) . ? Ru4 C42 2.2689(10) . ? Ru4 B7 2.2695(11) . ? Ru4 B3 2.2776(11) . ? Ru4 B10 2.2789(11) . ? Ru4 C40 2.2834(9) . ? Ru4 B6 2.2851(11) . ? Ru4 C43 2.3043(9) . ? C1 C2 1.4457(14) . ? C1 C11 1.5143(13) . ? C1 B3 1.6430(15) . ? C1 B5 1.8007(14) . ? C2 C21 1.5133(14) . ? C2 B6 1.6366(14) . ? C2 B9 1.8134(14) . ? B3 B8 1.7543(15) . ? B3 B7 1.8146(15) . ? B3 B5 1.8291(15) . ? B3 H3 1.071(14) . ? B5 B11 1.7463(16) . ? B5 B8 1.7819(16) . ? B5 B9 1.9413(17) . ? B5 H5 1.035(15) . ? B6 B12 1.7560(15) . ? B6 B10 1.8201(16) . ? B6 B9 1.8279(15) . ? B6 H6 1.084(15) . ? B7 B10 1.7714(16) . ? B7 B13 1.7769(15) . ? B7 B8 1.7858(15) . ? B7 H7 1.073(14) . ? B8 B13 1.7652(16) . ? B8 B11 1.7791(16) . ? B8 H8 1.098(15) . ? B9 B11 1.7436(16) . ? B9 B12 1.7860(16) . ? B9 H9 1.109(15) . ? B10 B13 1.7720(16) . ? B10 B12 1.7829(15) . ? B10 H10 1.070(15) . ? B11 B12 1.7749(16) . ? B11 B13 1.7791(16) . ? B11 H11 1.108(15) . ? B12 B13 1.7637(17) . ? B12 H12 1.089(15) . ? B13 H13 1.109(15) . ? C11 H11A 0.9800 . ? C11 H11B 0.9800 . ? C11 H11C 0.9800 . ? C21 H21A 0.9800 . ? C21 H21B 0.9800 . ? C21 H21C 0.9800 . ? C40 C41 1.4125(14) . ? C40 C45 1.4172(14) . ? C40 C47 1.5099(13) . ? C41 C42 1.4151(14) . ? C41 H41 1.0000 . ? C42 C43 1.4081(15) . ? C42 H42 1.0000 . ? C43 C44 1.4150(15) . ? C43 C46 1.5005(14) . ? C44 C45 1.4147(14) . ? C44 H44 1.0000 . ? C45 H45 1.0000 . ? C46 H46A 0.9800 . ? C46 H46B 0.9800 . ? C46 H46C 0.9800 . ? C47 C48A 1.5176(16) . ? C47 C49 1.5328(14) . ? C47 H47 1.0000 . ? C48A H48A 0.9800 . ? C48A H48B 0.9800 . ? C48A H48C 0.9800 . ? C49 H49A 0.9800 . ? C49 H49B 0.9800 . ? C49 H49C 0.9800 . ? C1S Cl1 1.7664(13) . ? C1S Cl2 1.7678(14) . ? C1S H1S1 0.9900 . ? C1S H1S2 0.9900 . ? 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 Ru4 C1 38.91(4) . . ? C2 Ru4 C45 162.59(4) . . ? C1 Ru4 C45 158.00(4) . . ? C2 Ru4 C44 154.48(4) . . ? C1 Ru4 C44 121.54(4) . . ? C45 Ru4 C44 37.34(4) . . ? C2 Ru4 C41 100.78(4) . . ? C1 Ru4 C41 123.95(4) . . ? C45 Ru4 C41 65.66(4) . . ? C44 Ru4 C41 77.47(4) . . ? C2 Ru4 C42 98.12(4) . . ? C1 Ru4 C42 99.57(4) . . ? C45 Ru4 C42 77.55(4) . . ? C44 Ru4 C42 65.15(4) . . ? C41 Ru4 C42 36.39(3) . . ? C2 Ru4 B7 99.85(4) . . ? C1 Ru4 B7 84.51(4) . . ? C45 Ru4 B7 89.68(4) . . ? C44 Ru4 B7 92.14(4) . . ? C41 Ru4 B7 151.13(4) . . ? C42 Ru4 B7 155.65(4) . . ? C2 Ru4 B3 76.03(4) . . ? C1 Ru4 B3 43.20(4) . . ? C45 Ru4 B3 120.56(4) . . ? C44 Ru4 B3 96.69(4) . . ? C41 Ru4 B3 159.65(4) . . ? C42 Ru4 B3 123.49(4) . . ? B7 Ru4 B3 47.04(4) . . ? C2 Ru4 B10 84.66(4) . . ? C1 Ru4 B10 99.14(4) . . ? C45 Ru4 B10 91.81(4) . . ? C44 Ru4 B10 119.19(4) . . ? C41 Ru4 B10 116.77(4) . . ? C42 Ru4 B10 153.14(4) . . ? B7 Ru4 B10 45.84(4) . . ? B3 Ru4 B10 83.20(4) . . ? C2 Ru4 C40 126.05(4) . . ? C1 Ru4 C40 159.57(4) . . ? C45 Ru4 C40 36.80(4) . . ? C44 Ru4 C40 66.43(4) . . ? C41 Ru4 C40 36.20(3) . . ? C42 Ru4 C40 65.45(4) . . ? B7 Ru4 C40 114.98(4) . . ? B3 Ru4 C40 156.76(4) . . ? B10 Ru4 C40 91.22(4) . . ? C2 Ru4 B6 43.08(4) . . ? C1 Ru4 B6 75.31(4) . . ? C45 Ru4 B6 125.11(4) . . ? C44 Ru4 B6 162.16(4) . . ? C41 Ru4 B6 98.39(4) . . ? C42 Ru4 B6 121.05(4) . . ? B7 Ru4 B6 83.26(4) . . ? B3 Ru4 B6 92.75(4) . . ? B10 Ru4 B6 47.01(4) . . ? C40 Ru4 B6 99.89(4) . . ? C2 Ru4 C43 119.51(4) . . ? C1 Ru4 C43 98.52(4) . . ? C45 Ru4 C43 66.22(4) . . ? C44 Ru4 C43 36.39(4) . . ? C41 Ru4 C43 65.21(4) . . ? C42 Ru4 C43 35.86(4) . . ? B7 Ru4 C43 119.90(4) . . ? B3 Ru4 C43 98.47(4) . . ? B10 Ru4 C43 155.57(4) . . ? C40 Ru4 C43 77.62(4) . . ? B6 Ru4 C43 155.79(4) . . ? C2 C1 C11 118.71(9) . . ? C2 C1 B3 124.54(8) . . ? C11 C1 B3 116.04(8) . . ? C2 C1 B5 99.45(7) . . ? C11 C1 B5 114.86(8) . . ? B3 C1 B5 63.97(6) . . ? C2 C1 Ru4 69.91(5) . . ? C11 C1 Ru4 126.27(7) . . ? B3 C1 Ru4 71.61(5) . . ? B5 C1 Ru4 115.26(6) . . ? C1 C2 C21 119.10(8) . . ? C1 C2 B6 124.41(8) . . ? C21 C2 B6 116.11(8) . . ? C1 C2 B9 96.32(7) . . ? C21 C2 B9 116.39(8) . . ? B6 C2 B9 63.75(6) . . ? C1 C2 Ru4 71.18(5) . . ? C21 C2 Ru4 125.52(7) . . ? B6 C2 Ru4 72.49(5) . . ? B9 C2 Ru4 114.87(6) . . ? C1 B3 B8 117.62(8) . . ? C1 B3 B7 119.74(8) . . ? B8 B3 B7 60.02(6) . . ? C1 B3 B5 62.21(6) . . ? B8 B3 B5 59.60(6) . . ? B7 B3 B5 105.23(7) . . ? C1 B3 Ru4 65.19(5) . . ? B8 B3 Ru4 116.86(6) . . ? B7 B3 Ru4 66.25(5) . . ? B5 B3 Ru4 109.66(6) . . ? C1 B3 H3 110.8(8) . . ? B8 B3 H3 116.3(8) . . ? B7 B3 H3 123.3(8) . . ? B5 B3 H3 120.4(8) . . ? Ru4 B3 H3 119.8(8) . . ? B11 B5 B8 60.55(6) . . ? B11 B5 C1 125.23(8) . . ? B8 B5 C1 108.45(7) . . ? B11 B5 B3 108.12(7) . . ? B8 B5 B3 58.11(6) . . ? C1 B5 B3 53.82(6) . . ? B11 B5 B9 56.13(6) . . ? B8 B5 B9 105.53(7) . . ? C1 B5 B9 81.32(6) . . ? B3 B5 B9 111.27(7) . . ? B11 B5 H5 121.9(8) . . ? B8 B5 H5 125.4(8) . . ? C1 B5 H5 107.8(8) . . ? B3 B5 H5 122.5(8) . . ? B9 B5 H5 119.1(8) . . ? C2 B6 B12 118.50(8) . . ? C2 B6 B10 119.76(8) . . ? B12 B6 B10 59.78(6) . . ? C2 B6 B9 62.84(6) . . ? B12 B6 B9 59.74(6) . . ? B10 B6 B9 104.84(8) . . ? C2 B6 Ru4 64.43(5) . . ? B12 B6 Ru4 116.55(7) . . ? B10 B6 Ru4 66.32(5) . . ? B9 B6 Ru4 108.81(6) . . ? C2 B6 H6 110.5(8) . . ? B12 B6 H6 115.9(8) . . ? B10 B6 H6 123.6(8) . . ? B9 B6 H6 120.3(8) . . ? Ru4 B6 H6 120.7(8) . . ? B10 B7 B13 59.92(6) . . ? B10 B7 B8 108.46(7) . . ? B13 B7 B8 59.40(6) . . ? B10 B7 B3 115.04(8) . . ? B13 B7 B3 109.13(7) . . ? B8 B7 B3 58.31(6) . . ? B10 B7 Ru4 67.36(5) . . ? B13 B7 Ru4 118.28(7) . . ? B8 B7 Ru4 115.86(6) . . ? B3 B7 Ru4 66.72(5) . . ? B10 B7 H7 122.8(8) . . ? B13 B7 H7 119.8(8) . . ? B8 B7 H7 118.1(8) . . ? B3 B7 H7 116.9(8) . . ? Ru4 B7 H7 114.4(8) . . ? B3 B8 B13 112.50(8) . . ? B3 B8 B11 110.04(8) . . ? B13 B8 B11 60.26(6) . . ? B3 B8 B5 62.29(6) . . ? B13 B8 B5 109.07(8) . . ? B11 B8 B5 58.73(6) . . ? B3 B8 B7 61.66(6) . . ? B13 B8 B7 60.05(6) . . ? B11 B8 B7 106.36(8) . . ? B5 B8 B7 108.48(8) . . ? B3 B8 H8 118.1(8) . . ? B13 B8 H8 119.6(8) . . ? B11 B8 H8 123.3(8) . . ? B5 B8 H8 122.3(8) . . ? B7 B8 H8 121.5(8) . . ? B11 B9 B12 60.37(6) . . ? B11 B9 C2 126.31(8) . . ? B12 B9 C2 108.22(7) . . ? B11 B9 B6 108.38(8) . . ? B12 B9 B6 58.13(6) . . ? C2 B9 B6 53.42(5) . . ? B11 B9 B5 56.27(6) . . ? B12 B9 B5 105.81(8) . . ? C2 B9 B5 82.91(6) . . ? B6 B9 B5 112.45(7) . . ? B11 B9 H9 122.3(8) . . ? B12 B9 H9 126.5(8) . . ? C2 B9 H9 106.4(8) . . ? B6 B9 H9 122.1(8) . . ? B5 B9 H9 117.9(8) . . ? B7 B10 B13 60.19(6) . . ? B7 B10 B12 108.58(8) . . ? B13 B10 B12 59.49(6) . . ? B7 B10 B6 114.79(7) . . ? B13 B10 B6 109.25(7) . . ? B12 B10 B6 58.32(6) . . ? B7 B10 Ru4 66.80(5) . . ? B13 B10 Ru4 118.03(6) . . ? B12 B10 Ru4 115.67(6) . . ? B6 B10 Ru4 66.68(5) . . ? B7 B10 H10 121.9(8) . . ? B13 B10 H10 119.0(8) . . ? B12 B10 H10 118.6(8) . . ? B6 B10 H10 117.9(8) . . ? Ru4 B10 H10 114.9(8) . . ? B9 B11 B5 67.60(7) . . ? B9 B11 B12 61.00(6) . . ? B5 B11 B12 115.29(8) . . ? B9 B11 B13 110.00(8) . . ? B5 B11 B13 110.07(8) . . ? B12 B11 B13 59.51(6) . . ? B9 B11 B8 114.68(8) . . ? B5 B11 B8 60.71(6) . . ? B12 B11 B8 109.65(8) . . ? B13 B11 B8 59.48(6) . . ? B9 B11 H11 116.0(8) . . ? B5 B11 H11 115.5(8) . . ? B12 B11 H11 120.8(8) . . ? B13 B11 H11 124.1(8) . . ? B8 B11 H11 120.6(8) . . ? B6 B12 B13 112.65(8) . . ? B6 B12 B11 110.25(8) . . ? B13 B12 B11 60.37(6) . . ? B6 B12 B10 61.90(6) . . ? B13 B12 B10 59.95(6) . . ? B11 B12 B10 106.51(8) . . ? B6 B12 B9 62.13(6) . . ? B13 B12 B9 108.76(8) . . ? B11 B12 B9 58.63(6) . . ? B10 B12 B9 108.20(7) . . ? B6 B12 H12 117.3(8) . . ? B13 B12 H12 121.4(8) . . ? B11 B12 H12 122.3(8) . . ? B10 B12 H12 123.4(8) . . ? B9 B12 H12 120.3(8) . . ? B12 B13 B8 110.82(8) . . ? B12 B13 B10 60.56(6) . . ? B8 B13 B10 109.37(7) . . ? B12 B13 B7 109.20(8) . . ? B8 B13 B7 60.55(6) . . ? B10 B13 B7 59.89(6) . . ? B12 B13 B11 60.13(6) . . ? B8 B13 B11 60.26(6) . . ? B10 B13 B11 106.80(8) . . ? B7 B13 B11 106.75(7) . . ? B12 B13 H13 120.2(8) . . ? B8 B13 H13 120.2(8) . . ? B10 B13 H13 121.4(8) . . ? B7 B13 H13 121.6(8) . . ? B11 B13 H13 123.4(8) . . ? C1 C11 H11A 109.5 . . ? C1 C11 H11B 109.5 . . ? H11A C11 H11B 109.5 . . ? C1 C11 H11C 109.5 . . ? H11A C11 H11C 109.5 . . ? H11B C11 H11C 109.5 . . ? C2 C21 H21A 109.5 . . ? C2 C21 H21B 109.5 . . ? H21A C21 H21B 109.5 . . ? C2 C21 H21C 109.5 . . ? H21A C21 H21C 109.5 . . ? H21B C21 H21C 109.5 . . ? C41 C40 C45 117.55(9) . . ? C41 C40 C47 123.07(9) . . ? C45 C40 C47 119.38(9) . . ? C41 C40 Ru4 71.13(5) . . ? C45 C40 Ru4 68.35(5) . . ? C47 C40 Ru4 132.37(6) . . ? C40 C41 C42 121.00(9) . . ? C40 C41 Ru4 72.68(5) . . ? C42 C41 Ru4 72.02(5) . . ? C40 C41 H41 119.1 . . ? C42 C41 H41 119.1 . . ? Ru4 C41 H41 119.1 . . ? C43 C42 C41 121.35(9) . . ? C43 C42 Ru4 73.44(5) . . ? C41 C42 Ru4 71.59(5) . . ? C43 C42 H42 118.9 . . ? C41 C42 H42 118.9 . . ? Ru4 C42 H42 118.9 . . ? C42 C43 C44 117.78(9) . . ? C42 C43 C46 121.08(9) . . ? C44 C43 C46 121.13(10) . . ? C42 C43 Ru4 70.70(5) . . ? C44 C43 Ru4 68.55(5) . . ? C46 C43 Ru4 131.25(7) . . ? C45 C44 C43 120.88(9) . . ? C45 C44 Ru4 70.52(5) . . ? C43 C44 Ru4 75.06(6) . . ? C45 C44 H44 119.3 . . ? C43 C44 H44 119.3 . . ? Ru4 C44 H44 119.3 . . ? C44 C45 C40 121.20(9) . . ? C44 C45 Ru4 72.13(5) . . ? C40 C45 Ru4 74.84(5) . . ? C44 C45 H45 119.2 . . ? C40 C45 H45 119.2 . . ? Ru4 C45 H45 119.2 . . ? C43 C46 H46A 109.5 . . ? C43 C46 H46B 109.5 . . ? H46A C46 H46B 109.5 . . ? C43 C46 H46C 109.5 . . ? H46A C46 H46C 109.5 . . ? H46B C46 H46C 109.5 . . ? C40 C47 C48A 113.77(9) . . ? C40 C47 C49 108.29(8) . . ? C48A C47 C49 110.59(9) . . ? C40 C47 H47 108.0 . . ? C48A C47 H47 108.0 . . ? C49 C47 H47 108.0 . . ? C47 C48A H48A 109.5 . . ? C47 C48A H48B 109.5 . . ? H48A C48A H48B 109.5 . . ? C47 C48A H48C 109.5 . . ? H48A C48A H48C 109.5 . . ? H48B C48A H48C 109.5 . . ? C47 C49 H49A 109.5 . . ? C47 C49 H49B 109.5 . . ? H49A C49 H49B 109.5 . . ? C47 C49 H49C 109.5 . . ? H49A C49 H49C 109.5 . . ? H49B C49 H49C 109.5 . . ? Cl1 C1S Cl2 111.38(7) . . ? Cl1 C1S H1S1 109.4 . . ? Cl2 C1S H1S1 109.4 . . ? Cl1 C1S H1S2 109.4 . . ? Cl2 C1S H1S2 109.4 . . ? H1S1 C1S H1S2 108.0 . . ? _diffrn_measured_fraction_theta_max 0.839 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 0.962 _refine_diff_density_min -0.946 _refine_diff_density_rms 0.085 # Attachment '- compound 4.cif' data_x82350 _database_code_depnum_ccdc_archive 'CCDC 887363' #TrackingRef '- compound 4.cif' _audit_update_record ; 2011-02-08 # Formatted by publCIF ; _audit_creation_method SHELXL-97 _chemical_name_systematic ? _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C14 H30 B10 Ru' _chemical_formula_sum 'C14 H30 B10 Ru' _chemical_formula_weight 407.55 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)/n _symmetry_space_group_name_Hall '-P 2yn' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 8.5142(8) _cell_length_b 25.954(2) _cell_length_c 9.0339(9) _cell_angle_alpha 90.00 _cell_angle_beta 105.539(4) _cell_angle_gamma 90.00 _cell_volume 1923.3(3) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 9981 _cell_measurement_theta_min 2.60 _cell_measurement_theta_max 36.87 _exptl_crystal_description block _exptl_crystal_colour yellow _exptl_crystal_size_max 0.60 _exptl_crystal_size_mid 0.42 _exptl_crystal_size_min 0.32 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.407 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 832 _exptl_absorpt_coefficient_mu 0.808 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.6427 _exptl_absorpt_correction_T_max 0.7820 _exptl_absorpt_process_details 'SADABS, Bruker (2004)' _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 54566 _diffrn_reflns_av_R_equivalents 0.0450 _diffrn_reflns_av_sigmaI/netI 0.0300 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -42 _diffrn_reflns_limit_k_max 43 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_limit_l_max 11 _diffrn_reflns_theta_min 2.82 _diffrn_reflns_theta_max 37.34 _reflns_number_total 9253 _reflns_number_gt 8484 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker APEX' _computing_cell_refinement 'Bruker APEX' _computing_data_reduction 'Bruker APEX' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _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^)+(0.0104P)^2^+0.9004P] 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 9253 _refine_ls_number_parameters 261 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0270 _refine_ls_R_factor_gt 0.0230 _refine_ls_wR_factor_ref 0.0517 _refine_ls_wR_factor_gt 0.0503 _refine_ls_goodness_of_fit_ref 1.088 _refine_ls_restrained_S_all 1.088 _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 Ru4 Ru 0.416626(9) 0.118502(3) 0.115400(8) 0.00736(2) Uani 1 1 d . . . B2 B 0.39320(14) 0.19924(4) 0.00896(12) 0.01162(17) Uani 1 1 d . . . H2 H 0.4443(17) 0.2334(5) 0.0714(16) 0.014 Uiso 1 1 d . . . B3 B 0.15523(14) 0.12558(4) -0.04705(13) 0.01327(18) Uani 1 1 d . . . H3 H 0.0447(19) 0.1132(5) -0.0222(18) 0.016 Uiso 1 1 d . . . B5 B 0.19141(14) 0.18577(4) -0.16928(13) 0.01341(18) Uani 1 1 d . . . H5 H 0.0969(18) 0.2164(6) -0.2037(17) 0.016 Uiso 1 1 d . . . B7 B 0.28385(14) 0.07786(4) -0.10535(13) 0.01284(18) Uani 1 1 d . . . H7 H 0.2512(18) 0.0373(6) -0.0935(17) 0.015 Uiso 1 1 d . . . B8 B 0.15287(15) 0.11775(4) -0.24482(13) 0.01469(19) Uani 1 1 d . . . H8 H 0.0353(19) 0.1063(6) -0.3175(18) 0.018 Uiso 1 1 d . . . B9 B 0.40243(14) 0.20055(4) -0.18856(12) 0.01265(18) Uani 1 1 d . . . H9 H 0.4481(18) 0.2379(6) -0.2127(16) 0.015 Uiso 1 1 d . . . B10 B 0.48934(14) 0.09748(4) -0.09642(12) 0.01177(17) Uani 1 1 d . . . H10 H 0.5964(17) 0.0720(6) -0.0717(17) 0.014 Uiso 1 1 d . . . B11 B 0.27095(15) 0.16024(4) -0.31934(12) 0.01382(18) Uani 1 1 d . . . H11 H 0.2193(18) 0.1758(6) -0.4375(17) 0.017 Uiso 1 1 d . . . B12 B 0.48092(14) 0.14428(4) -0.24463(12) 0.01353(18) Uani 1 1 d . . . H12 H 0.5761(18) 0.1463(6) -0.3047(17) 0.016 Uiso 1 1 d . . . B13 B 0.33418(15) 0.09468(4) -0.27555(12) 0.01413(19) Uani 1 1 d . . . H13 H 0.3366(18) 0.0649(6) -0.3627(17) 0.017 Uiso 1 1 d . . . C1 C 0.23462(12) 0.17610(4) 0.03141(11) 0.01138(15) Uani 1 1 d . . . C11 C 0.14744(14) 0.20694(4) 0.12807(12) 0.01760(19) Uani 1 1 d . . . H11A H 0.0753 0.2322 0.0630 0.026 Uiso 1 1 calc R . . H11B H 0.2279 0.2249 0.2099 0.026 Uiso 1 1 calc R . . H11C H 0.0828 0.1836 0.1737 0.026 Uiso 1 1 calc R . . C6 C 0.52751(12) 0.16153(4) -0.05726(11) 0.01062(15) Uani 1 1 d . . . C61 C 0.70381(13) 0.17910(4) 0.00509(12) 0.01686(18) Uani 1 1 d . . . H61A H 0.7718 0.1496 0.0501 0.025 Uiso 1 1 calc R . . H61B H 0.7100 0.2055 0.0840 0.025 Uiso 1 1 calc R . . H61C H 0.7429 0.1935 -0.0788 0.025 Uiso 1 1 calc R . . C40 C 0.35500(12) 0.05655(4) 0.26856(10) 0.01070(15) Uani 1 1 d . . . C41 C 0.34364(13) 0.10592(4) 0.33199(11) 0.01237(16) Uani 1 1 d . . . H41 H 0.2345 0.1185 0.3381 0.015 Uiso 1 1 calc R . . C42 C 0.47700(13) 0.14077(4) 0.36540(11) 0.01376(16) Uani 1 1 d . . . H42 H 0.4592 0.1771 0.3937 0.017 Uiso 1 1 calc R . . C43 C 0.62714(13) 0.12704(4) 0.33893(11) 0.01413(17) Uani 1 1 d . . . C44 C 0.63561(12) 0.07944(4) 0.26448(11) 0.01279(16) Uani 1 1 d . . . H44 H 0.7310 0.0725 0.2226 0.015 Uiso 1 1 calc R . . C45 C 0.50154(12) 0.04484(3) 0.22882(11) 0.01113(15) Uani 1 1 d . . . H45 H 0.5058 0.0137 0.1646 0.013 Uiso 1 1 calc R . . C46 C 0.77273(15) 0.16180(5) 0.39066(14) 0.0228(2) Uani 1 1 d . . . H46A H 0.8537 0.1528 0.3356 0.034 Uiso 1 1 calc R . . H46B H 0.8207 0.1575 0.5014 0.034 Uiso 1 1 calc R . . H46C H 0.7387 0.1977 0.3687 0.034 Uiso 1 1 calc R . . C47 C 0.22095(13) 0.01662(4) 0.24476(12) 0.01451(17) Uani 1 1 d . . . H47 H 0.2031 0.0019 0.1393 0.017 Uiso 1 1 calc R . . C48 C 0.28050(14) -0.02683(4) 0.36198(13) 0.01862(19) Uani 1 1 d . . . H48A H 0.3843 -0.0403 0.3511 0.028 Uiso 1 1 calc R . . H48B H 0.1994 -0.0546 0.3434 0.028 Uiso 1 1 calc R . . H48C H 0.2957 -0.0133 0.4662 0.028 Uiso 1 1 calc R . . C49 C 0.05852(14) 0.03763(5) 0.26029(16) 0.0246(2) Uani 1 1 d . . . H49A H 0.0721 0.0504 0.3651 0.037 Uiso 1 1 calc R . . H49B H -0.0233 0.0101 0.2385 0.037 Uiso 1 1 calc R . . H49C H 0.0225 0.0659 0.1872 0.037 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 Ru4 0.00816(3) 0.00701(3) 0.00657(3) 0.00014(2) 0.00138(2) 0.00033(2) B2 0.0154(5) 0.0092(4) 0.0102(4) 0.0002(3) 0.0035(4) 0.0009(3) B3 0.0105(4) 0.0153(4) 0.0130(4) 0.0020(3) 0.0013(4) 0.0001(3) B5 0.0137(5) 0.0144(4) 0.0113(4) 0.0026(3) 0.0019(4) 0.0033(4) B7 0.0152(5) 0.0113(4) 0.0106(4) -0.0007(3) 0.0011(4) -0.0012(3) B8 0.0150(5) 0.0157(5) 0.0108(4) 0.0006(3) -0.0010(4) -0.0011(4) B9 0.0161(5) 0.0111(4) 0.0110(4) 0.0018(3) 0.0040(4) 0.0008(3) B10 0.0145(5) 0.0107(4) 0.0101(4) -0.0004(3) 0.0032(3) 0.0023(3) B11 0.0168(5) 0.0144(4) 0.0096(4) 0.0015(3) 0.0024(4) 0.0017(4) B12 0.0166(5) 0.0144(4) 0.0107(4) 0.0011(3) 0.0056(4) 0.0018(4) B13 0.0197(5) 0.0129(4) 0.0089(4) -0.0015(3) 0.0022(4) 0.0011(4) C1 0.0119(4) 0.0126(4) 0.0095(3) 0.0018(3) 0.0027(3) 0.0047(3) C11 0.0192(5) 0.0192(4) 0.0163(4) 0.0005(4) 0.0080(4) 0.0077(4) C6 0.0110(4) 0.0110(3) 0.0103(3) 0.0008(3) 0.0035(3) -0.0001(3) C61 0.0126(4) 0.0207(5) 0.0172(4) 0.0016(4) 0.0037(4) -0.0029(3) C40 0.0122(4) 0.0110(3) 0.0087(3) 0.0020(3) 0.0023(3) 0.0000(3) C41 0.0160(4) 0.0130(4) 0.0087(3) 0.0011(3) 0.0042(3) 0.0016(3) C42 0.0204(5) 0.0112(4) 0.0080(3) -0.0004(3) 0.0009(3) -0.0005(3) C43 0.0155(4) 0.0131(4) 0.0103(4) 0.0031(3) -0.0024(3) -0.0032(3) C44 0.0103(4) 0.0144(4) 0.0123(4) 0.0045(3) 0.0007(3) 0.0012(3) C45 0.0121(4) 0.0093(3) 0.0117(4) 0.0025(3) 0.0026(3) 0.0014(3) C46 0.0209(5) 0.0221(5) 0.0190(5) 0.0044(4) -0.0054(4) -0.0103(4) C47 0.0141(4) 0.0154(4) 0.0137(4) 0.0018(3) 0.0031(3) -0.0043(3) C48 0.0208(5) 0.0140(4) 0.0219(5) 0.0046(4) 0.0070(4) -0.0028(4) C49 0.0134(5) 0.0280(6) 0.0326(6) 0.0107(5) 0.0065(4) -0.0014(4) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ru4 C1 2.1404(9) . ? Ru4 C45 2.1979(9) . ? Ru4 C41 2.2300(9) . ? Ru4 C44 2.2299(10) . ? Ru4 B10 2.2311(11) . ? Ru4 C42 2.2532(10) . ? Ru4 B7 2.2715(11) . ? Ru4 C40 2.2724(9) . ? Ru4 B2 2.2919(11) . ? Ru4 C6 2.3152(9) . ? Ru4 B3 2.3218(12) . ? Ru4 C43 2.3239(10) . ? B2 C1 1.5400(15) . ? B2 C6 1.7292(14) . ? B2 B9 1.8073(15) . ? B2 B5 2.0456(16) . ? B2 H2 1.078(14) . ? B3 C1 1.5562(15) . ? B3 B8 1.7929(16) . ? B3 B7 1.8220(16) . ? B3 B5 1.9841(16) . ? B3 H3 1.074(15) . ? B5 C1 1.7686(14) . ? B5 B11 1.7965(16) . ? B5 B8 1.8893(16) . ? B5 B9 1.8903(16) . ? B5 H5 1.114(14) . ? B7 B13 1.7583(16) . ? B7 B8 1.7749(16) . ? B7 B10 1.8031(16) . ? B7 H7 1.101(14) . ? B8 B11 1.7443(17) . ? B8 B13 1.7460(17) . ? B8 H8 1.081(15) . ? B9 C6 1.7000(14) . ? B9 B12 1.7370(16) . ? B9 B11 1.7420(16) . ? B9 H9 1.088(14) . ? B10 C6 1.7125(14) . ? B10 B12 1.7950(15) . ? B10 B13 