data_global _journal_coden_Cambridge 222 loop_ _publ_author_name 'Alan Welch' 'Alan S.F Boyd' 'David Ellis' 'Franco Laschi' 'Stuart A Macgregor' 'Amelia McAnaw' 'David Mckay' 'Georgina Rosair' 'Fulvio Rossi' 'Greig Scott' 'Piero Zanello' _publ_contact_author_name 'Alan Welch' _publ_contact_author_email A.J.WELCH@HW.AC.UK _publ_section_title ; Supraicosahedral indenyl cobaltacarboranes ; # Attachment 'indenyl2010.cif' data_x82706_0m _database_code_depnum_ccdc_archive 'CCDC 766296' #TrackingRef 'indenyl2010.cif' _audit_update_record ; 2009-03-24 # Formatted by publCIF ; _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C11 H19 B10 Co' _chemical_formula_sum 'C11 H19 B10 Co' _chemical_formula_weight 318.29 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 7.1142(5) _cell_length_b 9.1272(6) _cell_length_c 11.9007(7) _cell_angle_alpha 75.946(3) _cell_angle_beta 88.019(3) _cell_angle_gamma 78.059(3) _cell_volume 733.29(8) _cell_formula_units_Z 2 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 7110 _cell_measurement_theta_min 2.35 _cell_measurement_theta_max 30.91 _exptl_crystal_description BLOCK _exptl_crystal_colour red _exptl_crystal_size_max 0.42 _exptl_crystal_size_mid 0.34 _exptl_crystal_size_min 0.30 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.442 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 324 _exptl_absorpt_coefficient_mu 1.149 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.6533 _exptl_absorpt_correction_T_max 0.7243 _exptl_absorpt_process_details 'SADABS (Bruker, 2008)' _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 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 15837 _diffrn_reflns_av_R_equivalents 0.0322 _diffrn_reflns_av_sigmaI/netI 0.0355 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_theta_min 2.35 _diffrn_reflns_theta_max 30.98 _reflns_number_total 4413 _reflns_number_gt 3879 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker APEX2' _computing_cell_refinement 'Bruker SAINT' _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^)+(0.0694P)^2^+0.0168P] 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 4413 _refine_ls_number_parameters 235 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0377 _refine_ls_R_factor_gt 0.0314 _refine_ls_wR_factor_ref 0.0994 _refine_ls_wR_factor_gt 0.0952 _refine_ls_goodness_of_fit_ref 1.025 _refine_ls_restrained_S_all 1.025 _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 Co4 Co 0.74046(3) 0.93532(2) 0.770488(15) 0.00960(8) Uani 1 1 d . . . C1 C 0.9430(2) 1.03415(17) 0.81896(12) 0.0109(3) Uani 1 1 d . . . H1 H 1.044(3) 0.987(2) 0.8740(16) 0.013 Uiso 1 1 d . . . B2 B 0.9889(2) 1.0253(2) 0.69329(14) 0.0122(3) Uani 1 1 d . . . H2 H 1.125(3) 0.958(2) 0.6728(16) 0.015 Uiso 1 1 d . . . B3 B 0.7559(2) 1.1177(2) 0.86388(14) 0.0129(3) Uani 1 1 d . . . H3 H 0.740(3) 1.114(2) 0.9540(16) 0.015 Uiso 1 1 d . . . B5 B 0.9214(2) 1.22725(19) 0.74381(14) 0.0122(3) Uani 1 1 d . . . H5 H 1.036(3) 1.282(2) 0.7691(16) 0.015 Uiso 1 1 d . . . C6 C 0.7990(2) 1.06290(18) 0.59800(12) 0.0120(3) Uani 1 1 d . . . H6 H 0.827(3) 0.998(2) 0.5471(16) 0.014 Uiso 1 1 d . . . B7 B 0.5382(2) 1.1475(2) 0.77794(14) 0.0132(3) Uani 1 1 d . . . H7 H 0.412(3) 1.133(2) 0.8267(16) 0.016 Uiso 1 1 d . . . B8 B 0.6562(3) 1.3022(2) 0.77173(15) 0.0143(3) Uani 1 1 d . . . H8 H 0.616(3) 1.394(2) 0.8209(16) 0.017 Uiso 1 1 d . . . B9 B 0.9168(3) 1.2079(2) 0.58826(14) 0.0135(3) Uani 1 1 d . . . H9 H 1.030(3) 1.232(2) 0.5252(16) 0.016 Uiso 1 1 d . . . B10 B 0.5673(2) 1.1015(2) 0.63762(14) 0.0129(3) Uani 1 1 d . . . H10 H 0.461(3) 1.058(2) 0.6003(16) 0.015 Uiso 1 1 d . . . B11 B 0.7530(3) 1.3526(2) 0.63323(14) 0.0143(3) Uani 1 1 d . . . H11 H 0.775(3) 1.478(2) 0.5978(17) 0.017 Uiso 1 1 d . . . B12 B 0.6783(3) 1.2444(2) 0.54244(14) 0.0141(3) Uani 1 1 d . . . H12 H 0.637(3) 1.278(2) 0.4478(16) 0.017 Uiso 1 1 d . . . B13 B 0.5209(3) 1.2972(2) 0.65124(15) 0.0147(3) Uani 1 1 d . . . H13 H 0.383(3) 1.374(2) 0.6259(16) 0.018 Uiso 1 1 d . . . C40 C 0.8522(2) 0.69340(17) 0.77948(12) 0.0121(3) Uani 1 1 d . . . C41 C 0.6627(2) 0.75068(18) 0.72835(14) 0.0157(3) Uani 1 1 d . . . H41 H 0.6236 0.7465 0.6495 0.019 Uiso 1 1 calc R . . C42 C 0.5381(2) 0.80551(19) 0.81197(15) 0.0189(3) Uani 1 1 d . . . H42 H 0.3961 0.8446 0.8023 0.023 Uiso 1 1 calc R . . C43 C 0.6495(2) 0.79420(18) 0.91224(14) 0.0164(3) Uani 1 1 d . . . H43 H 0.5994 0.8240 0.9848 0.020 Uiso 1 1 calc R . . C44 C 0.8445(2) 0.72092(17) 0.89369(12) 0.0125(3) Uani 1 1 d . . . C45 C 1.0147(2) 0.68338(17) 0.96338(13) 0.0150(3) Uani 1 1 d . . . H45 H 1.0119 0.7037 1.0381 0.018 Uiso 1 1 calc R . . C46 C 1.1823(2) 0.61711(18) 0.91936(14) 0.0169(3) Uani 1 1 d . . . H46 H 1.2970 0.5913 0.9647 0.020 Uiso 1 1 calc R . . C47 C 1.1898(2) 0.58573(18) 0.80752(14) 0.0170(3) Uani 1 1 d . . . H47 H 1.3086 0.5375 0.7811 0.020 Uiso 1 1 calc R . . C48 C 1.0298(2) 0.62328(17) 0.73704(13) 0.0146(3) Uani 1 1 d . . . H48 H 1.0369 0.6032 0.6622 0.018 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 0.00821(11) 0.00981(11) 0.01111(11) -0.00267(7) -0.00018(7) -0.00238(7) C1 0.0109(6) 0.0091(6) 0.0130(6) -0.0016(5) -0.0025(5) -0.0034(5) B2 0.0110(7) 0.0112(7) 0.0145(7) -0.0032(6) 0.0001(6) -0.0023(6) B3 0.0123(7) 0.0145(8) 0.0119(7) -0.0043(6) -0.0008(6) -0.0014(6) B5 0.0124(7) 0.0107(7) 0.0134(7) -0.0031(6) -0.0018(6) -0.0016(6) C6 0.0121(6) 0.0135(7) 0.0113(6) -0.0053(5) -0.0001(5) -0.0021(5) B7 0.0094(7) 0.0157(8) 0.0142(7) -0.0057(6) -0.0008(6) 0.0010(6) B8 0.0145(8) 0.0126(8) 0.0155(7) -0.0061(6) -0.0023(6) 0.0014(6) B9 0.0151(8) 0.0132(8) 0.0125(7) -0.0026(6) 0.0001(6) -0.0045(6) B10 0.0108(7) 0.0147(8) 0.0132(7) -0.0042(6) -0.0015(6) -0.0015(6) B11 0.0160(8) 0.0122(7) 0.0139(7) -0.0023(6) -0.0040(6) -0.0014(6) B12 0.0166(8) 0.0131(8) 0.0120(7) -0.0020(6) -0.0028(6) -0.0024(6) B13 0.0130(7) 0.0146(8) 0.0157(7) -0.0045(6) -0.0036(6) 0.0008(6) C40 0.0140(7) 0.0090(6) 0.0144(6) -0.0030(5) -0.0012(5) -0.0045(5) C41 0.0151(7) 0.0127(7) 0.0207(7) -0.0032(6) -0.0049(6) -0.0062(6) C42 0.0127(7) 0.0152(7) 0.0284(8) -0.0012(6) 0.0016(6) -0.0070(6) C43 0.0160(7) 0.0150(7) 0.0182(7) -0.0024(6) 0.0063(6) -0.0061(6) C44 0.0146(7) 0.0100(6) 0.0131(6) -0.0011(5) 0.0017(5) -0.0050(5) C45 0.0217(8) 0.0116(7) 0.0123(6) -0.0002(5) -0.0026(5) -0.0074(6) C46 0.0149(7) 0.0127(7) 0.0212(7) 0.0026(6) -0.0075(6) -0.0052(6) C47 0.0148(7) 0.0101(7) 0.0244(7) -0.0024(6) 0.0014(6) -0.0009(5) C48 0.0173(7) 0.0113(7) 0.0156(7) -0.0043(5) 0.0013(5) -0.0026(6) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Co4 C1 2.0175(15) . ? Co4 C42 2.0228(16) . ? Co4 C43 2.0342(15) . ? Co4 C41 2.0527(16) . ? Co4 B10 2.1249(17) . ? Co4 C44 2.1469(14) . ? Co4 C40 2.1642(15) . ? Co4 C6 2.1734(15) . ? Co4 B7 2.1795(17) . ? Co4 B2 2.1828(17) . ? Co4 B3 2.2365(18) . ? C1 B2 1.537(2) . ? C1 B3 1.539(2) . ? C1 B5 1.750(2) . ? C1 H1 0.948(19) . ? B2 C6 1.719(2) . ? B2 B9 1.811(2) . ? B2 B5 2.035(2) . ? B2 H2 1.09(2) . ? B3 B8 1.789(2) . ? B3 B7 1.822(2) . ? B3 B5 2.026(2) . ? B3 H3 1.067(19) . ? B5 B11 1.813(2) . ? B5 B9 1.904(2) . ? B5 B8 1.915(2) . ? B5 H5 1.123(19) . ? C6 B12 1.685(2) . ? C6 B9 1.687(2) . ? C6 B10 1.688(2) . ? C6 H6 0.94(2) . ? B7 B13 1.761(2) . ? B7 B8 1.772(3) . ? B7 B10 1.813(2) . ? B7 H7 1.063(19) . ? B8 B11 1.757(2) . ? B8 B13 1.769(2) . ? B8 H8 1.118(19) . ? B9 B12 1.740(3) . ? B9 B11 1.747(2) . ? B9 H9 1.102(19) . ? B10 B13 1.794(3) . ? B10 B12 1.804(3) . ? B10 H10 1.07(2) . ? B11 B12 1.788(3) . ? B11 B13 1.815(3) . ? B11 H11 1.16(2) . ? B12 B13 1.773(2) . ? B12 H12 1.126(19) . ? B13 H13 1.082(19) . ? C40 C48 1.428(2) . ? C40 C44 1.438(2) . ? C40 C41 1.440(2) . ? C41 C42 1.422(2) . ? C41 H41 1.0000 . ? C42 C43 1.426(2) . ? C42 H42 1.0000 . ? C43 C44 1.445(2) . ? C43 H43 1.0000 . ? C44 C45 1.425(2) . ? C45 C46 1.369(2) . ? C45 H45 0.9500 . ? C46 C47 1.425(2) . ? C46 H46 0.9500 . ? C47 C48 1.372(2) . ? C47 H47 0.9500 . ? C48 H48 0.9500 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C1 Co4 C42 150.21(7) . . ? C1 Co4 C43 109.44(6) . . ? C42 Co4 C43 41.16(7) . . ? C1 Co4 C41 150.22(6) . . ? C42 Co4 C41 40.84(7) . . ? C43 Co4 C41 68.92(7) . . ? C1 Co4 B10 108.13(6) . . ? C42 Co4 B10 93.47(7) . . ? C43 Co4 B10 127.30(7) . . ? C41 Co4 B10 94.10(7) . . ? C1 Co4 C44 92.16(6) . . ? C42 Co4 C44 67.51(6) . . ? C43 Co4 C44 40.32(6) . . ? C41 Co4 C44 67.08(6) . . ? B10 Co4 C44 159.71(7) . . ? C1 Co4 C40 110.92(6) . . ? C42 Co4 C40 67.15(6) . . ? C43 Co4 C40 67.29(6) . . ? C41 Co4 C40 39.81(6) . . ? B10 Co4 C40 128.24(6) . . ? C44 Co4 C40 38.97(5) . . ? C1 Co4 C6 83.31(6) . . ? C42 Co4 C6 126.29(6) . . ? C43 Co4 C6 167.12(6) . . ? C41 Co4 C6 99.18(6) . . ? B10 Co4 C6 46.24(6) . . ? C44 Co4 C6 140.72(6) . . ? C40 Co4 C6 107.09(6) . . ? C1 Co4 B7 86.10(6) . . ? C42 Co4 B7 92.92(7) . . ? C43 Co4 B7 97.90(6) . . ? C41 Co4 B7 123.66(7) . . ? B10 Co4 B7 49.81(6) . . ? C44 Co4 B7 134.31(6) . . ? C40 Co4 B7 160.07(7) . . ? C6 Co4 B7 84.47(6) . . ? C1 Co4 B2 42.71(6) . . ? C42 Co4 B2 162.46(7) . . ? C43 Co4 B2 143.85(6) . . ? C41 Co4 B2 121.63(7) . . ? B10 Co4 B2 88.08(7) . . ? C44 Co4 B2 107.91(6) . . ? C40 Co4 B2 98.33(6) . . ? C6 Co4 B2 46.47(6) . . ? B7 Co4 B2 101.32(7) . . ? C1 Co4 B3 42.03(6) . . ? C42 Co4 B3 120.23(7) . . ? C43 Co4 B3 93.49(6) . . ? C41 Co4 B3 160.72(7) . . ? B10 Co4 B3 90.48(7) . . ? C44 Co4 B3 104.94(6) . . ? C40 Co4 B3 141.13(6) . . ? C6 Co4 B3 97.50(6) . . ? B7 Co4 B3 48.71(6) . . ? B2 Co4 B3 77.18(6) . . ? B2 C1 B3 127.32(13) . . ? B2 C1 B5 76.18(10) . . ? B3 C1 B5 75.75(10) . . ? B2 C1 Co4 74.39(9) . . ? B3 C1 Co4 76.62(9) . . ? B5 C1 Co4 112.52(9) . . ? B2 C1 H1 116.0(12) . . ? B3 C1 H1 116.6(11) . . ? B5 C1 H1 119.9(12) . . ? Co4 C1 H1 127.6(12) . . ? C1 B2 C6 117.69(12) . . ? C1 B2 B9 113.74(12) . . ? C6 B2 B9 57.01(9) . . ? C1 B2 B5 56.62(9) . . ? C6 B2 B5 96.84(10) . . ? B9 B2 B5 59.00(9) . . ? C1 B2 Co4 62.90(8) . . ? C6 B2 Co4 66.48(8) . . ? B9 B2 Co4 111.55(10) . . ? B5 B2 Co4 96.02(8) . . ? C1 B2 H2 120.5(10) . . ? C6 B2 H2 117.9(10) . . ? B9 B2 H2 113.0(10) . . ? B5 B2 H2 132.5(11) . . ? Co4 B2 H2 126.3(10) . . ? C1 B3 B8 113.97(12) . . ? C1 B3 B7 116.87(13) . . ? B8 B3 B7 58.76(10) . . ? C1 B3 B5 56.84(9) . . ? B8 B3 B5 59.89(9) . . ? B7 B3 B5 100.18(11) . . ? C1 B3 Co4 61.35(8) . . ? B8 B3 Co4 108.64(10) . . ? B7 B3 Co4 64.01(8) . . ? B5 B3 Co4 94.62(8) . . ? C1 B3 H3 120.3(10) . . ? B8 B3 H3 113.5(10) . . ? B7 B3 H3 117.7(10) . . ? B5 B3 H3 130.6(11) . . ? Co4 B3 H3 129.2(11) . . ? C1 B5 B11 132.34(13) . . ? C1 B5 B9 100.37(11) . . ? B11 B5 B9 56.02(9) . . ? C1 B5 B8 99.25(11) . . ? B11 B5 B8 56.15(9) . . ? B9 B5 B8 102.87(11) . . ? C1 B5 B3 47.42(8) . . ? B11 B5 B3 104.73(11) . . ? B9 B5 B3 119.84(11) . . ? B8 B5 B3 53.91(8) . . ? C1 B5 B2 47.20(8) . . ? B11 B5 B2 104.07(11) . . ? B9 B5 B2 54.63(8) . . ? B8 B5 B2 117.22(11) . . ? B3 B5 B2 85.53(9) . . ? C1 B5 H5 112.8(9) . . ? B11 B5 H5 114.9(9) . . ? B9 B5 H5 117.7(10) . . ? B8 B5 H5 120.6(10) . . ? B3 B5 H5 121.5(10) . . ? B2 B5 H5 121.4(10) . . ? B12 C6 B9 62.16(10) . . ? B12 C6 B10 64.68(10) . . ? B9 C6 B10 114.89(12) . . ? B12 C6 B2 121.36(13) . . ? B9 C6 B2 64.26(10) . . ? B10 C6 B2 123.05(12) . . ? B12 C6 Co4 121.32(10) . . ? B9 C6 Co4 117.46(9) . . ? B10 C6 Co4 65.37(7) . . ? B2 C6 Co4 67.05(7) . . ? B12 C6 H6 117.0(11) . . ? B9 C6 H6 120.0(12) . . ? B10 C6 H6 116.0(12) . . ? B2 C6 H6 109.1(12) . . ? Co4 C6 H6 111.3(12) . . ? B13 B7 B8 60.10(10) . . ? B13 B7 B10 60.26(10) . . ? B8 B7 B10 106.65(12) . . ? B13 B7 B3 113.99(13) . . ? B8 B7 B3 59.70(10) . . ? B10 B7 B3 116.91(12) . . ? B13 B7 Co4 115.11(10) . . ? B8 B7 Co4 111.83(10) . . ? B10 B7 Co4 63.53(7) . . ? B3 B7 Co4 67.28(8) . . ? B13 B7 H7 119.0(10) . . ? B8 B7 H7 123.5(11) . . ? B10 B7 H7 120.5(11) . . ? B3 B7 H7 115.1(10) . . ? Co4 B7 H7 115.8(11) . . ? B11 B8 B13 61.96(10) . . ? B11 B8 B7 108.89(12) . . ? B13 B8 B7 59.63(10) . . ? B11 B8 B3 118.18(12) . . ? B13 B8 B3 115.21(13) . . ? B7 B8 B3 61.53(10) . . ? B11 B8 B5 58.97(9) . . ? B13 B8 B5 107.71(11) . . ? B7 B8 B5 106.43(11) . . ? B3 B8 B5 66.20(9) . . ? B11 B8 H8 118.0(10) . . ? B13 B8 H8 122.7(10) . . ? B7 B8 H8 126.0(10) . . ? B3 B8 H8 112.3(10) . . ? B5 B8 H8 119.6(10) . . ? C6 B9 B12 58.86(10) . . ? C6 B9 B11 105.21(12) . . ? B12 B9 B11 61.70(10) . . ? C6 B9 B2 58.73(9) . . ? B12 B9 B2 113.33(12) . . ? B11 B9 B2 117.14(12) . . ? C6 B9 B5 103.13(11) . . ? B12 B9 B5 108.43(11) . . ? B11 B9 B5 59.35(9) . . ? B2 B9 B5 66.37(9) . . ? C6 B9 H9 124.1(10) . . ? B12 B9 H9 120.3(10) . . ? B11 B9 H9 123.0(10) . . ? B2 B9 H9 112.3(10) . . ? B5 B9 H9 124.1(10) . . ? C6 B10 B13 105.71(12) . . ? C6 B10 B12 57.57(9) . . ? B13 B10 B12 59.02(10) . . ? C6 B10 B7 113.31(12) . . ? B13 B10 B7 58.41(9) . . ? B12 B10 B7 108.31(13) . . ? C6 B10 Co4 68.40(8) . . ? B13 B10 Co4 116.24(10) . . ? B12 B10 Co4 117.99(11) . . ? B7 B10 Co4 66.66(7) . . ? C6 B10 H10 119.9(10) . . ? B13 B10 H10 120.8(10) . . ? B12 B10 H10 117.4(10) . . ? B7 B10 H10 122.4(10) . . ? Co4 B10 H10 114.4(10) . . ? B9 B11 B8 116.91(12) . . ? B9 B11 B12 58.97(10) . . ? B8 B11 B12 109.50(13) . . ? B9 B11 B5 64.63(10) . . ? B8 B11 B5 64.88(9) . . ? B12 B11 B5 110.44(12) . . ? B9 B11 B13 108.52(13) . . ? B8 B11 B13 59.34(10) . . ? B12 B11 B13 58.93(10) . . ? B5 B11 B13 110.27(12) . . ? B9 B11 H11 116.6(10) . . ? B8 B11 H11 118.7(10) . . ? B12 B11 H11 122.4(10) . . ? B5 B11 H11 117.2(10) . . ? B13 B11 H11 124.5(10) . . ? C6 B12 B9 58.97(10) . . ? C6 B12 B13 106.84(12) . . ? B9 B12 B13 110.78(12) . . ? C6 B12 B11 103.51(11) . . ? B9 B12 B11 59.34(10) . . ? B13 B12 B11 61.28(10) . . ? C6 B12 B10 57.75(9) . . ? B9 B12 B10 106.72(12) . . ? B13 B12 B10 60.22(10) . . ? B11 B12 B10 105.59(12) . . ? C6 B12 H12 118.0(10) . . ? B9 B12 H12 121.8(10) . . ? B13 B12 H12 122.9(10) . . ? B11 B12 H12 131.0(10) . . ? B10 B12 H12 117.9(10) . . ? B7 B13 B8 60.27(10) . . ? B7 B13 B12 112.19(12) . . ? B8 B13 B12 109.67(12) . . ? B7 B13 B10 61.33(10) . . ? B8 B13 B10 107.61(12) . . ? B12 B13 B10 60.76(10) . . ? B7 B13 B11 106.81(12) . . ? B8 B13 B11 58.69(10) . . ? B12 B13 B11 59.78(10) . . ? B10 B13 B11 104.89(12) . . ? B7 B13 H13 119.2(10) . . ? B8 B13 H13 122.6(10) . . ? B12 B13 H13 119.1(10) . . ? B10 B13 H13 121.2(11) . . ? B11 B13 H13 125.7(10) . . ? C48 C40 C44 119.95(13) . . ? C48 C40 C41 132.48(14) . . ? C44 C40 C41 107.56(13) . . ? C48 C40 Co4 128.55(11) . . ? C44 C40 Co4 69.86(8) . . ? C41 C40 Co4 65.92(8) . . ? C42 C41 C40 108.21(14) . . ? C42 C41 Co4 68.45(9) . . ? C40 C41 Co4 74.27(9) . . ? C42 C41 H41 125.8 . . ? C40 C41 H41 125.8 . . ? Co4 C41 H41 125.8 . . ? C41 C42 C43 108.56(14) . . ? C41 C42 Co4 70.71(9) . . ? C43 C42 Co4 69.85(9) . . ? C41 C42 H42 125.7 . . ? C43 C42 H42 125.7 . . ? Co4 C42 H42 125.7 . . ? C42 C43 C44 107.76(14) . . ? C42 C43 Co4 68.99(9) . . ? C44 C43 Co4 74.04(8) . . ? C42 C43 H43 126.0 . . ? C44 C43 H43 126.0 . . ? Co4 C43 H43 126.0 . . ? C45 C44 C40 120.32(13) . . ? C45 C44 C43 131.86(14) . . ? C40 C44 C43 107.73(13) . . ? C45 C44 Co4 126.20(11) . . ? C40 C44 Co4 71.16(8) . . ? C43 C44 Co4 65.64(8) . . ? C46 C45 C44 117.95(14) . . ? C46 C45 H45 121.0 . . ? C44 C45 H45 121.0 . . ? C45 C46 C47 121.96(14) . . ? C45 C46 H46 119.0 . . ? C47 C46 H46 119.0 . . ? C48 C47 C46 121.71(14) . . ? C48 C47 H47 119.1 . . ? C46 C47 H47 119.1 . . ? C47 C48 C40 118.07(14) . . ? C47 C48 H48 121.0 . . ? C40 C48 H48 121.0 . . ? 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 C42 Co4 C1 B2 159.58(12) . . . . ? C43 Co4 C1 B2 151.65(9) . . . . ? C41 Co4 C1 B2 70.34(14) . . . . ? B10 Co4 C1 B2 -66.00(9) . . . . ? C44 Co4 C1 B2 114.38(9) . . . . ? C40 Co4 C1 B2 79.32(9) . . . . ? C6 Co4 C1 B2 -26.47(8) . . . . ? B7 Co4 C1 B2 -111.34(9) . . . . ? B3 Co4 C1 B2 -135.52(12) . . . . ? C42 Co4 C1 B3 -64.90(15) . . . . ? C43 Co4 C1 B3 -72.83(9) . . . . ? C41 Co4 C1 B3 -154.14(12) . . . . ? B10 Co4 C1 B3 69.52(9) . . . . ? C44 Co4 C1 B3 -110.10(9) . . . . ? C40 Co4 C1 B3 -145.16(8) . . . . ? C6 Co4 C1 B3 109.05(9) . . . . ? B7 Co4 C1 B3 24.18(9) . . . . ? B2 Co4 C1 B3 135.52(12) . . . . ? C42 Co4 C1 B5 -133.02(13) . . . . ? C43 Co4 C1 B5 -140.95(10) . . . . ? C41 Co4 C1 B5 137.74(12) . . . . ? B10 Co4 C1 B5 1.39(11) . . . . ? C44 Co4 C1 B5 -178.22(10) . . . . ? C40 Co4 C1 B5 146.71(9) . . . . ? C6 Co4 C1 B5 40.93(10) . . . . ? B7 Co4 C1 B5 -43.95(10) . . . . ? B2 Co4 C1 B5 67.40(11) . . . . ? B3 Co4 C1 B5 -68.12(11) . . . . ? B3 C1 B2 C6 -19.8(2) . . . . ? B5 C1 B2 C6 -79.37(14) . . . . ? Co4 C1 B2 C6 39.21(12) . . . . ? B3 C1 B2 B9 44.0(2) . . . . ? B5 C1 B2 B9 -15.53(13) . . . . ? Co4 C1 B2 B9 103.04(12) . . . . ? B3 C1 B2 B5 59.58(15) . . . . ? Co4 C1 B2 B5 118.57(9) . . . . ? B3 C1 B2 Co4 -58.99(15) . . . . ? B5 C1 B2 Co4 -118.57(9) . . . . ? C42 Co4 B2 C1 -144.9(2) . . . . ? C43 Co4 B2 C1 -49.38(14) . . . . ? C41 Co4 B2 C1 -146.68(8) . . . . ? B10 Co4 B2 C1 119.69(9) . . . . ? C44 Co4 B2 C1 -73.04(9) . . . . ? C40 Co4 B2 C1 -111.93(9) . . . . ? C6 Co4 B2 C1 142.38(12) . . . . ? B7 Co4 B2 C1 71.39(9) . . . . ? B3 Co4 B2 C1 28.75(8) . . . . ? C1 Co4 B2 C6 -142.38(12) . . . . ? C42 Co4 B2 C6 72.7(2) . . . . ? C43 Co4 B2 C6 168.24(10) . . . . ? C41 Co4 B2 C6 70.94(9) . . . . ? B10 Co4 B2 C6 -22.69(8) . . . . ? C44 Co4 B2 C6 144.59(8) . . . . ? C40 Co4 B2 C6 105.70(8) . . . . ? B7 Co4 B2 C6 -70.99(9) . . . . ? B3 Co4 B2 C6 -113.62(8) . . . . ? C1 Co4 B2 B9 -106.50(13) . . . . ? C42 Co4 B2 B9 108.6(2) . . . . ? C43 Co4 B2 B9 -155.88(10) . . . . ? C41 Co4 B2 B9 106.81(11) . . . . ? B10 Co4 B2 B9 13.18(11) . . . . ? C44 Co4 B2 B9 -179.54(9) . . . . ? C40 Co4 B2 B9 141.57(10) . . . . ? C6 Co4 B2 B9 35.87(9) . . . . ? B7 Co4 B2 B9 -35.12(11) . . . . ? B3 Co4 B2 B9 -77.75(11) . . . . ? C1 Co4 B2 B5 -47.51(9) . . . . ? C42 Co4 B2 B5 167.60(18) . . . . ? C43 Co4 B2 B5 -96.89(12) . . . . ? C41 Co4 B2 B5 165.80(7) . . . . ? B10 Co4 B2 B5 72.18(8) . . . . ? C44 Co4 B2 B5 -120.55(8) . . . . ? C40 Co4 B2 B5 -159.44(8) . . . . ? C6 Co4 B2 B5 94.86(10) . . . . ? B7 Co4 B2 B5 23.88(9) . . . . ? B3 Co4 B2 B5 -18.76(8) . . . . ? B2 C1 B3 B8 -40.9(2) . . . . ? B5 C1 B3 B8 18.85(13) . . . . ? Co4 C1 B3 B8 -98.96(12) . . . . ? B2 C1 B3 B7 24.8(2) . . . . ? B5 C1 B3 B7 84.59(14) . . . . ? Co4 C1 B3 B7 -33.23(12) . . . . ? B2 C1 B3 B5 -59.77(15) . . . . ? Co4 C1 B3 B5 -117.82(9) . . . . ? B2 C1 B3 Co4 58.05(14) . . . . ? B5 C1 B3 Co4 117.82(9) . . . . ? C42 Co4 B3 C1 148.62(9) . . . . ? C43 Co4 B3 C1 115.49(9) . . . . ? C41 Co4 B3 C1 138.99(17) . . . . ? B10 Co4 B3 C1 -117.09(9) . . . . ? C44 Co4 B3 C1 76.24(9) . . . . ? C40 Co4 B3 C1 58.23(12) . . . . ? C6 Co4 B3 C1 -71.24(8) . . . . ? B7 Co4 B3 C1 -147.06(12) . . . . ? B2 Co4 B3 C1 -29.17(8) . . . . ? C1 Co4 B3 B8 107.71(13) . . . . ? C42 Co4 B3 B8 -103.67(11) . . . . ? C43 Co4 B3 B8 -136.79(11) . . . . ? C41 Co4 B3 B8 -113.30(18) . . . . ? B10 Co4 B3 B8 -9.38(11) . . . . ? C44 Co4 B3 B8 -176.05(9) . . . . ? C40 Co4 B3 B8 165.94(9) . . . . ? C6 Co4 B3 B8 36.47(11) . . . . ? B7 Co4 B3 B8 -39.34(10) . . . . ? B2 Co4 B3 B8 78.54(10) . . . . ? C1 Co4 B3 B7 147.06(12) . . . . ? C42 Co4 B3 B7 -64.33(10) . . . . ? C43 Co4 B3 B7 -97.45(8) . . . . ? C41 Co4 B3 B7 -73.95(19) . . . . ? B10 Co4 B3 B7 29.97(9) . . . . ? C44 Co4 B3 B7 -136.71(8) . . . . ? C40 Co4 B3 B7 -154.71(9) . . . . ? C6 Co4 B3 B7 75.82(8) . . . . ? B2 Co4 B3 B7 117.89(9) . . . . ? C1 Co4 B3 B5 47.97(9) . . . . ? C42 Co4 B3 B5 -163.41(8) . . . . ? C43 Co4 B3 B5 163.46(8) . . . . ? C41 Co4 B3 B5 -173.04(15) . . . . ? B10 Co4 B3 B5 -69.12(8) . . . . ? C44 Co4 B3 B5 124.21(8) . . . . ? C40 Co4 B3 B5 106.20(10) . . . . ? C6 Co4 B3 B5 -23.27(8) . . . . ? B7 Co4 B3 B5 -99.09(10) . . . . ? B2 Co4 B3 B5 18.80(8) . . . . ? B2 C1 B5 B11 66.70(17) . . . . ? B3 C1 B5 B11 -68.26(17) . . . . ? Co4 C1 B5 B11 0.40(19) . . . . ? B2 C1 B5 B9 13.71(11) . . . . ? B3 C1 B5 B9 -121.25(12) . . . . ? Co4 C1 B5 B9 -52.58(12) . . . . ? B2 C1 B5 B8 118.73(12) . . . . ? B3 C1 B5 B8 -16.23(11) . . . . ? Co4 C1 B5 B8 52.44(12) . . . . ? B2 C1 B5 B3 134.96(13) . . . . ? Co4 C1 B5 B3 68.67(10) . . . . ? B3 C1 B5 B2 -134.96(13) . . . . ? Co4 C1 B5 B2 -66.30(10) . . . . ? B8 B3 B5 C1 -160.04(13) . . . . ? B7 B3 B5 C1 -115.54(13) . . . . ? Co4 B3 B5 C1 -51.14(9) . . . . ? C1 B3 B5 B11 134.77(13) . . . . ? B8 B3 B5 B11 -25.27(11) . . . . ? B7 B3 B5 B11 19.23(13) . . . . ? Co4 B3 B5 B11 83.63(10) . . . . ? C1 B3 B5 B9 75.81(13) . . . . ? B8 B3 B5 B9 -84.24(13) . . . . ? B7 B3 B5 B9 -39.73(15) . . . . ? Co4 B3 B5 B9 24.66(13) . . . . ? C1 B3 B5 B8 160.04(13) . . . . ? B7 B3 B5 B8 44.50(10) . . . . ? Co4 B3 B5 B8 108.90(10) . . . . ? C1 B3 B5 B2 31.38(10) . . . . ? B8 B3 B5 B2 -128.66(11) . . . . ? B7 B3 B5 B2 -84.16(11) . . . . ? Co4 B3 B5 B2 -19.76(8) . . . . ? C6 B2 B5 C1 118.77(13) . . . . ? B9 B2 B5 C1 163.39(14) . . . . ? Co4 B2 B5 C1 51.82(9) . . . . ? C1 B2 B5 B11 -135.58(13) . . . . ? C6 B2 B5 B11 -16.81(13) . . . . ? B9 B2 B5 B11 27.80(11) . . . . ? Co4 B2 B5 B11 -83.76(10) . . . . ? C1 B2 B5 B9 -163.39(14) . . . . ? C6 B2 B5 B9 -44.61(10) . . . . ? Co4 B2 B5 B9 -111.56(10) . . . . ? C1 B2 B5 B8 -76.71(13) . . . . ? C6 B2 B5 B8 42.06(14) . . . . ? B9 B2 B5 B8 86.68(12) . . . . ? Co4 B2 B5 B8 -24.88(12) . . . . ? C1 B2 B5 B3 -31.51(10) . . . . ? C6 B2 B5 B3 87.27(10) . . . . ? B9 B2 B5 B3 131.88(11) . . . . ? Co4 B2 B5 B3 20.32(8) . . . . ? C1 B2 C6 B12 75.91(18) . . . . ? B9 B2 C6 B12 -25.70(12) . . . . ? B5 B2 C6 B12 20.16(15) . . . . ? Co4 B2 C6 B12 113.77(12) . . . . ? C1 B2 C6 B9 101.62(15) . . . . ? B5 B2 C6 B9 45.87(10) . . . . ? Co4 B2 C6 B9 139.48(9) . . . . ? C1 B2 C6 B10 -2.5(2) . . . . ? B9 B2 C6 B10 -104.11(15) . . . . ? B5 B2 C6 B10 -58.24(15) . . . . ? Co4 B2 C6 B10 35.37(12) . . . . ? C1 B2 C6 Co4 -37.86(11) . . . . ? B9 B2 C6 Co4 -139.48(9) . . . . ? B5 B2 C6 Co4 -93.61(8) . . . . ? C1 Co4 C6 B12 -89.18(12) . . . . ? C42 Co4 C6 B12 87.09(13) . . . . ? C43 Co4 C6 B12 98.8(3) . . . . ? C41 Co4 C6 B12 120.79(12) . . . . ? B10 Co4 C6 B12 33.92(12) . . . . ? C44 Co4 C6 B12 -174.39(10) . . . . ? C40 Co4 C6 B12 160.94(11) . . . . ? B7 Co4 C6 B12 -2.48(12) . . . . ? B2 Co4 C6 B12 -113.82(15) . . . . ? B3 Co4 C6 B12 -49.52(12) . . . . ? C1 Co4 C6 B9 -16.63(11) . . . . ? C42 Co4 C6 B9 159.65(10) . . . . ? C43 Co4 C6 B9 171.4(2) . . . . ? C41 Co4 C6 B9 -166.66(10) . . . . ? B10 Co4 C6 B9 106.47(13) . . . . ? C44 Co4 C6 B9 -101.84(13) . . . . ? C40 Co4 C6 B9 -126.51(10) . . . . ? B7 Co4 C6 B9 70.08(11) . . . . ? B2 Co4 C6 B9 -41.27(11) . . . . ? B3 Co4 C6 B9 23.03(11) . . . . ? C1 Co4 C6 B10 -123.10(9) . . . . ? C42 Co4 C6 B10 53.18(11) . . . . ? C43 Co4 C6 B10 64.9(3) . . . . ? C41 Co4 C6 B10 86.87(9) . . . . ? C44 Co4 C6 B10 151.69(10) . . . . ? C40 Co4 C6 B10 127.02(9) . . . . ? B7 Co4 C6 B10 -36.39(9) . . . . ? B2 Co4 C6 B10 -147.74(12) . . . . ? B3 Co4 C6 B10 -83.44(9) . . . . ? C1 Co4 C6 B2 24.64(8) . . . . ? C42 Co4 C6 B2 -159.08(9) . . . . ? C43 Co4 C6 B2 -147.4(2) . . . . ? C41 Co4 C6 B2 -125.39(8) . . . . ? B10 Co4 C6 B2 147.74(12) . . . . ? C44 Co4 C6 B2 -60.57(12) . . . . ? C40 Co4 C6 B2 -85.24(9) . . . . ? B7 Co4 C6 B2 111.35(9) . . . . ? B3 Co4 C6 B2 64.30(9) . . . . ? C1 B3 B7 B13 -76.15(17) . . . . ? B8 B3 B7 B13 26.87(12) . . . . ? B5 B3 B7 B13 -18.30(15) . . . . ? Co4 B3 B7 B13 -108.50(12) . . . . ? C1 B3 B7 B8 -103.02(15) . . . . ? B5 B3 B7 B8 -45.17(10) . . . . ? Co4 B3 B7 B8 -135.37(10) . . . . ? C1 B3 B7 B10 -8.7(2) . . . . ? B8 B3 B7 B10 94.34(14) . . . . ? B5 B3 B7 B10 49.18(15) . . . . ? Co4 B3 B7 B10 -41.03(11) . . . . ? C1 B3 B7 Co4 32.34(12) . . . . ? B8 B3 B7 Co4 135.37(10) . . . . ? B5 B3 B7 Co4 90.20(8) . . . . ? C1 Co4 B7 B13 85.49(12) . . . . ? C42 Co4 B7 B13 -124.34(12) . . . . ? C43 Co4 B7 B13 -165.41(12) . . . . ? C41 Co4 B7 B13 -95.52(13) . . . . ? B10 Co4 B7 B13 -32.28(11) . . . . ? C44 Co4 B7 B13 174.69(10) . . . . ? C40 Co4 B7 B13 -124.97(17) . . . . ? C6 Co4 B7 B13 1.84(12) . . . . ? B2 Co4 B7 B13 45.37(12) . . . . ? B3 Co4 B7 B13 106.89(14) . . . . ? C1 Co4 B7 B8 19.40(10) . . . . ? C42 Co4 B7 B8 169.57(10) . . . . ? C43 Co4 B7 B8 128.51(10) . . . . ? C41 Co4 B7 B8 -161.60(9) . . . . ? B10 Co4 B7 B8 -98.36(12) . . . . ? C44 Co4 B7 B8 108.61(11) . . . . ? C40 Co4 B7 B8 168.94(14) . . . . ? C6 Co4 B7 B8 -64.24(10) . . . . ? B2 Co4 B7 B8 -20.71(11) . . . . ? B3 Co4 B7 B8 40.80(10) . . . . ? C1 Co4 B7 B10 117.76(8) . . . . ? C42 Co4 B7 B10 -92.07(9) . . . . ? C43 Co4 B7 B10 -133.13(9) . . . . ? C41 Co4 B7 B10 -63.24(10) . . . . ? C44 Co4 B7 B10 -153.03(9) . . . . ? C40 Co4 B7 B10 -92.70(18) . . . . ? C6 Co4 B7 B10 34.12(8) . . . . ? B2 Co4 B7 B10 77.65(9) . . . . ? B3 Co4 B7 B10 139.16(11) . . . . ? C1 Co4 B7 B3 -21.40(8) . . . . ? C42 Co4 B7 B3 128.77(9) . . . . ? C43 Co4 B7 B3 87.70(9) . . . . ? C41 Co4 B7 B3 157.59(8) . . . . ? B10 Co4 B7 B3 -139.16(11) . . . . ? C44 Co4 B7 B3 67.81(11) . . . . ? C40 Co4 B7 B3 128.14(17) . . . . ? C6 Co4 B7 B3 -105.05(8) . . . . ? B2 Co4 B7 B3 -61.52(9) . . . . ? B13 B7 B8 B11 -39.08(12) . . . . ? B10 B7 B8 B11 0.62(15) . . . . ? B3 B7 B8 B11 112.47(13) . . . . ? Co4 B7 B8 B11 68.20(13) . . . . ? B10 B7 B8 B13 39.70(11) . . . . ? B3 B7 B8 B13 151.55(12) . . . . ? Co4 B7 B8 B13 107.28(11) . . . . ? B13 B7 B8 B3 -151.55(12) . . . . ? B10 B7 B8 B3 -111.86(12) . . . . ? Co4 B7 B8 B3 -44.28(9) . . . . ? B13 B7 B8 B5 -101.23(12) . . . . ? B10 B7 B8 B5 -61.54(13) . . . . ? B3 B7 B8 B5 50.32(10) . . . . ? Co4 B7 B8 B5 6.05(13) . . . . ? C1 B3 B8 B11 10.7(2) . . . . ? B7 B3 B8 B11 -97.31(15) . . . . ? B5 B3 B8 B11 28.90(13) . . . . ? Co4 B3 B8 B11 -55.52(16) . . . . ? C1 B3 B8 B13 80.97(17) . . . . ? B7 B3 B8 B13 -27.02(12) . . . . ? B5 B3 B8 B13 99.19(13) . . . . ? Co4 B3 B8 B13 14.78(15) . . . . ? C1 B3 B8 B7 107.99(15) . . . . ? B5 B3 B8 B7 126.21(11) . . . . ? Co4 B3 B8 B7 41.80(9) . . . . ? C1 B3 B8 B5 -18.22(13) . . . . ? B7 B3 B8 B5 -126.21(11) . . . . ? Co4 B3 B8 B5 -84.41(10) . . . . ? C1 B5 B8 B11 -135.44(13) . . . . ? B9 B5 B8 B11 -32.48(11) . . . . ? B3 B5 B8 B11 -150.19(13) . . . . ? B2 B5 B8 B11 -89.10(13) . . . . ? C1 B5 B8 B13 -95.60(13) . . . . ? B11 B5 B8 B13 39.83(12) . . . . ? B9 B5 B8 B13 7.36(15) . . . . ? B3 B5 B8 B13 -110.36(14) . . . . ? B2 B5 B8 B13 -49.27(15) . . . . ? C1 B5 B8 B7 -32.94(13) . . . . ? B11 B5 B8 B7 102.50(13) . . . . ? B9 B5 B8 B7 70.03(13) . . . . ? B3 B5 B8 B7 -47.69(11) . . . . ? B2 B5 B8 B7 13.40(15) . . . . ? C1 B5 B8 B3 14.75(10) . . . . ? B11 B5 B8 B3 150.19(13) . . . . ? B9 B5 B8 B3 117.72(12) . . . . ? B2 B5 B8 B3 61.09(12) . . . . ? B10 C6 B9 B12 -38.90(12) . . . . ? B2 C6 B9 B12 -155.24(12) . . . . ? Co4 C6 B9 B12 -112.84(11) . . . . ? B12 C6 B9 B11 42.41(11) . . . . ? B10 C6 B9 B11 3.51(15) . . . . ? B2 C6 B9 B11 -112.83(12) . . . . ? Co4 C6 B9 B11 -70.43(13) . . . . ? B12 C6 B9 B2 155.24(12) . . . . ? B10 C6 B9 B2 116.34(13) . . . . ? Co4 C6 B9 B2 42.40(10) . . . . ? B12 C6 B9 B5 103.79(12) . . . . ? B10 C6 B9 B5 64.89(14) . . . . ? B2 C6 B9 B5 -51.45(10) . . . . ? Co4 C6 B9 B5 -9.05(14) . . . . ? C1 B2 B9 C6 -108.64(14) . . . . ? B5 B2 B9 C6 -123.76(11) . . . . ? Co4 B2 B9 C6 -39.83(9) . . . . ? C1 B2 B9 B12 -85.66(16) . . . . ? C6 B2 B9 B12 22.98(11) . . . . ? B5 B2 B9 B12 -100.78(13) . . . . ? Co4 B2 B9 B12 -16.85(15) . . . . ? C1 B2 B9 B11 -16.7(2) . . . . ? C6 B2 B9 B11 91.93(14) . . . . ? B5 B2 B9 B11 -31.83(13) . . . . ? Co4 B2 B9 B11 52.10(16) . . . . ? C1 B2 B9 B5 15.12(12) . . . . ? C6 B2 B9 B5 123.76(11) . . . . ? Co4 B2 B9 B5 83.93(10) . . . . ? C1 B5 B9 C6 34.54(13) . . . . ? B11 B5 B9 C6 -100.08(13) . . . . ? B8 B5 B9 C6 -67.55(13) . . . . ? B3 B5 B9 C6 -11.98(16) . . . . ? B2 B5 B9 C6 46.86(10) . . . . ? C1 B5 B9 B12 95.73(13) . . . . ? B11 B5 B9 B12 -38.89(12) . . . . ? B8 B5 B9 B12 -6.36(15) . . . . ? B3 B5 B9 B12 49.20(16) . . . . ? B2 B5 B9 B12 108.05(13) . . . . ? C1 B5 B9 B11 134.62(13) . . . . ? B8 B5 B9 B11 32.53(11) . . . . ? B3 B5 B9 B11 88.09(13) . . . . ? B2 B5 B9 B11 146.94(13) . . . . ? C1 B5 B9 B2 -12.31(10) . . . . ? B11 B5 B9 B2 -146.94(13) . . . . ? B8 B5 B9 B2 -114.40(12) . . . . ? B3 B5 B9 B2 -58.84(12) . . . . ? B12 C6 B10 B13 -35.68(11) . . . . ? B9 C6 B10 B13 2.22(15) . . . . ? B2 C6 B10 B13 76.60(16) . . . . ? Co4 C6 B10 B13 112.50(11) . . . . ? B9 C6 B10 B12 37.90(12) . . . . ? B2 C6 B10 B12 112.27(15) . . . . ? Co4 C6 B10 B12 148.18(10) . . . . ? B12 C6 B10 B7 -97.56(14) . . . . ? B9 C6 B10 B7 -59.66(16) . . . . ? B2 C6 B10 B7 14.71(19) . . . . ? Co4 C6 B10 B7 50.61(10) . . . . ? B12 C6 B10 Co4 -148.18(10) . . . . ? B9 C6 B10 Co4 -110.27(11) . . . . ? B2 C6 B10 Co4 -35.90(12) . . . . ? B13 B7 B10 C6 94.66(14) . . . . ? B8 B7 B10 C6 55.04(15) . . . . ? B3 B7 B10 C6 -8.94(18) . . . . ? Co4 B7 B10 C6 -51.50(10) . . . . ? B8 B7 B10 B13 -39.62(11) . . . . ? B3 B7 B10 B13 -103.60(15) . . . . ? Co4 B7 B10 B13 -146.16(11) . . . . ? B13 B7 B10 B12 32.86(11) . . . . ? B8 B7 B10 B12 -6.76(15) . . . . ? B3 B7 B10 B12 -70.74(16) . . . . ? Co4 B7 B10 B12 -113.30(11) . . . . ? B13 B7 B10 Co4 146.16(11) . . . . ? B8 B7 B10 Co4 106.54(10) . . . . ? B3 B7 B10 Co4 42.56(11) . . . . ? C1 Co4 B10 C6 61.10(9) . . . . ? C42 Co4 B10 C6 -139.73(9) . . . . ? C43 Co4 B10 C6 -165.30(8) . . . . ? C41 Co4 B10 C6 -98.80(9) . . . . ? C44 Co4 B10 C6 -120.02(16) . . . . ? C40 Co4 B10 C6 -76.32(10) . . . . ? B7 Co4 B10 C6 129.37(12) . . . . ? B2 Co4 B10 C6 22.78(9) . . . . ? B3 Co4 B10 C6 99.94(9) . . . . ? C1 Co4 B10 B13 -36.34(12) . . . . ? C42 Co4 B10 B13 122.83(12) . . . . ? C43 Co4 B10 B13 97.26(13) . . . . ? C41 Co4 B10 B13 163.76(11) . . . . ? C44 Co4 B10 B13 142.54(15) . . . . ? C40 Co4 B10 B13 -173.76(9) . . . . ? C6 Co4 B10 B13 -97.44(14) . . . . ? B7 Co4 B10 B13 31.93(11) . . . . ? B2 Co4 B10 B13 -74.66(12) . . . . ? B3 Co4 B10 B13 2.50(12) . . . . ? C1 Co4 B10 B12 30.84(12) . . . . ? C42 Co4 B10 B12 -169.99(12) . . . . ? C43 Co4 B10 B12 164.43(10) . . . . ? C41 Co4 B10 B12 -129.06(12) . . . . ? C44 Co4 B10 B12 -150.28(15) . . . . ? C40 Co4 B10 B12 -106.58(12) . . . . ? C6 Co4 B10 B12 -30.27(10) . . . . ? B7 Co4 B10 B12 99.11(14) . . . . ? B2 Co4 B10 B12 -7.48(12) . . . . ? B3 Co4 B10 B12 69.68(12) . . . . ? C1 Co4 B10 B7 -68.27(9) . . . . ? C42 Co4 B10 B7 90.90(9) . . . . ? C43 Co4 B10 B7 65.33(11) . . . . ? C41 Co4 B10 B7 131.83(9) . . . . ? C44 Co4 B10 B7 110.61(17) . . . . ? C40 Co4 B10 B7 154.31(9) . . . . ? C6 Co4 B10 B7 -129.37(12) . . . . ? B2 Co4 B10 B7 -106.59(9) . . . . ? B3 Co4 B10 B7 -29.43(9) . . . . ? C6 B9 B11 B8 56.59(17) . . . . ? B12 B9 B11 B8 97.56(15) . . . . ? B2 B9 B11 B8 -5.7(2) . . . . ? B5 B9 B11 B8 -39.87(13) . . . . ? C6 B9 B11 B12 -40.97(11) . . . . ? B2 B9 B11 B12 -103.26(15) . . . . ? B5 B9 B11 B12 -137.43(12) . . . . ? C6 B9 B11 B5 96.46(12) . . . . ? B12 B9 B11 B5 137.43(12) . . . . ? B2 B9 B11 B5 34.17(13) . . . . ? C6 B9 B11 B13 -7.75(15) . . . . ? B12 B9 B11 B13 33.22(11) . . . . ? B2 B9 B11 B13 -70.04(16) . . . . ? B5 B9 B11 B13 -104.21(12) . . . . ? B13 B8 B11 B9 -96.50(15) . . . . ? B7 B8 B11 B9 -58.45(17) . . . . ? B3 B8 B11 B9 8.7(2) . . . . ? B5 B8 B11 B9 39.77(13) . . . . ? B13 B8 B11 B12 -32.19(11) . . . . ? B7 B8 B11 B12 5.86(16) . . . . ? B3 B8 B11 B12 73.01(17) . . . . ? B5 B8 B11 B12 104.08(13) . . . . ? B13 B8 B11 B5 -136.26(12) . . . . ? B7 B8 B11 B5 -98.22(12) . . . . ? B3 B8 B11 B5 -31.06(14) . . . . ? B7 B8 B11 B13 38.04(11) . . . . ? B3 B8 B11 B13 105.20(15) . . . . ? B5 B8 B11 B13 136.26(12) . . . . ? C1 B5 B11 B9 -71.31(16) . . . . ? B8 B5 B11 B9 -140.85(13) . . . . ? B3 B5 B11 B9 -116.31(12) . . . . ? B2 B5 B11 B9 -27.30(11) . . . . ? C1 B5 B11 B8 69.55(16) . . . . ? B9 B5 B11 B8 140.85(13) . . . . ? B3 B5 B11 B8 24.54(11) . . . . ? B2 B5 B11 B8 113.55(12) . . . . ? C1 B5 B11 B12 -33.1(2) . . . . ? B9 B5 B11 B12 38.22(11) . . . . ? B8 B5 B11 B12 -102.64(14) . . . . ? B3 B5 B11 B12 -78.10(14) . . . . ? B2 B5 B11 B12 10.92(15) . . . . ? C1 B5 B11 B13 30.2(2) . . . . ? B9 B5 B11 B13 101.51(14) . . . . ? B8 B5 B11 B13 -39.34(11) . . . . ? B3 B5 B11 B13 -14.80(15) . . . . ? B2 B5 B11 B13 74.21(13) . . . . ? B10 C6 B12 B9 140.94(12) . . . . ? B2 C6 B12 B9 26.22(13) . . . . ? Co4 C6 B12 B9 106.80(12) . . . . ? B9 C6 B12 B13 -104.51(13) . . . . ? B10 C6 B12 B13 36.43(12) . . . . ? B2 C6 B12 B13 -78.29(16) . . . . ? Co4 C6 B12 B13 2.30(16) . . . . ? B9 C6 B12 B11 -40.84(11) . . . . ? B10 C6 B12 B11 100.10(12) . . . . ? B2 C6 B12 B11 -14.62(17) . . . . ? Co4 C6 B12 B11 65.96(14) . . . . ? B9 C6 B12 B10 -140.94(12) . . . . ? B2 C6 B12 B10 -114.72(14) . . . . ? Co4 C6 B12 B10 -34.13(11) . . . . ? B11 B9 B12 C6 -132.34(12) . . . . ? B2 B9 B12 C6 -22.95(11) . . . . ? B5 B9 B12 C6 -94.49(12) . . . . ? C6 B9 B12 B13 97.66(13) . . . . ? B11 B9 B12 B13 -34.67(12) . . . . ? B2 B9 B12 B13 74.72(16) . . . . ? B5 B9 B12 B13 3.17(16) . . . . ? C6 B9 B12 B11 132.34(12) . . . . ? B2 B9 B12 B11 109.39(13) . . . . ? B5 B9 B12 B11 37.84(11) . . . . ? C6 B9 B12 B10 33.82(11) . . . . ? B11 B9 B12 B10 -98.52(13) . . . . ? B2 B9 B12 B10 10.87(16) . . . . ? B5 B9 B12 B10 -60.68(15) . . . . ? B9 B11 B12 C6 40.65(11) . . . . ? B8 B11 B12 C6 -69.67(14) . . . . ? B5 B11 B12 C6 -0.07(16) . . . . ? B13 B11 B12 C6 -102.01(12) . . . . ? B8 B11 B12 B9 -110.32(13) . . . . ? B5 B11 B12 B9 -40.72(12) . . . . ? B13 B11 B12 B9 -142.66(12) . . . . ? B9 B11 B12 B13 142.66(12) . . . . ? B8 B11 B12 B13 32.34(11) . . . . ? B5 B11 B12 B13 101.95(13) . . . . ? B9 B11 B12 B10 100.48(12) . . . . ? B8 B11 B12 B10 -9.85(15) . . . . ? B5 B11 B12 B10 59.76(15) . . . . ? B13 B11 B12 B10 -42.19(11) . . . . ? B13 B10 B12 C6 139.09(12) . . . . ? B7 B10 B12 C6 106.47(12) . . . . ? Co4 B10 B12 C6 33.73(11) . . . . ? C6 B10 B12 B9 -34.32(11) . . . . ? B13 B10 B12 B9 104.77(13) . . . . ? B7 B10 B12 B9 72.14(14) . . . . ? Co4 B10 B12 B9 -0.60(16) . . . . ? C6 B10 B12 B13 -139.09(12) . . . . ? B7 B10 B12 B13 -32.62(11) . . . . ? Co4 B10 B12 B13 -105.36(12) . . . . ? C6 B10 B12 B11 -96.35(12) . . . . ? B13 B10 B12 B11 42.74(11) . . . . ? B7 B10 B12 B11 10.11(15) . . . . ? Co4 B10 B12 B11 -62.63(14) . . . . ? B10 B7 B13 B8 -135.19(12) . . . . ? B3 B7 B13 B8 -26.75(12) . . . . ? Co4 B7 B13 B8 -101.78(12) . . . . ? B8 B7 B13 B12 100.70(14) . . . . ? B10 B7 B13 B12 -34.49(12) . . . . ? B3 B7 B13 B12 73.95(16) . . . . ? Co4 B7 B13 B12 -1.08(17) . . . . ? B8 B7 B13 B10 135.19(12) . . . . ? B3 B7 B13 B10 108.43(13) . . . . ? Co4 B7 B13 B10 33.40(11) . . . . ? B8 B7 B13 B11 37.10(11) . . . . ? B10 B7 B13 B11 -98.09(13) . . . . ? B3 B7 B13 B11 10.34(17) . . . . ? Co4 B7 B13 B11 -64.69(14) . . . . ? B11 B8 B13 B7 137.48(13) . . . . ? B3 B8 B13 B7 27.57(12) . . . . ? B5 B8 B13 B7 99.03(12) . . . . ? B11 B8 B13 B12 32.54(12) . . . . ? B7 B8 B13 B12 -104.94(13) . . . . ? B3 B8 B13 B12 -77.37(16) . . . . ? B5 B8 B13 B12 -5.91(16) . . . . ? B11 B8 B13 B10 97.03(13) . . . . ? B7 B8 B13 B10 -40.45(11) . . . . ? B3 B8 B13 B10 -12.88(17) . . . . ? B5 B8 B13 B10 58.58(15) . . . . ? B7 B8 B13 B11 -137.48(13) . . . . ? B3 B8 B13 B11 -109.91(14) . . . . ? B5 B8 B13 B11 -38.45(11) . . . . ? C6 B12 B13 B7 -0.66(17) . . . . ? B9 B12 B13 B7 -63.20(17) . . . . ? B11 B12 B13 B7 -97.11(14) . . . . ? B10 B12 B13 B7 34.70(12) . . . . ? C6 B12 B13 B8 64.32(16) . . . . ? B9 B12 B13 B8 1.78(17) . . . . ? B11 B12 B13 B8 -32.13(12) . . . . ? B10 B12 B13 B8 99.68(13) . . . . ? C6 B12 B13 B10 -35.36(11) . . . . ? B9 B12 B13 B10 -97.90(13) . . . . ? B11 B12 B13 B10 -131.81(12) . . . . ? C6 B12 B13 B11 96.46(13) . . . . ? B9 B12 B13 B11 33.92(12) . . . . ? B10 B12 B13 B11 131.81(12) . . . . ? C6 B10 B13 B7 -108.03(12) . . . . ? B12 B10 B13 B7 -143.07(13) . . . . ? Co4 B10 B13 B7 -34.75(11) . . . . ? C6 B10 B13 B8 -68.08(14) . . . . ? B12 B10 B13 B8 -103.12(13) . . . . ? B7 B10 B13 B8 39.95(11) . . . . ? Co4 B10 B13 B8 5.20(16) . . . . ? C6 B10 B13 B12 35.04(10) . . . . ? B7 B10 B13 B12 143.07(13) . . . . ? Co4 B10 B13 B12 108.32(12) . . . . ? C6 B10 B13 B11 -6.75(14) . . . . ? B12 B10 B13 B11 -41.79(11) . . . . ? B7 B10 B13 B11 101.28(12) . . . . ? Co4 B10 B13 B11 66.53(13) . . . . ? B9 B11 B13 B7 73.07(14) . . . . ? B8 B11 B13 B7 -37.81(12) . . . . ? B12 B11 B13 B7 106.30(13) . . . . ? B5 B11 B13 B7 4.05(16) . . . . ? B9 B11 B13 B8 110.88(13) . . . . ? B12 B11 B13 B8 144.11(12) . . . . ? B5 B11 B13 B8 41.86(11) . . . . ? B9 B11 B13 B12 -33.23(11) . . . . ? B8 B11 B13 B12 -144.11(12) . . . . ? B5 B11 B13 B12 -102.25(13) . . . . ? B9 B11 B13 B10 9.06(15) . . . . ? B8 B11 B13 B10 -101.81(12) . . . . ? B12 B11 B13 B10 42.30(11) . . . . ? B5 B11 B13 B10 -59.96(14) . . . . ? C1 Co4 C40 C48 -46.92(15) . . . . ? C42 