1.7955(16) . ? B10 H10 1.099(14) . ? B11 B12 1.7823(17) . ? B11 B13 1.7964(16) . ? B11 H11 1.116(15) . ? B12 C6 1.6921(14) . ? B12 B13 1.7632(17) . ? B12 H12 1.091(15) . ? B13 H13 1.108(15) . ? C1 C11 1.5171(13) . ? C11 H11A 0.9800 . ? C11 H11B 0.9800 . ? C11 H11C 0.9800 . ? C6 C61 1.5249(14) . ? C61 H61A 0.9800 . ? C61 H61B 0.9800 . ? C61 H61C 0.9800 . ? C40 C41 1.4174(13) . ? C40 C45 1.4206(13) . ? C40 C47 1.5137(14) . ? C41 C42 1.4195(14) . ? C41 H41 1.0000 . ? C42 C43 1.4079(15) . ? C42 H42 1.0000 . ? C43 C44 1.4177(14) . ? C43 C46 1.5029(15) . ? C44 C45 1.4200(14) . ? C44 H44 1.0000 . ? C45 H45 1.0000 . ? C46 H46A 0.9800 . ? C46 H46B 0.9800 . ? C46 H46C 0.9800 . ? C47 C49 1.5276(16) . ? C47 C48 1.5372(15) . ? C47 H47 1.0000 . ? C48 H48A 0.9800 . ? C48 H48B 0.9800 . ? C48 H48C 0.9800 . ? C49 H49A 0.9800 . ? C49 H49B 0.9800 . ? C49 H49C 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 C1 Ru4 C45 152.77(4) . . ? C1 Ru4 C41 93.89(4) . . ? C45 Ru4 C41 66.28(4) . . ? C1 Ru4 C44 160.12(4) . . ? C45 Ru4 C44 37.40(4) . . ? C41 Ru4 C44 77.76(4) . . ? C1 Ru4 B10 101.99(4) . . ? C45 Ru4 B10 93.14(4) . . ? C41 Ru4 B10 157.42(4) . . ? C44 Ru4 B10 91.58(4) . . ? C1 Ru4 C42 97.20(4) . . ? C45 Ru4 C42 78.33(4) . . ? C41 Ru4 C42 36.91(4) . . ? C44 Ru4 C42 65.29(4) . . ? B10 Ru4 C42 151.79(4) . . ? C1 Ru4 B7 82.55(4) . . ? C45 Ru4 B7 91.69(4) . . ? C41 Ru4 B7 120.81(4) . . ? C44 Ru4 B7 117.26(4) . . ? B10 Ru4 B7 47.20(4) . . ? C42 Ru4 B7 157.72(4) . . ? C1 Ru4 C40 116.53(4) . . ? C45 Ru4 C40 37.01(3) . . ? C41 Ru4 C40 36.68(3) . . ? C44 Ru4 C40 66.59(3) . . ? B10 Ru4 C40 120.77(4) . . ? C42 Ru4 C40 66.37(3) . . ? B7 Ru4 C40 93.68(4) . . ? C1 Ru4 B2 40.48(4) . . ? C45 Ru4 B2 166.33(4) . . ? C41 Ru4 B2 119.25(4) . . ? C44 Ru4 B2 129.33(4) . . ? B10 Ru4 B2 82.92(4) . . ? C42 Ru4 B2 99.02(4) . . ? B7 Ru4 B2 95.13(4) . . ? C40 Ru4 B2 153.39(4) . . ? C1 Ru4 C6 79.13(3) . . ? C45 Ru4 C6 126.23(3) . . ? C41 Ru4 C6 157.15(3) . . ? C44 Ru4 C6 101.55(3) . . ? B10 Ru4 C6 44.21(4) . . ? C42 Ru4 C6 121.79(4) . . ? B7 Ru4 C6 80.18(4) . . ? C40 Ru4 C6 162.52(3) . . ? B2 Ru4 C6 44.09(4) . . ? C1 Ru4 B3 40.57(4) . . ? C45 Ru4 B3 120.22(4) . . ? C41 Ru4 B3 96.95(4) . . ? C44 Ru4 B3 157.30(4) . . ? B10 Ru4 B3 85.21(4) . . ? C42 Ru4 B3 122.41(4) . . ? B7 Ru4 B3 46.72(4) . . ? C40 Ru4 B3 95.87(4) . . ? B2 Ru4 B3 72.63(4) . . ? C6 Ru4 B3 91.77(4) . . ? C1 Ru4 C43 123.92(4) . . ? C45 Ru4 C43 66.24(4) . . ? C41 Ru4 C43 65.35(4) . . ? C44 Ru4 C43 36.20(4) . . ? B10 Ru4 C43 116.23(4) . . ? C42 Ru4 C43 35.79(4) . . ? B7 Ru4 C43 153.35(4) . . ? C40 Ru4 C43 77.79(3) . . ? B2 Ru4 C43 103.74(4) . . ? C6 Ru4 C43 100.41(4) . . ? B3 Ru4 C43 158.02(4) . . ? C1 B2 C6 120.61(8) . . ? C1 B2 B9 114.14(8) . . ? C6 B2 B9 57.41(6) . . ? C1 B2 B5 57.04(6) . . ? C6 B2 B5 97.17(7) . . ? B9 B2 B5 58.37(6) . . ? C1 B2 Ru4 64.46(5) . . ? C6 B2 Ru4 68.67(5) . . ? B9 B2 Ru4 114.17(6) . . ? B5 B2 Ru4 97.72(5) . . ? C1 B2 H2 119.8(8) . . ? C6 B2 H2 115.8(8) . . ? B9 B2 H2 112.5(8) . . ? B5 B2 H2 133.5(8) . . ? Ru4 B2 H2 123.7(8) . . ? C1 B3 B8 115.91(8) . . ? C1 B3 B7 118.88(8) . . ? B8 B3 B7 58.81(6) . . ? C1 B3 B5 58.46(6) . . ? B8 B3 B5 59.77(6) . . ? B7 B3 B5 100.33(7) . . ? C1 B3 Ru4 63.44(5) . . ? B8 B3 Ru4 111.95(7) . . ? B7 B3 Ru4 65.19(5) . . ? B5 B3 Ru4 98.55(6) . . ? C1 B3 H3 117.0(8) . . ? B8 B3 H3 113.5(8) . . ? B7 B3 H3 119.1(8) . . ? B5 B3 H3 128.8(8) . . ? Ru4 B3 H3 126.1(8) . . ? C1 B5 B11 134.77(8) . . ? C1 B5 B8 101.89(7) . . ? B11 B5 B8 56.43(6) . . ? C1 B5 B9 100.45(7) . . ? B11 B5 B9 56.33(6) . . ? B8 B5 B9 103.52(7) . . ? C1 B5 B3 48.58(5) . . ? B11 B5 B3 106.01(7) . . ? B8 B5 B3 55.08(6) . . ? B9 B5 B3 120.27(7) . . ? C1 B5 B2 46.93(5) . . ? B11 B5 B2 104.48(7) . . ? B8 B5 B2 118.17(7) . . ? B9 B5 B2 54.49(5) . . ? B3 B5 B2 85.38(6) . . ? C1 B5 H5 108.9(8) . . ? B11 B5 H5 116.3(8) . . ? B8 B5 H5 121.6(8) . . ? B9 B5 H5 117.5(8) . . ? B3 B5 H5 120.6(8) . . ? B2 B5 H5 119.3(8) . . ? B13 B7 B8 59.23(7) . . ? B13 B7 B10 60.54(6) . . ? B8 B7 B10 106.54(8) . . ? B13 B7 B3 112.96(8) . . ? B8 B7 B3 59.78(6) . . ? B10 B7 B3 116.50(8) . . ? B13 B7 Ru4 118.15(7) . . ? B8 B7 Ru4 115.00(7) . . ? B10 B7 Ru4 65.22(5) . . ? B3 B7 Ru4 68.09(5) . . ? B13 B7 H7 116.7(8) . . ? B8 B7 H7 120.0(8) . . ? B10 B7 H7 122.2(8) . . ? B3 B7 H7 115.8(8) . . ? Ru4 B7 H7 116.0(8) . . ? B11 B8 B13 61.95(7) . . ? B11 B8 B7 108.98(8) . . ? B13 B8 B7 59.91(6) . . ? B11 B8 B3 117.34(8) . . ? B13 B8 B3 115.02(8) . . ? B7 B8 B3 61.42(6) . . ? B11 B8 B5 59.10(6) . . ? B13 B8 B5 107.61(8) . . ? B7 B8 B5 105.86(8) . . ? B3 B8 B5 65.15(6) . . ? B11 B8 H8 118.3(8) . . ? B13 B8 H8 121.6(8) . . ? B7 B8 H8 125.1(8) . . ? B3 B8 H8 113.4(8) . . ? B5 B8 H8 121.2(8) . . ? C6 B9 B12 58.97(6) . . ? C6 B9 B11 106.51(8) . . ? B12 B9 B11 61.63(7) . . ? C6 B9 B2 58.99(6) . . ? B12 B9 B2 113.21(8) . . ? B11 B9 B2 117.93(8) . . ? C6 B9 B5 104.36(7) . . ? B12 B9 B5 107.80(8) . . ? B11 B9 B5 59.12(6) . . ? B2 B9 B5 67.13(6) . . ? C6 B9 H9 118.7(8) . . ? B12 B9 H9 120.3(8) . . ? B11 B9 H9 126.8(8) . . ? B2 B9 H9 109.1(8) . . ? B5 B9 H9 126.8(8) . . ? C6 B10 B12 57.63(6) . . ? C6 B10 B13 106.17(7) . . ? B12 B10 B13 58.82(6) . . ? C6 B10 B7 114.30(7) . . ? B12 B10 B7 108.26(8) . . ? B13 B10 B7 58.50(6) . . ? C6 B10 Ru4 70.51(5) . . ? B12 B10 Ru4 120.63(6) . . ? B13 B10 Ru4 118.47(7) . . ? B7 B10 Ru4 67.58(5) . . ? C6 B10 H10 116.1(8) . . ? B12 B10 H10 115.1(8) . . ? B13 B10 H10 121.9(8) . . ? B7 B10 H10 125.5(8) . . ? Ru4 B10 H10 112.2(8) . . ? B9 B11 B8 116.74(8) . . ? B9 B11 B12 59.04(6) . . ? B8 B11 B12 109.29(8) . . ? B9 B11 B5 64.56(7) . . ? B8 B11 B5 64.48(7) . . ? B12 B11 B5 110.04(8) . . ? B9 B11 B13 108.62(8) . . ? B8 B11 B13 59.07(7) . . ? B12 B11 B13 59.03(7) . . ? B5 B11 B13 109.54(8) . . ? B9 B11 H11 116.6(8) . . ? B8 B11 H11 118.6(8) . . ? B12 B11 H11 123.0(8) . . ? B5 B11 H11 117.2(8) . . ? B13 B11 H11 124.9(8) . . ? C6 B12 B9 59.42(6) . . ? C6 B12 B13 108.54(7) . . ? B9 B12 B13 110.38(8) . . ? C6 B12 B11 105.06(7) . . ? B9 B12 B11 59.32(6) . . ? B13 B12 B11 60.88(7) . . ? C6 B12 B10 58.74(6) . . ? B9 B12 B10 107.04(7) . . ? B13 B12 B10 60.60(6) . . ? B11 B12 B10 105.98(8) . . ? C6 B12 H12 118.6(8) . . ? B9 B12 H12 120.0(8) . . ? B13 B12 H12 123.0(8) . . ? B11 B12 H12 127.1(8) . . ? B10 B12 H12 121.1(8) . . ? B8 B13 B7 60.86(7) . . ? B8 B13 B12 110.10(8) . . ? B7 B13 B12 111.78(8) . . ? B8 B13 B10 108.13(8) . . ? B7 B13 B10 60.97(6) . . ? B12 B13 B10 60.57(6) . . ? B8 B13 B11 58.98(6) . . ? B7 B13 B11 107.39(8) . . ? B12 B13 B11 60.08(7) . . ? B10 B13 B11 105.36(8) . . ? B8 B13 H13 122.5(8) . . ? B7 B13 H13 120.2(8) . . ? B12 B13 H13 118.4(8) . . ? B10 B13 H13 121.3(8) . . ? B11 B13 H13 124.5(8) . . ? C11 C1 B2 116.84(9) . . ? C11 C1 B3 119.14(9) . . ? B2 C1 B3 123.90(8) . . ? C11 C1 B5 121.04(8) . . ? B2 C1 B5 76.03(7) . . ? B3 C1 B5 72.96(7) . . ? C11 C1 Ru4 125.72(7) . . ? B2 C1 Ru4 75.05(5) . . ? B3 C1 Ru4 75.99(6) . . ? B5 C1 Ru4 113.24(6) . . ? C1 C11 H11A 109.5 . . ? C1 C11 H11B 109.5 . . ? H11A C11 H11B 109.5 . . ? C1 C11 H11C 109.5 . . ? H11A C11 H11C 109.5 . . ? H11B C11 H11C 109.5 . . ? C61 C6 B12 113.10(8) . . ? C61 C6 B9 116.76(8) . . ? B12 C6 B9 61.61(6) . . ? C61 C6 B10 118.70(8) . . ? B12 C6 B10 63.63(6) . . ? B9 C6 B10 112.67(8) . . ? C61 C6 B2 112.31(8) . . ? B12 C6 B2 119.75(8) . . ? B9 C6 B2 63.60(6) . . ? B10 C6 B2 120.96(7) . . ? C61 C6 Ru4 115.73(6) . . ? B12 C6 Ru4 121.18(6) . . ? B9 C6 Ru4 117.72(6) . . ? B10 C6 Ru4 65.29(5) . . ? B2 C6 Ru4 67.24(5) . . ? C6 C61 H61A 109.5 . . ? C6 C61 H61B 109.5 . . ? H61A C61 H61B 109.5 . . ? C6 C61 H61C 109.5 . . ? H61A C61 H61C 109.5 . . ? H61B C61 H61C 109.5 . . ? C41 C40 C45 117.09(9) . . ? C41 C40 C47 123.08(9) . . ? C45 C40 C47 119.83(8) . . ? C41 C40 Ru4 70.03(5) . . ? C45 C40 Ru4 68.65(5) . . ? C47 C40 Ru4 133.33(7) . . ? C40 C41 C42 121.64(9) . . ? C40 C41 Ru4 73.29(5) . . ? C42 C41 Ru4 72.43(5) . . ? C40 C41 H41 118.8 . . ? C42 C41 H41 118.8 . . ? Ru4 C41 H41 118.8 . . ? C43 C42 C41 120.90(9) . . ? C43 C42 Ru4 74.84(6) . . ? C41 C42 Ru4 70.65(5) . . ? C43 C42 H42 119.3 . . ? C41 C42 H42 119.3 . . ? Ru4 C42 H42 119.3 . . ? C42 C43 C44 117.71(9) . . ? C42 C43 C46 120.40(10) . . ? C44 C43 C46 121.88(10) . . ? C42 C43 Ru4 69.37(6) . . ? C44 C43 Ru4 68.29(5) . . ? C46 C43 Ru4 135.02(7) . . ? C43 C44 C45 121.25(9) . . ? C43 C44 Ru4 75.51(6) . . ? C45 C44 Ru4 70.08(5) . . ? C43 C44 H44 119.1 . . ? C45 C44 H44 119.1 . . ? Ru4 C44 H44 119.1 . . ? C44 C45 C40 120.96(9) . . ? C44 C45 Ru4 72.52(5) . . ? C40 C45 Ru4 74.34(5) . . ? C44 C45 H45 119.3 . . ? C40 C45 H45 119.3 . . ? Ru4 C45 H45 119.3 . . ? C43 C46 H46A 109.5 . . ? C43 C46 H46B 109.5 . . ? H46A C46 H46B 109.5 . . ? C43 C46 H46C 109.5 . . ? H46A C46 H46C 109.5 . . ? H46B C46 H46C 109.5 . . ? C40 C47 C49 114.16(9) . . ? C40 C47 C48 107.91(8) . . ? C49 C47 C48 109.78(9) . . ? C40 C47 H47 108.3 . . ? C49 C47 H47 108.3 . . ? C48 C47 H47 108.3 . . ? C47 C48 H48A 109.5 . . ? C47 C48 H48B 109.5 . . ? H48A C48 H48B 109.5 . . ? C47 C48 H48C 109.5 . . ? H48A C48 H48C 109.5 . . ? H48B C48 H48C 109.5 . . ? C47 C49 H49A 109.5 . . ? C47 C49 H49B 109.5 . . ? H49A C49 H49B 109.5 . . ? C47 C49 H49C 109.5 . . ? H49A C49 H49C 109.5 . . ? H49B C49 H49C 109.5 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C45 Ru4 B2 C1 -168.18(14) . . . . ? C41 Ru4 B2 C1 -57.56(6) . . . . ? C44 Ru4 B2 C1 -155.88(5) . . . . ? B10 Ru4 B2 C1 117.90(6) . . . . ? C42 Ru4 B2 C1 -90.53(6) . . . . ? B7 Ru4 B2 C1 72.21(6) . . . . ? C40 Ru4 B2 C1 -36.63(11) . . . . ? C6 Ru4 B2 C1 142.40(8) . . . . ? B3 Ru4 B2 C1 30.73(5) . . . . ? C43 Ru4 B2 C1 -126.75(6) . . . . ? C1 Ru4 B2 C6 -142.40(8) . . . . ? C45 Ru4 B2 C6 49.42(17) . . . . ? C41 Ru4 B2 C6 160.04(5) . . . . ? C44 Ru4 B2 C6 61.72(6) . . . . ? B10 Ru4 B2 C6 -24.50(5) . . . . ? C42 Ru4 B2 C6 127.07(5) . . . . ? B7 Ru4 B2 C6 -70.19(5) . . . . ? C40 Ru4 B2 C6 -179.03(7) . . . . ? B3 Ru4 B2 C6 -111.67(6) . . . . ? C43 Ru4 B2 C6 90.85(5) . . . . ? C1 Ru4 B2 B9 -106.40(9) . . . . ? C45 Ru4 B2 B9 85.43(17) . . . . ? C41 Ru4 B2 B9 -163.96(6) . . . . ? C44 Ru4 B2 B9 97.72(8) . . . . ? B10 Ru4 B2 B9 11.50(7) . . . . ? C42 Ru4 B2 B9 163.07(7) . . . . ? B7 Ru4 B2 B9 -34.19(7) . . . . ? C40 Ru4 B2 B9 -143.03(7) . . . . ? C6 Ru4 B2 B9 36.00(6) . . . . ? B3 Ru4 B2 B9 -75.67(7) . . . . ? C43 Ru4 B2 B9 126.85(7) . . . . ? C1 Ru4 B2 B5 -47.68(6) . . . . ? C45 Ru4 B2 B5 144.14(14) . . . . ? C41 Ru4 B2 B5 -105.24(6) . . . . ? C44 Ru4 B2 B5 156.44(5) . . . . ? B10 Ru4 B2 B5 70.22(5) . . . . ? C42 Ru4 B2 B5 -138.21(5) . . . . ? B7 Ru4 B2 B5 24.52(6) . . . . ? C40 Ru4 B2 B5 -84.31(9) . . . . ? C6 Ru4 B2 B5 94.72(6) . . . . ? B3 Ru4 B2 B5 -16.96(5) . . . . ? C43 Ru4 B2 B5 -174.43(5) . . . . ? C45 Ru4 B3 C1 154.42(5) . . . . ? C41 Ru4 B3 C1 87.87(6) . . . . ? C44 Ru4 B3 C1 162.66(9) . . . . ? B10 Ru4 B3 C1 -114.73(6) . . . . ? C42 Ru4 B3 C1 59.11(7) . . . . ? B7 Ru4 B3 C1 -145.69(8) . . . . ? C40 Ru4 B3 C1 124.77(5) . . . . ? B2 Ru4 B3 C1 -30.67(5) . . . . ? C6 Ru4 B3 C1 -70.97(6) . . . . ? C43 Ru4 B3 C1 53.04(12) . . . . ? C1 Ru4 B3 B8 108.97(9) . . . . ? C45 Ru4 B3 B8 -96.61(7) . . . . ? C41 Ru4 B3 B8 -163.16(7) . . . . ? C44 Ru4 B3 B8 -88.37(11) . . . . ? B10 Ru4 B3 B8 -5.76(7) . . . . ? C42 Ru4 B3 B8 168.09(6) . . . . ? B7 Ru4 B3 B8 -36.72(6) . . . . ? C40 Ru4 B3 B8 -126.25(7) . . . . ? B2 Ru4 B3 B8 78.31(7) . . . . ? C6 Ru4 B3 B8 38.00(7) . . . . ? C43 Ru4 B3 B8 162.01(8) . . . . ? C1 Ru4 B3 B7 145.69(8) . . . . ? C45 Ru4 B3 B7 -59.89(6) . . . . ? C41 Ru4 B3 B7 -126.44(5) . . . . ? C44 Ru4 B3 B7 -51.65(12) . . . . ? B10 Ru4 B3 B7 30.96(5) . . . . ? C42 Ru4 B3 B7 -155.20(5) . . . . ? C40 Ru4 B3 B7 -89.53(5) . . . . ? B2 Ru4 B3 B7 115.03(6) . . . . ? C6 Ru4 B3 B7 74.72(5) . . . . ? C43 Ru4 B3 B7 -161.27(9) . . . . ? C1 Ru4 B3 B5 48.20(6) . . . . ? C45 Ru4 B3 B5 -157.38(5) . . . . ? C41 Ru4 B3 B5 136.07(5) . . . . ? C44 Ru4 B3 B5 -149.14(8) . . . . ? B10 Ru4 B3 B5 -66.53(6) . . . . ? C42 Ru4 B3 B5 107.31(6) . . . . ? B7 Ru4 B3 B5 -97.49(7) . . . . ? C40 Ru4 B3 B5 172.98(5) . . . . ? B2 Ru4 B3 B5 17.54(5) . . . . ? C6 Ru4 B3 B5 -22.77(6) . . . . ? C43 Ru4 B3 B5 101.24(10) . . . . ? B8 B3 B5 C1 -161.97(9) . . . . ? B7 B3 B5 C1 -117.66(8) . . . . ? Ru4 B3 B5 C1 -51.48(5) . . . . ? C1 B3 B5 B11 136.38(9) . . . . ? B8 B3 B5 B11 -25.59(7) . . . . ? B7 B3 B5 B11 18.73(9) . . . . ? Ru4 B3 B5 B11 84.90(7) . . . . ? C1 B3 B5 B8 161.97(9) . . . . ? B7 B3 B5 B8 44.31(7) . . . . ? Ru4 B3 B5 B8 110.49(7) . . . . ? C1 B3 B5 B9 76.41(9) . . . . ? B8 B3 B5 B9 -85.56(9) . . . . ? B7 B3 B5 B9 -41.24(10) . . . . ? Ru4 B3 B5 B9 24.93(9) . . . . ? C1 B3 B5 B2 32.62(6) . . . . ? B8 B3 B5 B2 -129.35(7) . . . . ? B7 B3 B5 B2 -85.03(7) . . . . ? Ru4 B3 B5 B2 -18.86(5) . . . . ? C6 B2 B5 C1 122.01(8) . . . . ? B9 B2 B5 C1 166.37(8) . . . . ? Ru4 B2 B5 C1 52.67(5) . . . . ? C1 B2 B5 B11 -138.96(9) . . . . ? C6 B2 B5 B11 -16.95(8) . . . . ? B9 B2 B5 B11 27.41(7) . . . . ? Ru4 B2 B5 B11 -86.28(7) . . . . ? C1 B2 B5 B8 -79.59(9) . . . . ? C6 B2 B5 B8 42.42(9) . . . . ? B9 B2 B5 B8 86.77(9) . . . . ? Ru4 B2 B5 B8 -26.92(9) . . . . ? C1 B2 B5 B9 -166.37(8) . . . . ? C6 B2 B5 B9 -44.36(6) . . . . ? Ru4 B2 B5 B9 -113.69(6) . . . . ? C1 B2 B5 B3 -33.60(6) . . . . ? C6 B2 B5 B3 88.41(7) . . . . ? B9 B2 B5 B3 132.76(7) . . . . ? Ru4 B2 B5 B3 19.07(6) . . . . ? C1 B3 B7 B13 -77.30(11) . . . . ? B8 B3 B7 B13 27.14(8) . . . . ? B5 B3 B7 B13 -17.74(10) . . . . ? Ru4 B3 B7 B13 -112.45(8) . . . . ? C1 B3 B7 B8 -104.43(10) . . . . ? B5 B3 B7 B8 -44.88(7) . . . . ? Ru4 B3 B7 B8 -139.59(7) . . . . ? C1 B3 B7 B10 -9.98(13) . . . . ? B8 B3 B7 B10 94.45(9) . . . . ? B5 B3 B7 B10 49.57(10) . . . . ? Ru4 B3 B7 B10 -45.14(7) . . . . ? C1 B3 B7 Ru4 35.15(8) . . . . ? B8 B3 B7 Ru4 139.59(7) . . . . ? B5 B3 B7 Ru4 94.71(6) . . . . ? C1 Ru4 B7 B13 83.47(8) . . . . ? C45 Ru4 B7 B13 -123.23(8) . . . . ? C41 Ru4 B7 B13 173.57(7) . . . . ? C44 Ru4 B7 B13 -94.74(8) . . . . ? B10 Ru4 B7 B13 -30.51(7) . . . . ? C42 Ru4 B7 B13 174.28(8) . . . . ? C40 Ru4 B7 B13 -160.23(7) . . . . ? B2 Ru4 B7 B13 44.91(8) . . . . ? C6 Ru4 B7 B13 3.28(7) . . . . ? B3 Ru4 B7 B13 105.17(9) . . . . ? C43 Ru4 B7 B13 -90.37(11) . . . . ? C1 Ru4 B7 B8 16.48(7) . . . . ? C45 Ru4 B7 B8 169.77(7) . . . . ? C41 Ru4 B7 B8 106.57(7) . . . . ? C44 Ru4 B7 B8 -161.73(7) . . . . ? B10 Ru4 B7 B8 -97.51(8) . . . . ? C42 Ru4 B7 B8 107.28(11) . . . . ? C40 Ru4 B7 B8 132.77(7) . . . . ? B2 Ru4 B7 B8 -22.09(8) . . . . ? C6 Ru4 B7 B8 -63.72(7) . . . . ? B3 Ru4 B7 B8 38.17(7) . . . . ? C43 Ru4 B7 B8 -157.37(7) . . . . ? C1 Ru4 B7 B10 113.99(5) . . . . ? C45 Ru4 B7 B10 -92.72(5) . . . . ? C41 Ru4 B7 B10 -155.92(5) . . . . ? C44 Ru4 B7 B10 -64.23(6) . . . . ? C42 Ru4 B7 B10 -155.21(9) . . . . ? C40 Ru4 B7 B10 -129.72(5) . . . . ? B2 Ru4 B7 B10 75.42(5) . . . . ? C6 Ru4 B7 B10 33.79(5) . . . . ? B3 Ru4 B7 B10 135.68(7) . . . . ? C43 Ru4 B7 B10 -59.86(10) . . . . ? C1 Ru4 B7 B3 -21.70(5) . . . . ? C45 Ru4 B7 B3 131.60(5) . . . . ? C41 Ru4 B7 B3 68.40(6) . . . . ? C44 Ru4 B7 B3 160.09(5) . . . . ? B10 Ru4 B7 B3 -135.68(7) . . . . ? C42 Ru4 B7 B3 69.11(11) . . . . ? C40 Ru4 B7 B3 94.60(5) . . . . ? B2 Ru4 B7 B3 -60.26(5) . . . . ? C6 Ru4 B7 B3 -101.89(5) . . . . ? C43 Ru4 B7 B3 164.46(8) . . . . ? B13 B7 B8 B11 -39.29(8) . . . . ? B10 B7 B8 B11 -0.01(10) . . . . ? B3 B7 B8 B11 111.45(9) . . . . ? Ru4 B7 B8 B11 69.87(9) . . . . ? B10 B7 B8 B13 39.28(7) . . . . ? B3 B7 B8 B13 150.74(8) . . . . ? Ru4 B7 B8 B13 109.16(8) . . . . ? B13 B7 B8 B3 -150.74(8) . . . . ? B10 B7 B8 B3 -111.45(8) . . . . ? Ru4 B7 B8 B3 -41.57(7) . . . . ? B13 B7 B8 B5 -101.46(8) . . . . ? B10 B7 B8 B5 -62.18(9) . . . . ? B3 B7 B8 B5 49.28(7) . . . . ? Ru4 B7 B8 B5 7.70(10) . . . . ? C1 B3 B8 B11 11.72(13) . . . . ? B7 B3 B8 B11 -97.77(10) . . . . ? B5 B3 B8 B11 28.77(8) . . . . ? Ru4 B3 B8 B11 -58.40(10) . . . . ? C1 B3 B8 B13 81.67(11) . . . . ? B7 B3 B8 B13 -27.82(8) . . . . ? B5 B3 B8 B13 98.72(9) . . . . ? Ru4 B3 B8 B13 11.55(10) . . . . ? C1 B3 B8 B7 109.49(10) . . . . ? B5 B3 B8 B7 126.54(8) . . . . ? Ru4 B3 B8 B7 39.38(6) . . . . ? C1 B3 B8 B5 -17.05(8) . . . . ? B7 B3 B8 B5 -126.54(8) . . . . ? Ru4 B3 B8 B5 -87.17(7) . . . . ? C1 B5 B8 B11 -136.39(8) . . . . ? B9 B5 B8 B11 -32.43(7) . . . . ? B3 B5 B8 B11 -150.11(8) . . . . ? B2 B5 B8 B11 -89.15(9) . . . . ? C1 B5 B8 B13 -96.28(8) . . . . ? B11 B5 B8 B13 40.11(8) . . . . ? B9 B5 B8 B13 7.68(9) . . . . ? B3 B5 B8 B13 -110.00(9) . . . . ? B2 B5 B8 B13 -49.03(10) . . . . ? C1 B5 B8 B7 -33.45(10) . . . . ? B11 B5 B8 B7 102.94(9) . . . . ? B9 B5 B8 B7 70.51(9) . . . . ? B3 B5 B8 B7 -47.17(7) . . . . ? B2 B5 B8 B7 13.80(11) . . . . ? C1 B5 B8 B3 13.72(7) . . . . ? B11 B5 B8 B3 150.11(8) . . . . ? B9 B5 B8 B3 117.68(8) . . . . ? B2 B5 B8 B3 60.97(8) . . . . ? C1 B2 B9 C6 -112.07(9) . . . . ? B5 B2 B9 C6 -124.59(7) . . . . ? Ru4 B2 B9 C6 -40.53(6) . . . . ? C1 B2 B9 B12 -87.86(10) . . . . ? C6 B2 B9 B12 24.21(8) . . . . ? B5 B2 B9 B12 -100.38(9) . . . . ? Ru4 B2 B9 B12 -16.33(11) . . . . ? C1 B2 B9 B11 -18.83(12) . . . . ? C6 B2 B9 B11 93.24(9) . . . . ? B5 B2 B9 B11 -31.35(8) . . . . ? Ru4 B2 B9 B11 52.71(10) . . . . ? C1 B2 B9 B5 12.52(8) . . . . ? C6 B2 B9 B5 124.59(7) . . . . ? Ru4 B2 B9 B5 84.05(7) . . . . ? C1 B5 B9 C6 36.66(8) . . . . ? B11 B5 B9 C6 -100.87(8) . . . . ? B8 B5 B9 C6 -68.39(8) . . . . ? B3 B5 B9 C6 -11.17(11) . . . . ? B2 B5 B9 C6 46.75(6) . . . . ? C1 B5 B9 B12 98.20(8) . . . . ? B11 B5 B9 B12 -39.33(7) . . . . ? B8 B5 B9 B12 -6.86(9) . . . . ? B3 B5 B9 B12 50.36(11) . . . . ? B2 B5 B9 B12 108.29(8) . . . . ? C1 B5 B9 B11 137.53(8) . . . . ? B8 B5 B9 B11 32.48(7) . . . . ? B3 B5 B9 B11 89.70(9) . . . . ? B2 B5 B9 B11 147.62(8) . . . . ? C1 B5 B9 B2 -10.09(6) . . . . ? B11 B5 B9 B2 -147.62(8) . . . . ? B8 B5 B9 B2 -115.14(7) . . . . ? B3 B5 B9 B2 -57.92(8) . . . . ? B13 B7 B10 C6 94.68(8) . . . . ? B8 B7 B10 C6 56.01(10) . . . . ? B3 B7 B10 C6 -7.97(11) . . . . ? Ru4 B7 B10 C6 -54.38(6) . . . . ? B13 B7 B10 B12 32.69(7) . . . . ? B8 B7 B10 B12 -5.98(10) . . . . ? B3 B7 B10 B12 -69.96(10) . . . . ? Ru4 B7 B10 B12 -116.37(7) . . . . ? B8 B7 B10 B13 -38.67(7) . . . . ? B3 B7 B10 B13 -102.65(9) . . . . ? Ru4 B7 B10 B13 -149.06(6) . . . . ? B13 B7 B10 Ru4 149.06(6) . . . . ? B8 B7 B10 Ru4 110.39(7) . . . . ? B3 B7 B10 Ru4 46.41(7) . . . . ? C1 Ru4 B10 C6 60.35(6) . . . . ? C45 Ru4 B10 C6 -142.41(5) . . . . ? C41 Ru4 B10 C6 -165.92(9) . . . . ? C44 Ru4 B10 C6 -105.01(5) . . . . ? C42 Ru4 B10 C6 -71.46(9) . . . . ? B7 Ru4 B10 C6 128.19(7) . . . . ? C40 Ru4 B10 C6 -168.51(5) . . . . ? B2 