Co4 C40 C48 165.19(16) . . . . ? C43 Co4 C40 C48 -149.99(15) . . . . ? C41 Co4 C40 C48 126.13(17) . . . . ? B10 Co4 C40 C48 89.58(15) . . . . ? C44 Co4 C40 C48 -112.81(17) . . . . ? C6 Co4 C40 C48 42.34(15) . . . . ? B7 Co4 C40 C48 165.87(16) . . . . ? B2 Co4 C40 C48 -4.56(14) . . . . ? B3 Co4 C40 C48 -84.46(16) . . . . ? C1 Co4 C40 C44 65.89(10) . . . . ? C42 Co4 C40 C44 -82.00(10) . . . . ? C43 Co4 C40 C44 -37.18(9) . . . . ? C41 Co4 C40 C44 -121.06(13) . . . . ? B10 Co4 C40 C44 -157.61(9) . . . . ? C6 Co4 C40 C44 155.15(9) . . . . ? B7 Co4 C40 C44 -81.33(19) . . . . ? B2 Co4 C40 C44 108.24(9) . . . . ? B3 Co4 C40 C44 28.35(13) . . . . ? C1 Co4 C40 C41 -173.05(9) . . . . ? C42 Co4 C40 C41 39.05(10) . . . . ? C43 Co4 C40 C41 83.88(10) . . . . ? B10 Co4 C40 C41 -36.56(12) . . . . ? C44 Co4 C40 C41 121.06(13) . . . . ? C6 Co4 C40 C41 -83.79(9) . . . . ? B7 Co4 C40 C41 39.7(2) . . . . ? B2 Co4 C40 C41 -130.70(9) . . . . ? B3 Co4 C40 C41 149.41(11) . . . . ? C48 C40 C41 C42 178.55(16) . . . . ? C44 C40 C41 C42 -2.85(17) . . . . ? Co4 C40 C41 C42 -60.37(11) . . . . ? C48 C40 C41 Co4 -121.08(17) . . . . ? C44 C40 C41 Co4 57.52(10) . . . . ? C1 Co4 C41 C42 130.56(13) . . . . ? C43 Co4 C41 C42 38.01(9) . . . . ? B10 Co4 C41 C42 -90.56(10) . . . . ? C44 Co4 C41 C42 81.61(10) . . . . ? C40 Co4 C41 C42 117.41(13) . . . . ? C6 Co4 C41 C42 -136.86(9) . . . . ? B7 Co4 C41 C42 -47.42(11) . . . . ? B2 Co4 C41 C42 179.17(9) . . . . ? B3 Co4 C41 C42 12.8(2) . . . . ? C1 Co4 C41 C40 13.16(16) . . . . ? C42 Co4 C41 C40 -117.41(13) . . . . ? C43 Co4 C41 C40 -79.40(9) . . . . ? B10 Co4 C41 C40 152.03(9) . . . . ? C44 Co4 C41 C40 -35.80(8) . . . . ? C6 Co4 C41 C40 105.73(9) . . . . ? B7 Co4 C41 C40 -164.82(9) . . . . ? B2 Co4 C41 C40 61.77(11) . . . . ? B3 Co4 C41 C40 -104.64(19) . . . . ? C40 C41 C42 C43 4.27(18) . . . . ? Co4 C41 C42 C43 -59.83(11) . . . . ? C40 C41 C42 Co4 64.10(11) . . . . ? C1 Co4 C42 C41 -130.60(13) . . . . ? C43 Co4 C42 C41 -119.19(13) . . . . ? B10 Co4 C42 C41 92.26(10) . . . . ? C44 Co4 C42 C41 -80.47(10) . . . . ? C40 Co4 C42 C41 -38.08(9) . . . . ? C6 Co4 C42 C41 56.87(11) . . . . ? B7 Co4 C42 C41 142.15(9) . . . . ? B2 Co4 C42 C41 -2.3(3) . . . . ? B3 Co4 C42 C41 -175.16(8) . . . . ? C1 Co4 C42 C43 -11.40(17) . . . . ? C41 Co4 C42 C43 119.19(13) . . . . ? B10 Co4 C42 C43 -148.55(10) . . . . ? C44 Co4 C42 C43 38.72(9) . . . . ? C40 Co4 C42 C43 81.11(10) . . . . ? C6 Co4 C42 C43 176.06(8) . . . . ? B7 Co4 C42 C43 -98.66(10) . . . . ? B2 Co4 C42 C43 116.9(2) . . . . ? B3 Co4 C42 C43 -55.97(11) . . . . ? C41 C42 C43 C44 -4.02(18) . . . . ? Co4 C42 C43 C44 -64.39(11) . . . . ? C41 C42 C43 Co4 60.36(11) . . . . ? C1 Co4 C43 C42 174.02(9) . . . . ? C41 Co4 C43 C42 -37.72(10) . . . . ? B10 Co4 C43 C42 40.90(13) . . . . ? C44 Co4 C43 C42 -116.72(14) . . . . ? C40 Co4 C43 C42 -80.74(10) . . . . ? C6 Co4 C43 C42 -14.4(3) . . . . ? B7 Co4 C43 C42 85.39(10) . . . . ? B2 Co4 C43 C42 -152.89(12) . . . . ? B3 Co4 C43 C42 134.17(10) . . . . ? C1 Co4 C43 C44 -69.26(10) . . . . ? C42 Co4 C43 C44 116.72(14) . . . . ? C41 Co4 C43 C44 79.00(10) . . . . ? B10 Co4 C43 C44 157.62(10) . . . . ? C40 Co4 C43 C44 35.98(9) . . . . ? C6 Co4 C43 C44 102.3(3) . . . . ? B7 Co4 C43 C44 -157.89(10) . . . . ? B2 Co4 C43 C44 -36.17(15) . . . . ? B3 Co4 C43 C44 -109.11(10) . . . . ? C48 C40 C44 C45 2.1(2) . . . . ? C41 C40 C44 C45 -176.67(13) . . . . ? Co4 C40 C44 C45 -121.56(14) . . . . ? C48 C40 C44 C43 179.18(13) . . . . ? C41 C40 C44 C43 0.37(16) . . . . ? Co4 C40 C44 C43 55.49(10) . . . . ? C48 C40 C44 Co4 123.70(14) . . . . ? C41 C40 C44 Co4 -55.12(10) . . . . ? C42 C43 C44 C45 178.80(15) . . . . ? Co4 C43 C44 C45 117.69(17) . . . . ? C42 C43 C44 C40 2.23(17) . . . . ? Co4 C43 C44 C40 -58.88(10) . . . . ? C42 C43 C44 Co4 61.11(11) . . . . ? C1 Co4 C44 C45 -7.15(14) . . . . ? C42 Co4 C44 C45 -164.72(15) . . . . ? C43 Co4 C44 C45 -125.20(17) . . . . ? C41 Co4 C44 C45 150.84(15) . . . . ? B10 Co4 C44 C45 173.91(15) . . . . ? C40 Co4 C44 C45 114.29(16) . . . . ? C6 Co4 C44 C45 74.92(16) . . . . ? B7 Co4 C44 C45 -93.80(15) . . . . ? B2 Co4 C44 C45 33.34(15) . . . . ? B3 Co4 C44 C45 -47.74(14) . . . . ? C1 Co4 C44 C40 -121.44(9) . . . . ? C42 Co4 C44 C40 80.99(10) . . . . ? C43 Co4 C44 C40 120.51(13) . . . . ? C41 Co4 C44 C40 36.55(9) . . . . ? B10 Co4 C44 C40 59.6(2) . . . . ? C6 Co4 C44 C40 -39.37(13) . . . . ? B7 Co4 C44 C40 151.91(10) . . . . ? B2 Co4 C44 C40 -80.95(10) . . . . ? B3 Co4 C44 C40 -162.03(9) . . . . ? C1 Co4 C44 C43 118.05(10) . . . . ? C42 Co4 C44 C43 -39.52(10) . . . . ? C41 Co4 C44 C43 -83.96(10) . . . . ? B10 Co4 C44 C43 -60.9(2) . . . . ? C40 Co4 C44 C43 -120.51(13) . . . . ? C6 Co4 C44 C43 -159.88(10) . . . . ? B7 Co4 C44 C43 31.40(13) . . . . ? B2 Co4 C44 C43 158.54(10) . . . . ? B3 Co4 C44 C43 77.46(10) . . . . ? C40 C44 C45 C46 -1.8(2) . . . . ? C43 C44 C45 C46 -177.97(16) . . . . ? Co4 C44 C45 C46 -89.72(17) . . . . ? C44 C45 C46 C47 0.0(2) . . . . ? C45 C46 C47 C48 1.4(2) . . . . ? C46 C47 C48 C40 -1.0(2) . . . . ? C44 C40 C48 C47 -0.7(2) . . . . ? C41 C40 C48 C47 177.72(16) . . . . ? Co4 C40 C48 C47 86.45(17) . . . . ? _diffrn_measured_fraction_theta_max 0.946 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.979 _refine_diff_density_max 0.505 _refine_diff_density_min -0.508 _refine_diff_density_rms 0.095 #===end data_x82690_0m _database_code_depnum_ccdc_archive 'CCDC 766297' #TrackingRef 'indenyl2010.cif' _audit_update_record ; 2009-05-07 # Formatted by publCIF ; _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C13 H23 B10 Co' _chemical_formula_weight 346.34 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 8.0489(6) _cell_length_b 9.0351(8) _cell_length_c 11.9980(9) _cell_angle_alpha 98.473(3) _cell_angle_beta 96.184(3) _cell_angle_gamma 101.756(4) _cell_volume 836.31(12) _cell_formula_units_Z 2 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 9870 _cell_measurement_theta_min 2.34 _cell_measurement_theta_max 32.23 _exptl_crystal_description BLOCK _exptl_crystal_colour red _exptl_crystal_size_max 0.62 _exptl_crystal_size_mid 0.32 _exptl_crystal_size_min 0.14 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.375 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 356 _exptl_absorpt_coefficient_mu 1.014 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.5721 _exptl_absorpt_correction_T_max 0.8711 _exptl_absorpt_process_details 'SADABS (Bruker, 2008)' _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 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 22402 _diffrn_reflns_av_R_equivalents 0.0297 _diffrn_reflns_av_sigmaI/netI 0.0275 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_theta_min 2.34 _diffrn_reflns_theta_max 32.45 _reflns_number_total 5401 _reflns_number_gt 4929 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker APEX2' _computing_cell_refinement 'Bruker SAINT' _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^)+(0.0360P)^2^+0.2397P] 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 5401 _refine_ls_number_parameters 252 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0292 _refine_ls_R_factor_gt 0.0257 _refine_ls_wR_factor_ref 0.0681 _refine_ls_wR_factor_gt 0.0663 _refine_ls_goodness_of_fit_ref 1.041 _refine_ls_restrained_S_all 1.041 _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 0.728220(16) 0.841496(15) 0.680337(11) 0.00832(5) Uani 1 1 d . . . C1 C 0.58643(13) 0.95079(12) 0.78254(9) 0.01073(18) Uani 1 1 d . . . B2 B 0.72019(15) 0.90280(14) 0.86278(10) 0.0122(2) Uani 1 1 d . . . H2 H 0.8108(18) 0.9862(17) 0.9239(12) 0.015 Uiso 1 1 d . . . B3 B 0.45100(14) 0.83846(14) 0.69112(10) 0.0112(2) Uani 1 1 d . . . H3 H 0.3617(18) 0.8831(17) 0.6409(12) 0.013 Uiso 1 1 d . . . B5 B 0.45915(15) 0.81886(14) 0.85268(10) 0.0124(2) Uani 1 1 d . . . H5 H 0.3864(18) 0.8790(17) 0.9043(12) 0.015 Uiso 1 1 d . . . C6 C 0.77509(13) 0.73100(12) 0.83151(9) 0.01123(18) Uani 1 1 d . . . B7 B 0.50240(14) 0.65869(14) 0.63231(10) 0.0112(2) Uani 1 1 d . . . H7 H 0.4604(18) 0.6231(16) 0.5447(12) 0.013 Uiso 1 1 d . . . B8 B 0.35303(15) 0.66142(14) 0.72942(10) 0.0123(2) Uani 1 1 d . . . H8 H 0.2179(18) 0.6268(17) 0.7034(12) 0.015 Uiso 1 1 d . . . B9 B 0.63219(15) 0.73763(14) 0.92475(10) 0.0126(2) Uani 1 1 d . . . H9 H 0.6779(18) 0.7594(17) 1.0144(12) 0.015 Uiso 1 1 d . . . B10 B 0.68852(15) 0.61212(13) 0.70637(10) 0.0112(2) Uani 1 1 d . . . H10 H 0.7659(18) 0.5463(16) 0.6646(12) 0.013 Uiso 1 1 d . . . B11 B 0.43966(15) 0.61752(14) 0.85718(10) 0.0138(2) Uani 1 1 d . . . C11 C 0.58083(14) 1.11900(12) 0.80476(10) 0.0150(2) Uani 1 1 d . . . H11A H 0.5159 1.1382 0.8679 0.022 Uiso 1 1 calc R . . H11B H 0.5250 1.1459 0.7362 0.022 Uiso 1 1 calc R . . H11C H 0.6979 1.1818 0.8245 0.022 Uiso 1 1 calc R . . H11 H 0.356(2) 0.5640(18) 0.9137(14) 0.025(4) Uiso 1 1 d . . . B12 B 0.63961(15) 0.56618(14) 0.84111(10) 0.0134(2) Uani 1 1 d . . . H12 H 0.696(2) 0.4804(18) 0.8758(13) 0.022(4) Uiso 1 1 d . . . B13 B 0.47667(15) 0.52186(14) 0.72281(10) 0.0127(2) Uani 1 1 d . . . H13 H 0.419(2) 0.4013(19) 0.6894(14) 0.024(4) Uiso 1 1 d . . . C40 C 0.97262(13) 0.98417(12) 0.66072(9) 0.01206(19) Uani 1 1 d . . . C41 C 0.94965(13) 0.82425(13) 0.61607(9) 0.0138(2) Uani 1 1 d . . . H41 H 1.0275 0.7568 0.6379 0.017 Uiso 1 1 calc R . . C42 C 0.80596(14) 0.78086(13) 0.52867(9) 0.0146(2) Uani 1 1 d . . . H42 H 0.7669 0.6786 0.4777 0.017 Uiso 1 1 calc R . . C43 C 0.72963(14) 0.90896(13) 0.52497(9) 0.0138(2) Uani 1 1 d . . . H43 H 0.6262 0.9118 0.4718 0.017 Uiso 1 1 calc R . . C44 C 0.83831(13) 1.03868(13) 0.60238(9) 0.01237(19) Uani 1 1 d . . . C45 C 0.83349(14) 1.19584(13) 0.62521(10) 0.0154(2) Uani 1 1 d . . . H45 H 0.7454 1.2334 0.5870 0.019 Uiso 1 1 calc R . . C46 C 0.96000(15) 1.29215(13) 0.70415(10) 0.0176(2) Uani 1 1 d . . . H46 H 0.9609 1.3986 0.7186 0.021 Uiso 1 1 calc R . . C47 C 1.08999(14) 1.23746(14) 0.76507(10) 0.0175(2) Uani 1 1 d . . . H47 H 1.1734 1.3077 0.8206 0.021 Uiso 1 1 calc R . . C48 C 1.09770(13) 1.08632(13) 0.74554(10) 0.0151(2) Uani 1 1 d . . . H48 H 1.1840 1.0505 0.7873 0.018 Uiso 1 1 calc R . . C61 C 0.96115(14) 0.74102(14) 0.88092(9) 0.0155(2) Uani 1 1 d . . . H61A H 0.9684 0.7383 0.9626 0.023 Uiso 1 1 calc R . . H61B H 1.0332 0.8372 0.8691 0.023 Uiso 1 1 calc R . . H61C H 1.0010 0.6540 0.8427 0.023 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 0.00825(7) 0.00840(7) 0.00845(7) 0.00135(5) 0.00182(5) 0.00199(5) C1 0.0117(4) 0.0090(4) 0.0121(4) 0.0013(3) 0.0046(3) 0.0025(3) B2 0.0131(5) 0.0119(5) 0.0111(5) 0.0004(4) 0.0022(4) 0.0023(4) B3 0.0111(5) 0.0112(5) 0.0119(5) 0.0024(4) 0.0020(4) 0.0033(4) B5 0.0122(5) 0.0127(5) 0.0124(5) 0.0020(4) 0.0035(4) 0.0024(4) C6 0.0112(4) 0.0122(5) 0.0103(4) 0.0013(3) 0.0007(3) 0.0035(3) B7 0.0116(5) 0.0100(5) 0.0112(5) 0.0010(4) 0.0005(4) 0.0019(4) B8 0.0102(5) 0.0123(5) 0.0141(5) 0.0030(4) 0.0020(4) 0.0015(4) B9 0.0144(5) 0.0138(5) 0.0101(5) 0.0028(4) 0.0021(4) 0.0034(4) B10 0.0122(5) 0.0099(5) 0.0114(5) 0.0015(4) 0.0013(4) 0.0030(4) B11 0.0148(5) 0.0129(5) 0.0138(5) 0.0039(4) 0.0033(4) 0.0014(4) C11 0.0173(5) 0.0106(5) 0.0178(5) 0.0007(4) 0.0051(4) 0.0048(4) B12 0.0153(5) 0.0125(5) 0.0129(5) 0.0039(4) 0.0013(4) 0.0031(4) B13 0.0137(5) 0.0103(5) 0.0134(5) 0.0024(4) 0.0021(4) 0.0010(4) C40 0.0098(4) 0.0138(5) 0.0135(4) 0.0039(4) 0.0039(3) 0.0024(3) C41 0.0117(4) 0.0145(5) 0.0168(5) 0.0032(4) 0.0073(4) 0.0034(4) C42 0.0168(5) 0.0154(5) 0.0113(4) 0.0011(4) 0.0065(4) 0.0018(4) C43 0.0145(4) 0.0161(5) 0.0104(4) 0.0041(4) 0.0022(4) 0.0011(4) C44 0.0115(4) 0.0138(5) 0.0126(4) 0.0052(4) 0.0034(3) 0.0017(3) C45 0.0148(5) 0.0141(5) 0.0193(5) 0.0075(4) 0.0044(4) 0.0032(4) C46 0.0189(5) 0.0119(5) 0.0224(5) 0.0046(4) 0.0062(4) 0.0016(4) C47 0.0154(5) 0.0165(5) 0.0184(5) 0.0028(4) 0.0021(4) -0.0014(4) C48 0.0104(4) 0.0170(5) 0.0173(5) 0.0050(4) 0.0016(4) 0.0004(4) C61 0.0122(4) 0.0196(5) 0.0145(5) 0.0020(4) -0.0013(4) 0.0058(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 Co4 C42 2.0234(10) . ? Co4 C41 2.0418(10) . ? Co4 C43 2.0452(11) . ? Co4 C1 2.0458(10) . ? Co4 B10 2.1064(12) . ? Co4 B7 2.1528(12) . ? Co4 C40 2.1777(10) . ? Co4 B2 2.1886(12) . ? Co4 C44 2.2046(11) . ? Co4 C6 2.2290(11) . ? Co4 B3 2.2438(12) . ? C1 C11 1.5146(15) . ? C1 B2 1.5375(16) . ? C1 B3 1.5443(15) . ? C1 B5 1.7782(16) . ? B2 C6 1.6996(16) . ? B2 B9 1.8142(17) . ? B2 B5 2.0671(16) . ? B2 H2 1.066(15) . ? B3 B8 1.7811(17) . ? B3 B7 1.8183(17) . ? B3 B5 1.9676(17) . ? B3 H3 1.067(14) . ? B5 B11 1.8032(18) . ? B5 B8 1.8850(17) . ? B5 B9 1.8895(17) . ? B5 H5 1.063(14) . ? C6 C61 1.5297(15) . ? C6 B12 1.6840(16) . ? C6 B9 1.6922(16) . ? C6 B10 1.6995(16) . ? B7 B13 1.7578(17) . ? B7 B8 1.7632(16) . ? B7 B10 1.8141(16) . ? B7 H7 1.050(14) . ? B8 B11 1.7478(17) . ? B8 B13 1.7566(18) . ? B8 H8 1.066(14) . ? B9 B12 1.7328(18) . ? B9 B11 1.7382(17) . ? B9 H9 1.074(14) . ? B10 B13 1.7790(17) . ? B10 B12 1.7913(17) . ? B10 H10 1.060(14) . ? B11 B12 1.7852(17) . ? B11 B13 1.7979(18) . ? B11 H11 1.098(16) . ? C11 H11A 0.9800 . ? C11 H11B 0.9800 . ? C11 H11C 0.9800 . ? B12 B13 1.7642(17) . ? B12 H12 1.086(16) . ? B13 H13 1.090(16) . ? C40 C48 1.4229(15) . ? C40 C41 1.4320(15) . ? C40 C44 1.4342(15) . ? C41 C42 1.4226(15) . ? C41 H41 1.0000 . ? C42 C43 1.4205(16) . ? C42 H42 1.0000 . ? C43 C44 1.4450(15) . ? C43 H43 1.0000 . ? C44 C45 1.4152(16) . ? C45 C46 1.3709(16) . ? C45 H45 0.9500 . ? C46 C47 1.4232(17) . ? C46 H46 0.9500 . ? C47 C48 1.3663(17) . ? C47 H47 0.9500 . ? C48 H48 0.9500 . ? C61 H61A 0.9800 . ? C61 H61B 0.9800 . ? C61 H61C 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 40.96(4) . . ? C42 Co4 C43 40.87(5) . . ? C41 Co4 C43 68.55(4) . . ? C42 Co4 C1 152.82(5) . . ? C41 Co4 C1 152.89(4) . . ? C43 Co4 C1 112.88(4) . . ? C42 Co4 B10 90.25(5) . . ? C41 Co4 B10 90.80(4) . . ? C43 Co4 B10 124.92(5) . . ? C1 Co4 B10 107.65(4) . . ? C42 Co4 B7 89.78(4) . . ? C41 Co4 B7 120.59(5) . . ? C43 Co4 B7 96.39(4) . . ? C1 Co4 B7 86.49(4) . . ? B10 Co4 B7 50.40(5) . . ? C42 Co4 C40 66.79(4) . . ? C41 Co4 C40 39.51(4) . . ? C43 Co4 C40 66.59(4) . . ? C1 Co4 C40 114.45(4) . . ? B10 Co4 C40 125.51(4) . . ? B7 Co4 C40 156.57(4) . . ? C42 Co4 B2 163.22(5) . . ? C41 Co4 B2 122.56(5) . . ? C43 Co4 B2 148.02(5) . . ? C1 Co4 B2 42.41(4) . . ? B10 Co4 B2 86.45(5) . . ? B7 Co4 B2 100.65(4) . . ? C40 Co4 B2 102.05(4) . . ? C42 Co4 C44 66.33(4) . . ? C41 Co4 C44 65.90(4) . . ? C43 Co4 C44 39.53(4) . . ? C1 Co4 C44 97.40(4) . . ? B10 Co4 C44 154.95(4) . . ? B7 Co4 C44 133.40(4) . . ? C40 Co4 C44 38.20(4) . . ? B2 Co4 C44 113.29(4) . . ? C42 Co4 C6 123.93(4) . . ? C41 Co4 C6 97.38(4) . . ? C43 Co4 C6 164.52(4) . . ? C1 Co4 C6 82.57(4) . . ? B10 Co4 C6 46.05(4) . . ? B7 Co4 C6 85.09(4) . . ? C40 Co4 C6 107.06(4) . . ? B2 Co4 C6 45.24(4) . . ? C44 Co4 C6 141.51(4) . . ? C42 Co4 B3 120.51(4) . . ? C41 Co4 B3 161.45(5) . . ? C43 Co4 B3 95.92(4) . . ? C1 Co4 B3 41.88(4) . . ? B10 Co4 B3 90.16(4) . . ? B7 Co4 B3 48.81(4) . . ? C40 Co4 B3 144.29(4) . . ? B2 Co4 B3 75.99(4) . . ? C44 Co4 B3 108.96(4) . . ? C6 Co4 B3 96.60(4) . . ? C11 C1 B2 115.79(9) . . ? C11 C1 B3 119.34(9) . . ? B2 C1 B3 124.62(9) . . ? C11 C1 B5 119.91(8) . . ? B2 C1 B5 76.75(7) . . ? B3 C1 B5 72.24(7) . . ? C11 C1 Co4 129.40(7) . . ? B2 C1 Co4 73.76(6) . . ? B3 C1 Co4 75.94(6) . . ? B5 C1 Co4 110.68(6) . . ? C1 B2 C6 121.39(9) . . ? C1 B2 B9 113.48(9) . . ? C6 B2 B9 57.47(7) . . ? C1 B2 B5 56.86(6) . . ? C6 B2 B5 97.37(7) . . ? B9 B2 B5 57.83(6) . . ? C1 B2 Co4 63.83(5) . . ? C6 B2 Co4 68.64(5) . . ? B9 B2 Co4 112.20(7) . . ? B5 B2 Co4 95.41(6) . . ? C1 B2 H2 120.9(8) . . ? C6 B2 H2 114.7(8) . . ? B9 B2 H2 110.9(8) . . ? B5 B2 H2 132.4(8) . . ? Co4 B2 H2 127.9(8) . . ? C1 B3 B8 116.60(9) . . ? C1 B3 B7 117.45(9) . . ? B8 B3 B7 58.65(7) . . ? C1 B3 B5 59.39(6) . . ? B8 B3 B5 60.13(6) . . ? B7 B3 B5 100.50(8) . . ? C1 B3 Co4 62.18(5) . . ? B8 B3 Co4 108.76(7) . . ? B7 B3 Co4 62.98(5) . . ? B5 B3 Co4 96.57(6) . . ? C1 B3 H3 118.9(8) . . ? B8 B3 H3 111.9(8) . . ? B7 B3 H3 118.6(8) . . ? B5 B3 H3 128.1(8) . . ? Co4 B3 H3 130.3(8) . . ? C1 B5 B11 133.62(9) . . ? C1 B5 B8 101.23(7) . . ? B11 B5 B8 56.52(6) . . ? C1 B5 B9 99.82(7) . . ? B11 B5 B9 56.10(7) . . ? B8 B5 B9 103.40(8) . . ? C1 B5 B3 48.37(6) . . ? B11 B5 B3 106.18(8) . . ? B8 B5 B3 55.02(6) . . ? B9 B5 B3 120.60(8) . . ? C1 B5 B2 46.38(6) . . ? B11 B5 B2 103.71(8) . . ? B8 B5 B2 117.10(8) . . ? B9 B5 B2 54.36(6) . . ? B3 B5 B2 85.08(6) . . ? C1 B5 H5 108.8(8) . . ? B11 B5 H5 117.5(8) . . ? B8 B5 H5 121.7(8) . . ? B9 B5 H5 118.6(8) . . ? B3 B5 H5 119.1(8) . . ? B2 B5 H5 119.9(8) . . ? C61 C6 B12 113.95(9) . . ? C61 C6 B9 117.07(8) . . ? B12 C6 B9 61.76(7) . . ? C61 C6 B10 119.74(9) . . ? B12 C6 B10 63.93(7) . . ? B9 C6 B10 112.43(8) . . ? C61 C6 B2 111.13(8) . . ? B12 C6 B2 120.90(8) . . ? B9 C6 B2 64.67(7) . . ? B10 C6 B2 119.89(8) . . ? C61 C6 Co4 117.87(7) . . ? B12 C6 Co4 118.65(7) . . ? B9 C6 Co4 115.51(7) . . ? B10 C6 Co4 63.17(5) . . ? B2 C6 Co4 66.12(5) . . ? B13 B7 B8 59.85(7) . . ? B13 B7 B10 59.72(7) . . ? B8 B7 B10 106.17(8) . . ? B13 B7 B3 113.20(8) . . ? B8 B7 B3 59.62(7) . . ? B10 B7 B3 116.09(8) . . ? B13 B7 Co4 115.42(7) . . ? B8 B7 Co4 113.56(7) . . ? B10 B7 Co4 63.47(5) . . ? B3 B7 Co4 68.21(5) . . ? B13 B7 H7 119.1(8) . . ? B8 B7 H7 120.4(8) . . ? B10 B7 H7 123.7(8) . . ? B3 B7 H7 114.0(8) . . ? Co4 B7 H7 116.5(8) . . ? B11 B8 B13 61.73(7) . . ? B11 B8 B7 109.14(8) . . ? B13 B8 B7 59.92(7) . . ? B11 B8 B3 117.47(8) . . ? B13 B8 B3 115.12(8) . . ? B7 B8 B3 61.73(7) . . ? B11 B8 B5 59.37(7) . . ? B13 B8 B5 107.39(8) . . ? B7 B8 B5 105.89(8) . . ? B3 B8 B5 64.85(7) . . ? B11 B8 H8 118.9(8) . . ? B13 B8 H8 119.3(8) . . ? B7 B8 H8 122.7(8) . . ? B3 B8 H8 114.4(8) . . ? B5 B8 H8 124.2(8) . . ? C6 B9 B12 58.89(7) . . ? C6 B9 B11 106.75(8) . . ? B12 B9 B11 61.91(7) . . ? C6 B9 B2 57.86(6) . . ? B12 B9 B2 112.15(8) . . ? B11 B9 B2 118.18(9) . . ? C6 B9 B5 104.77(8) . . ? B12 B9 B5 108.42(8) . . ? B11 B9 B5 59.44(7) . . ? B2 B9 B5 67.82(7) . . ? C6 B9 H9 119.0(8) . . ? B12 B9 H9 120.4(8) . . ? B11 B9 H9 126.3(8) . . ? B2 B9 H9 109.6(8) . . ? B5 B9 H9 126.0(8) . . ? C6 B10 B13 106.70(8) . . ? C6 B10 B12 57.61(6) . . ? B13 B10 B12 59.22(7) . . ? C6 B10 B7 114.97(8) . . ? B13 B10 B7 58.57(6) . . ? B12 B10 B7 108.77(8) . . ? C6 B10 Co4 70.78(6) . . ? B13 B10 Co4 116.73(7) . . ? B12 B10 Co4 119.87(7) . . ? B7 B10 Co4 66.12(5) . . ? C6 B10 H10 118.6(8) . . ? B13 B10 H10 119.4(8) . . ? B12 B10 H10 115.7(8) . . ? B7 B10 H10 122.8(8) . . ? Co4 B10 H10 114.8(8) . . ? B9 B11 B8 116.37(9) . . ? B9 B11 B12 58.90(7) . . ? B8 B11 B12 109.64(8) . . ? B9 B11 B13 108.13(8) . . ? B8 B11 B13 59.37(7) . . ? B12 B11 B13 58.99(7) . . ? B9 B11 B5 64.46(7) . . ? B8 B11 B5 64.10(7) . . ? B12 B11 B5 110.02(8) . . ? B13 B11 B5 109.22(8) . . ? B9 B11 H11 115.4(8) . . ? B8 B11 H11 120.9(8) . . ? B12 B11 H11 120.3(8) . . ? B13 B11 H11 124.9(9) . . ? B5 B11 H11 118.9(9) . . ? 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 . . ? C6 B12 B9 59.35(7) . . ? C6 B12 B13 108.06(8) . . ? B9 B12 B13 109.92(9) . . ? C6 B12 B11 105.00(8) . . ? B9 B12 B11 59.19(7) . . ? B13 B12 B11 60.86(7) . . ? C6 B12 B10 58.45(6) . . ? B9 B12 B10 106.23(8) . . ? B13 B12 B10 60.04(7) . . ? B11 B12 B10 105.30(8) . . ? C6 B12 H12 116.6(8) . . ? B9 B12 H12 121.7(8) . . ? B13 B12 H12 123.5(8) . . ? B11 B12 H12 130.3(9) . . ? B10 B12 H12 118.9(8) . . ? B8 B13 B7 60.23(7) . . ? B8 B13 B12 110.21(9) . . ? B7 B13 B12 112.65(8) . . ? B8 B13 B10 108.00(8) . . ? B7 B13 B10 61.71(7) . . ? B12 B13 B10 60.74(7) . . ? B8 B13 B11 58.89(7) . . ? B7 B13 B11 107.14(8) . . ? B12 B13 B11 60.15(7) . . ? B10 B13 B11 105.28(8) . . ? B8 B13 H13 121.3(9) . . ? B7 B13 H13 121.1(9) . . ? B12 B13 H13 118.2(9) . . ? B10 B13 H13 123.3(9) . . ? B11 B13 H13 122.6(9) . . ? C48 C40 C41 132.09(10) . . ? C48 C40 C44 120.25(10) . . ? C41 C40 C44 107.66(9) . . ? C48 C40 Co4 128.88(8) . . ? C41 C40 Co4 65.12(6) . . ? C44 C40 Co4 71.92(6) . . ? C42 C41 C40 108.46(10) . . ? C42 C41 Co4 68.82(6) . . ? C40 C41 Co4 75.37(6) . . ? C42 C41 H41 125.7 . . ? C40 C41 H41 125.7 . . ? Co4 C41 H41 125.7 . . ? C43 C42 C41 108.12(10) . . ? C43 C42 Co4 70.39(6) . . ? C41 C42 Co4 70.21(6) . . ? C43 C42 H42 125.9 . . ? C41 C42 H42 125.9 . . ? Co4 C42 H42 125.9 . . ? C42 C43 C44 107.97(9) . . ? C42 C43 Co4 68.74(6) . . ? C44 C43 Co4 76.19(6) . . ? C42 C43 H43 125.8 . . ? C44 C43 H43 125.8 . . ? Co4 C43 H43 125.8 . . ? C45 C44 C40 120.23(10) . . ? C45 C44 C43 132.34(10) . . ? C40 C44 C43 107.42(10) . . ? C45 C44 Co4 132.07(8) . . ? C40 C44 Co4 69.88(6) . . ? C43 C44 Co4 64.28(6) . . ? C46 C45 C44 117.92(10) . . ? C46 C45 H45 121.0 . . ? C44 C45 H45 121.0 . . ? C45 C46 C47 121.97(11) . . ? C45 C46 H46 119.0 . . ? C47 C46 H46 119.0 . . ? C48 C47 C46 121.54(10) . . ? C48 C47 H47 119.2 . . ? C46 C47 H47 119.2 . . ? C47 C48 C40 118.00(10) . . ? C47 C48 H48 121.0 . . ? C40 C48 H48 121.0 . . ? 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 . . ? 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 C42 Co4 C1 C11 -57.06(14) . . . . ? C41 Co4 C1 C11 43.10(15) . . . . ? C43 Co4 C1 C11 -44.24(11) . . . . ? B10 Co4 C1 C11 173.91(9) . . . . ? B7 Co4 C1 C11 -139.70(10) . . . . ? C40 Co4 C1 C11 29.39(11) . . . . ? B2 Co4 C1 C11 110.32(12) . . . . ? C44 Co4 C1 C11 -6.37(10) . . . . ? C6 Co4 C1 C11 134.80(10) . . . . ? B3 Co4 C1 C11 -116.61(12) . . . . ? C42 Co4 C1 B2 -167.37(9) . . . . ? C41 Co4 C1 B2 -67.22(11) . . . . ? C43 Co4 C1 B2 -154.56(6) . . . . ? B10 Co4 C1 B2 63.59(7) . . . . ? B7 Co4 C1 B2 109.99(7) . . . . ? C40 Co4 C1 B2 -80.93(7) . . . . ? C44 Co4 C1 B2 -116.69(6) . . . . ? C6 Co4 C1 B2 24.48(6) . . . . ? B3 Co4 C1 B2 133.08(9) . . . . ? C42 Co4 C1 B3 59.55(11) . . . . ? C41 Co4 C1 B3 159.70(9) . . . . ? C43 Co4 C1 B3 72.36(7) . . . . ? B10 Co4 C1 B3 -69.49(7) . . . . ? B7 Co4 C1 B3 -23.09(6) . . . . ? C40 Co4 C1 B3 145.99(6) . . . . ? B2 Co4 C1 B3 -133.08(9) . . . . ? C44 Co4 C1 B3 110.23(6) . . . . ? C6 Co4 C1 B3 -108.59(6) . . . . ? C42 Co4 C1 B5 124.03(9) . . . . ? C41 Co4 C1 B5 -135.81(9) . . . . ? C43 Co4 C1 B5 136.85(6) . . . . ? B10 Co4 C1 B5 -5.00(8) . . . . ? B7 Co4 C1 B5 41.40(7) . . . . ? C40 Co4 C1 B5 -149.52(6) . . . . ? B2 Co4 C1 B5 -68.59(8) . . . . ? C44 Co4 C1 B5 174.72(6) . . . . ? C6 Co4 C1 B5 -44.11(7) . . . . ? B3 Co4 C1 B5 64.49(7) . . . . ? C11 C1 B2 C6 -165.56(9) . . . . ? B3 C1 B2 C6 20.27(15) . . . . ? B5 C1 B2 C6 77.36(10) . . . . ? Co4 C1 B2 C6 -39.15(8) . . . . ? C11 C1 B2 B9 129.39(9) . . . . ? B3 C1 B2 B9 -44.78(13) . . . . ? B5 C1 B2 B9 12.31(8) . . . . ? Co4 C1 B2 B9 -104.20(8) . . . . ? C11 C1 B2 B5 117.08(10) . . . . ? B3 C1 B2 B5 -57.09(10) . . . . ? Co4 C1 B2 B5 -116.51(6) . . . . ? C11 C1 B2 Co4 -126.41(9) . . . . ? B3 C1 B2 Co4 59.43(9) . . . . ? B5 C1 B2 Co4 116.51(6) . . . . ? C42 Co4 B2 C1 159.77(14) . . . . ? C41 Co4 B2 C1 150.10(6) . . . . ? C43 Co4 B2 C1 48.35(10) . . . . ? B10 Co4 B2 C1 -121.23(6) . . . . ? B7 Co4 B2 C1 -72.64(7) . . . . ? C40 Co4 B2 C1 113.19(6) . . . . ? C44 Co4 B2 C1 74.72(7) . . . . ? C6 Co4 B2 C1 -144.64(8) . . . . ? B3 Co4 B2 C1 -30.17(6) . . . . ? C42 Co4 B2 C6 -55.59(17) . . . . ? C41 Co4 B2 C6 -65.27(7) . . . . ? C43 Co4 B2 C6 -167.01(7) . . . . ? C1 Co4 B2 C6 144.64(8) . . . . ? B10 Co4 B2 C6 23.41(6) . . . . ? B7 Co4 B2 C6 72.00(6) . . . . ? C40 Co4 B2 C6 -102.17(6) . . . . ? C44 Co4 B2 C6 -140.64(5) . . . . ? B3 Co4 B2 C6 114.47(6) . . . . ? C42 Co4 B2 B9 -94.03(16) . . . . ? C41 Co4 B2 B9 -103.70(8) . . . . ? C43 Co4 B2 B9 154.56(7) . . . . ? C1 Co4 B2 B9 106.20(9) . . . . ? B10 Co4 B2 B9 -15.03(7) . . . . ? B7 Co4 B2 B9 33.56(8) . . . . ? C40 Co4 B2 B9 -140.61(7) . . . . ? C44 Co4 B2 B9 -179.07(6) . . . . ? C6 Co4 B2 B9 -38.43(7) . . . . ? B3 Co4 B2 B9 76.03(7) . . . . ? C42 Co4 B2 B5 -151.41(14) . . . . ? C41 Co4 B2 B5 -161.08(6) . . . . ? C43 Co4 B2 B5 97.17(9) . . . . ? C1 Co4 B2 B5 48.82(6) . . . . ? B10 Co4 B2 B5 -72.41(6) . . . . ? B7 Co4 B2 B5 -23.82(7) . . . . ? C40 Co4 B2 B5 162.01(6) . . . . ? C44 Co4 B2 B5 123.54(6) . . . . ? C6 Co4 B2 B5 -95.82(7) . . . . ? B3 Co4 B2 B5 18.65(6) . . . . ? C11 C1 B3 B8 -134.24(10) . . . . ? B2 C1 B3 B8 39.73(14) . . . . ? B5 C1 B3 B8 -19.37(9) . . . . ? Co4 C1 B3 B8 98.18(8) . . . . ? C11 C1 B3 B7 159.06(9) . . . . ? B2 C1 B3 B7 -26.97(14) . . . . ? B5 C1 B3 B7 -86.07(9) . . . . ? Co4 C1 B3 B7 31.48(8) . . . . ? C11 C1 B3 B5 -114.87(10) . . . . ? B2 C1 B3 B5 59.10(10) . . . . ? Co4 C1 B3 B5 117.55(6) . . . . ? C11 C1 B3 Co4 127.58(9) . . . . ? B2 C1 B3 Co4 -58.45(9) . . . . ? B5 C1 B3 Co4 -117.55(6) . . . . ? C42 Co4 B3 C1 -152.80(6) . . . . ? C41 Co4 B3 C1 -150.20(13) . . . . ? C43 Co4 B3 C1 -118.03(6) . . . . ? B10 Co4 B3 C1 116.81(6) . . . . ? B7 Co4 B3 C1 148.65(8) . . . . ? C40 Co4 B3 C1 -60.72(9) . . . . ? B2 Co4 B3 C1 30.51(6) . . . . ? C44 Co4 B3 C1 -79.68(6) . . . . ? C6 Co4 B3 C1 71.11(6) . . . . ? C42 Co4 B3 B8 96.37(8) . . . . ? C41 Co4 B3 B8 98.98(14) . . . . ? C43 Co4 B3 B8 131.14(7) . . . . ? C1 Co4 B3 B8 -110.83(9) . . . . ? B10 Co4 B3 B8 5.99(7) . . . . ? B7 Co4 B3 B8 37.83(7) . . . . ? C40 Co4 B3 B8 -171.55(6) . . . . ? B2 Co4 B3 B8 -80.31(7) . . . . ? C44 Co4 B3 B8 169.49(6) . . . . ? C6 Co4 B3 B8 -39.72(7) . . . . ? C42 Co4 B3 B7 58.54(7) . . . . ? C41 Co4 B3 B7 61.15(15) . . . . ? C43 Co4 B3 B7 93.32(6) . . . . ? C1 Co4 B3 B7 -148.65(8) . . . . ? B10 Co4 B3 B7 -31.84(6) . . . . ? C40 Co4 B3 B7 150.62(7) . . . . ? B2 Co4 B3 B7 -118.14(6) . . . . ? C44 Co4 B3 B7 131.66(6) . . . . ? C6 Co4 B3 B7 -77.55(6) . . . . ? C42 Co4 B3 B5 157.01(6) . . . . ? C41 Co4 B3 B5 159.62(12) . . . . ? C43 Co4 B3 B5 -168.22(6) . . . . ? C1 Co4 B3 B5 -50.19(6) . . . . ? B10 Co4 B3 B5 66.63(6) . . . . ? B7 Co4 B3 B5 98.47(7) . . . . ? C40 Co4 B3 B5 -110.91(8) . . . . ? B2 Co4 B3 B5 -19.67(6) . . . . ? C44 Co4 B3 B5 -129.87(6) . . . . ? C6 Co4 B3 B5 20.92(6) . . . . ? C11 C1 B5 B11 -175.24(10) . . . . ? B2 C1 B5 B11 -62.89(12) . . . . ? B3 C1 B5 B11 70.61(12) . . . . ? Co4 C1 B5 B11 3.79(14) . . . . ? C11 C1 B5 B8 130.75(9) . . . . ? B2 C1 B5 B8 -116.90(8) . . . . ? B3 C1 B5 B8 16.60(8) . . . . ? Co4 C1 B5 B8 -50.22(8) . . . . ? C11 C1 B5 B9 -123.33(9) . . . . ? B2 C1 B5 B9 -10.98(8) . . . . ? B3 C1 B5 B9 122.51(8) . . . . ? Co4 C1 B5 B9 55.69(8) . . . . ? C11 C1 B5 B3 114.16(11) . . . . ? B2 C1 B5 B3 -133.50(9) . . . . ? Co4 C1 B5 B3 -66.82(7) . . . . ? C11 C1 B5 B2 -112.35(11) . . . . ? B3 C1 B5 B2 133.50(9) . . . . ? Co4 C1 B5 B2 66.68(7) . . . . ? B8 B3 B5 C1 160.00(9) . . . . ? B7 B3 B5 C1 115.78(9) . . . . ? Co4 B3 B5 C1 52.12(6) . . . . ? C1 B3 B5 B11 -134.68(9) . . . . ? B8 B3 B5 B11 25.32(8) . . . . ? B7 B3 B5 B11 -18.90(9) . . . . ? Co4 B3 B5 B11 -82.56(7) . . . . ? C1 B3 B5 B8 -160.00(9) . . . . ? B7 B3 B5 B8 -44.22(7) . . . . ? Co4 B3 B5 B8 -107.88(7) . . . . ? C1 B3 B5 B9 -74.89(10) . . . . ? B8 B3 B5 B9 85.12(10) . . . . ? B7 B3 B5 B9 40.90(11) . . . . ? Co4 B3 B5 B9 -22.76(10) . . . . ? C1 B3 B5 B2 -31.81(6) . . . . ? B8 B3 B5 B2 128.19(8) . . . . ? B7 B3 B5 B2 83.97(7) . . . . ? Co4 B3 B5 B2 20.31(6) . . . . ? C6 B2 B5 C1 -122.87(9) . . . . ? B9 B2 B5 C1 -166.64(9) . . . . ? Co4 B2 B5 C1 -53.77(6) . . . . ? C1 B2 B5 B11 138.45(9) . . . . ? C6 B2 B5 B11 15.57(9) . . . . ? B9 B2 B5 B11 -28.20(7) . . . . ? Co4 B2 B5 B11 84.68(7) . . . . ? C1 B2 B5 B8 79.31(9) . . . . ? C6 B2 B5 B8 -43.56(10) . . . . ? B9 B2 B5 B8 -87.33(9) . . . . ? Co4 B2 B5 B8 25.54(9) . . . . ? C1 B2 B5 B9 166.64(9) . . . . ? C6 B2 B5 B9 43.77(7) . . . . ? Co4 B2 B5 B9 112.87(7) . . . . ? C1 B2 B5 B3 32.97(7) . . . . ? C6 B2 B5 B3 -89.90(7) . . . . ? B9 B2 B5 B3 -133.67(8) . . . . ? Co4 B2 B5 B3 -20.80(6) . . . . ? C1 B2 C6 C61 149.63(10) . . . . ? B9 B2 C6 C61 -110.91(9) . . . . ? B5 B2 C6 C61 -154.90(8) . . . . ? Co4 B2 C6 C61 112.15(8) . . . . ? C1 B2 C6 B12 -72.78(13) . . . . ? B9 B2 C6 B12 26.69(9) . . . . ? B5 B2 C6 B12 -17.30(11) . . . . ? Co4 B2 C6 B12 -110.25(9) . . . . ? C1 B2 C6 B9 -99.47(10) . . . . ? B5 B2 C6 B9 -43.99(7) . . . . ? Co4 B2 C6 B9 -136.94(6) . . . . ? C1 B2 C6 B10 2.94(14) . . . . ? B9 B2 C6 B10 102.41(10) . . . . ? B5 B2 C6 B10 58.42(10) . . . . ? Co4 B2 C6 B10 -34.53(8) . . . . ? C1 B2 C6 Co4 37.48(8) . . . . ? B9 B2 C6 Co4 136.94(6) . . . . ? B5 B2 C6 Co4 92.95(6) . . . . ? C42 Co4 C6 C61 61.08(9) . . . . ? C41 Co4 C6 C61 27.24(8) . . . . ? C43 Co4 C6 C61 51.28(18) . . . . ? C1 Co4 C6 C61 -125.41(8) . . . . ? B10 Co4 C6 C61 111.19(10) . . . . ? B7 Co4 C6 C61 147.50(8) . . . . ? C40 Co4 C6 C61 -12.04(9) . . . . ? B2 Co4 C6 C61 -102.23(9) . . . . ? C44 Co4 C6 C61 -32.85(11) . . . . ? B3 Co4 C6 C61 -164.98(8) . . . . ? C42 Co4 C6 B12 -83.22(9) . . . . ? C41 Co4 C6 B12 -117.06(8) . . . . ? C43 Co4 C6 B12 -93.02(16) . . . . ? C1 Co4 C6 B12 90.28(8) . . . . ? B10 Co4 C6 B12 -33.12(7) . . . . ? B7 Co4 C6 B12 3.20(8) . . . . ? C40 Co4 C6 B12 -156.35(7) . . . . ? B2 Co4 C6 B12 113.46(9) . . . . ? C44 Co4 C6 B12 -177.16(7) . . . . ? B3 Co4 C6 B12 50.71(8) . . . . ? C42 Co4 C6 B9 -153.55(7) . . . . ? C41 Co4 C6 B9 172.61(7) . . . . ? C43 Co4 C6 B9 -163.35(13) . . . . ? C1 Co4 C6 B9 19.96(7) . . . . ? B10 Co4 C6 B9 -103.44(9) . . . . ? B7 Co4 C6 B9 -67.13(8) . . . . ? C40 Co4 C6 B9 133.32(7) . . . . ? B2 Co4 C6 B9 43.14(7) . . . . ? C44 Co4 C6 B9 112.52(8) . . . . ? B3 Co4 C6 B9 -19.61(8) . . . . ? C42 Co4 C6 B10 -50.11(7) . . . . ? C41 Co4 C6 B10 -83.95(6) . . . . ? C43 Co4 C6 B10 -59.91(16) . . . . ? C1 Co4 C6 B10 123.40(6) . . . . ? B7 Co4 C6 B10 36.31(6) . . . . ? C40 Co4 C6 B10 -123.23(6) . . . . ? B2 Co4 C6 B10 146.58(8) . . . . ? C44 Co4 C6 B10 -144.04(7) . . . . ? B3 Co4 C6 B10 83.83(6) . . . . ? C42 Co4 C6 B2 163.31(6) . . . . ? C41 Co4 C6 B2 129.47(6) . . . . ? C43 Co4 C6 B2 153.51(14) . . . . ? C1 Co4 C6 B2 -23.18(6) . . . . ? B10 Co4 C6 B2 -146.58(8) . . . . ? B7 Co4 C6 B2 -110.27(6) . . . . ? C40 Co4 C6 B2 90.19(6) . . . . ? C44 Co4 C6 B2 69.38(8) . . . . ? B3 Co4 C6 B2 -62.75(6) . . . . ? C1 B3 B7 B13 78.14(11) . . . . ? B8 B3 B7 B13 -27.79(8) . . . . ? B5 B3 B7 B13 17.29(10) . . . . ? Co4 B3 B7 B13 109.36(8) . . . . ? C1 B3 B7 B8 105.93(10) . . . . ? B5 B3 B7 B8 45.09(7) . . . . ? Co4 B3 B7 B8 137.16(7) . . . . ? C1 B3 B7 B10 11.78(13) . . . . ? B8 B3 B7 B10 -94.15(9) . . . . ? B5 B3 B7 B10 -49.07(10) . . . . ? Co4 B3 B7 B10 43.01(7) . . . . ? C1 B3 B7 Co4 -31.23(8) . . . . ? B8 B3 B7 Co4 -137.16(7) . . . . ? B5 B3 B7 Co4 -92.07(6) . . . . ? C42 Co4 B7 B13 121.05(8) . . . . ? C41 Co4 B7 B13 92.64(8) . . . . ? C43 Co4 B7 B13 161.46(8) . . . . ? C1 Co4 B7 B13 -85.88(8) . . . . ? B10 Co4 B7 B13 30.55(7) . . . . ? C40 Co4 B7 B13 119.81(11) . . . . ? B2 Co4 B7 B13 -45.72(8) . . . . ? C44 Co4 B7 B13 177.26(7) . . . . ? C6 Co4 B7 B13 -3.05(7) . . . . ? B3 Co4 B7 B13 -106.25(9) . . . . ? C42 Co4 B7 B8 -172.49(8) . . . . ? C41 Co4 B7 B8 159.10(7) . . . . ? C43 Co4 B7 B8 -132.08(8) . . . . ? C1 Co4 B7 B8 -19.42(8) . . . . ? B10 Co4 B7 B8 97.00(9) . . . . ? C40 Co4 B7 B8 -173.73(9) . . . . ? B2 Co4 B7 B8 20.74(8) . . . . ? C44 Co4 B7 B8 -116.29(8) . . . . ? C6 Co4 B7 B8 63.41(8) . . . . ? B3 Co4 B7 B8 -39.79(7) . . . . ? C42 Co4 B7 B10 90.51(6) . . . . ? C41 Co4 B7 B10 62.09(7) . . . . ? C43 Co4 B7 B10 130.92(6) . . . . ? C1 Co4 B7 B10 -116.43(6) . . . . ? C40 Co4 B7 B10 89.26(11) . . . . ? B2 Co4 B7 B10 -76.27(6) . . . . ? C44 Co4 B7 B10 146.71(6) . . . . ? C6 Co4 B7 B10 -33.59(5) . . . . ? B3 Co4 B7 B10 -136.79(7) . . . . ? C42 Co4 B7 B3 -132.70(6) . . . . ? C41 Co4 B7 B3 -161.12(6) . . . . ? C43 Co4 B7 B3 -92.29(6) . . . . ? C1 Co4 B7 B3 20.36(6) . . . . ? B10 Co4 B7 B3 136.79(7) . . . . ? C40 Co4 B7 B3 -133.94(10) . . . . ? B2 Co4 B7 B3 60.52(6) . . . . ? C44 Co4 B7 B3 -76.50(7) . . . . ? C6 Co4 B7 B3 103.20(6) . . . . ? B13 B7 B8 B11 38.71(8) . . . . ? B10 B7 B8 B11 -0.43(11) . . . . ? B3 B7 B8 B11 -111.58(9) . . . . ? Co4 B7 B8 B11 -68.05(10) . . . . ? B10 B7 B8 B13 -39.14(8) . . . . ? B3 B7 B8 B13 -150.29(8) . . . . ? Co4 B7 B8 B13 -106.75(8) . . . . ? B13 B7 B8 B3 150.29(8) . . . . ? B10 B7 B8 B3 111.15(8) . . . . ? Co4 B7 B8 B3 43.53(7) . . . . ? B13 B7 B8 B5 101.20(9) . . . . ? B10 B7 B8 B5 62.06(10) . . . . ? B3 B7 B8 B5 -49.09(8) . . . . ? Co4 B7 B8 B5 -5.55(10) . . . . ? C1 B3 B8 B11 -9.32(14) . . . . ? B7 B3 B8 B11 98.05(10) . . . . ? B5 B3 B8 B11 -28.54(9) . . . . ? Co4 B3 B8 B11 58.28(10) . . . . ? C1 B3 B8 B13 -79.09(12) . . . . ? B7 B3 B8 B13 28.27(8) . . . . ? B5 B3 B8 B13 -98.31(9) . . . . ? Co4 B3 B8 B13 -11.50(10) . . . . ? C1 B3 B8 B7 -107.37(10) . . . . ? B5 B3 B8 B7 -126.58(8) . . . . ? Co4 B3 B8 B7 -39.77(6) . . . . ? C1 B3 B8 B5 19.22(9) . . . . ? B7 B3 B8 B5 126.58(8) . . . . ? Co4 B3 B8 B5 86.81(7) . . . . ? C1 B5 B8 B11 135.39(9) . . . . ? B9 B5 B8 B11 32.33(7) . . . . ? B3 B5 B8 B11 150.49(9) . . . . ? B2 B5 B8 B11 88.90(9) . . . . ? C1 B5 B8 B13 95.04(9) . . . . ? B11 B5 B8 B13 -40.35(8) . . . . ? B9 B5 B8 B13 -8.02(10) . . . . ? B3 B5 B8 B13 110.15(9) . . . . ? B2 B5 B8 B13 48.55(11) . . . . ? C1 B5 B8 B7 32.23(10) . . . . ? B11 B5 B8 B7 -103.16(9) . . . . ? B9 B5 B8 B7 -70.83(9) . . . . ? B3 B5 B8 B7 47.33(7) . . . . ? B2 B5 B8 B7 -14.26(11) . . . . ? C1 B5 B8 B3 -15.10(7) . . . . ? B11 B5 B8 B3 -150.49(9) . . . . ? B9 B5 B8 B3 -118.16(8) . . . . ? B2 B5 B8 B3 -61.60(9) . . . . ? C61 C6 B9 B12 -104.06(10) . . . . ? B10 C6 B9 B12 40.41(8) . . . . ? B2 C6 B9 B12 154.06(9) . . . . ? Co4 C6 B9 B12 110.29(8) . . . . ? C61 C6 B9 B11 -144.94(10) . . . . ? B12 C6 B9 B11 -40.89(8) . . . . ? B10 C6 B9 B11 -0.47(12) . . . . ? B2 C6 B9 B11 113.17(9) . . . . ? Co4 C6 B9 B11 69.40(9) . . . . ? C61 C6 B9 B2 101.89(10) . . . . ? B12 C6 B9 B2 -154.06(9) . . . . ? B10 C6 B9 B2 -113.64(9) . . . . ? Co4 C6 B9 B2 -43.77(7) . . . . ? C61 C6 B9 B5 153.08(9) . . . . ? B12 C6 B9 B5 -102.86(9) . . . . ? B10 C6 B9 B5 -62.45(10) . . . . ? B2 C6 B9 B5 51.19(8) . . . . ? Co4 C6 B9 B5 7.43(10) . . . . ? C1 B2 B9 C6 113.36(10) . . . . ? B5 B2 B9 C6 125.53(8) . . . . ? Co4 B2 B9 C6 43.37(6) . . . . ? C1 B2 B9 B12 89.50(11) . . . . ? C6 B2 B9 B12 -23.85(8) . . . . ? B5 B2 B9 B12 101.68(9) . . . . ? Co4 B2 B9 B12 19.51(11) . . . . ? C1 B2 B9 B11 20.53(13) . . . . ? C6 B2 B9 B11 -92.83(10) . . . . ? B5 B2 B9 B11 32.70(9) . . . . ? Co4 B2 B9 B11 -49.47(11) . . . . ? C1 B2 B9 B5 -12.18(8) . . . . ? C6 B2 B9 B5 -125.53(8) . . . . ? Co4 B2 B9 B5 -82.17(7) . . . . ? C1 B5 B9 C6 -35.68(9) . . . . ? B11 B5 B9 C6 100.98(9) . . . . ? B8 B5 B9 C6 68.47(9) . . . . ? B3 B5 B9 C6 11.40(12) . . . . ? B2 B5 B9 C6 -45.45(7) . . . . ? C1 B5 B9 B12 -97.29(9) . . . . ? B11 B5 B9 B12 39.36(8) . . . . ? B8 B5 B9 B12 6.85(10) . . . . ? B3 B5 B9 B12 -50.21(11) . . . . ? B2 B5 B9 B12 -107.06(9) . . . . ? C1 B5 B9 B11 -136.65(9) . . . . ? B8 B5 B9 B11 -32.51(7) . . . . ? B3 B5 B9 B11 -89.57(10) . . . . ? B2 B5 B9 B11 -146.42(9) . . . . ? C1 B5 B9 B2 9.77(7) . . . . ? B11 B5 B9 B2 146.42(9) . . . . ? B8 B5 B9 B2 113.92(8) . . . . ? B3 B5 B9 B2 56.85(9) . . . . ? C61 C6 B10 B13 138.56(10) . . . . ? B12 C6 B10 B13 34.62(8) . . . . ? B9 C6 B10 B13 -4.86(11) . . . . ? B2 C6 B10 B13 -77.61(11) . . . . ? Co4 C6 B10 B13 -113.12(8) . . . . ? C61 C6 B10 B12 103.94(11) . . . . ? B9 C6 B10 B12 -39.48(8) . . . . ? B2 C6 B10 B12 -112.23(10) . . . . ? Co4 C6 B10 B12 -147.74(7) . . . . ? C61 C6 B10 B7 -158.89(9) . . . . ? B12 C6 B10 B7 97.18(9) . . . . ? B9 C6 B10 B7 57.70(11) . . . . ? B2 C6 B10 B7 -15.05(13) . . . . ? Co4 C6 B10 B7 -50.57(7) . . . . ? C61 C6 B10 Co4 -108.32(9) . . . . ? B12 C6 B10 Co4 147.74(7) . . . . ? B9 C6 B10 Co4 108.26(8) . . . . ? B2 C6 B10 Co4 35.51(8) . . . . ? B13 B7 B10 C6 -94.99(9) . . . . ? B8 B7 B10 C6 -55.78(11) . . . . ? B3 B7 B10 C6 7.84(12) . . . . ? Co4 B7 B10 C6 52.90(7) . . . . ? B8 B7 B10 B13 39.21(8) . . . . ? B3 B7 B10 B13 102.83(9) . . . . ? Co4 B7 B10 B13 147.89(7) . . . . ? B13 B7 B10 B12 -32.75(8) . . . . ? B8 B7 B10 B12 6.46(11) . . . . ? B3 B7 B10 B12 70.08(11) . . . . ? Co4 B7 B10 B12 115.14(8) . . . . ? B13 B7 B10 Co4 -147.89(7) . . . . ? B8 B7 B10 Co4 -108.68(7) . . . . ? B3 B7 B10 Co4 -45.06(7) . . . . ? C42 Co4 B10 C6 140.46(6) . . . . ? C41 Co4 B10 C6 99.50(6) . . . . ? C43 Co4 B10 C6 163.64(5) . . . . ? C1 Co4 B10 C6 -60.32(6) . . . . ? B7 Co4 B10 C6 -130.03(7) . . . . ? C40 Co4 B10 C6 79.21(7) . . . . ? B2 Co4 B10 C6 -23.07(6) . . . . ? C44 Co4 B10 C6 120.33(9) . . . . ? B3 Co4 B10 C6 -99.02(6) . . . . ? C42 Co4 B10 B13 -120.03(8) . . . . ? C41 Co4 B10 B13 -160.99(8) . . . . ? C43 Co4 B10 B13 -96.85(8) . . . . ? C1 Co4 B10 B13 39.19(8) . . . . ? B7 Co4 B10 B13 -30.52(7) . . . . ? C40 Co4 B10 B13 178.72(7) . . . . ? B2 Co4 B10 B13 76.44(8) . . . . ? C44 Co4 B10 B13 -140.15(9) . . . . ? C6 Co4 B10 B13 99.51(9) . . . . ? B3 Co4 B10 B13 0.49(8) . . . . ? C42 Co4 B10 B12 171.78(8) . . . . ? C41 Co4 B10 B12 130.82(8) . . . . ? C43 Co4 B10 B12 -165.05(7) . . . . ? C1 Co4 B10 B12 -29.00(9) . . . . ? B7 Co4 B10 B12 -98.72(9) . . . . ? C40 Co4 B10 B12 110.53(8) . . . . ? B2 Co4 B10 B12 8.24(8) . . . . ? C44 Co4 B10 B12 151.65(9) . . . . ? C6 Co4 B10 B12 31.31(7) . . . . ? B3 Co4 B10 B12 -67.71(8) . . . . ? C42 Co4 B10 B7 -89.51(6) . . . . ? C41 Co4 B10 B7 -130.47(6) . . . . ? C43 Co4 B10 B7 -66.33(7) . . . . ? C1 Co4 B10 B7 69.71(6) . . . . ? C40 Co4 B10 B7 -150.76(6) . . . . ? B2 Co4 B10 B7 106.96(6) . . . . ? C44 Co4 B10 B7 -109.63(10) . . . . ? C6 Co4 B10 B7 130.03(7) . . . . ? B3 Co4 B10 B7 31.01(6) . . . . ? C6 B9 B11 B8 -58.55(12) . . . . ? B12 B9 B11 B8 -97.99(10) . . . . ? B2 B9 B11 B8 3.48(14) . . . . ? B5 B9 B11 B8 39.00(9) . . . . ? C6 B9 B11 B12 39.44(8) . . . . ? B2 B9 B11 B12 101.47(10) . . . . ? B5 B9 B11 B12 136.99(8) . . . . ? C6 B9 B11 B13 5.60(11) . . . . ? B12 B9 B11 B13 -33.85(8) . . . . ? B2 B9 B11 B13 67.63(12) . . . . ? B5 B9 B11 B13 103.15(9) . . . . ? C6 B9 B11 B5 -97.55(9) . . . . ? B12 B9 B11 B5 -136.99(8) . . . . ? B2 B9 B11 B5 -35.52(9) . . . . ? B13 B8 B11 B9 96.31(10) . . . . ? B7 B8 B11 B9 58.41(12) . . . . ? B3 B8 B11 B9 -8.98(14) . . . . ? B5 B8 B11 B9 -39.14(9) . . . . ? B13 B8 B11 B12 32.11(8) . . . . ? B7 B8 B11 B12 -5.79(12) . . . . ? B3 B8 B11 B12 -73.18(11) . . . . ? B5 B8 B11 B12 -103.34(9) . . . . ? B7 B8 B11 B13 -37.91(8) . . . . ? B3 B8 B11 B13 -105.29(10) . . . . ? B5 B8 B11 B13 -135.45(8) . . . . ? B13 B8 B11 B5 135.45(8) . . . . ? B7 B8 B11 B5 97.55(9) . . . . ? B3 B8 B11 B5 30.16(9) . . . . ? C1 B5 B11 B9 69.11(12) . . . . ? B8 B5 B11 B9 141.19(8) . . . . ? B3 B5 B11 B9 116.34(8) . . . . ? B2 B5 B11 B9 27.56(7) . . . . ? C1 B5 B11 B8 -72.08(12) . . . . ? B9 B5 B11 B8 -141.19(8) . . . . ? B3 B5 B11 B8 -24.85(7) . . . . ? B2 B5 B11 B8 -113.63(8) . . . . ? C1 B5 B11 B12 30.68(15) . . . . ? B8 B5 B11 B12 102.76(9) . . . . ? B9 B5 B11 B12 -38.43(8) . . . . ? B3 B5 B11 B12 77.91(9) . . . . ? B2 B5 B11 B12 -10.88(10) . . . . ? C1 B5 B11 B13 -32.34(15) . . . . ? B8 B5 B11 B13 39.73(8) . . . . ? B9 B5 B11 B13 -101.45(9) . . . . ? B3 B5 B11 B13 14.89(10) . . . . ? B2 B5 B11 B13 -73.90(9) . . . . ? C61 C6 B12 B9 109.07(9) . . . . ? B10 C6 B12 B9 -138.16(9) . . . . ? B2 C6 B12 B9 -27.44(9) . . . . ? Co4 C6 B12 B9 -105.29(8) . . . . ? C61 C6 B12 B13 -148.03(9) . . . . ? B9 C6 B12 B13 102.90(9) . . . . ? B10 C6 B12 B13 -35.25(8) . . . . ? B2 C6 B12 B13 75.46(11) . . . . ? Co4 C6 B12 B13 -2.38(11) . . . . ? C61 C6 B12 B11 148.26(9) . . . . ? B9 C6 B12 B11 39.19(8) . . . . ? B10 C6 B12 B11 -98.97(8) . . . . ? B2 C6 B12 B11 11.74(12) . . . . ? Co4 C6 B12 B11 -66.10(9) . . . . ? C61 C6 B12 B10 -112.77(10) . . . . ? B9 C6 B12 B10 138.16(9) . . . . ? B2 C6 B12 B10 110.71(10) . . . . ? Co4 C6 B12 B10 32.87(7) . . . . ? B11 B9 B12 C6 134.72(9) . . . . ? B2 B9 B12 C6 23.58(8) . . . . ? B5 B9 B12 C6 96.47(8) . . . . ? C6 B9 B12 B13 -99.71(9) . . . . ? B11 B9 B12 B13 35.01(8) . . . . ? B2 B9 B12 B13 -76.13(10) . . . . ? B5 B9 B12 B13 -3.23(11) . . . . ? C6 B9 B12 B11 -134.72(9) . . . . ? B2 B9 B12 B11 -111.14(9) . . . . ? B5 B9 B12 B11 -38.25(8) . . . . ? C6 B9 B12 B10 -36.31(7) . . . . ? B11 B9 B12 B10 98.41(9) . . . . ? B2 B9 B12 B10 -12.73(11) . . . . ? B5 B9 B12 B10 60.17(10) . . . . ? B9 B11 B12 C6 -39.26(8) . . . . ? B8 B11 B12 C6 70.34(10) . . . . ? B13 B11 B12 C6 102.60(9) . . . . ? B5 B11 B12 C6 1.66(11) . . . . ? B8 B11 B12 B9 109.60(10) . . . . ? B13 B11 B12 B9 141.86(9) . . . . ? B5 B11 B12 B9 40.92(8) . . . . ? B9 B11 B12 B13 -141.86(9) . . . . ? B8 B11 B12 B13 -32.26(8) . . . . ? B5 B11 B12 B13 -100.94(9) . . . . ? B9 B11 B12 B10 -100.04(9) . . . . ? B8 B11 B12 B10 9.57(11) . . . . ? B13 B11 B12 B10 41.82(8) . . . . ? B5 B11 B12 B10 -59.11(10) . . . . ? B13 B10 B12 C6 -140.70(9) . . . . ? B7 B10 B12 C6 -108.21(9) . . . . ? Co4 B10 B12 C6 -35.53(7) . . . . ? C6 B10 B12 B9 36.71(8) . . . . ? B13 B10 B12 B9 -103.99(9) . . . . ? B7 B10 B12 B9 -71.50(10) . . . . ? Co4 B10 B12 B9 1.18(11) . . . . ? C6 B10 B12 B13 140.70(9) . . . . ? B7 B10 B12 B13 32.50(8) . . . . ? Co4 B10 B12 B13 105.17(9) . . . . ? C6 B10 B12 B11 98.46(9) . . . . ? B13 B10 B12 B11 -42.25(8) . . . . ? B7 B10 B12 B11 -9.75(11) . . . . ? Co4 B10 B12 B11 62.92(10) . . . . ? B11 B8 B13 B7 -137.88(8) . . . . ? B3 B8 B13 B7 -28.82(8) . . . . ? B5 B8 B13 B7 -98.64(8) . . . . ? B11 B8 B13 B12 -32.68(8) . . . . ? B7 B8 B13 B12 105.20(9) . . . . ? B3 B8 B13 B12 76.38(11) . . . . ? B5 B8 B13 B12 6.56(11) . . . . ? B11 B8 B13 B10 -97.33(9) . . . . ? B7 B8 B13 B10 40.54(8) . . . . ? B3 B8 B13 B10 11.72(12) . . . . ? B5 B8 B13 B10 -58.09(10) . . . . ? B7 B8 B13 B11 137.88(8) . . . . ? B3 B8 B13 B11 109.05(10) . . . . ? B5 B8 B13 B11 39.24(7) . . . . ? B10 B7 B13 B8 135.41(8) . . . . ? B3 B7 B13 B8 27.72(8) . . . . ? Co4 B7 B13 B8 103.63(8) . . . . ? B8 B7 B13 B12 -101.11(9) . . . . ? B10 B7 B13 B12 34.30(8) . . . . ? B3 B7 B13 B12 -73.38(11) . . . . ? Co4 B7 B13 B12 2.53(11) . . . . ? B8 B7 B13 B10 -135.41(8) . . . . ? B3 B7 B13 B10 -107.68(9) . . . . ? Co4 B7 B13 B10 -31.78(7) . . . . ? B8 B7 B13 B11 -36.94(8) . . . . ? B10 B7 B13 B11 98.47(9) . . . . ? B3 B7 B13 B11 -9.22(11) . . . . ? Co4 B7 B13 B11 66.69(9) . . . . ? C6 B12 B13 B8 -65.26(10) . . . . ? B9 B12 B13 B8 -2.14(12) . . . . ? B11 B12 B13 B8 32.21(8) . . . . ? B10 B12 B13 B8 -99.85(9) . . . . ? C6 B12 B13 B7 -0.08(12) . . . . ? B9 B12 B13 B7 63.04(11) . . . . ? B11 B12 B13 B7 97.39(9) . . . . ? B10 B12 B13 B7 -34.67(8) . . . . ? C6 B12 B13 B10 34.59(8) . . . . ? B9 B12 B13 B10 97.71(9) . . . . ? B11 B12 B13 B10 132.06(9) . . . . ? C6 B12 B13 B11 -97.47(9) . . . . ? B9 B12 B13 B11 -34.35(8) . . . . ? B10 B12 B13 B11 -132.06(9) . . . . ? C6 B10 B13 B8 69.61(10) . . . . ? B12 B10 B13 B8 103.56(9) . . . . ? B7 B10 B13 B8 -39.85(8) . . . . ? Co4 B10 B13 B8 -6.87(11) . . . . ? C6 B10 B13 B7 109.46(9) . . . . ? B12 B10 B13 B7 143.40(9) . . . . ? Co4 B10 B13 B7 32.97(7) . . . . ? C6 B10 B13 B12 -33.95(8) . . . . ? B7 B10 B13 B12 -143.40(9) . . . . ? Co4 B10 B13 B12 -110.43(8) . . . . ? C6 B10 B13 B11 7.93(11) . . . . ? B12 B10 B13 B11 41.88(8) . . . . ? B7 B10 B13 B11 -101.53(9) . . . . ? Co4 B10 B13 B11 -68.56(10) . . . . ? B9 B11 B13 B8 -110.45(10) . . . . ? B12 B11 B13 B8 -144.26(9) . . . . ? B5 B11 B13 B8 -41.93(8) . . . . ? B9 B11 B13 B7 -72.91(10) . . . . ? B8 B11 B13 B7 37.54(8) . . . . ? B12 B11 B13 B7 -106.72(9) . . . . ? B5 B11 B13 B7 -4.40(11) . . . . ? B9 B11 B13 B12 33.81(8) . . . . ? B8 B11 B13 B12 144.26(9) . . . . ? B5 B11 B13 B12 102.32(9) . . . . ? B9 B11 B13 B10 -8.37(11) . . . . ? B8 B11 B13 B10 102.08(9) . . . . ? B12 B11 B13 B10 -42.18(8) . . . . ? B5 B11 B13 B10 60.15(10) . . . . ? C42 Co4 C40 C48 -164.62(12) . . . . ? C41 Co4 C40 C48 -125.11(13) . . . . ? C43 Co4 C40 C48 150.69(11) . . . . ? C1 Co4 C40 C48 45.11(11) . . . . ? B10 Co4 C40 C48 -92.09(11) . . . . ? B7 Co4 C40 C48 -163.27(10) . . . . ? B2 Co4 C40 C48 2.19(11) . . . . ? C44 Co4 C40 C48 114.68(13) . . . . ? C6 Co4 C40 C48 -44.38(11) . . . . ? B3 Co4 C40 C48 84.88(12) . . . . ? C42 Co4 C40 C41 -39.51(7) . . . . ? C43 Co4 C40 C41 -84.20(7) . . . . ? C1 Co4 C40 C41 170.22(6) . . . . ? B10 Co4 C40 C41 33.02(8) . . . . ? B7 Co4 C40 C41 -38.16(13) . . . . ? B2 Co4 C40 C41 127.30(7) . . . . ? C44 Co4 C40 C41 -120.21(9) . . . . ? C6 Co4 C40 C41 80.74(7) . . . . ? B3 Co4 C40 C41 -150.00(8) . . . . ? C42 Co4 C40 C44 80.70(7) . . . . ? C41 Co4 C40 C44 120.21(9) . . . . ? C43 Co4 C40 C44 36.02(6) . . . . ? C1 Co4 C40 C44 -69.57(7) . . . . ? B10 Co4 C40 C44 153.23(6) . . . . ? B7 Co4 C40 C44 82.05(12) . . . . ? B2 Co4 C40 C44 -112.49(7) . . . . ? C6 Co4 C40 C44 -159.05(6) . . . . ? B3 Co4 C40 C44 -29.79(10) . . . . ? C48 C40 C41 C42 -177.84(11) . . . . ? C44 C40 C41 C42 1.71(11) . . . . ? Co4 C40 C41 C42 61.27(7) . . . . ? C48 C40 C41 Co4 120.89(12) . . . . ? C44 C40 C41 Co4 -59.56(7) . . . . ? C43 Co4 C41 C42 -38.10(7) . . . . ? C1 Co4 C41 C42 -136.70(10) . . . . ? B10 Co4 C41 C42 89.46(7) . . . . ? B7 Co4 C41 C42 46.54(8) . . . . ? C40 Co4 C41 C42 -116.88(9) . . . . ? B2 Co4 C41 C42 175.76(7) . . . . ? C44 Co4 C41 C42 -81.04(7) . . . . ? C6 Co4 C41 C42 135.19(7) . . . . ? B3 Co4 C41 C42 -3.42(17) . . . . ? C42 Co4 C41 C40 116.88(9) . . . . ? C43 Co4 C41 C40 78.77(7) . . . . ? C1 Co4 C41 C40 -19.83(13) . . . . ? B10 Co4 C41 C40 -153.66(7) . . . . ? B7 Co4 C41 C40 163.41(6) . . . . ? B2 Co4 C41 C40 -67.37(8) . . . . ? C44 Co4 C41 C40 35.83(6) . . . . ? C6 Co4 C41 C40 -107.94(6) . . . . ? B3 Co4 C41 C40 113.45(14) . . . . ? C40 C41 C42 C43 -5.02(12) . . . . ? Co4 C41 C42 C43 60.47(7) . . . . ? C40 C41 C42 Co4 -65.49(7) . . . . ? C41 Co4 C42 C43 -118.62(9) . . . . ? C1 Co4 C42 C43 18.20(12) . . . . ? B10 Co4 C42 C43 150.45(7) . . . . ? B7 Co4 C42 C43 100.05(7) . . . . ? C40 Co4 C42 C43 -80.49(7) . . . . ? B2 Co4 C42 C43 -131.09(15) . . . . ? C44 Co4 C42 C43 -38.70(6) . . . . ? C6 Co4 C42 C43 -176.02(6) . . . . ? B3 Co4 C42 C43 60.12(8) . . . . ? C43 Co4 C42 C41 118.62(9) . . . . ? C1 Co4 C42 C41 136.82(9) . . . . ? B10 Co4 C42 C41 -90.93(7) . . . . ? B7 Co4 C42 C41 -141.33(7) . . . . ? C40 Co4 C42 C41 38.13(6) . . . . ? B2 Co4 C42 C41 -12.48(19) . . . . ? C44 Co4 C42 C41 79.92(7) . . . . ? C6 Co4 C42 C41 -57.40(8) . . . . ? B3 Co4 C42 C41 178.74(6) . . . . ? C41 C42 C43 C44 6.36(12) . . . . ? Co4 C42 C43 C44 66.71(7) . . . . ? C41 C42 C43 Co4 -60.35(7) . . . . ? C41 Co4 C43 C42 38.19(6) . . . . ? C1 Co4 C43 C42 -171.09(6) . . . . ? B10 Co4 C43 C42 -36.97(8) . . . . ? B7 Co4 C43 C42 -82.22(7) . . . . ? C40 Co4 C43 C42 81.04(7) . . . . ? B2 Co4 C43 C42 155.74(8) . . . . ? C44 Co4 C43 C42 115.88(9) . . . . ? C6 Co4 C43 C42 12.47(18) . . . . ? B3 Co4 C43 C42 -131.32(7) . . . . ? C42 Co4 C43 C44 -115.88(9) . . . . ? C41 Co4 C43 C44 -77.69(7) . . . . ? C1 Co4 C43 C44 73.03(7) . . . . ? B10 Co4 C43 C44 -152.85(6) . . . . ? B7 Co4 C43 C44 161.90(6) . . . . ? C40 Co4 C43 C44 -34.84(6) . . . . ? B2 Co4 C43 C44 39.86(11) . . . . ? C6 Co4 C43 C44 -103.41(15) . . . . ? B3 Co4 C43 C44 112.80(7) . . . . ? C48 C40 C44 C45 2.75(15) . . . . ? C41 C40 C44 C45 -176.87(9) . . . . ? Co4 C40 C44 C45 127.77(10) . . . . ? C48 C40 C44 C43 -178.20(9) . . . . ? C41 C40 C44 C43 2.19(11) . . . . ? Co4 C40 C44 C43 -53.17(7) . . . . ? C48 C40 C44 Co4 -125.02(10) . . . . ? C41 C40 C44 Co4 55.36(7) . . . . ? C42 C43 C44 C45 173.62(11) . . . . ? Co4 C43 C44 C45 -124.56(12) . . . . ? C42 C43 C44 C40 -5.28(11) . . . . ? Co4 C43 C44 C40 56.54(7) . . . . ? C42 C43 C44 Co4 -61.82(7) . . . . ? C42 Co4 C44 C45 164.91(12) . . . . ? C41 Co4 C44 C45 -150.09(12) . . . . ? C43 Co4 C44 C45 124.91(13) . . . . ? C1 Co4 C44 C45 7.61(11) . . . . ? B10 Co4 C44 C45 -173.02(10) . . . . ? B7 Co4 C44 C45 99.77(11) . . . . ? C40 Co4 C44 C45 -113.05(13) . . . . ? B2 Co4 C44 C45 -33.39(12) . . . . ? C6 Co4 C44 C45 -79.75(12) . . . . ? B3 Co4 C44 C45 49.09(11) . . . . ? C42 Co4 C44 C40 -82.03(7) . . . . ? C41 Co4 C44 C40 -37.04(6) . . . . ? C43 Co4 C44 C40 -122.03(9) . . . . ? C1 Co4 C44 C40 120.66(6) . . . . ? B10 Co4 C44 C40 -59.96(12) . . . . ? B7 Co4 C44 C40 -147.18(7) . . . . ? B2 Co4 C44 C40 79.66(7) . . . . ? C6 Co4 C44 C40 33.31(9) . . . . ? B3 Co4 C44 C40 162.14(6) . . . . ? C42 Co4 C44 C43 40.00(7) . . . . ? C41 Co4 C44 C43 84.99(7) . . . . ? C1 Co4 C44 C43 -117.31(7) . . . . ? B10 Co4 C44 C43 62.07(12) . . . . ? B7 Co4 C44 C43 -25.15(9) . . . . ? C40 Co4 C44 C43 122.03(9) . . . . ? B2 Co4 C44 C43 -158.31(6) . . . . ? C6 Co4 C44 C43 155.34(7) . . . . ? B3 Co4 C44 C43 -75.83(7) . . . . ? C40 C44 C45 C46 -0.13(15) . . . . ? C43 C44 C45 C46 -178.91(11) . . . . ? Co4 C44 C45 C46 89.28(13) . . . . ? C44 C45 C46 C47 -2.11(17) . . . . ? C45 C46 C47 C48 1.79(18) . . . . ? C46 C47 C48 C40 0.87(16) . . . . ? C41 C40 C48 C47 176.44(11) . . . . ? C44 C40 C48 C47 -3.07(15) . . . . ? Co4 C40 C48 C47 -93.56(12) . . . . ? _diffrn_measured_fraction_theta_max 0.897 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.990 _refine_diff_density_max 0.507 _refine_diff_density_min -0.295 _refine_diff_density_rms 0.066 #===end data_x82710_0m _database_code_depnum_ccdc_archive 'CCDC 766298' #TrackingRef 'indenyl2010.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; 2009-03-25 # Formatted by publCIF ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C13 H23 B10 Co' _chemical_formula_sum 'C13 H23 B10 Co' _chemical_formula_weight 346.34 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M C2/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 56.627(8) _cell_length_b 8.8716(10) _cell_length_c 13.7968(19) _cell_angle_alpha 90.00 _cell_angle_beta 100.226(4) _cell_angle_gamma 90.00 _cell_volume 6821.0(15) _cell_formula_units_Z 16 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 8572 _cell_measurement_theta_min 2.73 _cell_measurement_theta_max 25.43 _exptl_crystal_description PLATE _exptl_crystal_colour red _exptl_crystal_size_max 0.62 _exptl_crystal_size_mid 0.32 _exptl_crystal_size_min 0.04 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.349 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2848 _exptl_absorpt_coefficient_mu 0.995 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.7716 _exptl_absorpt_correction_T_max 0.9613 _exptl_absorpt_process_details 'SADABS (Bruker, 2008)' _exptl_special_details ; 2009-03-25 # Formatted by publCIF ; _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 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 55490 _diffrn_reflns_av_R_equivalents 0.0744 _diffrn_reflns_av_sigmaI/netI 0.0500 _diffrn_reflns_limit_h_min -70 _diffrn_reflns_limit_h_max 70 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_theta_min 2.32 _diffrn_reflns_theta_max 26.50 _reflns_number_total 6994 _reflns_number_gt 5251 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker APEX2' _computing_cell_refinement 'Bruker SAINT' _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^)+(0.0514P)^2^+2.8265P] 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 6994 _refine_ls_number_parameters 517 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0600 _refine_ls_R_factor_gt 0.0358 _refine_ls_wR_factor_ref 0.0947 _refine_ls_wR_factor_gt 0.0830 _refine_ls_goodness_of_fit_ref 0.971 _refine_ls_restrained_S_all 0.971 _refine_ls_shift/su_max 0.004 _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 0.948922(6) 0.15934(3) 0.35989(2) 0.01801(9) Uani 1 1 d . . . C1A C 0.91226(4) 0.1440(3) 0.33829(17) 0.0217(5) Uani 1 1 d . . . B2A B 0.91968(5) 0.0961(3) 0.2404(2) 0.0230(6) Uani 1 1 d . . . H2A H 0.9155(4) -0.021(2) 0.2123(17) 0.017(6) Uiso 1 1 d . . . B3A B 0.91866(5) 0.2963(3) 0.3886(2) 0.0209(6) Uani 1 1 d . . . H3A H 0.9125(4) 0.321(2) 0.4556(17) 0.019(6) Uiso 1 1 d . . . B5A B 0.90014(5) 0.2815(3) 0.2540(2) 0.0224(6) Uani 1 1 d . . . H5A H 0.8807(5) 0.285(3) 0.2444(18) 0.031(7) Uiso 1 1 d . . . B6A B 0.94571(5) 0.1850(3) 0.20189(19) 0.0216(6) Uani 1 1 d . . . H6A H 0.9559(4) 0.104(3) 0.1634(18) 0.031(7) Uiso 1 1 d . . . B7A B 0.94527(5) 0.3982(3) 0.3676(2) 0.0197(6) Uani 1 1 d . . . H7A H 0.9531(4) 0.459(3) 0.4335(17) 0.021(6) Uiso 1 1 d . . . C8A C 0.91707(4) 0.4485(3) 0.31129(17) 0.0208(5) Uani 1 1 d . . . B9A B 0.91612(5) 0.2430(3) 0.1490(2) 0.0228(6) Uani 1 1 d . . . H9A H 0.9058(4) 0.204(3) 0.0759(18) 0.027(7) Uiso 1 1 d . . . B10A B 0.96003(5) 0.3380(3) 0.2721(2) 0.0202(6) Uani 1 1 d . . . H10A H 0.9789(5) 0.358(3) 0.2776(18) 0.027(7) Uiso 1 1 d . . . B11A B 0.91258(5) 0.4281(3) 0.1874(2) 0.0226(6) Uani 1 1 d . . . H11A H 0.9001(4) 0.509(2) 0.1494(16) 0.015(6) Uiso 1 1 d . . . B12A B 0.94045(5) 0.3694(3) 0.1569(2) 0.0212(6) Uani 1 1 d . . . H12A H 0.9469(4) 0.403(3) 0.0937(18) 0.026(7) Uiso 1 1 d . . . B13A B 0.94024(5) 0.4954(3) 0.2559(2) 0.0218(6) Uani 1 1 d . . . H13A H 0.9451(5) 0.616(3) 0.2544(18) 0.031(7) Uiso 1 1 d . . . C11A C 0.89656(5) 0.0394(3) 0.3869(2) 0.0297(6) Uani 1 1 d . . . H11X H 0.8997 0.0562 0.4583 0.045 Uiso 1 1 calc R . . H11Y H 0.9002 -0.0656 0.3731 0.045 Uiso 1 1 calc R . . H11C H 0.8796 0.0600 0.3607 0.045 Uiso 1 1 calc R . . C40A C 0.98359(4) 0.1485(3) 0.45096(17) 0.0215(5) Uani 1 1 d . . . C41A C 0.98063(5) 0.0473(3) 0.36804(18) 0.0287(6) Uani 1 1 d . . . H41A H 0.9908 0.0452 0.3157 0.034 Uiso 1 1 calc R . . C42A C 0.96218(5) -0.0561(3) 0.37733(18) 0.0284(6) Uani 1 1 d . . . H42A H 0.9570 -0.1432 0.3326 0.034 Uiso 1 1 calc R . . C43A C 0.95232(5) -0.0150(3) 0.46110(18) 0.0244(6) Uani 1 1 d . . . H43A H 0.9388 -0.0674 0.4849 0.029 Uiso 1 1 calc R . . C44A C 0.96569(4) 0.1094(3) 0.50841(16) 0.0188(5) Uani 1 1 d . . . C45A C 0.96390(4) 0.1942(3) 0.59468(16) 0.0206(5) Uani 1 1 d . . . H45A H 0.9516 0.1737 0.6316 0.025 Uiso 1 1 calc R . . C46A C 0.98025(4) 0.3050(3) 0.62253(18) 0.0248(6) Uani 1 1 d . . . H46A H 0.9795 0.3608 0.6807 0.030 Uiso 1 1 calc R . . C47A C 0.99846(4) 0.3396(3) 0.56654(19) 0.0267(6) Uani 1 1 d . . . H47A H 1.0098 0.4163 0.5894 0.032 Uiso 1 1 calc R . . C48A C 1.00005(4) 0.2664(3) 0.48190(19) 0.0264(6) Uani 1 1 d . . . H48A H 1.0119 0.2934 0.4442 0.032 Uiso 1 1 calc R . . C81A C 0.90374(5) 0.5787(3) 0.34962(18) 0.0282(6) Uani 1 1 d . . . H81A H 0.9105 0.5968 0.4191 0.042 Uiso 1 1 calc R . . H81B H 0.8867 0.5532 0.3430 0.042 Uiso 1 1 calc R . . H81C H 0.9055 0.6698 0.3113 0.042 Uiso 1 1 calc R . . Co4B Co 0.804153(6) 0.49160(3) 0.00938(2) 0.01900(10) Uani 1 1 d . . . C1B C 0.83949(4) 0.4891(3) -0.00377(18) 0.0217(5) Uani 1 1 d . . . B2B B 0.82621(5) 0.5458(3) -0.1036(2) 0.0243(6) Uani 1 1 d . . . H2B H 0.8282(4) 0.482(3) -0.1669(19) 0.029(7) Uiso 1 1 d . . . B3B B 0.83840(5) 0.5641(3) 0.0953(2) 0.0227(6) Uani 1 1 d . . . H3B H 0.8483(4) 0.517(2) 0.1631(18) 0.021(6) Uiso 1 1 d . . . B5B B 0.84928(5) 0.6735(3) -0.0125(2) 0.0246(6) Uani 1 1 d . . . H5B H 0.8681(5) 0.676(3) -0.0086(19) 0.036(8) Uiso 1 1 d . . . B6B B 0.79937(5) 0.6589(3) -0.1077(2) 0.0248(6) Uani 1 1 d . . . H6B H 0.7857(4) 0.634(2) -0.1741(17) 0.021(6) Uiso 1 1 d . . . B7B B 0.81178(5) 0.6736(3) 0.1110(2) 0.0240(6) Uani 1 1 d . . . H7B H 0.8084(4) 0.664(3) 0.1864(18) 0.026(7) Uiso 1 1 d . . . C8B C 0.83785(4) 0.7582(3) 0.09462(18) 0.0240(5) Uani 1 1 d . . . B9B B 0.82683(6) 0.7487(3) -0.1169(2) 0.0271(7) Uani 1 1 d . . . H9B H 0.8320(4) 0.794(2) -0.1865(17) 0.018(6) Uiso 1 1 d . . . B10B B 0.79076(5) 0.7175(3) 0.0042(2) 0.0262(7) Uani 1 1 d . . . H10B H 0.7725(5) 0.735(3) 0.0105(19) 0.038(8) Uiso 1 1 d . . . B11B B 0.83527(5) 0.8570(3) -0.0111(2) 0.0241(6) Uani 1 1 d . . . H11B H 0.8475(4) 0.962(3) -0.0100(17) 0.023(6) Uiso 1 1 d . . . B12B B 0.80458(6) 0.8463(3) -0.0687(2) 0.0294(7) Uani 1 1 d . . . H12B H 0.7947(4) 0.945(3) -0.1090(18) 0.030(7) Uiso 1 1 d . . . B13B B 0.81203(5) 0.8532(3) 0.0604(2) 0.0265(7) Uani 1 1 d . . . H13B H 0.8091(4) 0.953(3) 0.1072(18) 0.028(7) Uiso 1 1 d . . . C11B C 0.85599(5) 0.3536(3) -0.00097(19) 0.0285(6) Uani 1 1 d . . . H11D H 0.8724 0.3880 -0.0016 0.043 Uiso 1 1 calc R . . H11E H 0.8506 0.2899 -0.0587 0.043 Uiso 1 1 calc R . . H11F H 0.8556 0.2954 0.0591 0.043 Uiso 1 1 calc R . . C40B C 0.76867(4) 0.3986(3) -0.02043(19) 0.0238(6) Uani 1 1 d . . . C41B C 0.77852(5) 0.4144(3) 0.08309(19) 0.0289(6) Uani 1 1 d . . . H41B H 0.7711 0.4731 0.1319 0.035 Uiso 1 1 calc R . . C42B C 0.79892(5) 0.3224(3) 0.10530(19) 0.0301(6) Uani 1 1 d . . . H42B H 0.8086 0.3057 0.1724 0.036 Uiso 1 1 calc R . . C43B C 0.80342(5) 0.2575(3) 0.01697(19) 0.0260(6) Uani 1 1 d . . . H43B H 0.8170 0.1884 0.0107 0.031 Uiso 1 1 calc R . . C44B C 0.78452(4) 0.3015(3) -0.06157(18) 0.0214(5) Uani 1 1 d . . . C45B C 0.77948(5) 0.2644(3) -0.16274(18) 0.0276(6) Uani 1 1 d . . . H45B H 0.7901 0.2025 -0.1913 0.033 Uiso 1 1 calc R . . C46B C 0.75911(5) 0.3194(3) -0.2182(2) 0.0345(7) Uani 1 1 d . . . H46B H 0.7554 0.2942 -0.2861 0.041 Uiso 1 1 calc R . . C47B C 0.74321(5) 0.4139(3) -0.1768(2) 0.0374(7) Uani 1 1 d . . . H47B H 0.7290 0.4490 -0.2178 0.045 Uiso 1 1 calc R . . C48B C 0.74767(5) 0.4555(3) -0.0810(2) 0.0332(7) Uani 1 1 d . . . H48B H 0.7371 0.5208 -0.0550 0.040 Uiso 1 1 calc R . . C81B C 0.85552(5) 0.8220(3) 0.18132(19) 0.0328(6) Uani 1 1 d . . . H81D H 0.8719 0.7987 0.1729 0.049 Uiso 1 1 calc R . . H81E H 0.8524 0.7768 0.2427 0.049 Uiso 1 1 calc R . . H81F H 0.8535 0.9316 0.1840 0.049 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 0.02101(18) 0.01891(17) 0.01450(17) 0.00103(13) 0.00423(13) 0.00363(13) C1A 0.0207(13) 0.0237(13) 0.0205(12) 0.0034(10) 0.0030(10) 0.0008(10) B2A 0.0243(16) 0.0202(14) 0.0232(15) 0.0024(12) 0.0008(12) 0.0003(12) B3A 0.0176(14) 0.0257(15) 0.0197(14) 0.0015(12) 0.0045(11) 0.0043(11) B5A 0.0205(15) 0.0246(15) 0.0214(15) -0.0013(12) 0.0020(12) 0.0024(12) B6A 0.0263(16) 0.0254(15) 0.0133(13) -0.0003(11) 0.0045(11) 0.0030(12) B7A 0.0212(15) 0.0188(13) 0.0188(14) 0.0000(11) 0.0027(11) -0.0002(11) C8A 0.0216(13) 0.0194(12) 0.0211(13) -0.0017(10) 0.0028(10) 0.0050(10) B9A 0.0258(16) 0.0242(15) 0.0176(14) -0.0034(12) 0.0022(12) 0.0024(12) B10A 0.0196(15) 0.0235(14) 0.0180(14) 0.0031(11) 0.0046(11) 0.0021(12) B11A 0.0258(16) 0.0228(15) 0.0182(14) 0.0028(12) 0.0018(12) 0.0035(12) B12A 0.0250(15) 0.0239(15) 0.0153(14) 0.0026(11) 0.0055(11) 0.0022(12) B13A 0.0235(15) 0.0218(14) 0.0206(14) 0.0012(12) 0.0053(12) 0.0010(12) C11A 0.0284(15) 0.0301(14) 0.0312(15) 0.0027(12) 0.0071(12) -0.0044(11) C40A 0.0201(13) 0.0258(13) 0.0185(12) 0.0062(10) 0.0035(10) 0.0093(10) C41A 0.0343(16) 0.0329(15) 0.0190(13) 0.0057(11) 0.0053(11) 0.0187(12) C42A 0.0427(17) 0.0191(13) 0.0200(13) 0.0002(10) -0.0034(12) 0.0131(12) C43A 0.0286(14) 0.0189(13) 0.0238(13) 0.0047(10) -0.0002(11) 0.0020(10) C44A 0.0226(13) 0.0179(12) 0.0149(12) 0.0035(9) 0.0005(10) 0.0030(10) C45A 0.0239(13) 0.0239(13) 0.0138(12) 0.0035(10) 0.0030(10) 0.0045(10) C46A 0.0288(15) 0.0238(13) 0.0202(13) -0.0007(10) -0.0003(11) 0.0070(11) C47A 0.0212(14) 0.0241(13) 0.0310(15) 0.0082(11) -0.0058(11) -0.0018(11) C48A 0.0179(13) 0.0310(14) 0.0304(15) 0.0143(12) 0.0049(11) 0.0039(11) C81A 0.0318(15) 0.0279(14) 0.0245(14) -0.0032(11) 0.0043(11) 0.0085(12) Co4B 0.01941(18) 0.01981(18) 0.01854(18) 0.00179(13) 0.00544(13) -0.00119(13) C1B 0.0167(12) 0.0251(13) 0.0234(13) -0.0006(10) 0.0041(10) -0.0008(10) B2B 0.0225(16) 0.0307(16) 0.0209(15) 0.0012(13) 0.0075(12) -0.0045(12) B3B 0.0209(15) 0.0266(15) 0.0207(15) 0.0005(12) 0.0040(12) -0.0005(12) B5B 0.0223(16) 0.0294(16) 0.0229(15) -0.0020(13) 0.0063(12) -0.0045(13) B6B 0.0220(15) 0.0238(15) 0.0265(16) 0.0066(13) -0.0011(12) -0.0006(12) B7B 0.0243(16) 0.0241(15) 0.0259(16) 0.0010(12) 0.0104(12) 0.0005(12) C8B 0.0254(14) 0.0249(13) 0.0215(13) -0.0004(11) 0.0034(10) 0.0002(11) B9B 0.0279(17) 0.0303(16) 0.0211(15) 0.0061(13) -0.0009(12) -0.0088(13) B10B 0.0203(16) 0.0203(15) 0.0385(18) -0.0009(13) 0.0062(13) 0.0009(12) B11B 0.0261(16) 0.0219(15) 0.0234(15) 0.0029(12) 0.0021(12) -0.0048(12) B12B 0.0294(17) 0.0214(15) 0.0356(18) 0.0065(13) 0.0012(14) -0.0022(13) B13B 0.0240(16) 0.0215(15) 0.0341(17) 0.0011(13) 0.0054(13) -0.0006(12) C11B 0.0249(14) 0.0304(14) 0.0314(15) -0.0035(12) 0.0080(11) 0.0043(11) C40B 0.0221(14) 0.0203(12) 0.0314(15) -0.0002(11) 0.0115(11) -0.0062(10) C41B 0.0353(16) 0.0270(14) 0.0295(15) -0.0048(12) 0.0196(12) -0.0117(12) C42B 0.0393(17) 0.0251(14) 0.0254(14) 0.0081(11) 0.0045(12) -0.0086(12) C43B 0.0262(14) 0.0188(12) 0.0325(15) 0.0065(11) 0.0038(11) -0.0016(11) C44B 0.0202(13) 0.0176(12) 0.0277(14) 0.0023(10) 0.0075(10) -0.0043(10) C45B 0.0362(16) 0.0215(13) 0.0273(14) -0.0032(11) 0.0115(12) -0.0099(11) C46B 0.0409(18) 0.0331(16) 0.0262(15) 0.0029(12) -0.0027(13) -0.0173(13) C47B 0.0225(15) 0.0294(15) 0.055(2) 0.0143(14) -0.0087(13) -0.0067(12) C48B 0.0205(14) 0.0211(13) 0.058(2) -0.0014(13) 0.0074(13) -0.0032(11) C81B 0.0312(16) 0.0351(15) 0.0295(15) -0.0003(12) -0.0016(12) -0.0013(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 Co4A C41A 2.038(2) . ? Co4A C1A 2.049(2) . ? Co4A C42A 2.052(2) . ? Co4A C43A 2.070(2) . ? Co4A B7A 2.133(3) . ? Co4A C40A 2.137(2) . ? Co4A C44A 2.146(2) . ? Co4A B10A 2.156(3) . ? Co4A B6A 2.167(3) . ? Co4A B2A 2.192(3) . ? Co4A B3A 2.193(3) . ? C1A C11A 1.521(3) . ? C1A B3A 1.532(4) . ? C1A B2A 1.543(4) . ? C1A B5A 1.740(4) . ? B2A B9A 1.801(4) . ? B2A B6A 1.832(4) . ? B2A B5A 2.009(4) . ? B2A H2A 1.12(2) . ? B3A C8A 1.714(4) . ? B3A B7A 1.824(4) . ? B3A B5A 1.969(4) . ? B3A H3A 1.07(2) . ? B5A B11A 1.807(4) . ? B5A C8A 1.863(4) . ? B5A B9A 1.871(4) . ? B5A H5A 1.09(3) . ? B6A B12A 1.756(4) . ? B6A B10A 1.777(4) . ? B6A B9A 1.781(4) . ? B6A H6A 1.11(2) . ? B7A C8A 1.706(4) . ? B7A B13A 1.745(4) . ? B7A B10A 1.764(4) . ? B7A H7A 1.08(2) . ? C8A C81A 1.525(3) . ? C8A B13A 1.683(4) . ? C8A B11A 1.693(4) . ? B9A B11A 1.748(4) . ? B9A B12A 1.764(4) . ? B9A H9A 1.13(2) . ? B10A B13A 1.780(4) . ? B10A B12A 1.791(4) . ? B10A H10A 1.07(2) . ? B11A B12A 1.781(4) . ? B11A B13A 1.782(4) . ? B11A H11A 1.08(2) . ? B12A B13A 1.766(4) . ? B12A H12A 1.05(2) . ? B13A H13A 1.10(2) . ? C11A H11X 0.9800 . ? C11A H11Y 0.9800 . ? C11A H11C 0.9800 . ? C40A C48A 1.415(3) . ? C40A C44A 1.436(3) . ? C40A C41A 1.441(3) . ? C41A C42A 1.413(4) . ? C41A H41A 1.0000 . ? C42A C43A 1.417(3) . ? C42A H42A 1.0000 . ? C43A C44A 1.429(3) . ? C43A H43A 1.0000 . ? C44A C45A 1.427(3) . ? C45A C46A 1.359(3) . ? C45A H45A 0.9500 . ? C46A C47A 1.427(3) . ? C46A H46A 0.9500 . ? C47A C48A 1.353(4) . ? C47A H47A 0.9500 . ? C48A H48A 0.9500 . ? C81A H81A 0.9800 . ? C81A H81B 0.9800 . ? C81A H81C 0.9800 . ? Co4B C41B 2.033(2) . ? Co4B C1B 2.041(2) . ? Co4B C42B 2.057(2) . ? Co4B C43B 2.081(2) . ? Co4B B7B 2.132(3) . ? Co4B B10B 2.140(3) . ? Co4B C40B 2.143(2) . ? Co4B C44B 2.157(2) . ? Co4B B6B 2.175(3) . ? Co4B B3B 2.183(3) . ? Co4B B2B 2.216(3) . ? C1B C11B 1.519(3) . ? C1B B2B 1.532(4) . ? C1B B3B 1.532(4) . ? C1B B5B 1.738(4) . ? B2B B9B 1.810(4) . ? B2B B6B 1.814(4) . ? B2B B5B 1.997(4) . ? B2B H2B 1.06(2) . ? B3B C8B 1.722(4) . ? B3B B7B 1.838(4) . ? B3B B5B 1.965(4) . ? B3B H3B 1.08(2) . ? B5B B11B 1.812(4) . ? B5B B9B 1.867(4) . ? B5B C8B 1.873(4) . ? B5B H5B 1.06(3) . ? B6B B12B 1.756(4) . ? B6B B9B 1.771(4) . ? B6B B10B 1.778(4) . ? B6B H6B 1.11(2) . ? B7B C8B 1.706(4) . ? B7B B13B 1.741(4) . ? B7B B10B 1.765(4) . ? B7B H7B 1.09(2) . ? C8B C81B 1.525(3) . ? C8B B13B 1.681(4) . ? C8B B11B 1.685(4) . ? B9B B11B 1.742(4) . ? B9B B12B 1.753(5) . ? B9B H9B 1.13(2) . ? B10B B13B 1.780(4) . ? B10B B12B 1.792(4) . ? B10B H10B 1.07(3) . ? B11B B13B 1.780(4) . ? B11B B12B 1.781(4) . ? B11B H11B 1.16(2) . ? B12B B13B 1.757(4) . ? B12B H12B 1.13(2) . ? B13B H13B 1.13(2) . ? C11B H11D 0.9800 . ? C11B H11E 0.9800 . ? C11B H11F 0.9800 . ? C40B C48B 1.419(4) . ? C40B C44B 1.432(3) . ? C40B C41B 1.445(3) . ? C41B C42B 1.403(4) . ? C41B H41B 1.0000 . ? C42B C43B 1.411(4) . ? C42B H42B 1.0000 . ? C43B C44B 1.435(3) . ? C43B H43B 1.0000 . ? C44B C45B 1.413(3) . ? C45B C46B 1.357(4) . ? C45B H45B 0.9500 . ? C46B C47B 1.422(4) . ? C46B H46B 0.9500 . ? C47B C48B 1.352(4) . ? C47B H47B 0.9500 . ? C48B H48B 0.9500 . ? 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 C41A Co4A C1A 146.70(10) . . ? C41A Co4A C42A 40.42(11) . . ? C1A Co4A C42A 107.19(10) . . ? C41A Co4A C43A 67.84(10) . . ? C1A Co4A C43A 91.09(10) . . ? C42A Co4A C43A 40.23(10) . . ? C41A Co4A B7A 125.03(11) . . ? C1A Co4A B7A 88.18(10) . . ? C42A Co4A B7A 162.93(11) . . ? C43A Co4A B7A 134.98(10) . . ? C41A Co4A C40A 40.28(9) . . ? C1A Co4A C40A 152.13(9) . . ? C42A Co4A C40A 67.07(10) . . ? C43A Co4A C40A 66.68(9) . . ? B7A Co4A C40A 95.88(10) . . ? C41A Co4A C44A 67.07(9) . . ? C1A Co4A C44A 112.98(9) . . ? C42A Co4A C44A 66.74(9) . . ? C43A Co4A C44A 39.58(9) . . ? B7A Co4A C44A 100.83(10) . . ? C40A Co4A C44A 39.17(8) . . ? C41A Co4A B10A 92.72(11) . . ? C1A Co4A B10A 110.87(10) . . ? C42A Co4A B10A 127.85(11) . . ? C43A Co4A B10A 158.01(11) . . ? B7A Co4A B10A 48.57(10) . . ? C40A Co4A B10A 91.96(10) . . ? C44A Co4A B10A 124.37(10) . . ? C41A Co4A B6A 91.30(10) . . ? C1A Co4A B6A 87.63(10) . . ? C42A Co4A B6A 100.35(10) . . ? C43A Co4A B6A 137.59(10) . . ? B7A Co4A B6A 87.36(11) . . ? C40A Co4A B6A 120.04(10) . . ? C44A Co4A B6A 157.83(10) . . ? B10A Co4A B6A 48.55(11) . . ? C41A Co4A B2A 117.20(11) . . ? C1A Co4A B2A 42.52(10) . . ? C42A Co4A B2A 93.53(10) . . ? C43A Co4A B2A 106.46(10) . . ? B7A Co4A B2A 102.99(10) . . ? C40A Co4A B2A 157.39(10) . . ? C44A Co4A B2A 144.32(10) . . ? B10A Co4A B2A 91.29(11) . . ? B6A Co4A B2A 49.70(11) . . ? C41A Co4A B3A 165.74(10) . . ? C1A Co4A B3A 42.18(10) . . ? C42A Co4A B3A 140.90(11) . . ? C43A Co4A B3A 105.91(10) . . ? B7A Co4A B3A 49.84(10) . . ? C40A Co4A B3A 125.76(10) . . ? C44A Co4A B3A 99.75(10) . . ? B10A Co4A B3A 90.55(10) . . ? B6A Co4A B3A 101.22(11) . . ? B2A Co4A B3A 76.56(11) . . ? C11A C1A B3A 116.6(2) . . ? C11A C1A B2A 119.3(2) . . ? B3A C1A B2A 124.1(2) . . ? C11A C1A B5A 122.1(2) . . ? B3A C1A B5A 73.67(17) . . ? B2A C1A B5A 75.21(17) . . ? C11A C1A Co4A 129.24(18) . . ? B3A C1A Co4A 73.96(14) . . ? B2A C1A Co4A 73.68(14) . . ? B5A C1A Co4A 108.66(15) . . ? C1A B2A B9A 113.5(2) . . ? C1A B2A B6A 119.6(2) . . ? B9A B2A B6A 58.70(15) . . ? C1A B2A B5A 56.83(15) . . ? B9A B2A B5A 58.51(15) . . ? B6A B2A B5A 99.15(18) . . ? C1A B2A Co4A 63.80(14) . . ? B9A B2A Co4A 108.50(16) . . ? B6A B2A Co4A 64.46(12) . . ? B5A B2A Co4A 94.33(14) . . ? C1A B2A H2A 118.9(12) . . ? B9A B2A H2A 116.0(12) . . ? B6A B2A H2A 115.6(12) . . ? B5A B2A H2A 134.8(12) . . ? Co4A B2A H2A 125.7(12) . . ? C1A B3A C8A 115.5(2) . . ? C1A B3A B7A 120.0(2) . . ? C8A B3A B7A 57.57(15) . . ? C1A B3A B5A 58.00(15) . . ? C8A B3A B5A 60.33(14) . . ? B7A B3A B5A 101.52(18) . . ? C1A B3A Co4A 63.87(13) . . ? C8A B3A Co4A 106.28(15) . . ? B7A B3A Co4A 63.37(12) . . ? B5A B3A Co4A 95.45(14) . . ? C1A B3A H3A 119.1(12) . . ? C8A B3A H3A 112.9(12) . . ? B7A B3A H3A 116.2(12) . . ? B5A B3A H3A 129.1(13) . . ? Co4A B3A H3A 131.0(12) . . ? C1A B5A B11A 134.6(2) . . ? C1A B5A C8A 99.30(18) . . ? B11A B5A C8A 54.92(14) . . ? C1A B5A B9A 101.69(18) . . ? B11A B5A B9A 56.72(15) . . ? C8A B5A B9A 100.97(18) . . ? C1A B5A B3A 48.34(13) . . ? B11A B5A B3A 103.97(19) . . ? C8A B5A B3A 53.04(13) . . ? B9A B5A B3A 119.55(19) . . ? C1A B5A B2A 47.96(13) . . ? B11A B5A B2A 105.73(18) . . ? C8A B5A B2A 116.11(18) . . ? B9A B5A B2A 55.16(14) . . ? B3A B5A B2A 86.13(16) . . ? C1A B5A H5A 111.7(13) . . ? B11A B5A H5A 113.5(13) . . ? C8A B5A H5A 117.8(13) . . ? B9A B5A H5A 122.0(13) . . ? B3A B5A H5A 118.2(13) . . ? B2A B5A H5A 125.0(13) . . ? B12A B6A B10A 60.91(16) . . ? B12A B6A B9A 59.85(16) . . ? B10A B6A B9A 107.95(19) . . ? B12A B6A B2A 114.2(2) . . ? B10A B6A B2A 118.93(19) . . ? B9A B6A B2A 59.78(16) . . ? B12A B6A Co4A 115.61(16) . . ? B10A B6A Co4A 65.39(12) . . ? B9A B6A Co4A 110.36(16) . . ? B2A B6A Co4A 65.85(12) . . ? B12A B6A H6A 120.2(13) . . ? B10A B6A H6A 121.8(13) . . ? B9A B6A H6A 121.4(13) . . ? B2A B6A H6A 111.9(13) . . ? Co4A B6A H6A 117.0(13) . . ? C8A B7A B13A 58.37(15) . . ? C8A B7A B10A 105.57(19) . . ? B13A B7A B10A 60.96(16) . . ? C8A B7A B3A 57.97(15) . . ? B13A B7A B3A 112.1(2) . . ? B10A B7A B3A 118.9(2) . . ? C8A B7A Co4A 109.18(16) . . ? B13A B7A Co4A 116.68(17) . . ? B10A B7A Co4A 66.37(13) . . ? B3A B7A Co4A 66.79(12) . . ? C8A B7A H7A 117.4(12) . . ? B13A B7A H7A 118.2(12) . . ? B10A B7A H7A 127.0(12) . . ? B3A B7A H7A 109.9(12) . . ? Co4A B7A H7A 120.7(12) . . ? C81A C8A B13A 116.4(2) . . ? C81A C8A B11A 115.86(19) . . ? B13A C8A B11A 63.72(16) . . ? C81A C8A B7A 121.4(2) . . ? B13A C8A B7A 61.95(16) . . ? B11A C8A B7A 113.11(19) . . ? C81A C8A B3A 110.8(2) . . ? B13A C8A B3A 121.23(19) . . ? B11A C8A B3A 121.77(19) . . ? B7A C8A B3A 64.46(15) . . ? C81A C8A B5A 120.0(2) . . ? B13A C8A B5A 112.81(18) . . ? B11A C8A B5A 60.85(15) . . ? B7A C8A B5A 110.75(18) . . ? B3A C8A B5A 66.63(15) . . ? B11A B9A B12A 60.95(16) . . ? B11A B9A B6A 107.3(2) . . ? B12A B9A B6A 59.38(16) . . ? B11A B9A B2A 118.2(2) . . ? B12A B9A B2A 115.3(2) . . ? B6A B9A B2A 61.52(16) . . ? B11A B9A B5A 59.80(15) . . ? B12A B9A B5A 108.40(19) . . ? B6A B9A B5A 106.51(19) . . ? B2A B9A B5A 66.33(16) . . ? B11A B9A H9A 119.2(12) . . ? B12A B9A H9A 121.7(12) . . ? B6A B9A H9A 125.5(12) . . ? B2A B9A H9A 112.5(12) . . ? B5A B9A H9A 120.2(12) . . ? B7A B10A B6A 114.0(2) . . ? B7A B10A B13A 58.98(15) . . ? B6A B10A B13A 108.3(2) . . ? B7A B10A B12A 108.34(19) . . ? B6A B10A B12A 58.96(15) . . ? B13A B10A B12A 59.31(15) . . ? B7A B10A Co4A 65.06(12) . . ? B6A B10A Co4A 66.07(13) . . ? B13A B10A Co4A 114.02(16) . . ? B12A B10A Co4A 114.61(17) . . ? B7A B10A H10A 119.7(13) . . ? B6A B10A H10A 121.1(13) . . ? B13A B10A H10A 118.5(13) . . ? B12A B10A H10A 119.3(13) . . ? Co4A B10A H10A 117.9(13) . . ? C8A B11A B9A 113.7(2) . . ? C8A B11A B12A 106.79(19) . . ? B9A B11A B12A 59.98(16) . . ? C8A B11A B13A 57.86(15) . . ? B9A B11A B13A 109.8(2) . . ? B12A B11A B13A 59.44(16) . . ? C8A B11A B5A 64.23(15) . . ? B9A B11A B5A 63.48(16) . . ? B12A B11A B5A 110.5(2) . . ? B13A B11A B5A 110.9(2) . . ? C8A B11A H11A 112.8(12) . . ? B9A B11A H11A 125.4(12) . . ? B12A B11A H11A 127.9(12) . . ? B13A B11A H11A 118.4(12) . . ? B5A B11A H11A 116.4(12) . . ? B6A B12A B9A 60.78(16) . . ? B6A B12A B13A 109.89(19) . . ? B9A B12A B13A 109.7(2) . . ? B6A B12A B11A 106.92(19) . . ? B9A B12A B11A 59.07(16) . . ? B13A B12A B11A 60.31(16) . . ? B6A B12A B10A 60.14(15) . . ? B9A B12A B10A 108.07(19) . . ? B13A B12A B10A 60.04(16) . . ? B11A B12A B10A 105.75(19) . . ? B6A B12A H12A 119.7(13) . . ? B9A B12A H12A 120.8(13) . . ? B13A B12A H12A 121.1(13) . . ? B11A B12A H12A 124.7(13) . . ? B10A B12A H12A 122.0(14) . . ? C8A B13A B7A 59.68(15) . . ? C8A B13A B12A 107.9(2) . . ? B7A B13A B12A 110.3(2) . . ? C8A B13A B10A 105.88(19) . . ? B7A B13A B10A 60.07(15) . . ? B12A B13A B10A 60.65(16) . . ? C8A B13A B11A 58.41(15) . . ? B7A B13A B11A 107.07(19) . . ? B12A B13A B11A 60.25(16) . . ? B10A B13A B11A 106.17(19) . . ? C8A B13A H13A 117.7(13) . . ? B7A B13A H13A 119.5(13) . . ? B12A B13A H13A 124.1(13) . . ? B10A B13A H13A 127.4(13) . . ? B11A B13A H13A 120.8(13) . . ? C1A C11A H11X 109.5 . . ? C1A C11A H11Y 109.5 . . ? H11X C11A H11Y 109.5 . . ? C1A C11A H11C 109.5 . . ? H11X C11A H11C 109.5 . . ? H11Y C11A H11C 109.5 . . ? C48A C40A C44A 120.3(2) . . ? C48A C40A C41A 132.7(2) . . ? C44A C40A C41A 107.1(2) . . ? C48A C40A Co4A 129.15(17) . . ? C44A C40A Co4A 70.76(13) . . ? C41A C40A Co4A 66.17(13) . . ? C42A C41A C40A 108.4(2) . . ? C42A C41A Co4A 70.30(15) . . ? C40A C41A Co4A 73.55(14) . . ? C42A C41A H41A 125.7 . . ? C40A C41A H41A 125.7 . . ? Co4A C41A H41A 125.7 . . ? C41A C42A C43A 108.2(2) . . ? C41A C42A Co4A 69.28(14) . . ? C43A C42A Co4A 70.58(14) . . ? C41A C42A H42A 125.9 . . ? C43A C42A H42A 125.9 . . ? Co4A C42A H42A 125.9 . . ? C42A C43A C44A 108.5(2) . . ? C42A C43A Co4A 69.19(14) . . ? C44A C43A Co4A 73.09(13) . . ? C42A C43A H43A 125.7 . . ? C44A C43A H43A 125.7 . . ? Co4A C43A H43A 125.7 . . ? C45A C44A C43A 132.7(2) . . ? C45A C44A C40A 119.7(2) . . ? C43A C44A C40A 107.7(2) . . ? C45A C44A Co4A 127.07(16) . . ? C43A C44A Co4A 67.33(13) . . ? C40A C44A Co4A 70.07(13) . . ? C46A C45A C44A 118.1(2) . . ? C46A C45A H45A 120.9 . . ? C44A C45A H45A 120.9 . . ? C45A C46A C47A 121.6(2) . . ? C45A C46A H46A 119.2 . . ? C47A C46A H46A 119.2 . . ? C48A C47A C46A 121.9(2) . . ? C48A C47A H47A 119.0 . . ? C46A C47A H47A 119.0 . . ? C47A C48A C40A 118.3(2) . . ? C47A C48A H48A 120.9 . . ? C40A C48A H48A 120.9 . . ? 