Ru4 B10 C6 24.44(5) . . . . ? B3 Ru4 B10 C6 97.50(5) . . . . ? C43 Ru4 B10 C6 -77.43(6) . . . . ? C1 Ru4 B10 B12 30.77(8) . . . . ? C45 Ru4 B10 B12 -172.00(8) . . . . ? C41 Ru4 B10 B12 164.49(8) . . . . ? C44 Ru4 B10 B12 -134.60(8) . . . . ? C42 Ru4 B10 B12 -101.05(10) . . . . ? B7 Ru4 B10 B12 98.61(9) . . . . ? C40 Ru4 B10 B12 161.90(7) . . . . ? B2 Ru4 B10 B12 -5.15(8) . . . . ? C6 Ru4 B10 B12 -29.59(7) . . . . ? B3 Ru4 B10 B12 67.91(8) . . . . ? C43 Ru4 B10 B12 -107.02(8) . . . . ? C1 Ru4 B10 B13 -37.93(8) . . . . ? C45 Ru4 B10 B13 119.30(7) . . . . ? C41 Ru4 B10 B13 95.79(11) . . . . ? C44 Ru4 B10 B13 156.70(7) . . . . ? C42 Ru4 B10 B13 -169.74(7) . . . . ? B7 Ru4 B10 B13 29.91(7) . . . . ? C40 Ru4 B10 B13 93.20(7) . . . . ? B2 Ru4 B10 B13 -73.84(7) . . . . ? C6 Ru4 B10 B13 -98.29(8) . . . . ? B3 Ru4 B10 B13 -0.78(7) . . . . ? C43 Ru4 B10 B13 -175.71(6) . . . . ? C1 Ru4 B10 B7 -67.84(5) . . . . ? C45 Ru4 B10 B7 89.39(5) . . . . ? C41 Ru4 B10 B7 65.88(11) . . . . ? C44 Ru4 B10 B7 126.79(5) . . . . ? C42 Ru4 B10 B7 160.35(7) . . . . ? C40 Ru4 B10 B7 63.29(6) . . . . ? B2 Ru4 B10 B7 -103.75(5) . . . . ? C6 Ru4 B10 B7 -128.19(7) . . . . ? B3 Ru4 B10 B7 -30.69(5) . . . . ? C43 Ru4 B10 B7 154.38(5) . . . . ? C6 B9 B11 B8 57.85(11) . . . . ? B12 B9 B11 B8 97.41(9) . . . . ? B2 B9 B11 B8 -5.33(13) . . . . ? B5 B9 B11 B8 -39.29(8) . . . . ? C6 B9 B11 B12 -39.56(7) . . . . ? B2 B9 B11 B12 -102.75(9) . . . . ? B5 B9 B11 B12 -136.70(8) . . . . ? C6 B9 B11 B5 97.14(8) . . . . ? B12 B9 B11 B5 136.70(8) . . . . ? B2 B9 B11 B5 33.95(8) . . . . ? C6 B9 B11 B13 -6.19(10) . . . . ? B12 B9 B11 B13 33.37(7) . . . . ? B2 B9 B11 B13 -69.38(11) . . . . ? B5 B9 B11 B13 -103.33(8) . . . . ? B13 B8 B11 B9 -96.59(9) . . . . ? B7 B8 B11 B9 -58.21(11) . . . . ? B3 B8 B11 B9 8.72(13) . . . . ? B5 B8 B11 B9 39.32(8) . . . . ? B13 B8 B11 B12 -32.31(8) . . . . ? B7 B8 B11 B12 6.07(11) . . . . ? B3 B8 B11 B12 73.01(11) . . . . ? B5 B8 B11 B12 103.60(8) . . . . ? B13 B8 B11 B5 -135.91(8) . . . . ? B7 B8 B11 B5 -97.53(8) . . . . ? B3 B8 B11 B5 -30.60(8) . . . . ? B7 B8 B11 B13 38.38(7) . . . . ? B3 B8 B11 B13 105.31(10) . . . . ? B5 B8 B11 B13 135.91(8) . . . . ? C1 B5 B11 B9 -69.27(12) . . . . ? B8 B5 B11 B9 -141.20(8) . . . . ? B3 B5 B11 B9 -116.05(8) . . . . ? B2 B5 B11 B9 -26.76(6) . . . . ? C1 B5 B11 B8 71.93(12) . . . . ? B9 B5 B11 B8 141.20(8) . . . . ? B3 B5 B11 B8 25.15(7) . . . . ? B2 B5 B11 B8 114.44(8) . . . . ? C1 B5 B11 B12 -30.51(15) . . . . ? B8 B5 B11 B12 -102.44(9) . . . . ? B9 B5 B11 B12 38.76(7) . . . . ? B3 B5 B11 B12 -77.29(9) . . . . ? B2 B5 B11 B12 12.00(10) . . . . ? C1 B5 B11 B13 32.63(15) . . . . ? B8 B5 B11 B13 -39.29(8) . . . . ? B9 B5 B11 B13 101.90(9) . . . . ? B3 B5 B11 B13 -14.14(10) . . . . ? B2 B5 B11 B13 75.14(9) . . . . ? B11 B9 B12 C6 -134.55(8) . . . . ? B2 B9 B12 C6 -24.21(8) . . . . ? B5 B9 B12 C6 -96.37(8) . . . . ? C6 B9 B12 B13 100.04(8) . . . . ? B11 B9 B12 B13 -34.51(7) . . . . ? B2 B9 B12 B13 75.83(10) . . . . ? B5 B9 B12 B13 3.67(10) . . . . ? C6 B9 B12 B11 134.55(8) . . . . ? B2 B9 B12 B11 110.34(9) . . . . ? B5 B9 B12 B11 38.18(7) . . . . ? C6 B9 B12 B10 35.75(7) . . . . ? B11 B9 B12 B10 -98.80(8) . . . . ? B2 B9 B12 B10 11.54(11) . . . . ? B5 B9 B12 B10 -60.62(9) . . . . ? B9 B11 B12 C6 39.45(7) . . . . ? B8 B11 B12 C6 -70.80(9) . . . . ? B5 B11 B12 C6 -1.79(10) . . . . ? B13 B11 B12 C6 -103.12(8) . . . . ? B8 B11 B12 B9 -110.24(9) . . . . ? B5 B11 B12 B9 -41.24(8) . . . . ? B13 B11 B12 B9 -142.56(8) . . . . ? B9 B11 B12 B13 142.56(8) . . . . ? B8 B11 B12 B13 32.32(8) . . . . ? B5 B11 B12 B13 101.32(8) . . . . ? B9 B11 B12 B10 100.63(8) . . . . ? B8 B11 B12 B10 -9.61(10) . . . . ? B5 B11 B12 B10 59.39(10) . . . . ? B13 B11 B12 B10 -41.93(7) . . . . ? B13 B10 B12 C6 140.26(8) . . . . ? B7 B10 B12 C6 107.69(8) . . . . ? Ru4 B10 B12 C6 33.44(7) . . . . ? C6 B10 B12 B9 -36.05(7) . . . . ? B13 B10 B12 B9 104.21(9) . . . . ? B7 B10 B12 B9 71.65(9) . . . . ? Ru4 B10 B12 B9 -2.60(11) . . . . ? C6 B10 B12 B13 -140.26(8) . . . . ? B7 B10 B12 B13 -32.56(7) . . . . ? Ru4 B10 B12 B13 -106.81(8) . . . . ? C6 B10 B12 B11 -98.19(8) . . . . ? B13 B10 B12 B11 42.07(7) . . . . ? B7 B10 B12 B11 9.51(10) . . . . ? Ru4 B10 B12 B11 -64.74(9) . . . . ? B11 B8 B13 B7 137.27(8) . . . . ? B3 B8 B13 B7 28.27(8) . . . . ? B5 B8 B13 B7 98.49(8) . . . . ? B11 B8 B13 B12 32.89(8) . . . . ? B7 B8 B13 B12 -104.38(8) . . . . ? B3 B8 B13 B12 -76.11(10) . . . . ? B5 B8 B13 B12 -5.90(10) . . . . ? B11 B8 B13 B10 97.37(8) . . . . ? B7 B8 B13 B10 -39.90(7) . . . . ? B3 B8 B13 B10 -11.62(11) . . . . ? B5 B8 B13 B10 58.59(9) . . . . ? B7 B8 B13 B11 -137.27(8) . . . . ? B3 B8 B13 B11 -109.00(9) . . . . ? B5 B8 B13 B11 -38.78(7) . . . . ? B10 B7 B13 B8 -135.80(8) . . . . ? B3 B7 B13 B8 -27.30(8) . . . . ? Ru4 B7 B13 B8 -103.83(8) . . . . ? B8 B7 B13 B12 101.59(9) . . . . ? B10 B7 B13 B12 -34.21(8) . . . . ? B3 B7 B13 B12 74.28(10) . . . . ? Ru4 B7 B13 B12 -2.25(11) . . . . ? B8 B7 B13 B10 135.80(8) . . . . ? B3 B7 B13 B10 108.50(9) . . . . ? Ru4 B7 B13 B10 31.97(7) . . . . ? B8 B7 B13 B11 37.54(8) . . . . ? B10 B7 B13 B11 -98.26(8) . . . . ? B3 B7 B13 B11 10.24(11) . . . . ? Ru4 B7 B13 B11 -66.29(10) . . . . ? C6 B12 B13 B8 64.83(10) . . . . ? B9 B12 B13 B8 1.43(11) . . . . ? B11 B12 B13 B8 -32.47(7) . . . . ? B10 B12 B13 B8 100.03(8) . . . . ? C6 B12 B13 B7 -0.84(11) . . . . ? B9 B12 B13 B7 -64.23(10) . . . . ? B11 B12 B13 B7 -98.13(9) . . . . ? B10 B12 B13 B7 34.37(8) . . . . ? C6 B12 B13 B10 -35.20(7) . . . . ? B9 B12 B13 B10 -98.60(8) . . . . ? B11 B12 B13 B10 -132.50(8) . . . . ? C6 B12 B13 B11 97.30(8) . . . . ? B9 B12 B13 B11 33.90(7) . . . . ? B10 B12 B13 B11 132.50(8) . . . . ? C6 B10 B13 B8 -69.11(9) . . . . ? B12 B10 B13 B8 -103.32(8) . . . . ? B7 B10 B13 B8 39.85(7) . . . . ? Ru4 B10 B13 B8 7.12(10) . . . . ? C6 B10 B13 B7 -108.95(8) . . . . ? B12 B10 B13 B7 -143.17(8) . . . . ? Ru4 B10 B13 B7 -32.73(7) . . . . ? C6 B10 B13 B12 34.21(7) . . . . ? B7 B10 B13 B12 143.17(8) . . . . ? Ru4 B10 B13 B12 110.44(8) . . . . ? C6 B10 B13 B11 -7.30(10) . . . . ? B12 B10 B13 B11 -41.51(7) . . . . ? B7 B10 B13 B11 101.66(8) . . . . ? Ru4 B10 B13 B11 68.93(9) . . . . ? B9 B11 B13 B8 110.59(9) . . . . ? B12 B11 B13 B8 143.96(8) . . . . ? B5 B11 B13 B8 41.78(8) . . . . ? B9 B11 B13 B7 72.20(10) . . . . ? B8 B11 B13 B7 -38.39(8) . . . . ? B12 B11 B13 B7 105.57(8) . . . . ? B5 B11 B13 B7 3.39(11) . . . . ? B9 B11 B13 B12 -33.37(7) . . . . ? B8 B11 B13 B12 -143.96(8) . . . . ? B5 B11 B13 B12 -102.18(9) . . . . ? B9 B11 B13 B10 8.38(10) . . . . ? B8 B11 B13 B10 -102.21(8) . . . . ? B12 B11 B13 B10 41.76(7) . . . . ? B5 B11 B13 B10 -60.43(10) . . . . ? C6 B2 C1 C11 164.16(8) . . . . ? B9 B2 C1 C11 -130.72(9) . . . . ? B5 B2 C1 C11 -118.01(9) . . . . ? Ru4 B2 C1 C11 122.83(8) . . . . ? C6 B2 C1 B3 -19.90(14) . . . . ? B9 B2 C1 B3 45.22(12) . . . . ? B5 B2 C1 B3 57.92(9) . . . . ? Ru4 B2 C1 B3 -61.23(8) . . . . ? C6 B2 C1 B5 -77.83(9) . . . . ? B9 B2 C1 B5 -12.71(8) . . . . ? Ru4 B2 C1 B5 -119.16(5) . . . . ? C6 B2 C1 Ru4 41.33(8) . . . . ? B9 B2 C1 Ru4 106.45(7) . . . . ? B5 B2 C1 Ru4 119.16(5) . . . . ? B8 B3 C1 C11 133.82(9) . . . . ? B7 B3 C1 C11 -159.11(9) . . . . ? B5 B3 C1 C11 116.53(10) . . . . ? Ru4 B3 C1 C11 -123.36(9) . . . . ? B8 B3 C1 B2 -42.02(13) . . . . ? B7 B3 C1 B2 25.04(14) . . . . ? B5 B3 C1 B2 -59.32(9) . . . . ? Ru4 B3 C1 B2 60.80(8) . . . . ? B8 B3 C1 B5 17.30(8) . . . . ? B7 B3 C1 B5 84.36(9) . . . . ? Ru4 B3 C1 B5 120.12(6) . . . . ? B8 B3 C1 Ru4 -102.82(8) . . . . ? B7 B3 C1 Ru4 -35.75(8) . . . . ? B5 B3 C1 Ru4 -120.12(6) . . . . ? B11 B5 C1 C11 176.73(11) . . . . ? B8 B5 C1 C11 -129.23(9) . . . . ? B9 B5 C1 C11 124.41(9) . . . . ? B3 B5 C1 C11 -114.20(11) . . . . ? B2 B5 C1 C11 113.16(11) . . . . ? B11 B5 C1 B2 63.58(12) . . . . ? B8 B5 C1 B2 117.61(8) . . . . ? B9 B5 C1 B2 11.25(7) . . . . ? B3 B5 C1 B2 132.65(8) . . . . ? B11 B5 C1 B3 -69.07(12) . . . . ? B8 B5 C1 B3 -15.03(8) . . . . ? B9 B5 C1 B3 -121.39(8) . . . . ? B2 B5 C1 B3 -132.65(8) . . . . ? B11 B5 C1 Ru4 -3.09(14) . . . . ? B8 B5 C1 Ru4 50.94(8) . . . . ? B9 B5 C1 Ru4 -55.42(8) . . . . ? B3 B5 C1 Ru4 65.98(6) . . . . ? B2 B5 C1 Ru4 -66.67(6) . . . . ? C45 Ru4 C1 C11 61.37(13) . . . . ? C41 Ru4 C1 C11 19.88(9) . . . . ? C44 Ru4 C1 C11 -44.21(16) . . . . ? B10 Ru4 C1 C11 -176.27(9) . . . . ? C42 Ru4 C1 C11 -17.07(9) . . . . ? B7 Ru4 C1 C11 140.47(9) . . . . ? C40 Ru4 C1 C11 50.06(10) . . . . ? B2 Ru4 C1 C11 -112.56(11) . . . . ? C6 Ru4 C1 C11 -138.17(9) . . . . ? B3 Ru4 C1 C11 116.02(11) . . . . ? C43 Ru4 C1 C11 -42.85(10) . . . . ? C45 Ru4 C1 B2 173.93(7) . . . . ? C41 Ru4 C1 B2 132.44(6) . . . . ? C44 Ru4 C1 B2 68.34(12) . . . . ? B10 Ru4 C1 B2 -63.71(6) . . . . ? C42 Ru4 C1 B2 95.49(6) . . . . ? B7 Ru4 C1 B2 -106.98(6) . . . . ? C40 Ru4 C1 B2 162.62(5) . . . . ? C6 Ru4 C1 B2 -25.61(5) . . . . ? B3 Ru4 C1 B2 -131.42(8) . . . . ? C43 Ru4 C1 B2 69.70(6) . . . . ? C45 Ru4 C1 B3 -54.65(10) . . . . ? C41 Ru4 C1 B3 -96.14(6) . . . . ? C44 Ru4 C1 B3 -160.23(10) . . . . ? B10 Ru4 C1 B3 67.71(6) . . . . ? C42 Ru4 C1 B3 -133.09(6) . . . . ? B7 Ru4 C1 B3 24.45(6) . . . . ? C40 Ru4 C1 B3 -65.96(6) . . . . ? B2 Ru4 C1 B3 131.42(8) . . . . ? C6 Ru4 C1 B3 105.81(6) . . . . ? C43 Ru4 C1 B3 -158.87(6) . . . . ? C45 Ru4 C1 B5 -118.81(8) . . . . ? C41 Ru4 C1 B5 -160.30(7) . . . . ? C44 Ru4 C1 B5 135.60(10) . . . . ? B10 Ru4 C1 B5 3.55(7) . . . . ? C42 Ru4 C1 B5 162.75(7) . . . . ? B7 Ru4 C1 B5 -39.72(7) . . . . ? C40 Ru4 C1 B5 -130.12(6) . . . . ? B2 Ru4 C1 B5 67.26(7) . . . . ? C6 Ru4 C1 B5 41.65(6) . . . . ? B3 Ru4 C1 B5 -64.16(7) . . . . ? C43 Ru4 C1 B5 136.96(6) . . . . ? B9 B12 C6 C61 -109.01(9) . . . . ? B13 B12 C6 C61 147.77(8) . . . . ? B11 B12 C6 C61 -148.41(8) . . . . ? B10 B12 C6 C61 111.79(9) . . . . ? B13 B12 C6 B9 -103.21(9) . . . . ? B11 B12 C6 B9 -39.40(7) . . . . ? B10 B12 C6 B9 -139.20(8) . . . . ? B9 B12 C6 B10 139.20(8) . . . . ? B13 B12 C6 B10 35.98(7) . . . . ? B11 B12 C6 B10 99.80(8) . . . . ? B9 B12 C6 B2 26.98(8) . . . . ? B13 B12 C6 B2 -76.23(10) . . . . ? B11 B12 C6 B2 -12.41(11) . . . . ? B10 B12 C6 B2 -112.21(9) . . . . ? B9 B12 C6 Ru4 106.91(8) . . . . ? B13 B12 C6 Ru4 3.70(10) . . . . ? B11 B12 C6 Ru4 67.51(9) . . . . ? B10 B12 C6 Ru4 -32.29(7) . . . . ? B12 B9 C6 C61 103.12(9) . . . . ? B11 B9 C6 C61 143.97(8) . . . . ? B2 B9 C6 C61 -102.97(9) . . . . ? B5 B9 C6 C61 -154.51(8) . . . . ? B11 B9 C6 B12 40.84(7) . . . . ? B2 B9 C6 B12 153.91(8) . . . . ? B5 B9 C6 B12 102.37(8) . . . . ? B12 B9 C6 B10 -39.38(8) . . . . ? B11 B9 C6 B10 1.46(10) . . . . ? B2 B9 C6 B10 114.53(8) . . . . ? B5 B9 C6 B10 62.99(9) . . . . ? B12 B9 C6 B2 -153.91(8) . . . . ? B11 B9 C6 B2 -113.07(8) . . . . ? B5 B9 C6 B2 -51.54(7) . . . . ? B12 B9 C6 Ru4 -112.38(7) . . . . ? B11 B9 C6 Ru4 -71.54(8) . . . . ? B2 B9 C6 Ru4 41.53(6) . . . . ? B5 B9 C6 Ru4 -10.01(9) . . . . ? B12 B10 C6 C61 -103.18(9) . . . . ? B13 B10 C6 C61 -137.90(9) . . . . ? B7 B10 C6 C61 159.88(8) . . . . ? Ru4 B10 C6 C61 107.03(8) . . . . ? B13 B10 C6 B12 -34.72(7) . . . . ? B7 B10 C6 B12 -96.94(9) . . . . ? Ru4 B10 C6 B12 -149.80(6) . . . . ? B12 B10 C6 B9 38.53(7) . . . . ? B13 B10 C6 B9 3.81(10) . . . . ? B7 B10 C6 B9 -58.41(10) . . . . ? Ru4 B10 C6 B9 -111.26(7) . . . . ? B12 B10 C6 B2 110.40(9) . . . . ? B13 B10 C6 B2 75.68(10) . . . . ? B7 B10 C6 B2 13.46(12) . . . . ? Ru4 B10 C6 B2 -39.40(7) . . . . ? B12 B10 C6 Ru4 149.80(6) . . . . ? B13 B10 C6 Ru4 115.08(7) . . . . ? B7 B10 C6 Ru4 52.85(6) . . . . ? C1 B2 C6 C61 -149.44(9) . . . . ? B9 B2 C6 C61 109.85(9) . . . . ? B5 B2 C6 C61 154.80(7) . . . . ? Ru4 B2 C6 C61 -109.68(7) . . . . ? C1 B2 C6 B12 74.24(11) . . . . ? B9 B2 C6 B12 -26.46(8) . . . . ? B5 B2 C6 B12 18.49(9) . . . . ? Ru4 B2 C6 B12 114.01(8) . . . . ? C1 B2 C6 B9 100.70(10) . . . . ? B5 B2 C6 B9 44.95(6) . . . . ? Ru4 B2 C6 B9 140.47(6) . . . . ? C1 B2 C6 B10 -1.07(13) . . . . ? B9 B2 C6 B10 -101.77(9) . . . . ? B5 B2 C6 B10 -56.82(9) . . . . ? Ru4 B2 C6 B10 38.70(7) . . . . ? C1 B2 C6 Ru4 -39.77(7) . . . . ? B9 B2 C6 Ru4 -140.47(6) . . . . ? B5 B2 C6 Ru4 -95.52(5) . . . . ? C1 Ru4 C6 C61 128.55(8) . . . . ? C45 Ru4 C6 C61 -62.38(8) . . . . ? C41 Ru4 C6 C61 54.67(12) . . . . ? C44 Ru4 C6 C61 -31.19(8) . . . . ? B10 Ru4 C6 C61 -111.41(9) . . . . ? C42 Ru4 C6 C61 36.77(8) . . . . ? B7 Ru4 C6 C61 -147.23(8) . . . . ? C40 Ru4 C6 C61 -76.68(13) . . . . ? B2 Ru4 C6 C61 104.76(9) . . . . ? B3 Ru4 C6 C61 167.31(7) . . . . ? C43 Ru4 C6 C61 5.70(8) . . . . ? C1 Ru4 C6 B12 -88.25(7) . . . . ? C45 Ru4 C6 B12 80.82(8) . . . . ? C41 Ru4 C6 B12 -162.13(8) . . . . ? C44 Ru4 C6 B12 112.01(7) . . . . ? B10 Ru4 C6 B12 31.79(7) . . . . ? C42 Ru4 C6 B12 179.97(7) . . . . ? B7 Ru4 C6 B12 -4.03(7) . . . . ? C40 Ru4 C6 B12 66.52(14) . . . . ? B2 Ru4 C6 B12 -112.04(9) . . . . ? B3 Ru4 C6 B12 -49.49(7) . . . . ? C43 Ru4 C6 B12 148.90(7) . . . . ? C1 Ru4 C6 B9 -16.31(7) . . . . ? C45 Ru4 C6 B9 152.76(6) . . . . ? C41 Ru4 C6 B9 -90.18(11) . . . . ? C44 Ru4 C6 B9 -176.04(7) . . . . ? B10 Ru4 C6 B9 103.74(8) . . . . ? C42 Ru4 C6 B9 -108.09(7) . . . . ? B7 Ru4 C6 B9 67.91(7) . . . . ? C40 Ru4 C6 B9 138.46(10) . . . . ? B2 Ru4 C6 B9 -40.09(7) . . . . ? B3 Ru4 C6 B9 22.45(7) . . . . ? C43 Ru4 C6 B9 -139.16(7) . . . . ? C1 Ru4 C6 B10 -120.04(6) . . . . ? C45 Ru4 C6 B10 49.03(6) . . . . ? C41 Ru4 C6 B10 166.08(8) . . . . ? C44 Ru4 C6 B10 80.22(6) . . . . ? C42 Ru4 C6 B10 148.18(5) . . . . ? B7 Ru4 C6 B10 -35.82(5) . . . . ? C40 Ru4 C6 B10 34.73(13) . . . . ? B2 Ru4 C6 B10 -143.83(7) . . . . ? B3 Ru4 C6 B10 -81.28(6) . . . . ? C43 Ru4 C6 B10 117.11(5) . . . . ? C1 Ru4 C6 B2 23.79(5) . . . . ? C45 Ru4 C6 B2 -167.15(5) . . . . ? C41 Ru4 C6 B2 -50.09(11) . . . . ? C44 Ru4 C6 B2 -135.95(5) . . . . ? B10 Ru4 C6 B2 143.83(7) . . . . ? C42 Ru4 C6 B2 -67.99(6) . . . . ? B7 Ru4 C6 B2 108.01(6) . . . . ? C40 Ru4 C6 B2 178.56(10) . . . . ? B3 Ru4 C6 B2 62.54(6) . . . . ? C43 Ru4 C6 B2 -99.07(5) . . . . ? C1 Ru4 C40 C41 -57.10(7) . . . . ? C45 Ru4 C40 C41 131.47(8) . . . . ? C44 Ru4 C40 C41 101.21(6) . . . . ? B10 Ru4 C40 C41 178.34(6) . . . . ? C42 Ru4 C40 C41 29.14(6) . . . . ? B7 Ru4 C40 C41 -140.60(6) . . . . ? B2 Ru4 C40 C41 -31.44(11) . . . . ? C6 Ru4 C40 C41 150.80(10) . . . . ? B3 Ru4 C40 C41 -93.76(6) . . . . ? C43 Ru4 C40 C41 64.92(6) . . . . ? C1 Ru4 C40 C45 171.43(5) . . . . ? C41 Ru4 C40 C45 -131.47(8) . . . . ? C44 Ru4 C40 C45 -30.26(6) . . . . ? B10 Ru4 C40 C45 46.86(7) . . . . ? C42 Ru4 C40 C45 -102.33(6) . . . . ? B7 Ru4 C40 C45 87.92(6) . . . . ? B2 Ru4 C40 C45 -162.92(8) . . . . ? C6 Ru4 C40 C45 19.33(14) . . . . ? B3 Ru4 C40 C45 134.77(6) . . . . ? C43 Ru4 C40 C45 -66.56(6) . . . . ? C1 Ru4 C40 C47 60.00(10) . . . . ? C45 Ru4 C40 C47 -111.43(11) . . . . ? C41 Ru4 C40 C47 117.10(12) . . . . ? C44 Ru4 C40 C47 -141.69(10) . . . . ? B10 Ru4 C40 C47 -64.57(10) . . . . ? C42 Ru4 C40 C47 146.23(10) . . . . ? B7 Ru4 C40 C47 -23.51(10) . . . . ? B2 Ru4 C40 C47 85.65(12) . . . . ? C6 Ru4 C40 C47 -92.10(14) . . . . ? B3 Ru4 C40 C47 23.34(10) . . . . ? C43 Ru4 C40 C47 -177.99(10) . . . . ? C45 C40 C41 C42 -4.66(13) . . . . ? C47 C40 C41 C42 174.33(9) . . . . ? Ru4 C40 C41 C42 -56.27(8) . . . . ? C45 C40 C41 Ru4 51.61(7) . . . . ? C47 C40 C41 Ru4 -129.40(9) . . . . ? C1 Ru4 C41 C40 131.15(6) . . . . ? C45 Ru4 C41 C40 -29.51(6) . . . . ? C44 Ru4 C41 C40 -67.09(6) . . . . ? B10 Ru4 C41 C40 -3.73(13) . . . . ? C42 Ru4 C41 C40 -132.04(9) . . . . ? B7 Ru4 C41 C40 47.51(7) . . . . ? B2 Ru4 C41 C40 164.46(6) . . . . ? C6 Ru4 C41 C40 -157.83(8) . . . . ? B3 Ru4 C41 C40 90.51(6) . . . . ? C43 Ru4 C41 C40 -103.10(6) . . . . ? C1 Ru4 C41 C42 -96.81(6) . . . . ? C45 Ru4 C41 C42 102.53(6) . . . . ? C44 Ru4 C41 C42 64.95(6) . . . . ? B10 Ru4 C41 C42 128.31(10) . . . . ? B7 Ru4 C41 C42 179.55(6) . . . . ? C40 Ru4 C41 C42 132.04(9) . . . . ? B2 Ru4 C41 C42 -63.50(7) . . . . ? C6 Ru4 C41 C42 -25.79(12) . . . . ? B3 Ru4 C41 C42 -137.45(6) . . . . ? C43 Ru4 C41 C42 28.94(6) . . . . ? C40 C41 C42 C43 -1.11(14) . . . . ? Ru4 C41 C42 C43 -57.78(8) . . . . ? C40 C41 C42 Ru4 56.67(8) . . . . ? C1 Ru4 C42 C43 -141.88(6) . . . . ? C45 Ru4 C42 C43 65.35(6) . . . . ? C41 Ru4 C42 C43 131.23(8) . . . . ? C44 Ru4 C42 C43 28.28(5) . . . . ? B10 Ru4 C42 C43 -9.18(11) . . . . ? B7 Ru4 C42 C43 130.21(10) . . . . ? C40 Ru4 C42 C43 102.26(6) . . . . ? B2 Ru4 C42 C43 -101.01(6) . . . . ? C6 Ru4 C42 C43 -60.24(7) . . . . ? B3 Ru4 C42 C43 -176.11(6) . . . . ? C1 Ru4 C42 C41 86.89(6) . . . . ? C45 Ru4 C42 C41 -65.87(6) . . . . ? C44 Ru4 C42 C41 -102.94(6) . . . . ? B10 Ru4 C42 C41 -140.41(8) . . . . ? B7 Ru4 C42 C41 -1.02(13) . . . . ? C40 Ru4 C42 C41 -28.97(6) . . . . ? B2 Ru4 C42 C41 127.76(6) . . . . ? C6 Ru4 C42 C41 168.54(5) . . . . ? B3 Ru4 C42 C41 52.66(7) . . . . ? C43 Ru4 C42 C41 -131.23(9) . . . . ? C41 C42 C43 C44 5.91(14) . . . . ? Ru4 C42 C43 C44 -49.88(8) . . . . ? C41 C42 C43 C46 -173.25(9) . . . . ? Ru4 C42 C43 C46 130.95(9) . . . . ? C41 C42 C43 Ru4 55.80(8) . . . . ? C1 Ru4 C43 C42 47.56(7) . . . . ? C45 Ru4 C43 C42 -103.46(6) . . . . ? C41 Ru4 C43 C42 -29.80(6) . . . . ? C44 Ru4 C43 C42 -133.22(9) . . . . ? B10 Ru4 C43 C42 175.18(6) . . . . ? B7 Ru4 C43 C42 -139.80(8) . . . . ? C40 Ru4 C43 C42 -66.34(6) . . . . ? B2 Ru4 C43 C42 86.38(6) . . . . ? C6 Ru4 C43 C42 131.39(6) . . . . ? B3 Ru4 C43 C42 8.79(13) . . . . ? C1 Ru4 C43 C44 -179.22(6) . . . . ? C45 Ru4 C43 C44 29.76(6) . . . . ? C41 Ru4 C43 C44 103.42(6) . . . . ? B10 Ru4 C43 C44 -51.60(7) . . . . ? C42 Ru4 C43 C44 133.22(9) . . . . ? B7 Ru4 C43 C44 -6.58(11) . . . . ? C40 Ru4 C43 C44 66.88(6) . . . . ? B2 Ru4 C43 C44 -140.40(6) . . . . ? C6 Ru4 C43 C44 -95.39(6) . . . . ? B3 Ru4 C43 C44 142.01(9) . . . . ? C1 Ru4 C43 C46 -65.28(13) . . . . ? C45 Ru4 C43 C46 143.70(13) . . . . ? C41 Ru4 C43 C46 -142.65(13) . . . . ? C44 Ru4 C43 C46 113.94(14) . . . . ? B10 Ru4 C43 C46 62.33(13) . . . . ? C42 Ru4 C43 C46 -112.84(14) . . . . ? B7 Ru4 C43 C46 107.36(13) . . . . ? C40 Ru4 C43 C46 -179.18(12) . . . . ? B2 Ru4 C43 C46 -26.46(12) . . . . ? C6 Ru4 C43 C46 18.55(12) . . . . ? B3 Ru4 C43 C46 -104.05(14) . . . . ? C42 C43 C44 C45 -4.97(14) . . . . ? C46 C43 C44 C45 174.19(9) . . . . ? Ru4 C43 C44 C45 -55.35(8) . . . . ? C42 C43 C44 Ru4 50.39(8) . . . . ? C46 C43 C44 Ru4 -130.46(9) . . . . ? C1 Ru4 C44 C43 1.91(13) . . . . ? C45 Ru4 C44 C43 -131.58(9) . . . . ? C41 Ru4 C44 C43 -64.77(6) . . . . ? B10 Ru4 C44 C43 135.31(6) . . . . ? C42 Ru4 C44 C43 -27.97(6) . . . . ? B7 Ru4 C44 C43 176.69(6) . . . . ? C40 Ru4 C44 C43 -101.62(6) . . . . ? B2 Ru4 C44 C43 53.17(7) . . . . ? C6 Ru4 C44 C43 91.88(6) . . . . ? B3 Ru4 C44 C43 -143.35(10) . . . . ? C1 Ru4 C44 C45 133.49(10) . . . . ? C41 Ru4 C44 C45 66.81(6) . . . . ? B10 Ru4 C44 C45 -93.11(6) . . . . ? C42 Ru4 C44 C45 103.60(6) . . . . ? B7 Ru4 C44 C45 -51.73(7) . . . . ? C40 Ru4 C44 C45 29.96(5) . . . . ? B2 Ru4 C44 C45 -175.25(5) . . . . ? C6 Ru4 C44 C45 -136.54(6) . . . . ? B3 Ru4 C44 C45 -11.77(13) . . . . ? C43 Ru4 C44 C45 131.58(9) . . . . ? C43 C44 C45 C40 -0.84(14) . . . . ? Ru4 C44 C45 C40 -58.75(8) . . . . ? C43 C44 C45 Ru4 57.91(8) . . . . ? C41 C40 C45 C44 5.59(13) . . . . ? C47 C40 C45 C44 -173.43(9) . . . . ? Ru4 C40 C45 C44 57.87(8) . . . . ? C41 C40 C45 Ru4 -52.28(8) . . . . ? C47 C40 C45 Ru4 128.70(8) . . . . ? C1 Ru4 C45 C44 -147.36(8) . . . . ? C41 Ru4 C45 C44 -101.15(6) . . . . ? B10 Ru4 C45 C44 88.48(6) . . . . ? C42 Ru4 C45 C44 -64.37(6) . . . . ? B7 Ru4 C45 C44 135.71(6) . . . . ? C40 Ru4 C45 C44 -130.41(8) . . . . ? B2 Ru4 C45 C44 15.74(18) . . . . ? C6 Ru4 C45 C44 56.66(7) . . . . ? B3 Ru4 C45 C44 174.77(6) . . . . ? C43 Ru4 C45 C44 -28.87(6) . . . . ? C1 Ru4 C45 C40 -16.95(11) . . . . ? C41 Ru4 C45 C40 29.27(5) . . . . ? C44 Ru4 C45 C40 130.41(8) . . . . ? B10 Ru4 C45 C40 -141.10(6) . . . . ? C42 Ru4 C45 C40 66.05(6) . . . . ? B7 Ru4 C45 C40 -93.87(6) . . . . ? B2 Ru4 C45 C40 146.15(14) . . . . ? C6 Ru4 C45 C40 -172.92(5) . . . . ? B3 Ru4 C45 C40 -54.82(7) . . . . ? C43 Ru4 C45 C40 101.55(6) . . . . ? C41 C40 C47 C49 13.09(14) . . . . ? C45 C40 C47 C49 -167.94(9) . . . . ? Ru4 C40 C47 C49 -80.01(12) . . . . ? C41 C40 C47 C48 -109.23(11) . . . . ? C45 C40 C47 C48 69.74(11) . . . . ? Ru4 C40 C47 C48 157.67(8) . . . . ? _diffrn_measured_fraction_theta_max 0.925 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 0.525 _refine_diff_density_min -0.914 _refine_diff_density_rms 0.078 # Attachment '- compound 5.cif' data_x82439 _database_code_depnum_ccdc_archive 'CCDC 887364' #TrackingRef '- compound 5.