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 . . ? C41B Co4B C1B 147.04(11) . . ? C41B Co4B C42B 40.12(11) . . ? C1B Co4B C42B 107.75(10) . . ? C41B Co4B C43B 67.43(10) . . ? C1B Co4B C43B 91.29(10) . . ? C42B Co4B C43B 39.88(10) . . ? C41B Co4B B7B 90.32(10) . . ? C1B Co4B B7B 88.81(10) . . ? C42B Co4B B7B 99.52(11) . . ? C43B Co4B B7B 136.62(11) . . ? C41B Co4B B10B 92.97(11) . . ? C1B Co4B B10B 110.75(10) . . ? C42B Co4B B10B 127.90(11) . . ? C43B Co4B B10B 157.93(11) . . ? B7B Co4B B10B 48.81(11) . . ? C41B Co4B C40B 40.37(10) . . ? C1B Co4B C40B 151.56(9) . . ? C42B Co4B C40B 66.76(10) . . ? C43B Co4B C40B 66.36(10) . . ? B7B Co4B C40B 119.42(10) . . ? B10B Co4B C40B 92.26(11) . . ? C41B Co4B C44B 66.88(9) . . ? C1B Co4B C44B 112.69(9) . . ? C42B Co4B C44B 66.41(10) . . ? C43B Co4B C44B 39.55(9) . . ? B7B Co4B C44B 156.74(10) . . ? B10B Co4B C44B 124.49(10) . . ? C40B Co4B C44B 38.91(9) . . ? C41B Co4B B6B 126.55(11) . . ? C1B Co4B B6B 86.33(10) . . ? C42B Co4B B6B 164.29(11) . . ? C43B Co4B B6B 135.88(11) . . ? B7B Co4B B6B 87.43(11) . . ? B10B Co4B B6B 48.65(11) . . ? C40B Co4B B6B 97.55(10) . . ? C44B Co4B B6B 102.16(10) . . ? C41B Co4B B3B 118.15(11) . . ? C1B Co4B B3B 42.36(10) . . ? C42B Co4B B3B 94.65(11) . . ? C43B Co4B B3B 106.90(10) . . ? B7B Co4B B3B 50.41(11) . . ? B10B Co4B B3B 91.00(11) . . ? C40B Co4B B3B 158.42(10) . . ? C44B Co4B B3B 144.46(10) . . ? B6B Co4B B3B 100.59(11) . . ? C41B Co4B B2B 165.09(11) . . ? C1B Co4B B2B 41.93(10) . . ? C42B Co4B B2B 140.74(11) . . ? C43B Co4B B2B 105.71(11) . . ? B7B Co4B B2B 102.96(11) . . ? B10B Co4B B2B 90.81(11) . . ? C40B Co4B B2B 125.09(10) . . ? C44B Co4B B2B 99.21(10) . . ? B6B Co4B B2B 48.78(11) . . ? B3B Co4B B2B 76.17(11) . . ? C11B C1B B2B 119.0(2) . . ? C11B C1B B3B 116.3(2) . . ? B2B C1B B3B 124.7(2) . . ? C11B C1B B5B 123.0(2) . . ? B2B C1B B5B 74.98(18) . . ? B3B C1B B5B 73.55(17) . . ? C11B C1B Co4B 127.91(17) . . ? B2B C1B Co4B 75.16(14) . . ? B3B C1B Co4B 73.76(14) . . ? B5B C1B Co4B 109.01(15) . . ? C1B B2B B9B 113.7(2) . . ? C1B B2B B6B 119.0(2) . . ? B9B B2B B6B 58.51(16) . . ? C1B B2B B5B 57.21(16) . . ? B9B B2B B5B 58.49(15) . . ? B6B B2B B5B 99.00(19) . . ? C1B B2B Co4B 62.92(13) . . ? B9B B2B Co4B 108.08(17) . . ? B6B B2B Co4B 64.43(13) . . ? B5B B2B Co4B 93.89(14) . . ? C1B B2B H2B 117.2(14) . . ? B9B B2B H2B 116.1(13) . . ? B6B B2B H2B 118.6(14) . . ? B5B B2B H2B 131.8(14) . . ? Co4B B2B H2B 128.1(13) . . ? C1B B3B C8B 115.6(2) . . ? C1B B3B B7B 119.9(2) . . ? C8B B3B B7B 57.17(15) . . ? C1B B3B B5B 58.04(15) . . ? C8B B3B B5B 60.63(15) . . ? B7B B3B B5B 101.64(19) . . ? C1B B3B Co4B 63.88(14) . . ? C8B B3B Co4B 106.15(16) . . ? B7B B3B Co4B 63.35(13) . . ? B5B B3B Co4B 95.85(15) . . ? C1B B3B H3B 120.3(12) . . ? C8B B3B H3B 113.4(12) . . ? B7B B3B H3B 114.3(13) . . ? B5B B3B H3B 131.3(13) . . ? Co4B B3B H3B 128.8(12) . . ? C1B B5B B11B 134.4(2) . . ? C1B B5B B9B 101.99(19) . . ? B11B B5B B9B 56.49(16) . . ? C1B B5B C8B 99.45(18) . . ? B11B B5B C8B 54.41(14) . . ? B9B B5B C8B 100.48(19) . . ? C1B B5B B3B 48.40(14) . . ? B11B B5B B3B 103.83(19) . . ? B9B B5B B3B 119.9(2) . . ? C8B B5B B3B 53.28(13) . . ? C1B B5B B2B 47.82(14) . . ? B11B B5B B2B 106.1(2) . . ? B9B B5B B2B 55.75(15) . . ? C8B B5B B2B 116.45(18) . . ? B3B B5B B2B 86.47(16) . . ? C1B B5B H5B 110.4(14) . . ? B11B B5B H5B 114.7(14) . . ? B9B B5B H5B 125.0(14) . . ? C8B B5B H5B 115.9(14) . . ? B3B B5B H5B 114.9(14) . . ? B2B B5B H5B 125.8(14) . . ? B12B B6B B9B 59.63(17) . . ? B12B B6B B10B 60.94(17) . . ? B9B B6B B10B 108.1(2) . . ? B12B B6B B2B 114.8(2) . . ? B9B B6B B2B 60.64(17) . . ? B10B B6B B2B 119.5(2) . . ? B12B B6B Co4B 115.26(18) . . ? B9B B6B Co4B 111.39(17) . . ? B10B B6B Co4B 64.64(13) . . ? B2B B6B Co4B 66.79(13) . . ? B12B B6B H6B 119.9(12) . . ? B9B B6B H6B 121.6(12) . . ? B10B B6B H6B 121.1(12) . . ? B2B B6B H6B 111.7(12) . . ? Co4B B6B H6B 116.7(12) . . ? C8B B7B B13B 58.36(16) . . ? C8B B7B B10B 105.3(2) . . ? B13B B7B B10B 61.04(17) . . ? C8B B7B B3B 58.01(15) . . ? B13B B7B B3B 111.8(2) . . ? B10B B7B B3B 117.7(2) . . ? C8B B7B Co4B 108.99(16) . . ? B13B B7B Co4B 116.43(18) . . ? B10B B7B Co4B 65.84(13) . . ? B3B B7B Co4B 66.24(13) . . ? C8B B7B H7B 117.4(13) . . ? B13B B7B H7B 117.7(12) . . ? B10B B7B H7B 127.1(13) . . ? B3B B7B H7B 111.0(13) . . ? Co4B B7B H7B 121.3(12) . . ? C81B C8B B13B 116.8(2) . . ? C81B C8B B11B 115.4(2) . . ? B13B C8B B11B 63.83(17) . . ? C81B C8B B7B 121.5(2) . . ? B13B C8B B7B 61.83(16) . . ? B11B C8B B7B 113.5(2) . . ? C81B C8B B3B 111.0(2) . . ? B13B C8B B3B 121.1(2) . . ? B11B C8B B3B 121.6(2) . . ? B7B C8B B3B 64.82(16) . . ? C81B C8B B5B 119.8(2) . . ? B13B C8B B5B 112.63(19) . . ? B11B C8B B5B 60.98(16) . . ? B7B C8B B5B 110.85(19) . . ? B3B C8B B5B 66.10(15) . . ? B11B B9B B12B 61.25(18) . . ? B11B B9B B6B 107.6(2) . . ? B12B B9B B6B 59.75(17) . . ? B11B B9B B2B 118.1(2) . . ? B12B B9B B2B 115.1(2) . . ? B6B B9B B2B 60.85(16) . . ? B11B B9B B5B 60.18(16) . . ? B12B B9B B5B 108.7(2) . . ? B6B B9B B5B 105.70(19) . . ? B2B B9B B5B 65.76(17) . . ? B11B B9B H9B 116.3(11) . . ? B12B B9B H9B 117.3(11) . . ? B6B B9B H9B 125.8(12) . . ? B2B B9B H9B 117.0(11) . . ? B5B B9B H9B 122.8(12) . . ? B7B B10B B6B 114.3(2) . . ? B7B B10B B13B 58.81(16) . . ? B6B B10B B13B 107.9(2) . . ? B7B B10B B12B 108.2(2) . . ? B6B B10B B12B 58.92(16) . . ? B13B B10B B12B 58.94(17) . . ? B7B B10B Co4B 65.35(13) . . ? B6B B10B Co4B 66.71(13) . . ? B13B B10B Co4B 114.24(18) . . ? B12B B10B Co4B 115.35(18) . . ? B7B B10B H10B 119.1(14) . . ? B6B B10B H10B 122.3(14) . . ? B13B B10B H10B 117.2(14) . . ? B12B B10B H10B 118.6(14) . . ? Co4B B10B H10B 118.7(14) . . ? C8B B11B B9B 114.0(2) . . ? C8B B11B B13B 57.96(16) . . ? B9B B11B B13B 109.5(2) . . ? C8B B11B B12B 106.6(2) . . ? B9B B11B B12B 59.70(17) . . ? B13B B11B B12B 59.16(17) . . ? C8B B11B B5B 64.62(16) . . ? B9B B11B B5B 63.33(17) . . ? B13B B11B B5B 110.9(2) . . ? B12B B11B B5B 110.0(2) . . ? C8B B11B H11B 116.5(12) . . ? B9B B11B H11B 122.0(12) . . ? B13B B11B H11B 120.4(12) . . ? B12B B11B H11B 125.6(12) . . ? B5B B11B H11B 117.4(12) . . ? B9B B12B B6B 60.62(17) . . ? B9B B12B B13B 110.0(2) . . ? B6B B12B B13B 109.9(2) . . ? B9B B12B B11B 59.05(17) . . ? B6B B12B B11B 106.6(2) . . ? B13B B12B B11B 60.39(17) . . ? B9B B12B B10B 108.2(2) . . ? B6B B12B B10B 60.14(16) . . ? B13B B12B B10B 60.20(17) . . ? B11B B12B B10B 105.8(2) . . ? B9B B12B H12B 121.6(13) . . ? B6B B12B H12B 122.8(13) . . ? B13B B12B H12B 118.6(13) . . ? B11B B12B H12B 122.4(13) . . ? B10B B12B H12B 122.8(13) . . ? C8B B13B B7B 59.81(16) . . ? C8B B13B B12B 107.9(2) . . ? B7B B13B B12B 110.9(2) . . ? C8B B13B B11B 58.21(16) . . ? B7B B13B B11B 107.4(2) . . ? B12B B13B B11B 60.45(17) . . ? C8B B13B B10B 105.7(2) . . ? B7B B13B B10B 60.15(17) . . ? B12B B13B B10B 60.86(17) . . ? B11B B13B B10B 106.3(2) . . ? C8B B13B H13B 116.3(13) . . ? B7B B13B H13B 118.6(13) . . ? B12B B13B H13B 125.1(13) . . ? B11B B13B H13B 120.1(13) . . ? B10B B13B H13B 128.6(13) . . ? C1B C11B H11D 109.5 . . ? C1B C11B H11E 109.5 . . ? H11D C11B H11E 109.5 . . ? C1B C11B H11F 109.5 . . ? H11D C11B H11F 109.5 . . ? H11E C11B H11F 109.5 . . ? C48B C40B C44B 119.9(2) . . ? C48B C40B C41B 133.1(2) . . ? C44B C40B C41B 106.9(2) . . ? C48B C40B Co4B 129.45(18) . . ? C44B C40B Co4B 71.07(14) . . ? C41B C40B Co4B 65.72(13) . . ? C42B C41B C40B 108.5(2) . . ? C42B C41B Co4B 70.86(14) . . ? C40B C41B Co4B 73.91(13) . . ? C42B C41B H41B 125.6 . . ? C40B C41B H41B 125.6 . . ? Co4B C41B H41B 125.6 . . ? C41B C42B C43B 108.5(2) . . ? C41B C42B Co4B 69.02(14) . . ? C43B C42B Co4B 70.95(14) . . ? C41B C42B H42B 125.8 . . ? C43B C42B H42B 125.8 . . ? Co4B C42B H42B 125.8 . . ? C42B C43B C44B 108.4(2) . . ? C42B C43B Co4B 69.17(14) . . ? C44B C43B Co4B 73.10(14) . . ? C42B C43B H43B 125.8 . . ? C44B C43B H43B 125.8 . . ? Co4B C43B H43B 125.8 . . ? C45B C44B C40B 120.0(2) . . ? C45B C44B C43B 132.5(2) . . ? C40B C44B C43B 107.5(2) . . ? C45B C44B Co4B 128.88(17) . . ? C40B C44B Co4B 70.02(13) . . ? C43B C44B Co4B 67.35(13) . . ? C46B C45B C44B 118.4(2) . . ? C46B C45B H45B 120.8 . . ? C44B C45B H45B 120.8 . . ? C45B C46B C47B 121.4(3) . . ? C45B C46B H46B 119.3 . . ? C47B C46B H46B 119.3 . . ? C48B C47B C46B 122.1(3) . . ? C48B C47B H47B 118.9 . . ? C46B C47B H47B 118.9 . . ? C47B C48B C40B 118.1(3) . . ? C47B C48B H48B 121.0 . . ? C40B C48B H48B 121.0 . . ? 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 . . ? 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 C41A Co4A C1A C11A 50.1(3) . . . . ? C42A Co4A C1A C11A 38.8(2) . . . . ? C43A Co4A C1A C11A 1.3(2) . . . . ? B7A Co4A C1A C11A -133.7(2) . . . . ? C40A Co4A C1A C11A -34.5(3) . . . . ? C44A Co4A C1A C11A -32.7(2) . . . . ? B10A Co4A C1A C11A -177.6(2) . . . . ? B6A Co4A C1A C11A 138.9(2) . . . . ? B2A Co4A C1A C11A 114.7(3) . . . . ? B3A Co4A C1A C11A -111.5(3) . . . . ? C41A Co4A C1A B3A 161.62(17) . . . . ? C42A Co4A C1A B3A 150.27(14) . . . . ? C43A Co4A C1A B3A 112.79(15) . . . . ? B7A Co4A C1A B3A -22.19(15) . . . . ? C40A Co4A C1A B3A 77.0(2) . . . . ? C44A Co4A C1A B3A 78.81(15) . . . . ? B10A Co4A C1A B3A -66.08(16) . . . . ? B6A Co4A C1A B3A -109.62(15) . . . . ? B2A Co4A C1A B3A -133.7(2) . . . . ? C41A Co4A C1A B2A -64.6(2) . . . . ? C42A Co4A C1A B2A -75.99(15) . . . . ? C43A Co4A C1A B2A -113.48(14) . . . . ? B7A Co4A C1A B2A 111.55(15) . . . . ? C40A Co4A C1A B2A -149.29(19) . . . . ? C44A Co4A C1A B2A -147.46(14) . . . . ? B10A Co4A C1A B2A 67.65(16) . . . . ? B6A Co4A C1A B2A 24.11(15) . . . . ? B3A Co4A C1A B2A 133.7(2) . . . . ? C41A Co4A C1A B5A -132.34(18) . . . . ? C42A Co4A C1A B5A -143.68(15) . . . . ? C43A Co4A C1A B5A 178.83(16) . . . . ? B7A Co4A C1A B5A 43.86(16) . . . . ? C40A Co4A C1A B5A 143.02(18) . . . . ? C44A Co4A C1A B5A 144.85(15) . . . . ? B10A Co4A C1A B5A -0.04(18) . . . . ? B6A Co4A C1A B5A -43.58(16) . . . . ? B2A Co4A C1A B5A -67.69(18) . . . . ? B3A Co4A C1A B5A 66.05(18) . . . . ? C11A C1A B2A B9A 133.9(2) . . . . ? B3A C1A B2A B9A -42.9(3) . . . . ? B5A C1A B2A B9A 15.1(2) . . . . ? Co4A C1A B2A B9A -99.9(2) . . . . ? C11A C1A B2A B6A -160.0(2) . . . . ? B3A C1A B2A B6A 23.2(4) . . . . ? B5A C1A B2A B6A 81.2(2) . . . . ? Co4A C1A B2A B6A -33.73(19) . . . . ? C11A C1A B2A B5A 118.8(2) . . . . ? B3A C1A B2A B5A -58.0(2) . . . . ? Co4A C1A B2A B5A -114.97(14) . . . . ? C11A C1A B2A Co4A -126.3(2) . . . . ? B3A C1A B2A Co4A 56.9(2) . . . . ? B5A C1A B2A Co4A 114.97(14) . . . . ? C41A Co4A B2A C1A 146.10(14) . . . . ? C42A Co4A B2A C1A 111.77(15) . . . . ? C43A Co4A B2A C1A 72.98(15) . . . . ? B7A Co4A B2A C1A -72.56(15) . . . . ? C40A Co4A B2A C1A 141.6(2) . . . . ? C44A Co4A B2A C1A 58.1(2) . . . . ? B10A Co4A B2A C1A -120.18(14) . . . . ? B6A Co4A B2A C1A -147.64(19) . . . . ? B3A Co4A B2A C1A -29.92(14) . . . . ? C41A Co4A B2A B9A -106.16(17) . . . . ? C1A Co4A B2A B9A 107.7(2) . . . . ? C42A Co4A B2A B9A -140.48(17) . . . . ? C43A Co4A B2A B9A -179.28(16) . . . . ? B7A Co4A B2A B9A 35.18(18) . . . . ? C40A Co4A B2A B9A -110.7(3) . . . . ? C44A Co4A B2A B9A 165.85(15) . . . . ? B10A Co4A B2A B9A -12.44(17) . . . . ? B6A Co4A B2A B9A -39.90(16) . . . . ? B3A Co4A B2A B9A 77.82(17) . . . . ? C41A Co4A B2A B6A -66.27(15) . . . . ? C1A Co4A B2A B6A 147.64(19) . . . . ? C42A Co4A B2A B6A -100.59(14) . . . . ? C43A Co4A B2A B6A -139.38(13) . . . . ? B7A Co4A B2A B6A 75.08(14) . . . . ? C40A Co4A B2A B6A -70.8(3) . . . . ? C44A Co4A B2A B6A -154.25(16) . . . . ? B10A Co4A B2A B6A 27.46(14) . . . . ? B3A Co4A B2A B6A 117.72(14) . . . . ? C41A Co4A B2A B5A -164.35(13) . . . . ? C1A Co4A B2A B5A 49.55(15) . . . . ? C42A Co4A B2A B5A 161.33(14) . . . . ? C43A Co4A B2A B5A 122.53(14) . . . . ? B7A Co4A B2A B5A -23.01(15) . . . . ? C40A Co4A B2A B5A -168.8(2) . . . . ? C44A Co4A B2A B5A 107.66(18) . . . . ? B10A Co4A B2A B5A -70.63(14) . . . . ? B6A Co4A B2A B5A -98.09(17) . . . . ? B3A Co4A B2A B5A 19.63(13) . . . . ? C11A C1A B3A C8A -137.3(2) . . . . ? B2A C1A B3A C8A 39.6(3) . . . . ? B5A C1A B3A C8A -19.1(2) . . . . ? Co4A C1A B3A C8A 96.42(19) . . . . ? C11A C1A B3A B7A 157.0(2) . . . . ? B2A C1A B3A B7A -26.2(4) . . . . ? B5A C1A B3A B7A -84.9(2) . . . . ? Co4A C1A B3A B7A 30.66(19) . . . . ? C11A C1A B3A B5A -118.1(2) . . . . ? B2A C1A B3A B5A 58.7(2) . . . . ? Co4A C1A B3A B5A 115.55(14) . . . . ? C11A C1A B3A Co4A 126.3(2) . . . . ? B2A C1A B3A Co4A -56.8(2) . . . . ? B5A C1A B3A Co4A -115.55(14) . . . . ? C41A Co4A B3A C1A -135.3(4) . . . . ? C42A Co4A B3A C1A -48.7(2) . . . . ? C43A Co4A B3A C1A -73.44(15) . . . . ? B7A Co4A B3A C1A 150.40(19) . . . . ? C40A Co4A B3A C1A -145.86(14) . . . . ? C44A Co4A B3A C1A -113.60(14) . . . . ? B10A Co4A B3A C1A 121.33(15) . . . . ? B6A Co4A B3A C1A 73.63(15) . . . . ? B2A Co4A B3A C1A 30.14(14) . . . . ? C41A Co4A B3A C8A 113.8(4) . . . . ? C1A Co4A B3A C8A -110.9(2) . . . . ? C42A Co4A B3A C8A -159.56(15) . . . . ? C43A Co4A B3A C8A 175.69(15) . . . . ? B7A Co4A B3A C8A 39.53(15) . . . . ? C40A Co4A B3A C8A 103.27(17) . . . . ? C44A Co4A B3A C8A 135.52(15) . . . . ? B10A Co4A B3A C8A 10.46(17) . . . . ? B6A Co4A B3A C8A -37.24(18) . . . . ? B2A Co4A B3A C8A -80.74(16) . . . . ? C41A Co4A B3A B7A 74.3(4) . . . . ? C1A Co4A B3A B7A -150.40(19) . . . . ? C42A Co4A B3A B7A 160.91(16) . . . . ? C43A Co4A B3A B7A 136.16(13) . . . . ? C40A Co4A B3A B7A 63.74(16) . . . . ? C44A Co4A B3A B7A 95.99(13) . . . . ? B10A Co4A B3A B7A -29.07(14) . . . . ? B6A Co4A B3A B7A -76.77(14) . . . . ? B2A Co4A B3A B7A -120.27(14) . . . . ? C41A Co4A B3A B5A 174.4(4) . . . . ? C1A Co4A B3A B5A -50.23(15) . . . . ? C42A Co4A B3A B5A -98.92(18) . . . . ? C43A Co4A B3A B5A -123.67(13) . . . . ? B7A Co4A B3A B5A 100.18(17) . . . . ? C40A Co4A B3A B5A 163.91(12) . . . . ? C44A Co4A B3A B5A -163.83(13) . . . . ? B10A Co4A B3A B5A 71.10(14) . . . . ? B6A Co4A B3A B5A 23.40(15) . . . . ? B2A Co4A B3A B5A -20.09(13) . . . . ? C11A C1A B5A B11A 176.5(2) . . . . ? B3A C1A B5A B11A 65.0(3) . . . . ? B2A C1A B5A B11A -67.9(3) . . . . ? Co4A C1A B5A B11A -1.2(3) . . . . ? C11A C1A B5A C8A 127.5(2) . . . . ? B3A C1A B5A C8A 15.99(17) . . . . ? B2A C1A B5A C8A -116.92(19) . . . . ? Co4A C1A B5A C8A -50.24(18) . . . . ? C11A C1A B5A B9A -129.1(2) . . . . ? B3A C1A B5A B9A 119.3(2) . . . . ? B2A C1A B5A B9A -13.57(19) . . . . ? Co4A C1A B5A B9A 53.10(19) . . . . ? C11A C1A B5A B3A 111.5(3) . . . . ? B2A C1A B5A B3A -132.9(2) . . . . ? Co4A C1A B5A B3A -66.24(15) . . . . ? C11A C1A B5A B2A -115.5(3) . . . . ? B3A C1A B5A B2A 132.9(2) . . . . ? Co4A C1A B5A B2A 66.68(15) . . . . ? C8A B3A B5A C1A 160.1(2) . . . . ? B7A B3A B5A C1A 118.3(2) . . . . ? Co4A B3A B5A C1A 54.46(14) . . . . ? C1A B3A B5A B11A -138.3(2) . . . . ? C8A B3A B5A B11A 21.81(17) . . . . ? B7A B3A B5A B11A -19.9(2) . . . . ? Co4A B3A B5A B11A -83.84(17) . . . . ? C1A B3A B5A C8A -160.1(2) . . . . ? B7A B3A B5A C8A -41.76(16) . . . . ? Co4A B3A B5A C8A -105.65(15) . . . . ? C1A B3A B5A B9A -78.9(2) . . . . ? C8A B3A B5A B9A 81.2(2) . . . . ? B7A B3A B5A B9A 39.5(3) . . . . ? Co4A B3A B5A B9A -24.4(2) . . . . ? C1A B3A B5A B2A -33.03(15) . . . . ? C8A B3A B5A B2A 127.07(18) . . . . ? B7A B3A B5A B2A 85.31(18) . . . . ? Co4A B3A B5A B2A 21.42(14) . . . . ? B9A B2A B5A C1A -163.7(2) . . . . ? B6A B2A B5A C1A -119.5(2) . . . . ? Co4A B2A B5A C1A -54.66(14) . . . . ? C1A B2A B5A B11A 136.7(2) . . . . ? B9A B2A B5A B11A -27.05(18) . . . . ? B6A B2A B5A B11A 17.2(2) . . . . ? Co4A B2A B5A B11A 82.04(17) . . . . ? C1A B2A B5A C8A 78.5(2) . . . . ? B9A B2A B5A C8A -85.2(2) . . . . ? B6A B2A B5A C8A -41.0(2) . . . . ? Co4A B2A B5A C8A 23.8(2) . . . . ? C1A B2A B5A B9A 163.7(2) . . . . ? B6A B2A B5A B9A 44.28(17) . . . . ? Co4A B2A B5A B9A 109.08(17) . . . . ? C1A B2A B5A B3A 33.26(16) . . . . ? B9A B2A B5A B3A -130.48(19) . . . . ? B6A B2A B5A B3A -86.20(18) . . . . ? Co4A B2A B5A B3A -21.40(14) . . . . ? C1A B2A B6A B12A -75.0(3) . . . . ? B9A B2A B6A B12A 26.07(19) . . . . ? B5A B2A B6A B12A -18.1(2) . . . . ? Co4A B2A B6A B12A -108.54(19) . . . . ? C1A B2A B6A B10A -6.2(3) . . . . ? B9A B2A B6A B10A 94.9(2) . . . . ? B5A B2A B6A B10A 50.7(2) . . . . ? Co4A B2A B6A B10A -39.71(18) . . . . ? C1A B2A B6A B9A -101.1(2) . . . . ? B5A B2A B6A B9A -44.17(16) . . . . ? Co4A B2A B6A B9A -134.61(16) . . . . ? C1A B2A B6A Co4A 33.51(19) . . . . ? B9A B2A B6A Co4A 134.61(16) . . . . ? B5A B2A B6A Co4A 90.44(14) . . . . ? C41A Co4A B6A B12A -128.12(19) . . . . ? C1A Co4A B6A B12A 85.18(19) . . . . ? C42A Co4A B6A B12A -167.78(18) . . . . ? C43A Co4A B6A B12A 174.20(16) . . . . ? B7A Co4A B6A B12A -3.11(19) . . . . ? C40A Co4A B6A B12A -98.38(19) . . . . ? C44A Co4A B6A B12A -115.8(3) . . . . ? B10A Co4A B6A B12A -35.64(17) . . . . ? B2A Co4A B6A B12A 106.4(2) . . . . ? B3A Co4A B6A B12A 45.0(2) . . . . ? C41A Co4A B6A B10A -92.48(14) . . . . ? C1A Co4A B6A B10A 120.82(14) . . . . ? C42A Co4A B6A B10A -132.13(14) . . . . ? C43A Co4A B6A B10A -150.16(15) . . . . ? B7A Co4A B6A B10A 32.53(14) . . . . ? C40A Co4A B6A B10A -62.74(15) . . . . ? C44A Co4A B6A B10A -80.1(3) . . . . ? B2A Co4A B6A B10A 142.05(18) . . . . ? B3A Co4A B6A B10A 80.67(14) . . . . ? C41A Co4A B6A B9A 166.48(18) . . . . ? C1A Co4A B6A B9A 19.78(17) . . . . ? C42A Co4A B6A B9A 126.83(17) . . . . ? C43A Co4A B6A B9A 108.80(19) . . . . ? B7A Co4A B6A B9A -68.51(18) . . . . ? C40A Co4A B6A B9A -163.78(15) . . . . ? C44A Co4A B6A B9A 178.8(2) . . . . ? B10A Co4A B6A B9A -101.0(2) . . . . ? B2A Co4A B6A B9A 41.01(16) . . . . ? B3A Co4A B6A B9A -20.37(19) . . . . ? C41A Co4A B6A B2A 125.47(14) . . . . ? C1A Co4A B6A B2A -21.23(13) . . . . ? C42A Co4A B6A B2A 85.82(14) . . . . ? C43A Co4A B6A B2A 67.80(19) . . . . ? B7A Co4A B6A B2A -109.51(14) . . . . ? C40A Co4A B6A B2A 155.22(13) . . . . ? C44A Co4A B6A B2A 137.8(2) . . . . ? B10A Co4A B6A B2A -142.05(18) . . . . ? B3A Co4A B6A B2A -61.38(14) . . . . ? C1A B3A B7A C8A 102.8(2) . . . . ? B5A B3A B7A C8A 43.28(16) . . . . ? Co4A B3A B7A C8A 133.63(16) . . . . ? C1A B3A B7A B13A 79.9(3) . . . . ? C8A B3A B7A B13A -22.93(18) . . . . ? B5A B3A B7A B13A 20.3(2) . . . . ? Co4A B3A B7A B13A 110.70(19) . . . . ? C1A B3A B7A B10A 11.9(3) . . . . ? C8A B3A B7A B10A -90.9(2) . . . . ? B5A B3A B7A B10A -47.6(2) . . . . ? Co4A B3A B7A B10A 42.70(18) . . . . ? C1A B3A B7A Co4A -30.8(2) . . . . ? C8A B3A B7A Co4A -133.63(16) . . . . ? B5A B3A B7A Co4A -90.35(14) . . . . ? C41A Co4A B7A C8A 156.31(14) . . . . ? C1A Co4A B7A C8A -21.14(16) . . . . ? C42A Co4A B7A C8A -175.9(3) . . . . ? C43A Co4A B7A C8A -110.87(18) . . . . ? C40A Co4A B7A C8A -173.50(15) . . . . ? C44A Co4A B7A C8A -134.20(15) . . . . ? B10A Co4A B7A C8A 99.1(2) . . . . ? B6A Co4A B7A C8A 66.57(17) . . . . ? B2A Co4A B7A C8A 19.03(18) . . . . ? B3A Co4A B7A C8A -40.52(15) . . . . ? C41A Co4A B7A B13A 92.8(2) . . . . ? C1A Co4A B7A B13A -84.62(19) . . . . ? C42A Co4A B7A B13A 120.7(3) . . . . ? C43A Co4A B7A B13A -174.34(16) . . . . ? C40A Co4A B7A B13A 123.03(18) . . . . ? C44A Co4A B7A B13A 162.33(17) . . . . ? B10A Co4A B7A B13A 35.61(17) . . . . ? B6A Co4A B7A B13A 3.09(19) . . . . ? B2A Co4A B7A B13A -44.4(2) . . . . ? B3A Co4A B7A B13A -104.0(2) . . . . ? C41A Co4A B7A B10A 57.22(17) . . . . ? C1A Co4A B7A B10A -120.23(14) . . . . ? C42A Co4A B7A B10A 85.1(4) . . . . ? C43A Co4A B7A B10A 150.05(15) . . . . ? C40A Co4A B7A B10A 87.41(14) . . . . ? C44A Co4A B7A B10A 126.72(13) . . . . ? B6A Co4A B7A B10A -32.52(14) . . . . ? B2A Co4A B7A B10A -80.05(15) . . . . ? B3A Co4A B7A B10A -139.61(19) . . . . ? C41A Co4A B7A B3A -163.17(13) . . . . ? C1A Co4A B7A B3A 19.38(13) . . . . ? C42A Co4A B7A B3A -135.3(3) . . . . ? C43A Co4A B7A B3A -70.35(18) . . . . ? C40A Co4A B7A B3A -132.98(13) . . . . ? C44A Co4A B7A B3A -93.68(13) . . . . ? B10A Co4A B7A B3A 139.61(19) . . . . ? B6A Co4A B7A B3A 107.08(14) . . . . ? B2A Co4A B7A B3A 59.55(14) . . . . ? B13A B7A C8A C81A -105.3(2) . . . . ? B10A B7A C8A C81A -145.6(2) . . . . ? B3A B7A C8A C81A 99.8(2) . . . . ? Co4A B7A C8A C81A 144.55(19) . . . . ? B10A B7A C8A B13A -40.23(18) . . . . ? B3A B7A C8A B13A -154.9(2) . . . . ? Co4A B7A C8A B13A -110.13(18) . . . . ? B13A B7A C8A B11A 39.41(19) . . . . ? B10A B7A C8A B11A -0.8(3) . . . . ? B3A B7A C8A B11A -115.5(2) . . . . ? Co4A B7A C8A B11A -70.7(2) . . . . ? B13A B7A C8A B3A 154.9(2) . . . . ? B10A B7A C8A B3A 114.7(2) . . . . ? Co4A B7A C8A B3A 44.78(15) . . . . ? B13A B7A C8A B5A 105.5(2) . . . . ? B10A B7A C8A B5A 65.3(2) . . . . ? B3A B7A C8A B5A -49.37(18) . . . . ? Co4A B7A C8A B5A -4.6(2) . . . . ? C1A B3A C8A C81A 133.4(2) . . . . ? B7A B3A C8A C81A -115.9(2) . . . . ? B5A B3A C8A C81A 114.8(2) . . . . ? Co4A B3A C8A C81A -158.26(17) . . . . ? C1A B3A C8A B13A -84.8(3) . . . . ? B7A B3A C8A B13A 26.0(2) . . . . ? B5A B3A C8A B13A -103.4(2) . . . . ? Co4A B3A C8A B13A -16.4(3) . . . . ? C1A B3A C8A B11A -8.3(3) . . . . ? B7A B3A C8A B11A 102.5(2) . . . . ? B5A B3A C8A B11A -26.9(2) . . . . ? Co4A B3A C8A B11A 60.1(2) . . . . ? C1A B3A C8A B7A -110.7(2) . . . . ? B5A B3A C8A B7A -129.37(18) . . . . ? Co4A B3A C8A B7A -42.38(15) . . . . ? C1A B3A C8A B5A 18.6(2) . . . . ? B7A B3A C8A B5A 129.37(18) . . . . ? Co4A B3A C8A B5A 86.99(16) . . . . ? C1A B5A C8A C81A -116.3(2) . . . . ? B11A B5A C8A C81A 104.7(2) . . . . ? B9A B5A C8A C81A 139.7(2) . . . . ? B3A B5A C8A C81A -101.4(2) . . . . ? B2A B5A C8A C81A -163.8(2) . . . . ? C1A B5A C8A B13A 100.6(2) . . . . ? B11A B5A C8A B13A -38.33(19) . . . . ? B9A B5A C8A B13A -3.3(2) . . . . ? B3A B5A C8A B13A 115.5(2) . . . . ? B2A B5A C8A B13A 53.1(3) . . . . ? C1A B5A C8A B11A 138.9(2) . . . . ? B9A B5A C8A B11A 34.99(17) . . . . ? B3A B5A C8A B11A 153.9(2) . . . . ? B2A B5A C8A B11A 91.4(2) . . . . ? C1A B5A C8A B7A 33.3(2) . . . . ? B11A B5A C8A B7A -105.6(2) . . . . ? B9A B5A C8A B7A -70.6(2) . . . . ? B3A B5A C8A B7A 48.24(17) . . . . ? B2A B5A C8A B7A -14.2(3) . . . . ? C1A B5A C8A B3A -14.93(16) . . . . ? B11A B5A C8A B3A -153.9(2) . . . . ? B9A B5A C8A B3A -118.87(19) . . . . ? B2A B5A C8A B3A -62.4(2) . . . . ? B12A B6A B9A B11A -39.17(18) . . . . ? B10A B6A B9A B11A -0.4(2) . . . . ? B2A B6A B9A B11A 113.2(2) . . . . ? Co4A B6A B9A B11A 69.3(2) . . . . ? B10A B6A B9A B12A 38.81(18) . . . . ? B2A B6A B9A B12A 152.4(2) . . . . ? Co4A B6A B9A B12A 108.52(18) . . . . ? B12A B6A B9A B2A -152.4(2) . . . . ? B10A B6A B9A B2A -113.6(2) . . . . ? Co4A B6A B9A B2A -43.85(16) . . . . ? B12A B6A B9A B5A -102.0(2) . . . . ? B10A B6A B9A B5A -63.2(2) . . . . ? B2A B6A B9A B5A 50.41(18) . . . . ? Co4A B6A B9A B5A 6.6(2) . . . . ? C1A B2A B9A B11A 16.1(3) . . . . ? B6A B2A B9A B11A -95.3(2) . . . . ? B5A B2A B9A B11A 30.9(2) . . . . ? Co4A B2A B9A B11A -52.7(3) . . . . ? C1A B2A B9A B12A 85.2(3) . . . . ? B6A B2A B9A B12A -26.19(19) . . . . ? B5A B2A B9A B12A 100.0(2) . . . . ? Co4A B2A B9A B12A 16.4(3) . . . . ? C1A B2A B9A B6A 111.4(2) . . . . ? B5A B2A B9A B6A 126.22(19) . . . . ? Co4A B2A B9A B6A 42.63(15) . . . . ? C1A B2A B9A B5A -14.8(2) . . . . ? B6A B2A B9A B5A -126.22(19) . . . . ? Co4A B2A B9A B5A -83.59(16) . . . . ? C1A B5A B9A B11A -136.2(2) . . . . ? C8A B5A B9A B11A -34.15(16) . . . . ? B3A B5A B9A B11A -87.7(2) . . . . ? B2A B5A B9A B11A -148.4(2) . . . . ? C1A B5A B9A B12A -98.0(2) . . . . ? B11A B5A B9A B12A 38.20(19) . . . . ? C8A B5A B9A B12A 4.1(2) . . . . ? B3A B5A B9A B12A -49.5(3) . . . . ? B2A B5A B9A B12A -110.2(2) . . . . ? C1A B5A B9A B6A -35.4(2) . . . . ? B11A B5A B9A B6A 100.7(2) . . . . ? C8A B5A B9A B6A 66.6(2) . . . . ? B3A B5A B9A B6A 13.0(3) . . . . ? B2A B5A B9A B6A -47.70(18) . . . . ? C1A B5A B9A B2A 12.26(17) . . . . ? B11A B5A B9A B2A 148.4(2) . . . . ? C8A B5A B9A B2A 114.28(19) . . . . ? B3A B5A B9A B2A 60.7(2) . . . . ? C8A B7A B10A B6A -58.7(2) . . . . ? B13A B7A B10A B6A -97.7(2) . . . . ? B3A B7A B10A B6A 2.9(3) . . . . ? Co4A B7A B10A B6A 45.81(17) . . . . ? C8A B7A B10A B13A 38.97(18) . . . . ? B3A B7A B10A B13A 100.6(2) . . . . ? Co4A B7A B10A B13A 143.48(17) . . . . ? C8A B7A B10A B12A 4.7(2) . . . . ? B13A B7A B10A B12A -34.23(19) . . . . ? B3A B7A B10A B12A 66.4(3) . . . . ? Co4A B7A B10A B12A 109.25(18) . . . . ? C8A B7A B10A Co4A -104.50(17) . . . . ? B13A B7A B10A Co4A -143.48(17) . . . . ? B3A B7A B10A Co4A -42.87(18) . . . . ? B12A B6A B10A B7A 97.7(2) . . . . ? B9A B6A B10A B7A 59.4(3) . . . . ? B2A B6A B10A B7A -5.5(3) . . . . ? Co4A B6A B10A B7A -45.34(17) . . . . ? B12A B6A B10A B13A 34.23(18) . . . . ? B9A B6A B10A B13A -4.1(2) . . . . ? B2A B6A B10A B13A -68.9(3) . . . . ? Co4A B6A B10A B13A -108.80(17) . . . . ? B9A B6A B10A B12A -38.33(18) . . . . ? B2A B6A B10A B12A -103.1(2) . . . . ? Co4A B6A B10A B12A -143.03(16) . . . . ? B12A B6A B10A Co4A 143.03(16) . . . . ? B9A B6A B10A Co4A 104.70(17) . . . . ? B2A B6A B10A Co4A 39.88(18) . . . . ? C41A Co4A B10A B7A -136.43(14) . . . . ? C1A Co4A B10A B7A 67.55(15) . . . . ? C42A Co4A B10A B7A -158.27(14) . . . . ? C43A Co4A B10A B7A -109.4(3) . . . . ? C40A Co4A B10A B7A -96.12(13) . . . . ? C44A Co4A B10A B7A -72.54(16) . . . . ? B6A Co4A B10A B7A 134.23(18) . . . . ? B2A Co4A B10A B7A 106.25(14) . . . . ? B3A Co4A B10A B7A 29.69(14) . . . . ? C41A Co4A B10A B6A 89.33(14) . . . . ? C1A Co4A B10A B6A -66.68(15) . . . . ? C42A Co4A B10A B6A 67.50(17) . . . . ? C43A Co4A B10A B6A 116.3(3) . . . . ? B7A Co4A B10A B6A -134.23(18) . . . . ? C40A Co4A B10A B6A 129.65(13) . . . . ? C44A Co4A B10A B6A 153.23(13) . . . . ? B2A Co4A B10A B6A -27.98(14) . . . . ? B3A Co4A B10A B6A -104.55(14) . . . . ? C41A Co4A B10A B13A -170.38(18) . . . . ? C1A Co4A B10A B13A 33.6(2) . . . . ? C42A Co4A B10A B13A 167.79(16) . . . . ? C43A Co4A B10A B13A -143.4(2) . . . . ? B7A Co4A B10A B13A -33.94(16) . . . . ? C40A Co4A B10A B13A -130.06(18) . . . . ? C44A Co4A B10A B13A -106.48(18) . . . . ? B6A Co4A B10A B13A 100.3(2) . . . . ? B2A Co4A B10A B13A 72.31(18) . . . . ? B3A Co4A B10A B13A -4.26(18) . . . . ? C41A Co4A B10A B12A 123.86(18) . . . . ? C1A Co4A B10A B12A -32.2(2) . . . . ? C42A Co4A B10A B12A 102.02(19) . . . . ? C43A Co4A B10A B12A 150.9(2) . . . . ? B7A Co4A B10A B12A -99.7(2) . . . . ? C40A Co4A B10A B12A 164.17(17) . . . . ? C44A Co4A B10A B12A -172.25(15) . . . . ? B6A Co4A B10A B12A 34.52(16) . . . . ? B2A Co4A B10A B12A 6.55(18) . . . . ? B3A Co4A B10A B12A -70.02(18) . . . . ? C81A C8A B11A B9A -152.6(2) . . . . ? B13A C8A B11A B9A 99.2(2) . . . . ? B7A C8A B11A B9A 60.6(3) . . . . ? B3A C8A B11A B9A -12.7(3) . . . . ? B5A C8A B11A B9A -41.1(2) . . . . ? C81A C8A B11A B12A 143.4(2) . . . . ? B13A C8A B11A B12A 35.24(18) . . . . ? B7A C8A B11A B12A -3.4(3) . . . . ? B3A C8A B11A B12A -76.7(3) . . . . ? B5A C8A B11A B12A -105.1(2) . . . . ? C81A C8A B11A B13A 108.1(2) . . . . ? B7A C8A B11A B13A -38.67(19) . . . . ? B3A C8A B11A B13A -112.0(2) . . . . ? B5A C8A B11A B13A -140.39(19) . . . . ? C81A C8A B11A B5A -111.5(2) . . . . ? B13A C8A B11A B5A 140.39(19) . . . . ? B7A C8A B11A B5A 101.7(2) . . . . ? B3A C8A B11A B5A 28.4(2) . . . . ? B12A B9A B11A C8A -96.4(2) . . . . ? B6A B9A B11A C8A -57.9(3) . . . . ? B2A B9A B11A C8A 8.5(3) . . . . ? B5A B9A B11A C8A 41.5(2) . . . . ? B6A B9A B11A B12A 38.44(18) . . . . ? B2A B9A B11A B12A 104.9(2) . . . . ? B5A B9A B11A B12A 137.8(2) . . . . ? B12A B9A B11A B13A -33.73(18) . . . . ? B6A B9A B11A B13A 4.7(3) . . . . ? B2A B9A B11A B13A 71.1(3) . . . . ? B5A B9A B11A B13A 104.1(2) . . . . ? B12A B9A B11A B5A -137.8(2) . . . . ? B6A B9A B11A B5A -99.4(2) . . . . ? B2A B9A B11A B5A -33.0(2) . . . . ? C1A B5A B11A C8A -65.5(3) . . . . ? B9A B5A B11A C8A -137.7(2) . . . . ? B3A B5A B11A C8A -21.27(16) . . . . ? B2A B5A B11A C8A -111.15(19) . . . . ? C1A B5A B11A B9A 72.2(3) . . . . ? C8A B5A B11A B9A 137.7(2) . . . . ? B3A B5A B11A B9A 116.4(2) . . . . ? B2A B5A B11A B9A 26.52(18) . . . . ? C1A B5A B11A B12A 33.8(4) . . . . ? C8A B5A B11A B12A 99.3(2) . . . . ? B9A B5A B11A B12A -38.37(19) . . . . ? B3A B5A B11A B12A 78.0(2) . . . . ? B2A B5A B11A B12A -11.9(2) . . . . ? C1A B5A B11A B13A -30.2(4) . . . . ? C8A B5A B11A B13A 35.30(17) . . . . ? B9A B5A B11A B13A -102.4(2) . . . . ? B3A B5A B11A B13A 14.0(2) . . . . ? B2A B5A B11A B13A -75.9(2) . . . . ? B10A B6A B12A B9A -137.0(2) . . . . ? B2A B6A B12A B9A -26.05(19) . . . . ? Co4A B6A B12A B9A -99.65(19) . . . . ? B10A B6A B12A B13A -34.90(19) . . . . ? B9A B6A B12A B13A 102.1(2) . . . . ? B2A B6A B12A B13A 76.0(3) . . . . ? Co4A B6A B12A B13A 2.4(3) . . . . ? B10A B6A B12A B11A -98.8(2) . . . . ? B9A B6A B12A B11A 38.21(18) . . . . ? B2A B6A B12A B11A 12.2(3) . . . . ? Co4A B6A B12A B11A -61.4(2) . . . . ? B9A B6A B12A B10A 137.0(2) . . . . ? B2A B6A B12A B10A 110.9(2) . . . . ? Co4A B6A B12A B10A 37.32(17) . . . . ? B11A B9A B12A B6A 136.4(2) . . . . ? B2A B9A B12A B6A 26.8(2) . . . . ? B5A B9A B12A B6A 98.7(2) . . . . ? B11A B9A B12A B13A 34.06(19) . . . . ? B6A B9A B12A B13A -102.3(2) . . . . ? B2A B9A B12A B13A -75.5(3) . . . . ? B5A B9A B12A B13A -3.6(3) . . . . ? B6A B9A B12A B11A -136.4(2) . . . . ? B2A B9A B12A B11A -109.6(2) . . . . ? B5A B9A B12A B11A -37.69(18) . . . . ? B11A B9A B12A B10A 97.9(2) . . . . ? B6A B9A B12A B10A -38.49(18) . . . . ? B2A B9A B12A B10A -11.7(3) . . . . ? B5A B9A B12A B10A 60.2(2) . . . . ? C8A B11A B12A B6A 69.1(2) . . . . ? B9A B11A B12A B6A -39.00(18) . . . . ? B13A B11A B12A B6A 103.6(2) . . . . ? B5A B11A B12A B6A 0.9(3) . . . . ? C8A B11A B12A B9A 108.1(2) . . . . ? B13A B11A B12A B9A 142.6(2) . . . . ? B5A B11A B12A B9A 39.90(19) . . . . ? C8A B11A B12A B13A -34.57(18) . . . . ? B9A B11A B12A B13A -142.6(2) . . . . ? B5A B11A B12A B13A -102.7(2) . . . . ? C8A B11A B12A B10A 6.1(2) . . . . ? B9A B11A B12A B10A -101.9(2) . . . . ? B13A B11A B12A B10A 40.70(18) . . . . ? B5A B11A B12A B10A -62.0(2) . . . . ? B7A B10A B12A B6A -107.5(2) . . . . ? B13A B10A B12A B6A -141.6(2) . . . . ? Co4A B10A B12A B6A -37.20(16) . . . . ? B7A B10A B12A B9A -68.7(2) . . . . ? B6A B10A B12A B9A 38.78(18) . . . . ? B13A B10A B12A B9A -102.8(2) . . . . ? Co4A B10A B12A B9A 1.6(2) . . . . ? B7A B10A B12A B13A 34.09(19) . . . . ? B6A B10A B12A B13A 141.6(2) . . . . ? Co4A B10A B12A B13A 104.41(19) . . . . ? B7A B10A B12A B11A -6.7(3) . . . . ? B6A B10A B12A B11A 100.8(2) . . . . ? B13A B10A B12A B11A -40.84(18) . . . . ? Co4A B10A B12A B11A 63.6(2) . . . . ? C81A C8A B13A B7A 113.3(2) . . . . ? B11A C8A B13A B7A -139.4(2) . . . . ? B3A C8A B13A B7A -26.6(2) . . . . ? B5A C8A B13A B7A -102.2(2) . . . . ? C81A C8A B13A B12A -143.2(2) . . . . ? B11A C8A B13A B12A -35.82(18) . . . . ? B7A C8A B13A B12A 103.5(2) . . . . ? B3A C8A B13A B12A 77.0(3) . . . . ? B5A C8A B13A B12A 1.3(3) . . . . ? C81A C8A B13A B10A 153.2(2) . . . . ? B11A C8A B13A B10A -99.5(2) . . . . ? B7A C8A B13A B10A 39.88(18) . . . . ? B3A C8A B13A B10A 13.3(3) . . . . ? B5A C8A B13A B10A -62.3(2) . . . . ? C81A C8A B13A B11A -107.3(2) . . . . ? B7A C8A B13A B11A 139.4(2) . . . . ? B3A C8A B13A B11A 112.8(2) . . . . ? B5A C8A B13A B11A 37.16(18) . . . . ? B10A B7A B13A C8A 134.6(2) . . . . ? B3A B7A B13A C8A 22.83(18) . . . . ? Co4A B7A B13A C8A 97.03(18) . . . . ? C8A B7A B13A B12A -99.4(2) . . . . ? B10A B7A B13A B12A 35.25(19) . . . . ? B3A B7A B13A B12A -76.6(2) . . . . ? Co4A B7A B13A B12A -2.4(3) . . . . ? C8A B7A B13A B10A -134.6(2) . . . . ? B3A B7A B13A B10A -111.8(2) . . . . ? Co4A B7A B13A B10A -37.61(17) . . . . ? C8A B7A B13A B11A -35.47(17) . . . . ? B10A B7A B13A B11A 99.2(2) . . . . ? B3A B7A B13A B11A -12.6(3) . . . . ? Co4A B7A B13A B11A 61.6(2) . . . . ? B6A B12A B13A C8A -63.6(2) . . . . ? B9A B12A B13A C8A 1.5(3) . . . . ? B11A B12A B13A C8A 35.05(18) . . . . ? B10A B12A B13A C8A -98.5(2) . . . . ? B6A B12A B13A B7A -0.1(3) . . . . ? B9A B12A B13A B7A 65.0(3) . . . . ? B11A B12A B13A B7A 98.6(2) . . . . ? B10A B12A B13A B7A -35.02(19) . . . . ? B6A B12A B13A B10A 34.94(19) . . . . ? B9A B12A B13A B10A 100.0(2) . . . . ? B11A B12A B13A B10A 133.6(2) . . . . ? B6A B12A B13A B11A -98.6(2) . . . . ? B9A B12A B13A B11A -33.58(19) . . . . ? B10A B12A B13A B11A -133.6(2) . . . . ? B7A B10A B13A C8A -39.69(18) . . . . ? B6A B10A B13A C8A 67.8(2) . . . . ? B12A B10A B13A C8A 101.9(2) . . . . ? Co4A B10A B13A C8A -3.5(2) . . . . ? B6A B10A B13A B7A 107.5(2) . . . . ? B12A B10A B13A B7A 141.6(2) . . . . ? Co4A B10A B13A B7A 36.21(16) . . . . ? B7A B10A B13A B12A -141.6(2) . . . . ? B6A B10A B13A B12A -34.09(18) . . . . ? Co4A B10A B13A B12A -105.41(19) . . . . ? B7A B10A B13A B11A -100.7(2) . . . . ? B6A B10A B13A B11A 6.8(2) . . . . ? B12A B10A B13A B11A 40.91(18) . . . . ? Co4A B10A B13A B11A -64.5(2) . . . . ? B9A B11A B13A C8A -106.2(2) . . . . ? B12A B11A B13A C8A -140.1(2) . . . . ? B5A B11A B13A C8A -37.92(18) . . . . ? C8A B11A B13A B7A 36.01(18) . . . . ? B9A B11A B13A B7A -70.1(2) . . . . ? B12A B11A B13A B7A -104.1(2) . . . . ? B5A B11A B13A B7A -1.9(3) . . . . ? C8A B11A B13A B12A 140.1(2) . . . . ? B9A B11A B13A B12A 33.94(19) . . . . ? B5A B11A B13A B12A 102.2(2) . . . . ? C8A B11A B13A B10A 99.0(2) . . . . ? B9A B11A B13A B10A -7.2(2) . . . . ? B12A B11A B13A B10A -41.11(18) . . . . ? B5A B11A B13A B10A 61.1(2) . . . . ? C41A Co4A C40A C48A 126.5(3) . . . . ? C1A Co4A C40A C48A -111.2(3) . . . . ? C42A Co4A C40A C48A 165.4(2) . . . . ? C43A Co4A C40A C48A -150.7(2) . . . . ? B7A Co4A C40A C48A -13.9(2) . . . . ? C44A Co4A C40A C48A -113.8(3) . . . . ? B10A Co4A C40A C48A 34.7(2) . . . . ? B6A Co4A C40A C48A 76.5(2) . . . . ? B2A Co4A C40A C48A 132.7(3) . . . . ? B3A Co4A C40A C48A -57.4(3) . . . . ? C41A Co4A C40A C44A -119.6(2) . . . . ? C1A Co4A C40A C44A 2.7(3) . . . . ? C42A Co4A C40A C44A -80.82(15) . . . . ? C43A Co4A C40A C44A -36.90(13) . . . . ? B7A Co4A C40A C44A 99.93(14) . . . . ? B10A Co4A C40A C44A 148.48(14) . . . . ? B6A Co4A C40A C44A -169.71(13) . . . . ? B2A Co4A C40A C44A -113.4(3) . . . . ? B3A Co4A C40A C44A 56.39(17) . . . . ? C1A Co4A C40A C41A 122.3(2) . . . . ? C42A Co4A C40A C41A 38.81(15) . . . . ? C43A Co4A C40A C41A 82.72(16) . . . . ? B7A Co4A C40A C41A -140.44(15) . . . . ? C44A Co4A C40A C41A 119.6(2) . . . . ? B10A Co4A C40A C41A -91.90(16) . . . . ? B6A Co4A C40A C41A -50.09(18) . . . . ? B2A Co4A C40A C41A 6.2(3) . . . . ? B3A Co4A C40A C41A 176.01(15) . . . . ? C48A C40A C41A C42A 175.9(2) . . . . ? C44A C40A C41A C42A -2.9(3) . . . . ? Co4A C40A C41A C42A -62.04(17) . . . . ? C48A C40A C41A Co4A -122.1(3) . . . . ? C44A C40A C41A Co4A 59.17(16) . . . . ? C1A Co4A C41A C42A -16.8(2) . . . . ? C43A Co4A C41A C42A 37.52(14) . . . . ? B7A Co4A C41A C42A 167.80(15) . . . . ? C40A Co4A C41A C42A 117.1(2) . . . . ? C44A Co4A C41A C42A 80.52(15) . . . . ? B10A Co4A C41A C42A -153.07(15) . . . . ? B6A Co4A C41A C42A -104.51(15) . . . . ? B2A Co4A C41A C42A -60.22(17) . . . . ? B3A Co4A C41A C42A 103.9(4) . . . . ? C1A Co4A C41A C40A -133.96(18) . . . . ? C42A Co4A C41A C40A -117.1(2) . . . . ? C43A Co4A C41A C40A -79.60(15) . . . . ? B7A Co4A C41A C40A 50.69(18) . . . . ? C44A Co4A C41A C40A -36.59(13) . . . . ? B10A Co4A C41A C40A 89.82(15) . . . . ? B6A Co4A C41A C40A 138.38(15) . . . . ? B2A Co4A C41A C40A -177.33(14) . . . . ? B3A Co4A C41A C40A -13.3(5) . . . . ? C40A C41A C42A C43A 4.0(3) . . . . ? Co4A C41A C42A C43A -60.11(17) . . . . ? C40A C41A C42A Co4A 64.13(17) . . . . ? C1A Co4A C42A C41A 170.41(14) . . . . ? C43A Co4A C42A C41A -119.2(2) . . . . ? B7A Co4A C42A C41A -36.1(4) . . . . ? C40A Co4A C42A C41A -38.68(14) . . . . ? C44A Co4A C42A C41A -81.42(15) . . . . ? B10A Co4A C42A C41A 34.96(19) . . . . ? B6A Co4A C42A C41A 79.70(16) . . . . ? B2A Co4A C42A C41A 129.34(15) . . . . ? B3A Co4A C42A C41A -157.72(16) . . . . ? C41A Co4A C42A C43A 119.2(2) . . . . ? C1A Co4A C42A C43A -70.43(16) . . . . ? B7A Co4A C42A C43A 83.0(4) . . . . ? C40A Co4A C42A C43A 80.48(15) . . . . ? C44A Co4A C42A C43A 37.74(14) . . . . ? B10A Co4A C42A C43A 154.11(15) . . . . ? B6A Co4A C42A C43A -161.15(16) . . . . ? B2A Co4A C42A C43A -111.50(16) . . . . ? B3A Co4A C42A C43A -38.6(2) . . . . ? C41A C42A C43A C44A -3.6(3) . . . . ? Co4A C42A C43A C44A -62.91(17) . . . . ? C41A C42A C43A Co4A 59.29(17) . . . . ? C41A Co4A C43A C42A -37.69(16) . . . . ? C1A Co4A C43A C42A 115.80(16) . . . . ? B7A Co4A C43A C42A -155.68(17) . . . . ? C40A Co4A C43A C42A -81.53(16) . . . . ? C44A Co4A C43A C42A -118.1(2) . . . . ? B10A Co4A C43A C42A -67.0(3) . . . . ? B6A Co4A C43A C42A 28.1(2) . . . . ? B2A Co4A C43A C42A 75.53(17) . . . . ? B3A Co4A C43A C42A 155.87(16) . . . . ? C41A Co4A C43A C44A 80.36(15) . . . . ? C1A Co4A C43A C44A -126.14(15) . . . . ? C42A Co4A C43A C44A 118.1(2) . . . . ? B7A Co4A C43A C44A -37.6(2) . . . . ? C40A Co4A C43A C44A 36.53(14) . . . . ? B10A Co4A C43A C44A 51.0(3) . . . . ? B6A Co4A C43A C44A 146.18(16) . . . . ? B2A Co4A C43A C44A -166.41(14) . . . . ? B3A Co4A C43A C44A -86.07(16) . . . . ? C42A C43A C44A C45A -179.3(2) . . . . ? Co4A C43A C44A C45A 120.2(3) . . . . ? C42A C43A C44A C40A 1.8(3) . . . . ? Co4A C43A C44A C40A -58.62(16) . . . . ? C42A C43A C44A Co4A 60.44(16) . . . . ? C48A C40A C44A C45A 2.7(3) . . . . ? C41A C40A C44A C45A -178.4(2) . . . . ? Co4A C40A C44A