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C9 H21 B10 Co' _chemical_formula_weight 296.29 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 Orthorhombic _symmetry_space_group_name_H-M Pbca loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z-1/2' '-x-1/2, y-1/2, z' _cell_length_a 16.4108(18) _cell_length_b 14.9438(17) _cell_length_c 24.393(3) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 5982.0(12) _cell_formula_units_Z 16 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 9874 _cell_measurement_theta_min 2.49 _cell_measurement_theta_max 24.86 _exptl_crystal_description Needle _exptl_crystal_colour orange _exptl_crystal_size_max 0.60 _exptl_crystal_size_mid 0.28 _exptl_crystal_size_min 0.26 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.316 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2432 _exptl_absorpt_coefficient_mu 1.121 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.5526 _exptl_absorpt_correction_T_max 0.7592 _exptl_absorpt_process_details 'SADABS (Bruker, 2004)' _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 123680 _diffrn_reflns_av_R_equivalents 0.0734 _diffrn_reflns_av_sigmaI/netI 0.0655 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_h_max 23 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -34 _diffrn_reflns_limit_l_max 34 _diffrn_reflns_theta_min 2.02 _diffrn_reflns_theta_max 30.63 _reflns_number_total 8906 _reflns_number_gt 5601 _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^)+(0.0388P)^2^+14.6541P] 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 8906 _refine_ls_number_parameters 425 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1162 _refine_ls_R_factor_gt 0.0626 _refine_ls_wR_factor_ref 0.1436 _refine_ls_wR_factor_gt 0.1264 _refine_ls_goodness_of_fit_ref 1.064 _refine_ls_restrained_S_all 1.064 _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 Co4A Co 1.02353(3) 0.78496(3) 0.452408(18) 0.02177(11) Uani 1 1 d . . . C1A C 1.03310(19) 0.6693(2) 0.49660(13) 0.0242(7) Uani 1 1 d . . . B2A B 0.9589(2) 0.6565(3) 0.45954(15) 0.0241(8) Uani 1 1 d . . . H2A H 0.962(2) 0.596(2) 0.4320(14) 0.029 Uiso 1 1 d . . . B3A B 1.0444(2) 0.7463(3) 0.53805(16) 0.0292(9) Uani 1 1 d . . . H3A H 1.091(2) 0.752(2) 0.5609(15) 0.035 Uiso 1 1 d . . . B5A B 0.9526(2) 0.6623(3) 0.54218(15) 0.0235(7) Uani 1 1 d . . . H5A H 0.960(2) 0.606(2) 0.5725(14) 0.028 Uiso 1 1 d . . . B6A B 0.8950(2) 0.7497(3) 0.44255(17) 0.0286(8) Uani 1 1 d . . . H6A H 0.867(2) 0.744(2) 0.4008(15) 0.034 Uiso 1 1 d . . . B7A B 0.9908(3) 0.8529(3) 0.52574(18) 0.0312(9) Uani 1 1 d . . . H7A H 1.025(2) 0.905(3) 0.5410(15) 0.037 Uiso 1 1 d . . . C8A C 0.9578(2) 0.7762(2) 0.57292(14) 0.0320(8) Uani 1 1 d . . . B9A B 0.8637(2) 0.6747(3) 0.49464(16) 0.0268(8) Uani 1 1 d . . . H9A H 0.821(2) 0.617(2) 0.4890(14) 0.032 Uiso 1 1 d . . . B10A B 0.9148(2) 0.8549(3) 0.47440(19) 0.0329(9) Uani 1 1 d . . . H10A H 0.902(2) 0.920(3) 0.4539(15) 0.039 Uiso 1 1 d . . . B11A B 0.8660(3) 0.7316(3) 0.55666(17) 0.0312(9) Uani 1 1 d . . . H11A H 0.831(2) 0.713(2) 0.5892(15) 0.037 Uiso 1 1 d . . . B12A B 0.8318(2) 0.7855(3) 0.49596(19) 0.0339(9) Uani 1 1 d . . . H12A H 0.768(2) 0.808(2) 0.4895(15) 0.041 Uiso 1 1 d . . . B13A B 0.8888(3) 0.8461(3) 0.5450(2) 0.0370(10) Uani 1 1 d . . . H13A H 0.868(2) 0.897(3) 0.5735(16) 0.044 Uiso 1 1 d . . . C11A C 1.0996(2) 0.5979(2) 0.49472(17) 0.0372(9) Uani 1 1 d . . . H11D H 1.0870 0.5506 0.5212 0.056 Uiso 1 1 calc R . . H11E H 1.1522 0.6250 0.5039 0.056 Uiso 1 1 calc R . . H11F H 1.1023 0.5722 0.4578 0.056 Uiso 1 1 calc R . . C81A C 0.9765(3) 0.7882(3) 0.63332(16) 0.0535(12) Uani 1 1 d . . . H81A H 0.9287 0.8131 0.6519 0.080 Uiso 1 1 calc R . . H81B H 1.0227 0.8291 0.6376 0.080 Uiso 1 1 calc R . . H81C H 0.9902 0.7301 0.6495 0.080 Uiso 1 1 calc R . . C41A C 1.1394(2) 0.8323(3) 0.43943(16) 0.0380(9) Uani 1 1 d . . . H41A H 1.1826 0.8396 0.4680 0.046 Uiso 1 1 calc R . . C42A C 1.1272(2) 0.7567(3) 0.40674(15) 0.0368(9) Uani 1 1 d . . . H42A H 1.1595 0.7001 0.4089 0.044 Uiso 1 1 calc R . . C43A C 1.0617(2) 0.7717(3) 0.37164(15) 0.0381(9) Uani 1 1 d . . . H43A H 1.0395 0.7287 0.3440 0.046 Uiso 1 1 calc R . . C44A C 1.0320(2) 0.8593(3) 0.38230(16) 0.0426(10) Uani 1 1 d . . . H44A H 0.9860 0.8897 0.3629 0.051 Uiso 1 1 calc R . . C45A C 1.0809(2) 0.8966(2) 0.42477(17) 0.0391(9) Uani 1 1 d . . . H45A H 1.0757 0.9582 0.4404 0.047 Uiso 1 1 calc R . . Co4B Co 0.23414(3) -0.02176(3) 0.193895(18) 0.02654(12) Uani 1 1 d . . . C1B C 0.2121(2) 0.0914(2) 0.23779(14) 0.0290(8) Uani 1 1 d . . . B2B B 0.2866(3) 0.1133(3) 0.20139(18) 0.0347(10) Uani 1 1 d . . . H2B H 0.278(2) 0.166(3) 0.1708(15) 0.042 Uiso 1 1 d . . . B3B B 0.2095(2) 0.0137(3) 0.27897(16) 0.0265(8) Uani 1 1 d . . . H3B H 0.154(2) 0.002(2) 0.3057(14) 0.032 Uiso 1 1 d . . . B5B B 0.2914(3) 0.1082(3) 0.28385(16) 0.0284(8) Uani 1 1 d . . . H5B H 0.278(2) 0.162(2) 0.3123(14) 0.034 Uiso 1 1 d . . . B6B B 0.3596(3) 0.0268(3) 0.18495(17) 0.0343(9) Uani 1 1 d . . . H6B H 0.383(2) 0.034(2) 0.1431(16) 0.041 Uiso 1 1 d . . . B7B B 0.2726(2) -0.0863(3) 0.26792(16) 0.0278(8) Uani 1 1 d . . . H7B H 0.242(2) -0.145(2) 0.2849(14) 0.033 Uiso 1 1 d . . . C8B C 0.2979(2) -0.0055(2) 0.31515(13) 0.0282(7) Uani 1 1 d . . . B9B B 0.3813(3) 0.1058(3) 0.23712(18) 0.0341(9) Uani 1 1 d . . . H9B H 0.421(2) 0.172(3) 0.2330(15) 0.041 Uiso 1 1 d . . . B10B B 0.3486(2) -0.0799(3) 0.21676(17) 0.0293(9) Uani 1 1 d . . . H10B H 0.366(2) -0.142(2) 0.1958(14) 0.035 Uiso 1 1 d . . . B11B B 0.3841(2) 0.0492(3) 0.29894(16) 0.0290(8) Uani 1 1 d . . . H11B H 0.421(2) 0.074(2) 0.3340(15) 0.035 Uiso 1 1 d . . . B12B B 0.4241(2) -0.0011(3) 0.23876(17) 0.0314(9) Uani 1 1 d . . . H12B H 0.492(2) -0.014(2) 0.2328(15) 0.038 Uiso 1 1 d . . . B13B B 0.3724(2) -0.0677(3) 0.28767(16) 0.0280(8) Uani 1 1 d . . . H13B H 0.405(2) -0.120(2) 0.3154(14) 0.034 Uiso 1 1 d . . . C11B C 0.1379(2) 0.1523(3) 0.23501(16) 0.0377(9) Uani 1 1 d . . . H11Z H 0.1463 0.2041 0.2590 0.057 Uiso 1 1 calc R . . H11Y H 0.0896 0.1193 0.2471 0.057 Uiso 1 1 calc R . . H11X H 0.1301 0.1728 0.1972 0.057 Uiso 1 1 calc R . . C41B C 0.2304(3) -0.0573(5) 0.1133(2) 0.0750(19) Uani 1 1 d . . . H41B H 0.2765 -0.0522 0.0866 0.090 Uiso 1 1 calc R . . C42B C 0.1731(3) 0.0056(3) 0.12277(16) 0.0496(11) Uani 1 1 d . . . H42B H 0.1703 0.0655 0.1046 0.059 Uiso 1 1 calc R . . C43B C 0.1183(2) -0.0260(4) 0.16125(17) 0.0514(12) Uani 1 1 d . . . H43B H 0.0692 0.0062 0.1754 0.062 Uiso 1 1 calc R . . C44B C 0.1442(5) -0.1127(5) 0.1764(2) 0.091(3) Uani 1 1 d . . . H44B H 0.1168 -0.1551 0.2022 0.109 Uiso 1 1 calc R . . C45B C 0.2140(4) -0.1283(4) 0.1443(3) 0.087(2) Uani 1 1 d . . . H45B H 0.2466 -0.1848 0.1447 0.105 Uiso 1 1 calc R . . C81B C 0.2802(2) -0.0176(3) 0.37550(14) 0.0386(9) Uani 1 1 d . . . H81D H 0.2400 -0.0654 0.3803 0.058 Uiso 1 1 calc R . . H81E H 0.2586 0.0384 0.3906 0.058 Uiso 1 1 calc R . . H81F H 0.3306 -0.0335 0.3947 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 Co4A 0.0173(2) 0.0236(2) 0.0243(2) 0.00176(18) 0.00205(17) -0.00077(17) C1A 0.0228(16) 0.0232(16) 0.0267(17) 0.0045(13) 0.0032(13) -0.0023(13) B2A 0.0241(18) 0.0248(18) 0.0234(19) 0.0004(15) 0.0004(14) -0.0060(14) B3A 0.0173(17) 0.042(2) 0.028(2) 0.0028(18) -0.0031(14) -0.0072(16) B5A 0.0232(17) 0.0266(19) 0.0206(18) 0.0004(15) -0.0008(14) -0.0048(14) B6A 0.0162(17) 0.039(2) 0.030(2) 0.0086(17) -0.0029(15) -0.0022(16) B7A 0.034(2) 0.024(2) 0.036(2) -0.0041(17) 0.0072(17) -0.0066(17) C8A 0.037(2) 0.0323(19) 0.0261(18) -0.0108(15) 0.0045(15) -0.0085(15) B9A 0.0194(18) 0.030(2) 0.030(2) 0.0027(17) -0.0030(15) -0.0030(15) B10A 0.024(2) 0.030(2) 0.045(3) 0.0088(19) 0.0054(17) 0.0032(16) B11A 0.029(2) 0.031(2) 0.033(2) 0.0002(18) 0.0083(17) -0.0042(16) B12A 0.0183(18) 0.037(2) 0.047(3) 0.010(2) 0.0052(16) 0.0038(17) B13A 0.032(2) 0.031(2) 0.048(3) -0.002(2) 0.016(2) 0.0010(17) C11A 0.0261(19) 0.033(2) 0.052(2) 0.0104(18) 0.0052(16) 0.0041(15) C81A 0.069(3) 0.060(3) 0.032(2) -0.013(2) 0.004(2) -0.025(2) C41A 0.0193(17) 0.051(2) 0.044(2) 0.0078(19) 0.0071(15) -0.0076(16) C42A 0.035(2) 0.039(2) 0.036(2) 0.0092(17) 0.0188(16) 0.0056(17) C43A 0.046(2) 0.043(2) 0.0255(19) 0.0027(16) 0.0119(16) -0.0112(18) C44A 0.031(2) 0.055(3) 0.042(2) 0.030(2) 0.0112(17) 0.0006(18) C45A 0.040(2) 0.0253(19) 0.052(2) 0.0052(17) 0.0196(19) -0.0051(16) Co4B 0.0302(2) 0.0255(2) 0.0239(2) -0.00246(19) -0.01021(19) 0.00269(19) C1B 0.036(2) 0.0241(17) 0.0273(18) -0.0004(14) -0.0064(14) 0.0036(14) B2B 0.048(3) 0.025(2) 0.031(2) 0.0049(18) -0.0022(18) 0.0010(18) B3B 0.0251(19) 0.027(2) 0.027(2) 0.0054(17) -0.0035(15) -0.0003(15) B5B 0.033(2) 0.027(2) 0.025(2) -0.0017(17) -0.0002(16) -0.0021(16) B6B 0.035(2) 0.043(3) 0.025(2) -0.0039(19) 0.0050(16) -0.0039(19) B7B 0.026(2) 0.0251(19) 0.032(2) 0.0038(16) -0.0037(16) 0.0011(16) C8B 0.0281(18) 0.035(2) 0.0212(17) 0.0068(14) -0.0063(13) -0.0034(14) B9B 0.038(2) 0.032(2) 0.033(2) -0.0008(18) 0.0076(18) -0.0074(18) B10B 0.028(2) 0.030(2) 0.029(2) -0.0034(17) -0.0039(16) 0.0030(16) B11B 0.0240(19) 0.035(2) 0.028(2) -0.0056(17) -0.0001(15) -0.0030(16) B12B 0.023(2) 0.041(2) 0.030(2) -0.0039(18) 0.0041(16) -0.0036(17) B13B 0.0242(19) 0.034(2) 0.026(2) 0.0016(17) -0.0025(15) 0.0013(16) C11B 0.045(2) 0.034(2) 0.034(2) 0.0027(17) -0.0052(17) 0.0119(17) C41B 0.044(3) 0.129(5) 0.053(3) -0.056(3) -0.012(2) 0.012(3) C42B 0.050(3) 0.065(3) 0.034(2) 0.004(2) -0.0241(19) -0.002(2) C43B 0.029(2) 0.085(4) 0.040(2) -0.031(2) -0.0059(17) 0.000(2) C44B 0.124(6) 0.097(5) 0.052(3) 0.030(3) -0.052(4) -0.086(5) C45B 0.098(5) 0.043(3) 0.122(6) -0.041(4) -0.082(5) 0.015(3) C81B 0.0287(19) 0.060(3) 0.0269(19) 0.0051(18) 0.0010(14) 0.0051(17) _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 Co4A C45A 2.031(3) . ? Co4A C1A 2.042(3) . ? Co4A C44A 2.044(4) . ? Co4A C41A 2.053(3) . ? Co4A C42A 2.076(3) . ? Co4A C43A 2.077(4) . ? Co4A B7A 2.126(4) . ? Co4A B10A 2.137(4) . ? Co4A B6A 2.188(4) . ? Co4A B3A 2.194(4) . ? Co4A B2A 2.201(4) . ? C1A C11A 1.528(5) . ? C1A B2A 1.529(5) . ? C1A B3A 1.543(5) . ? C1A B5A 1.730(5) . ? B2A B6A 1.793(6) . ? B2A B9A 1.801(5) . ? B2A B5A 2.020(5) . ? B2A H2A 1.13(3) . ? B3A C8A 1.716(5) . ? B3A B7A 1.845(6) . ? B3A B5A 1.964(5) . ? B3A H3A 0.96(4) . ? B5A B11A 1.793(6) . ? B5A C8A 1.862(5) . ? B5A B9A 1.873(5) . ? B5A H5A 1.12(3) . ? B6A B12A 1.749(6) . ? B6A B9A 1.771(6) . ? B6A B10A 1.783(6) . ? B6A H6A 1.12(4) . ? B7A C8A 1.713(5) . ? B7A B13A 1.742(6) . ? B7A B10A 1.768(6) . ? B7A H7A 1.03(4) . ? C8A C81A 1.515(5) . ? C8A B13A 1.685(6) . ? C8A B11A 1.694(5) . ? B9A B11A 1.736(6) . ? B9A B12A 1.738(6) . ? B9A H9A 1.12(4) . ? B10A B13A 1.779(6) . ? B10A B12A 1.791(6) . ? B10A H10A 1.12(4) . ? B11A B13A 1.775(6) . ? B11A B12A 1.777(6) . ? B11A H11A 1.02(4) . ? B12A B13A 1.768(7) . ? B12A H12A 1.11(4) . ? B13A H13A 1.09(4) . ? C11A H11D 0.9800 . ? C11A H11E 0.9800 . ? C11A H11F 0.9800 . ? C81A H81A 0.9800 . ? C81A H81B 0.9800 . ? C81A H81C 0.9800 . ? C41A C42A 1.398(6) . ? C41A C45A 1.404(5) . ? C41A H41A 1.0000 . ? C42A C43A 1.392(5) . ? C42A H42A 1.0000 . ? C43A C44A 1.420(6) . ? C43A H43A 1.0000 . ? C44A C45A 1.424(6) . ? C44A H44A 1.0000 . ? C45A H45A 1.0000 . ? Co4B C45B 2.026(5) . ? Co4B C1B 2.035(3) . ? Co4B C41B 2.038(4) . ? Co4B C42B 2.045(4) . ? Co4B C44B 2.052(5) . ? Co4B C43B 2.063(4) . ? Co4B B7B 2.142(4) . ? Co4B B10B 2.143(4) . ? Co4B B3B 2.180(4) . ? Co4B B6B 2.194(4) . ? Co4B B2B 2.201(4) . ? C1B C11B 1.521(5) . ? C1B B3B 1.536(5) . ? C1B B2B 1.546(6) . ? C1B B5B 1.738(5) . ? B2B B9B 1.786(6) . ? B2B B6B 1.808(6) . ? B2B B5B 2.015(6) . ? B2B H2B 1.10(4) . ? B3B C8B 1.722(5) . ? B3B B7B 1.839(6) . ? B3B B5B 1.953(6) . ? B3B H3B 1.13(4) . ? B5B B11B 1.796(6) . ? B5B B9B 1.865(6) . ? B5B C8B 1.865(5) . ? B5B H5B 1.08(4) . ? B6B B12B 1.737(6) . ? B6B B9B 1.773(6) . ? B6B B10B 1.783(6) . ? B6B H6B 1.10(4) . ? B7B C8B 1.721(5) . ? B7B B13B 1.730(6) . ? B7B B10B 1.767(6) . ? B7B H7B 1.09(4) . ? C8B C81B 1.511(5) . ? C8B B13B 1.677(5) . ? C8B B11B 1.681(5) . ? B9B B11B 1.730(6) . ? B9B B12B 1.746(6) . ? B9B H9B 1.18(4) . ? B10B B13B 1.783(6) . ? B10B B12B 1.792(6) . ? B10B H10B 1.10(4) . ? B11B B12B 1.775(6) . ? B11B B13B 1.779(6) . ? B11B H11B 1.11(4) . ? B12B B13B 1.770(6) . ? B12B H12B 1.15(4) . ? B13B H13B 1.16(4) . ? C11B H11Z 0.9800 . ? C11B H11Y 0.9800 . ? C11B H11X 0.9800 . ? C41B C45B 1.330(9) . ? C41B C42B 1.351(7) . ? C41B H41B 1.0000 . ? C42B C43B 1.384(6) . ? C42B H42B 1.0000 . ? C43B C44B 1.412(8) . ? C43B H43B 1.0000 . ? C44B C45B 1.407(9) . ? C44B H44B 1.0000 . ? C45B H45B 1.0000 . ? C81B H81D 0.9800 . ? C81B H81E 0.9800 . ? C81B H81F 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 C45A Co4A C1A 146.57(15) . . ? C45A Co4A C44A 40.92(17) . . ? C1A Co4A C44A 153.63(16) . . ? C45A Co4A C41A 40.22(15) . . ? C1A Co4A C41A 107.57(14) . . ? C44A Co4A C41A 67.71(16) . . ? C45A Co4A C42A 67.01(15) . . ? C1A Co4A C42A 92.75(14) . . ? C44A Co4A C42A 66.80(15) . . ? C41A Co4A C42A 39.56(16) . . ? C45A Co4A C43A 67.90(16) . . ? C1A Co4A C43A 113.38(14) . . ? C44A Co4A C43A 40.32(16) . . ? C41A Co4A C43A 66.89(16) . . ? C42A Co4A C43A 39.18(15) . . ? C45A Co4A B7A 90.22(16) . . ? C1A Co4A B7A 88.83(15) . . ? C44A Co4A B7A 117.49(17) . . ? C41A Co4A B7A 101.47(16) . . ? C42A Co4A B7A 139.06(17) . . ? C43A Co4A B7A 156.92(16) . . ? C45A Co4A B10A 93.92(16) . . ? C1A Co4A B10A 110.22(14) . . ? C44A Co4A B10A 90.05(16) . . ? C41A Co4A B10A 130.05(16) . . ? C42A Co4A B10A 156.68(16) . . ? C43A Co4A B10A 122.45(17) . . ? B7A Co4A B10A 49.01(17) . . ? C45A Co4A B6A 127.46(16) . . ? C1A Co4A B6A 85.91(14) . . ? C44A Co4A B6A 95.99(15) . . ? C41A Co4A B6A 163.53(15) . . ? C42A Co4A B6A 133.00(16) . . ? C43A Co4A B6A 99.40(16) . . ? B7A Co4A B6A 87.93(16) . . ? B10A Co4A B6A 48.69(17) . . ? C45A Co4A B3A 117.37(17) . . ? C1A Co4A B3A 42.52(15) . . ? C44A Co4A B3A 158.27(17) . . ? C41A Co4A B3A 95.32(15) . . ? C42A Co4A B3A 109.21(15) . . ? C43A Co4A B3A 146.19(16) . . ? B7A Co4A B3A 50.53(17) . . ? B10A Co4A B3A 91.17(16) . . ? B6A Co4A B3A 101.08(15) . . ? C45A Co4A B2A 165.14(16) . . ? C1A Co4A B2A 42.04(13) . . ? C44A Co4A B2A 124.96(16) . . ? C41A Co4A B2A 139.41(15) . . ? C42A Co4A B2A 105.06(15) . . ? C43A Co4A B2A 97.88(15) . . ? B7A Co4A B2A 103.21(15) . . ? B10A Co4A B2A 90.25(15) . . ? B6A Co4A B2A 48.22(15) . . ? B3A Co4A B2A 76.73(15) . . ? C11A C1A B2A 117.6(3) . . ? C11A C1A B3A 117.0(3) . . ? B2A C1A B3A 125.3(3) . . ? C11A C1A B5A 121.5(3) . . ? B2A C1A B5A 76.3(2) . . ? B3A C1A B5A 73.5(2) . . ? C11A C1A Co4A 129.1(2) . . ? B2A C1A Co4A 74.53(19) . . ? B3A C1A Co4A 74.0(2) . . ? B5A C1A Co4A 109.4(2) . . ? C1A B2A B6A 120.3(3) . . ? C1A B2A B9A 113.0(3) . . ? B6A B2A B9A 59.0(2) . . ? C1A B2A B5A 56.3(2) . . ? B6A B2A B5A 99.6(2) . . ? B9A B2A B5A 58.35(19) . . ? C1A B2A Co4A 63.43(17) . . ? B6A B2A Co4A 65.50(17) . . ? B9A B2A Co4A 108.9(2) . . ? B5A B2A Co4A 93.78(18) . . ? C1A B2A H2A 114.7(18) . . ? B6A B2A H2A 120.8(18) . . ? B9A B2A H2A 116.2(18) . . ? B5A B2A H2A 129.0(17) . . ? Co4A B2A H2A 129.3(18) . . ? C1A B3A C8A 114.8(3) . . ? C1A B3A B7A 118.7(3) . . ? C8A B3A B7A 57.4(2) . . ? C1A B3A B5A 57.6(2) . . ? C8A B3A B5A 60.3(2) . . ? B7A B3A B5A 101.2(2) . . ? C1A B3A Co4A 63.47(18) . . ? C8A B3A Co4A 105.9(2) . . ? B7A B3A Co4A 62.82(18) . . ? B5A B3A Co4A 95.58(19) . . ? C1A B3A H3A 123(2) . . ? C8A B3A H3A 111(2) . . ? B7A B3A H3A 114(2) . . ? B5A B3A H3A 130(2) . . ? Co4A B3A H3A 131(2) . . ? C1A B5A B11A 134.1(3) . . ? C1A B5A C8A 99.7(2) . . ? B11A B5A C8A 55.2(2) . . ? C1A B5A B9A 101.0(2) . . ? B11A B5A B9A 56.5(2) . . ? C8A B5A B9A 101.2(3) . . ? C1A B5A B3A 48.86(19) . . ? B11A B5A B3A 104.4(3) . . ? C8A B5A B3A 53.22(19) . . ? B9A B5A B3A 120.2(3) . . ? C1A B5A B2A 47.34(17) . . ? B11A B5A B2A 105.2(3) . . ? C8A B5A B2A 116.0(2) . . ? B9A B5A B2A 54.96(19) . . ? B3A B5A B2A 86.4(2) . . ? C1A B5A H5A 112.6(18) . . ? B11A B5A H5A 112.8(18) . . ? C8A B5A H5A 114.3(17) . . ? B9A B5A H5A 124.5(18) . . ? B3A B5A H5A 115.2(18) . . ? B2A B5A H5A 128.2(17) . . ? B12A B6A B9A 59.2(2) . . ? B12A B6A B10A 60.9(2) . . ? B9A B6A B10A 107.4(3) . . ? B12A B6A B2A 114.3(3) . . ? B9A B6A B2A 60.7(2) . . ? B10A B6A B2A 118.6(3) . . ? B12A B6A Co4A 114.6(3) . . ? B9A B6A Co4A 110.7(2) . . ? B10A B6A Co4A 64.18(18) . . ? B2A B6A Co4A 66.27(16) . . ? B12A B6A H6A 116.9(19) . . ? B9A B6A H6A 118.7(19) . . ? B10A B6A H6A 122.6(19) . . ? B2A B6A H6A 113.1(19) . . ? Co4A B6A H6A 121.3(19) . . ? C8A B7A B13A 58.4(2) . . ? C8A B7A B10A 105.3(3) . . ? B13A B7A B10A 60.9(3) . . ? C8A B7A B3A 57.5(2) . . ? B13A B7A B3A 111.4(3) . . ? B10A B7A B3A 117.8(3) . . ? C8A B7A Co4A 109.0(2) . . ? B13A B7A Co4A 116.2(3) . . ? B10A B7A Co4A 65.8(2) . . ? B3A B7A Co4A 66.65(18) . . ? C8A B7A H7A 116(2) . . ? B13A B7A H7A 118(2) . . ? B10A B7A H7A 129(2) . . ? B3A B7A H7A 109(2) . . ? Co4A B7A H7A 122(2) . . ? C81A C8A B13A 117.1(3) . . ? C81A C8A B11A 117.0(3) . . ? B13A C8A B11A 63.4(2) . . ? C81A C8A B7A 120.7(3) . . ? B13A C8A B7A 61.7(2) . . ? B11A C8A B7A 112.8(3) . . ? C81A C8A B3A 110.2(3) . . ? B13A C8A B3A 121.2(3) . . ? B11A C8A B3A 121.2(3) . . ? B7A C8A B3A 65.1(2) . . ? C81A C8A B5A 120.6(3) . . ? B13A C8A B5A 111.9(3) . . ? B11A C8A B5A 60.3(2) . . ? B7A C8A B5A 110.9(3) . . ? B3A C8A B5A 66.4(2) . . ? B11A B9A B12A 61.5(3) . . ? B11A B9A B6A 108.0(3) . . ? B12A B9A B6A 59.8(2) . . ? B11A B9A B2A 118.0(3) . . ? B12A B9A B2A 114.5(3) . . ? B6A B9A B2A 60.2(2) . . ? B11A B9A B5A 59.4(2) . . ? B12A B9A B5A 108.5(3) . . ? B6A B9A B5A 106.3(3) . . ? B2A B9A B5A 66.7(2) . . ? B11A B9A H9A 119.9(18) . . ? B12A B9A H9A 123.1(18) . . ? B6A B9A H9A 125.5(18) . . ? B2A B9A H9A 111.7(18) . . ? B5A B9A H9A 119.3(18) . . ? B7A B10A B13A 58.8(2) . . ? B7A B10A B6A 115.0(3) . . ? B13A B10A B6A 108.2(3) . . ? B7A B10A B12A 108.6(3) . . ? B13A B10A B12A 59.4(2) . . ? B6A B10A B12A 58.6(2) . . ? B7A B10A Co4A 65.17(19) . . ? B13A B10A Co4A 114.0(3) . . ? B6A B10A Co4A 67.14(19) . . ? B12A B10A Co4A 115.2(3) . . ? B7A B10A H10A 118(2) . . ? B13A B10A H10A 117.0(19) . . ? B6A B10A H10A 122.9(19) . . ? B12A B10A H10A 120(2) . . ? Co4A B10A H10A 118(2) . . ? C8A B11A B9A 114.6(3) . . ? C8A B11A B13A 58.1(2) . . ? B9A B11A B13A 109.7(3) . . ? C8A B11A B12A 107.3(3) . . ? B9A B11A B12A 59.3(2) . . ? B13A B11A B12A 59.7(3) . . ? C8A B11A B5A 64.5(2) . . ? B9A B11A B5A 64.1(2) . . ? B13A B11A B5A 111.0(3) . . ? B12A B11A B5A 110.4(3) . . ? C8A B11A H11A 116(2) . . ? B9A B11A H11A 122(2) . . ? B13A B11A H11A 121(2) . . ? B12A B11A H11A 126(2) . . ? B5A B11A H11A 116(2) . . ? B9A B12A B6A 61.0(2) . . ? B9A B12A B13A 110.0(3) . . ? B6A B12A B13A 110.3(3) . . ? B9A B12A B11A 59.2(2) . . ? B6A B12A B11A 107.1(3) . . ? B13A B12A B11A 60.1(2) . . ? B9A B12A B10A 108.5(3) . . ? B6A B12A B10A 60.5(2) . . ? B13A B12A B10A 60.0(2) . . ? B11A B12A B10A 105.5(3) . . ? B9A B12A H12A 125(2) . . ? B6A B12A H12A 123.1(19) . . ? B13A B12A H12A 116(2) . . ? B11A B12A H12A 123.8(19) . . ? B10A B12A H12A 120(2) . . ? C8A B13A B7A 59.9(2) . . ? C8A B13A B12A 108.1(3) . . ? B7A B13A B12A 110.9(3) . . ? C8A B13A B11A 58.6(2) . . ? B7A B13A B11A 107.5(3) . . ? B12A B13A B11A 60.2(2) . . ? C8A B13A B10A 106.0(3) . . ? B7A B13A B10A 60.3(2) . . ? B12A B13A B10A 60.7(3) . . ? B11A B13A B10A 106.1(3) . . ? C8A B13A H13A 113(2) . . ? B7A B13A H13A 116(2) . . ? B12A B13A H13A 128(2) . . ? B11A B13A H13A 120(2) . . ? B10A B13A H13A 130(2) . . ? C1A C11A H11D 109.5 . . ? C1A C11A H11E 109.5 . . ? H11D C11A H11E 109.5 . . ? C1A C11A H11F 109.5 . . ? H11D C11A H11F 109.5 . . ? H11E C11A H11F 109.5 . . ? C8A C81A H81A 109.5 . . ? C8A C81A H81B 109.5 . . ? H81A C81A H81B 109.5 . . ? C8A C81A H81C 109.5 . . ? H81A C81A H81C 109.5 . . ? H81B C81A H81C 109.5 . . ? C42A C41A C45A 108.0(4) . . ? C42A C41A Co4A 71.1(2) . . ? C45A C41A Co4A 69.0(2) . . ? C42A C41A H41A 126.0 . . ? C45A C41A H41A 126.0 . . ? Co4A C41A H41A 126.0 . . ? C43A C42A C41A 109.3(3) . . ? C43A C42A Co4A 70.4(2) . . ? C41A C42A Co4A 69.3(2) . . ? C43A C42A H42A 125.3 . . ? C41A C42A H42A 125.3 . . ? Co4A C42A H42A 125.3 . . ? C42A C43A C44A 107.5(4) . . ? C42A C43A Co4A 70.4(2) . . ? C44A C43A Co4A 68.6(2) . . ? C42A C43A H43A 126.3 . . ? C44A C43A H43A 126.3 . . ? Co4A C43A H43A 126.3 . . ? C43A C44A C45A 107.5(4) . . ? C43A C44A Co4A 71.1(2) . . ? C45A C44A Co4A 69.0(2) . . ? C43A C44A H44A 126.2 . . ? C45A C44A H44A 126.2 . . ? Co4A C44A H44A 126.2 . . ? C41A C45A C44A 107.6(3) . . ? C41A C45A Co4A 70.8(2) . . ? C44A C45A Co4A 70.0(2) . . ? C41A C45A H45A 126.2 . . ? C44A C45A H45A 126.2 . . ? Co4A C45A H45A 126.2 . . ? C45B Co4B C1B 159.7(2) . . ? C45B Co4B C41B 38.2(3) . . ? C1B Co4B C41B 136.0(2) . . ? C45B Co4B C42B 64.6(2) . . ? C1B Co4B C42B 101.11(17) . . ? C41B Co4B C42B 38.6(2) . . ? C45B Co4B C44B 40.4(3) . . ? C1B Co4B C44B 122.2(3) . . ? C41B Co4B C44B 66.7(2) . . ? C42B Co4B C44B 66.63(19) . . ? C45B Co4B C43B 66.1(2) . . ? C1B Co4B C43B 93.71(16) . . ? C41B Co4B C43B 65.91(18) . . ? C42B Co4B C43B 39.37(18) . . ? C44B Co4B C43B 40.1(2) . . ? C45B Co4B B7B 101.4(2) . . ? C1B Co4B B7B 89.05(14) . . ? C41B Co4B B7B 134.8(2) . . ? C42B Co4B B7B 161.73(17) . . ? C44B Co4B B7B 95.12(18) . . ? C43B Co4B B7B 125.67(18) . . ? C45B Co4B B10B 88.85(19) . . ? C1B Co4B B10B 110.87(14) . . ? C41B Co4B B10B 99.88(19) . . ? C42B Co4B B10B 137.00(18) . . ? C44B Co4B B10B 114.6(3) . . ? C43B Co4B B10B 153.61(18) . . ? B7B Co4B B10B 48.69(15) . . ? C45B Co4B B3B 136.8(3) . . ? C1B Co4B B3B 42.58(14) . . ? C41B Co4B B3B 167.56(18) . . ? C42B Co4B B3B 131.92(17) . . ? C44B Co4B B3B 103.1(2) . . ? C43B Co4B B3B 101.77(15) . . ? B7B Co4B B3B 50.35(15) . . ? B10B Co4B B3B 90.78(15) . . ? C45B Co4B B6B 110.7(3) . . ? C1B Co4B B6B 86.82(15) . . ? C41B Co4B B6B 91.0(2) . . ? C42B Co4B B6B 108.01(17) . . ? C44B Co4B B6B 150.9(3) . . ? C43B Co4B B6B 146.83(19) . . ? B7B Co4B B6B 87.50(16) . . ? B10B Co4B B6B 48.52(16) . . ? B3B Co4B B6B 100.86(15) . . ? C45B Co4B B2B 146.4(3) . . ? C1B Co4B B2B 42.58(15) . . ? C41B Co4B B2B 109.3(2) . . ? C42B Co4B B2B 94.50(18) . . ? C44B Co4B B2B 154.9(3) . . ? C43B Co4B B2B 114.89(19) . . ? B7B Co4B B2B 103.17(16) . . ? B10B Co4B B2B 90.44(16) . . ? B3B Co4B B2B 76.74(15) . . ? B6B Co4B B2B 48.57(17) . . ? C11B C1B B3B 117.3(3) . . ? C11B C1B B2B 118.8(3) . . ? B3B C1B B2B 123.8(3) . . ? C11B C1B B5B 122.8(3) . . ? B3B C1B B5B 73.0(2) . . ? B2B C1B B5B 75.4(3) . . ? C11B C1B Co4B 128.1(2) . . ? B3B C1B Co4B 73.8(2) . . ? B2B C1B Co4B 74.5(2) . . ? B5B C1B Co4B 109.1(2) . . ? C1B B2B B9B 113.3(3) . . ? C1B B2B B6B 120.1(3) . . ? B9B B2B B6B 59.1(2) . . ? C1B B2B B5B 56.6(2) . . ? B9B B2B B5B 58.4(2) . . ? B6B B2B B5B 99.7(3) . . ? C1B B2B Co4B 62.93(19) . . ? B9B B2B Co4B 108.9(2) . . ? B6B B2B Co4B 65.50(19) . . ? B5B B2B Co4B 93.7(2) . . ? C1B B2B H2B 116(2) . . ? B9B B2B H2B 119(2) . . ? B6B B2B H2B 117(2) . . ? B5B B2B H2B 135(2) . . ? Co4B B2B H2B 124(2) . . ? C1B B3B C8B 116.0(3) . . ? C1B B3B B7B 120.2(3) . . ? C8B B3B B7B 57.7(2) . . ? C1B B3B B5B 58.3(2) . . ? C8B B3B B5B 60.6(2) . . ? B7B B3B B5B 102.1(3) . . ? C1B B3B Co4B 63.65(19) . . ? C8B B3B Co4B 106.9(2) . . ? B7B B3B Co4B 63.77(18) . . ? B5B B3B Co4B 96.1(2) . . ? C1B B3B H3B 121.5(18) . . ? C8B B3B H3B 110.6(18) . . ? B7B B3B H3B 113.8(18) . . ? B5B B3B H3B 129.2(18) . . ? Co4B B3B H3B 131.2(18) . . ? C1B B5B B11B 134.1(3) . . ? C1B B5B B9B 101.2(3) . . ? B11B B5B B9B 56.4(2) . . ? C1B B5B C8B 100.1(2) . . ? B11B B5B C8B 54.6(2) . . ? B9B B5B C8B 100.9(3) . . ? C1B B5B B3B 48.75(19) . . ? B11B B5B B3B 103.9(3) . . ? B9B B5B B3B 119.6(3) . . ? C8B B5B B3B 53.54(18) . . ? C1B B5B B2B 48.0(2) . . ? B11B B5B B2B 104.9(3) . . ? B9B B5B B2B 54.7(2) . . ? C8B B5B B2B 116.4(3) . . ? B3B B5B B2B 86.5(2) . . ? C1B B5B H5B 111.5(19) . . ? B11B B5B H5B 113.9(19) . . ? B9B B5B H5B 124.7(19) . . ? C8B B5B H5B 115.0(19) . . ? B3B B5B H5B 115.6(19) . . ? B2B B5B H5B 127.2(19) . . ? B12B B6B B9B 59.7(2) . . ? B12B B6B B10B 61.2(2) . . ? B9B B6B B10B 107.7(3) . . ? B12B B6B B2B 114.1(3) . . ? B9B B6B B2B 59.8(2) . . ? B10B B6B B2B 118.4(3) . . ? B12B B6B Co4B 114.7(3) . . ? B9B B6B Co4B 109.7(2) . . ? B10B B6B Co4B 64.25(19) . . ? B2B B6B Co4B 65.9(2) . . ? B12B B6B H6B 121(2) . . ? B9B B6B H6B 122(2) . . ? B10B B6B H6B 122(2) . . ? B2B B6B H6B 112(2) . . ? Co4B B6B H6B 117(2) . . ? C8B B7B B13B 58.2(2) . . ? C8B B7B B10B 105.4(3) . . ? B13B B7B B10B 61.3(2) . . ? C8B B7B B3B 57.7(2) . . ? B13B B7B B3B 111.2(3) . . ? B10B B7B B3B 117.2(3) . . ? C8B B7B Co4B 108.6(2) . . ? B13B B7B Co4B 116.2(2) . . ? B10B B7B Co4B 65.68(18) . . ? B3B B7B Co4B 65.88(17) . . ? C8B B7B H7B 115.0(18) . . ? B13B B7B H7B 117.1(19) . . ? B10B B7B H7B 129.3(19) . . ? B3B B7B H7B 110.0(19) . . ? Co4B B7B H7B 123.2(19) . . ? C81B C8B B13B 117.6(3) . . ? C81B C8B B11B 116.6(3) . . ? B13B C8B B11B 64.0(2) . . ? C81B C8B B7B 121.5(3) . . ? B13B C8B B7B 61.2(2) . . ? B11B C8B B7B 112.7(3) . . ? C81B C8B B3B 111.0(3) . . ? B13B C8B B3B 120.1(3) . . ? B11B C8B B3B 120.5(3) . . ? B7B C8B B3B 64.6(2) . . ? C81B C8B B5B 119.8(3) . . ? B13B C8B B5B 112.5(3) . . ? B11B C8B B5B 60.6(2) . . ? B7B C8B B5B 110.6(2) . . ? B3B C8B B5B 65.9(2) . . ? B11B B9B B12B 61.4(2) . . ? B11B B9B B6B 107.8(3) . . ? B12B B9B B6B 59.2(2) . . ? B11B B9B B2B 118.6(3) . . ? B12B B9B B2B 114.7(3) . . ? B6B B9B B2B 61.1(2) . . ? B11B B9B B5B 59.8(2) . . ? B12B B9B B5B 108.7(3) . . ? B6B B9B B5B 107.0(3) . . ? B2B B9B B5B 67.0(2) . . ? B11B B9B H9B 117.9(18) . . ? B12B B9B H9B 123.0(19) . . ? B6B B9B H9B 127.1(18) . . ? B2B B9B H9B 112.5(18) . . ? B5B B9B H9B 118.0(18) . . ? B7B B10B B6B 115.3(3) . . ? B7B B10B B13B 58.3(2) . . ? B6B B10B B13B 108.0(3) . . ? B7B B10B B12B 108.2(3) . . ? B6B B10B B12B 58.1(2) . . ? B13B B10B B12B 59.3(2) . . ? B7B B10B Co4B 65.64(18) . . ? B6B B10B Co4B 67.23(19) . . ? B13B B10B Co4B 113.8(2) . . ? B12B B10B Co4B 114.7(2) . . ? B7B B10B H10B 118.1(19) . . ? B6B B10B H10B 121.7(19) . . ? B13B B10B H10B 118.6(19) . . ? B12B B10B H10B 121(2) . . ? Co4B B10B H10B 117.1(19) . . ? C8B B11B B9B 114.9(3) . . ? C8B B11B B12B 107.5(3) . . ? B9B B11B B12B 59.7(2) . . ? C8B B11B B13B 57.9(2) . . ? B9B B11B B13B 110.1(3) . . ? B12B B11B B13B 59.7(2) . . ? C8B B11B B5B 64.8(2) . . ? B9B B11B B5B 63.8(2) . . ? B12B B11B B5B 110.6(3) . . ? B13B B11B B5B 111.1(3) . . ? C8B B11B H11B 116.1(19) . . ? B9B B11B H11B 121.6(19) . . ? B12B B11B H11B 125.0(19) . . ? B13B B11B H11B 120.1(19) . . ? B5B B11B H11B 117.3(19) . . ? B6B B12B B9B 61.2(3) . . ? B6B B12B B13B 110.6(3) . . ? B9B B12B B13B 109.7(3) . . ? B6B B12B B11B 107.3(3) . . ? B9B B12B B11B 58.8(2) . . ? B13B B12B B11B 60.2(2) . . ? B6B B12B B10B 60.7(2) . . ? B9B B12B B10B 108.5(3) . . ? B13B B12B B10B 60.1(2) . . ? B11B B12B B10B 105.7(3) . . ? B6B B12B H12B 122.8(18) . . ? B9B B12B H12B 123.1(19) . . ? B13B B12B H12B 117.2(19) . . ? B11B B12B H12B 122.5(18) . . ? B10B B12B H12B 121.8(19) . . ? C8B B13B B7B 60.6(2) . . ? C8B B13B B12B 107.9(3) . . ? B7B B13B B12B 110.9(3) . . ? C8B B13B B11B 58.1(2) . . ? B7B B13B B11B 107.6(3) . . ? B12B B13B B11B 60.0(2) . . ? C8B B13B B10B 106.5(3) . . ? B7B B13B B10B 60.4(2) . . ? B12B B13B B10B 60.6(2) . . ? B11B B13B B10B 105.9(3) . . ? C8B B13B H13B 118.4(18) . . ? B7B B13B H13B 119.4(18) . . ? B12B B13B H13B 123.2(18) . . ? B11B B13B H13B 121.2(18) . . ? B10B B13B H13B 126.7(17) . . ? C1B C11B H11Z 109.5 . . ? C1B C11B H11Y 109.5 . . ? H11Z C11B H11Y 109.5 . . ? C1B C11B H11X 109.5 . . ? H11Z C11B H11X 109.5 . . ? H11Y C11B H11X 109.5 . . ? C45B C41B C42B 108.4(5) . . ? C45B C41B Co4B 70.4(3) . . ? C42B C41B Co4B 70.9(2) . . ? C45B C41B H41B 125.8 . . ? C42B C41B H41B 125.8 . . ? Co4B C41B H41B 125.8 . . ? C41B C42B C43B 109.4(5) . . ? C41B C42B Co4B 70.4(3) . . ? C43B C42B Co4B 71.0(2) . . ? C41B C42B H42B 125.3 . . ? C43B C42B H42B 125.3 . . ? Co4B C42B H42B 125.3 . . ? C42B C43B C44B 107.2(5) . . ? C42B C43B Co4B 69.6(2) . . ? C44B C43B Co4B 69.5(3) . . ? C42B C43B H43B 126.4 . . ? C44B C43B H43B 126.4 . . ? Co4B C43B H43B 126.4 . . ? C45B C44B C43B 104.6(5) . . ? C45B C44B Co4B 68.9(3) . . ? C43B C44B Co4B 70.3(3) . . ? C45B C44B H44B 127.7 . . ? C43B C44B H44B 127.7 . . ? Co4B C44B H44B 127.7 . . ? C41B C45B C44B 110.5(5) . . ? C41B C45B Co4B 71.4(3) . . ? C44B C45B Co4B 70.8(3) . . ? C41B C45B H45B 124.8 . . ? C44B C45B H45B 124.8 . . ? Co4B C45B H45B 124.8 . . ? C8B C81B H81D 109.5 . . ? C8B C81B H81E 109.5 . . ? H81D C81B H81E 109.5 . . ? C8B C81B H81F 109.5 . . ? H81D C81B H81F 109.5 . . ? H81E C81B H81F 109.5 . . ? _diffrn_measured_fraction_theta_max 0.965 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.984 _refine_diff_density_max 1.124 _refine_diff_density_min -0.992 _refine_diff_density_rms 0.093 # Attachment '- compound 6.cif' data_x81633 _database_code_depnum_ccdc_archive 'CCDC 887365' #TrackingRef '- compound 6.cif' _audit_update_record ; 2011-12-07 # Formatted by publCIF ; _audit_creation_method SHELXL-97 _chemical_name_systematic ? _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C9 H21 B10 Co' _chemical_formula_sum 'C9 H21 B10 Co' _chemical_formula_weight 296.29 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 orthorhombic _symmetry_space_group_name_H-M Pna2(1) 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' _cell_length_a 15.2177(7) _cell_length_b 12.1849(6) _cell_length_c 7.9480(4) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 1473.77(12) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 9970 _cell_measurement_theta_min 2.68 _cell_measurement_theta_max 29.46 _exptl_crystal_description PLATE _exptl_crystal_colour red _exptl_crystal_size_max 0.55 _exptl_crystal_size_mid 0.54 _exptl_crystal_size_min 0.22 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.335 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 608 _exptl_absorpt_coefficient_mu 1.138 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.663 _exptl_absorpt_correction_T_max 0.779 _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 33584 _diffrn_reflns_av_R_equivalents 0.0339 _diffrn_reflns_av_sigmaI/netI 0.0364 _diffrn_reflns_limit_h_min -22 _diffrn_reflns_limit_h_max 22 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -11 _diffrn_reflns_limit_l_max 11 _diffrn_reflns_theta_min 2.68 _diffrn_reflns_theta_max 32.34 _reflns_number_total 4903 _reflns_number_gt 3752 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker APEX2' _computing_cell_refinement 'Bruker APEX2' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _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^)+(0.0378P)^2^+3.2937P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.06(3) _refine_ls_number_reflns 4903 _refine_ls_number_parameters 201 _refine_ls_number_restraints 2 _refine_ls_R_factor_all 0.0752 _refine_ls_R_factor_gt 0.0463 _refine_ls_wR_factor_ref 0.1208 _refine_ls_wR_factor_gt 0.1053 _refine_ls_goodness_of_fit_ref 1.033 _refine_ls_restrained_S_all 1.033 _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 0.85002(2) 0.10990(3) 0.83345(9) 0.01927(9) Uani 1 1 d . . . C1 C 0.8458(2) 0.2167(3) 1.0316(5) 0.0210(7) Uani 1 1 d . . . B2 B 0.8049(3) 0.2793(3) 0.8831(5) 0.0259(8) Uani 1 1 d . . . H2 H 0.741(3) 0.306(3) 0.895(5) 0.031 Uiso 1 1 d . . . B3 B 0.9362(4) 0.1688(5) 1.0398(8) 0.0366(13) Uani 1 1 d . . . H3 H 0.9495 0.1220 1.1583 0.044 Uiso 1 1 calc R . . B5 B 0.9155(3) 0.3298(4) 0.9927(7) 0.0323(10) Uani 1 1 d D . . H5 H 0.906(3) 0.377(3) 1.104(4) 0.039 Uiso 1 1 d D . . B6 B 0.8453(4) 0.2505(4) 0.6747(6) 0.0359(12) Uani 1 1 d . . . H6 H 0.813(3) 0.249(4) 0.588(6) 0.043 Uiso 1 1 d . . . B7 B 0.9919(3) 0.1269(3) 0.8491(10) 0.0374(12) Uani 1 1 d . . . H7 H 1.031(3) 0.049(3) 0.822(9) 0.045 Uiso 1 1 d . . . B8 B 1.0215(4) 0.2524(6) 0.9540(9) 0.0479(16) Uani 1 1 d . . . H8 H 1.0798 0.2628 1.0386 0.057 Uiso 1 1 calc R . . B9 B 0.8807(4) 0.3706(4) 0.7784(6) 0.0401(11) Uani 1 1 d . . . H9 H 0.851(3) 0.449(4) 0.746(6) 0.048 Uiso 1 1 d . . . B10 B 0.9430(4) 0.1636(5) 0.6563(7) 0.0311(11) Uani 1 1 d . . . H10 H 0.954(3) 0.118(4) 0.536(6) 0.037 Uiso 1 1 d . . . B11 B 0.9926(3) 0.3574(3) 0.8289(10) 0.0431(11) Uani 1 1 d . . . H11 H 1.0332 0.4339 0.8384 0.052 Uiso 1 1 calc R . . C12 C 0.9506(4) 0.3028(4) 0.6473(6) 0.0422(11) Uani 1 1 d . . . B13 B 1.0352(4) 0.2347(5) 0.7342(8) 0.0356(12) Uani 1 1 d . . . H13 H 1.1013 0.2279 0.6731 0.043 Uiso 1 1 calc R . . C11 C 0.7915(3) 0.2078(4) 1.1912(5) 0.0344(8) Uani 1 1 d . . . H7A H 0.7290 0.2066 1.1621 0.052 Uiso 1 1 calc R . . H7B H 0.8036 0.2710 1.2638 0.052 Uiso 1 1 calc R . . H7C H 0.8069 0.1400 1.2506 0.052 Uiso 1 1 calc R . . C41 C 0.7480(4) 0.0337(5) 0.7157(8) 0.060(2) Uani 1 1 d . . . H41 H 0.7088 0.0677 0.6292 0.072 Uiso 1 1 calc R . . C42 C 0.8259(5) -0.0201(5) 0.6833(8) 0.059(2) Uani 1 1 d . . . H42 H 0.8521 -0.0330 0.5696 0.071 Uiso 1 1 calc R . . C43 C 0.8603(2) -0.0583(3) 0.8377(14) 0.0463(10) Uani 1 1 d . . . H43 H 0.9152 -0.1021 0.8541 0.056 Uiso 1 1 calc R . . C44 C 0.8020(3) -0.0254(4) 0.9614(7) 0.0368(10) Uani 1 1 d . . . H44 H 0.8088 -0.0393 1.0847 0.044 Uiso 1 1 calc R . . C45 C 0.7331(3) 0.0329(4) 0.8868(7) 0.0422(13) Uani 1 1 d . . . H45 H 0.6815 0.0659 0.9462 0.051 Uiso 1 1 calc R . . C121 C 0.9721(4) 0.3545(4) 0.4768(6) 0.0510(12) Uani 1 1 d . . . H12A H 1.0133 0.4155 0.4928 0.076 Uiso 1 1 calc R . . H12B H 0.9180 0.3820 0.4249 0.076 Uiso 1 1 calc R . . H12C H 0.9989 0.2992 0.4033 0.076 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 0.01768(15) 0.01777(15) 0.02236(17) -0.0029(3) 0.0009(3) -0.00344(13) C1 0.0181(14) 0.0218(16) 0.0231(17) -0.0046(14) -0.0049(13) 0.0036(13) B2 0.0312(19) 0.0269(18) 0.0195(16) -0.0043(13) -0.0040(14) 0.0037(15) B3 0.044(3) 0.030(2) 0.036(3) 0.002(2) -0.016(2) -0.010(2) B5 0.035(2) 0.027(2) 0.035(2) -0.0001(18) -0.0118(19) -0.0067(17) B6 0.062(3) 0.024(2) 0.022(2) 0.0011(18) -0.002(2) -0.012(2) B7 0.0261(16) 0.0367(19) 0.049(3) 0.008(3) -0.009(3) -0.0031(14) B8 0.039(3) 0.047(3) 0.058(3) -0.007(3) -0.015(3) -0.024(3) B9 0.069(3) 0.0236(18) 0.028(2) 0.0025(15) -0.007(2) -0.013(2) B10 0.027(2) 0.034(2) 0.033(3) 0.001(2) 0.0058(19) -0.0055(19) B11 0.049(2) 0.0337(18) 0.047(2) -0.020(3) 0.023(4) -0.0184(17) C12 0.064(3) 0.033(2) 0.030(2) 0.0005(17) 0.006(2) -0.024(2) B13 0.035(3) 0.032(2) 0.040(3) -0.002(2) -0.002(2) -0.003(2) C11 0.039(2) 0.045(2) 0.0193(16) -0.0039(16) 0.0021(15) -0.0060(17) C41 0.070(4) 0.042(3) 0.068(4) 0.019(3) -0.046(3) -0.036(3) C42 0.089(5) 0.047(3) 0.042(3) -0.027(2) 0.022(3) -0.048(3) C43 0.0312(16) 0.0203(13) 0.087(3) -0.020(3) 0.003(4) -0.0028(12) C44 0.051(3) 0.0208(17) 0.039(2) 0.0035(17) 0.000(2) -0.0149(19) C45 0.0202(16) 0.0264(18) 0.080(4) 0.007(2) 0.0045(19) -0.0074(14) C121 0.062(3) 0.047(2) 0.044(3) 0.017(2) -0.004(2) -0.006(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 Co4 C42 2.017(5) . ? Co4 C41 2.036(5) . ? Co4 C1 2.044(4) . ? Co4 C43 2.055(3) . ? Co4 C45 2.056(4) . ? Co4 C44 2.070(4) . ? Co4 B10 2.101(5) . ? Co4 B6 2.129(5) . ? Co4 B7 2.172(4) . ? Co4 B2 2.211(4) . ? Co4 B3 2.219(6) . ? C1 B3 