C45A -122.1(2) . . . . ? C48A C40A C44A C43A -178.3(2) . . . . ? C41A C40A C44A C43A 0.6(3) . . . . ? Co4A C40A C44A C43A 56.93(16) . . . . ? C48A C40A C44A Co4A 124.8(2) . . . . ? C41A C40A C44A Co4A -56.29(16) . . . . ? C41A Co4A C44A C45A 150.3(2) . . . . ? C1A Co4A C44A C45A -65.9(2) . . . . ? C42A Co4A C44A C45A -165.6(2) . . . . ? C43A Co4A C44A C45A -127.2(3) . . . . ? B7A Co4A C44A C45A 26.7(2) . . . . ? C40A Co4A C44A C45A 112.7(3) . . . . ? B10A Co4A C44A C45A 73.4(2) . . . . ? B6A Co4A C44A C45A 136.9(3) . . . . ? B2A Co4A C44A C45A -104.5(2) . . . . ? B3A Co4A C44A C45A -24.0(2) . . . . ? C41A Co4A C44A C43A -82.46(16) . . . . ? C1A Co4A C44A C43A 61.28(16) . . . . ? C42A Co4A C44A C43A -38.34(15) . . . . ? B7A Co4A C44A C43A 153.92(15) . . . . ? C40A Co4A C44A C43A -120.1(2) . . . . ? B10A Co4A C44A C43A -159.34(15) . . . . ? B6A Co4A C44A C43A -95.9(3) . . . . ? B2A Co4A C44A C43A 22.7(2) . . . . ? B3A Co4A C44A C43A 103.22(15) . . . . ? C41A Co4A C44A C40A 37.61(14) . . . . ? C1A Co4A C44A C40A -178.65(13) . . . . ? C42A Co4A C44A C40A 81.73(15) . . . . ? C43A Co4A C44A C40A 120.1(2) . . . . ? B7A Co4A C44A C40A -86.01(15) . . . . ? B10A Co4A C44A C40A -39.28(17) . . . . ? B6A Co4A C44A C40A 24.2(3) . . . . ? B2A Co4A C44A C40A 142.80(17) . . . . ? B3A Co4A C44A C40A -136.71(14) . . . . ? C43A C44A C45A C46A 177.7(2) . . . . ? C40A C44A C45A C46A -3.5(3) . . . . ? Co4A C44A C45A C46A -90.0(3) . . . . ? C44A C45A C46A C47A 1.5(3) . . . . ? C45A C46A C47A C48A 1.5(4) . . . . ? C46A C47A C48A C40A -2.4(4) . . . . ? C44A C40A C48A C47A 0.3(3) . . . . ? C41A C40A C48A C47A -178.3(2) . . . . ? Co4A C40A C48A C47A 89.3(3) . . . . ? C41B Co4B C1B C11B 44.8(3) . . . . ? C42B Co4B C1B C11B 34.0(2) . . . . ? C43B Co4B C1B C11B -3.0(2) . . . . ? B7B Co4B C1B C11B 133.6(2) . . . . ? B10B Co4B C1B C11B 178.2(2) . . . . ? C40B Co4B C1B C11B -39.8(3) . . . . ? C44B Co4B C1B C11B -37.3(2) . . . . ? B6B Co4B C1B C11B -138.9(2) . . . . ? B3B Co4B C1B C11B 111.0(3) . . . . ? B2B Co4B C1B C11B -115.4(3) . . . . ? C41B Co4B C1B B2B 160.21(18) . . . . ? C42B Co4B C1B B2B 149.34(15) . . . . ? C43B Co4B C1B B2B 112.36(15) . . . . ? B7B Co4B C1B B2B -111.04(16) . . . . ? B10B Co4B C1B B2B -66.46(17) . . . . ? C40B Co4B C1B B2B 75.5(2) . . . . ? C44B Co4B C1B B2B 78.11(16) . . . . ? B6B Co4B C1B B2B -23.54(16) . . . . ? B3B Co4B C1B B2B -133.6(2) . . . . ? C41B Co4B C1B B3B -66.2(2) . . . . ? C42B Co4B C1B B3B -77.02(16) . . . . ? C43B Co4B C1B B3B -114.01(15) . . . . ? B7B Co4B C1B B3B 22.60(16) . . . . ? B10B Co4B C1B B3B 67.17(17) . . . . ? C40B Co4B C1B B3B -150.8(2) . . . . ? C44B Co4B C1B B3B -148.26(14) . . . . ? B6B Co4B C1B B3B 110.09(16) . . . . ? B2B Co4B C1B B3B 133.6(2) . . . . ? C41B Co4B C1B B5B -131.81(19) . . . . ? C42B Co4B C1B B5B -142.68(16) . . . . ? C43B Co4B C1B B5B -179.67(16) . . . . ? B7B Co4B C1B B5B -43.06(17) . . . . ? B10B Co4B C1B B5B 1.51(19) . . . . ? C40B Co4B C1B B5B 143.52(19) . . . . ? C44B Co4B C1B B5B 146.09(15) . . . . ? B6B Co4B C1B B5B 44.44(17) . . . . ? B3B Co4B C1B B5B -65.66(18) . . . . ? B2B Co4B C1B B5B 67.98(19) . . . . ? C11B C1B B2B B9B -135.6(2) . . . . ? B3B C1B B2B B9B 41.3(3) . . . . ? B5B C1B B2B B9B -15.9(2) . . . . ? Co4B C1B B2B B9B 99.0(2) . . . . ? C11B C1B B2B B6B 158.6(2) . . . . ? B3B C1B B2B B6B -24.5(4) . . . . ? B5B C1B B2B B6B -81.7(2) . . . . ? Co4B C1B B2B B6B 33.1(2) . . . . ? C11B C1B B2B B5B -119.7(2) . . . . ? B3B C1B B2B B5B 57.2(2) . . . . ? Co4B C1B B2B B5B 114.84(14) . . . . ? C11B C1B B2B Co4B 125.4(2) . . . . ? B3B C1B B2B Co4B -57.7(2) . . . . ? B5B C1B B2B Co4B -114.84(14) . . . . ? C41B Co4B B2B C1B -134.3(4) . . . . ? C42B Co4B B2B C1B -50.1(2) . . . . ? C43B Co4B B2B C1B -73.84(16) . . . . ? B7B Co4B B2B C1B 73.24(16) . . . . ? B10B Co4B B2B C1B 120.97(16) . . . . ? C40B Co4B B2B C1B -145.70(14) . . . . ? C44B Co4B B2B C1B -113.85(14) . . . . ? B6B Co4B B2B C1B 148.0(2) . . . . ? B3B Co4B B2B C1B 30.15(14) . . . . ? C41B Co4B B2B B9B 117.8(4) . . . . ? C1B Co4B B2B B9B -107.9(2) . . . . ? C42B Co4B B2B B9B -158.05(16) . . . . ? C43B Co4B B2B B9B 178.22(16) . . . . ? B7B Co4B B2B B9B -34.70(19) . . . . ? B10B Co4B B2B B9B 13.03(18) . . . . ? C40B Co4B B2B B9B 106.36(18) . . . . ? C44B Co4B B2B B9B 138.20(17) . . . . ? B6B Co4B B2B B9B 40.06(17) . . . . ? B3B Co4B B2B B9B -77.79(18) . . . . ? C41B Co4B B2B B6B 77.7(4) . . . . ? C1B Co4B B2B B6B -148.0(2) . . . . ? C42B Co4B B2B B6B 161.89(16) . . . . ? C43B Co4B B2B B6B 138.15(14) . . . . ? B7B Co4B B2B B6B -74.76(15) . . . . ? B10B Co4B B2B B6B -27.03(15) . . . . ? C40B Co4B B2B B6B 66.30(17) . . . . ? C44B Co4B B2B B6B 98.14(14) . . . . ? B3B Co4B B2B B6B -117.86(15) . . . . ? C41B Co4B B2B B5B 175.8(4) . . . . ? C1B Co4B B2B B5B -49.88(15) . . . . ? C42B Co4B B2B B5B -99.99(19) . . . . ? C43B Co4B B2B B5B -123.72(14) . . . . ? B7B Co4B B2B B5B 23.37(16) . . . . ? B10B Co4B B2B B5B 71.10(15) . . . . ? C40B Co4B B2B B5B 164.43(13) . . . . ? C44B Co4B B2B B5B -163.73(14) . . . . ? B6B Co4B B2B B5B 98.13(18) . . . . ? B3B Co4B B2B B5B -19.73(14) . . . . ? C11B C1B B3B C8B 139.0(2) . . . . ? B2B C1B B3B C8B -37.9(3) . . . . ? B5B C1B B3B C8B 19.9(2) . . . . ? Co4B C1B B3B C8B -96.2(2) . . . . ? C11B C1B B3B B7B -155.7(2) . . . . ? B2B C1B B3B B7B 27.4(4) . . . . ? B5B C1B B3B B7B 85.2(2) . . . . ? Co4B C1B B3B B7B -30.9(2) . . . . ? C11B C1B B3B B5B 119.2(2) . . . . ? B2B C1B B3B B5B -57.8(2) . . . . ? Co4B C1B B3B B5B -116.09(15) . . . . ? C11B C1B B3B Co4B -124.7(2) . . . . ? B2B C1B B3B Co4B 58.3(2) . . . . ? B5B C1B B3B Co4B 116.09(15) . . . . ? C41B Co4B B3B C1B 145.64(14) . . . . ? C42B Co4B B3B C1B 111.39(15) . . . . ? C43B Co4B B3B C1B 72.64(16) . . . . ? B7B Co4B B3B C1B -150.1(2) . . . . ? B10B Co4B B3B C1B -120.46(15) . . . . ? C40B Co4B B3B C1B 140.9(2) . . . . ? C44B Co4B B3B C1B 56.6(2) . . . . ? B6B Co4B B3B C1B -72.45(16) . . . . ? B2B Co4B B3B C1B -29.87(14) . . . . ? C41B Co4B B3B C8B -103.29(17) . . . . ? C1B Co4B B3B C8B 111.1(2) . . . . ? C42B Co4B B3B C8B -137.54(16) . . . . ? C43B Co4B B3B C8B -176.29(15) . . . . ? B7B Co4B B3B C8B -39.03(15) . . . . ? B10B Co4B B3B C8B -9.39(17) . . . . ? C40B Co4B B3B C8B -108.1(3) . . . . ? C44B Co4B B3B C8B 167.69(14) . . . . ? B6B Co4B B3B C8B 38.62(17) . . . . ? B2B Co4B B3B C8B 81.20(16) . . . . ? C41B Co4B B3B B7B -64.26(16) . . . . ? C1B Co4B B3B B7B 150.1(2) . . . . ? C42B Co4B B3B B7B -98.51(14) . . . . ? C43B Co4B B3B B7B -137.26(13) . . . . ? B10B Co4B B3B B7B 29.64(14) . . . . ? C40B Co4B B3B B7B -69.0(3) . . . . ? C44B Co4B B3B B7B -153.28(16) . . . . ? B6B Co4B B3B B7B 77.65(15) . . . . ? B2B Co4B B3B B7B 120.23(15) . . . . ? C41B Co4B B3B B5B -164.37(13) . . . . ? C1B Co4B B3B B5B 49.99(15) . . . . ? C42B Co4B B3B B5B 161.38(14) . . . . ? C43B Co4B B3B B5B 122.64(14) . . . . ? B7B Co4B B3B B5B -100.10(18) . . . . ? B10B Co4B B3B B5B -70.47(15) . . . . ? C40B Co4B B3B B5B -169.1(2) . . . . ? C44B Co4B B3B B5B 106.62(18) . . . . ? B6B Co4B B3B B5B -22.45(16) . . . . ? B2B Co4B B3B B5B 20.12(14) . . . . ? C11B C1B B5B B11B -176.2(2) . . . . ? B2B C1B B5B B11B 68.8(3) . . . . ? B3B C1B B5B B11B -65.1(3) . . . . ? Co4B C1B B5B B11B 0.7(3) . . . . ? C11B C1B B5B B9B 129.4(2) . . . . ? B2B C1B B5B B9B 14.36(19) . . . . ? B3B C1B B5B B9B -119.5(2) . . . . ? Co4B C1B B5B B9B -53.7(2) . . . . ? C11B C1B B5B C8B -127.7(2) . . . . ? B2B C1B B5B C8B 117.3(2) . . . . ? B3B C1B B5B C8B -16.60(18) . . . . ? Co4B C1B B5B C8B 49.19(19) . . . . ? C11B C1B B5B B3B -111.1(3) . . . . ? B2B C1B B5B B3B 133.9(2) . . . . ? Co4B C1B B5B B3B 65.79(16) . . . . ? C11B C1B B5B B2B 115.1(3) . . . . ? B3B C1B B5B B2B -133.9(2) . . . . ? Co4B C1B B5B B2B -68.10(16) . . . . ? C8B B3B B5B C1B -159.4(2) . . . . ? B7B B3B B5B C1B -118.1(2) . . . . ? Co4B B3B B5B C1B -54.15(14) . . . . ? C1B B3B B5B B11B 138.1(2) . . . . ? C8B B3B B5B B11B -21.33(17) . . . . ? B7B B3B B5B B11B 20.0(2) . . . . ? Co4B B3B B5B B11B 83.94(18) . . . . ? C1B B3B B5B B9B 79.0(2) . . . . ? C8B B3B B5B B9B -80.4(2) . . . . ? B7B B3B B5B B9B -39.1(3) . . . . ? Co4B B3B B5B B9B 24.9(2) . . . . ? C1B B3B B5B C8B 159.4(2) . . . . ? B7B B3B B5B C8B 41.32(17) . . . . ? Co4B B3B B5B C8B 105.26(16) . . . . ? C1B B3B B5B B2B 32.35(16) . . . . ? C8B B3B B5B B2B -127.07(19) . . . . ? B7B B3B B5B B2B -85.76(19) . . . . ? Co4B B3B B5B B2B -21.81(15) . . . . ? B9B B2B B5B C1B 162.9(2) . . . . ? B6B B2B B5B C1B 118.8(2) . . . . ? Co4B B2B B5B C1B 54.08(14) . . . . ? C1B B2B B5B B11B -136.1(2) . . . . ? B9B B2B B5B B11B 26.87(19) . . . . ? B6B B2B B5B B11B -17.3(2) . . . . ? Co4B B2B B5B B11B -81.99(18) . . . . ? C1B B2B B5B B9B -162.9(2) . . . . ? B6B B2B B5B B9B -44.15(18) . . . . ? Co4B B2B B5B B9B -108.86(17) . . . . ? C1B B2B B5B C8B -78.3(2) . . . . ? B9B B2B B5B C8B 84.7(2) . . . . ? B6B B2B B5B C8B 40.5(2) . . . . ? Co4B B2B B5B C8B -24.2(2) . . . . ? C1B B2B B5B B3B -32.68(16) . . . . ? B9B B2B B5B B3B 130.3(2) . . . . ? B6B B2B B5B B3B 86.11(18) . . . . ? Co4B B2B B5B B3B 21.40(15) . . . . ? C1B B2B B6B B12B 75.6(3) . . . . ? B9B B2B B6B B12B -25.9(2) . . . . ? B5B B2B B6B B12B 18.2(3) . . . . ? Co4B B2B B6B B12B 108.3(2) . . . . ? C1B B2B B6B B9B 101.5(3) . . . . ? B5B B2B B6B B9B 44.13(17) . . . . ? Co4B B2B B6B B9B 134.15(17) . . . . ? C1B B2B B6B B10B 6.3(3) . . . . ? B9B B2B B6B B10B -95.2(2) . . . . ? B5B B2B B6B B10B -51.1(3) . . . . ? Co4B B2B B6B B10B 38.93(19) . . . . ? C1B B2B B6B Co4B -32.6(2) . . . . ? B9B B2B B6B Co4B -134.15(17) . . . . ? B5B B2B B6B Co4B -90.02(14) . . . . ? C41B Co4B B6B B12B 90.6(2) . . . . ? C1B Co4B B6B B12B -86.9(2) . . . . ? C42B Co4B B6B B12B 119.0(4) . . . . ? C43B Co4B B6B B12B -174.92(17) . . . . ? B7B Co4B B6B B12B 2.1(2) . . . . ? B10B Co4B B6B B12B 35.11(19) . . . . ? C40B Co4B B6B B12B 121.46(19) . . . . ? C44B Co4B B6B B12B 160.71(19) . . . . ? B3B Co4B B6B B12B -46.8(2) . . . . ? B2B Co4B B6B B12B -107.6(2) . . . . ? C41B Co4B B6B B9B 156.05(17) . . . . ? C1B Co4B B6B B9B -21.41(19) . . . . ? C42B Co4B B6B B9B -175.6(3) . . . . ? C43B Co4B B6B B9B -109.5(2) . . . . ? B7B Co4B B6B B9B 67.56(19) . . . . ? B10B Co4B B6B B9B 100.6(2) . . . . ? C40B Co4B B6B B9B -173.10(18) . . . . ? C44B Co4B B6B B9B -133.85(18) . . . . ? B3B Co4B B6B B9B 18.7(2) . . . . ? B2B Co4B B6B B9B -42.19(18) . . . . ? C41B Co4B B6B B10B 55.49(18) . . . . ? C1B Co4B B6B B10B -121.97(15) . . . . ? C42B Co4B B6B B10B 83.9(4) . . . . ? C43B Co4B B6B B10B 149.97(16) . . . . ? B7B Co4B B6B B10B -33.00(15) . . . . ? C40B Co4B B6B B10B 86.35(14) . . . . ? C44B Co4B B6B B10B 125.60(14) . . . . ? B3B Co4B B6B B10B -81.90(15) . . . . ? B2B Co4B B6B B10B -142.7(2) . . . . ? C41B Co4B B6B B2B -161.76(14) . . . . ? C1B Co4B B6B B2B 20.78(14) . . . . ? C42B Co4B B6B B2B -133.4(4) . . . . ? C43B Co4B B6B B2B -67.29(19) . . . . ? B7B Co4B B6B B2B 109.75(15) . . . . ? B10B Co4B B6B B2B 142.7(2) . . . . ? C40B Co4B B6B B2B -130.90(14) . . . . ? C44B Co4B B6B B2B -91.65(14) . . . . ? B3B Co4B B6B B2B 60.85(15) . . . . ? C1B B3B B7B C8B -102.9(3) . . . . ? B5B B3B B7B C8B -43.21(17) . . . . ? Co4B B3B B7B C8B -133.96(16) . . . . ? C1B B3B B7B B13B -79.3(3) . . . . ? C8B B3B B7B B13B 23.6(2) . . . . ? B5B B3B B7B B13B -19.6(3) . . . . ? Co4B B3B B7B B13B -110.3(2) . . . . ? C1B B3B B7B B10B -11.5(3) . . . . ? C8B B3B B7B B10B 91.3(2) . . . . ? B5B B3B B7B B10B 48.1(3) . . . . ? Co4B B3B B7B B10B -42.61(18) . . . . ? C1B B3B B7B Co4B 31.1(2) . . . . ? C8B B3B B7B Co4B 133.96(16) . . . . ? B5B B3B B7B Co4B 90.75(15) . . . . ? C41B Co4B B7B C8B 167.63(18) . . . . ? C1B Co4B B7B C8B 20.58(17) . . . . ? C42B Co4B B7B C8B 128.38(17) . . . . ? C43B Co4B B7B C8B 111.20(19) . . . . ? B10B Co4B B7B C8B -98.7(2) . . . . ? C40B Co4B B7B C8B -163.01(15) . . . . ? C44B Co4B B7B C8B 178.79(19) . . . . ? B6B Co4B B7B C8B -65.80(18) . . . . ? B3B Co4B B7B C8B 40.21(16) . . . . ? B2B Co4B B7B C8B -19.20(19) . . . . ? C41B Co4B B7B B13B -129.02(19) . . . . ? C1B Co4B B7B B13B 83.94(19) . . . . ? C42B Co4B B7B B13B -168.27(18) . . . . ? C43B Co4B B7B B13B 174.55(16) . . . . ? B10B Co4B B7B B13B -35.35(18) . . . . ? C40B Co4B B7B B13B -99.66(19) . . . . ? C44B Co4B B7B B13B -117.9(3) . . . . ? B6B Co4B B7B B13B -2.44(19) . . . . ? B3B Co4B B7B B13B 103.6(2) . . . . ? B2B Co4B B7B B13B 44.1(2) . . . . ? C41B Co4B B7B B10B -93.66(15) . . . . ? C1B Co4B B7B B10B 119.29(14) . . . . ? C42B Co4B B7B B10B -132.91(15) . . . . ? C43B Co4B B7B B10B -150.09(16) . . . . ? C40B Co4B B7B B10B -64.30(16) . . . . ? C44B Co4B B7B B10B -82.5(3) . . . . ? B6B Co4B B7B B10B 32.91(15) . . . . ? B3B Co4B B7B B10B 138.92(19) . . . . ? B2B Co4B B7B B10B 79.50(15) . . . . ? C41B Co4B B7B B3B 127.41(14) . . . . ? C1B Co4B B7B B3B -19.63(13) . . . . ? C42B Co4B B7B B3B 88.17(14) . . . . ? C43B Co4B B7B B3B 70.98(18) . . . . ? B10B Co4B B7B B3B -138.92(19) . . . . ? C40B Co4B B7B B3B 156.77(13) . . . . ? C44B Co4B B7B B3B 138.6(2) . . . . ? B6B Co4B B7B B3B -106.01(14) . . . . ? B2B Co4B B7B B3B -59.42(15) . . . . ? B13B B7B C8B C81B 105.8(3) . . . . ? B10B B7B C8B C81B 146.5(2) . . . . ? B3B B7B C8B C81B -100.1(2) . . . . ? Co4B B7B C8B C81B -144.3(2) . . . . ? B10B B7B C8B B13B 40.70(19) . . . . ? B3B B7B C8B B13B 154.1(2) . . . . ? Co4B B7B C8B B13B 109.9(2) . . . . ? B13B B7B C8B B11B -38.9(2) . . . . ? B10B B7B C8B B11B 1.8(3) . . . . ? B3B B7B C8B B11B 115.2(2) . . . . ? Co4B B7B C8B B11B 71.1(2) . . . . ? B13B B7B C8B B3B -154.1(2) . . . . ? B10B B7B C8B B3B -113.4(2) . . . . ? Co4B B7B C8B B3B -44.16(16) . . . . ? B13B B7B C8B B5B -105.3(2) . . . . ? B10B B7B C8B B5B -64.6(2) . . . . ? B3B B7B C8B B5B 48.84(19) . . . . ? Co4B B7B C8B B5B 4.7(2) . . . . ? C1B B3B C8B C81B -133.7(2) . . . . ? B7B B3B C8B C81B 115.9(2) . . . . ? B5B B3B C8B C81B -114.4(2) . . . . ? Co4B B3B C8B C81B 158.00(17) . . . . ? C1B B3B C8B B13B 83.6(3) . . . . ? B7B B3B C8B B13B -26.7(2) . . . . ? B5B B3B C8B B13B 102.9(2) . . . . ? Co4B B3B C8B B13B 15.3(3) . . . . ? C1B B3B C8B B11B 7.2(3) . . . . ? B7B B3B C8B B11B -103.2(2) . . . . ? B5B B3B C8B B11B 26.5(2) . . . . ? Co4B B3B C8B B11B -61.2(2) . . . . ? C1B B3B C8B B7B 110.4(2) . . . . ? B5B B3B C8B B7B 129.69(19) . . . . ? Co4B B3B C8B B7B 42.05(15) . . . . ? C1B B3B C8B B5B -19.3(2) . . . . ? B7B B3B C8B B5B -129.69(19) . . . . ? Co4B B3B C8B B5B -87.63(16) . . . . ? C1B B5B C8B C81B 116.8(2) . . . . ? B11B B5B C8B C81B -104.4(2) . . . . ? B9B B5B C8B C81B -139.0(2) . . . . ? B3B B5B C8B C81B 101.4(2) . . . . ? B2B B5B C8B C81B 164.2(2) . . . . ? C1B B5B C8B B13B -99.9(2) . . . . ? B11B B5B C8B B13B 38.94(19) . . . . ? B9B B5B C8B B13B 4.3(2) . . . . ? B3B B5B C8B B13B -115.3(2) . . . . ? B2B B5B C8B B13B -52.5(3) . . . . ? C1B B5B C8B B11B -138.8(2) . . . . ? B9B B5B C8B B11B -34.63(18) . . . . ? B3B B5B C8B B11B -154.3(2) . . . . ? B2B B5B C8B B11B -91.5(2) . . . . ? C1B B5B C8B B7B -32.7(2) . . . . ? B11B B5B C8B B7B 106.1(2) . . . . ? B9B B5B C8B B7B 71.5(2) . . . . ? B3B B5B C8B B7B -48.18(19) . . . . ? B2B B5B C8B B7B 14.6(3) . . . . ? C1B B5B C8B B3B 15.46(17) . . . . ? B11B B5B C8B B3B 154.3(2) . . . . ? B9B B5B C8B B3B 119.6(2) . . . . ? B2B B5B C8B B3B 62.8(2) . . . . ? B12B B6B B9B B11B 39.7(2) . . . . ? B10B B6B B9B B11B 1.3(3) . . . . ? B2B B6B B9B B11B -112.9(2) . . . . ? Co4B B6B B9B B11B -67.8(2) . . . . ? B10B B6B B9B B12B -38.4(2) . . . . ? B2B B6B B9B B12B -152.7(2) . . . . ? Co4B B6B B9B B12B -107.6(2) . . . . ? B12B B6B B9B B2B 152.6(2) . . . . ? B10B B6B B9B B2B 114.2(2) . . . . ? Co4B B6B B9B B2B 45.09(17) . . . . ? B12B B6B B9B B5B 102.8(2) . . . . ? B10B B6B B9B B5B 64.4(2) . . . . ? B2B B6B B9B B5B -49.83(19) . . . . ? Co4B B6B B9B B5B -4.7(2) . . . . ? C1B B2B B9B B11B -15.2(3) . . . . ? B6B B2B B9B B11B 95.4(3) . . . . ? B5B B2B B9B B11B -30.8(2) . . . . ? Co4B B2B B9B B11B 52.5(3) . . . . ? C1B B2B B9B B12B -84.6(3) . . . . ? B6B B2B B9B B12B 26.0(2) . . . . ? B5B B2B B9B B12B -100.2(2) . . . . ? Co4B B2B B9B B12B -16.9(3) . . . . ? C1B B2B B9B B6B -110.6(2) . . . . ? B5B B2B B9B B6B -126.2(2) . . . . ? Co4B B2B B9B B6B -42.91(16) . . . . ? C1B B2B B9B B5B 15.6(2) . . . . ? B6B B2B B9B B5B 126.2(2) . . . . ? Co4B B2B B9B B5B 83.31(17) . . . . ? C1B B5B B9B B11B 135.8(2) . . . . ? C8B B5B B9B B11B 33.65(17) . . . . ? B3B B5B B9B B11B 87.1(2) . . . . ? B2B B5B B9B B11B 148.6(2) . . . . ? C1B B5B B9B B12B 97.0(2) . . . . ? B11B B5B B9B B12B -38.79(19) . . . . ? C8B B5B B9B B12B -5.1(2) . . . . ? B3B B5B B9B B12B 48.3(3) . . . . ? B2B B5B B9B B12B 109.8(2) . . . . ? C1B B5B B9B B6B 34.2(2) . . . . ? B11B B5B B9B B6B -101.6(2) . . . . ? C8B B5B B9B B6B -67.9(2) . . . . ? B3B B5B B9B B6B -14.4(3) . . . . ? B2B B5B B9B B6B 47.04(18) . . . . ? C1B B5B B9B B2B -12.84(17) . . . . ? B11B B5B B9B B2B -148.6(2) . . . . ? C8B B5B B9B B2B -114.96(19) . . . . ? B3B B5B B9B B2B -61.5(2) . . . . ? C8B B7B B10B B6B 57.5(3) . . . . ? B13B B7B B10B B6B 96.9(2) . . . . ? B3B B7B B10B B6B -4.0(3) . . . . ? Co4B B7B B10B B6B -46.79(17) . . . . ? C8B B7B B10B B13B -39.38(19) . . . . ? B3B B7B B10B B13B -100.9(2) . . . . ? Co4B B7B B10B B13B -143.69(18) . . . . ? C8B B7B B10B B12B -5.9(3) . . . . ? B13B B7B B10B B12B 33.5(2) . . . . ? B3B B7B B10B B12B -67.4(3) . . . . ? Co4B B7B B10B B12B -110.18(19) . . . . ? C8B B7B B10B Co4B 104.30(17) . . . . ? B13B B7B B10B Co4B 143.69(18) . . . . ? B3B B7B B10B Co4B 42.78(18) . . . . ? B12B B6B B10B B7B -97.3(2) . . . . ? B9B B6B B10B B7B -59.5(3) . . . . ? B2B B6B B10B B7B 6.4(3) . . . . ? Co4B B6B B10B B7B 46.15(17) . . . . ? B12B B6B B10B B13B -34.2(2) . . . . ? B9B B6B B10B B13B 3.7(3) . . . . ? B2B B6B B10B B13B 69.6(3) . . . . ? Co4B B6B B10B B13B 109.32(19) . . . . ? B9B B6B B10B B12B 37.8(2) . . . . ? B2B B6B B10B B12B 103.8(3) . . . . ? Co4B B6B B10B B12B 143.48(18) . . . . ? B12B B6B B10B Co4B -143.48(18) . . . . ? B9B B6B B10B Co4B -105.65(18) . . . . ? B2B B6B B10B Co4B -39.72(19) . . . . ? C41B Co4B B10B B7B 87.83(15) . . . . ? C1B Co4B B10B B7B -68.82(15) . . . . ? C42B Co4B B10B B7B 66.25(18) . . . . ? C43B Co4B B10B B7B 114.3(3) . . . . ? C40B Co4B B10B B7B 128.23(14) . . . . ? C44B Co4B B10B B7B 151.63(13) . . . . ? B6B Co4B B10B B7B -133.70(19) . . . . ? B3B Co4B B10B B7B -30.43(14) . . . . ? B2B Co4B B10B B7B -106.61(15) . . . . ? C41B Co4B B10B B6B -138.48(15) . . . . ? C1B Co4B B10B B6B 64.87(16) . . . . ? C42B Co4B B10B B6B -160.05(14) . . . . ? C43B Co4B B10B B6B -112.0(3) . . . . ? B7B Co4B B10B B6B 133.70(19) . . . . ? C40B Co4B B10B B6B -98.07(14) . . . . ? C44B Co4B B10B B6B -74.67(16) . . . . ? B3B Co4B B10B B6B 103.27(15) . . . . ? B2B Co4B B10B B6B 27.09(15) . . . . ? C41B Co4B B10B B13B 121.6(2) . . . . ? C1B Co4B B10B B13B -35.1(2) . . . . ? C42B Co4B B10B B13B 100.0(2) . . . . ? C43B Co4B B10B B13B 148.1(2) . . . . ? B7B Co4B B10B B13B 33.75(18) . . . . ? C40B Co4B B10B B13B 161.98(19) . . . . ? C44B Co4B B10B B13B -174.62(16) . . . . ? B6B Co4B B10B B13B -99.9(2) . . . . ? B3B Co4B B10B B13B 3.3(2) . . . . ? B2B Co4B B10B B13B -72.9(2) . . . . ? C41B Co4B B10B B12B -172.8(2) . . . . ? C1B Co4B B10B B12B 30.5(2) . . . . ? C42B Co4B B10B B12B 165.62(17) . . . . ? C43B Co4B B10B B12B -146.3(3) . . . . ? B7B Co4B B10B B12B 99.4(2) . . . . ? C40B Co4B B10B B12B -132.4(2) . . . . ? C44B Co4B B10B B12B -109.00(19) . . . . ? B6B Co4B B10B B12B -34.33(18) . . . . ? B3B Co4B B10B B12B 68.9(2) . . . . ? B2B Co4B B10B B12B -7.2(2) . . . . ? C81B C8B B11B B9B 152.4(2) . . . . ? B13B C8B B11B B9B -98.8(2) . . . . ? B7B C8B B11B B9B -60.7(3) . . . . ? B3B C8B B11B B9B 13.2(3) . . . . ? B5B C8B B11B B9B 41.0(2) . . . . ? C81B C8B B11B B13B -108.8(2) . . . . ? B7B C8B B11B B13B 38.1(2) . . . . ? B3B C8B B11B B13B 112.0(2) . . . . ? B5B C8B B11B B13B 139.7(2) . . . . ? C81B C8B B11B B12B -143.9(2) . . . . ? B13B C8B B11B B12B -35.1(2) . . . . ? B7B C8B B11B B12B 3.0(3) . . . . ? B3B C8B B11B B12B 76.9(3) . . . . ? B5B C8B B11B B12B 104.6(2) . . . . ? C81B C8B B11B B5B 111.5(2) . . . . ? B13B C8B B11B B5B -139.7(2) . . . . ? B7B C8B B11B B5B -101.7(2) . . . . ? B3B C8B B11B B5B -27.8(2) . . . . ? B12B B9B B11B C8B 95.9(2) . . . . ? B6B B9B B11B C8B 56.9(3) . . . . ? B2B B9B B11B C8B -8.9(3) . . . . ? B5B B9B B11B C8B -41.5(2) . . . . ? B12B B9B B11B B13B 33.2(2) . . . . ? B6B B9B B11B B13B -5.9(3) . . . . ? B2B B9B B11B B13B -71.7(3) . . . . ? B5B B9B B11B B13B -104.2(2) . . . . ? B6B B9B B11B B12B -39.04(19) . . . . ? B2B B9B B11B B12B -104.8(2) . . . . ? B5B B9B B11B B12B -137.4(2) . . . . ? B12B B9B B11B B5B 137.4(2) . . . . ? B6B B9B B11B B5B 98.4(2) . . . . ? B2B B9B B11B B5B 32.6(2) . . . . ? C1B B5B B11B C8B 65.3(3) . . . . ? B9B B5B B11B C8B 137.9(2) . . . . ? B3B B5B B11B C8B 21.01(17) . . . . ? B2B B5B B11B C8B 111.30(19) . . . . ? C1B B5B B11B B9B -72.6(3) . . . . ? C8B B5B B11B B9B -137.9(2) . . . . ? B3B B5B B11B B9B -116.9(2) . . . . ? B2B B5B B11B B9B -26.62(18) . . . . ? C1B B5B B11B B13B 29.4(4) . . . . ? B9B B5B B11B B13B 102.0(2) . . . . ? C8B B5B B11B B13B -35.91(18) . . . . ? B3B B5B B11B B13B -14.9(3) . . . . ? B2B B5B B11B B13B 75.4(2) . . . . ? C1B B5B B11B B12B -34.2(4) . . . . ? B9B B5B B11B B12B 38.44(19) . . . . ? C8B B5B B11B B12B -99.5(2) . . . . ? B3B B5B B11B B12B -78.5(2) . . . . ? B2B B5B B11B B12B 11.8(3) . . . . ? B11B B9B B12B B6B -136.0(2) . . . . ? B2B B9B B12B B6B -26.3(2) . . . . ? B5B B9B B12B B6B -97.7(2) . . . . ? B11B B9B B12B B13B -33.8(2) . . . . ? B6B B9B B12B B13B 102.2(2) . . . . ? B2B B9B B12B B13B 75.9(3) . . . . ? B5B B9B B12B B13B 4.5(3) . . . . ? B6B B9B B12B B11B 136.0(2) . . . . ? B2B B9B B12B B11B 109.7(2) . . . . ? B5B B9B B12B B11B 38.31(18) . . . . ? B11B B9B B12B B10B -97.9(2) . . . . ? B6B B9B B12B B10B 38.1(2) . . . . ? B2B B9B B12B B10B 11.8(3) . . . . ? B5B B9B B12B B10B -59.6(3) . . . . ? B10B B6B B12B B9B 137.5(2) . . . . ? B2B B6B B12B B9B 26.2(2) . . . . ? Co4B B6B B12B B9B 101.0(2) . . . . ? B9B B6B B12B B13B -102.3(2) . . . . ? B10B B6B B12B B13B 35.2(2) . . . . ? B2B B6B B12B B13B -76.1(3) . . . . ? Co4B B6B B12B B13B -1.3(3) . . . . ? B9B B6B B12B B11B -38.46(19) . . . . ? B10B B6B B12B B11B 99.0(2) . . . . ? B2B B6B B12B B11B -12.3(3) . . . . ? Co4B B6B B12B B11B 62.5(2) . . . . ? B9B B6B B12B B10B -137.5(2) . . . . ? B2B B6B B12B B10B -111.3(2) . . . . ? Co4B B6B B12B B10B -36.48(18) . . . . ? C8B B11B B12B B9B -108.5(2) . . . . ? B13B B11B B12B B9B -143.1(2) . . . . ? B5B B11B B12B B9B -40.0(2) . . . . ? C8B B11B B12B B6B -69.3(3) . . . . ? B9B B11B B12B B6B 39.2(2) . . . . ? B13B B11B B12B B6B -103.9(2) . . . . ? B5B B11B B12B B6B -0.9(3) . . . . ? C8B B11B B12B B13B 34.58(19) . . . . ? B9B B11B B12B B13B 143.1(2) . . . . ? B5B B11B B12B B13B 103.0(2) . . . . ? C8B B11B B12B B10B -6.4(3) . . . . ? B9B B11B B12B B10B 102.1(2) . . . . ? B13B B11B B12B B10B -40.99(19) . . . . ? B5B B11B B12B B10B 62.0(3) . . . . ? B7B B10B B12B B9B 69.6(3) . . . . ? B6B B10B B12B B9B -38.3(2) . . . . ? B13B B10B B12B B9B 103.1(2) . . . . ? Co4B B10B B12B B9B -1.1(3) . . . . ? B7B B10B B12B B6B 107.9(2) . . . . ? B13B B10B B12B B6B 141.4(2) . . . . ? Co4B B10B B12B B6B 37.21(18) . . . . ? B7B B10B B12B B13B -33.45(19) . . . . ? B6B B10B B12B B13B -141.4(2) . . . . ? Co4B B10B B12B B13B -104.2(2) . . . . ? B7B B10B B12B B11B 7.6(3) . . . . ? B6B B10B B12B B11B -100.3(2) . . . . ? B13B B10B B12B B11B 41.08(19) . . . . ? Co4B B10B B12B B11B -63.1(2) . . . . ? C81B C8B B13B B7B -113.1(2) . . . . ? B11B C8B B13B B7B 140.1(2) . . . . ? B3B C8B B13B B7B 27.5(2) . . . . ? B5B C8B B13B B7B 102.4(2) . . . . ? C81B C8B B13B B12B 142.7(2) . . . . ? B11B C8B B13B B12B 35.91(19) . . . . ? B7B C8B B13B B12B -104.2(2) . . . . ? B3B C8B B13B B12B -76.7(3) . . . . ? B5B C8B B13B B12B -1.9(3) . . . . ? C81B C8B B13B B11B 106.7(2) . . . . ? B7B C8B B13B B11B -140.1(2) . . . . ? B3B C8B B13B B11B -112.6(2) . . . . ? B5B C8B B13B B11B -37.76(18) . . . . ? C81B C8B B13B B10B -153.5(2) . . . . ? B11B C8B B13B B10B 99.8(2) . . . . ? B7B C8B B13B B10B -40.37(19) . . . . ? B3B C8B B13B B10B -12.9(3) . . . . ? B5B C8B B13B B10B 62.0(2) . . . . ? B10B B7B B13B C8B -134.0(2) . . . . ? B3B B7B B13B C8B -23.53(19) . . . . ? Co4B B7B B13B C8B -96.92(19) . . . . ? C8B B7B B13B B12B 99.1(2) . . . . ? B10B B7B B13B B12B -34.9(2) . . . . ? B3B B7B B13B B12B 75.6(3) . . . . ? Co4B B7B B13B B12B 2.2(3) . . . . ? C8B B7B B13B B11B 34.82(18) . . . . ? B10B B7B B13B B11B -99.2(2) . . . . ? B3B B7B B13B B11B 11.3(3) . . . . ? Co4B B7B B13B B11B -62.1(2) . . . . ? C8B B7B B13B B10B 134.0(2) . . . . ? B3B B7B B13B B10B 110.5(2) . . . . ? Co4B B7B B13B B10B 37.11(18) . . . . ? B9B B12B B13B C8B -1.7(3) . . . . ? B6B B12B B13B C8B 63.2(3) . . . . ? B11B B12B B13B C8B -34.96(19) . . . . ? B10B B12B B13B C8B 98.4(2) . . . . ? B9B B12B B13B B7B -65.5(3) . . . . ? B6B B12B B13B B7B -0.5(3) . . . . ? B11B B12B B13B B7B -98.7(2) . . . . ? B10B B12B B13B B7B 34.6(2) . . . . ? B9B B12B B13B B11B 33.25(19) . . . . ? B6B B12B B13B B11B 98.2(2) . . . . ? B10B B12B B13B B11B 133.3(2) . . . . ? B9B B12B B13B B10B -100.1(2) . . . . ? B6B B12B B13B B10B -35.1(2) . . . . ? B11B B12B B13B B10B -133.3(2) . . . . ? B9B B11B B13B C8B 106.7(2) . . . . ? B12B B11B B13B C8B 140.1(2) . . . . ? B5B B11B B13B C8B 38.70(19) . . . . ? C8B B11B B13B B7B -35.50(19) . . . . ? B9B B11B B13B B7B 71.2(3) . . . . ? B12B B11B B13B B7B 104.6(2) . . . . ? B5B B11B B13B B7B 3.2(3) . . . . ? C8B B11B B13B B12B -140.1(2) . . . . ? B9B B11B B13B B12B -33.4(2) . . . . ? B5B B11B B13B B12B -101.4(2) . . . . ? C8B B11B B13B B10B -98.6(2) . . . . ? B9B B11B B13B B10B 8.1(3) . . . . ? B12B B11B B13B B10B 41.45(19) . . . . ? B5B B11B B13B B10B -60.0(3) . . . . ? B7B B10B B13B C8B 40.20(18) . . . . ? B6B B10B B13B C8B -67.9(2) . . . . ? B12B B10B B13B C8B -102.1(2) . . . . ? Co4B B10B B13B C8B 4.0(3) . . . . ? B6B B10B B13B B7B -108.1(2) . . . . ? B12B B10B B13B B7B -142.3(2) . . . . ? Co4B B10B B13B B7B -36.18(17) . . . . ? B7B B10B B13B B12B 142.3(2) . . . . ? B6B B10B B13B B12B 34.2(2) . . . . ? Co4B B10B B13B B12B 106.1(2) . . . . ? B7B B10B B13B B11B 101.0(2) . . . . ? B6B B10B B13B B11B -7.1(3) . . . . ? B12B B10B B13B B11B -41.25(19) . . . . ? Co4B B10B B13B B11B 64.8(2) . . . . ? C41B Co4B C40B C48B 126.9(3) . . . . ? C1B Co4B C40B C48B -109.9(3) . . . . ? C42B Co4B C40B C48B 165.7(3) . . . . ? C43B Co4B C40B C48B -150.7(3) . . . . ? B7B Co4B C40B C48B 77.7(3) . . . . ? B10B Co4B C40B C48B 35.0(3) . . . . ? C44B Co4B C40B C48B -113.6(3) . . . . ? B6B Co4B C40B C48B -13.6(3) . . . . ? B3B Co4B C40B C48B 133.4(3) . . . . ? B2B Co4B C40B C48B -57.6(3) . . . . ? C41B Co4B C40B C44B -119.5(2) . . . . ? C1B Co4B C40B C44B 3.8(3) . . . . ? C42B Co4B C40B C44B -80.71(15) . . . . ? C43B Co4B C40B C44B -37.07(14) . . . . ? B7B Co4B C40B C44B -168.67(14) . . . . ? B10B Co4B C40B C44B 148.59(16) . . . . ? B6B Co4B C40B C44B 100.03(15) . . . . ? B3B Co4B C40B C44B -113.0(3) . . . . ? B2B Co4B C40B C44B 56.02(18) . . . . ? C1B Co4B C40B C41B 123.2(2) . . . . ? C42B Co4B C40B C41B 38.77(15) . . . . ? C43B Co4B C40B C41B 82.41(16) . . . . ? B7B Co4B C40B C41B -49.20(18) . . . . ? B10B Co4B C40B C41B -91.93(17) . . . . ? C44B Co4B C40B C41B 119.5(2) . . . . ? B6B Co4B C40B C41B -140.50(16) . . . . ? B3B Co4B C40B C41B 6.5(3) . . . . ? B2B Co4B C40B C41B 175.49(15) . . . . ? C48B C40B C41B C42B 175.0(3) . . . . ? C44B C40B C41B C42B -3.4(3) . . . . ? Co4B C40B C41B C42B -62.83(17) . . . . ? C48B C40B C41B Co4B -122.2(3) . . . . ? C44B C40B C41B Co4B 59.39(16) . . . . ? C1B Co4B C41B C42B -16.2(3) . . . . ? C43B Co4B C41B C42B 37.22(15) . . . . ? B7B Co4B C41B C42B -104.48(17) . . . . ? B10B Co4B C41B C42B -153.24(16) . . . . ? C40B Co4B C41B C42B 116.8(2) . . . . ? C44B Co4B C41B C42B 80.29(16) . . . . ? B6B Co4B C41B C42B 168.48(16) . . . . ? B3B Co4B C41B C42B -60.52(18) . . . . ? B2B Co4B C41B C42B 102.3(4) . . . . ? C1B Co4B C41B C40B -132.94(18) . . . . ? C42B Co4B C41B C40B -116.8(2) . . . . ? C43B Co4B C41B C40B -79.55(15) . . . . ? B7B Co4B C41B C40B 138.75(16) . . . . ? B10B Co4B C41B C40B 89.99(16) . . . . ? C44B Co4B C41B C40B -36.48(14) . . . . ? B6B Co4B C41B C40B 51.72(19) . . . . ? B3B Co4B C41B C40B -177.29(14) . . . . ? B2B Co4B C41B C40B -14.5(5) . . . . ? C40B C41B C42B C43B 4.6(3) . . . . ? Co4B C41B C42B C43B -60.23(17) . . . . ? C40B C41B C42B Co4B 64.80(16) . . . . ? C1B Co4B C42B C41B 170.84(15) . . . . ? C43B Co4B C42B C41B -119.4(2) . . . . ? B7B Co4B C42B C41B 79.04(17) . . . . ? B10B Co4B C42B C41B 34.7(2) . . . . ? C40B Co4B C42B C41B -39.00(15) . . . . ? C44B Co4B C42B C41B -81.57(16) . . . . ? B6B Co4B C42B C41B -36.3(5) . . . . ? B3B Co4B C42B C41B 129.64(16) . . . . ? B2B Co4B C42B C41B -156.59(17) . . . . ? C41B Co4B C42B C43B 119.4(2) . . . . ? C1B Co4B C42B C43B -69.74(17) . . . . ? B7B Co4B C42B C43B -161.55(16) . . . . ? B10B Co4B C42B C43B 154.15(16) . . . . ? C40B Co4B C42B C43B 80.41(16) . . . . ? C44B Co4B C42B C43B 37.85(15) . . . . ? B6B Co4B C42B C43B 83.1(4) . . . . ? B3B Co4B C42B C43B -110.95(16) . . . . ? B2B Co4B C42B C43B -37.2(2) . . . . ? C41B C42B C43B C44B -3.9(3) . . . . ? Co4B C42B C43B C44B -62.96(17) . . . . ? C41B C42B C43B Co4B 59.03(17) . . . . ? C41B Co4B C43B C42B -37.44(16) . . . . ? C1B Co4B C43B C42B 116.66(16) . . . . ? B7B Co4B C43B C42B 27.0(2) . . . . ? B10B Co4B C43B C42B -66.3(3) . . . . ? C40B Co4B C43B C42B -81.49(16) . . . . ? C44B Co4B C43B C42B -118.0(2) . . . . ? B6B Co4B C43B C42B -157.29(17) . . . . ? B3B Co4B C43B C42B 76.62(17) . . . . ? B2B Co4B C43B C42B 156.59(16) . . . . ? C41B Co4B C43B C44B 80.54(16) . . . . ? C1B Co4B C43B C44B -125.37(15) . . . . ? C42B Co4B C43B C44B 118.0(2) . . . . ? B7B Co4B C43B C44B 145.01(16) . . . . ? B10B Co4B C43B C44B 51.7(3) . . . . ? C40B Co4B C43B C44B 36.49(14) . . . . ? B6B Co4B C43B C44B -39.3(2) . . . . ? B3B Co4B C43B C44B -165.40(14) . . . . ? B2B Co4B C43B C44B -85.43(16) . . . . ? C48B C40B C44B C45B 1.1(3) . . . . ? C41B C40B C44B C45B 179.8(2) . . . . ? Co4B C40B C44B C45B -124.1(2) . . . . ? C48B C40B C44B C43B -177.7(2) . . . . ? C41B C40B C44B C43B 1.0(3) . . . . ? Co4B C40B C44B C43B 57.05(16) . . . . ? C48B C40B C44B Co4B 125.3(2) . . . . ? C41B C40B C44B Co4B -56.04(16) . . . . ? C42B C43B C44B C45B -176.8(2) . . . . ? Co4B C43B C44B C45B 122.7(3) . . . . ? C42B C43B C44B C40B 1.8(3) . . . . ? Co4B C43B C44B C40B -58.71(16) . . . . ? C42B C43B C44B Co4B 60.47(17) . . . . ? C41B Co4B C44B C45B 150.8(3) . . . . ? C1B Co4B C44B C45B -65.0(3) . . . . ? C42B Co4B C44B C45B -165.3(3) . . . . ? C43B Co4B C44B C45B -127.1(3) . . . . ? B7B Co4B C44B C45B 138.7(3) . . . . ? B10B Co4B C44B C45B 73.9(3) . . . . ? C40B Co4B C44B C45B 113.0(3) . . . . ? B6B Co4B C44B C45B 26.1(3) . . . . ? B3B Co4B C44B C45B -102.6(3) . . . . ? B2B Co4B C44B C45B -23.5(2) . . . . ? C41B Co4B C44B C40B 37.82(15) . . . . ? C1B Co4B C44B C40B -178.06(14) . . . . ? C42B Co4B C44B C40B 81.69(16) . . . . ? C43B Co4B C44B C40B 119.9(2) . . . . ? B7B Co4B C44B C40B 25.7(3) . . . . ? B10B Co4B C44B C40B -39.18(19) . . . . ? B6B Co4B C44B C40B -86.96(16) . . . . ? B3B Co4B C44B C40B 144.36(18) . . . . ? B2B Co4B C44B C40B -136.58(15) . . . . ? C41B Co4B C44B C43B -82.04(16) . . . . ? C1B Co4B C44B C43B 62.09(16) . . . . ? C42B Co4B C44B C43B -38.16(15) . . . . ? B7B Co4B C44B C43B -94.2(3) . . . . ? B10B Co4B C44B C43B -159.03(16) . . . . ? C40B Co4B C44B C43B -119.9(2) . . . . ? B6B Co4B C44B C43B 153.18(15) . . . . ? B3B Co4B C44B C43B 24.5(2) . . . . ? B2B Co4B C44B C43B 103.57(16) . . . . ? C40B C44B C45B C46B -1.9(3) . . . . ? C43B C44B C45B C46B 176.6(3) . . . . ? Co4B C44B C45B C46B -89.5(3) . . . . ? C44B C45B C46B C47B 0.9(4) . . . . ? C45B C46B C47B C48B 0.9(4) . . . . ? C46B C47B C48B C40B -1.6(4) . . . . ? C44B C40B C48B C47B 0.6(4) . . . . ? C41B C40B C48B C47B -177.7(3) . . . . ? Co4B C40B C48B C47B 90.0(3) . . . . ? _diffrn_measured_fraction_theta_max 0.991 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 0.362 _refine_diff_density_min -0.373 _refine_diff_density_rms 0.066 #===end data_x82891 _database_code_depnum_ccdc_archive 'CCDC 766299' #TrackingRef 'indenyl2010.