1.495(8) . ? C1 C11 1.517(6) . ? C1 B2 1.537(5) . ? C1 B5 1.766(6) . ? B2 B6 1.801(7) . ? B2 B9 1.806(7) . ? B2 B5 1.992(6) . ? B2 H2 1.03(4) . ? B3 B8 1.785(9) . ? B3 B7 1.810(10) . ? B3 B5 2.021(7) . ? B3 H3 1.1200 . ? B5 B11 1.785(8) . ? B5 B9 1.852(7) . ? B5 B8 1.893(9) . ? B5 H5 1.065(19) . ? B6 C12 1.739(8) . ? B6 B9 1.764(7) . ? B6 B10 1.832(9) . ? B6 H6 0.85(5) . ? B7 B13 1.729(8) . ? B7 B10 1.761(10) . ? B7 B8 1.799(8) . ? B7 H7 1.15(4) . ? B8 B11 1.679(10) . ? B8 B13 1.772(8) . ? B8 H8 1.1200 . ? B9 C12 1.703(8) . ? B9 B11 1.757(8) . ? B9 H9 1.09(5) . ? B10 C12 1.702(7) . ? B10 B13 1.761(8) . ? B10 H10 1.12(5) . ? B11 C12 1.713(8) . ? B11 B13 1.795(7) . ? B11 H11 1.1200 . ? C12 C121 1.530(6) . ? C12 B13 1.681(8) . ? B13 H13 1.1200 . ? C11 H7A 0.9800 . ? C11 H7B 0.9800 . ? C11 H7C 0.9800 . ? C41 C42 1.379(9) . ? C41 C45 1.379(9) . ? C41 H41 1.0000 . ? C42 C43 1.412(12) . ? C42 H42 1.0000 . ? C43 C44 1.384(9) . ? C43 H43 1.0000 . ? C44 C45 1.398(7) . ? C44 H44 1.0000 . ? C45 H45 1.0000 . ? C121 H12A 0.9800 . ? C121 H12B 0.9800 . ? C121 H12C 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 C42 Co4 C41 39.8(3) . . ? C42 Co4 C1 161.9(2) . . ? C41 Co4 C1 128.4(3) . . ? C42 Co4 C43 40.6(3) . . ? C41 Co4 C43 67.1(3) . . ? C1 Co4 C43 128.6(3) . . ? C42 Co4 C45 66.8(2) . . ? C41 Co4 C45 39.4(3) . . ? C1 Co4 C45 96.02(19) . . ? C43 Co4 C45 66.87(18) . . ? C42 Co4 C44 66.49(19) . . ? C41 Co4 C44 66.0(2) . . ? C1 Co4 C44 96.75(19) . . ? C43 Co4 C44 39.2(3) . . ? C45 Co4 C44 39.6(2) . . ? C42 Co4 B10 88.3(2) . . ? C41 Co4 B10 110.3(3) . . ? C1 Co4 B10 109.8(2) . . ? C43 Co4 B10 105.7(3) . . ? C45 Co4 B10 149.7(2) . . ? C44 Co4 B10 144.6(2) . . ? C42 Co4 B6 106.0(3) . . ? C41 Co4 B6 93.9(2) . . ? C1 Co4 B6 86.7(2) . . ? C43 Co4 B6 144.6(3) . . ? C45 Co4 B6 117.4(2) . . ? C44 Co4 B6 156.9(2) . . ? B10 Co4 B6 51.3(2) . . ? C42 Co4 B7 106.8(3) . . ? C41 Co4 B7 145.8(3) . . ? C1 Co4 B7 85.7(2) . . ? C43 Co4 B7 91.08(15) . . ? C45 Co4 B7 153.1(2) . . ? C44 Co4 B7 113.5(2) . . ? B10 Co4 B7 48.6(3) . . ? B6 Co4 B7 89.5(2) . . ? C42 Co4 B2 141.5(3) . . ? C41 Co4 B2 105.7(2) . . ? C1 Co4 B2 42.12(14) . . ? C43 Co4 B2 162.1(2) . . ? C45 Co4 B2 96.93(17) . . ? C44 Co4 B2 123.09(19) . . ? B10 Co4 B2 92.18(19) . . ? B6 Co4 B2 48.99(18) . . ? B7 Co4 B2 102.07(16) . . ? C42 Co4 B3 143.0(3) . . ? C41 Co4 B3 159.7(3) . . ? C1 Co4 B3 40.8(2) . . ? C43 Co4 B3 105.4(3) . . ? C45 Co4 B3 120.5(2) . . ? C44 Co4 B3 95.9(2) . . ? B10 Co4 B3 89.80(18) . . ? B6 Co4 B3 101.4(2) . . ? B7 Co4 B3 48.7(3) . . ? B2 Co4 B3 75.49(19) . . ? B3 C1 C11 115.9(4) . . ? B3 C1 B2 126.8(4) . . ? C11 C1 B2 117.2(3) . . ? B3 C1 B5 76.1(3) . . ? C11 C1 B5 122.0(3) . . ? B2 C1 B5 73.8(3) . . ? B3 C1 Co4 75.9(3) . . ? C11 C1 Co4 128.0(3) . . ? B2 C1 Co4 74.7(2) . . ? B5 C1 Co4 110.1(3) . . ? C1 B2 B6 118.1(3) . . ? C1 B2 B9 113.6(3) . . ? B6 B2 B9 58.6(2) . . ? C1 B2 B5 58.3(2) . . ? B6 B2 B5 100.0(3) . . ? B9 B2 B5 58.1(3) . . ? C1 B2 Co4 63.14(19) . . ? B6 B2 Co4 63.1(2) . . ? B9 B2 Co4 107.1(3) . . ? B5 B2 Co4 96.0(2) . . ? C1 B2 H2 118(2) . . ? B6 B2 H2 118(2) . . ? B9 B2 H2 117(2) . . ? B5 B2 H2 131(2) . . ? Co4 B2 H2 127(2) . . ? C1 B3 B8 115.4(5) . . ? C1 B3 B7 120.3(4) . . ? B8 B3 B7 60.1(3) . . ? C1 B3 B5 58.0(3) . . ? B8 B3 B5 59.3(3) . . ? B7 B3 B5 101.1(4) . . ? C1 B3 Co4 63.3(2) . . ? B8 B3 Co4 109.4(4) . . ? B7 B3 Co4 64.3(2) . . ? B5 B3 Co4 94.9(3) . . ? C1 B3 H3 113.7 . . ? B8 B3 H3 118.7 . . ? B7 B3 H3 118.4 . . ? B5 B3 H3 132.7 . . ? Co4 B3 H3 124.3 . . ? C1 B5 B11 132.1(3) . . ? C1 B5 B9 101.5(3) . . ? B11 B5 B9 57.8(3) . . ? C1 B5 B8 98.7(3) . . ? B11 B5 B8 54.2(3) . . ? B9 B5 B8 103.2(4) . . ? C1 B5 B2 47.8(2) . . ? B11 B5 B2 107.2(4) . . ? B9 B5 B2 55.9(2) . . ? B8 B5 B2 119.7(3) . . ? C1 B5 B3 45.9(2) . . ? B11 B5 B3 102.4(3) . . ? B9 B5 B3 118.4(3) . . ? B8 B5 B3 54.1(3) . . ? B2 B5 B3 85.0(3) . . ? C1 B5 H5 101(3) . . ? B11 B5 H5 127(3) . . ? B9 B5 H5 125(3) . . ? B8 B5 H5 121(3) . . ? B2 B5 H5 114(3) . . ? B3 B5 H5 113(2) . . ? C12 B6 B9 58.2(3) . . ? C12 B6 B2 111.0(3) . . ? B9 B6 B2 60.9(3) . . ? C12 B6 B10 56.9(3) . . ? B9 B6 B10 105.6(4) . . ? B2 B6 B10 117.6(4) . . ? C12 B6 Co4 109.8(4) . . ? B9 B6 Co4 112.4(3) . . ? B2 B6 Co4 67.9(2) . . ? B10 B6 Co4 63.5(2) . . ? C12 B6 H6 116(3) . . ? B9 B6 H6 125(4) . . ? B2 B6 H6 124(4) . . ? B10 B6 H6 113(4) . . ? Co4 B6 H6 119(3) . . ? B13 B7 B10 60.6(4) . . ? B13 B7 B8 60.3(3) . . ? B10 B7 B8 107.1(4) . . ? B13 B7 B3 114.0(4) . . ? B10 B7 B3 117.3(3) . . ? B8 B7 B3 59.3(4) . . ? B13 B7 Co4 114.9(3) . . ? B10 B7 Co4 63.5(2) . . ? B8 B7 Co4 110.9(3) . . ? B3 B7 Co4 67.0(2) . . ? B13 B7 H7 109(3) . . ? B10 B7 H7 106(3) . . ? B8 B7 H7 131(2) . . ? B3 B7 H7 130(3) . . ? Co4 B7 H7 116(2) . . ? B11 B8 B13 62.6(4) . . ? B11 B8 B3 118.1(5) . . ? B13 B8 B3 113.1(5) . . ? B11 B8 B7 107.9(5) . . ? B13 B8 B7 57.9(4) . . ? B3 B8 B7 60.6(3) . . ? B11 B8 B5 59.6(3) . . ? B13 B8 B5 108.7(5) . . ? B3 B8 B5 66.6(3) . . ? B7 B8 B5 106.6(3) . . ? B11 B8 H8 118.4 . . ? B13 B8 H8 120.8 . . ? B3 B8 H8 114.3 . . ? B7 B8 H8 125.0 . . ? B5 B8 H8 121.4 . . ? C12 B9 B11 59.3(3) . . ? C12 B9 B6 60.2(3) . . ? B11 B9 B6 109.1(4) . . ? C12 B9 B2 112.5(3) . . ? B11 B9 B2 117.2(4) . . ? B6 B9 B2 60.6(3) . . ? C12 B9 B5 104.7(4) . . ? B11 B9 B5 59.2(3) . . ? B6 B9 B5 107.1(3) . . ? B2 B9 B5 66.0(2) . . ? C12 B9 H9 123(3) . . ? B11 B9 H9 122(3) . . ? B6 B9 H9 120(3) . . ? B2 B9 H9 113(3) . . ? B5 B9 H9 125(3) . . ? C12 B10 B7 105.1(4) . . ? C12 B10 B13 58.0(3) . . ? B7 B10 B13 58.8(3) . . ? C12 B10 B6 58.8(3) . . ? B7 B10 B6 114.8(4) . . ? B13 B10 B6 109.5(4) . . ? C12 B10 Co4 112.6(3) . . ? B7 B10 Co4 67.8(2) . . ? B13 B10 Co4 117.0(3) . . ? B6 B10 Co4 65.1(2) . . ? C12 B10 H10 117(2) . . ? B7 B10 H10 123(2) . . ? B13 B10 H10 115(2) . . ? B6 B10 H10 119(2) . . ? Co4 B10 H10 121(2) . . ? B8 B11 C12 107.5(3) . . ? B8 B11 B9 117.3(4) . . ? C12 B11 B9 58.8(3) . . ? B8 B11 B5 66.2(4) . . ? C12 B11 B5 107.2(3) . . ? B9 B11 B5 63.0(3) . . ? B8 B11 B13 61.2(3) . . ? C12 B11 B13 57.2(3) . . ? B9 B11 B13 109.3(4) . . ? B5 B11 B13 112.7(3) . . ? B8 B11 H11 116.7 . . ? C12 B11 H11 125.8 . . ? B9 B11 H11 118.2 . . ? B5 B11 H11 118.0 . . ? B13 B11 H11 121.5 . . ? C121 C12 B13 113.8(5) . . ? C121 C12 B10 117.5(4) . . ? B13 C12 B10 62.7(3) . . ? C121 C12 B9 118.4(4) . . ? B13 C12 B9 117.8(4) . . ? B10 C12 B9 114.5(4) . . ? C121 C12 B11 120.5(4) . . ? B13 C12 B11 63.9(3) . . ? B10 C12 B11 112.1(4) . . ? B9 C12 B11 61.9(3) . . ? C121 C12 B6 117.3(4) . . ? B13 C12 B6 118.2(4) . . ? B10 C12 B6 64.3(3) . . ? B9 C12 B6 61.7(3) . . ? B11 C12 B6 112.4(3) . . ? C12 B13 B7 107.5(4) . . ? C12 B13 B10 59.2(3) . . ? B7 B13 B10 60.6(3) . . ? C12 B13 B8 104.8(5) . . ? B7 B13 B8 61.8(4) . . ? B10 B13 B8 108.2(5) . . ? C12 B13 B11 59.0(3) . . ? B7 B13 B11 105.9(4) . . ? B10 B13 B11 105.7(4) . . ? B8 B13 B11 56.1(4) . . ? C12 B13 H13 123.1 . . ? B7 B13 H13 121.0 . . ? B10 B13 H13 121.8 . . ? B8 B13 H13 122.8 . . ? B11 B13 H13 124.6 . . ? C1 C11 H7A 109.5 . . ? C1 C11 H7B 109.5 . . ? H7A C11 H7B 109.5 . . ? C1 C11 H7C 109.5 . . ? H7A C11 H7C 109.5 . . ? H7B C11 H7C 109.5 . . ? C42 C41 C45 108.8(6) . . ? C42 C41 Co4 69.3(3) . . ? C45 C41 Co4 71.1(3) . . ? C42 C41 H41 125.6 . . ? C45 C41 H41 125.6 . . ? Co4 C41 H41 125.6 . . ? C41 C42 C43 108.2(5) . . ? C41 C42 Co4 70.9(3) . . ? C43 C42 Co4 71.2(3) . . ? C41 C42 H42 125.9 . . ? C43 C42 H42 125.9 . . ? Co4 C42 H42 125.9 . . ? C44 C43 C42 106.5(4) . . ? C44 C43 Co4 71.0(2) . . ? C42 C43 Co4 68.2(3) . . ? C44 C43 H43 126.7 . . ? C42 C43 H43 126.7 . . ? Co4 C43 H43 126.7 . . ? C43 C44 C45 109.1(6) . . ? C43 C44 Co4 69.8(3) . . ? C45 C44 Co4 69.7(3) . . ? C43 C44 H44 125.5 . . ? C45 C44 H44 125.5 . . ? Co4 C44 H44 125.5 . . ? C41 C45 C44 107.4(6) . . ? C41 C45 Co4 69.5(3) . . ? C44 C45 Co4 70.7(3) . . ? C41 C45 H45 126.3 . . ? C44 C45 H45 126.3 . . ? Co4 C45 H45 126.3 . . ? C12 C121 H12A 109.5 . . ? C12 C121 H12B 109.5 . . ? H12A C121 H12B 109.5 . . ? C12 C121 H12C 109.5 . . ? H12A C121 H12C 109.5 . . ? H12B C121 H12C 109.5 . . ? _diffrn_measured_fraction_theta_max 0.956 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 1.025 _refine_diff_density_min -0.609 _refine_diff_density_rms 0.102 # Attachment '- compound 7.cif' data_x81635 _database_code_depnum_ccdc_archive 'CCDC 887366' #TrackingRef '- compound 7.cif' _audit_update_record ; 2011-12-07 # Formatted by publCIF ; _audit_creation_method SHELXL-97 _chemical_name_systematic ? _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C14 H30 B10 Ru' _chemical_formula_sum 'C14 H30 B10 Ru' _chemical_formula_weight 407.55 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)/n loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 8.4660(4) _cell_length_b 16.2912(7) _cell_length_c 14.2850(7) _cell_angle_alpha 90.00 _cell_angle_beta 98.898(2) _cell_angle_gamma 90.00 _cell_volume 1946.49(16) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 5767 _cell_measurement_theta_min 2.89 _cell_measurement_theta_max 30.65 _exptl_crystal_description plate _exptl_crystal_colour yellow _exptl_crystal_size_max 0.42 _exptl_crystal_size_mid 0.25 _exptl_crystal_size_min 0.08 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.391 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 832 _exptl_absorpt_coefficient_mu 0.799 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.856 _exptl_absorpt_correction_T_max 0.938 _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 ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 27295 _diffrn_reflns_av_R_equivalents 0.0411 _diffrn_reflns_av_sigmaI/netI 0.0533 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_k_min -25 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_theta_min 1.91 _diffrn_reflns_theta_max 33.36 _reflns_number_total 7520 _reflns_number_gt 5647 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker APEX2' _computing_cell_refinement 'Bruker APEX2' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _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^)+(0.0417P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 7520 _refine_ls_number_parameters 271 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0560 _refine_ls_R_factor_gt 0.0333 _refine_ls_wR_factor_ref 0.0882 _refine_ls_wR_factor_gt 0.0722 _refine_ls_goodness_of_fit_ref 1.059 _refine_ls_restrained_S_all 1.059 _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 Ru4 Ru 0.336648(17) 0.160660(9) 0.361953(10) 0.01260(5) Uani 1 1 d . . . C1 C 0.1414(2) 0.16559(12) 0.24500(14) 0.0183(4) Uani 1 1 d . . . B2 B 0.2886(3) 0.19910(15) 0.20500(17) 0.0197(5) Uani 1 1 d . . . H2 H 0.285(3) 0.2574(15) 0.1802(17) 0.031(7) Uiso 1 1 d . . . B3 B 0.1311(3) 0.07876(15) 0.28775(17) 0.0190(4) Uani 1 1 d . . . H3 H 0.025(3) 0.0669(13) 0.3159(15) 0.017(6) Uiso 1 1 d . . . B5 B 0.1684(3) 0.09612(16) 0.15375(17) 0.0226(5) Uani 1 1 d . . . H5 H 0.063(3) 0.0991(13) 0.0907(16) 0.020(6) Uiso 1 1 d . . . B6 B 0.4839(3) 0.15519(14) 0.24414(16) 0.0167(4) Uani 1 1 d . . . H6 H 0.589(2) 0.1928(13) 0.2470(14) 0.011(5) Uiso 1 1 d . . . B7 B 0.3115(3) 0.02277(14) 0.33531(17) 0.0177(4) Uani 1 1 d . . . H7 H 0.296(3) -0.0143(14) 0.3950(16) 0.021(6) Uiso 1 1 d . . . B8 B 0.2046(3) -0.00290(15) 0.22202(17) 0.0219(5) Uani 1 1 d . . . H8 H 0.126(3) -0.0547(15) 0.2108(16) 0.026(6) Uiso 1 1 d . . . B9 B 0.3763(3) 0.12701(16) 0.13263(17) 0.0220(5) Uani 1 1 d . . . H9 H 0.411(3) 0.1511(13) 0.0678(17) 0.023(6) Uiso 1 1 d . . . B10 B 0.4981(3) 0.06500(14) 0.31713(16) 0.0177(4) Uani 1 1 d . . . H10 H 0.610(3) 0.0546(13) 0.3618(15) 0.018(6) Uiso 1 1 d . . . B11 B 0.3195(3) 0.02459(16) 0.13662(18) 0.0236(5) Uani 1 1 d . . . C11 C -0.0043(3) 0.22068(14) 0.23723(16) 0.0252(5) Uani 1 1 d . . . H11A H 0.0299 0.2777 0.2493 0.038 Uiso 1 1 calc R . . H11B H -0.0713 0.2038 0.2840 0.038 Uiso 1 1 calc R . . H11C H -0.0658 0.2162 0.1734 0.038 Uiso 1 1 calc R . . H11 H 0.320(3) -0.0087(16) 0.0715(17) 0.036(7) Uiso 1 1 d . . . C12 C 0.5001(2) 0.06084(12) 0.19605(14) 0.0196(4) Uani 1 1 d . . . B13 B 0.4101(3) -0.01806(15) 0.24701(17) 0.0219(5) Uani 1 1 d . . . H13 H 0.470(3) -0.0794(13) 0.2499(14) 0.016(5) Uiso 1 1 d . . . C121 C 0.6552(3) 0.04018(15) 0.15918(16) 0.0269(5) Uani 1 1 d . . . H12A H 0.6333 0.0001 0.1076 0.040 Uiso 1 1 calc R . . H12B H 0.7321 0.0169 0.2107 0.040 Uiso 1 1 calc R . . H12C H 0.6998 0.0902 0.1356 0.040 Uiso 1 1 calc R . . C40 C 0.2449(2) 0.16674(11) 0.50346(14) 0.0155(4) Uani 1 1 d . . . C41 C 0.4072(2) 0.14074(12) 0.51531(14) 0.0163(4) Uani 1 1 d . . . H41 H 0.4353 0.0841 0.5393 0.020 Uiso 1 1 calc R . . C42 C 0.5263(2) 0.19014(13) 0.48369(13) 0.0175(4) Uani 1 1 d . . . H42 H 0.6354 0.1664 0.4845 0.021 Uiso 1 1 calc R . . C43 C 0.4878(2) 0.26441(12) 0.43454(13) 0.0171(4) Uani 1 1 d . . . C44 C 0.3250(2) 0.28832(12) 0.41863(14) 0.0176(4) Uani 1 1 d . . . H44 H 0.2908 0.3342 0.3736 0.021 Uiso 1 1 calc R . . C45 C 0.2070(2) 0.24134(12) 0.45445(14) 0.0172(4) Uani 1 1 d . . . H45 H 0.0919 0.2546 0.4323 0.021 Uiso 1 1 calc R . . C47 C 0.1234(2) 0.11471(12) 0.54462(14) 0.0183(4) Uani 1 1 d . . . H47 H 0.1410 0.0561 0.5282 0.022 Uiso 1 1 calc R . . C49 C 0.1550(3) 0.12254(15) 0.65268(15) 0.0253(5) Uani 1 1 d . . . H49A H 0.1377 0.1795 0.6707 0.038 Uiso 1 1 calc R . . H49B H 0.2656 0.1067 0.6763 0.038 Uiso 1 1 calc R . . H49C H 0.0818 0.0864 0.6803 0.038 Uiso 1 1 calc R . . C48 C -0.0492(3) 0.13616(14) 0.50710(17) 0.0249(5) Uani 1 1 d . . . H48A H -0.0722 0.1918 0.5273 0.037 Uiso 1 1 calc R . . H48B H -0.1202 0.0971 0.5321 0.037 Uiso 1 1 calc R . . H48C H -0.0667 0.1334 0.4377 0.037 Uiso 1 1 calc R . . C46 C 0.6145(3) 0.31527(14) 0.39939(15) 0.0223(4) Uani 1 1 d . . . H46A H 0.6512 0.3581 0.4459 0.033 Uiso 1 1 calc R . . H46B H 0.5702 0.3409 0.3389 0.033 Uiso 1 1 calc R . . H46C H 0.7048 0.2801 0.3904 0.033 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 Ru4 0.01263(7) 0.01145(8) 0.01367(8) 0.00155(6) 0.00184(5) 0.00045(6) C1 0.0169(9) 0.0205(10) 0.0166(9) -0.0014(8) -0.0002(7) -0.0004(8) B2 0.0219(11) 0.0179(11) 0.0186(11) 0.0031(9) 0.0007(9) 0.0003(9) B3 0.0166(10) 0.0199(11) 0.0203(11) -0.0024(9) 0.0030(9) -0.0038(9) B5 0.0232(12) 0.0269(13) 0.0169(11) -0.0003(9) 0.0006(10) -0.0038(10) B6 0.0180(10) 0.0156(10) 0.0171(10) 0.0016(8) 0.0047(8) 0.0000(8) B7 0.0215(11) 0.0141(10) 0.0186(10) 0.0017(8) 0.0067(9) 0.0007(9) B8 0.0255(12) 0.0190(12) 0.0225(12) -0.0051(9) 0.0079(10) -0.0058(9) B9 0.0250(12) 0.0245(12) 0.0167(11) 0.0017(9) 0.0037(9) -0.0027(10) B10 0.0178(11) 0.0169(11) 0.0192(11) 0.0018(8) 0.0058(9) 0.0029(8) B11 0.0283(13) 0.0242(12) 0.0196(11) -0.0043(10) 0.0076(10) -0.0062(10) C11 0.0198(10) 0.0264(11) 0.0275(11) 0.0033(9) -0.0019(9) 0.0033(9) C12 0.0222(10) 0.0183(10) 0.0194(10) 0.0001(8) 0.0070(8) 0.0001(8) B13 0.0263(12) 0.0179(11) 0.0235(12) -0.0001(9) 0.0101(10) -0.0006(10) C121 0.0277(12) 0.0283(12) 0.0276(11) -0.0026(9) 0.0132(10) -0.0012(9) C40 0.0170(9) 0.0137(9) 0.0163(9) -0.0017(7) 0.0044(7) -0.0007(7) C41 0.0180(9) 0.0170(9) 0.0138(9) 0.0009(7) 0.0022(7) 0.0025(7) C42 0.0145(9) 0.0229(10) 0.0149(9) -0.0019(8) 0.0015(7) 0.0003(8) C43 0.0184(9) 0.0182(9) 0.0144(9) -0.0037(7) 0.0012(7) -0.0051(8) C44 0.0209(10) 0.0135(9) 0.0183(9) -0.0015(7) 0.0024(8) -0.0004(7) C45 0.0172(9) 0.0152(9) 0.0194(9) -0.0021(7) 0.0032(7) 0.0004(7) C47 0.0208(10) 0.0136(9) 0.0225(10) -0.0002(7) 0.0094(8) -0.0001(7) C49 0.0309(12) 0.0237(12) 0.0232(11) 0.0021(9) 0.0098(9) -0.0031(9) C48 0.0200(10) 0.0241(11) 0.0325(12) -0.0018(9) 0.0102(9) -0.0038(9) C46 0.0222(10) 0.0254(11) 0.0195(10) -0.0013(8) 0.0038(8) -0.0076(9) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ru4 C1 2.162(2) . ? Ru4 C41 2.2037(19) . ? Ru4 C42 2.2290(19) . ? Ru4 B10 2.231(2) . ? Ru4 C44 2.2394(19) . ? Ru4 B6 2.246(2) . ? Ru4 C45 2.2642(19) . ? Ru4 C43 2.2715(19) . ? Ru4 C40 2.2771(19) . ? Ru4 B7 2.283(2) . ? Ru4 B2 2.303(2) . ? Ru4 B3 2.315(2) . ? C1 C11 1.516(3) . ? C1 B3 1.548(3) . ? C1 B2 1.549(3) . ? C1 B5 1.767(3) . ? B2 B9 1.799(3) . ? B2 B6 1.809(3) . ? B2 B5 2.039(4) . ? B2 H2 1.01(2) . ? B3 B8 1.794(3) . ? B3 B7 1.818(3) . ? B3 B5 2.007(3) . ? B3 H3 1.05(2) . ? B5 B11 1.775(4) . ? B5 B8 1.885(4) . ? B5 B9 1.899(3) . ? B5 H5 1.17(2) . ? B6 C12 1.698(3) . ? B6 B9 1.769(3) . ? B6 B10 1.795(3) . ? B6 H6 1.08(2) . ? B7 B13 1.748(3) . ? B7 B8 1.778(3) . ? B7 B10 1.778(3) . ? B7 H7 1.07(2) . ? B8 B11 1.733(3) . ? B8 B13 1.739(4) . ? B8 H8 1.07(2) . ? B9 C12 1.670(3) . ? B9 B11 1.740(4) . ? B9 H9 1.09(2) . ? B10 C12 1.734(3) . ? B10 B13 1.777(3) . ? B10 H10 1.07(2) . ? B11 C12 1.734(3) . ? B11 B13 1.784(4) . ? B11 H11 1.08(2) . ? C11 H11A 0.9800 . ? C11 H11B 0.9800 . ? C11 H11C 0.9800 . ? C12 C121 1.526(3) . ? C12 B13 1.713(3) . ? B13 H13 1.12(2) . ? C121 H12A 0.9800 . ? C121 H12B 0.9800 . ? C121 H12C 0.9800 . ? C40 C45 1.415(3) . ? C40 C41 1.423(3) . ? C40 C47 1.520(3) . ? C41 C42 1.417(3) . ? C41 H41 1.0000 . ? C42 C43 1.411(3) . ? C42 H42 1.0000 . ? C43 C44 1.416(3) . ? C43 C46 1.502(3) . ? C44 C45 1.416(3) . ? C44 H44 1.0000 . ? C45 H45 1.0000 . ? C47 C48 1.518(3) . ? C47 C49 1.531(3) . ? C47 H47 1.0000 . ? C49 H49A 0.9800 . ? C49 H49B 0.9800 . ? C49 H49C 0.9800 . ? C48 H48A 0.9800 . ? C48 H48B 0.9800 . ? C48 H48C 0.9800 . ? C46 H46A 0.9800 . ? C46 H46B 0.9800 . ? C46 H46C 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 C1 Ru4 C41 146.18(8) . . ? C1 Ru4 C42 165.25(8) . . ? C41 Ru4 C42 37.29(7) . . ? C1 Ru4 B10 103.49(8) . . ? C41 Ru4 B10 95.65(8) . . ? C42 Ru4 B10 88.58(8) . . ? C1 Ru4 C44 100.01(7) . . ? C41 Ru4 C44 78.33(7) . . ? C42 Ru4 C44 65.45(8) . . ? B10 Ru4 C44 144.65(8) . . ? C1 Ru4 B6 82.49(8) . . ? C41 Ru4 B6 129.98(8) . . ? C42 Ru4 B6 100.18(8) . . ? B10 Ru4 B6 47.27(8) . . ? C44 Ru4 B6 111.61(8) . . ? C1 Ru4 C45 92.73(8) . . ? C41 Ru4 C45 65.59(7) . . ? C42 Ru4 C45 77.02(7) . . ? B10 Ru4 C45 161.22(8) . . ? C44 Ru4 C45 36.63(7) . . ? B6 Ru4 C45 146.69(7) . . ? C1 Ru4 C43 129.38(7) . . ? C41 Ru4 C43 66.97(7) . . ? C42 Ru4 C43 36.54(7) . . ? B10 Ru4 C43 108.90(8) . . ? C44 Ru4 C43 36.59(7) . . ? B6 Ru4 C43 91.87(8) . . ? C45 Ru4 C43 65.88(7) . . ? C1 Ru4 C40 111.05(7) . . ? C41 Ru4 C40 36.98(7) . . ? C42 Ru4 C40 66.52(7) . . ? B10 Ru4 C40 126.40(8) . . ? C44 Ru4 C40 66.33(7) . . ? B6 Ru4 C40 166.43(8) . . ? C45 Ru4 C40 36.29(7) . . ? C43 Ru4 C40 78.92(7) . . ? C1 Ru4 B7 82.37(8) . . ? C41 Ru4 B7 91.42(8) . . ? C42 Ru4 B7 112.30(8) . . ? B10 Ru4 B7 46.39(8) . . ? C44 Ru4 B7 165.00(8) . . ? B6 Ru4 B7 83.36(8) . . ? C45 Ru4 B7 128.85(7) . . ? C43 Ru4 B7 147.12(8) . . ? C40 Ru4 B7 98.91(7) . . ? C1 Ru4 B2 