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C12 H21 B10 Co' _chemical_formula_weight 332.32 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 7.2421(3) _cell_length_b 9.1848(4) _cell_length_c 12.8122(6) _cell_angle_alpha 101.925(2) _cell_angle_beta 99.156(3) _cell_angle_gamma 102.443(2) _cell_volume 795.54(6) _cell_formula_units_Z 2 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 7053 _cell_measurement_theta_min 2.35 _cell_measurement_theta_max 29.21 _exptl_crystal_description PLATE _exptl_crystal_colour red _exptl_crystal_size_max 0.64 _exptl_crystal_size_mid 0.60 _exptl_crystal_size_min 0.08 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.387 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 340 _exptl_absorpt_coefficient_mu 1.063 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.5495 _exptl_absorpt_correction_T_max 0.9198 _exptl_absorpt_process_details 'SADABS (Bruker, 2009)' _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 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 15146 _diffrn_reflns_av_R_equivalents 0.0340 _diffrn_reflns_av_sigmaI/netI 0.0397 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_h_max 9 _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 2.35 _diffrn_reflns_theta_max 29.25 _reflns_number_total 4002 _reflns_number_gt 3458 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker APEX2' _computing_cell_refinement 'Bruker SAINT' _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^)+(0.0330P)^2^+0.5825P] 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 4002 _refine_ls_number_parameters 227 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0448 _refine_ls_R_factor_gt 0.0361 _refine_ls_wR_factor_ref 0.0852 _refine_ls_wR_factor_gt 0.0819 _refine_ls_goodness_of_fit_ref 1.070 _refine_ls_restrained_S_all 1.070 _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 0.32789(4) 0.43205(3) 0.20911(2) 0.01566(9) Uani 1 1 d . . . C1 C 0.1204(3) 0.5354(2) 0.16326(17) 0.0204(4) Uani 1 1 d . . . H1 H -0.0065 0.4962 0.1097 0.024 Uiso 1 1 calc R . . B2 B 0.2939(3) 0.6087(3) 0.11995(19) 0.0203(5) Uani 1 1 d . . . H2 H 0.275(3) 0.600(3) 0.0327(18) 0.024 Uiso 1 1 d . . . B3 B 0.1144(3) 0.5313(3) 0.28228(19) 0.0201(4) Uani 1 1 d . . . H3 H -0.021(3) 0.473(3) 0.3039(18) 0.024 Uiso 1 1 d . . . B5 B 0.1750(3) 0.7231(3) 0.2345(2) 0.0217(5) Uani 1 1 d . . . H5 H 0.060(3) 0.776(3) 0.2220(18) 0.026 Uiso 1 1 d . . . B6 B 0.5346(3) 0.6390(3) 0.20124(19) 0.0208(5) Uani 1 1 d . . . H6 H 0.646(3) 0.622(3) 0.1474(18) 0.025 Uiso 1 1 d . . . B7 B 0.3388(3) 0.5423(3) 0.37615(19) 0.0205(5) Uani 1 1 d . . . H7 H 0.314(3) 0.482(3) 0.4353(18) 0.025 Uiso 1 1 d . . . C8 C 0.2390(3) 0.6963(2) 0.37776(17) 0.0222(4) Uani 1 1 d . . . B9 B 0.4234(3) 0.7940(3) 0.2090(2) 0.0225(5) Uani 1 1 d . . . H9 H 0.4544 0.8865 0.1645 0.027 Uiso 1 1 calc R . . B10 B 0.5577(3) 0.5926(3) 0.33145(19) 0.0200(4) Uani 1 1 d . . . H10 H 0.681(3) 0.552(3) 0.3622(18) 0.024 Uiso 1 1 d . . . B11 B 0.3788(3) 0.8412(3) 0.3401(2) 0.0241(5) Uani 1 1 d . . . H11 H 0.3750 0.9627 0.3747 0.029 Uiso 1 1 calc R . . B12 B 0.4802(3) 0.7304(3) 0.42221(19) 0.0224(5) Uani 1 1 d . . . H12 H 0.5535 0.7779 0.5104 0.027 Uiso 1 1 calc R . . B13 B 0.5958(3) 0.7880(3) 0.3201(2) 0.0237(5) Uani 1 1 d . . . H13 H 0.7425 0.8710 0.3442 0.028 Uiso 1 1 calc R . . C40 C 0.2171(3) 0.1971(2) 0.21052(16) 0.0190(4) Uani 1 1 d . . . C41 C 0.4231(3) 0.2530(2) 0.24880(17) 0.0211(4) Uani 1 1 d . . . H41 H 0.4981 0.2537 0.3216 0.025 Uiso 1 1 calc R . . C42 C 0.5027(3) 0.2975(2) 0.16166(18) 0.0241(4) Uani 1 1 d . . . H42 H 0.6437 0.3347 0.1633 0.029 Uiso 1 1 calc R . . C43 C 0.3498(3) 0.2785(2) 0.07229(17) 0.0233(4) Uani 1 1 d . . . H43 H 0.3637 0.3015 0.0005 0.028 Uiso 1 1 calc R . . C44 C 0.1717(3) 0.2140(2) 0.10102(16) 0.0194(4) Uani 1 1 d . . . C45 C -0.0248(3) 0.1707(2) 0.04302(18) 0.0246(4) Uani 1 1 d . . . H45 H -0.0576 0.1821 -0.0291 0.029 Uiso 1 1 calc R . . C46 C -0.1637(3) 0.1125(2) 0.0940(2) 0.0284(5) Uani 1 1 d . . . H46 H -0.2951 0.0826 0.0561 0.034 Uiso 1 1 calc R . . C47 C -0.1190(3) 0.0947(2) 0.2025(2) 0.0290(5) Uani 1 1 d . . . H47 H -0.2210 0.0525 0.2345 0.035 Uiso 1 1 calc R . . C48 C 0.0658(3) 0.1368(2) 0.26104(19) 0.0248(4) Uani 1 1 d . . . H48 H 0.0937 0.1264 0.3337 0.030 Uiso 1 1 calc R . . C81 C 0.1234(3) 0.7423(3) 0.46268(19) 0.0310(5) Uani 1 1 d . . . H81 H 0.0908 0.6590 0.4989 0.047 Uiso 1 1 calc R . . H82 H 0.0041 0.7614 0.4268 0.047 Uiso 1 1 calc R . . H83 H 0.2008 0.8361 0.5170 0.047 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 0.01574(13) 0.01366(14) 0.01880(15) 0.00502(10) 0.00623(10) 0.00357(10) C1 0.0191(9) 0.0168(10) 0.0250(10) 0.0057(8) 0.0029(8) 0.0049(8) B2 0.0199(10) 0.0178(11) 0.0225(12) 0.0064(9) 0.0017(9) 0.0045(9) B3 0.0180(10) 0.0169(11) 0.0251(12) 0.0026(9) 0.0062(9) 0.0049(8) B5 0.0229(11) 0.0157(11) 0.0244(12) 0.0042(9) 0.0006(9) 0.0050(9) B6 0.0192(10) 0.0198(11) 0.0235(12) 0.0088(9) 0.0054(9) 0.0015(9) B7 0.0242(11) 0.0185(11) 0.0186(11) 0.0048(9) 0.0058(9) 0.0038(9) C8 0.0239(10) 0.0173(10) 0.0238(11) 0.0017(8) 0.0041(8) 0.0062(8) B9 0.0218(11) 0.0166(11) 0.0270(12) 0.0098(9) 0.0007(9) 0.0000(9) B10 0.0189(10) 0.0195(11) 0.0215(11) 0.0068(9) 0.0034(9) 0.0036(9) B11 0.0251(11) 0.0148(11) 0.0283(13) 0.0040(9) -0.0012(10) 0.0031(9) B12 0.0245(11) 0.0192(11) 0.0217(12) 0.0042(9) 0.0019(9) 0.0053(9) B13 0.0219(11) 0.0194(12) 0.0263(12) 0.0068(10) 0.0012(9) -0.0005(9) C40 0.0226(10) 0.0119(9) 0.0251(10) 0.0066(8) 0.0074(8) 0.0061(8) C41 0.0208(9) 0.0180(10) 0.0273(11) 0.0064(8) 0.0056(8) 0.0095(8) C42 0.0217(10) 0.0204(10) 0.0337(12) 0.0052(9) 0.0116(9) 0.0098(8) C43 0.0313(11) 0.0177(10) 0.0236(11) 0.0037(8) 0.0142(9) 0.0077(9) C44 0.0250(10) 0.0130(9) 0.0213(10) 0.0032(8) 0.0072(8) 0.0069(8) C45 0.0280(11) 0.0160(10) 0.0264(11) 0.0003(8) 0.0008(9) 0.0070(8) C46 0.0200(10) 0.0153(10) 0.0447(14) -0.0003(9) 0.0018(9) 0.0052(8) C47 0.0258(11) 0.0156(10) 0.0491(14) 0.0093(10) 0.0182(10) 0.0044(8) C48 0.0298(11) 0.0172(10) 0.0338(12) 0.0128(9) 0.0152(9) 0.0073(9) C81 0.0334(12) 0.0274(12) 0.0310(12) -0.0004(10) 0.0079(10) 0.0117(10) _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 2.0169(19) . ? Co4 C42 2.027(2) . ? Co4 C41 2.0396(19) . ? Co4 C43 2.062(2) . ? Co4 B10 2.135(2) . ? Co4 C40 2.1394(19) . ? Co4 C44 2.142(2) . ? Co4 B7 2.152(2) . ? Co4 B6 2.183(2) . ? Co4 B3 2.195(2) . ? Co4 B2 2.201(2) . ? C1 B2 1.533(3) . ? C1 B3 1.540(3) . ? C1 B5 1.704(3) . ? C1 H1 1.0000 . ? B2 B9 1.802(3) . ? B2 B6 1.815(3) . ? B2 B5 2.039(3) . ? B2 H2 1.09(2) . ? B3 C8 1.703(3) . ? B3 B7 1.831(3) . ? B3 B5 1.967(3) . ? B3 H3 1.12(2) . ? B5 B11 1.804(3) . ? B5 B9 1.880(3) . ? B5 C8 1.900(3) . ? B5 H5 1.06(2) . ? B6 B13 1.747(3) . ? B6 B9 1.774(3) . ? B6 B10 1.797(3) . ? B6 H6 1.16(2) . ? B7 C8 1.719(3) . ? B7 B12 1.734(3) . ? B7 B10 1.771(3) . ? B7 H7 1.05(2) . ? C8 C81 1.522(3) . ? C8 B12 1.687(3) . ? C8 B11 1.694(3) . ? B9 B11 1.745(4) . ? B9 B13 1.757(3) . ? B9 H9 1.1200 . ? B10 B12 1.782(3) . ? B10 B13 1.796(3) . ? B10 H10 1.09(2) . ? B11 B13 1.784(3) . ? B11 B12 1.789(3) . ? B11 H11 1.1200 . ? B12 B13 1.771(3) . ? B12 H12 1.1200 . ? B13 H13 1.1200 . ? C40 C48 1.428(3) . ? C40 C41 1.436(3) . ? C40 C44 1.437(3) . ? C41 C42 1.427(3) . ? C41 H41 1.0000 . ? C42 C43 1.414(3) . ? C42 H42 1.0000 . ? C43 C44 1.436(3) . ? C43 H43 1.0000 . ? C44 C45 1.426(3) . ? C45 C46 1.358(3) . ? C45 H45 0.9500 . ? C46 C47 1.428(3) . ? C46 H46 0.9500 . ? C47 C48 1.357(3) . ? C47 H47 0.9500 . ? C48 H48 0.9500 . ? C81 H81 0.9800 . ? C81 H82 0.9800 . ? C81 H83 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 Co4 C42 147.17(9) . . ? C1 Co4 C41 153.51(8) . . ? C42 Co4 C41 41.09(8) . . ? C1 Co4 C43 107.76(8) . . ? C42 Co4 C43 40.45(9) . . ? C41 Co4 C43 68.59(8) . . ? C1 Co4 B10 110.14(9) . . ? C42 Co4 B10 92.61(9) . . ? C41 Co4 B10 90.51(8) . . ? C43 Co4 B10 127.71(9) . . ? C1 Co4 C40 113.56(8) . . ? C42 Co4 C40 67.37(8) . . ? C41 Co4 C40 40.11(8) . . ? C43 Co4 C40 67.13(8) . . ? B10 Co4 C40 124.27(8) . . ? C1 Co4 C44 92.83(8) . . ? C42 Co4 C44 67.02(8) . . ? C41 Co4 C44 67.25(8) . . ? C43 Co4 C44 39.90(8) . . ? B10 Co4 C44 157.00(8) . . ? C40 Co4 C44 39.23(7) . . ? C1 Co4 B7 88.41(9) . . ? C42 Co4 B7 124.31(9) . . ? C41 Co4 B7 93.48(9) . . ? C43 Co4 B7 162.07(8) . . ? B10 Co4 B7 48.81(9) . . ? C40 Co4 B7 99.70(8) . . ? C44 Co4 B7 134.37(8) . . ? C1 Co4 B6 86.23(8) . . ? C42 Co4 B6 91.75(9) . . ? C41 Co4 B6 120.22(8) . . ? C43 Co4 B6 100.20(9) . . ? B10 Co4 B6 49.17(9) . . ? C40 Co4 B6 158.66(8) . . ? C44 Co4 B6 137.33(8) . . ? B7 Co4 B6 88.28(9) . . ? C1 Co4 B3 42.65(8) . . ? C42 Co4 B3 165.11(8) . . ? C41 Co4 B3 124.36(8) . . ? C43 Co4 B3 141.22(9) . . ? B10 Co4 B3 90.47(9) . . ? C40 Co4 B3 98.98(8) . . ? C44 Co4 B3 106.61(8) . . ? B7 Co4 B3 49.83(9) . . ? B6 Co4 B3 101.25(9) . . ? C1 Co4 B2 42.36(8) . . ? C42 Co4 B2 116.80(9) . . ? C41 Co4 B2 157.89(9) . . ? C43 Co4 B2 93.03(9) . . ? B10 Co4 B2 91.53(9) . . ? C40 Co4 B2 144.19(8) . . ? C44 Co4 B2 106.87(8) . . ? B7 Co4 B2 104.37(9) . . ? B6 Co4 B2 48.90(8) . . ? B3 Co4 B2 77.64(9) . . ? B2 C1 B3 127.40(18) . . ? B2 C1 B5 77.86(15) . . ? B3 C1 B5 74.45(15) . . ? B2 C1 Co4 75.25(11) . . ? B3 C1 Co4 74.84(11) . . ? B5 C1 Co4 111.67(13) . . ? B2 C1 H1 116.1 . . ? B3 C1 H1 116.1 . . ? B5 C1 H1 116.1 . . ? Co4 C1 H1 132.2 . . ? C1 B2 B9 110.88(18) . . ? C1 B2 B6 117.95(17) . . ? B9 B2 B6 58.75(13) . . ? C1 B2 B5 54.80(13) . . ? B9 B2 B5 58.24(12) . . ? B6 B2 B5 99.30(15) . . ? C1 B2 Co4 62.40(10) . . ? B9 B2 Co4 107.99(13) . . ? B6 B2 Co4 65.02(10) . . ? B5 B2 Co4 93.25(11) . . ? C1 B2 H2 118.5(12) . . ? B9 B2 H2 116.2(12) . . ? B6 B2 H2 119.5(12) . . ? B5 B2 H2 130.6(12) . . ? Co4 B2 H2 129.3(12) . . ? C1 B3 C8 115.09(17) . . ? C1 B3 B7 118.94(17) . . ? C8 B3 B7 58.06(12) . . ? C1 B3 B5 56.57(13) . . ? C8 B3 B5 61.87(12) . . ? B7 B3 B5 103.18(15) . . ? C1 B3 Co4 62.51(11) . . ? C8 B3 Co4 107.16(13) . . ? B7 B3 Co4 63.86(10) . . ? B5 B3 Co4 95.48(12) . . ? C1 B3 H3 120.8(11) . . ? C8 B3 H3 112.7(12) . . ? B7 B3 H3 115.0(11) . . ? B5 B3 H3 129.7(12) . . ? Co4 B3 H3 129.8(12) . . ? C1 B5 B11 132.13(17) . . ? C1 B5 B9 100.15(16) . . ? B11 B5 B9 56.52(13) . . ? C1 B5 C8 98.74(14) . . ? B11 B5 C8 54.36(12) . . ? B9 B5 C8 100.67(14) . . ? C1 B5 B3 48.98(11) . . ? B11 B5 B3 102.39(15) . . ? B9 B5 B3 118.97(15) . . ? C8 B5 B3 52.22(11) . . ? C1 B5 B2 47.34(11) . . ? B11 B5 B2 104.81(16) . . ? B9 B5 B2 54.57(12) . . ? C8 B5 B2 116.10(14) . . ? B3 B5 B2 86.92(13) . . ? C1 B5 H5 113.8(13) . . ? B11 B5 H5 113.5(13) . . ? B9 B5 H5 125.1(13) . . ? C8 B5 H5 114.4(12) . . ? B3 B5 H5 115.9(13) . . ? B2 B5 H5 128.2(12) . . ? B13 B6 B9 59.86(13) . . ? B13 B6 B10 60.88(13) . . ? B9 B6 B10 107.76(17) . . ? B13 B6 B2 114.65(17) . . ? B9 B6 B2 60.27(13) . . ? B10 B6 B2 118.70(16) . . ? B13 B6 Co4 114.20(14) . . ? B9 B6 Co4 109.86(13) . . ? B10 B6 Co4 64.03(10) . . ? B2 B6 Co4 66.08(10) . . ? B13 B6 H6 120.8(12) . . ? B9 B6 H6 123.0(12) . . ? B10 B6 H6 120.9(11) . . ? B2 B6 H6 112.1(11) . . ? Co4 B6 H6 116.8(12) . . ? C8 B7 B12 58.52(13) . . ? C8 B7 B10 105.66(16) . . ? B12 B7 B10 61.11(14) . . ? C8 B7 B3 57.22(12) . . ? B12 B7 B3 110.88(16) . . ? B10 B7 B3 117.14(16) . . ? C8 B7 Co4 108.43(13) . . ? B12 B7 Co4 115.35(14) . . ? B10 B7 Co4 65.10(11) . . ? B3 B7 Co4 66.31(10) . . ? C8 B7 H7 116.6(13) . . ? B12 B7 H7 117.0(13) . . ? B10 B7 H7 127.1(12) . . ? B3 B7 H7 112.1(12) . . ? Co4 B7 H7 123.2(13) . . ? C81 C8 B12 116.84(18) . . ? C81 C8 B11 116.72(18) . . ? B12 C8 B11 63.87(13) . . ? C81 C8 B3 111.89(17) . . ? B12 C8 B3 120.02(16) . . ? B11 C8 B3 119.89(17) . . ? C81 C8 B7 121.16(17) . . ? B12 C8 B7 61.18(13) . . ? B11 C8 B7 112.54(16) . . ? B3 C8 B7 64.72(13) . . ? C81 C8 B5 120.74(16) . . ? B12 C8 B5 111.92(16) . . ? B11 C8 B5 59.92(12) . . ? B3 C8 B5 65.91(12) . . ? B7 C8 B5 110.64(15) . . ? B11 B9 B13 61.25(14) . . ? B11 B9 B6 107.58(16) . . ? B13 B9 B6 59.30(13) . . ? B11 B9 B2 118.43(16) . . ? B13 B9 B2 114.78(16) . . ? B6 B9 B2 60.98(13) . . ? B11 B9 B5 59.52(13) . . ? B13 B9 B5 108.59(16) . . ? B6 B9 B5 107.09(15) . . ? B2 B9 B5 67.19(13) . . ? B11 B9 H9 119.3 . . ? B13 B9 H9 120.4 . . ? B6 B9 H9 124.4 . . ? B2 B9 H9 113.3 . . ? B5 B9 H9 121.2 . . ? B7 B10 B12 58.41(13) . . ? B7 B10 B13 108.26(16) . . ? B12 B10 B13 59.32(13) . . ? B7 B10 B6 115.56(16) . . ? B12 B10 B6 108.07(16) . . ? B13 B10 B6 58.18(13) . . ? B7 B10 Co4 66.09(11) . . ? B12 B10 Co4 114.01(14) . . ? B13 B10 Co4 114.33(13) . . ? B6 B10 Co4 66.80(10) . . ? B7 B10 H10 119.7(12) . . ? B12 B10 H10 119.3(12) . . ? B13 B10 H10 119.5(13) . . ? B6 B10 H10 120.0(12) . . ? Co4 B10 H10 117.5(12) . . ? C8 B11 B9 115.58(17) . . ? C8 B11 B13 107.40(16) . . ? B9 B11 B13 59.69(14) . . ? C8 B11 B12 57.89(13) . . ? B9 B11 B12 109.97(17) . . ? B13 B11 B12 59.42(13) . . ? C8 B11 B5 65.72(13) . . ? B9 B11 B5 63.97(14) . . ? B13 B11 B5 110.88(18) . . ? B12 B11 B5 111.83(16) . . ? C8 B11 H11 119.2 . . ? B9 B11 H11 118.1 . . ? B13 B11 H11 123.1 . . ? B12 B11 H11 122.2 . . ? B5 B11 H11 116.8 . . ? C8 B12 B7 60.30(13) . . ? C8 B12 B13 108.30(16) . . ? B7 B12 B13 111.15(17) . . ? C8 B12 B10 106.54(17) . . ? B7 B12 B10 60.49(13) . . ? B13 B12 B10 60.73(13) . . ? C8 B12 B11 58.24(13) . . ? B7 B12 B11 107.35(16) . . ? B13 B12 B11 60.16(13) . . ? B10 B12 B11 105.90(16) . . ? C8 B12 H12 122.7 . . ? B7 B12 H12 120.3 . . ? B13 B12 H12 119.9 . . ? B10 B12 H12 122.7 . . ? B11 B12 H12 123.4 . . ? B6 B13 B9 60.84(13) . . ? B6 B13 B12 110.88(17) . . ? B9 B13 B12 110.28(17) . . ? B6 B13 B11 107.08(16) . . ? B9 B13 B11 59.06(14) . . ? B12 B13 B11 60.42(13) . . ? B6 B13 B10 60.94(13) . . ? B9 B13 B10 108.56(16) . . ? B12 B13 B10 59.95(13) . . ? B11 B13 B10 105.50(16) . . ? B6 B13 H13 120.5 . . ? B9 B13 H13 120.8 . . ? B12 B13 H13 119.7 . . ? B11 B13 H13 123.7 . . ? B10 B13 H13 122.5 . . ? C48 C40 C41 132.42(19) . . ? C48 C40 C44 120.07(18) . . ? C41 C40 C44 107.49(17) . . ? C48 C40 Co4 127.44(15) . . ? C41 C40 Co4 66.20(11) . . ? C44 C40 Co4 70.48(11) . . ? C42 C41 C40 107.74(18) . . ? C42 C41 Co4 68.98(11) . . ? C40 C41 Co4 73.69(11) . . ? C42 C41 H41 126.1 . . ? C40 C41 H41 126.1 . . ? Co4 C41 H41 126.1 . . ? C43 C42 C41 108.88(18) . . ? C43 C42 Co4 71.10(12) . . ? C41 C42 Co4 69.93(11) . . ? C43 C42 H42 125.6 . . ? C41 C42 H42 125.6 . . ? Co4 C42 H42 125.6 . . ? C42 C43 C44 107.87(18) . . ? C42 C43 Co4 68.46(12) . . ? C44 C43 Co4 73.07(12) . . ? C42 C43 H43 126.0 . . ? C44 C43 H43 126.0 . . ? Co4 C43 H43 126.0 . . ? C45 C44 C43 132.21(19) . . ? C45 C44 C40 119.86(18) . . ? C43 C44 C40 107.93(17) . . ? C45 C44 Co4 127.43(14) . . ? C43 C44 Co4 67.03(11) . . ? C40 C44 Co4 70.29(11) . . ? C46 C45 C44 118.0(2) . . ? C46 C45 H45 121.0 . . ? C44 C45 H45 121.0 . . ? C45 C46 C47 122.3(2) . . ? C45 C46 H46 118.9 . . ? C47 C46 H46 118.9 . . ? C48 C47 C46 121.5(2) . . ? C48 C47 H47 119.2 . . ? C46 C47 H47 119.2 . . ? C47 C48 C40 118.2(2) . . ? C47 C48 H48 120.9 . . ? C40 C48 H48 120.9 . . ? C8 C81 H81 109.5 . . ? C8 C81 H82 109.5 . . ? H81 C81 H82 109.5 . . ? C8 C81 H83 109.5 . . ? H81 C81 H83 109.5 . . ? H82 C81 H83 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 C42 Co4 C1 B2 -62.3(2) . . . . ? C41 Co4 C1 B2 -151.89(18) . . . . ? C43 Co4 C1 B2 -74.40(13) . . . . ? B10 Co4 C1 B2 68.89(14) . . . . ? C40 Co4 C1 B2 -146.61(12) . . . . ? C44 Co4 C1 B2 -112.14(12) . . . . ? B7 Co4 C1 B2 113.50(13) . . . . ? B6 Co4 C1 B2 25.12(13) . . . . ? B3 Co4 C1 B2 136.22(18) . . . . ? C42 Co4 C1 B3 161.52(15) . . . . ? C41 Co4 C1 B3 71.9(2) . . . . ? C43 Co4 C1 B3 149.38(12) . . . . ? B10 Co4 C1 B3 -67.33(13) . . . . ? C40 Co4 C1 B3 77.17(13) . . . . ? C44 Co4 C1 B3 111.63(12) . . . . ? B7 Co4 C1 B3 -22.72(12) . . . . ? B6 Co4 C1 B3 -111.10(13) . . . . ? B2 Co4 C1 B3 -136.22(18) . . . . ? C42 Co4 C1 B5 -132.46(16) . . . . ? C41 Co4 C1 B5 137.91(18) . . . . ? C43 Co4 C1 B5 -144.60(14) . . . . ? B10 Co4 C1 B5 -1.31(16) . . . . ? C40 Co4 C1 B5 143.19(13) . . . . ? C44 Co4 C1 B5 177.65(14) . . . . ? B7 Co4 C1 B5 43.30(15) . . . . ? B6 Co4 C1 B5 -45.09(14) . . . . ? B3 Co4 C1 B5 66.02(16) . . . . ? B2 Co4 C1 B5 -70.20(16) . . . . ? B3 C1 B2 B9 -42.8(3) . . . . ? B5 C1 B2 B9 16.57(16) . . . . ? Co4 C1 B2 B9 -100.00(14) . . . . ? B3 C1 B2 B6 22.0(3) . . . . ? B5 C1 B2 B6 81.35(19) . . . . ? Co4 C1 B2 B6 -35.22(16) . . . . ? B3 C1 B2 B5 -59.4(2) . . . . ? Co4 C1 B2 B5 -116.57(12) . . . . ? B3 C1 B2 Co4 57.21(18) . . . . ? B5 C1 B2 Co4 116.57(12) . . . . ? C42 Co4 B2 C1 147.48(12) . . . . ? C41 Co4 B2 C1 146.1(2) . . . . ? C43 Co4 B2 C1 113.29(13) . . . . ? B10 Co4 B2 C1 -118.82(13) . . . . ? C40 Co4 B2 C1 59.57(19) . . . . ? C44 Co4 B2 C1 75.17(13) . . . . ? B7 Co4 B2 C1 -71.13(13) . . . . ? B6 Co4 B2 C1 -145.80(17) . . . . ? B3 Co4 B2 C1 -28.67(12) . . . . ? C1 Co4 B2 B9 104.66(18) . . . . ? C42 Co4 B2 B9 -107.86(14) . . . . ? C41 Co4 B2 B9 -109.3(2) . . . . ? C43 Co4 B2 B9 -142.06(14) . . . . ? B10 Co4 B2 B9 -14.16(14) . . . . ? C40 Co4 B2 B9 164.23(13) . . . . ? C44 Co4 B2 B9 179.83(13) . . . . ? B7 Co4 B2 B9 33.52(15) . . . . ? B6 Co4 B2 B9 -41.15(14) . . . . ? B3 Co4 B2 B9 75.98(14) . . . . ? C1 Co4 B2 B6 145.80(17) . . . . ? C42 Co4 B2 B6 -66.71(13) . . . . ? C41 Co4 B2 B6 -68.1(3) . . . . ? C43 Co4 B2 B6 -100.91(12) . . . . ? B10 Co4 B2 B6 26.98(12) . . . . ? C40 Co4 B2 B6 -154.62(13) . . . . ? C44 Co4 B2 B6 -139.03(11) . . . . ? B7 Co4 B2 B6 74.67(12) . . . . ? B3 Co4 B2 B6 117.13(12) . . . . ? C1 Co4 B2 B5 47.06(12) . . . . ? C42 Co4 B2 B5 -165.46(10) . . . . ? C41 Co4 B2 B5 -166.88(19) . . . . ? C43 Co4 B2 B5 160.34(11) . . . . ? B10 Co4 B2 B5 -71.76(12) . . . . ? C40 Co4 B2 B5 106.63(15) . . . . ? C44 Co4 B2 B5 122.23(11) . . . . ? B7 Co4 B2 B5 -24.08(12) . . . . ? B6 Co4 B2 B5 -98.75(15) . . . . ? B3 Co4 B2 B5 18.38(11) . . . . ? B2 C1 B3 C8 39.7(3) . . . . ? B5 C1 B3 C8 -21.09(17) . . . . ? Co4 C1 B3 C8 97.10(15) . . . . ? B2 C1 B3 B7 -26.2(3) . . . . ? B5 C1 B3 B7 -86.98(19) . . . . ? Co4 C1 B3 B7 31.22(16) . . . . ? B2 C1 B3 B5 60.8(2) . . . . ? Co4 C1 B3 B5 118.19(12) . . . . ? B2 C1 B3 Co4 -57.37(19) . . . . ? B5 C1 B3 Co4 -118.19(12) . . . . ? C42 Co4 B3 C1 -138.0(3) . . . . ? C41 Co4 B3 C1 -149.10(12) . . . . ? C43 Co4 B3 C1 -50.76(18) . . . . ? B10 Co4 B3 C1 119.96(12) . . . . ? C40 Co4 B3 C1 -115.19(12) . . . . ? C44 Co4 B3 C1 -75.66(12) . . . . ? B7 Co4 B3 C1 149.65(16) . . . . ? B6 Co4 B3 C1 71.65(13) . . . . ? B2 Co4 B3 C1 28.50(12) . . . . ? C1 Co4 B3 C8 -109.85(17) . . . . ? C42 Co4 B3 C8 112.1(3) . . . . ? C41 Co4 B3 C8 101.05(14) . . . . ? C43 Co4 B3 C8 -160.61(12) . . . . ? B10 Co4 B3 C8 10.11(14) . . . . ? C40 Co4 B3 C8 134.95(13) . . . . ? C44 Co4 B3 C8 174.49(12) . . . . ? B7 Co4 B3 C8 39.80(13) . . . . ? B6 Co4 B3 C8 -38.21(14) . . . . ? B2 Co4 B3 C8 -81.35(14) . . . . ? C1 Co4 B3 B7 -149.65(16) . . . . ? C42 Co4 B3 B7 72.3(4) . . . . ? C41 Co4 B3 B7 61.25(13) . . . . ? C43 Co4 B3 B7 159.59(13) . . . . ? B10 Co4 B3 B7 -29.69(11) . . . . ? C40 Co4 B3 B7 95.15(11) . . . . ? C44 Co4 B3 B7 134.69(11) . . . . ? B6 Co4 B3 B7 -78.01(11) . . . . ? B2 Co4 B3 B7 -121.15(12) . . . . ? C1 Co4 B3 B5 -47.64(12) . . . . ? C42 Co4 B3 B5 174.3(3) . . . . ? C41 Co4 B3 B5 163.26(11) . . . . ? C43 Co4 B3 B5 -98.39(15) . . . . ? B10 Co4 B3 B5 72.33(12) . . . . ? C40 Co4 B3 B5 -162.83(11) . . . . ? C44 Co4 B3 B5 -123.30(11) . . . . ? B7 Co4 B3 B5 102.02(15) . . . . ? B6 Co4 B3 B5 24.01(13) . . . . ? B2 Co4 B3 B5 -19.13(11) . . . . ? B2 C1 B5 B11 -68.6(2) . . . . ? B3 C1 B5 B11 66.2(2) . . . . ? Co4 C1 B5 B11 -0.1(3) . . . . ? B2 C1 B5 B9 -15.04(14) . . . . ? B3 C1 B5 B9 119.77(16) . . . . ? Co4 C1 B5 B9 53.51(16) . . . . ? B2 C1 B5 C8 -117.62(15) . . . . ? B3 C1 B5 C8 17.19(14) . . . . ? Co4 C1 B5 C8 -49.07(16) . . . . ? B2 C1 B5 B3 -134.81(16) . . . . ? Co4 C1 B5 B3 -66.26(13) . . . . ? B3 C1 B5 B2 134.81(16) . . . . ? Co4 C1 B5 B2 68.54(13) . . . . ? C8 B3 B5 C1 158.31(18) . . . . ? B7 B3 B5 C1 116.16(17) . . . . ? Co4 B3 B5 C1 51.76(11) . . . . ? C1 B3 B5 B11 -136.00(19) . . . . ? C8 B3 B5 B11 22.31(14) . . . . ? B7 B3 B5 B11 -19.84(19) . . . . ? Co4 B3 B5 B11 -84.24(15) . . . . ? C1 B3 B5 B9 -77.60(19) . . . . ? C8 B3 B5 B9 80.71(18) . . . . ? B7 B3 B5 B9 38.6(2) . . . . ? Co4 B3 B5 B9 -25.84(19) . . . . ? C1 B3 B5 C8 -158.31(18) . . . . ? B7 B3 B5 C8 -42.15(14) . . . . ? Co4 B3 B5 C8 -106.55(13) . . . . ? C1 B3 B5 B2 -31.50(12) . . . . ? C8 B3 B5 B2 126.81(14) . . . . ? B7 B3 B5 B2 84.66(15) . . . . ? Co4 B3 B5 B2 20.26(11) . . . . ? B9 B2 B5 C1 -161.73(17) . . . . ? B6 B2 B5 C1 -117.76(17) . . . . ? Co4 B2 B5 C1 -52.55(11) . . . . ? C1 B2 B5 B11 134.42(18) . . . . ? B9 B2 B5 B11 -27.31(14) . . . . ? B6 B2 B5 B11 16.66(18) . . . . ? Co4 B2 B5 B11 81.87(14) . . . . ? C1 B2 B5 B9 161.73(17) . . . . ? B6 B2 B5 B9 43.98(13) . . . . ? Co4 B2 B5 B9 109.19(13) . . . . ? C1 B2 B5 C8 77.22(17) . . . . ? B9 B2 B5 C8 -84.52(17) . . . . ? B6 B2 B5 C8 -40.54(19) . . . . ? Co4 B2 B5 C8 24.67(16) . . . . ? C1 B2 B5 B3 32.42(13) . . . . ? B9 B2 B5 B3 -129.32(15) . . . . ? B6 B2 B5 B3 -85.34(14) . . . . ? Co4 B2 B5 B3 -20.13(11) . . . . ? C1 B2 B6 B13 -72.5(2) . . . . ? B9 B2 B6 B13 26.09(16) . . . . ? B5 B2 B6 B13 -17.6(2) . . . . ? Co4 B2 B6 B13 -106.85(16) . . . . ? C1 B2 B6 B9 -98.6(2) . . . . ? B5 B2 B6 B9 -43.68(13) . . . . ? Co4 B2 B6 B9 -132.94(13) . . . . ? C1 B2 B6 B10 -3.6(3) . . . . ? B9 B2 B6 B10 95.0(2) . . . . ? B5 B2 B6 B10 51.4(2) . . . . ? Co4 B2 B6 B10 -37.91(15) . . . . ? C1 B2 B6 Co4 34.32(16) . . . . ? B9 B2 B6 Co4 132.94(13) . . . . ? B5 B2 B6 Co4 89.26(11) . . . . ? C1 Co4 B6 B13 85.20(15) . . . . ? C42 Co4 B6 B13 -127.61(15) . . . . ? C41 Co4 B6 B13 -96.34(16) . . . . ? C43 Co4 B6 B13 -167.42(14) . . . . ? B10 Co4 B6 B13 -35.67(14) . . . . ? C40 Co4 B6 B13 -116.1(2) . . . . ? C44 Co4 B6 B13 175.29(12) . . . . ? B7 Co4 B6 B13 -3.32(15) . . . . ? B3 Co4 B6 B13 45.08(16) . . . . ? B2 Co4 B6 B13 107.50(18) . . . . ? C1 Co4 B6 B9 20.22(14) . . . . ? C42 Co4 B6 B9 167.41(14) . . . . ? C41 Co4 B6 B9 -161.33(13) . . . . ? C43 Co4 B6 B9 127.60(14) . . . . ? B10 Co4 B6 B9 -100.65(17) . . . . ? C40 Co4 B6 B9 178.96(18) . . . . ? C44 Co4 B6 B9 110.31(15) . . . . ? B7 Co4 B6 B9 -68.30(14) . . . . ? B3 Co4 B6 B9 -19.90(15) . . . . ? B2 Co4 B6 B9 42.52(14) . . . . ? C1 Co4 B6 B10 120.87(12) . . . . ? C42 Co4 B6 B10 -91.94(12) . . . . ? C41 Co4 B6 B10 -60.68(14) . . . . ? C43 Co4 B6 B10 -131.75(11) . . . . ? C40 Co4 B6 B10 -80.4(2) . . . . ? C44 Co4 B6 B10 -149.05(12) . . . . ? B7 Co4 B6 B10 32.35(12) . . . . ? B3 Co4 B6 B10 80.75(12) . . . . ? B2 Co4 B6 B10 143.17(16) . . . . ? C1 Co4 B6 B2 -22.30(12) . . . . ? C42 Co4 B6 B2 124.89(12) . . . . ? C41 Co4 B6 B2 156.15(11) . . . . ? C43 Co4 B6 B2 85.08(12) . . . . ? B10 Co4 B6 B2 -143.17(16) . . . . ? C40 Co4 B6 B2 136.4(2) . . . . ? C44 Co4 B6 B2 67.78(15) . . . . ? B7 Co4 B6 B2 -110.82(12) . . . . ? B3 Co4 B6 B2 -62.42(12) . . . . ? C1 B3 B7 C8 103.1(2) . . . . ? B5 B3 B7 C8 44.22(14) . . . . ? Co4 B3 B7 C8 133.89(13) . . . . ? C1 B3 B7 B12 78.6(2) . . . . ? C8 B3 B7 B12 -24.44(16) . . . . ? B5 B3 B7 B12 19.8(2) . . . . ? Co4 B3 B7 B12 109.45(15) . . . . ? C1 B3 B7 B10 11.3(3) . . . . ? C8 B3 B7 B10 -91.76(19) . . . . ? B5 B3 B7 B10 -47.5(2) . . . . ? Co4 B3 B7 B10 42.13(15) . . . . ? C1 B3 B7 Co4 -30.81(16) . . . . ? C8 B3 B7 Co4 -133.89(13) . . . . ? B5 B3 B7 Co4 -89.67(12) . . . . ? C1 Co4 B7 C8 -19.67(14) . . . . ? C42 Co4 B7 C8 157.55(12) . . . . ? C41 Co4 B7 C8 -173.22(13) . . . . ? C43 Co4 B7 C8 -174.5(2) . . . . ? B10 Co4 B7 C8 99.15(16) . . . . ? C40 Co4 B7 C8 -133.30(13) . . . . ? C44 Co4 B7 C8 -112.08(14) . . . . ? B6 Co4 B7 C8 66.60(14) . . . . ? B3 Co4 B7 C8 -39.70(13) . . . . ? B2 Co4 B7 C8 19.96(15) . . . . ? C1 Co4 B7 B12 -82.85(15) . . . . ? C42 Co4 B7 B12 94.37(16) . . . . ? C41 Co4 B7 B12 123.60(15) . . . . ? C43 Co4 B7 B12 122.3(3) . . . . ? B10 Co4 B7 B12 35.97(14) . . . . ? C40 Co4 B7 B12 163.52(14) . . . . ? C44 Co4 B7 B12 -175.26(12) . . . . ? B6 Co4 B7 B12 3.42(15) . . . . ? B3 Co4 B7 B12 -102.87(18) . . . . ? B2 Co4 B7 B12 -43.22(16) . . . . ? C1 Co4 B7 B10 -118.82(11) . . . . ? C42 Co4 B7 B10 58.40(14) . . . . ? C41 Co4 B7 B10 87.63(11) . . . . ? C43 Co4 B7 B10 86.3(3) . . . . ? C40 Co4 B7 B10 127.55(11) . . . . ? C44 Co4 B7 B10 148.78(11) . . . . ? B6 Co4 B7 B10 -32.54(11) . . . . ? B3 Co4 B7 B10 -138.84(15) . . . . ? B2 Co4 B7 B10 -79.19(12) . . . . ? C1 Co4 B7 B3 20.02(11) . . . . ? C42 Co4 B7 B3 -162.76(11) . . . . ? C41 Co4 B7 B3 -133.53(11) . . . . ? C43 Co4 B7 B3 -134.8(3) . . . . ? B10 Co4 B7 B3 138.84(15) . . . . ? C40 Co4 B7 B3 -93.61(11) . . . . ? C44 Co4 B7 B3 -72.38(14) . . . . ? B6 Co4 B7 B3 106.30(11) . . . . ? B2 Co4 B7 B3 59.65(12) . . . . ? C1 B3 C8 C81 134.98(19) . . . . ? B7 B3 C8 C81 -115.28(19) . . . . ? B5 B3 C8 C81 115.07(18) . . . . ? Co4 B3 C8 C81 -157.90(14) . . . . ? C1 B3 C8 B12 -82.4(2) . . . . ? B7 B3 C8 B12 27.30(17) . . . . ? B5 B3 C8 B12 -102.35(19) . . . . ? Co4 B3 C8 B12 -15.3(2) . . . . ? C1 B3 C8 B11 -7.2(3) . . . . ? B7 B3 C8 B11 102.56(19) . . . . ? B5 B3 C8 B11 -27.09(17) . . . . ? Co4 B3 C8 B11 59.93(19) . . . . ? C1 B3 C8 B7 -109.74(19) . . . . ? B5 B3 C8 B7 -129.65(15) . . . . ? Co4 B3 C8 B7 -42.62(12) . . . . ? C1 B3 C8 B5 19.91(16) . . . . ? B7 B3 C8 B5 129.65(15) . . . . ? Co4 B3 C8 B5 87.03(13) . . . . ? B12 B7 C8 C81 -105.6(2) . . . . ? B10 B7 C8 C81 -146.17(19) . . . . ? B3 B7 C8 C81 101.3(2) . . . . ? Co4 B7 C8 C81 145.39(17) . . . . ? B10 B7 C8 B12 -40.53(15) . . . . ? B3 B7 C8 B12 -153.05(17) . . . . ? Co4 B7 C8 B12 -108.97(15) . . . . ? B12 B7 C8 B11 39.43(16) . . . . ? B10 B7 C8 B11 -1.1(2) . . . . ? B3 B7 C8 B11 -113.62(18) . . . . ? Co4 B7 C8 B11 -69.55(18) . . . . ? B12 B7 C8 B3 153.05(17) . . . . ? B10 B7 C8 B3 112.52(17) . . . . ? Co4 B7 C8 B3 44.08(13) . . . . ? B12 B7 C8 B5 104.36(17) . . . . ? B10 B7 C8 B5 63.83(19) . . . . ? B3 B7 C8 B5 -48.69(15) . . . . ? Co4 B7 C8 B5 -4.61(18) . . . . ? C1 B5 C8 C81 -118.5(2) . . . . ? B11 B5 C8 C81 105.1(2) . . . . ? B9 B5 C8 C81 139.39(19) . . . . ? B3 B5 C8 C81 -102.1(2) . . . . ? B2 B5 C8 C81 -164.98(18) . . . . ? C1 B5 C8 B12 97.87(18) . . . . ? B11 B5 C8 B12 -38.59(16) . . . . ? B9 B5 C8 B12 -4.3(2) . . . . ? B3 B5 C8 B12 114.26(18) . . . . ? B2 B5 C8 B12 51.4(2) . . . . ? C1 B5 C8 B11 136.46(18) . . . . ? B9 B5 C8 B11 34.32(15) . . . . ? B3 B5 C8 B11 152.85(17) . . . . ? B2 B5 C8 B11 89.94(18) . . . . ? C1 B5 C8 B3 -16.38(14) . . . . ? B11 B5 C8 B3 -152.85(17) . . . . ? B9 B5 C8 B3 -118.53(16) . . . . ? B2 B5 C8 B3 -62.91(16) . . . . ? C1 B5 C8 B7 31.68(19) . . . . ? B11 B5 C8 B7 -104.78(18) . . . . ? B9 B5 C8 B7 -70.46(18) . . . . ? B3 B5 C8 B7 48.07(15) . . . . ? B2 B5 C8 B7 -14.8(2) . . . . ? B13 B6 B9 B11 -39.19(15) . . . . ? B10 B6 B9 B11 -0.2(2) . . . . ? B2 B6 B9 B11 113.28(17) . . . . ? Co4 B6 B9 B11 67.93(17) . . . . ? B10 B6 B9 B13 39.04(15) . . . . ? B2 B6 B9 B13 152.47(17) . . . . ? Co4 B6 B9 B13 107.12(15) . . . . ? B13 B6 B9 B2 -152.47(17) . . . . ? B10 B6 B9 B2 -113.44(17) . . . . ? Co4 B6 B9 B2 -45.35(13) . . . . ? B13 B6 B9 B5 -101.85(17) . . . . ? B10 B6 B9 B5 -62.81(19) . . . . ? B2 B6 B9 B5 50.62(15) . . . . ? Co4 B6 B9 B5 5.27(19) . . . . ? C1 B2 B9 B11 15.5(2) . . . . ? B6 B2 B9 B11 -95.31(19) . . . . ? B5 B2 B9 B11 31.41(16) . . . . ? Co4 B2 B9 B11 -51.1(2) . . . . ? C1 B2 B9 B13 84.9(2) . . . . ? B6 B2 B9 B13 -25.95(17) . . . . ? B5 B2 B9 B13 100.77(18) . . . . ? Co4 B2 B9 B13 18.3(2) . . . . ? C1 B2 B9 B6 110.81(18) . . . . ? B5 B2 B9 B6 126.72(15) . . . . ? Co4 B2 B9 B6 44.24(12) . . . . ? C1 B2 B9 B5 -15.91(15) . . . . ? B6 B2 B9 B5 -126.72(15) . . . . ? Co4 B2 B9 B5 -82.48(13) . . . . ? C1 B5 B9 B11 -134.33(17) . . . . ? C8 B5 B9 B11 -33.32(13) . . . . ? B3 B5 B9 B11 -85.86(18) . . . . ? B2 B5 B9 B11 -147.87(16) . . . . ? C1 B5 B9 B13 -96.22(18) . . . . ? B11 B5 B9 B13 38.10(16) . . . . ? C8 B5 B9 B13 4.8(2) . . . . ? B3 B5 B9 B13 -47.8(2) . . . . ? B2 B5 B9 B13 -109.77(18) . . . . ? C1 B5 B9 B6 -33.62(19) . . . . ? B11 B5 B9 B6 100.70(17) . . . . ? C8 B5 B9 B6 67.38(18) . . . . ? B3 B5 B9 B6 14.8(2) . . . . ? B2 B5 B9 B6 -47.16(14) . . . . ? C1 B5 B9 B2 13.54(13) . . . . ? B11 B5 B9 B2 147.87(16) . . . . ? C8 B5 B9 B2 114.55(15) . . . . ? B3 B5 B9 B2 62.01(17) . . . . ? C8 B7 B10 B12 39.27(14) . . . . ? B3 B7 B10 B12 100.05(19) . . . . ? Co4 B7 B10 B12 142.68(13) . . . . ? C8 B7 B10 B13 5.8(2) . . . . ? B12 B7 B10 B13 -33.52(15) . . . . ? B3 B7 B10 B13 66.5(2) . . . . ? Co4 B7 B10 B13 109.16(15) . . . . ? C8 B7 B10 B6 -57.0(2) . . . . ? B12 B7 B10 B6 -96.29(19) . . . . ? B3 B7 B10 B6 3.8(3) . . . . ? Co4 B7 B10 B6 46.39(15) . . . . ? C8 B7 B10 Co4 -103.41(14) . . . . ? B12 B7 B10 Co4 -142.68(13) . . . . ? B3 B7 B10 Co4 -42.63(15) . . . . ? B13 B6 B10 B7 96.44(19) . . . . ? B9 B6 B10 B7 57.9(2) . . . . ? B2 B6 B10 B7 -7.4(3) . . . . ? Co4 B6 B10 B7 -46.06(15) . . . . ? B13 B6 B10 B12 33.49(15) . . . . ? B9 B6 B10 B12 -5.1(2) . . . . ? B2 B6 B10 B12 -70.4(2) . . . . ? Co4 B6 B10 B12 -109.01(15) . . . . ? B9 B6 B10 B13 -38.57(15) . . . . ? B2 B6 B10 B13 -103.8(2) . . . . ? Co4 B6 B10 B13 -142.50(14) . . . . ? B13 B6 B10 Co4 142.50(14) . . . . ? B9 B6 B10 Co4 103.93(14) . . . . ? B2 B6 B10 Co4 38.66(16) . . . . ? C1 Co4 B10 B7 68.89(12) . . . . ? C42 Co4 B10 B7 -135.23(11) . . . . ? C41 Co4 B10 B7 -94.18(11) . . . . ? C43 Co4 B10 B7 -157.14(11) . . . . ? C40 Co4 B10 B7 -71.02(13) . . . . ? C44 Co4 B10 B7 -108.5(2) . . . . ? B6 Co4 B10 B7 134.71(15) . . . . ? B3 Co4 B10 B7 30.19(11) . . . . ? B2 Co4 B10 B7 107.85(11) . . . . ? C1 Co4 B10 B12 34.46(16) . . . . ? C42 Co4 B10 B12 -169.66(14) . . . . ? C41 Co4 B10 B12 -128.60(14) . . . . ? C43 Co4 B10 B12 168.43(12) . . . . ? C40 Co4 B10 B12 -105.44(14) . . . . ? C44 Co4 B10 B12 -142.89(18) . . . . ? B7 Co4 B10 B12 -34.43(13) . . . . ? B6 Co4 B10 B12 100.29(17) . . . . ? B3 Co4 B10 B12 -4.23(14) . . . . ? B2 Co4 B10 B12 73.42(14) . . . . ? C1 Co4 B10 B13 -31.24(17) . . . . ? C42 Co4 B10 B13 124.64(15) . . . . ? C41 Co4 B10 B13 165.70(15) . . . . ? C43 Co4 B10 B13 102.73(16) . . . . ? C40 Co4 B10 B13 -171.14(13) . . . . ? C44 Co4 B10 B13 151.41(18) . . . . ? B7 Co4 B10 B13 -100.12(18) . . . . ? B6 Co4 B10 B13 34.59(14) . . . . ? B3 Co4 B10 B13 -69.93(15) . . . . ? B2 Co4 B10 B13 7.72(16) . . . . ? C1 Co4 B10 B6 -65.82(12) . . . . ? C42 Co4 B10 B6 90.06(12) . . . . ? C41 Co4 B10 B6 131.11(12) . . . . ? C43 Co4 B10 B6 68.15(14) . . . . ? C40 Co4 B10 B6 154.27(11) . . . . ? C44 Co4 B10 B6 116.8(2) . . . . ? B7 Co4 B10 B6 -134.71(15) . . . . ? B3 Co4 B10 B6 -104.52(12) . . . . ? B2 Co4 B10 B6 -26.87(12) . . . . ? C81 C8 B11 B9 -153.13(18) . . . . ? B12 C8 B11 B9 98.44(19) . . . . ? B3 C8 B11 B9 -12.7(3) . . . . ? B7 C8 B11 B9 60.1(2) . . . . ? B5 C8 B11 B9 -41.43(16) . . . . ? C81 C8 B11 B13 142.73(19) . . . . ? B12 C8 B11 B13 34.30(16) . . . . ? B3 C8 B11 B13 -76.8(2) . . . . ? B7 C8 B11 B13 -4.0(2) . . . . ? B5 C8 B11 B13 -105.57(18) . . . . ? C81 C8 B11 B12 108.4(2) . . . . ? B3 C8 B11 B12 -111.15(19) . . . . ? B7 C8 B11 B12 -38.30(16) . . . . ? B5 C8 B11 B12 -139.87(17) . . . . ? C81 C8 B11 B5 -111.70(19) . . . . ? B12 C8 B11 B5 139.87(17) . . . . ? B3 C8 B11 B5 28.72(18) . . . . ? B7 C8 B11 B5 101.57(17) . . . . ? B13 B9 B11 C8 -95.98(18) . . . . ? B6 B9 B11 C8 -57.7(2) . . . . ? B2 B9 B11 C8 8.3(3) . . . . ? B5 B9 B11 C8 42.17(16) . . . . ? B6 B9 B11 B13 38.30(15) . . . . ? B2 B9 B11 B13 104.27(19) . . . . ? B5 B9 B11 B13 138.16(16) . . . . ? B13 B9 B11 B12 -32.92(16) . . . . ? B6 B9 B11 B12 5.4(2) . . . . ? B2 B9 B11 B12 71.4(2) . . . . ? B5 B9 B11 B12 105.24(18) . . . . ? B13 B9 B11 B5 -138.16(16) . . . . ? B6 B9 B11 B5 -99.86(16) . . . . ? B2 B9 B11 B5 -33.88(17) . . . . ? C1 B5 B11 C8 -66.6(2) . . . . ? B9 B5 B11 C8 -138.37(16) . . . . ? B3 B5 B11 C8 -21.67(14) . . . . ? B2 B5 B11 C8 -111.74(15) . . . . ? C1 B5 B11 B9 71.7(2) . . . . ? C8 B5 B11 B9 138.37(16) . . . . ? B3 B5 B11 B9 116.70(16) . . . . ? B2 B5 B11 B9 26.63(14) . . . . ? C1 B5 B11 B13 33.7(3) . . . . ? B9 B5 B11 B13 -38.06(15) . . . . ? C8 B5 B11 B13 100.31(17) . . . . ? B3 B5 B11 B13 78.64(18) . . . . ? B2 B5 B11 B13 -11.4(2) . . . . ? C1 B5 B11 B12 -30.6(3) . . . . ? B9 B5 B11 B12 -102.35(19) . . . . ? C8 B5 B11 B12 36.02(15) . . . . ? B3 B5 B11 B12 14.4(2) . . . . ? B2 B5 B11 B12 -75.72(19) . . . . ? C81 C8 B12 B7 112.6(2) . . . . ? B11 C8 B12 B7 -139.21(17) . . . . ? B3 C8 B12 B7 -28.25(17) . . . . ? B5 C8 B12 B7 -102.25(17) . . . . ? C81 C8 B12 B13 -143.04(19) . . . . ? B11 C8 B12 B13 -34.80(17) . . . . ? B3 C8 B12 B13 76.2(2) . . . . ? B7 C8 B12 B13 104.41(18) . . . . ? B5 C8 B12 B13 2.2(2) . . . . ? C81 C8 B12 B10 153.00(18) . . . . ? B11 C8 B12 B10 -98.76(17) . . . . ? B3 C8 B12 B10 12.2(2) . . . . ? B7 C8 B12 B10 40.45(15) . . . . ? B5 C8 B12 B10 -61.80(19) . . . . ? C81 C8 B12 B11 -108.2(2) . . . . ? B3 C8 B12 B11 111.0(2) . . . . ? B7 C8 B12 B11 139.21(17) . . . . ? B5 C8 B12 B11 36.95(16) . . . . ? B10 B7 B12 C8 134.38(16) . . . . ? B3 B7 B12 C8 24.07(15) . . . . ? Co4 B7 B12 C8 96.90(15) . . . . ? C8 B7 B12 B13 -99.61(18) . . . . ? B10 B7 B12 B13 34.77(16) . . . . ? B3 B7 B12 B13 -75.5(2) . . . . ? Co4 B7 B12 B13 -2.7(2) . . . . ? C8 B7 B12 B10 -134.38(16) . . . . ? B3 B7 B12 B10 -110.31(17) . . . . ? Co4 B7 B12 B10 -37.48(13) . . . . ? C8 B7 B12 B11 -35.59(15) . . . . ? B10 B7 B12 B11 98.79(17) . . . . ? B3 B7 B12 B11 -11.5(2) . . . . ? Co4 B7 B12 B11 61.31(19) . . . . ? B7 B10 B12 C8 -40.36(15) . . . . ? B13 B10 B12 C8 102.07(17) . . . . ? B6 B10 B12 C8 69.04(19) . . . . ? Co4 B10 B12 C8 -3.01(19) . . . . ? B13 B10 B12 B7 142.43(17) . . . . ? B6 B10 B12 B7 109.40(17) . . . . ? Co4 B10 B12 B7 37.35(13) . . . . ? B7 B10 B12 B13 -142.43(17) . . . . ? B6 B10 B12 B13 -33.03(15) . . . . ? Co4 B10 B12 B13 -105.08(15) . . . . ? B7 B10 B12 B11 -101.25(17) . . . . ? B13 B10 B12 B11 41.18(15) . . . . ? B6 B10 B12 B11 8.1(2) . . . . ? Co4 B10 B12 B11 -63.90(18) . . . . ? B9 B11 B12 C8 -108.32(18) . . . . ? B13 B11 B12 C8 -141.34(18) . . . . ? B5 B11 B12 C8 -39.26(17) . . . . ? C8 B11 B12 B7 36.48(15) . . . . ? B9 B11 B12 B7 -71.8(2) . . . . ? B13 B11 B12 B7 -104.86(18) . . . . ? B5 B11 B12 B7 -2.8(2) . . . . ? C8 B11 B12 B13 141.34(18) . . . . ? B9 B11 B12 B13 33.03(16) . . . . ? B5 B11 B12 B13 102.1(2) . . . . ? C8 B11 B12 B10 99.89(17) . . . . ? B9 B11 B12 B10 -8.4(2) . . . . ? B13 B11 B12 B10 -41.46(15) . . . . ? B5 B11 B12 B10 60.6(2) . . . . ? B10 B6 B13 B9 -136.64(16) . . . . ? B2 B6 B13 B9 -26.20(16) . . . . ? Co4 B6 B13 B9 -99.77(15) . . . . ? B9 B6 B13 B12 102.24(18) . . . . ? B10 B6 B13 B12 -34.40(15) . . . . ? B2 B6 B13 B12 76.0(2) . . . . ? Co4 B6 B13 B12 2.5(2) . . . . ? B9 B6 B13 B11 38.06(15) . . . . ? B10 B6 B13 B11 -98.58(17) . . . . ? B2 B6 B13 B11 11.9(2) . . . . ? Co4 B6 B13 B11 -61.71(18) . . . . ? B9 B6 B13 B10 136.64(16) . . . . ? B2 B6 B13 B10 110.44(18) . . . . ? Co4 B6 B13 B10 36.87(13) . . . . ? B11 B9 B13 B6 136.60(17) . . . . ? B2 B9 B13 B6 26.43(17) . . . . ? B5 B9 B13 B6 99.26(17) . . . . ? B11 B9 B13 B12 33.37(16) . . . . ? B6 B9 B13 B12 -103.23(18) . . . . ? B2 B9 B13 B12 -76.8(2) . . . . ? B5 B9 B13 B12 -4.0(2) . . . . ? B6 B9 B13 B11 -136.60(17) . . . . ? B2 B9 B13 B11 -110.17(19) . . . . ? B5 B9 B13 B11 -37.34(15) . . . . ? B11 B9 B13 B10 97.33(18) . . . . ? B6 B9 B13 B10 -39.27(15) . . . . ? B2 B9 B13 B10 -12.8(2) . . . . ? B5 B9 B13 B10 60.0(2) . . . . ? C8 B12 B13 B6 -64.3(2) . . . . ? B7 B12 B13 B6 0.1(2) . . . . ? B10 B12 B13 B6 34.79(16) . . . . ? B11 B12 B13 B6 -98.33(18) . . . . ? C8 B12 B13 B9 1.2(2) . . . . ? B7 B12 B13 B9 65.6(2) . . . . ? B10 B12 B13 B9 100.26(18) . . . . ? B11 B12 B13 B9 -32.85(16) . . . . ? C8 B12 B13 B11 34.01(16) . . . . ? B7 B12 B13 B11 98.44(18) . . . . ? B10 B12 B13 B11 133.12(17) . . . . ? C8 B12 B13 B10 -99.11(18) . . . . ? B7 B12 B13 B10 -34.68(16) . . . . ? B11 B12 B13 B10 -133.12(17) . . . . ? C8 B11 B13 B6 71.1(2) . . . . ? B9 B11 B13 B6 -38.88(15) . . . . ? B12 B11 B13 B6 104.73(18) . . . . ? B5 B11 B13 B6 1.0(2) . . . . ? C8 B11 B13 B9 109.93(18) . . . . ? B12 B11 B13 B9 143.61(17) . . . . ? B5 B11 B13 B9 39.91(16) . . . . ? C8 B11 B13 B12 -33.67(16) . . . . ? B9 B11 B13 B12 -143.61(17) . . . . ? B5 B11 B13 B12 -103.70(18) . . . . ? C8 B11 B13 B10 7.3(2) . . . . ? B9 B11 B13 B10 -102.64(17) . . . . ? B12 B11 B13 B10 40.97(15) . . . . ? B5 B11 B13 B10 -62.7(2) . . . . ? B7 B10 B13 B6 -109.26(17) . . . . ? B12 B10 B13 B6 -142.42(17) . . . . ? Co4 B10 B13 B6 -37.88(14) . . . . ? B7 B10 B13 B9 -70.0(2) . . . . ? B12 B10 B13 B9 -103.19(18) . . . . ? B6 B10 B13 B9 39.23(16) . . . . ? Co4 B10 B13 B9 1.3(2) . . . . ? B7 B10 B13 B12 33.16(15) . . . . ? B6 B10 B13 B12 142.42(17) . . . . ? Co4 B10 B13 B12 104.54(16) . . . . ? B7 B10 B13 B11 -8.0(2) . . . . ? B12 B10 B13 B11 -41.21(15) . . . . ? B6 B10 B13 B11 101.21(17) . . . . ? Co4 B10 B13 B11 63.33(19) . . . . ? C1 Co4 C40 C48 -50.1(2) . . . . ? C42 Co4 C40 C48 165.6(2) . . . . ? C41 Co4 C40 C48 126.2(2) . . . . ? C43 Co4 C40 C48 -150.3(2) . . . . ? B10 Co4 C40 C48 88.6(2) . . . . ? C44 Co4 C40 C48 -113.5(2) . . . . ? B7 Co4 C40 C48 42.4(2) . . . . ? B6 Co4 C40 C48 153.1(2) . . . . ? B3 Co4 C40 C48 -8.2(2) . . . . ? B2 Co4 C40 C48 -89.5(2) . . . . ? C1 Co4 C40 C41 -176.35(12) . . . . ? C42 Co4 C40 C41 39.42(12) . . . . ? C43 Co4 C40 C41 83.45(13) . . . . ? B10 Co4 C40 C41 -37.62(15) . . . . ? C44 Co4 C40 C41 120.32(17) . . . . ? B7 Co4 C40 C41 -83.83(13) . . . . ? B6 Co4 C40 C41 26.9(3) . . . . ? B3 Co4 C40 C41 -134.38(13) . . . . ? B2 Co4 C40 C41 144.32(15) . . . . ? C1 Co4 C40 C44 63.33(13) . . . . ? C42 Co4 C40 C44 -80.90(13) . . . . ? C41 Co4 C40 C44 -120.32(17) . . . . ? C43 Co4 C40 C44 -36.87(12) . . . . ? B10 Co4 C40 C44 -157.94(12) . . . . ? B7 Co4 C40 C44 155.85(12) . . . . ? B6 Co4 C40 C44 -93.4(2) . . . . ? B3 Co4 C40 C44 105.30(12) . . . . ? B2 Co4 C40 C44 24.00(19) . . . . ? C48 C40 C41 C42 179.3(2) . . . . ? C44 C40 C41 C42 -2.4(2) . . . . ? Co4 C40 C41 C42 -60.92(14) . . . . ? C48 C40 C41 Co4 -119.8(2) . . . . ? C44 C40 C41 Co4 58.55(14) . . . . ? C1 Co4 C41 C42 124.43(19) . . . . ? C43 Co4 C41 C42 37.42(13) . . . . ? B10 Co4 C41 C42 -93.39(13) . . . . ? C40 Co4 C41 C42 116.91(18) . . . . ? C44 Co4 C41 C42 80.61(13) . . . . ? B7 Co4 C41 C42 -142.15(13) . . . . ? B6 Co4 C41 C42 -52.11(15) . . . . ? B3 Co4 C41 C42 175.70(12) . . . . ? B2 Co4 C41 C42 1.9(3) . . . . ? C1 Co4 C41 C40 7.5(2) . . . . ? C42 Co4 C41 C40 -116.91(18) . . . . ? C43 Co4 C41 C40 -79.48(13) . . . . ? B10 Co4 C41 C40 149.70(13) . . . . ? C44 Co4 C41 C40 -36.30(11) . . . . ? B7 Co4 C41 C40 100.94(13) . . . . ? B6 Co4 C41 C40 -169.02(12) . . . . ? B3 Co4 C41 C40 58.79(15) . . . . ? B2 Co4 C41 C40 -115.0(2) . . . . ? C40 C41 C42 C43 3.3(2) . . . . ? Co4 C41 C42 C43 -60.70(15) . . . . ? C40 C41 C42 Co4 63.97(14) . . . . ? C1 Co4 C42 C43 -18.0(2) . . . . ? C41 Co4 C42 C43 119.29(18) . . . . ? B10 Co4 C42 C43 -152.93(13) . . . . ? C40 Co4 C42 C43 80.79(13) . . . . ? C44 Co4 C42 C43 38.08(12) . . . . ? B7 Co4 C42 C43 167.15(12) . . . . ? B6 Co4 C42 C43 -103.73(13) . . . . ? B3 Co4 C42 C43 105.3(3) . . . . ? B2 Co4 C42 C43 -59.90(14) . . . . ? C1 Co4 C42 C41 -137.27(15) . . . . ? C43 Co4 C42 C41 -119.29(18) . . . . ? B10 Co4 C42 C41 87.78(13) . . . . ? C40 Co4 C42 C41 -38.49(12) . . . . ? C44 Co4 C42 C41 -81.21(13) . . . . ? B7 Co4 C42 C41 47.86(16) . . . . ? B6 Co4 C42 C41 136.98(13) . . . . ? B3 Co4 C42 C41 -13.9(4) . . . . ? B2 Co4 C42 C41 -179.19(12) . . . . ? C41 C42 C43 C44 -2.9(2) . . . . ? Co4 C42 C43 C44 -62.85(14) . . . . ? C41 C42 C43 Co4 59.97(14) . . . . ? C1 Co4 C43 C42 169.88(12) . . . . ? C41 Co4 C43 C42 -38.00(12) . . . . ? B10 Co4 C43 C42 35.07(16) . . . . ? C40 Co4 C43 C42 -81.44(13) . . . . ? C44 Co4 C43 C42 -117.71(17) . . . . ? B7 Co4 C43 C42 -36.6(3) . . . . ? B6 Co4 C43 C42 80.60(13) . . . . ? B3 Co4 C43 C42 -156.69(14) . . . . ? B2 Co4 C43 C42 129.35(13) . . . . ? C1 Co4 C43 C44 -72.41(12) . . . . ? C42 Co4 C43 C44 117.71(17) . . . . ? C41 Co4 C43 C44 79.71(12) . . . . ? B10 Co4 C43 C44 152.78(12) . . . . ? C40 Co4 C43 C44 36.27(11) . . . . ? B7 Co4 C43 C44 81.1(3) . . . . ? B6 Co4 C43 C44 -161.69(11) . . . . ? B3 Co4 C43 C44 -38.98(18) . . . . ? B2 Co4 C43 C44 -112.94(12) . . . . ? C42 C43 C44 C45 -179.6(2) . . . . ? Co4 C43 C44 C45 120.4(2) . . . . ? C42 C43 C44 C40 1.4(2) . . . . ? Co4 C43 C44 C40 -58.52(14) . . . . ? C42 C43 C44 Co4 59.91(14) . . . . ? C48 C40 C44 C45 0.1(3) . . . . ? C41 C40 C44 C45 -178.50(18) . . . . ? Co4 C40 C44 C45 -122.60(18) . . . . ? C48 C40 C44 C43 179.22(18) . . . . ? C41 C40 C44 C43 0.6(2) . . . . ? Co4 C40 C44 C43 56.53(14) . . . . ? C48 C40 C44 Co4 122.69(18) . . . . ? C41 C40 C44 Co4 -55.91(14) . . . . ? C1 Co4 C44 C45 -11.84(19) . . . . ? C42 Co4 C44 C45 -165.1(2) . . . . ? C41 Co4 C44 C45 150.1(2) . . . . ? C43 Co4 C44 C45 -126.5(2) . . . . ? B10 Co4 C44 C45 165.7(2) . . . . ? C40 Co4 C44 C45 113.1(2) . . . . ? B7 Co4 C44 C45 78.7(2) . . . . ? B6 Co4 C44 C45 -99.3(2) . . . . ? B3 Co4 C44 C45 29.2(2) . . . . ? B2 Co4 C44 C45 -52.5(2) . . . . ? C1 Co4 C44 C43 114.64(12) . . . . ? C42 Co4 C44 C43 -38.60(12) . . . . ? C41 Co4 C44 C43 -83.37(13) . . . . ? B10 Co4 C44 C43 -67.8(2) . . . . ? C40 Co4 C44 C43 -120.46(16) . . . . ? B7 Co4 C44 C43 -154.81(13) . . . . ? B6 Co4 C44 C43 27.13(17) . . . . ? B3 Co4 C44 C43 155.72(12) . . . . ? B2 Co4 C44 C43 73.94(13) . . . . ? C1 Co4 C44 C40 -124.90(12) . . . . ? C42 Co4 C44 C40 81.87(12) . . . . ? C41 Co4 C44 C40 37.09(11) . . . . ? C43 Co4 C44 C40 120.46(16) . . . . ? B10 Co4 C44 C40 52.6(2) . . . . ? B7 Co4 C44 C40 -34.35(16) . . . . ? B6 Co4 C44 C40 147.60(13) . . . . ? B3 Co4 C44 C40 -83.81(12) . . . . ? B2 Co4 C44 C40 -165.60(12) . . . . ? C43 C44 C45 C46 -179.6(2) . . . . ? C40 C44 C45 C46 -0.7(3) . . . . ? Co4 C44 C45 C46 -87.8(2) . . . . ? C44 C45 C46 C47 0.4(3) . . . . ? C45 C46 C47 C48 0.7(3) . . . . ? C46 C47 C48 C40 -1.3(3) . . . . ? C41 C40 C48 C47 179.1(2) . . . . ? C44 C40 C48 C47 0.9(3) . . . . ? Co4 C40 C48 C47 88.4(2) . . . . ? _diffrn_measured_fraction_theta_max 0.926 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.981 _refine_diff_density_max 0.383 _refine_diff_density_min -0.449 _refine_diff_density_rms 0.068 #===end data_x82671 _database_code_depnum_ccdc_archive 'CCDC 766300' #TrackingRef 'indenyl2010.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; 2009-02-24 # Formatted by publCIF ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C11 H19 B10 Co, C H2 Cl2 ' _chemical_formula_sum 'C12 H21 B10 Cl2 Co' _chemical_formula_weight 403.22 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' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1)/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 11.4396(5) _cell_length_b 8.7217(3) _cell_length_c 19.2249(9) _cell_angle_alpha 90.00 _cell_angle_beta 107.299(2) _cell_angle_gamma 90.00 _cell_volume 1831.36(13) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 9886 _cell_measurement_theta_min 2.22 _cell_measurement_theta_max 28.48 _exptl_crystal_description Needle _exptl_crystal_colour red _exptl_crystal_size_max 0.78 _exptl_crystal_size_mid 0.24 _exptl_crystal_size_min 0.18 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.462 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 816 _exptl_absorpt_coefficient_mu 1.219 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.4497 _exptl_absorpt_correction_T_max 0.8104 _exptl_absorpt_process_details 'SADABS (Bruker, 2008)' _exptl_special_details ; 2009-02-24 # Formatted by publCIF ; _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 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 46198 _diffrn_reflns_av_R_equivalents 0.0476 _diffrn_reflns_av_sigmaI/netI 0.0253 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_theta_min 2.22 _diffrn_reflns_theta_max 28.50 _reflns_number_total 4640 _reflns_number_gt 4135 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker APEX2' _computing_cell_refinement 'Bruker SAINT' _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^)+(0.0243P)^2^+1.8024P] 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 4640 _refine_ls_number_parameters 262 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0418 _refine_ls_R_factor_gt 0.0349 _refine_ls_wR_factor_ref 0.0757 _refine_ls_wR_factor_gt 0.0731 _refine_ls_goodness_of_fit_ref 1.131 _refine_ls_restrained_S_all 1.131 _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 0.98993(2) 0.23737(3) 0.172705(12) 0.00832(7) Uani 1 1 d . . . C1 C 1.10464(17) 0.0547(2) 0.18119(10) 0.0132(3) Uani 1 1 d . . . H1 H 1.177(2) 0.056(3) 0.1677(12) 0.016 Uiso 1 1 d . . . B2 B 0.9871(2) 0.0080(2) 0.12255(11) 0.0133(4) Uani 1 1 d . . . H2 H 0.992(2) -0.014(2) 0.0693(12) 0.016 Uiso 1 1 d . . . B3 B 1.11757(19) 0.1038(2) 0.25994(11) 0.0137(4) Uani 1 1 d . . . H3 H 1.208(2) 0.143(2) 0.2945(12) 0.016 Uiso 1 1 d . . . B5 B 1.05141(19) -0.1036(2) 0.21868(11) 0.0136(4) Uani 1 1 d . . . H5 H 1.113(2) -0.199(3) 0.2245(12) 0.016 Uiso 1 1 d . . . B6 B 0.84181(19) 0.0758(2) 0.13215(11) 0.0120(4) Uani 1 1 d . . . H6 H 0.7738(19) 0.108(2) 0.0823(11) 0.014 Uiso 1 1 d . . . B7 B 0.98182(19) 0.1793(2) 0.27945(11) 0.0123(4) Uani 1 1 d . . . H7 H 0.9959(19) 0.273(2) 0.3154(12) 0.015 Uiso 1 1 d . . . B8 B 1.03017(19) -0.0107(2) 0.30450(11) 0.0126(4) Uani 1 1 d . . . H8 H 1.0846(19) -0.045(2) 0.3595(12) 0.015 Uiso 1 1 d . . . B9 B 0.88738(19) -0.1156(2) 0.15459(11) 0.0133(4) Uani 1 1 d . . . H9 H 0.857(2) -0.210(3) 0.1177(12) 0.016 Uiso 1 1 d . . . C10 C 0.84802(16) 0.1593(2) 0.21243(10) 0.0113(3) Uani 1 1 d . . . H10 H 0.791(2) 0.232(2) 0.2108(12) 0.014 Uiso 1 1 d . . . B11 B 0.92003(19) -0.1353(2) 0.24940(11) 0.0124(4) Uani 1 1 d . . . H11 H 0.911(2) -0.248(2) 0.2727(12) 0.015 Uiso 1 1 d . . . B12 B 0.79214(19) -0.0248(2) 0.19752(11) 0.0135(4) Uani 1 1 d . . . H12 H 0.698(2) -0.049(2) 0.1883(11) 0.016 Uiso 1 1 d . . . B13 B 0.87569(19) 0.0369(2) 0.28567(11) 0.0129(4) Uani 1 1 d . . . H13 H 0.8313(19) 0.048(2) 0.3280(12) 0.016 Uiso 1 1 d . . . C40 C 1.01079(17) 0.3614(2) 0.08152(10) 0.0126(3) Uani 1 1 d . . . C41 C 1.11495(17) 0.3751(2) 0.14596(10) 0.0147(4) Uani 1 1 d . . . H41 H 1.2013 0.3467 0.1497 0.018 Uiso 1 1 calc R . . C42 C 1.07471(18) 0.4455(2) 0.20171(10) 0.0158(4) Uani 1 1 d . . . H42 H 1.1279 0.4744 0.2514 0.019 Uiso 1 1 calc R . . C43 C 0.94626(18) 0.4666(2) 0.17489(10) 0.0150(4) Uani 1 1 d . . . H43 H 0.8934 0.5121 0.2026 0.018 Uiso 1 1 calc R . . C44 C 0.90592(16) 0.4205(2) 0.09923(10) 0.0125(3) Uani 1 1 d . . . C45 C 0.78921(18) 0.4225(2) 0.04555(10) 0.0168(4) Uani 1 1 d . . . H45 H 0.7192 0.4623 0.0562 0.020 Uiso 1 1 calc R . . C46 C 0.78128(19) 0.3651(2) -0.02199(11) 0.0196(4) Uani 1 1 d . . . H46 H 0.7043 0.3657 -0.0586 0.024 Uiso 1 1 calc R . . C47 C 0.8852(2) 0.3043(2) -0.03899(10) 0.0195(4) Uani 1 1 d . . . H47 H 0.8752 0.2649 -0.0865 0.023 Uiso 1 1 calc R . . C48 C 0.99853(18) 0.3011(2) 0.01081(10) 0.0153(4) Uani 1 1 d . . . H48 H 1.0670 0.2600 -0.0012 0.018 Uiso 1 1 calc R . . C1S C 0.4785(2) 0.1650(3) 0.06429(11) 0.0265(5) Uani 1 1 d . . . H1S1 H 0.5117 0.2456 0.1011 0.032 Uiso 1 1 calc R . . H1S2 H 0.5395 0.0812 0.0725 0.032 Uiso 1 1 calc R . . Cl2 Cl 0.45514(5) 0.24185(7) -0.02361(3) 0.03287(13) Uani 1 1 d . . . Cl3 Cl 0.34034(7) 0.09296(8) 0.07546(4) 0.04427(17) 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 Co4 0.00924(11) 0.00608(11) 0.00962(11) 0.00020(8) 0.00276(8) -0.00051(9) C1 0.0136(8) 0.0094(8) 0.0191(9) 0.0038(7) 0.0086(7) 0.0032(6) B2 0.0192(10) 0.0084(9) 0.0137(9) 0.0007(7) 0.0070(8) 0.0010(7) B3 0.0105(9) 0.0125(9) 0.0168(10) 0.0036(7) 0.0018(8) 0.0014(7) B5 0.0149(10) 0.0101(9) 0.0157(9) 0.0017(7) 0.0046(8) 0.0012(7) B6 0.0134(9) 0.0099(9) 0.0113(9) 0.0004(7) 0.0014(7) -0.0020(7) B7 0.0146(9) 0.0121(9) 0.0101(9) -0.0015(7) 0.0034(7) -0.0018(7) B8 0.0146(9) 0.0119(9) 0.0109(9) 0.0012(7) 0.0030(7) -0.0014(7) B9 0.0170(10) 0.0101(9) 0.0121(9) -0.0004(7) 0.0032(8) -0.0020(7) C10 0.0099(8) 0.0098(8) 0.0151(8) -0.0005(6) 0.0051(7) 0.0005(6) B11 0.0133(9) 0.0104(9) 0.0132(9) 0.0015(7) 0.0038(7) -0.0017(7) B12 0.0121(9) 0.0122(9) 0.0148(10) 0.0011(7) 0.0020(7) -0.0026(7) B13 0.0148(10) 0.0132(9) 0.0120(9) 0.0006(7) 0.0057(8) -0.0024(7) C40 0.0155(9) 0.0079(8) 0.0153(8) 0.0037(6) 0.0057(7) -0.0007(6) C41 0.0139(9) 0.0109(8) 0.0200(9) 0.0033(7) 0.0060(7) -0.0032(7) C42 0.0206(9) 0.0088(8) 0.0162(9) 0.0002(7) 0.0027(7) -0.0061(7) C43 0.0225(9) 0.0063(8) 0.0175(9) -0.0004(6) 0.0079(7) -0.0002(7) C44 0.0164(9) 0.0065(8) 0.0153(8) 0.0023(6) 0.0056(7) 0.0008(6) C45 0.0170(9) 0.0137(9) 0.0193(9) 0.0052(7) 0.0045(7) 0.0039(7) C46 0.0229(10) 0.0148(9) 0.0163(9) 0.0062(7) -0.0017(8) 0.0020(7) C47 0.0331(11) 0.0126(9) 0.0122(9) 0.0025(7) 0.0057(8) 0.0011(8) C48 0.0252(10) 0.0084(8) 0.0154(9) 0.0033(6) 0.0107(7) 0.0015(7) C1S 0.0248(11) 0.0337(12) 0.0186(10) -0.0052(9) 0.0029(8) 0.0056(9) Cl2 0.0327(3) 0.0391(3) 0.0263(3) 0.0033(2) 0.0080(2) 0.0040(2) Cl3 0.0466(4) 0.0485(4) 0.0463(4) 0.0005(3) 0.0270(3) -0.0025(3) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Co4 C1 2.0392(18) . ? Co4 C41 2.0470(18) . ? Co4 C42 2.0555(18) . ? Co4 C43 2.0642(18) . ? Co4 C10 2.1023(17) . ? Co4 C40 2.1328(17) . ? Co4 B7 2.142(2) . ? Co4 C44 2.1596(17) . ? Co4 B6 2.163(2) . ? Co4 B3 2.201(2) . ? Co4 B2 2.217(2) . ? C1 B2 1.531(3) . ? C1 B3 1.538(3) . ? C1 B5 1.749(3) . ? C1 H1 0.94(2) . ? B2 B9 1.806(3) . ? B2 B6 1.825(3) . ? B2 B5 2.024(3) . ? B2 H2 1.06(2) . ? B3 B8 1.800(3) . ? B3 B7 1.825(3) . ? B3 B5 2.029(3) . ? B3 H3 1.10(2) . ? B5 B11 1.792(3) . ? B5 B9 1.917(3) . ? B5 B8 1.917(3) . ? B5 H5 1.08(2) . ? B6 C10 1.689(3) . ? B6 B12 1.760(3) . ? B6 B9 1.764(3) . ? B6 H6 1.08(2) . ? B7 C10 1.691(3) . ? B7 B13 1.766(3) . ? B7 B8 1.768(3) . ? B7 H7 1.05(2) . ? B8 B13 1.745(3) . ? B8 B11 1.760(3) . ? B8 H8 1.10(2) . ? B9 B12 1.741(3) . ? B9 B11 1.757(3) . ? B9 H9 1.07(2) . ? C10 B13 1.720(3) . ? C10 B12 1.721(3) . ? C10 H10 0.90(2) . ? B11 B12 1.788(3) . ? B11 B13 1.792(3) . ? B11 H11 1.10(2) . ? B12 B13 1.764(3) . ? B12 H12 1.06(2) . ? B13 H13 1.08(2) . ? C40 C48 1.425(3) . ? C40 C44 1.436(2) . ? C40 C41 1.446(3) . ? C41 C42 1.425(3) . ? C41 H41 1.0000 . ? C42 C43 1.417(3) . ? C42 H42 1.0000 . ? C43 C44 1.446(3) . ? C43 H43 1.0000 . ? C44 C45 1.424(3) . ? C45 C46 1.369(3) . ? C45 H45 0.9500 . ? C46 C47 1.425(3) . ? C46 H46 0.9500 . ? C47 C48 1.364(3) . ? C47 H47 0.9500 . ? C48 H48 0.9500 . ? C1S Cl2 1.763(2) . ? C1S Cl3 1.772(2) . ? 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 C1 Co4 C41 89.85(7) . . ? C1 Co4 C42 115.32(8) . . ? C41 Co4 C42 40.66(7) . . ? C1 Co4 C43 155.34(8) . . ? C41 Co4 C43 68.17(7) . . ? C42 Co4 C43 40.24(8) . . ? C1 Co4 C10 105.43(7) . . ? C41 Co4 C10 162.55(7) . . ? C42 Co4 C10 122.72(7) . . ? C43 Co4 C10 95.08(7) . . ? C1 Co4 C40 103.61(7) . . ? C41 Co4 C40 40.41(7) . . ? C42 Co4 C40 67.41(7) . . ? C43 Co4 C40 67.19(7) . . ? C10 Co4 C40 138.59(7) . . ? C1 Co4 B7 87.06(8) . . ? C41 Co4 B7 127.73(8) . . ? C42 Co4 B7 95.76(8) . . ? C43 Co4 B7 97.47(8) . . ? C10 Co4 B7 46.95(7) . . ? C40 Co4 B7 162.66(7) . . ? C1 Co4 C44 141.33(7) . . ? C41 Co4 C44 67.04(7) . . ? C42 Co4 C44 66.82(7) . . ? C43 Co4 C44 39.96(7) . . ? C10 Co4 C44 103.63(7) . . ? C40 Co4 C44 39.10(7) . . ? B7 Co4 C44 131.60(7) . . ? C1 Co4 B6 86.37(8) . . ? C41 Co4 B6 145.36(8) . . ? C42 Co4 B6 158.26(8) . . ? C43 Co4 B6 118.02(8) . . ? C10 Co4 B6 46.62(7) . . ? C40 Co4 B6 107.53(7) . . ? B7 Co4 B6 86.49(8) . . ? C44 Co4 B6 95.59(7) . . ? C1 Co4 B3 42.30(8) . . ? C41 Co4 B3 98.47(8) . . ? C42 Co4 B3 96.21(8) . . ? C43 Co4 B3 127.36(8) . . ? C10 Co4 B3 87.75(7) . . ? C40 Co4 B3 133.13(7) . . ? B7 Co4 B3 49.67(8) . . ? C44 Co4 B3 162.79(7) . . ? B6 Co4 B3 101.59(8) . . ? C1 Co4 B2 41.90(8) . . ? C41 Co4 B2 109.95(8) . . ? C42 Co4 B2 149.28(8) . . ? C43 Co4 B2 155.59(8) . . ? C10 Co4 B2 87.29(7) . . ? C40 Co4 B2 95.22(7) . . ? B7 Co4 B2 101.77(8) . . ? C44 Co4 B2 115.91(7) . . ? B6 Co4 B2 49.23(8) . . ? B3 Co4 B2 76.96(8) . . ? B2 C1 B3 127.26(16) . . ? B2 C1 B5 75.88(13) . . ? B3 C1 B5 75.94(13) . . ? B2 C1 Co4 75.26(10) . . ? B3 C1 Co4 74.49(10) . . ? B5 C1 Co4 110.80(11) . . ? B2 C1 H1 117.0(13) . . ? B3 C1 H1 115.8(13) . . ? B5 C1 H1 124.4(14) . . ? Co4 C1 H1 124.8(14) . . ? C1 B2 B9 114.42(15) . . ? C1 B2 B6 117.80(15) . . ? B9 B2 B6 58.15(11) . . ? C1 B2 B5 56.93(11) . . ? B9 B2 B5 59.76(11) . . ? B6 B2 B5 99.11(13) . . ? C1 B2 Co4 62.84(10) . . ? B9 B2 Co4 108.63(12) . . ? B6 B2 Co4 63.85(9) . . ? B5 B2 Co4 94.73(10) . . ? C1 B2 H2 118.0(12) . . ? B9 B2 H2 116.2(12) . . ? B6 B2 H2 118.2(12) . . ? B5 B2 H2 133.0(12) . . ? Co4 B2 H2 126.0(12) . . ? C1 B3 B8 114.20(15) . . ? C1 B3 B7 117.65(15) . . ? B8 B3 B7 58.36(11) . . ? C1 B3 B5 56.73(11) . . ? B8 B3 B5 59.74(11) . . ? B7 B3 B5 99.24(13) . . ? C1 B3 Co4 63.21(10) . . ? B8 B3 Co4 108.65(12) . . ? B7 B3 Co4 63.48(9) . . ? B5 B3 Co4 95.05(10) . . ? C1 B3 H3 118.7(11) . . ? B8 B3 H3 115.9(11) . . ? B7 B3 H3 117.6(11) . . ? B5 B3 H3 133.4(11) . . ? Co4 B3 H3 125.8(11) . . ? C1 B5 B11 133.37(15) . . ? C1 B5 B9 99.94(13) . . ? B11 B5 B9 56.42(11) . . ? C1 B5 B8 99.79(13) . . ? B11 B5 B8 56.52(11) . . ? B9 B5 B8 103.06(13) . . ? C1 B5 B2 47.18(10) . . ? B11 B5 B2 105.22(13) . . ? B9 B5 B2 54.47(10) . . ? B8 B5 B2 118.56(13) . . ? C1 B5 B3 47.32(10) . . ? B11 B5 B3 105.12(13) . . ? B9 B5 B3 118.70(13) . . ? B8 B5 B3 54.19(10) . . ? B2 B5 B3 85.43(11) . . ? C1 B5 H5 110.7(12) . . ? B11 B5 H5 115.9(12) . . ? B9 B5 H5 120.8(12) . . ? B8 B5 H5 119.0(12) . . ? B2 B5 H5 121.1(12) . . ? B3 B5 H5 119.4(12) . . ? C10 B6 B12 59.82(11) . . ? C10 B6 B9 104.80(14) . . ? B12 B6 B9 59.19(12) . . ? C10 B6 B2 116.11(14) . . ? B12 B6 B2 114.05(14) . . ? B9 B6 B2 60.40(11) . . ? C10 B6 Co4 64.80(9) . . ? B12 B6 Co4 116.89(12) . . ? B9 B6 Co4 112.67(12) . . ? B2 B6 Co4 66.92(9) . . ? C10 B6 H6 121.5(11) . . ? B12 B6 H6 117.7(11) . . ? B9 B6 H6 123.3(12) . . ? B2 B6 H6 115.7(11) . . ? Co4 B6 H6 115.5(12) . . ? C10 B7 B13 59.63(11) . . ? C10 B7 B8 104.48(14) . . ? B13 B7 B8 59.20(11) . . ? C10 B7 B3 116.03(14) . . ? B13 B7 B3 113.86(14) . . ? B8 B7 B3 60.11(11) . . ? C10 B7 Co4 65.28(9) . . ? B13 B7 Co4 117.25(12) . . ? B8 B7 Co4 112.56(12) . . ? B3 B7 Co4 66.84(9) . . ? C10 B7 H7 120.5(12) . . ? B13 B7 H7 118.4(12) . . ? B8 B7 H7 125.1(12) . . ? B3 B7 H7 116.2(12) . . ? Co4 B7 H7 113.8(12) . . ? B13 B8 B11 61.48(12) . . ? B13 B8 B7 60.34(12) . . ? B11 B8 B7 107.75(14) . . ? B13 B8 B3 116.16(14) . . ? B11 B8 B3 117.11(14) . . ? B7 B8 B3 61.54(11) . . ? B13 B8 B5 107.55(14) . . ? B11 B8 B5 58.16(11) . . ? B7 B8 B5 105.72(13) . . ? B3 B8 B5 66.07(11) . . ? B13 B8 H8 120.9(11) . . ? B11 B8 H8 120.8(11) . . ? B7 B8 H8 124.0(11) . . ? B3 B8 H8 111.9(11) . . ? B5 B8 H8 122.2(11) . . ? B12 B9 B11 61.48(12) . . ? B12 B9 B6 60.28(12) . . ? B11 B9 B6 107.61(14) . . ? B12 B9 B2 115.98(14) . . ? B11 B9 B2 116.83(14) . . ? B6 B9 B2 61.45(11) . . ? B12 B9 B5 107.54(14) . . ? B11 B9 B5 58.21(11) . . ? B6 B9 B5 105.48(13) . . ? B2 B9 B5 65.77(11) . . ? B12 B9 H9 122.2(12) . . ? B11 B9 H9 122.6(12) . . ? B6 B9 H9 123.2(12) . . ? B2 B9 H9 110.3(12) . . ? B5 B9 H9 122.2(12) . . ? B6 C10 B7 121.55(14) . . ? B6 C10 B13 115.35(14) . . ? B7 C10 B13 62.33(11) . . ? B6 C10 B12 62.15(11) . . ? B7 C10 B12 115.48(14) . . ? B13 C10 B12 61.69(11) . . ? B6 C10 Co4 68.58(9) . . ? B7 C10 Co4 67.77(9) . . ? B13 C10 Co4 121.63(12) . . ? B12 C10 Co4 122.04(12) . . ? B6 C10 H10 115.9(14) . . ? B7 C10 H10 115.6(14) . . ? B13 C10 H10 114.9(14) . . ? B12 C10 H10 115.1(14) . . ? Co4 C10 H10 112.6(14) . . ? B9 B11 B8 117.21(14) . . ? B9 B11 B12 58.81(12) . . ? B8 B11 B12 108.88(14) . . ? B9 B11 B13 108.92(14) . . ? B8 B11 B13 58.86(11) . . ? B12 B11 B13 59.06(11) . . ? B9 B11 B5 65.38(12) . . ? B8 B11 B5 65.32(12) . . ? B12 B11 B5 111.11(14) . . ? B13 B11 B5 111.15(14) . . ? B9 B11 H11 119.6(11) . . ? B8 B11 H11 116.5(11) . . ? B12 B11 H11 123.3(12) . . ? B13 B11 H11 121.3(11) . . ? B5 B11 H11 117.7(11) . . ? C10 B12 B9 104.46(14) . . ? C10 B12 B6 58.03(11) . . ? B9 B12 B6 60.53(12) . . ? C10 B12 B13 59.13(11) . . ? B9 B12 B13 110.95(14) . . ? B6 B12 B13 109.63(14) . . ? C10 B12 B11 102.02(13) . . ? B9 B12 B11 59.71(12) . . ? B6 B12 B11 106.44(14) . . ? B13 B12 B11 60.58(12) . . ? C10 B12 H12 121.4(12) . . ? B9 B12 H12 125.4(12) . . ? B6 B12 H12 120.5(12) . . ? B13 B12 H12 117.0(12) . . ? B11 B12 H12 127.5(12) . . ? C10 B13 B8 104.24(14) . . ? C10 B13 B12 59.18(11) . . ? B8 B13 B12 110.65(15) . . ? C10 B13 B7 58.04(11) . . ? B8 B13 B7 60.46(12) . . ? B12 B13 B7 109.67(14) . . ? C10 B13 B11 101.91(13) . . ? B8 B13 B11 59.67(12) . . ? B12 B13 B11 60.36(12) . . ? B7 B13 B11 106.46(14) . . ? C10 B13 H13 123.2(12) . . ? B8 B13 H13 122.4(11) . . ? B12 B13 H13 120.4(11) . . ? B7 B13 H13 118.4(12) . . ? B11 B13 H13 127.9(12) . . ? C48 C40 C44 120.42(17) . . ? C48 C40 C41 132.06(17) . . ? C44 C40 C41 107.51(16) . . ? C48 C40 Co4 126.40(13) . . ? C44 C40 Co4 71.46(10) . . ? C41 C40 Co4 66.60(10) . . ? C42 C41 C40 108.16(16) . . ? C42 C41 Co4 69.99(10) . . ? C40 C41 Co4 72.99(10) . . ? C42 C41 H41 125.9 . . ? C40 C41 H41 125.9 . . ? Co4 C41 H41 125.9 . . ? C43 C42 C41 108.31(16) . . ? C43 C42 Co4 70.21(10) . . ? C41 C42 Co4 69.35(10) . . ? C43 C42 H42 125.8 . . ? C41 C42 H42 125.8 . . ? Co4 C42 H42 125.8 . . ? C42 C43 C44 108.43(16) . . ? C42 C43 Co4 69.55(10) . . ? C44 C43 Co4 73.57(10) . . ? C42 C43 H43 125.7 . . ? C44 C43 H43 125.7 . . ? Co4 C43 H43 125.7 . . ? C45 C44 C40 120.10(17) . . ? C45 C44 C43 132.50(17) . . ? C40 C44 C43 107.39(16) . . ? C45 C44 Co4 128.44(13) . . ? C40 C44 Co4 69.44(10) . . ? C43 C44 Co4 66.46(10) . . ? C46 C45 C44 117.79(18) . . ? C46 C45 H45 121.1 . . ? C44 C45 H45 121.1 . . ? C45 C46 C47 121.93(18) . . ? C45 C46 H46 119.0 . . ? C47 C46 H46 119.0 . . ? C48 C47 C46 122.03(18) . . ? C48 C47 H47 119.0 . . ? C46 C47 H47 119.0 . . ? C47 C48 C40 117.72(18) . . ? C47 C48 H48 121.1 . . ? C40 C48 H48 121.1 . . ? Cl2 C1S Cl3 111.37(12) . . ? Cl2 C1S H1S1 109.4 . . ? Cl3 C1S H1S1 109.4 . . ? Cl2 C1S H1S2 109.4 . . ? Cl3 C1S H1S2 109.4 . . ? H1S1 C1S H1S2 108.0 . . ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 0.406 _refine_diff_density_min -0.345 _refine_diff_density_rms 0.065 #===end data_2676m _database_code_depnum_ccdc_archive 'CCDC 766301' #TrackingRef 'indenyl2010.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; 2009-02-24 # Formatted by publCIF ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C11 H19 B10 Co' _chemical_formula_sum 'C11 H19 B10 Co' _chemical_formula_weight 318.29 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 Pnma loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z' 'x+1/2, -y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z' '-x-1/2, y-1/2, z-1/2' _cell_length_a 17.3192(17) _cell_length_b 11.7891(11) _cell_length_c 7.2997(7) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 1490.4(2) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 9222 _cell_measurement_theta_min 2.35 _cell_measurement_theta_max 26.53 _exptl_crystal_description PLATE _exptl_crystal_colour red _exptl_crystal_size_max 0.58 _exptl_crystal_size_mid 0.32 _exptl_crystal_size_min 0.04 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.418 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 648 _exptl_absorpt_coefficient_mu 1.131 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.5599 _exptl_absorpt_correction_T_max 0.9562 _exptl_absorpt_process_details 'SADABS (Bruker, 2008)' _exptl_special_details ; 2009-02-24 # Formatted by publCIF ; _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 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 31925 _diffrn_reflns_av_R_equivalents 0.0471 _diffrn_reflns_av_sigmaI/netI 0.0230 _diffrn_reflns_limit_h_min -22 _diffrn_reflns_limit_h_max 23 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -9 _diffrn_reflns_limit_l_max 9 _diffrn_reflns_theta_min 2.35 _diffrn_reflns_theta_max 28.36 _reflns_number_total 1945 _reflns_number_gt 1743 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker APEX2' _computing_cell_refinement 'Bruker SAINT' _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^)+(0.0000P)^2^+10.5368P] 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 1945 _refine_ls_number_parameters 137 _refine_ls_number_restraints 17 _refine_ls_R_factor_all 0.0774 _refine_ls_R_factor_gt 0.0710 _refine_ls_wR_factor_ref 0.1663 _refine_ls_wR_factor_gt 0.1645 _refine_ls_goodness_of_fit_ref 1.367 _refine_ls_restrained_S_all 1.386 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Co4 Co 0.76477(5) 0.7500 0.80157(11) 0.0196(2) Uani 1 2 d S . . C1 C 0.7280(6) 0.8432(9) 1.0290(13) 0.028(3) Uani 0.50 1 d PD . . H1 H 0.759(6) 0.896(8) 1.128(12) 0.034 Uiso 0.50 1 d PD . . B2 B 0.6930(4) 0.8937(7) 0.8804(10) 0.0420(19) Uani 1 1 d D . . H2 H 0.713(3) 0.982(2) 0.873(9) 0.050 Uiso 1 1 d D . . B3 B 0.7163(7) 0.7810(9) 1.0722(15) 0.026(4) Uani 0.50 1 d PDU . . H3 H 0.750(5) 0.808(9) 1.194(9) 0.031 Uiso 0.50 1 d PD . . B5 B 0.6249(3) 0.8307(6) 1.0546(7) 0.0263(12) Uani 1 1 d D . . H5 H 0.604(3) 0.874(4) 1.178(5) 0.032 Uiso 1 1 d D . . B6 B 0.6687(3) 0.8262(5) 0.6708(7) 0.0211(11) Uani 1 1 d D . . H6 H 0.672(3) 0.867(4) 0.537(4) 0.025 Uiso 1 1 d D . . B9 B 0.5957(3) 0.8720(5) 0.8252(8) 0.0239(11) Uani 1 1 d D . . H9 H 0.555(2) 0.941(3) 0.792(7) 0.029 Uiso 1 1 d D . . B11 B 0.5576(4) 0.7500 0.9313(10) 0.0185(14) Uani 1 2 d SD . . H11 H 0.4957(15) 0.7500 0.962(10) 0.022 Uiso 1 2 d SD . . C12 C 0.5873(4) 0.7500 0.7086(9) 0.0205(13) Uani 1 2 d SD . . H12 H 0.545(3) 0.7500 0.598(7) 0.025 Uiso 1 2 d SD . . C40 C 0.8795(2) 0.8116(4) 0.8461(6) 0.0161(9) Uani 1 1 d . . . C41 C 0.8466(3) 0.8475(5) 0.6744(6) 0.0262(11) Uani 1 1 d . . . H41 H 0.8399 0.9278 0.6333 0.031 Uiso 1 1 calc R . . C42 C 0.8296(4) 0.7500 0.5703(9) 0.0274(17) Uani 1 2 d S . . H42 H 0.8089 0.7500 0.4424 0.033 Uiso 1 2 calc SR . . C43 C 0.9077(3) 0.8713(4) 1.0008(6) 0.0198(9) Uani 1 1 d . . . H43 H 0.9079 0.9519 1.0030 0.024 Uiso 1 1 calc R . . C44 C 0.9344(3) 0.8105(4) 1.1464(6) 0.0207(10) Uani 1 1 d . . . H44 H 0.9535 0.8497 1.2506 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 0.0116(4) 0.0388(5) 0.0082(4) 0.000 0.0003(3) 0.000 C1 0.018(5) 0.046(8) 0.021(5) -0.019(5) 0.005(4) -0.010(5) B2 0.021(3) 0.054(4) 0.051(4) -0.038(4) 0.012(3) -0.006(3) B3 0.015(4) 0.049(11) 0.015(4) -0.010(5) 0.004(4) -0.010(5) B5 0.022(3) 0.040(3) 0.018(2) -0.009(2) 0.005(2) -0.006(2) B6 0.019(2) 0.028(3) 0.017(2) 0.002(2) 0.0037(19) 0.000(2) B9 0.022(2) 0.026(3) 0.024(3) 0.002(2) 0.008(2) 0.003(2) B11 0.015(3) 0.029(4) 0.011(3) 0.000 0.002(3) 0.000 C12 0.014(3) 0.036(4) 0.012(3) 0.000 -0.002(2) 0.000 C40 0.0139(19) 0.022(2) 0.0127(18) 0.0046(17) 0.0004(15) -0.0011(17) C41 0.019(2) 0.047(3) 0.013(2) 0.014(2) 0.0021(17) 0.006(2) C42 0.016(3) 0.058(5) 0.008(3) 0.000 0.001(2) 0.000 C43 0.020(2) 0.019(2) 0.020(2) 0.0003(19) 0.0033(17) -0.0023(18) C44 0.017(2) 0.033(3) 0.0124(18) -0.0028(19) -0.0012(16) -0.0030(19) _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 2.028(7) . ? Co4 C41 2.048(5) 7_575 ? Co4 C41 2.048(5) . ? Co4 C1 2.090(10) . ? Co4 C1 2.090(10) 7_575 ? Co4 B6 2.119(5) 7_575 ? Co4 B6 2.119(5) . ? Co4 C40 2.141(4) . ? Co4 C40 2.141(4) 7_575 ? Co4 B3 2.178(11) . ? Co4 B3 2.178(11) 7_575 ? Co4 B2 2.179(7) . ? C1 B3 0.823(14) . ? C1 B2 1.378(12) . ? C1 B3 1.512(15) 7_575 ? C1 B5 1.801(12) . ? C1 H1 1.09(2) . ? C1 H3 1.33(7) . ? B2 B9 1.752(8) . ? B2 B6 1.776(8) . ? B2 B5 1.886(9) . ? B2 B3 1.972(12) . ? B2 H2 1.10(2) . ? B3 B3 0.73(2) 7_575 ? B3 C1 1.512(15) 7_575 ? B3 B5 1.692(13) . ? B3 B5 2.062(12) 7_575 ? B3 H1 1.60(6) . ? B3 H3 1.11(2) . ? B5 B11 1.753(8) . ? B5 B9 1.816(8) . ? B5 B5 1.902(13) 7_575 ? B5 B3 2.062(12) 7_575 ? B5 H5 1.10(2) . ? B6 C12 1.693(7) . ? B6 B9 1.778(7) . ? B6 B6 1.796(12) 7_575 ? B6 H6 1.09(2) . ? B9 C12 1.677(7) . ? B9 B11 1.761(7) . ? B9 H9 1.10(2) . ? B11 C12 1.705(9) . ? B11 B5 1.753(8) 7_575 ? B11 B9 1.761(7) 7_575 ? B11 H11 1.09(2) . ? C12 B9 1.677(7) 7_575 ? C12 B6 1.693(7) 7_575 ? C12 H12 1.09(2) . ? C40 C43 1.417(6) . ? C40 C41 1.440(6) . ? C40 C40 1.452(9) 7_575 ? C41 C42 1.409(7) . ? C41 H41 1.0000 . ? C42 C41 1.409(7) 7_575 ? C42 H42 1.0000 . ? C43 C44 1.363(6) . ? C43 H43 0.9500 . ? C44 C44 1.425(10) 7_575 ? C44 H44 0.9500 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C42 Co4 C41 40.45(18) . 7_575 ? C42 Co4 C41 40.45(18) . . ? C41 Co4 C41 68.3(3) 7_575 . ? C42 Co4 C1 146.1(3) . . ? C41 Co4 C1 150.0(3) 7_575 . ? C41 Co4 C1 106.0(3) . . ? C42 Co4 C1 146.1(3) . 7_575 ? C41 Co4 C1 106.0(3) 7_575 7_575 ? C41 Co4 C1 150.0(3) . 7_575 ? C1 Co4 C1 63.4(6) . 7_575 ? C42 Co4 B6 93.4(2) . 7_575 ? C41 Co4 B6 95.85(19) 7_575 7_575 ? C41 Co4 B6 125.29(19) . 7_575 ? C1 Co4 B6 110.0(3) . 7_575 ? C1 Co4 B6 84.0(3) 7_575 7_575 ? C42 Co4 B6 93.4(2) . . ? C41 Co4 B6 125.29(19) 7_575 . ? C41 Co4 B6 95.85(19) . . ? C1 Co4 B6 84.0(3) . . ? C1 Co4 B6 110.0(3) 7_575 . ? B6 Co4 B6 50.2(3) 7_575 . ? C42 Co4 C40 67.2(2) . . ? C41 Co4 C40 67.44(18) 7_575 . ? C41 Co4 C40 40.15(16) . . ? C1 Co4 C40 89.1(3) . . ? C1 Co4 C40 109.9(3) 7_575 . ? B6 Co4 C40 160.32(18) 7_575 . ? B6 Co4 C40 130.85(19) . . ? C42 Co4 C40 67.2(2) . 7_575 ? C41 Co4 C40 40.15(16) 7_575 7_575 ? C41 Co4 C40 67.44(18) . 7_575 ? C1 Co4 C40 109.9(3) . 7_575 ? C1 Co4 C40 89.1(3) 7_575 7_575 ? B6 Co4 C40 130.85(19) 7_575 7_575 ? B6 Co4 C40 160.32(18) . 7_575 ? C40 Co4 C40 39.6(2) . 7_575 ? C42 Co4 B3 165.7(3) . . ? C41 Co4 B3 140.6(3) 7_575 . ? C41 Co4 B3 125.7(3) . . ? C1 Co4 B3 22.1(4) . . ? C1 Co4 B3 41.4(4) 7_575 . ? B6 Co4 B3 100.2(3) 7_575 . ? B6 Co4 B3 92.0(3) . . ? C40 Co4 B3 99.4(3) . . ? C40 Co4 B3 106.1(3) 7_575 . ? C42 Co4 B3 165.7(3) . 7_575 ? C41 Co4 B3 125.7(3) 7_575 7_575 ? C41 Co4 B3 140.6(3) . 7_575 ? C1 Co4 B3 41.4(4) . 7_575 ? C1 Co4 B3 22.1(4) 7_575 7_575 ? B6 Co4 B3 92.0(3) 7_575 7_575 ? B6 Co4 B3 100.2(3) . 7_575 ? C40 Co4 B3 106.1(3) . 7_575 ? C40 Co4 B3 99.4(3) 7_575 7_575 ? B3 Co4 B3 19.3(6) . 7_575 ? C42 Co4 B2 122.4(2) . . ? C41 Co4 B2 162.0(3) 7_575 . ? C41 Co4 B2 94.5(2) . . ? C1 Co4 B2 37.6(3) . . ? C1 Co4 B2 91.4(4) 7_575 . ? B6 Co4 B2 90.0(2) 7_575 . ? B6 Co4 B2 48.8(2) . . ? C40 Co4 B2 103.1(2) . . ? C40 Co4 B2 138.9(2) 7_575 . ? B3 Co4 B2 53.8(3) . . ? B3 Co4 B2 70.8(4) 7_575 . ? B3 C1 B2 125.3(14) . . ? B3 C1 B3 12.7(7) . 7_575 ? B2 C1 B3 121.6(9) . 7_575 ? B3 C1 B5 69.1(11) . . ? B2 C1 B5 71.4(6) . . ? B3 C1 B5 76.5(6) 7_575 . ? B3 C1 Co4 84.9(12) . . ? B2 C1 Co4 74.7(5) . . ? B3 C1 Co4 72.4(7) 7_575 . ? B5 C1 Co4 110.0(5) . . ? B3 C1 H1 112(6) . . ? B2 C1 H1 119(6) . . ? B3 C1 H1 119(6) 7_575 . ? B5 C1 H1 118(6) . . ? Co4 C1 H1 132(6) . . ? B3 C1 H3 56(4) . . ? B2 C1 H3 167(5) . . ? B3 C1 H3 63(4) 7_575 . ? B5 C1 H3 99(4) . . ? Co4 C1 H3 118(4) . . ? H1 C1 H3 56(6) . . ? C1 B2 B9 122.8(7) . . ? C1 B2 B6 126.1(7) . . ? B9 B2 B6 60.5(3) . . ? C1 B2 B5 64.8(6) . . ? B9 B2 B5 59.8(3) . . ? B6 B2 B5 104.8(4) . . ? C1 B2 B3 19.9(6) . . ? B9 B2 B3 105.2(5) . . ? B6 B2 B3 111.0(5) . . ? B5 B2 B3 52.0(4) . . ? C1 B2 Co4 67.7(5) . . ? B9 B2 Co4 112.0(4) . . ? B6 B2 Co4 63.8(3) . . ? B5 B2 Co4 103.2(4) . . ? B3 B2 Co4 63.1(4) . . ? C1 B2 H2 108(4) . . ? B9 B2 H2 115(3) . . ? B6 B2 H2 117(4) . . ? B5 B2 H2 127(3) . . ? B3 B2 H2 127(4) . . ? Co4 B2 H2 123(3) . . ? B3 B3 C1 152.9(12) 7_575 . ? B3 B3 C1 14.4(6) 7_575 7_575 ? C1 B3 C1 138.5(17) . 7_575 ? B3 B3 B5 110.2(4) 7_575 . ? C1 B3 B5 83.9(13) . . ? C1 B3 B5 116.4(8) 7_575 . ? B3 B3 B2 132.4(4) 7_575 . ? C1 B3 B2 34.8(10) . . ? C1 B3 B2 122.1(8) 7_575 . ? B5 B3 B2 61.4(5) . . ? B3 B3 B5 50.3(4) 7_575 7_575 ? C1 B3 B5 137.2(14) . 7_575 ? C1 B3 B5 58.1(6) 7_575 7_575 ? B5 B3 B5 59.9(5) . 7_575 ? B2 B3 B5 103.2(6) . 7_575 ? B3 B3 Co4 80.3(3) 7_575 . ? C1 B3 Co4 72.9(11) . . ? C1 B3 Co4 66.2(6) 7_575 . ? B5 B3 Co4 110.5(6) . . ? B2 B3 Co4 63.1(4) . . ? B5 B3 Co4 97.6(5) 7_575 . ? B3 B3 H1 148(4) 7_575 . ? C1 B3 H1 39(4) . . ? C1 B3 H1 144(4) 7_575 . ? B5 B3 H1 99(4) . . ? B2 B3 H1 73(4) . . ? B5 B3 H1 156(4) 7_575 . ? Co4 B3 H1 101(4) . . ? B3 B3 H3 107(6) 7_575 . ? C1 B3 H3 86(6) . . ? C1 B3 H3 112(6) 7_575 . ? B5 B3 H3 117(6) . . ? B2 B3 H3 119(6) . . ? B5 B3 H3 129(6) 7_575 . ? Co4 B3 H3 125(6) . . ? H1 B3 H3 47(6) . . ? B3 B5 B11 118.2(5) . . ? B3 B5 C1 27.0(5) . . ? B11 B5 C1 130.6(5) . . ? B3 B5 B9 115.1(5) . . ? B11 B5 B9 59.1(3) . . ? C1 B5 B9 99.2(5) . . ? B3 B5 B2 66.6(4) . . ? B11 B5 B2 106.5(4) . . ? C1 B5 B2 43.8(4) . . ? B9 B5 B2 56.5(3) . . ? B3 B5 B5 69.8(4) . 7_575 ? B11 B5 B5 57.1(3) . 7_575 ? C1 B5 B5 94.7(4) . 7_575 ? B9 B5 B5 105.6(3) . 7_575 ? B2 B5 B5 113.2(3) . 7_575 ? B3 B5 B3 19.4(6) . 7_575 ? B11 B5 B3 101.3(5) . 7_575 ? C1 B5 B3 45.4(4) . 7_575 ? B9 B5 B3 116.3(4) . 7_575 ? B2 B5 B3 79.3(4) . 7_575 ? B5 B5 B3 50.3(4) 7_575 7_575 ? B3 B5 H5 114(3) . . ? B11 B5 H5 118(3) . . ? C1 B5 H5 111(3) . . ? B9 B5 H5 123(3) . . ? B2 B5 H5 125(3) . . ? B5 B5 H5 118(3) 7_575 . ? B3 B5 H5 120(3) 7_575 . ? C12 B6 B2 107.1(4) . . ? C12 B6 B9 57.7(3) . . ? B2 B6 B9 59.1(3) . . ? C12 B6 B6 58.0(2) . 7_575 ? B2 B6 B6 116.6(3) . 7_575 ? B9 B6 B6 107.7(3) . 7_575 ? C12 B6 Co4 110.8(3) . . ? B2 B6 Co4 67.4(3) . . ? B9 B6 Co4 113.7(3) . . ? B6 B6 Co4 64.92(16) 7_575 . ? C12 B6 H6 115(3) . . ? B2 B6 H6 124(3) . . ? B9 B6 H6 118(3) . . ? B6 B6 H6 116(3) 7_575 . ? Co4 B6 H6 123(3) . . ? C12 B9 B2 109.0(4) . . ? C12 B9 B11 59.4(3) . . ? B2 B9 B11 112.2(5) . . ? C12 B9 B6 58.6(3) . . ? B2 B9 B6 60.4(3) . . ? B11 B9 B6 107.3(4) . . ? C12 B9 B5 105.2(4) . . ? B2 B9 B5 63.8(4) . . ? B11 B9 B5 58.7(4) . . ? B6 B9 B5 107.7(4) . . ? C12 B9 H9 118(3) . . ? B2 B9 H9 124(3) . . ? B11 B9 H9 118(3) . . ? B6 B9 H9 123(3) . . ? B5 B9 H9 125(3) . . ? C12 B11 B5 106.8(4) . . ? C12 B11 B5 106.8(4) . 7_575 ? B5 B11 B5 65.7(5) . 7_575 ? C12 B11 B9 57.9(3) . 7_575 ? B5 B11 B9 114.8(5) . 7_575 ? B5 B11 B9 62.2(3) 7_575 7_575 ? C12 B11 B9 57.9(3) . . ? B5 B11 B9 62.2(3) . . ? B5 B11 B9 114.8(5) 7_575 . ? B9 B11 B9 109.5(5) 7_575 . ? C12 B11 H11 119(4) . . ? B5 B11 H11 123(3) . . ? B5 B11 H11 123(3) 7_575 . ? B9 B11 H11 117.1(17) 7_575 . ? B9 B11 H11 117.1(16) . . ? B9 C12 B9 118.1(5) . 7_575 ? B9 C12 B6 117.8(4) . 7_575 ? B9 C12 B6 63.7(3) 7_575 7_575 ? B9 C12 B6 63.7(3) . . ? B9 C12 B6 117.8(4) 7_575 . ? B6 C12 B6 64.1(4) 7_575 . ? B9 C12 B11 62.8(3) . . ? B9 C12 B11 62.8(3) 7_575 . ? B6 C12 B11 114.0(4) 7_575 . ? B6 C12 B11 114.0(4) . . ? B9 C12 H12 115.6(13) . . ? B9 C12 H12 115.6(13) 7_575 . ? B6 C12 H12 116(3) 7_575 . ? B6 C12 H12 116(3) . . ? B11 C12 H12 120(4) . . ? C43 C40 C41 133.1(5) . . ? C43 C40 C40 119.8(3) . 7_575 ? C41 C40 C40 107.1(3) . 7_575 ? C43 C40 Co4 127.5(3) . . ? C41 C40 Co4 66.4(3) . . ? C40 C40 Co4 70.18(12) 7_575 . ? C42 C41 C40 108.2(5) . . ? C42 C41 Co4 69.0(3) . . ? C40 C41 Co4 73.4(3) . . ? C42 C41 H41 125.9 . . ? C40 C41 H41 125.9 . . ? Co4 C41 H41 125.9 . . ? C41 C42 C41 109.3(6) . 7_575 ? C41 C42 Co4 70.5(3) . . ? C41 C42 Co4 70.5(3) 7_575 . ? C41 C42 H42 125.3 . . ? C41 C42 H42 125.3 7_575 . ? Co4 C42 H42 125.3 . . ? C44 C43 C40 118.4(4) . . ? C44 C43 H43 120.8 . . ? C40 C43 H43 120.8 . . ? C43 C44 C44 121.8(3) . 7_575 ? C43 C44 H44 119.1 . . ? C44 C44 H44 119.1 7_575 . ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 1.229 _refine_diff_density_min -2.541 _refine_diff_density_rms 0.123 #===end data_x82844 _database_code_depnum_ccdc_archive 'CCDC 766302' #TrackingRef 'indenyl2010.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; 2009-09-11 # Formatted by publCIF ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C13 H23 B10 Co' _chemical_formula_sum 'C13 H23 B10 Co' _chemical_formula_weight 346.34 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 P21/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 10.1626(10) _cell_length_b 10.2041(9) _cell_length_c 16.7251(11) _cell_angle_alpha 90.00 _cell_angle_beta 102.048(4) _cell_angle_gamma 90.00 _cell_volume 1696.2(3) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 8115 _cell_measurement_theta_min 2.49 _cell_measurement_theta_max 27.52 _exptl_crystal_description block _exptl_crystal_colour red _exptl_crystal_size_max 0.38 _exptl_crystal_size_mid 0.24 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.356 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 712 _exptl_absorpt_coefficient_mu 1.000 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.7025 _exptl_absorpt_correction_T_max 0.8251 _exptl_absorpt_process_details 'SADABS (Bruker, 2009)' _exptl_special_details ; 2009-09-11 # Formatted by publCIF ; _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 'Bruker APEX2' _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 44880 _diffrn_reflns_av_R_equivalents 0.0572 _diffrn_reflns_av_sigmaI/netI 0.0566 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_theta_min 2.05 _diffrn_reflns_theta_max 30.67 _reflns_number_total 5232 _reflns_number_gt 3665 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'APEX2 (Bruker, 2009)' _computing_cell_refinement 'APEX2 (Bruker, 2009)' _computing_data_reduction 'APEX2 (Bruker, 2009)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'SHELXTL (Sheldrick, 2008)' _computing_publication_material ? _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^)+(0.0641P)^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 5232 _refine_ls_number_parameters 222 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0733 _refine_ls_R_factor_gt 0.0408 _refine_ls_wR_factor_ref 0.1193 _refine_ls_wR_factor_gt 0.1022 _refine_ls_goodness_of_fit_ref 1.080 _refine_ls_restrained_S_all 1.080 _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 C1 C 0.7431(2) 0.4085(2) 0.19911(12) 0.0195(4) Uani 1 1 d . . . B2 B 0.8390(2) 0.2897(3) 0.22058(14) 0.0214(5) Uani 1 1 d . . . H2 H 0.9399 0.3157 0.2586 0.026 Uiso 1 1 calc R . . B3 B 0.6035(2) 0.4023(2) 0.14216(14) 0.0207(5) Uani 1 1 d . . . H3 H 0.5541 0.5005 0.1294 0.025 Uiso 1 1 calc R . . Co4 Co 0.77333(2) 0.33693(2) 0.089825(15) 0.01497(10) Uani 1 1 d . . . B5 B 0.6544(2) 0.2902(3) 0.24454(14) 0.0215(5) Uani 1 1 d . . . H5 H 0.639(2) 0.325(2) 0.3032(14) 0.026 Uiso 1 1 d . . . B6 B 0.8228(2) 0.1538(2) 0.14995(14) 0.0198(5) Uani 1 1 d . . . H6 H 0.9199 0.1094 0.1418 0.024 Uiso 1 1 calc R . . B7 B 0.5624(2) 0.2751(2) 0.06524(14) 0.0210(5) Uani 1 1 d . . . H7 H 0.4988 0.3064 0.0053 0.025 Uiso 1 1 calc R . . B8 B 0.5034(2) 0.2634(2) 0.15747(14) 0.0233(5) Uani 1 1 d . . . H8 H 0.3987 0.2894 0.1631 0.028 Uiso 1 1 calc R . . B9 B 0.7604(3) 0.1388(3) 0.24033(15) 0.0238(5) Uani 1 1 d . . . H9 H 0.8138 0.0850 0.2961 0.029 Uiso 1 1 calc R . . B10 B 0.6815(2) 0.1497(2) 0.06577(15) 0.0214(5) Uani 1 1 d . . . H10 H 0.6933 0.1066 0.0061 0.026 Uiso 1 1 calc R . . C11 C 0.7847(2) 0.5398(2) 0.24018(14) 0.0316(5) Uani 1 1 d . . . H11A H 0.7607 0.6105 0.2001 0.047 Uiso 1 1 calc R . . H11B H 0.8821 0.5403 0.2616 0.047 Uiso 1 1 calc R . . H11C H 0.7379 0.5529 0.2852 0.047 Uiso 1 1 calc R . . B11 B 0.5858(3) 0.1326(3) 0.21359(16) 0.0251(5) Uani 1 1 d . . . H11 H 0.5321 0.0792 0.2558 0.030 Uiso 1 1 calc R . . C12 C 0.6861(2) 0.0608(2) 0.15415(13) 0.0245(5) Uani 1 1 d . . . B13 B 0.5336(3) 0.1223(3) 0.10505(15) 0.0264(5) Uani 1 1 d . . . H13 H 0.4494 0.0577 0.0737 0.032 Uiso 1 1 calc R . . C40 C 0.9642(2) 0.3770(2) 0.06029(12) 0.0184(4) Uani 1 1 d . . . C41 C 0.8977(2) 0.4927(2) 0.08027(14) 0.0266(5) Uani 1 1 d . . . H41 H 0.9348 0.5562 0.1249 0.032 Uiso 1 1 calc R . . C42 C 0.7734(2) 0.5053(2) 0.02377(14) 0.0311(6) Uani 1 1 d . . . H42 H 0.7086 0.5796 0.0216 0.037 Uiso 1 1 calc R . . C43 C 0.7561(2) 0.3954(2) -0.02925(13) 0.0272(5) Uani 1 1 d . . . H43 H 0.6776 0.3788 -0.0752 0.033 Uiso 1 1 calc R . . C44 C 0.8762(2) 0.3171(2) -0.00880(12) 0.0203(4) Uani 1 1 d . . . C45 C 0.9196(2) 0.2024(2) -0.04511(13) 0.0247(5) Uani 1 1 d . . . H45 H 0.8625 0.1607 -0.0902 0.030 Uiso 1 1 calc R . . C46 C 1.0445(2) 0.1545(2) -0.01356(14) 0.0249(5) Uani 1 1 d . . . H46 H 1.0759 0.0809 -0.0389 0.030 Uiso 1 1 calc R . . C47 C 1.1295(2) 0.2110(2) 0.05616(13) 0.0229(4) Uani 1 1 d . . . H47 H 1.2149 0.1726 0.0772 0.027 Uiso 1 1 calc R . . C48 C 1.0915(2) 0.3191(2) 0.09363(13) 0.0220(5) Uani 1 1 d . . . H48 H 1.1485 0.3550 0.1408 0.026 Uiso 1 1 calc R . . C121 C 0.6987(2) -0.0887(2) 0.15256(16) 0.0357(6) Uani 1 1 d . . . H12A H 0.7934 -0.1135 0.1707 0.054 Uiso 1 1 calc R . . H12B H 0.6651 -0.1205 0.0968 0.054 Uiso 1 1 calc R . . H12C H 0.6458 -0.1275 0.1892 0.054 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C1 0.0206(10) 0.0225(11) 0.0167(9) -0.0032(8) 0.0070(8) -0.0035(8) B2 0.0167(11) 0.0317(13) 0.0162(11) -0.0020(10) 0.0047(9) -0.0005(10) B3 0.0211(12) 0.0240(13) 0.0192(11) -0.0002(10) 0.0095(9) 0.0026(10) Co4 0.01409(15) 0.01751(16) 0.01460(15) 0.00232(10) 0.00592(10) 0.00150(10) B5 0.0193(11) 0.0304(13) 0.0163(11) -0.0007(10) 0.0072(9) 0.0009(10) B6 0.0206(11) 0.0212(12) 0.0194(11) 0.0043(9) 0.0082(9) 0.0033(9) B7 0.0159(10) 0.0301(14) 0.0172(11) -0.0038(10) 0.0040(9) -0.0012(10) B8 0.0201(11) 0.0309(14) 0.0208(11) -0.0032(10) 0.0083(9) -0.0030(10) B9 0.0251(13) 0.0286(14) 0.0197(11) 0.0066(10) 0.0088(10) 0.0008(10) B10 0.0211(11) 0.0251(13) 0.0200(11) -0.0035(9) 0.0089(9) -0.0024(9) C11 0.0307(12) 0.0312(13) 0.0349(13) -0.0154(10) 0.0117(10) -0.0057(10) B11 0.0230(12) 0.0286(14) 0.0268(13) 0.0012(10) 0.0123(10) -0.0032(10) C12 0.0286(11) 0.0211(11) 0.0276(11) 0.0000(9) 0.0151(9) -0.0023(9) B13 0.0246(13) 0.0302(14) 0.0273(13) -0.0052(11) 0.0119(11) -0.0059(11) C40 0.0207(10) 0.0153(10) 0.0224(10) 0.0038(8) 0.0119(8) -0.0012(8) C41 0.0315(11) 0.0178(11) 0.0368(12) 0.0027(9) 0.0217(10) -0.0020(9) C42 0.0305(12) 0.0270(13) 0.0427(13) 0.0204(11) 0.0239(11) 0.0131(10) C43 0.0230(11) 0.0408(14) 0.0204(11) 0.0162(10) 0.0102(9) 0.0086(10) C44 0.0185(10) 0.0289(12) 0.0157(9) 0.0082(8) 0.0087(8) 0.0026(8) C45 0.0251(11) 0.0337(12) 0.0176(10) -0.0039(9) 0.0098(9) -0.0068(9) C46 0.0288(12) 0.0225(12) 0.0293(12) -0.0012(9) 0.0195(10) 0.0005(9) C47 0.0161(10) 0.0260(11) 0.0281(11) 0.0109(9) 0.0084(8) 0.0036(9) C48 0.0158(10) 0.0304(12) 0.0204(10) 0.0045(9) 0.0055(8) -0.0039(8) C121 0.0382(14) 0.0253(13) 0.0493(15) 0.0033(11) 0.0220(12) -0.0020(11) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag C1 C11 1.524(3) . ? C1 B3 1.537(3) . ? C1 B2 1.549(3) . ? C1 B5 1.770(3) . ? C1 Co4 2.0500(19) . ? B2 B9 1.797(4) . ? B2 B6 1.807(3) . ? B2 B5 1.999(3) . ? B2 Co4 2.202(2) . ? B2 H2 1.1200 . ? B3 B8 1.794(3) . ? B3 B7 1.814(3) . ? B3 B5 2.035(3) . ? B3 Co4 2.196(2) . ? B3 H3 1.1200 . ? Co4 C42 2.043(2) . ? Co4 C43 2.051(2) . ? Co4 C41 2.058(2) . ? Co4 B10 2.128(2) . ? Co4 B6 2.132(2) . ? Co4 C40 2.1385(19) . ? Co4 C44 2.1392(19) . ? Co4 B7 2.189(2) . ? B5 B11 1.786(4) . ? B5 B9 1.892(4) . ? B5 B8 1.901(3) . ? B5 H5 1.09(2) . ? B6 C12 1.696(3) . ? B6 B9 1.764(3) . ? B6 B10 1.789(3) . ? B6 H6 1.1200 . ? B7 B13 1.744(4) . ? B7 B10 1.761(3) . ? B7 B8 1.772(3) . ? B7 H7 1.1200 . ? B8 B11 1.742(4) . ? B8 B13 1.746(3) . ? B8 H8 1.1200 . ? B9 C12 1.681(3) . ? B9 B11 1.738(4) . ? B9 H9 1.1200 . ? B10 C12 1.726(3) . ? B10 B13 1.784(3) . ? B10 H10 1.1200 . ? C11 H11A 0.9800 . ? C11 H11B 0.9800 . ? C11 H11C 0.9800 . ? B11 C12 1.728(3) . ? B11 B13 1.785(4) . ? B11 H11 1.1200 . ? C12 C121 1.531(3) . ? C12 B13 1.714(3) . ? B13 H13 1.1200 . ? C40 C48 1.425(3) . ? C40 C41 1.434(3) . ? C40 C44 1.441(3) . ? C41 C42 1.417(3) . ? C41 H41 1.0000 . ? C42 C43 1.418(3) . ? C42 H42 1.0000 . ? C43 C44 1.439(3) . ? C43 H43 1.0000 . ? C44 C45 1.430(3) . ? C45 C46 1.360(3) . ? C45 H45 0.9500 . ? C46 C47 1.421(3) . ? C46 H46 0.9500 . ? C47 C48 1.364(3) . ? C47 H47 0.9500 . ? C48 H48 0.9500 . ? 