40.44(8) . . ? C41 Ru4 B2 171.06(8) . . ? C42 Ru4 B2 134.30(8) . . ? B10 Ru4 B2 86.23(8) . . ? C44 Ru4 B2 95.08(8) . . ? B6 Ru4 B2 46.85(9) . . ? C45 Ru4 B2 112.45(8) . . ? C43 Ru4 B2 104.14(8) . . ? C40 Ru4 B2 145.03(8) . . ? B7 Ru4 B2 96.16(8) . . ? C1 Ru4 B3 40.28(8) . . ? C41 Ru4 B3 116.05(8) . . ? C42 Ru4 B3 151.75(8) . . ? B10 Ru4 B3 85.20(9) . . ? C44 Ru4 B3 128.96(8) . . ? B6 Ru4 B3 95.69(8) . . ? C45 Ru4 B3 101.76(8) . . ? C43 Ru4 B3 165.53(8) . . ? C40 Ru4 B3 95.51(8) . . ? B7 Ru4 B3 46.56(9) . . ? B2 Ru4 B3 72.78(8) . . ? C11 C1 B3 118.37(18) . . ? C11 C1 B2 117.17(18) . . ? B3 C1 B2 124.40(19) . . ? C11 C1 B5 121.45(17) . . ? B3 C1 B5 74.18(15) . . ? B2 C1 B5 75.55(15) . . ? C11 C1 Ru4 126.50(14) . . ? B3 C1 Ru4 75.18(12) . . ? B2 C1 Ru4 74.65(12) . . ? B5 C1 Ru4 112.05(13) . . ? C1 B2 B9 114.14(18) . . ? C1 B2 B6 119.74(17) . . ? B9 B2 B6 58.73(13) . . ? C1 B2 B5 57.08(13) . . ? B9 B2 B5 58.93(13) . . ? B6 B2 B5 99.64(15) . . ? C1 B2 Ru4 64.91(11) . . ? B9 B2 Ru4 110.84(14) . . ? B6 B2 Ru4 64.93(10) . . ? B5 B2 Ru4 97.41(12) . . ? C1 B2 H2 118.4(14) . . ? B9 B2 H2 113.9(13) . . ? B6 B2 H2 117.2(14) . . ? B5 B2 H2 131.2(14) . . ? Ru4 B2 H2 125.9(14) . . ? C1 B3 B8 115.20(18) . . ? C1 B3 B7 120.70(17) . . ? B8 B3 B7 58.96(14) . . ? C1 B3 B5 57.90(13) . . ? B8 B3 B5 59.15(13) . . ? B7 B3 B5 100.39(15) . . ? C1 B3 Ru4 64.54(11) . . ? B8 B3 Ru4 111.72(14) . . ? B7 B3 Ru4 65.77(10) . . ? B5 B3 Ru4 97.91(12) . . ? C1 B3 H3 114.9(12) . . ? B8 B3 H3 116.5(12) . . ? B7 B3 H3 118.6(12) . . ? B5 B3 H3 131.1(12) . . ? Ru4 B3 H3 123.6(12) . . ? C1 B5 B11 134.43(18) . . ? C1 B5 B8 101.28(15) . . ? B11 B5 B8 56.40(13) . . ? C1 B5 B9 100.15(16) . . ? B11 B5 B9 56.40(14) . . ? B8 B5 B9 103.20(17) . . ? C1 B5 B3 47.92(11) . . ? B11 B5 B3 105.18(16) . . ? B8 B5 B3 54.77(12) . . ? B9 B5 B3 118.36(16) . . ? C1 B5 B2 47.36(11) . . ? B11 B5 B2 105.01(16) . . ? B8 B5 B2 119.08(16) . . ? B9 B5 B2 54.22(12) . . ? B3 B5 B2 85.24(13) . . ? C1 B5 H5 111.9(11) . . ? B11 B5 H5 113.7(11) . . ? B8 B5 H5 118.6(11) . . ? B9 B5 H5 118.8(11) . . ? B3 B5 H5 121.9(11) . . ? B2 B5 H5 121.5(11) . . ? C12 B6 B9 57.53(13) . . ? C12 B6 B10 59.44(12) . . ? B9 B6 B10 106.82(16) . . ? C12 B6 B2 111.09(17) . . ? B9 B6 B2 60.35(13) . . ? B10 B6 B2 118.61(16) . . ? C12 B6 Ru4 115.33(13) . . ? B9 B6 Ru4 114.62(14) . . ? B10 B6 Ru4 65.92(10) . . ? B2 B6 Ru4 68.22(11) . . ? C12 B6 H6 114.3(11) . . ? B9 B6 H6 119.3(11) . . ? B10 B6 H6 117.6(11) . . ? B2 B6 H6 119.9(11) . . ? Ru4 B6 H6 120.1(11) . . ? B13 B7 B8 59.09(14) . . ? B13 B7 B10 60.51(13) . . ? B8 B7 B10 107.26(16) . . ? B13 B7 B3 112.86(17) . . ? B8 B7 B3 59.85(13) . . ? B10 B7 B3 117.72(16) . . ? B13 B7 Ru4 116.88(14) . . ? B8 B7 Ru4 113.86(14) . . ? B10 B7 Ru4 65.27(10) . . ? B3 B7 Ru4 67.66(10) . . ? B13 B7 H7 119.3(12) . . ? B8 B7 H7 119.1(12) . . ? B10 B7 H7 123.6(12) . . ? B3 B7 H7 112.6(12) . . ? Ru4 B7 H7 116.3(12) . . ? B11 B8 B13 61.86(15) . . ? B11 B8 B7 108.54(17) . . ? B13 B8 B7 59.61(14) . . ? B11 B8 B3 117.05(18) . . ? B13 B8 B3 114.51(17) . . ? B7 B8 B3 61.19(13) . . ? B11 B8 B5 58.59(14) . . ? B13 B8 B5 107.78(17) . . ? B7 B8 B5 106.79(16) . . ? B3 B8 B5 66.08(14) . . ? B11 B8 H8 120.0(12) . . ? B13 B8 H8 119.7(13) . . ? B7 B8 H8 122.6(13) . . ? B3 B8 H8 114.0(13) . . ? B5 B8 H8 123.3(13) . . ? C12 B9 B11 61.09(14) . . ? C12 B9 B6 59.08(13) . . ? B11 B9 B6 109.02(17) . . ? C12 B9 B2 112.93(17) . . ? B11 B9 B2 117.81(17) . . ? B6 B9 B2 60.92(13) . . ? C12 B9 B5 105.19(17) . . ? B11 B9 B5 58.20(14) . . ? B6 B9 B5 106.66(16) . . ? B2 B9 B5 66.85(14) . . ? C12 B9 H9 117.7(13) . . ? B11 B9 H9 119.1(12) . . ? B6 B9 H9 120.2(12) . . ? B2 B9 H9 116.4(12) . . ? B5 B9 H9 127.7(13) . . ? C12 B10 B13 58.39(13) . . ? C12 B10 B7 106.05(16) . . ? B13 B10 B7 58.90(13) . . ? C12 B10 B6 57.48(12) . . ? B13 B10 B6 108.14(16) . . ? B7 B10 B6 114.87(17) . . ? C12 B10 Ru4 114.49(13) . . ? B13 B10 Ru4 118.15(14) . . ? B7 B10 Ru4 68.34(10) . . ? B6 B10 Ru4 66.81(10) . . ? C12 B10 H10 116.4(12) . . ? B13 B10 H10 118.1(12) . . ? B7 B10 H10 125.1(12) . . ? B6 B10 H10 116.7(12) . . ? Ru4 B10 H10 117.7(12) . . ? B8 B11 C12 106.97(17) . . ? B8 B11 B9 117.33(18) . . ? C12 B11 B9 57.45(13) . . ? B8 B11 B5 65.01(14) . . ? C12 B11 B5 107.98(17) . . ? B9 B11 B5 65.40(15) . . ? B8 B11 B13 59.24(14) . . ? C12 B11 B13 58.25(13) . . ? B9 B11 B13 108.61(18) . . ? B5 B11 B13 110.75(17) . . ? B8 B11 H11 123.9(14) . . ? C12 B11 H11 118.0(14) . . ? B9 B11 H11 114.6(14) . . ? B5 B11 H11 123.5(14) . . ? B13 B11 H11 120.4(14) . . ? C1 C11 H11A 109.5 . . ? C1 C11 H11B 109.5 . . ? H11A C11 H11B 109.5 . . ? C1 C11 H11C 109.5 . . ? H11A C11 H11C 109.5 . . ? H11B C11 H11C 109.5 . . ? C121 C12 B9 117.16(17) . . ? C121 C12 B6 117.81(17) . . ? B9 C12 B6 63.39(14) . . ? C121 C12 B13 116.37(17) . . ? B9 C12 B13 115.60(17) . . ? B6 C12 B13 116.02(16) . . ? C121 C12 B10 119.65(18) . . ? B9 C12 B10 114.46(16) . . ? B6 C12 B10 63.07(13) . . ? B13 C12 B10 62.08(13) . . ? C121 C12 B11 119.77(17) . . ? B9 C12 B11 61.46(14) . . ? B6 C12 B11 112.74(17) . . ? B13 C12 B11 62.36(14) . . ? B10 C12 B11 110.97(16) . . ? C12 B13 B8 107.62(17) . . ? C12 B13 B7 108.33(17) . . ? B8 B13 B7 61.30(14) . . ? C12 B13 B10 59.54(13) . . ? B8 B13 B10 109.05(17) . . ? B7 B13 B10 60.59(13) . . ? C12 B13 B11 59.39(13) . . ? B8 B13 B11 58.90(14) . . ? B7 B13 B11 107.55(18) . . ? B10 B13 B11 106.68(17) . . ? C12 B13 H13 117.4(11) . . ? B8 B13 H13 124.5(11) . . ? B7 B13 H13 125.2(11) . . ? B10 B13 H13 120.9(11) . . ? B11 B13 H13 120.7(11) . . ? C12 C121 H12A 109.5 . . ? C12 C121 H12B 109.5 . . ? H12A C121 H12B 109.5 . . ? C12 C121 H12C 109.5 . . ? H12A C121 H12C 109.5 . . ? H12B C121 H12C 109.5 . . ? C45 C40 C41 117.10(18) . . ? C45 C40 C47 123.74(18) . . ? C41 C40 C47 119.15(17) . . ? C45 C40 Ru4 71.36(11) . . ? C41 C40 Ru4 68.71(11) . . ? C47 C40 Ru4 131.57(13) . . ? C42 C41 C40 120.96(18) . . ? C42 C41 Ru4 72.32(11) . . ? C40 C41 Ru4 74.31(11) . . ? C42 C41 H41 119.3 . . ? C40 C41 H41 119.3 . . ? Ru4 C41 H41 119.3 . . ? C43 C42 C41 121.64(18) . . ? C43 C42 Ru4 73.37(11) . . ? C41 C42 Ru4 70.39(11) . . ? C43 C42 H42 118.6 . . ? C41 C42 H42 118.6 . . ? Ru4 C42 H42 118.6 . . ? C42 C43 C44 117.35(18) . . ? C42 C43 C46 121.17(19) . . ? C44 C43 C46 121.48(19) . . ? C42 C43 Ru4 70.09(11) . . ? C44 C43 Ru4 70.47(11) . . ? C46 C43 Ru4 129.71(14) . . ? C45 C44 C43 121.14(18) . . ? C45 C44 Ru4 72.64(11) . . ? C43 C44 Ru4 72.94(11) . . ? C45 C44 H44 119.1 . . ? C43 C44 H44 119.1 . . ? Ru4 C44 H44 119.1 . . ? C40 C45 C44 121.65(19) . . ? C40 C45 Ru4 72.35(11) . . ? C44 C45 Ru4 70.73(11) . . ? C40 C45 H45 118.5 . . ? C44 C45 H45 118.5 . . ? Ru4 C45 H45 118.5 . . ? C48 C47 C40 114.05(17) . . ? C48 C47 C49 110.21(17) . . ? C40 C47 C49 108.70(17) . . ? C48 C47 H47 107.9 . . ? C40 C47 H47 107.9 . . ? C49 C47 H47 107.9 . . ? C47 C49 H49A 109.5 . . ? C47 C49 H49B 109.5 . . ? H49A C49 H49B 109.5 . . ? C47 C49 H49C 109.5 . . ? H49A C49 H49C 109.5 . . ? H49B C49 H49C 109.5 . . ? C47 C48 H48A 109.5 . . ? C47 C48 H48B 109.5 . . ? H48A C48 H48B 109.5 . . ? C47 C48 H48C 109.5 . . ? H48A C48 H48C 109.5 . . ? H48B C48 H48C 109.5 . . ? C43 C46 H46A 109.5 . . ? C43 C46 H46B 109.5 . . ? H46A C46 H46B 109.5 . . ? C43 C46 H46C 109.5 . . ? H46A C46 H46C 109.5 . . ? H46B C46 H46C 109.5 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C41 Ru4 C1 C11 57.3(2) . . . . ? C42 Ru4 C1 C11 -35.9(4) . . . . ? B10 Ru4 C1 C11 179.98(17) . . . . ? C44 Ru4 C1 C11 -26.63(19) . . . . ? B6 Ru4 C1 C11 -137.36(19) . . . . ? C45 Ru4 C1 C11 9.53(18) . . . . ? C43 Ru4 C1 C11 -51.1(2) . . . . ? C40 Ru4 C1 C11 41.72(19) . . . . ? B7 Ru4 C1 C11 138.38(19) . . . . ? B2 Ru4 C1 C11 -112.7(2) . . . . ? B3 Ru4 C1 C11 114.6(2) . . . . ? C41 Ru4 C1 B3 -57.26(18) . . . . ? C42 Ru4 C1 B3 -150.4(3) . . . . ? B10 Ru4 C1 B3 65.42(13) . . . . ? C44 Ru4 C1 B3 -141.19(12) . . . . ? B6 Ru4 C1 B3 108.07(13) . . . . ? C45 Ru4 C1 B3 -105.03(12) . . . . ? C43 Ru4 C1 B3 -165.69(11) . . . . ? C40 Ru4 C1 B3 -72.84(13) . . . . ? B7 Ru4 C1 B3 23.82(12) . . . . ? B2 Ru4 C1 B3 132.73(18) . . . . ? C41 Ru4 C1 B2 170.00(13) . . . . ? C42 Ru4 C1 B2 76.8(3) . . . . ? B10 Ru4 C1 B2 -67.32(13) . . . . ? C44 Ru4 C1 B2 86.07(12) . . . . ? B6 Ru4 C1 B2 -24.66(12) . . . . ? C45 Ru4 C1 B2 122.23(12) . . . . ? C43 Ru4 C1 B2 61.58(15) . . . . ? C40 Ru4 C1 B2 154.43(12) . . . . ? B7 Ru4 C1 B2 -108.92(13) . . . . ? B3 Ru4 C1 B2 -132.73(18) . . . . ? C41 Ru4 C1 B5 -122.97(15) . . . . ? C42 Ru4 C1 B5 143.9(2) . . . . ? B10 Ru4 C1 B5 -0.29(15) . . . . ? C44 Ru4 C1 B5 153.09(13) . . . . ? B6 Ru4 C1 B5 42.36(14) . . . . ? C45 Ru4 C1 B5 -170.75(14) . . . . ? C43 Ru4 C1 B5 128.60(13) . . . . ? C40 Ru4 C1 B5 -138.55(13) . . . . ? B7 Ru4 C1 B5 -41.90(14) . . . . ? B2 Ru4 C1 B5 67.02(16) . . . . ? B3 Ru4 C1 B5 -65.71(15) . . . . ? C11 C1 B2 B9 -133.72(19) . . . . ? B3 C1 B2 B9 43.4(3) . . . . ? B5 C1 B2 B9 -15.47(18) . . . . ? Ru4 C1 B2 B9 102.74(16) . . . . ? C11 C1 B2 B6 159.80(18) . . . . ? B3 C1 B2 B6 -23.1(3) . . . . ? B5 C1 B2 B6 -82.0(2) . . . . ? Ru4 C1 B2 B6 36.26(16) . . . . ? C11 C1 B2 B5 -118.2(2) . . . . ? B3 C1 B2 B5 58.8(2) . . . . ? Ru4 C1 B2 B5 118.22(12) . . . . ? C11 C1 B2 Ru4 123.53(18) . . . . ? B3 C1 B2 Ru4 -59.38(18) . . . . ? B5 C1 B2 Ru4 -118.22(12) . . . . ? C41 Ru4 B2 C1 -141.6(5) . . . . ? C42 Ru4 B2 C1 -159.73(12) . . . . ? B10 Ru4 B2 C1 115.95(13) . . . . ? C44 Ru4 B2 C1 -99.48(12) . . . . ? B6 Ru4 B2 C1 145.46(17) . . . . ? C45 Ru4 B2 C1 -66.09(13) . . . . ? C43 Ru4 B2 C1 -135.49(11) . . . . ? C40 Ru4 B2 C1 -44.66(19) . . . . ? B7 Ru4 B2 C1 70.57(12) . . . . ? B3 Ru4 B2 C1 29.81(12) . . . . ? C1 Ru4 B2 B9 -107.76(19) . . . . ? C41 Ru4 B2 B9 110.7(5) . . . . ? C42 Ru4 B2 B9 92.51(16) . . . . ? B10 Ru4 B2 B9 8.20(15) . . . . ? C44 Ru4 B2 B9 152.77(14) . . . . ? B6 Ru4 B2 B9 37.70(13) . . . . ? C45 Ru4 B2 B9 -173.85(13) . . . . ? C43 Ru4 B2 B9 116.75(14) . . . . ? C40 Ru4 B2 B9 -152.42(13) . . . . ? B7 Ru4 B2 B9 -37.18(15) . . . . ? B3 Ru4 B2 B9 -77.94(15) . . . . ? C1 Ru4 B2 B6 -145.46(17) . . . . ? C41 Ru4 B2 B6 73.0(5) . . . . ? C42 Ru4 B2 B6 54.81(15) . . . . ? B10 Ru4 B2 B6 -29.50(11) . . . . ? C44 Ru4 B2 B6 115.06(11) . . . . ? C45 Ru4 B2 B6 148.45(10) . . . . ? C43 Ru4 B2 B6 79.05(11) . . . . ? C40 Ru4 B2 B6 169.88(12) . . . . ? B7 Ru4 B2 B6 -74.89(12) . . . . ? B3 Ru4 B2 B6 -115.64(12) . . . . ? C1 Ru4 B2 B5 -48.24(13) . . . . ? C41 Ru4 B2 B5 170.2(4) . . . . ? C42 Ru4 B2 B5 152.03(11) . . . . ? B10 Ru4 B2 B5 67.71(12) . . . . ? C44 Ru4 B2 B5 -147.72(12) . . . . ? B6 Ru4 B2 B5 97.22(15) . . . . ? C45 Ru4 B2 B5 -114.33(12) . . . . ? C43 Ru4 B2 B5 176.27(11) . . . . ? C40 Ru4 B2 B5 -92.90(16) . . . . ? B7 Ru4 B2 B5 22.33(12) . . . . ? B3 Ru4 B2 B5 -18.43(11) . . . . ? C11 C1 B3 B8 133.0(2) . . . . ? B2 C1 B3 B8 -44.1(3) . . . . ? B5 C1 B3 B8 15.36(18) . . . . ? Ru4 C1 B3 B8 -103.23(16) . . . . ? C11 C1 B3 B7 -159.58(18) . . . . ? B2 C1 B3 B7 23.4(3) . . . . ? B5 C1 B3 B7 82.82(19) . . . . ? Ru4 C1 B3 B7 -35.77(17) . . . . ? C11 C1 B3 B5 117.6(2) . . . . ? B2 C1 B3 B5 -59.5(2) . . . . ? Ru4 C1 B3 B5 -118.59(12) . . . . ? C11 C1 B3 Ru4 -123.81(18) . . . . ? B2 C1 B3 Ru4 59.14(18) . . . . ? B5 C1 B3 Ru4 118.59(12) . . . . ? C41 Ru4 B3 C1 148.59(11) . . . . ? C42 Ru4 B3 C1 164.60(14) . . . . ? B10 Ru4 B3 C1 -117.45(13) . . . . ? C44 Ru4 B3 C1 52.52(15) . . . . ? B6 Ru4 B3 C1 -71.29(12) . . . . ? C45 Ru4 B3 C1 80.19(12) . . . . ? C43 Ru4 B3 C1 49.9(3) . . . . ? C40 Ru4 B3 C1 116.38(12) . . . . ? B7 Ru4 B3 C1 -146.55(17) . . . . ? B2 Ru4 B3 C1 -29.92(12) . . . . ? C1 Ru4 B3 B8 108.54(19) . . . . ? C41 Ru4 B3 B8 -102.87(15) . . . . ? C42 Ru4 B3 B8 -86.9(2) . . . . ? B10 Ru4 B3 B8 -8.91(15) . . . . ? C44 Ru4 B3 B8 161.07(13) . . . . ? B6 Ru4 B3 B8 37.25(15) . . . . ? C45 Ru4 B3 B8 -171.27(14) . . . . ? C43 Ru4 B3 B8 158.4(2) . . . . ? C40 Ru4 B3 B8 -135.08(14) . . . . ? B7 Ru4 B3 B8 -38.01(14) . . . . ? B2 Ru4 B3 B8 78.62(15) . . . . ? C1 Ru4 B3 B7 146.55(17) . . . . ? C41 Ru4 B3 B7 -64.85(12) . . . . ? C42 Ru4 B3 B7 -48.8(2) . . . . ? B10 Ru4 B3 B7 29.10(11) . . . . ? C44 Ru4 B3 B7 -160.92(10) . . . . ? B6 Ru4 B3 B7 75.26(11) . . . . ? C45 Ru4 B3 B7 -133.26(10) . . . . ? C43 Ru4 B3 B7 -163.6(3) . . . . ? C40 Ru4 B3 B7 -97.06(11) . . . . ? B2 Ru4 B3 B7 116.63(12) . . . . ? C1 Ru4 B3 B5 48.67(13) . . . . ? C41 Ru4 B3 B5 -162.74(11) . . . . ? C42 Ru4 B3 B5 -146.73(15) . . . . ? B10 Ru4 B3 B5 -68.78(12) . . . . ? C44 Ru4 B3 B5 101.20(13) . . . . ? B6 Ru4 B3 B5 -22.62(13) . . . . ? C45 Ru4 B3 B5 128.86(12) . . . . ? C43 Ru4 B3 B5 98.5(3) . . . . ? C40 Ru4 B3 B5 165.05(12) . . . . ? B7 Ru4 B3 B5 -97.88(15) . . . . ? B2 Ru4 B3 B5 18.75(12) . . . . ? C11 C1 B5 B11 179.1(2) . . . . ? B3 C1 B5 B11 -67.0(3) . . . . ? B2 C1 B5 B11 65.8(3) . . . . ? Ru4 C1 B5 B11 -0.6(3) . . . . ? C11 C1 B5 B8 -127.38(19) . . . . ? B3 C1 B5 B8 -13.45(16) . . . . ? B2 C1 B5 B8 119.34(17) . . . . ? Ru4 C1 B5 B8 52.88(17) . . . . ? C11 C1 B5 B9 126.83(19) . . . . ? B3 C1 B5 B9 -119.24(17) . . . . ? B2 C1 B5 B9 13.55(16) . . . . ? Ru4 C1 B5 B9 -52.92(17) . . . . ? C11 C1 B5 B3 -113.9(2) . . . . ? B2 C1 B5 B3 132.79(18) . . . . ? Ru4 C1 B5 B3 66.33(13) . . . . ? C11 C1 B5 B2 113.3(2) . . . . ? B3 C1 B5 B2 -132.79(18) . . . . ? Ru4 C1 B5 B2 -66.46(13) . . . . ? B8 B3 B5 C1 -163.79(19) . . . . ? B7 B3 B5 C1 -119.85(18) . . . . ? Ru4 B3 B5 C1 -53.16(12) . . . . ? C1 B3 B5 B11 137.1(2) . . . . ? B8 B3 B5 B11 -26.70(16) . . . . ? B7 B3 B5 B11 17.2(2) . . . . ? Ru4 B3 B5 B11 83.92(16) . . . . ? C1 B3 B5 B8 163.79(19) . . . . ? B7 B3 B5 B8 43.93(15) . . . . ? Ru4 B3 B5 B8 110.62(14) . . . . ? C1 B3 B5 B9 77.4(2) . . . . ? B8 B3 B5 B9 -86.4(2) . . . . ? B7 B3 B5 B9 -42.4(2) . . . . ? Ru4 B3 B5 B9 24.3(2) . . . . ? C1 B3 B5 B2 32.80(13) . . . . ? B8 B3 B5 B2 -130.98(16) . . . . ? B7 B3 B5 B2 -87.05(15) . . . . ? Ru4 B3 B5 B2 -20.36(12) . . . . ? B9 B2 B5 C1 163.49(19) . . . . ? B6 B2 B5 C1 119.30(18) . . . . ? Ru4 B2 B5 C1 53.58(12) . . . . ? C1 B2 B5 B11 -137.58(19) . . . . ? B9 B2 B5 B11 25.90(15) . . . . ? B6 B2 B5 B11 -18.29(18) . . . . ? Ru4 B2 B5 B11 -84.00(15) . . . . ? C1 B2 B5 B8 -78.01(19) . . . . ? B9 B2 B5 B8 85.48(19) . . . . ? B6 B2 B5 B8 41.3(2) . . . . ? Ru4 B2 B5 B8 -24.42(19) . . . . ? C1 B2 B5 B9 -163.49(19) . . . . ? B6 B2 B5 B9 -44.19(14) . . . . ? Ru4 B2 B5 B9 -109.90(14) . . . . ? C1 B2 B5 B3 -33.13(13) . . . . ? B9 B2 B5 B3 130.36(16) . . . . ? B6 B2 B5 B3 86.17(15) . . . . ? Ru4 B2 B5 B3 20.45(12) . . . . ? C1 B2 B6 C12 73.6(2) . . . . ? B9 B2 B6 C12 -28.18(15) . . . . ? B5 B2 B6 C12 16.13(19) . . . . ? Ru4 B2 B6 C12 109.86(15) . . . . ? C1 B2 B6 B9 101.8(2) . . . . ? B5 B2 B6 B9 44.31(14) . . . . ? Ru4 B2 B6 B9 138.03(13) . . . . ? C1 B2 B6 B10 7.8(3) . . . . ? B9 B2 B6 B10 -93.95(19) . . . . ? B5 B2 B6 B10 -49.6(2) . . . . ? Ru4 B2 B6 B10 44.08(15) . . . . ? C1 B2 B6 Ru4 -36.26(17) . . . . ? B9 B2 B6 Ru4 -138.03(13) . . . . ? B5 B2 B6 Ru4 -93.73(12) . . . . ? C1 Ru4 B6 C12 -82.08(15) . . . . ? C41 Ru4 B6 C12 87.32(17) . . . . ? C42 Ru4 B6 C12 112.60(15) . . . . ? B10 Ru4 B6 C12 34.15(14) . . . . ? C44 Ru4 B6 C12 -179.92(13) . . . . ? C45 Ru4 B6 C12 -165.58(13) . . . . ? C43 Ru4 B6 C12 148.42(15) . . . . ? C40 Ru4 B6 C12 101.6(3) . . . . ? B7 Ru4 B6 C12 1.05(15) . . . . ? B2 Ru4 B6 C12 -103.86(18) . . . . ? B3 Ru4 B6 C12 -43.94(16) . . . . ? C1 Ru4 B6 B9 -17.96(14) . . . . ? C41 Ru4 B6 B9 151.45(13) . . . . ? C42 Ru4 B6 B9 176.73(14) . . . . ? B10 Ru4 B6 B9 98.27(18) . . . . ? C44 Ru4 B6 B9 -115.79(14) . . . . ? C45 Ru4 B6 B9 -101.46(18) . . . . ? C43 Ru4 B6 B9 -147.46(15) . . . . ? C40 Ru4 B6 B9 165.7(3) . . . . ? B7 Ru4 B6 B9 65.18(15) . . . . ? B2 Ru4 B6 B9 -39.74(14) . . . . ? B3 Ru4 B6 B9 20.19(16) . . . . ? C1 Ru4 B6 B10 -116.23(12) . . . . ? C41 Ru4 B6 B10 53.17(14) . . . . ? C42 Ru4 B6 B10 78.45(12) . . . . ? C44 Ru4 B6 B10 145.94(11) . . . . ? C45 Ru4 B6 B10 160.27(14) . . . . ? C43 Ru4 B6 B10 114.27(11) . . . . ? C40 Ru4 B6 B10 67.4(3) . . . . ? B7 Ru4 B6 B10 -33.10(12) . . . . ? B2 Ru4 B6 B10 -138.01(16) . . . . ? B3 Ru4 B6 B10 -78.09(12) . . . . ? C1 Ru4 B6 B2 21.78(11) . . . . ? C41 Ru4 B6 B2 -168.82(11) . . . . ? C42 Ru4 B6 B2 -143.54(11) . . . . ? B10 Ru4 B6 B2 138.01(16) . . . . ? C44 Ru4 B6 B2 -76.05(12) . . . . ? C45 Ru4 B6 B2 -61.72(18) . . . . ? C43 Ru4 B6 B2 -107.72(11) . . . . ? C40 Ru4 B6 B2 -154.6(3) . . . . ? B7 Ru4 B6 B2 104.91(12) . . . . ? B3 Ru4 B6 B2 59.92(12) . . . . ? C1 B3 B7 B13 -75.6(2) . . . . ? B8 B3 B7 B13 27.18(17) . . . . ? B5 B3 B7 B13 -16.9(2) . . . . ? Ru4 B3 B7 B13 -110.92(16) . . . . ? C1 B3 B7 B8 -102.7(2) . . . . ? B5 B3 B7 B8 -44.04(14) . . . . ? Ru4 B3 B7 B8 -138.11(13) . . . . ? C1 B3 B7 B10 -8.0(3) . . . . ? B8 B3 B7 B10 94.73(19) . . . . ? B5 B3 B7 B10 50.7(2) . . . . ? Ru4 B3 B7 B10 -43.38(15) . . . . ? C1 B3 B7 Ru4 35.36(17) . . . . ? B8 B3 B7 Ru4 138.11(13) . . . . ? B5 B3 B7 Ru4 94.06(12) . . . . ? C1 Ru4 B7 B13 84.16(16) . . . . ? C41 Ru4 B7 B13 -129.21(16) . . . . ? C42 Ru4 B7 B13 -97.42(16) . . . . ? B10 Ru4 B7 B13 -32.75(15) . . . . ? C44 Ru4 B7 B13 -175.6(2) . . . . ? B6 Ru4 B7 B13 0.89(16) . . . . ? C45 Ru4 B7 B13 171.51(14) . . . . ? C43 Ru4 B7 B13 -82.2(2) . . . . ? C40 Ru4 B7 B13 -165.61(15) . . . . ? B2 Ru4 B7 B13 46.05(17) . . . . ? B3 Ru4 B7 B13 105.23(19) . . . . ? C1 Ru4 B7 B8 18.08(14) . . . . ? C41 Ru4 B7 B8 164.71(14) . . . . ? C42 Ru4 B7 B8 -163.50(13) . . . . ? B10 Ru4 B7 B8 -98.83(17) . . . . ? C44 Ru4 B7 B8 118.3(3) . . . . ? B6 Ru4 B7 B8 -65.19(15) . . . . ? C45 Ru4 B7 B8 105.43(15) . . . . ? C43 Ru4 B7 B8 -148.32(14) . . . . ? C40 Ru4 B7 B8 128.32(14) . . . . ? B2 Ru4 B7 B8 -20.03(15) . . . . ? B3 Ru4 B7 B8 39.15(14) . . . . ? C1 Ru4 B7 B10 116.91(12) . . . . ? C41 Ru4 B7 B10 -96.46(11) . . . . ? C42 Ru4 B7 B10 -64.67(12) . . . . ? C44 Ru4 B7 B10 -142.9(3) . . . . ? B6 Ru4 B7 B10 33.64(12) . . . . ? C45 Ru4 B7 B10 -155.74(11) . . . . ? C43 Ru4 B7 B10 -49.49(18) . . . . ? C40 Ru4 B7 B10 -132.85(11) . . . . ? B2 Ru4 B7 B10 78.80(12) . . . . ? B3 Ru4 B7 B10 137.98(15) . . . . ? C1 Ru4 B7 B3 -21.07(11) . . . . ? C41 Ru4 B7 B3 125.56(11) . . . . ? C42 Ru4 B7 B3 157.35(10) . . . . ? B10 Ru4 B7 B3 -137.98(15) . . . . ? C44 Ru4 B7 B3 79.1(3) . . . . ? B6 Ru4 B7 B3 -104.34(11) . . . . ? C45 Ru4 B7 B3 66.28(14) . . . . ? C43 Ru4 B7 B3 172.53(12) . . . . ? C40 Ru4 B7 B3 89.16(11) . . . . ? B2 Ru4 B7 B3 -59.18(11) . . . . ? B13 B7 B8 B11 -39.34(17) . . . . ? B10 B7 B8 B11 -1.2(2) . . . . ? B3 B7 B8 B11 111.28(19) . . . . ? Ru4 B7 B8 B11 68.79(19) . . . . ? B10 B7 B8 B13 38.11(16) . . . . ? B3 B7 B8 B13 150.62(18) . . . . ? Ru4 B7 B8 B13 108.14(16) . . . . ? B13 B7 B8 B3 -150.62(18) . . . . ? B10 B7 B8 B3 -112.51(17) . . . . ? Ru4 B7 B8 B3 -42.48(13) . . . . ? B13 B7 B8 B5 -101.11(18) . . . . ? B10 B7 B8 B5 -63.0(2) . . . . ? B3 B7 B8 B5 49.51(15) . . . . ? Ru4 B7 B8 B5 7.0(2) . . . . ? C1 B3 B8 B11 14.8(3) . . . . ? B7 B3 B8 B11 -97.3(2) . . . . ? B5 B3 B8 B11 29.92(18) . . . . ? Ru4 B3 B8 B11 -56.3(2) . . . . ? C1 B3 B8 B13 84.3(2) . . . . ? B7 B3 B8 B13 -27.72(17) . . . . ? B5 B3 B8 B13 99.49(19) . . . . ? Ru4 B3 B8 B13 13.2(2) . . . . ? C1 B3 B8 B7 112.0(2) . . . . ? B5 B3 B8 B7 127.20(16) . . . . ? Ru4 B3 B8 B7 40.95(13) . . . . ? C1 B3 B8 B5 -15.15(18) . . . . ? B7 B3 B8 B5 -127.20(16) . . . . ? Ru4 B3 B8 B5 -86.25(14) . . . . ? C1 B5 B8 B11 -136.43(19) . . . . ? B9 B5 B8 B11 -33.06(15) . . . . ? B3 B5 B8 B11 -148.63(18) . . . . ? B2 B5 B8 B11 -89.22(19) . . . . ? C1 B5 B8 B13 -97.33(18) . . . . ? B11 B5 B8 B13 39.10(17) . . . . ? B9 B5 B8 B13 6.0(2) . . . . ? B3 B5 B8 B13 -109.53(18) . . . . ? B2 B5 B8 B13 -50.1(2) . . . . ? C1 B5 B8 B7 -34.6(2) . . . . ? B11 B5 B8 B7 101.83(19) . . . . ? B9 B5 B8 B7 68.77(19) . . . . ? B3 B5 B8 B7 -46.80(14) . . . . ? B2 B5 B8 B7 12.6(2) . . . . ? C1 B5 B8 B3 12.20(14) . . . . ? B11 B5 B8 B3 148.63(18) . . . . ? B9 B5 B8 B3 115.57(17) . . . . ? B2 B5 B8 B3 59.41(18) . . . . ? B10 B6 B9 C12 -34.73(15) . . . . ? B2 B6 B9 C12 -148.52(17) . . . . ? Ru4 B6 B9 C12 -105.44(15) . . . . ? C12 B6 B9 B11 36.62(16) . . . . ? B10 B6 B9 B11 1.9(2) . . . . ? B2 B6 B9 B11 -111.90(19) . . . . ? Ru4 B6 B9 B11 -68.82(19) . . . . ? C12 B6 B9 B2 148.52(17) . . . . ? B10 B6 B9 B2 113.79(17) . . . . ? Ru4 B6 B9 B2 43.08(14) . . . . ? C12 B6 B9 B5 98.02(18) . . . . ? B10 B6 B9 B5 63.3(2) . . . . ? B2 B6 B9 B5 -50.50(16) . . . . ? Ru4 B6 B9 B5 -7.4(2) . . . . ? C1 B2 B9 C12 -82.2(2) . . . . ? B6 B2 B9 C12 29.11(16) . . . . ? B5 B2 B9 C12 -97.39(19) . . . . ? Ru4 B2 B9 C12 -11.3(2) . . . . ? C1 B2 B9 B11 -14.0(3) . . . . ? B6 B2 B9 B11 97.4(2) . . . . ? B5 B2 B9 B11 -29.12(18) . . . . ? Ru4 B2 B9 B11 57.0(2) . . . . ? C1 B2 B9 B6 -111.3(2) . . . . ? B5 B2 B9 B6 -126.49(16) . . . . ? Ru4 B2 B9 B6 -40.40(13) . . . . ? C1 B2 B9 B5 15.16(17) . . . . ? B6 B2 B9 B5 126.49(16) . . . . ? Ru4 B2 B9 B5 86.09(14) . . . . ? C1 B5 B9 C12 96.58(18) . . . . ? B11 B5 B9 C12 -40.72(16) . . . . ? B8 B5 B9 C12 -7.7(2) . . . . ? B3 B5 B9 C12 49.2(2) . . . . ? B2 B5 B9 C12 108.85(18) . . . . ? C1 B5 B9 B11 137.30(18) . . . . ? B8 B5 B9 B11 33.06(15) . . . . ? B3 B5 B9 B11 89.9(2) . . . . ? B2 B5 B9 B11 149.57(18) . . . . ? C1 B5 B9 B6 34.9(2) . . . . ? B11 B5 B9 B6 -102.39(19) . . . . ? B8 B5 B9 B6 -69.34(19) . . . . ? B3 B5 B9 B6 -12.5(2) . . . . ? B2 B5 B9 B6 47.17(15) . . . . ? C1 B5 B9 B2 -12.27(14) . . . . ? B11 B5 B9 B2 -149.57(18) . . . . ? B8 B5 B9 B2 -116.51(16) . . . . ? B3 B5 B9 B2 -59.65(18) . . . . ? B13 B7 B10 C12 35.85(15) . . . . ? B8 B7 B10 C12 -1.6(2) . . . . ? B3 B7 B10 C12 -66.1(2) . . . . ? Ru4 B7 B10 C12 -110.48(14) . . . . ? B8 B7 B10 B13 -37.47(16) . . . . ? B3 B7 B10 B13 -102.0(2) . . . . ? Ru4 B7 B10 B13 -146.33(14) . . . . ? B13 B7 B10 B6 96.96(19) . . . . ? B8 B7 B10 B6 59.5(2) . . . . ? B3 B7 B10 B6 -5.0(2) . . . . ? Ru4 B7 B10 B6 -49.37(14) . . . . ? B13 B7 B10 Ru4 146.33(14) . . . . ? B8 B7 B10 Ru4 108.86(15) . . . . ? B3 B7 B10 Ru4 44.38(15) . . . . ? B9 B6 B10 C12 33.93(15) . . . . ? B2 B6 B10 C12 98.86(19) . . . . ? Ru4 B6 B10 C12 143.90(14) . . . . ? C12 B6 B10 B13 -30.34(15) . . . . ? B9 B6 B10 B13 3.6(2) . . . . ? B2 B6 B10 B13 68.5(2) . . . . ? Ru4 B6 B10 B13 113.56(15) . . . . ? C12 B6 B10 B7 -93.78(18) . . . . ? B9 B6 B10 B7 -59.8(2) . . . . ? B2 B6 B10 B7 5.1(2) . . . . ? Ru4 B6 B10 B7 50.12(14) . . . . ? C12 B6 B10 Ru4 -143.90(14) . . . . ? B9 B6 B10 Ru4 -109.97(15) . . . . ? B2 B6 B10 Ru4 -45.04(15) . . . . ? C1 Ru4 B10 C12 33.05(16) . . . . ? C41 Ru4 B10 C12 -175.04(14) . . . . ? C42 Ru4 B10 C12 -138.38(15) . . . . ? C44 Ru4 B10 C12 -97.27(18) . . . . ? B6 Ru4 B10 C12 -33.09(13) . . . . ? C45 Ru4 B10 C12 -177.93(18) . . . . ? C43 Ru4 B10 C12 -107.47(14) . . . . ? C40 Ru4 B10 C12 162.52(12) . . . . ? B7 Ru4 B10 C12 98.40(18) . . . . ? B2 Ru4 B10 C12 -3.81(15) . . . . ? B3 Ru4 B10 C12 69.20(15) . . . . ? C1 Ru4 B10 B13 -32.78(16) . . . . ? C41 Ru4 B10 B13 119.14(15) . . . . ? C42 Ru4 B10 B13 155.80(15) . . . . ? C44 Ru4 B10 B13 -163.09(13) . . . . ? B6 Ru4 B10 B13 -98.92(18) . . . . ? C45 Ru4 B10 B13 116.2(2) . . . . ? C43 Ru4 B10 B13 -173.30(14) . . . . ? C40 Ru4 B10 B13 96.70(16) . . . . ? B7 Ru4 B10 B13 32.57(14) . . . . ? B2 Ru4 B10 B13 -69.64(15) . . . . ? B3 Ru4 B10 B13 3.38(15) . . . . ? C1 Ru4 B10 B7 -65.35(12) . . . . ? C41 Ru4 B10 B7 86.57(11) . . . . ? C42 Ru4 B10 B7 123.23(12) . . . . ? C44 Ru4 B10 B7 164.34(12) . . . . ? B6 Ru4 B10 B7 -131.49(16) . . . . ? C45 Ru4 B10 B7 83.7(3) . . . . ? C43 Ru4 B10 B7 154.13(11) . . . . ? C40 Ru4 B10 B7 64.12(14) . . . . ? B2 Ru4 B10 B7 -102.21(12) . . . . ? B3 Ru4 B10 B7 -29.19(11) . . . . ? C1 Ru4 B10 B6 66.14(12) . . . . ? C41 Ru4 B10 B6 -141.95(11) . . . . ? C42 Ru4 B10 B6 -105.29(11) . . . . ? C44 Ru4 B10 B6 -64.18(17) . . . . ? C45 Ru4 B10 B6 -144.8(2) . . . . ? C43 Ru4 B10 B6 -74.38(12) . . . . ? C40 Ru4 B10 B6 -164.39(10) . . . . ? B7 Ru4 B10 B6 131.49(16) . . . . ? B2 Ru4 B10 B6 29.28(12) . . . . ? B3 Ru4 B10 B6 102.29(12) . . . . ? B13 B8 B11 C12 -34.73(16) . . . . ? B7 B8 B11 C12 3.6(2) . . . . ? B3 B8 B11 C12 70.0(2) . . . . ? B5 B8 B11 C12 102.34(18) . . . . ? B13 B8 B11 B9 -96.3(2) . . . . ? B7 B8 B11 B9 -58.0(3) . . . . ? B3 B8 B11 B9 8.4(3) . . . . ? B5 B8 B11 B9 40.73(19) . . . . ? B13 B8 B11 B5 -137.08(18) . . . . ? B7 B8 B11 B5 -98.75(18) . . . . ? B3 B8 B11 B5 -32.30(19) . . . . ? B7 B8 B11 B13 38.33(17) . . . . ? B3 B8 B11 B13 104.8(2) . . . . ? B5 B8 B11 B13 137.08(18) . . . . ? C12 B9 B11 B8 93.4(2) . . . . ? B6 B9 B11 B8 57.7(3) . . . . ? B2 B9 B11 B8 -8.8(3) . . . . ? B5 B9 B11 B8 -40.58(19) . . . . ? B6 B9 B11 C12 -35.78(15) . . . . ? B2 B9 B11 C12 -102.2(2) . . . . ? B5 B9 B11 C12 -134.01(16) . . . . ? C12 B9 B11 B5 134.01(16) . . . . ? B6 B9 B11 B5 98.23(18) . . . . ? B2 B9 B11 B5 31.77(19) . . . . ? C12 B9 B11 B13 29.12(16) . . . . ? B6 B9 B11 B13 -6.7(2) . . . . ? B2 B9 B11 B13 -73.1(2) . . . . ? B5 B9 B11 B13 -104.89(18) . . . . ? C1 B5 B11 B8 71.2(2) . . . . ? B9 B5 B11 B8 140.39(18) . . . . ? B3 B5 B11 B8 26.14(15) . . . . ? B2 B5 B11 B8 115.21(17) . . . . ? C1 B5 B11 C12 -29.6(3) . . . . ? B8 B5 B11 C12 -100.79(18) . . . . ? B9 B5 B11 C12 39.60(15) . . . . ? B3 B5 B11 C12 -74.65(19) . . . . ? B2 B5 B11 C12 14.4(2) . . . . ? C1 B5 B11 B9 -69.2(3) . . . . ? B8 B5 B11 B9 -140.39(18) . . . . ? B3 B5 B11 B9 -114.24(17) . . . . ? B2 B5 B11 B9 -25.18(15) . . . . ? C1 B5 B11 B13 32.5(3) . . . . ? B8 B5 B11 B13 -38.74(16) . . . . ? B9 B5 B11 B13 101.65(19) . . . . ? B3 B5 B11 B13 -12.6(2) . . . . ? B2 B5 B11 B13 76.5(2) . . . . ? B11 B9 C12 C121 110.9(2) . . . . ? B6 B9 C12 C121 -109.2(2) . . . . ? B2 B9 C12 C121 -138.94(19) . . . . ? B5 B9 C12 C121 150.17(18) . . . . ? B11 B9 C12 B6 -139.89(16) . . . . ? B2 B9 C12 B6 -29.70(16) . . . . ? B5 B9 C12 B6 -100.59(17) . . . . ? B11 B9 C12 B13 -32.19(17) . . . . ? B6 B9 C12 B13 107.69(18) . . . . ? B2 B9 C12 B13 78.0(2) . . . . ? B5 B9 C12 B13 7.1(2) . . . . ? B11 B9 C12 B10 -101.55(18) . . . . ? B6 B9 C12 B10 38.34(16) . . . . ? B2 B9 C12 B10 8.6(2) . . . . ? B5 B9 C12 B10 -62.3(2) . . . . ? B6 B9 C12 B11 139.89(16) . . . . ? B2 B9 C12 B11 110.18(19) . . . . ? B5 B9 C12 B11 39.30(15) . . . . ? B9 B6 C12 C121 108.2(2) . . . . ? B10 B6 C12 C121 -111.1(2) . . . . ? B2 B6 C12 C121 137.34(19) . . . . ? Ru4 B6 C12 C121 -147.58(16) . . . . ? B10 B6 C12 B9 140.71(17) . . . . ? B2 B6 C12 B9 29.10(16) . . . . ? Ru4 B6 C12 B9 104.19(16) . . . . ? B9 B6 C12 B13 -107.05(19) . . . . ? B10 B6 C12 B13 33.66(17) . . . . ? B2 B6 C12 B13 -77.9(2) . . . . ? Ru4 B6 C12 B13 -2.9(2) . . . . ? B9 B6 C12 B10 -140.71(17) . . . . ? B2 B6 C12 B10 -111.61(18) . . . . ? Ru4 B6 C12 B10 -36.52(14) . . . . ? B9 B6 C12 B11 -37.86(16) . . . . ? B10 B6 C12 B11 102.85(17) . . . . ? B2 B6 C12 B11 -8.8(2) . . . . ? Ru4 B6 C12 B11 66.33(19) . . . . ? B13 B10 C12 C121 -106.1(2) . . . . ? B7 B10 C12 C121 -142.14(18) . . . . ? B6 B10 C12 C121 108.2(2) . . . . ? Ru4 B10 C12 C121 144.77(16) . . . . ? B13 B10 C12 B9 107.23(19) . . . . ? B7 B10 C12 B9 71.1(2) . . . . ? B6 B10 C12 B9 -38.46(17) . . . . ? Ru4 B10 C12 B9 -1.9(2) . . . . ? B13 B10 C12 B6 145.69(17) . . . . ? B7 B10 C12 B6 109.61(17) . . . . ? Ru4 B10 C12 B6 36.52(14) . . . . ? B7 B10 C12 B13 -36.08(15) . . . . ? B6 B10 C12 B13 -145.69(17) . . . . ? Ru4 B10 C12 B13 -109.17(16) . . . . ? B13 B10 C12 B11 40.04(17) . . . . ? B7 B10 C12 B11 4.0(2) . . . . ? B6 B10 C12 B11 -105.65(18) . . . . ? Ru4 B10 C12 B11 -69.12(19) . . . . ? B8 B11 C12 C121 141.29(19) . . . . ? B9 B11 C12 C121 -106.7(2) . . . . ? B5 B11 C12 C121 -150.14(19) . . . . ? B13 B11 C12 C121 106.1(2) . . . . ? B8 B11 C12 B9 -112.00(19) . . . . ? B5 B11 C12 B9 -43.43(16) . . . . ? B13 B11 C12 B9 -147.15(17) . . . . ? B8 B11 C12 B6 -73.4(2) . . . . ? B9 B11 C12 B6 38.65(16) . . . . ? B5 B11 C12 B6 -4.8(2) . . . . ? B13 B11 C12 B6 -108.50(18) . . . . ? B8 B11 C12 B13 35.15(16) . . . . ? B9 B11 C12 B13 147.15(17) . . . . ? B5 B11 C12 B13 103.72(18) . . . . ? B8 B11 C12 B10 -4.8(2) . . . . ? B9 B11 C12 B10 107.24(18) . . . . ? B5 B11 C12 B10 63.8(2) . . . . ? B13 B11 C12 B10 -39.92(16) . . . . ? C121 C12 B13 B8 -146.63(19) . . . . ? B9 C12 B13 B8 -3.3(2) . . . . ? B6 C12 B13 B8 68.1(2) . . . . ? B10 C12 B13 B8 102.15(18) . . . . ? B11 C12 B13 B8 -35.15(16) . . . . ? C121 C12 B13 B7 148.57(19) . . . . ? B9 C12 B13 B7 -68.1(2) . . . . ? B6 C12 B13 B7 3.3(2) . . . . ? B10 C12 B13 B7 37.34(16) . . . . ? B11 C12 B13 B7 -99.96(19) . . . . ? C121 C12 B13 B10 111.2(2) . . . . ? B9 C12 B13 B10 -105.41(19) . . . . ? B6 C12 B13 B10 -34.00(17) . . . . ? B11 C12 B13 B10 -137.30(17) . . . . ? C121 C12 B13 B11 -111.5(2) . . . . ? B9 C12 B13 B11 31.89(18) . . . . ? B6 C12 B13 B11 103.30(19) . . . . ? B10 C12 B13 B11 137.30(17) . . . . ? B11 B8 B13 C12 35.36(16) . . . . ? B7 B8 B13 C12 -101.67(18) . . . . ? B3 B8 B13 C12 -73.5(2) . . . . ? B5 B8 B13 C12 -2.3(2) . . . . ? B11 B8 B13 B7 137.03(18) . . . . ? B3 B8 B13 B7 28.19(17) . . . . ? B5 B8 B13 B7 99.42(17) . . . . ? B11 B8 B13 B10 98.42(18) . . . . ? B7 B8 B13 B10 -38.61(16) . . . . ? B3 B8 B13 B10 -10.4(2) . . . . ? B5 B8 B13 B10 60.8(2) . . . . ? B7 B8 B13 B11 -137.03(18) . . . . ? B3 B8 B13 B11 -108.8(2) . . . . ? B5 B8 B13 B11 -37.61(16) . . . . ? B8 B7 B13 C12 100.50(19) . . . . ? B10 B7 B13 C12 -36.88(16) . . . . ? B3 B7 B13 C12 73.1(2) . . . . ? Ru4 B7 B13 C12 -2.5(2) . . . . ? B10 B7 B13 B8 -137.38(17) . . . . ? B3 B7 B13 B8 -27.41(17) . . . . ? Ru4 B7 B13 B8 -103.01(16) . . . . ? B8 B7 B13 B10 137.38(17) . . . . ? B3 B7 B13 B10 109.97(18) . . . . ? Ru4 B7 B13 B10 34.37(14) . . . . ? B8 B7 B13 B11 37.74(16) . . . . ? B10 B7 B13 B11 -99.64(18) . . . . ? B3 B7 B13 B11 10.3(2) . . . . ? Ru4 B7 B13 B11 -65.3(2) . . . . ? B7 B10 B13 C12 138.63(17) . . . . ? B6 B10 B13 C12 30.01(15) . . . . ? Ru4 B10 B13 C12 102.87(16) . . . . ? C12 B10 B13 B8 -99.70(18) . . . . ? B7 B10 B13 B8 38.93(16) . . . . ? B6 B10 B13 B8 -69.7(2) . . . . ? Ru4 B10 B13 B8 3.2(2) . . . . ? C12 B10 B13 B7 -138.63(17) . . . . ? B6 B10 B13 B7 -108.62(18) . . . . ? Ru4 B10 B13 B7 -35.76(14) . . . . ? C12 B10 B13 B11 -37.54(15) . . . . ? B7 B10 B13 B11 101.09(18) . . . . ? B6 B10 B13 B11 -7.5(2) . . . . ? Ru4 B10 B13 B11 65.33(19) . . . . ? B8 B11 B13 C12 -140.14(17) . . . . ? B9 B11 B13 C12 -28.84(16) . . . . ? B5 B11 B13 C12 -98.84(19) . . . . ? C12 B11 B13 B8 140.14(17) . . . . ? B9 B11 B13 B8 111.30(19) . . . . ? B5 B11 B13 B8 41.30(17) . . . . ? B8 B11 B13 B7 -38.83(16) . . . . ? C12 B11 B13 B7 101.31(18) . . . . ? B9 B11 B13 B7 72.5(2) . . . . ? B5 B11 B13 B7 2.5(2) . . . . ? B8 B11 B13 B10 -102.54(18) . . . . ? C12 B11 B13 B10 37.60(15) . . . . ? B9 B11 B13 B10 8.8(2) . . . . ? B5 B11 B13 B10 -61.2(2) . . . . ? C1 Ru4 C40 C45 -64.03(13) . . . . ? C41 Ru4 C40 C45 130.36(17) . . . . ? C42 Ru4 C40 C45 100.24(13) . . . . ? B10 Ru4 C40 C45 169.51(12) . . . . ? C44 Ru4 C40 C45 27.95(12) . . . . ? B6 Ru4 C40 C45 112.1(3) . . . . ? C43 Ru4 C40 C45 64.10(12) . . . . ? B7 Ru4 C40 C45 -149.23(12) . . . . ? B2 Ru4 C40 C45 -34.78(19) . . . . ? B3 Ru4 C40 C45 -102.39(13) . . . . ? C1 Ru4 C40 C41 165.61(11) . . . . ? C42 Ru4 C40 C41 -30.12(12) . . . . ? B10 Ru4 C40 C41 39.16(15) . . . . ? C44 Ru4 C40 C41 -102.41(13) . . . . ? B6 Ru4 C40 C41 -18.3(4) . . . . ? C45 Ru4 C40 C41 -130.36(17) . . . . ? C43 Ru4 C40 C41 -66.26(12) . . . . ? B7 Ru4 C40 C41 80.41(13) . . . . ? B2 Ru4 C40 C41 -165.14(14) . . . . ? B3 Ru4 C40 C41 127.25(12) . . . . ? C1 Ru4 C40 C47 54.94(19) . . . . ? C41 Ru4 C40 C47 -110.7(2) . . . . ? C42 Ru4 C40 C47 -140.8(2) . . . . ? B10 Ru4 C40 C47 -71.5(2) . . . . ? C44 Ru4 C40 C47 146.9(2) . . . . ? B6 Ru4 C40 C47 -128.9(3) . . . . ? C45 Ru4 C40 C47 119.0(2) . . . . ? C43 Ru4 C40 C47 -176.93(19) . . . . ? B7 Ru4 C40 C47 -30.26(19) . . . . ? B2 Ru4 C40 C47 84.2(2) . . . . ? B3 Ru4 C40 C47 16.58(19) . . . . ? C45 C40 C41 C42 3.4(3) . . . . ? C47 C40 C41 C42 -175.70(17) . . . . ? Ru4 C40 C41 C42 57.57(16) . . . . ? C45 C40 C41 Ru4 -54.20(16) . . . . ? C47 C40 C41 Ru4 126.73(17) . . . . ? C1 Ru4 C41 C42 -155.19(14) . . . . ? B10 Ru4 C41 C42 80.15(13) . . . . ? C44 Ru4 C41 C42 -64.59(12) . . . . ? B6 Ru4 C41 C42 43.93(16) . . . . ? C45 Ru4 C41 C42 -100.88(13) . . . . ? C43 Ru4 C41 C42 -28.01(12) . . . . ? C40 Ru4 C41 C42 -130.57(17) . . . . ? B7 Ru4 C41 C42 126.45(13) . . . . ? B2 Ru4 C41 C42 -21.6(5) . . . . ? B3 Ru4 C41 C42 167.56(12) . . . . ? C1 Ru4 C41 C40 -24.62(19) . . . . ? C42 Ru4 C41 C40 130.57(17) . . . . ? B10 Ru4 C41 C40 -149.29(12) . . . . ? C44 Ru4 C41 C40 65.98(11) . . . . ? B6 Ru4 C41 C40 174.50(11) . . . . ? C45 Ru4 C41 C40 29.69(11) . . . . ? C43 Ru4 C41 C40 102.56(12) . . . . ? B7 Ru4 C41 C40 -102.99(12) . . . . ? B2 Ru4 C41 C40 109.0(5) . . . . ? B3 Ru4 C41 C40 -61.87(13) . . . . ? C40 C41 C42 C43 -3.7(3) . . . . ? Ru4 C41 C42 C43 54.80(17) . . . . ? C40 C41 C42 Ru4 -58.52(17) . . . . ? C1 Ru4 C42 C43 -20.0(3) . . . . ? C41 Ru4 C42 C43 -133.45(17) . . . . ? B10 Ru4 C42 C43 125.29(12) . . . . ? C44 Ru4 C42 C43 -29.99(11) . . . . ? B6 Ru4 C42 C43 79.25(12) . . . . ? C45 Ru4 C42 C43 -66.85(12) . . . . ? C40 Ru4 C42 C43 -103.56(12) . . . . ? B7 Ru4 C42 C43 166.19(11) . . . . ? B2 Ru4 C42 C43 41.97(16) . . . . ? B3 Ru4 C42 C43 -157.59(16) . . . . ? C1 Ru4 C42 C41 113.5(3) . . . . ? B10 Ru4 C42 C41 -101.26(13) . . . . ? C44 Ru4 C42 C41 103.46(13) . . . . ? B6 Ru4 C42 C41 -147.31(12) . . . . ? C45 Ru4 C42 C41 66.60(12) . . . . ? C43 Ru4 C42 C41 133.45(17) . . . . ? C40 Ru4 C42 C41 29.88(11) . . . . ? B7 Ru4 C42 C41 -60.37(13) . . . . ? B2 Ru4 C42 C41 175.41(12) . . . . ? B3 Ru4 C42 C41 -24.1(2) . . . . ? C41 C42 C43 C44 0.6(3) . . . . ? Ru4 C42 C43 C44 54.01(16) . . . . ? C41 C42 C43 C46 -178.56(18) . . . . ? Ru4 C42 C43 C46 -125.11(18) . . . . ? C41 C42 C43 Ru4 -53.45(17) . . . . ? C1 Ru4 C43 C42 173.54(11) . . . . ? C41 Ru4 C43 C42 28.55(11) . . . . ? B10 Ru4 C43 C42 -59.59(13) . . . . ? C44 Ru4 C43 C42 130.31(17) . . . . ? B6 Ru4 C43 C42 -104.65(12) . . . . ? C45 Ru4 C43 C42 100.99(12) . . . . ? C40 Ru4 C43 C42 65.30(12) . . . . ? B7 Ru4 C43 C42 -24.01(19) . . . . ? B2 Ru4 C43 C42 -150.43(12) . . . . ? B3 Ru4 C43 C42 133.8(3) . . . . ? C1 Ru4 C43 C44 43.23(15) . . . . ? C41 Ru4 C43 C44 -101.76(13) . . . . ? C42 Ru4 C43 C44 -130.31(17) . . . . ? B10 Ru4 C43 C44 170.10(12) . . . . ? B6 Ru4 C43 C44 125.04(12) . . . . ? C45 Ru4 C43 C44 -29.31(11) . . . . ? C40 Ru4 C43 C44 -65.00(12) . . . . ? B7 Ru4 C43 C44 -154.31(14) . . . . ? B2 Ru4 C43 C44 79.27(13) . . . . ? B3 Ru4 C43 C44 3.5(4) . . . . ? C1 Ru4 C43 C46 -72.0(2) . . . . ? C41 Ru4 C43 C46 143.1(2) . . . . ? C42 Ru4 C43 C46 114.5(2) . . . . ? B10 Ru4 C43 C46 54.9(2) . . . . ? C44 Ru4 C43 C46 -115.2(2) . . . . ? B6 Ru4 C43 C46 9.8(2) . . . . ? C45 Ru4 C43 C46 -144.5(2) . . . . ? C40 Ru4 C43 C46 179.8(2) . . . . ? B7 Ru4 C43 C46 90.5(2) . . . . ? B2 Ru4 C43 C46 -35.9(2) . . . . ? B3 Ru4 C43 C46 -111.7(3) . . . . ? C42 C43 C44 C45 2.8(3) . . . . ? C46 C43 C44 C45 -178.08(18) . . . . ? Ru4 C43 C44 C45 56.62(17) . . . . ? C42 C43 C44 Ru4 -53.83(16) . . . . ? C46 C43 C44 Ru4 125.29(18) . . . . ? C1 Ru4 C44 C45 81.01(13) . . . . ? C41 Ru4 C44 C45 -64.57(12) . . . . ? C42 Ru4 C44 C45 -101.56(13) . . . . ? B10 Ru4 C44 C45 -147.83(14) . . . . ? B6 Ru4 C44 C45 166.83(12) . . . . ? C43 Ru4 C44 C45 -131.51(17) . . . . ? C40 Ru4 C44 C45 -27.71(12) . . . . ? B7 Ru4 C44 C45 -16.9(4) . . . . ? B2 Ru4 C44 C45 121.53(13) . . . . ? B3 Ru4 C44 C45 49.61(16) . . . . ? C1 Ru4 C44 C43 -147.48(12) . . . . ? C41 Ru4 C44 C43 66.93(12) . . . . ? C42 Ru4 C44 C43 29.95(11) . . . . ? B10 Ru4 C44 C43 -16.33(19) . . . . ? B6 Ru4 C44 C43 -61.66(13) . . . . ? C45 Ru4 C44 C43 131.51(17) . . . . ? C40 Ru4 C44 C43 103.80(12) . . . . ? B7 Ru4 C44 C43 114.6(3) . . . . ? B2 Ru4 C44 C43 -106.96(12) . . . . ? B3 Ru4 C44 C43 -178.88(11) . . . . ? C41 C40 C45 C44 0.0(3) . . . . ? C47 C40 C45 C44 179.00(18) . . . . ? Ru4 C40 C45 C44 -52.92(17) . . . . ? C41 C40 C45 Ru4 52.90(16) . . . . ? C47 C40 C45 Ru4 -128.08(18) . . . . ? C43 C44 C45 C40 -3.1(3) . . . . ? Ru4 C44 C45 C40 53.64(17) . . . . ? C43 C44 C45 Ru4 -56.77(17) . . . . ? C1 Ru4 C45 C40 122.87(12) . . . . ? C41 Ru4 C45 C40 -30.23(12) . . . . ? C42 Ru4 C45 C40 -67.86(12) . . . . ? B10 Ru4 C45 C40 -27.1(3) . . . . ? C44 Ru4 C45 C40 -133.99(18) . . . . ? B6 Ru4 C45 C40 -156.68(14) . . . . ? C43 Ru4 C45 C40 -104.71(13) . . . . ? B7 Ru4 C45 C40 40.47(16) . . . . ? B2 Ru4 C45 C40 159.29(12) . . . . ? B3 Ru4 C45 C40 83.24(13) . . . . ? C1 Ru4 C45 C44 -103.14(12) . . . . ? C41 Ru4 C45 C44 103.77(13) . . . . ? C42 Ru4 C45 C44 66.14(12) . . . . ? B10 Ru4 C45 C44 106.9(3) . . . . ? B6 Ru4 C45 C44 -22.7(2) . . . . ? C43 Ru4 C45 C44 29.28(11) . . . . ? C40 Ru4 C45 C44 133.99(18) . . . . ? B7 Ru4 C45 C44 174.46(12) . . . . ? B2 Ru4 C45 C44 -66.72(14) . . . . ? B3 Ru4 C45 C44 -142.77(12) . . . . ? C45 C40 C47 C48 15.6(3) . . . . ? C41 C40 C47 C48 -165.37(18) . . . . ? Ru4 C40 C47 C48 -78.9(2) . . . . ? C45 C40 C47 C49 -107.8(2) . . . . ? C41 C40 C47 C49 71.2(2) . . . . ? Ru4 C40 C47 C49 157.72(15) . . . . ? _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 0.526 _refine_diff_density_min -0.931 _refine_diff_density_rms 0.141