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 C11 C1 B3 116.62(19) . . ? C11 C1 B2 118.76(19) . . ? B3 C1 B2 124.53(19) . . ? C11 C1 B5 121.60(16) . . ? B3 C1 B5 75.58(14) . . ? B2 C1 B5 73.71(14) . . ? C11 C1 Co4 129.47(14) . . ? B3 C1 Co4 73.96(11) . . ? B2 C1 Co4 73.98(11) . . ? B5 C1 Co4 108.93(12) . . ? C1 B2 B9 115.47(17) . . ? C1 B2 B6 118.79(17) . . ? B9 B2 B6 58.59(13) . . ? C1 B2 B5 58.22(13) . . ? B9 B2 B5 59.52(13) . . ? B6 B2 B5 99.86(15) . . ? C1 B2 Co4 63.47(11) . . ? B9 B2 Co4 108.40(14) . . ? B6 B2 Co4 63.35(10) . . ? B5 B2 Co4 95.51(12) . . ? C1 B2 H2 113.8 . . ? B9 B2 H2 119.2 . . ? B6 B2 H2 120.1 . . ? B5 B2 H2 132.2 . . ? Co4 B2 H2 124.4 . . ? C1 B3 B8 114.91(18) . . ? C1 B3 B7 120.97(17) . . ? B8 B3 B7 58.83(13) . . ? C1 B3 B5 57.41(13) . . ? B8 B3 B5 59.16(12) . . ? B7 B3 B5 100.06(16) . . ? C1 B3 Co4 63.78(10) . . ? B8 B3 Co4 109.43(14) . . ? B7 B3 Co4 65.37(10) . . ? B5 B3 Co4 94.67(11) . . ? C1 B3 H3 113.6 . . ? B8 B3 H3 119.3 . . ? B7 B3 H3 118.5 . . ? B5 B3 H3 133.5 . . ? Co4 B3 H3 123.6 . . ? C42 Co4 C1 101.52(9) . . ? C42 Co4 C43 40.52(10) . . ? C1 Co4 C43 139.81(9) . . ? C42 Co4 C41 40.41(9) . . ? C1 Co4 C41 90.16(8) . . ? C43 Co4 C41 68.23(9) . . ? C42 Co4 B10 134.66(10) . . ? C1 Co4 B10 110.30(8) . . ? C43 Co4 B10 97.62(10) . . ? C41 Co4 B10 158.64(8) . . ? C42 Co4 B6 164.94(8) . . ? C1 Co4 B6 87.48(8) . . ? C43 Co4 B6 132.59(9) . . ? C41 Co4 B6 128.73(9) . . ? B10 Co4 B6 49.67(9) . . ? C42 Co4 C40 67.14(8) . . ? C1 Co4 C40 116.73(8) . . ? C43 Co4 C40 67.53(8) . . ? C41 Co4 C40 39.92(8) . . ? B10 Co4 C40 120.73(8) . . ? B6 Co4 C40 98.08(8) . . ? C42 Co4 C44 66.86(8) . . ? C1 Co4 C44 155.45(8) . . ? C43 Co4 C44 40.10(8) . . ? C41 Co4 C44 66.81(8) . . ? B10 Co4 C44 92.00(8) . . ? B6 Co4 C44 100.12(8) . . ? C40 Co4 C44 39.37(8) . . ? C42 Co4 B7 104.58(9) . . ? C1 Co4 B7 86.97(8) . . ? C43 Co4 B7 91.13(9) . . ? C41 Co4 B7 143.23(9) . . ? B10 Co4 B7 48.11(9) . . ? B6 Co4 B7 87.78(9) . . ? C40 Co4 B7 155.69(8) . . ? C44 Co4 B7 116.42(8) . . ? C42 Co4 B3 92.81(9) . . ? C1 Co4 B3 42.26(8) . . ? C43 Co4 B3 112.57(9) . . ? C41 Co4 B3 110.05(9) . . ? B10 Co4 B3 89.90(9) . . ? B6 Co4 B3 101.89(9) . . ? C40 Co4 B3 149.36(9) . . ? C44 Co4 B3 152.58(8) . . ? B7 Co4 B3 48.87(9) . . ? C42 Co4 B2 133.36(10) . . ? C1 Co4 B2 42.55(9) . . ? C43 Co4 B2 167.01(9) . . ? C41 Co4 B2 100.50(9) . . ? B10 Co4 B2 91.23(9) . . ? B6 Co4 B2 49.25(9) . . ? C40 Co4 B2 99.76(8) . . ? C44 Co4 B2 130.49(8) . . ? B7 Co4 B2 101.86(8) . . ? B3 Co4 B2 76.78(9) . . ? C1 B5 B11 133.84(17) . . ? C1 B5 B9 101.28(14) . . ? B11 B5 B9 56.31(13) . . ? C1 B5 B8 99.84(15) . . ? B11 B5 B8 56.28(14) . . ? B9 B5 B8 103.22(16) . . ? C1 B5 B2 48.07(11) . . ? B11 B5 B2 105.43(16) . . ? B9 B5 B2 54.93(12) . . ? B8 B5 B2 119.15(15) . . ? C1 B5 B3 47.00(11) . . ? B11 B5 B3 104.32(16) . . ? B9 B5 B3 118.33(15) . . ? B8 B5 B3 54.09(12) . . ? B2 B5 B3 85.24(13) . . ? C1 B5 H5 110.3(11) . . ? B11 B5 H5 115.9(11) . . ? B9 B5 H5 119.7(12) . . ? B8 B5 H5 119.4(13) . . ? B2 B5 H5 120.2(12) . . ? B3 B5 H5 120.9(11) . . ? C12 B6 B9 58.12(13) . . ? C12 B6 B10 59.32(13) . . ? B9 B6 B10 107.41(16) . . ? C12 B6 B2 111.48(15) . . ? B9 B6 B2 60.41(13) . . ? B10 B6 B2 118.75(16) . . ? C12 B6 Co4 113.29(14) . . ? B9 B6 Co4 112.85(14) . . ? B10 B6 Co4 65.03(10) . . ? B2 B6 Co4 67.40(11) . . ? C12 B6 H6 122.0 . . ? B9 B6 H6 123.6 . . ? B10 B6 H6 118.5 . . ? B2 B6 H6 115.3 . . ? Co4 B6 H6 115.1 . . ? B13 B7 B10 61.18(14) . . ? B13 B7 B8 59.53(14) . . ? B10 B7 B8 107.67(17) . . ? B13 B7 B3 113.64(17) . . ? B10 B7 B3 117.44(17) . . ? B8 B7 B3 60.02(13) . . ? B13 B7 Co4 114.94(15) . . ? B10 B7 Co4 64.11(10) . . ? B8 B7 Co4 110.59(13) . . ? B3 B7 Co4 65.77(10) . . ? B13 B7 H7 119.0 . . ? B10 B7 H7 118.7 . . ? B8 B7 H7 124.2 . . ? B3 B7 H7 115.8 . . ? Co4 B7 H7 116.5 . . ? B11 B8 B13 61.56(15) . . ? B11 B8 B7 108.01(17) . . ? B13 B8 B7 59.45(14) . . ? B11 B8 B3 117.38(18) . . ? B13 B8 B3 114.59(16) . . ? B7 B8 B3 61.16(13) . . ? B11 B8 B5 58.50(14) . . ? B13 B8 B5 107.75(17) . . ? B7 B8 B5 106.96(15) . . ? B3 B8 B5 66.75(13) . . ? B11 B8 H8 119.6 . . ? B13 B8 H8 120.5 . . ? B7 B8 H8 123.9 . . ? B3 B8 H8 113.7 . . ? B5 B8 H8 122.0 . . ? C12 B9 B11 60.69(14) . . ? C12 B9 B6 58.91(13) . . ? B11 B9 B6 108.25(18) . . ? C12 B9 B2 112.68(17) . . ? B11 B9 B2 116.98(18) . . ? B6 B9 B2 61.00(13) . . ? C12 B9 B5 105.14(17) . . ? B11 B9 B5 58.75(14) . . ? B6 B9 B5 105.72(16) . . ? B2 B9 B5 65.55(13) . . ? C12 B9 H9 122.3 . . ? B11 B9 H9 119.2 . . ? B6 B9 H9 123.8 . . ? B2 B9 H9 114.6 . . ? B5 B9 H9 123.4 . . ? C12 B10 B7 106.37(16) . . ? C12 B10 B13 58.43(13) . . ? B7 B10 B13 58.96(14) . . ? C12 B10 B6 57.65(13) . . ? B7 B10 B6 115.14(16) . . ? B13 B10 B6 108.26(16) . . ? C12 B10 Co4 112.18(14) . . ? B7 B10 Co4 67.77(11) . . ? B13 B10 Co4 116.16(15) . . ? B6 B10 Co4 65.30(11) . . ? C12 B10 H10 124.6 . . ? B7 B10 H10 118.8 . . ? B13 B10 H10 121.5 . . ? B6 B10 H10 119.6 . . ? Co4 B10 H10 113.4 . . ? 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 . . ? C12 B11 B9 58.04(13) . . ? C12 B11 B8 106.82(17) . . ? B9 B11 B8 117.39(18) . . ? C12 B11 B13 58.38(13) . . ? B9 B11 B13 109.53(17) . . ? B8 B11 B13 59.32(14) . . ? C12 B11 B5 107.87(16) . . ? B9 B11 B5 64.94(15) . . ? B8 B11 B5 65.21(14) . . ? B13 B11 B5 111.27(18) . . ? C12 B11 H11 125.5 . . ? B9 B11 H11 117.5 . . ? B8 B11 H11 118.0 . . ? B13 B11 H11 122.2 . . ? B5 B11 H11 117.8 . . ? C121 C12 B9 117.5(2) . . ? C121 C12 B6 118.94(18) . . ? B9 C12 B6 62.97(14) . . ? C121 C12 B13 115.28(19) . . ? B9 C12 B13 115.88(17) . . ? B6 C12 B13 116.22(17) . . ? C121 C12 B10 119.71(18) . . ? B9 C12 B10 114.34(17) . . ? B6 C12 B10 63.03(13) . . ? B13 C12 B10 62.45(14) . . ? C121 C12 B11 119.59(17) . . ? B9 C12 B11 61.27(14) . . ? B6 C12 B11 111.93(17) . . ? B13 C12 B11 62.47(14) . . ? B10 C12 B11 110.88(17) . . ? C12 B13 B7 107.65(17) . . ? C12 B13 B8 107.29(18) . . ? B7 B13 B8 61.02(14) . . ? C12 B13 B10 59.12(13) . . ? B7 B13 B10 59.86(13) . . ? B8 B13 B10 107.80(18) . . ? C12 B13 B11 59.16(13) . . ? B7 B13 B11 107.33(18) . . ? B8 B13 B11 59.12(14) . . ? B10 B13 B11 105.73(17) . . ? C12 B13 H13 122.3 . . ? B7 B13 H13 121.3 . . ? B8 B13 H13 121.6 . . ? B10 B13 H13 122.7 . . ? B11 B13 H13 123.1 . . ? C48 C40 C41 133.1(2) . . ? C48 C40 C44 119.89(18) . . ? C41 C40 C44 107.02(18) . . ? C48 C40 Co4 128.57(14) . . ? C41 C40 Co4 67.02(11) . . ? C44 C40 Co4 70.34(11) . . ? C42 C41 C40 108.5(2) . . ? C42 C41 Co4 69.21(12) . . ? C40 C41 Co4 73.06(12) . . ? C42 C41 H41 125.7 . . ? C40 C41 H41 125.7 . . ? Co4 C41 H41 125.7 . . ? C41 C42 C43 108.81(19) . . ? C41 C42 Co4 70.37(12) . . ? C43 C42 Co4 70.06(12) . . ? C41 C42 H42 125.6 . . ? C43 C42 H42 125.6 . . ? Co4 C42 H42 125.6 . . ? C42 C43 C44 107.6(2) . . ? C42 C43 Co4 69.42(12) . . ? C44 C43 Co4 73.24(11) . . ? C42 C43 H43 126.1 . . ? C44 C43 H43 126.1 . . ? Co4 C43 H43 126.1 . . ? C45 C44 C43 132.4(2) . . ? C45 C44 C40 119.56(18) . . ? C43 C44 C40 107.97(19) . . ? C45 C44 Co4 130.44(14) . . ? C43 C44 Co4 66.66(11) . . ? C40 C44 Co4 70.29(11) . . ? C46 C45 C44 118.4(2) . . ? C46 C45 H45 120.8 . . ? C44 C45 H45 120.8 . . ? C45 C46 C47 122.06(19) . . ? C45 C46 H46 119.0 . . ? C47 C46 H46 119.0 . . ? C48 C47 C46 121.58(19) . . ? C48 C47 H47 119.2 . . ? C46 C47 H47 119.2 . . ? C47 C48 C40 118.4(2) . . ? C47 C48 H48 120.8 . . ? C40 C48 H48 120.8 . . ? 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 0.995 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 0.688 _refine_diff_density_min -0.439 _refine_diff_density_rms 0.102 #===end data_x82752 _database_code_depnum_ccdc_archive 'CCDC 766303' #TrackingRef 'indenyl2010.cif' _audit_update_record ; 2009-10-01 # Formatted by publCIF ; _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C14 H23 B10 Co, C4 H8 O' _chemical_formula_sum 'C18 H31 B10 Co O' _chemical_formula_weight 430.46 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' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 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 8.7797(12) _cell_length_b 23.658(3) _cell_length_c 10.2905(14) _cell_angle_alpha 90.00 _cell_angle_beta 104.090(7) _cell_angle_gamma 90.00 _cell_volume 2073.1(5) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 8752 _cell_measurement_theta_min 2.21 _cell_measurement_theta_max 24.74 _exptl_crystal_description PLATE _exptl_crystal_colour red _exptl_crystal_size_max 0.62 _exptl_crystal_size_mid 0.40 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.379 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 896 _exptl_absorpt_coefficient_mu 0.836 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.6251 _exptl_absorpt_correction_T_max 0.8506 _exptl_absorpt_process_details 'SADABS (Bruker, 2008)' _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 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 41272 _diffrn_reflns_av_R_equivalents 0.0637 _diffrn_reflns_av_sigmaI/netI 0.0442 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -29 _diffrn_reflns_limit_k_max 29 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_theta_min 2.54 _diffrn_reflns_theta_max 26.40 _reflns_number_total 4229 _reflns_number_gt 3228 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker APEX2' _computing_cell_refinement 'Bruker SAINT' _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^)+(0.0350P)^2^+1.0054P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 4229 _refine_ls_number_parameters 271 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0556 _refine_ls_R_factor_gt 0.0345 _refine_ls_wR_factor_ref 0.0808 _refine_ls_wR_factor_gt 0.0739 _refine_ls_goodness_of_fit_ref 1.041 _refine_ls_restrained_S_all 1.041 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group C1 C 0.3145(2) 0.19723(9) -0.0067(2) 0.0151(4) Uani 1 1 d . . . C2 C 0.2209(2) 0.18726(9) -0.1400(2) 0.0156(4) Uani 1 1 d . . . C3 C 0.0758(2) 0.22458(9) -0.1650(2) 0.0194(5) Uani 1 1 d . . . H3A H -0.0191 0.2028 -0.2092 0.023 Uiso 1 1 calc R . . H3B H 0.0867 0.2571 -0.2227 0.023 Uiso 1 1 calc R . . B3 B 0.4579(3) 0.15706(10) 0.0750(2) 0.0146(5) Uani 1 1 d . . . H3 H 0.4764 0.1590 0.1865 0.018 Uiso 1 1 calc R . . Co4 Co 0.25136(3) 0.112226(12) -0.03839(3) 0.01276(9) Uani 1 1 d . . . C4 C 0.0647(2) 0.24488(10) -0.0262(2) 0.0208(5) Uani 1 1 d . . . H4A H -0.0075 0.2205 0.0094 0.025 Uiso 1 1 calc R . . H4B H 0.0263 0.2843 -0.0302 0.025 Uiso 1 1 calc R . . C5 C 0.2334(2) 0.24063(9) 0.0619(2) 0.0182(5) Uani 1 1 d . . . H5B H 0.2872 0.2776 0.0673 0.022 Uiso 1 1 calc R . . H5A H 0.2329 0.2282 0.1536 0.022 Uiso 1 1 calc R . . B5 B 0.5067(3) 0.21349(11) -0.0278(2) 0.0174(5) Uani 1 1 d . . . H5 H 0.5458 0.2571 0.0074 0.021 Uiso 1 1 calc R . . B6 B 0.2564(3) 0.14248(11) -0.2429(2) 0.0166(5) Uani 1 1 d . . . H6 H 0.1541 0.1356 -0.3307 0.020 Uiso 1 1 calc R . . B7 B 0.4972(3) 0.09165(11) -0.0043(2) 0.0155(5) Uani 1 1 d . . . H7 H 0.5313 0.0527 0.0580 0.019 Uiso 1 1 calc R . . B8 B 0.6231(3) 0.15146(11) 0.0094(2) 0.0168(5) Uani 1 1 d . . . H8 H 0.7421 0.1526 0.0805 0.020 Uiso 1 1 calc R . . B9 B 0.3875(3) 0.20568(11) -0.2131(2) 0.0183(5) Uani 1 1 d . . . H9 H 0.3669 0.2468 -0.2684 0.022 Uiso 1 1 calc R . . B10 B 0.3907(3) 0.08407(11) -0.1741(2) 0.0159(5) Uani 1 1 d . . . H10 H 0.3602 0.0406 -0.2153 0.019 Uiso 1 1 calc R . . B11 B 0.5814(3) 0.18261(11) -0.1538(2) 0.0182(5) Uani 1 1 d . . . H11 H 0.6742 0.2068 -0.1880 0.022 Uiso 1 1 calc R . . B12 B 0.4470(3) 0.13965(11) -0.2695(2) 0.0175(5) Uani 1 1 d . . . H12 H 0.4552 0.1337 -0.3756 0.021 Uiso 1 1 calc R . . B13 B 0.5873(3) 0.10794(11) -0.1358(2) 0.0173(5) Uani 1 1 d . . . H13 H 0.6841 0.0813 -0.1568 0.021 Uiso 1 1 calc R . . C40 C 0.2229(2) 0.05695(9) 0.1179(2) 0.0158(5) Uani 1 1 d . . . C41 C 0.1982(2) 0.02991(9) -0.0108(2) 0.0169(5) Uani 1 1 d . . . H41 H 0.2564 -0.0038 -0.0320 0.020 Uiso 1 1 calc R . . C42 C 0.0684(2) 0.05673(9) -0.0998(2) 0.0174(5) Uani 1 1 d . . . H42 H 0.0203 0.0453 -0.1944 0.021 Uiso 1 1 calc R . . C43 C 0.0177(2) 0.10187(9) -0.0302(2) 0.0165(5) Uani 1 1 d . . . H43 H -0.0703 0.1285 -0.0686 0.020 Uiso 1 1 calc R . . C44 C 0.1099(2) 0.10195(9) 0.1059(2) 0.0165(5) Uani 1 1 d . . . C45 C 0.1092(2) 0.13648(10) 0.2187(2) 0.0189(5) Uani 1 1 d . . . H45 H 0.0349 0.1662 0.2128 0.023 Uiso 1 1 calc R . . C46 C 0.2176(2) 0.12602(10) 0.3358(2) 0.0206(5) Uani 1 1 d . . . H46 H 0.2186 0.1490 0.4117 0.025 Uiso 1 1 calc R . . C47 C 0.3296(2) 0.08145(10) 0.3470(2) 0.0207(5) Uani 1 1 d . . . H47 H 0.4035 0.0756 0.4301 0.025 Uiso 1 1 calc R . . C48 C 0.3333(2) 0.04717(9) 0.2421(2) 0.0180(5) Uani 1 1 d . . . H48 H 0.4077 0.0174 0.2514 0.022 Uiso 1 1 calc R . . O1S O 0.85933(18) 0.04471(7) 0.58614(15) 0.0249(4) Uani 1 1 d . . . C1S C 0.8051(3) 0.10175(10) 0.5679(2) 0.0228(5) Uani 1 1 d . . . H1S1 H 0.8734 0.1269 0.6342 0.027 Uiso 1 1 calc R . . H1S2 H 0.6963 0.1046 0.5786 0.027 Uiso 1 1 calc R . . C2S C 0.7965(3) 0.01810(10) 0.4589(2) 0.0241(5) Uani 1 1 d . . . H2S1 H 0.6838 0.0093 0.4471 0.029 Uiso 1 1 calc R . . H2S2 H 0.8537 -0.0173 0.4512 0.029 Uiso 1 1 calc R . . C4S C 0.8197(3) 0.06117(10) 0.3558(2) 0.0251(5) Uani 1 1 d . . . H4S1 H 0.7357 0.0581 0.2723 0.030 Uiso 1 1 calc R . . H4S2 H 0.9228 0.0561 0.3344 0.030 Uiso 1 1 calc R . . C5S C 0.8115(3) 0.11816(10) 0.4255(2) 0.0276(5) Uani 1 1 d . . . H5S1 H 0.9055 0.1414 0.4264 0.033 Uiso 1 1 calc R . . H5S2 H 0.7165 0.1395 0.3802 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 C1 0.0117(10) 0.0178(12) 0.0156(11) 0.0007(9) 0.0032(8) 0.0003(9) C2 0.0126(10) 0.0183(12) 0.0153(11) 0.0012(9) 0.0024(8) -0.0005(9) C3 0.0161(11) 0.0203(12) 0.0195(12) 0.0014(10) -0.0003(8) 0.0052(9) B3 0.0111(11) 0.0162(13) 0.0155(12) -0.0007(10) 0.0010(9) -0.0004(10) Co4 0.00775(14) 0.01662(17) 0.01277(15) -0.00031(13) 0.00030(10) -0.00060(12) C4 0.0180(11) 0.0203(12) 0.0224(12) -0.0012(10) 0.0018(9) 0.0055(9) C5 0.0160(11) 0.0192(12) 0.0190(11) -0.0024(9) 0.0038(8) 0.0016(9) B5 0.0121(12) 0.0226(14) 0.0166(12) 0.0019(11) 0.0018(9) -0.0028(10) B6 0.0109(11) 0.0236(14) 0.0145(12) 0.0013(11) 0.0017(9) 0.0010(10) B7 0.0085(11) 0.0184(13) 0.0184(12) 0.0014(10) 0.0012(9) -0.0004(10) B8 0.0112(11) 0.0219(14) 0.0168(12) -0.0002(11) 0.0024(9) -0.0015(10) B9 0.0151(12) 0.0214(14) 0.0176(13) 0.0029(11) 0.0022(9) -0.0027(10) B10 0.0118(11) 0.0207(14) 0.0152(12) -0.0011(10) 0.0034(9) -0.0002(10) B11 0.0121(11) 0.0250(14) 0.0172(13) 0.0013(11) 0.0027(9) -0.0025(10) B12 0.0155(12) 0.0232(14) 0.0144(12) -0.0005(11) 0.0049(9) -0.0024(11) B13 0.0120(11) 0.0242(14) 0.0159(12) -0.0012(11) 0.0037(9) -0.0006(11) C40 0.0129(10) 0.0180(12) 0.0160(11) 0.0018(9) 0.0024(8) -0.0039(9) C41 0.0126(10) 0.0186(12) 0.0190(11) 0.0010(9) 0.0031(8) -0.0039(9) C42 0.0105(10) 0.0226(12) 0.0183(11) 0.0005(10) 0.0016(8) -0.0053(9) C43 0.0074(9) 0.0224(13) 0.0193(11) 0.0013(9) 0.0026(8) -0.0022(9) C44 0.0100(10) 0.0228(13) 0.0169(11) -0.0001(9) 0.0035(8) -0.0032(9) C45 0.0159(11) 0.0233(12) 0.0198(12) -0.0004(10) 0.0085(9) -0.0009(9) C46 0.0205(11) 0.0270(13) 0.0149(11) -0.0041(10) 0.0058(8) -0.0050(10) C47 0.0191(11) 0.0265(13) 0.0148(11) 0.0037(10) 0.0011(8) -0.0047(10) C48 0.0144(10) 0.0201(12) 0.0183(12) 0.0039(10) 0.0019(8) -0.0024(9) O1S 0.0268(9) 0.0262(9) 0.0179(8) -0.0018(7) -0.0019(6) -0.0012(7) C1S 0.0174(11) 0.0273(14) 0.0223(12) -0.0043(10) 0.0021(9) 0.0032(10) C2S 0.0255(12) 0.0251(13) 0.0190(12) -0.0027(10) -0.0001(9) -0.0035(10) C4S 0.0285(13) 0.0253(13) 0.0207(12) -0.0011(10) 0.0041(9) -0.0030(11) C5S 0.0305(13) 0.0255(14) 0.0259(13) -0.0003(11) 0.0051(10) 0.0001(11) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag C1 C2 1.436(3) . ? C1 C5 1.518(3) . ? C1 B3 1.638(3) . ? C1 B5 1.795(3) . ? C1 Co4 2.090(2) . ? C2 C3 1.520(3) . ? C2 B6 1.581(3) . ? C2 B9 1.852(3) . ? C2 Co4 2.044(2) . ? C3 C4 1.533(3) . ? C3 H3A 0.9900 . ? C3 H3B 0.9900 . ? B3 B8 1.748(3) . ? B3 B5 1.818(3) . ? B3 B7 1.821(3) . ? B3 Co4 2.178(2) . ? B3 H3 1.1200 . ? Co4 C41 2.038(2) . ? Co4 C42 2.052(2) . ? Co4 C43 2.0882(19) . ? Co4 C40 2.134(2) . ? Co4 B7 2.156(2) . ? Co4 C44 2.168(2) . ? Co4 B10 2.173(2) . ? Co4 B6 2.233(2) . ? C4 C5 1.540(3) . ? C4 H4A 0.9900 . ? C4 H4B 0.9900 . ? C5 H5B 0.9900 . ? C5 H5A 0.9900 . ? B5 B11 1.749(3) . ? B5 B8 1.776(3) . ? B5 B9 1.947(3) . ? B5 H5 1.1200 . ? B6 B12 1.763(3) . ? B6 B10 1.843(3) . ? B6 B9 1.867(3) . ? B6 H6 1.1200 . ? B7 B13 1.768(3) . ? B7 B10 1.779(3) . ? B7 B8 1.780(3) . ? B7 H7 1.1200 . ? B8 B13 1.778(3) . ? B8 B11 1.789(3) . ? B8 H8 1.1200 . ? B9 B11 1.750(3) . ? B9 B12 1.788(4) . ? B9 H9 1.1200 . ? B10 B13 1.767(3) . ? B10 B12 1.782(3) . ? B10 H10 1.1200 . ? B11 B13 1.776(4) . ? B11 B12 1.777(3) . ? B11 H11 1.1200 . ? B12 B13 1.775(3) . ? B12 H12 1.1200 . ? B13 H13 1.1200 . ? C40 C48 1.422(3) . ? C40 C41 1.439(3) . ? C40 C44 1.439(3) . ? C41 C42 1.426(3) . ? C41 H41 1.0000 . ? C42 C43 1.416(3) . ? C42 H42 1.0000 . ? C43 C44 1.437(3) . ? C43 H43 1.0000 . ? C44 C45 1.421(3) . ? C45 C46 1.364(3) . ? C45 H45 0.9500 . ? C46 C47 1.427(3) . ? C46 H46 0.9500 . ? C47 C48 1.356(3) . ? C47 H47 0.9500 . ? C48 H48 0.9500 . ? O1S C1S 1.428(3) . ? O1S C2S 1.436(3) . ? C1S C5S 1.529(3) . ? C1S H1S1 0.9900 . ? C1S H1S2 0.9900 . ? C2S C4S 1.520(3) . ? C2S H2S1 0.9900 . ? C2S H2S2 0.9900 . ? C4S C5S 1.537(3) . ? C4S H4S1 0.9900 . ? C4S H4S2 0.9900 . ? C5S H5S1 0.9900 . ? C5S H5S2 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 C1 C5 109.36(17) . . ? C2 C1 B3 125.77(18) . . ? C5 C1 B3 122.89(17) . . ? C2 C1 B5 104.81(16) . . ? C5 C1 B5 118.19(17) . . ? B3 C1 B5 63.77(13) . . ? C2 C1 Co4 67.97(12) . . ? C5 C1 Co4 125.93(14) . . ? B3 C1 Co4 70.32(11) . . ? B5 C1 Co4 114.12(13) . . ? C1 C2 C3 109.09(17) . . ? C1 C2 B6 126.12(18) . . ? C3 C2 B6 124.71(17) . . ? C1 C2 B9 91.41(15) . . ? C3 C2 B9 120.47(17) . . ? B6 C2 B9 65.32(14) . . ? C1 C2 Co4 71.40(12) . . ? C3 C2 Co4 126.21(15) . . ? B6 C2 Co4 74.82(12) . . ? B9 C2 Co4 113.21(13) . . ? C2 C3 C4 105.38(16) . . ? C2 C3 H3A 110.7 . . ? C4 C3 H3A 110.7 . . ? C2 C3 H3B 110.7 . . ? C4 C3 H3B 110.7 . . ? H3A C3 H3B 108.8 . . ? C1 B3 B8 116.91(18) . . ? C1 B3 B5 62.32(13) . . ? B8 B3 B5 59.72(14) . . ? C1 B3 B7 117.97(17) . . ? B8 B3 B7 59.82(13) . . ? B5 B3 B7 105.46(17) . . ? C1 B3 Co4 64.62(10) . . ? B8 B3 Co4 114.67(14) . . ? B5 B3 Co4 109.21(13) . . ? B7 B3 Co4 64.53(10) . . ? C1 B3 H3 113.8 . . ? B8 B3 H3 118.2 . . ? B5 B3 H3 124.8 . . ? B7 B3 H3 119.8 . . ? Co4 B3 H3 117.5 . . ? C41 Co4 C2 153.49(8) . . ? C41 Co4 C42 40.79(8) . . ? C2 Co4 C42 113.77(8) . . ? C41 Co4 C43 67.78(8) . . ? C2 Co4 C43 96.61(8) . . ? C42 Co4 C43 40.00(8) . . ? C41 Co4 C1 163.41(8) . . ? C2 Co4 C1 40.63(8) . . ? C42 Co4 C1 145.24(8) . . ? C43 Co4 C1 109.41(8) . . ? C41 Co4 C40 40.27(8) . . ? C2 Co4 C40 153.21(8) . . ? C42 Co4 C40 67.26(8) . . ? C43 Co4 C40 66.50(8) . . ? C1 Co4 C40 123.17(8) . . ? C41 Co4 B7 90.90(9) . . ? C2 Co4 B7 106.28(9) . . ? C42 Co4 B7 125.69(9) . . ? C43 Co4 B7 157.11(9) . . ? C1 Co4 B7 88.57(9) . . ? C40 Co4 B7 92.02(9) . . ? C41 Co4 C44 66.98(8) . . ? C2 Co4 C44 114.97(8) . . ? C42 Co4 C44 66.62(8) . . ? C43 Co4 C44 39.41(7) . . ? C1 Co4 C44 100.10(8) . . ? C40 Co4 C44 39.07(8) . . ? B7 Co4 C44 125.48(8) . . ? C41 Co4 B10 88.88(9) . . ? C2 Co4 B10 87.78(9) . . ? C42 Co4 B10 97.30(9) . . ? C43 Co4 B10 134.61(9) . . ? C1 Co4 B10 103.05(9) . . ? C40 Co4 B10 118.96(9) . . ? B7 Co4 B10 48.52(9) . . ? C44 Co4 B10 155.70(9) . . ? C41 Co4 B3 125.42(9) . . ? C2 Co4 B3 80.75(9) . . ? C42 Co4 B3 164.56(9) . . ? C43 Co4 B3 137.20(9) . . ? C1 Co4 B3 45.06(8) . . ? C40 Co4 B3 97.45(8) . . ? B7 Co4 B3 49.67(9) . . ? C44 Co4 B3 103.22(8) . . ? B10 Co4 B3 88.16(9) . . ? C41 Co4 B6 119.67(9) . . ? C2 Co4 B6 43.10(9) . . ? C42 Co4 B6 96.23(9) . . ? C43 Co4 B6 108.69(8) . . ? C1 Co4 B6 76.89(9) . . ? C40 Co4 B6 159.93(9) . . ? B7 Co4 B6 88.70(9) . . ? C44 Co4 B6 145.78(8) . . ? B10 Co4 B6 49.41(9) . . ? B3 Co4 B6 98.27(9) . . ? C3 C4 C5 104.92(17) . . ? C3 C4 H4A 110.8 . . ? C5 C4 H4A 110.8 . . ? C3 C4 H4B 110.8 . . ? C5 C4 H4B 110.8 . . ? H4A C4 H4B 108.8 . . ? C1 C5 C4 105.27(17) . . ? C1 C5 H5B 110.7 . . ? C4 C5 H5B 110.7 . . ? C1 C5 H5A 110.7 . . ? C4 C5 H5A 110.7 . . ? H5B C5 H5A 108.8 . . ? B11 B5 B8 60.96(14) . . ? B11 B5 C1 122.24(17) . . ? B8 B5 C1 107.82(17) . . ? B11 B5 B3 107.97(18) . . ? B8 B5 B3 58.17(13) . . ? C1 B5 B3 53.91(12) . . ? B11 B5 B9 56.19(13) . . ? B8 B5 B9 106.05(17) . . ? C1 B5 B9 78.53(13) . . ? B3 B5 B9 110.71(16) . . ? B11 B5 H5 118.9 . . ? B8 B5 H5 125.2 . . ? C1 B5 H5 112.5 . . ? B3 B5 H5 125.9 . . ? B9 B5 H5 117.0 . . ? C2 B6 B12 118.60(18) . . ? C2 B6 B10 117.21(17) . . ? B12 B6 B10 59.19(13) . . ? C2 B6 B9 64.36(14) . . ? B12 B6 B9 58.97(14) . . ? B10 B6 B9 103.06(16) . . ? C2 B6 Co4 62.08(11) . . ? B12 B6 Co4 111.83(14) . . ? B10 B6 Co4 63.60(10) . . ? B9 B6 Co4 104.76(13) . . ? C2 B6 H6 112.9 . . ? B12 B6 H6 118.3 . . ? B10 B6 H6 120.8 . . ? B9 B6 H6 126.2 . . ? Co4 B6 H6 121.2 . . ? B13 B7 B10 59.75(13) . . ? B13 B7 B8 60.13(14) . . ? B10 B7 B8 108.99(17) . . ? B13 B7 B3 109.04(18) . . ? B10 B7 B3 114.47(17) . . ? B8 B7 B3 58.05(13) . . ? B13 B7 Co4 116.28(14) . . ? B10 B7 Co4 66.24(10) . . ? B8 B7 Co4 114.29(15) . . ? B3 B7 Co4 65.80(10) . . ? B13 B7 H7 120.6 . . ? B10 B7 H7 118.9 . . ? B8 B7 H7 122.3 . . ? B3 B7 H7 119.7 . . ? Co4 B7 H7 113.4 . . ? B3 B8 B5 62.10(14) . . ? B3 B8 B13 112.00(16) . . ? B5 B8 B13 108.82(17) . . ? B3 B8 B7 62.13(14) . . ? B5 B8 B7 109.00(16) . . ? B13 B8 B7 59.60(13) . . ? B3 B8 B11 109.39(17) . . ? B5 B8 B11 58.78(13) . . ? B13 B8 B11 59.72(14) . . ? B7 B8 B11 105.78(17) . . ? B3 B8 H8 118.4 . . ? B5 B8 H8 121.2 . . ? B13 B8 H8 120.6 . . ? B7 B8 H8 122.2 . . ? B11 B8 H8 123.3 . . ? B11 B9 B12 60.28(14) . . ? B11 B9 C2 125.65(18) . . ? B12 B9 C2 104.39(16) . . ? B11 B9 B6 108.44(18) . . ? B12 B9 B6 57.62(13) . . ? C2 B9 B6 50.32(12) . . ? B11 B9 B5 56.18(13) . . ? B12 B9 B5 105.74(16) . . ? C2 B9 B5 85.07(14) . . ? B6 B9 B5 113.57(16) . . ? B11 B9 H9 118.1 . . ? B12 B9 H9 128.2 . . ? C2 B9 H9 111.4 . . ? B6 B9 H9 126.6 . . ? B5 B9 H9 113.4 . . ? B13 B10 B7 59.82(13) . . ? B13 B10 B12 60.00(13) . . ? B7 B10 B12 108.49(17) . . ? B13 B10 B6 110.20(18) . . ? B7 B10 B6 115.84(17) . . ? B12 B10 B6 58.17(13) . . ? B13 B10 Co4 115.51(15) . . ? B7 B10 Co4 65.24(11) . . ? B12 B10 Co4 113.78(15) . . ? B6 B10 Co4 66.99(11) . . ? B13 B10 H10 120.6 . . ? B7 B10 H10 119.0 . . ? B12 B10 H10 122.8 . . ? B6 B10 H10 118.1 . . ? Co4 B10 H10 113.9 . . ? B5 B11 B9 67.62(14) . . ? B5 B11 B13 110.14(18) . . ? B9 B11 B13 110.36(17) . . ? B5 B11 B12 115.34(17) . . ? B9 B11 B12 60.94(14) . . ? B13 B11 B12 59.93(14) . . ? B5 B11 B8 60.26(14) . . ? B9 B11 B8 114.53(17) . . ? B13 B11 B8 59.85(14) . . ? B12 B11 B8 110.15(18) . . ? B5 B11 H11 116.9 . . ? B9 B11 H11 116.8 . . ? B13 B11 H11 122.4 . . ? B12 B11 H11 119.8 . . ? B8 B11 H11 120.5 . . ? B6 B12 B13 113.66(17) . . ? B6 B12 B11 112.01(17) . . ? B13 B12 B11 60.00(14) . . ? B6 B12 B10 62.64(14) . . ? B13 B12 B10 59.59(13) . . ? B11 B12 B10 106.31(17) . . ? B6 B12 B9 63.42(14) . . ? B13 B12 B9 108.64(17) . . ? B11 B12 B9 58.78(14) . . ? B10 B12 B9 108.85(17) . . ? B6 B12 H12 116.4 . . ? B13 B12 H12 120.4 . . ? B11 B12 H12 122.4 . . ? B10 B12 H12 122.4 . . ? B9 B12 H12 121.4 . . ? B10 B13 B7 60.43(13) . . ? B10 B13 B12 60.41(13) . . ? B7 B13 B12 109.30(16) . . ? B10 B13 B11 107.01(17) . . ? B7 B13 B11 106.85(17) . . ? B12 B13 B11 60.07(14) . . ? B10 B13 B8 109.64(16) . . ? B7 B13 B8 60.27(13) . . ? B12 B13 B8 110.75(18) . . ? B11 B13 B8 60.44(14) . . ? B10 B13 H13 121.5 . . ? B7 B13 H13 121.8 . . ? B12 B13 H13 120.2 . . ? B11 B13 H13 122.9 . . ? B8 B13 H13 120.0 . . ? C48 C40 C41 132.2(2) . . ? C48 C40 C44 120.14(19) . . ? C41 C40 C44 107.67(18) . . ? C48 C40 Co4 126.69(15) . . ? C41 C40 Co4 66.27(12) . . ? C44 C40 Co4 71.74(12) . . ? C42 C41 C40 108.11(19) . . ? C42 C41 Co4 70.11(12) . . ? C40 C41 Co4 73.46(12) . . ? C42 C41 H41 125.9 . . ? C40 C41 H41 125.9 . . ? Co4 C41 H41 125.9 . . ? C43 C42 C41 108.15(18) . . ? C43 C42 Co4 71.38(12) . . ? C41 C42 Co4 69.10(12) . . ? C43 C42 H42 125.9 . . ? C41 C42 H42 125.9 . . ? Co4 C42 H42 125.9 . . ? C42 C43 C44 108.76(18) . . ? C42 C43 Co4 68.62(11) . . ? C44 C43 Co4 73.31(11) . . ? C42 C43 H43 125.6 . . ? C44 C43 H43 125.6 . . ? Co4 C43 H43 125.6 . . ? C45 C44 C43 133.1(2) . . ? C45 C44 C40 119.67(19) . . ? C43 C44 C40 107.21(18) . . ? C45 C44 Co4 127.77(15) . . ? C43 C44 Co4 67.28(11) . . ? C40 C44 Co4 69.19(11) . . ? C46 C45 C44 118.4(2) . . ? C46 C45 H45 120.8 . . ? C44 C45 H45 120.8 . . ? C45 C46 C47 121.6(2) . . ? C45 C46 H46 119.2 . . ? C47 C46 H46 119.2 . . ? C48 C47 C46 121.8(2) . . ? C48 C47 H47 119.1 . . ? C46 C47 H47 119.1 . . ? C47 C48 C40 118.3(2) . . ? C47 C48 H48 120.8 . . ? C40 C48 H48 120.8 . . ? C1S O1S C2S 104.63(16) . . ? O1S C1S C5S 106.08(18) . . ? O1S C1S H1S1 110.5 . . ? C5S C1S H1S1 110.5 . . ? O1S C1S H1S2 110.5 . . ? C5S C1S H1S2 110.5 . . ? H1S1 C1S H1S2 108.7 . . ? O1S C2S C4S 104.80(18) . . ? O1S C2S H2S1 110.8 . . ? C4S C2S H2S1 110.8 . . ? O1S C2S H2S2 110.8 . . ? C4S C2S H2S2 110.8 . . ? H2S1 C2S H2S2 108.9 . . ? C2S C4S C5S 103.47(19) . . ? C2S C4S H4S1 111.1 . . ? C5S C4S H4S1 111.1 . . ? C2S C4S H4S2 111.1 . . ? C5S C4S H4S2 111.1 . . ? H4S1 C4S H4S2 109.0 . . ? C1S C5S C4S 103.95(19) . . ? C1S C5S H5S1 111.0 . . ? C4S C5S H5S1 111.0 . . ? C1S C5S H5S2 111.0 . . ? C4S C5S H5S2 111.0 . . ? H5S1 C5S H5S2 109.0 . . ? 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 C5 C1 C2 C3 1.0(2) . . . . ? B3 C1 C2 C3 165.22(19) . . . . ? B5 C1 C2 C3 -126.68(18) . . . . ? Co4 C1 C2 C3 122.90(16) . . . . ? C5 C1 C2 B6 -175.9(2) . . . . ? B3 C1 C2 B6 -11.7(3) . . . . ? B5 C1 C2 B6 56.4(3) . . . . ? Co4 C1 C2 B6 -54.01(19) . . . . ? C5 C1 C2 B9 124.01(18) . . . . ? B3 C1 C2 B9 -71.7(2) . . . . ? B5 C1 C2 B9 -3.64(17) . . . . ? Co4 C1 C2 B9 -114.06(12) . . . . ? C5 C1 C2 Co4 -121.93(16) . . . . ? B3 C1 C2 Co4 42.33(18) . . . . ? B5 C1 C2 Co4 110.42(14) . . . . ? C1 C2 C3 C4 -15.7(2) . . . . ? B6 C2 C3 C4 161.2(2) . . . . ? B9 C2 C3 C4 -119.2(2) . . . . ? Co4 C2 C3 C4 64.8(2) . . . . ? C2 C1 B3 B8 64.6(3) . . . . ? C5 C1 B3 B8 -133.2(2) . . . . ? B5 C1 B3 B8 -25.21(17) . . . . ? Co4 C1 B3 B8 106.10(17) . . . . ? C2 C1 B3 B5 89.8(2) . . . . ? C5 C1 B3 B5 -108.0(2) . . . . ? Co4 C1 B3 B5 131.31(13) . . . . ? C2 C1 B3 B7 -3.8(3) . . . . ? C5 C1 B3 B7 158.46(19) . . . . ? B5 C1 B3 B7 -93.57(19) . . . . ? Co4 C1 B3 B7 37.74(15) . . . . ? C2 C1 B3 Co4 -41.52(18) . . . . ? C5 C1 B3 Co4 120.72(19) . . . . ? B5 C1 B3 Co4 -131.31(13) . . . . ? C1 C2 Co4 C41 163.90(17) . . . . ? C3 C2 Co4 C41 63.4(3) . . . . ? B6 C2 Co4 C41 -58.7(2) . . . . ? B9 C2 Co4 C41 -112.8(2) . . . . ? C1 C2 Co4 C42 149.92(11) . . . . ? C3 C2 Co4 C42 49.5(2) . . . . ? B6 C2 Co4 C42 -72.71(13) . . . . ? B9 C2 Co4 C42 -126.76(13) . . . . ? C1 C2 Co4 C43 112.25(12) . . . . ? C3 C2 Co4 C43 11.80(18) . . . . ? B6 C2 Co4 C43 -110.38(12) . . . . ? B9 C2 Co4 C43 -164.42(13) . . . . ? C3 C2 Co4 C1 -100.4(2) . . . . ? B6 C2 Co4 C1 137.37(16) . . . . ? B9 C2 Co4 C1 83.33(16) . . . . ? C1 C2 Co4 C40 63.6(2) . . . . ? C3 C2 Co4 C40 -36.8(3) . . . . ? B6 C2 Co4 C40 -158.98(16) . . . . ? B9 C2 Co4 C40 146.97(16) . . . . ? C1 C2 Co4 B7 -67.65(13) . . . . ? C3 C2 Co4 B7 -168.10(17) . . . . ? B6 C2 Co4 B7 69.72(13) . . . . ? B9 C2 Co4 B7 15.68(16) . . . . ? C1 C2 Co4 C44 75.77(13) . . . . ? C3 C2 Co4 C44 -24.7(2) . . . . ? B6 C2 Co4 C44 -146.86(11) . . . . ? B9 C2 Co4 C44 159.10(12) . . . . ? C1 C2 Co4 B10 -113.08(12) . . . . ? C3 C2 Co4 B10 146.47(18) . . . . ? B6 C2 Co4 B10 24.29(12) . . . . ? B9 C2 Co4 B10 -29.75(14) . . . . ? C1 C2 Co4 B3 -24.59(12) . . . . ? C3 C2 Co4 B3 -125.04(19) . . . . ? B6 C2 Co4 B3 112.78(12) . . . . ? B9 C2 Co4 B3 58.74(14) . . . . ? C1 C2 Co4 B6 -137.37(16) . . . . ? C3 C2 Co4 B6 122.2(2) . . . . ? B9 C2 Co4 B6 -54.05(14) . . . . ? C2 C1 Co4 C41 -154.3(3) . . . . ? C5 C1 Co4 C41 -55.8(4) . . . . ? B3 C1 Co4 C41 61.2(3) . . . . ? B5 C1 Co4 C41 108.8(3) . . . . ? C5 C1 Co4 C2 98.5(2) . . . . ? B3 C1 Co4 C2 -144.53(17) . . . . ? B5 C1 Co4 C2 -96.95(17) . . . . ? C2 C1 Co4 C42 -53.58(18) . . . . ? C5 C1 Co4 C42 45.0(2) . . . . ? B3 C1 Co4 C42 161.89(14) . . . . ? B5 C1 Co4 C42 -150.52(14) . . . . ? C2 C1 Co4 C43 -77.11(13) . . . . ? C5 C1 Co4 C43 21.43(19) . . . . ? B3 C1 Co4 C43 138.36(11) . . . . ? B5 C1 Co4 C43 -174.05(13) . . . . ? C2 C1 Co4 C40 -151.15(11) . . . . ? C5 C1 Co4 C40 -52.6(2) . . . . ? B3 C1 Co4 C40 64.32(13) . . . . ? B5 C1 Co4 C40 111.90(14) . . . . ? C2 C1 Co4 B7 117.36(12) . . . . ? C5 C1 Co4 B7 -144.10(18) . . . . ? B3 C1 Co4 B7 -27.17(12) . . . . ? B5 C1 Co4 B7 20.42(14) . . . . ? C2 C1 Co4 C44 -116.81(12) . . . . ? C5 C1 Co4 C44 -18.28(18) . . . . ? B3 C1 Co4 C44 98.66(12) . . . . ? B5 C1 Co4 C44 146.24(13) . . . . ? C2 C1 Co4 B10 70.67(13) . . . . ? C5 C1 Co4 B10 169.20(17) . . . . ? B3 C1 Co4 B10 -73.86(12) . . . . ? B5 C1 Co4 B10 -26.28(15) . . . . ? C2 C1 Co4 B3 144.53(17) . . . . ? C5 C1 Co4 B3 -116.9(2) . . . . ? B5 C1 Co4 B3 47.58(14) . . . . ? C2 C1 Co4 B6 28.37(12) . . . . ? C5 C1 Co4 B6 126.90(18) . . . . ? B3 C1 Co4 B6 -116.17(12) . . . . ? B5 C1 Co4 B6 -68.58(14) . . . . ? C1 B3 Co4 C41 -162.13(11) . . . . ? B8 B3 Co4 C41 88.39(17) . . . . ? B5 B3 Co4 C41 153.09(13) . . . . ? B7 B3 Co4 C41 54.65(15) . . . . ? C1 B3 Co4 C2 22.51(11) . . . . ? B8 B3 Co4 C2 -86.97(16) . . . . ? B5 B3 Co4 C2 -22.28(14) . . . . ? B7 B3 Co4 C2 -120.71(12) . . . . ? C1 B3 Co4 C42 -138.3(3) . . . . ? B8 B3 Co4 C42 112.2(3) . . . . ? B5 B3 Co4 C42 176.9(3) . . . . ? B7 B3 Co4 C42 78.5(3) . . . . ? C1 B3 Co4 C43 -67.25(16) . . . . ? B8 B3 Co4 C43 -176.73(13) . . . . ? B5 B3 Co4 C43 -112.04(16) . . . . ? B7 B3 Co4 C43 149.53(13) . . . . ? B8 B3 Co4 C1 -109.48(19) . . . . ? B5 B3 Co4 C1 -44.79(14) . . . . ? B7 B3 Co4 C1 -143.22(16) . . . . ? C1 B3 Co4 C40 -130.47(11) . . . . ? B8 B3 Co4 C40 120.05(16) . . . . ? B5 B3 Co4 C40 -175.26(14) . . . . ? B7 B3 Co4 C40 86.31(12) . . . . ? C1 B3 Co4 B7 143.22(16) . . . . ? B8 B3 Co4 B7 33.74(15) . . . . ? B5 B3 Co4 B7 98.43(17) . . . . ? C1 B3 Co4 C44 -91.14(12) . . . . ? B8 B3 Co4 C44 159.38(15) . . . . ? B5 B3 Co4 C44 -135.93(14) . . . . ? B7 B3 Co4 C44 125.64(12) . . . . ? C1 B3 Co4 B10 110.56(12) . . . . ? B8 B3 Co4 B10 1.08(16) . . . . ? B5 B3 Co4 B10 65.77(15) . . . . ? B7 B3 Co4 B10 -32.66(12) . . . . ? C1 B3 Co4 B6 62.05(12) . . . . ? B8 B3 Co4 B6 -47.43(17) . . . . ? B5 B3 Co4 B6 17.26(15) . . . . ? B7 B3 Co4 B6 -81.17(12) . . . . ? C2 C3 C4 C5 23.8(2) . . . . ? C2 C1 C5 C4 14.1(2) . . . . ? B3 C1 C5 C4 -150.70(19) . . . . ? B5 C1 C5 C4 133.81(18) . . . . ? Co4 C1 C5 C4 -62.2(2) . . . . ? C3 C4 C5 C1 -23.2(2) . . . . ? C2 C1 B5 B11 -33.4(3) . . . . ? C5 C1 B5 B11 -155.47(19) . . . . ? B3 C1 B5 B11 89.5(2) . . . . ? Co4 C1 B5 B11 38.7(2) . . . . ? C2 C1 B5 B8 -99.83(19) . . . . ? C5 C1 B5 B8 138.11(18) . . . . ? B3 C1 B5 B8 23.11(16) . . . . ? Co4 C1 B5 B8 -27.69(19) . . . . ? C2 C1 B5 B3 -122.94(19) . . . . ? C5 C1 B5 B3 115.0(2) . . . . ? Co4 C1 B5 B3 -50.80(14) . . . . ? C2 C1 B5 B9 3.53(17) . . . . ? C5 C1 B5 B9 -118.53(19) . . . . ? B3 C1 B5 B9 126.47(16) . . . . ? Co4 C1 B5 B9 75.67(14) . . . . ? C1 B3 B5 B11 -117.23(18) . . . . ? B8 B3 B5 B11 36.68(15) . . . . ? B7 B3 B5 B11 -3.4(2) . . . . ? Co4 B3 B5 B11 -71.28(17) . . . . ? C1 B3 B5 B8 -153.91(18) . . . . ? B7 B3 B5 B8 -40.05(15) . . . . ? Co4 B3 B5 B8 -107.96(15) . . . . ? B8 B3 B5 C1 153.91(18) . . . . ? B7 B3 B5 C1 113.86(17) . . . . ? Co4 B3 B5 C1 45.95(12) . . . . ? C1 B3 B5 B9 -57.41(16) . . . . ? B8 B3 B5 B9 96.50(18) . . . . ? B7 B3 B5 B9 56.44(19) . . . . ? Co4 B3 B5 B9 -11.5(2) . . . . ? C1 C2 B6 B12 -48.4(3) . . . . ? C3 C2 B6 B12 135.2(2) . . . . ? B9 C2 B6 B12 24.06(18) . . . . ? Co4 C2 B6 B12 -100.98(18) . . . . ? C1 C2 B6 B10 19.6(3) . . . . ? C3 C2 B6 B10 -156.87(19) . . . . ? B9 C2 B6 B10 92.00(19) . . . . ? Co4 C2 B6 B10 -33.04(15) . . . . ? C1 C2 B6 B9 -72.4(2) . . . . ? C3 C2 B6 B9 111.1(2) . . . . ? Co4 C2 B6 B9 -125.04(12) . . . . ? C1 C2 B6 Co4 52.62(19) . . . . ? C3 C2 B6 Co4 -123.8(2) . . . . ? B9 C2 B6 Co4 125.04(12) . . . . ? C41 Co4 B6 C2 153.95(11) . . . . ? C42 Co4 B6 C2 118.48(12) . . . . ? C43 Co4 B6 C2 79.42(12) . . . . ? C1 Co4 B6 C2 -26.92(11) . . . . ? C40 Co4 B6 C2 151.9(2) . . . . ? B7 Co4 B6 C2 -115.76(12) . . . . ? C44 Co4 B6 C2 61.80(19) . . . . ? B10 Co4 B6 C2 -147.23(16) . . . . ? B3 Co4 B6 C2 -66.86(12) . . . . ? C41 Co4 B6 B12 -94.25(16) . . . . ? C2 Co4 B6 B12 111.80(19) . . . . ? C42 Co4 B6 B12 -129.72(16) . . . . ? C43 Co4 B6 B12 -168.78(15) . . . . ? C1 Co4 B6 B12 84.88(16) . . . . ? C40 Co4 B6 B12 -96.3(3) . . . . ? B7 Co4 B6 B12 -3.96(16) . . . . ? C44 Co4 B6 B12 173.60(14) . . . . ? B10 Co4 B6 B12 -35.43(15) . . . . ? B3 Co4 B6 B12 44.94(16) . . . . ? C41 Co4 B6 B10 -58.82(13) . . . . ? C2 Co4 B6 B10 147.23(16) . . . . ? C42 Co4 B6 B10 -94.29(12) . . . . ? C43 Co4 B6 B10 -133.35(11) . . . . ? C1 Co4 B6 B10 120.31(12) . . . . ? C40 Co4 B6 B10 -60.9(3) . . . . ? B7 Co4 B6 B10 31.47(12) . . . . ? C44 Co4 B6 B10 -150.97(15) . . . . ? B3 Co4 B6 B10 80.37(12) . . . . ? C41 Co4 B6 B9 -156.29(12) . . . . ? C2 Co4 B6 B9 49.75(14) . . . . ? C42 Co4 B6 B9 168.23(13) . . . . ? C43 Co4 B6 B9 129.18(13) . . . . ? C1 Co4 B6 B9 22.83(13) . . . . ? C40 Co4 B6 B9 -158.3(2) . . . . ? B7 Co4 B6 B9 -66.00(14) . . . . ? C44 Co4 B6 B9 111.56(16) . . . . ? B10 Co4 B6 B9 -97.47(16) . . . . ? B3 Co4 B6 B9 -17.11(14) . . . . ? C1 B3 B7 B13 73.2(2) . . . . ? B8 B3 B7 B13 -33.27(15) . . . . ? B5 B3 B7 B13 6.7(2) . . . . ? Co4 B3 B7 B13 111.01(15) . . . . ? C1 B3 B7 B10 8.6(3) . . . . ? B8 B3 B7 B10 -97.90(19) . . . . ? B5 B3 B7 B10 -57.9(2) . . . . ? Co4 B3 B7 B10 46.37(14) . . . . ? C1 B3 B7 B8 106.5(2) . . . . ? B5 B3 B7 B8 40.01(15) . . . . ? Co4 B3 B7 B8 144.27(14) . . . . ? C1 B3 B7 Co4 -37.77(15) . . . . ? B8 B3 B7 Co4 -144.27(14) . . . . ? B5 B3 B7 Co4 -104.27(13) . . . . ? C41 Co4 B7 B13 121.48(16) . . . . ? C2 Co4 B7 B13 -38.06(18) . . . . ? C42 Co4 B7 B13 98.55(17) . . . . ? C43 Co4 B7 B13 142.2(2) . . . . ? C1 Co4 B7 B13 -75.11(16) . . . . ? C40 Co4 B7 B13 161.74(16) . . . . ? C44 Co4 B7 B13 -176.50(14) . . . . ? B10 Co4 B7 B13 33.76(15) . . . . ? B3 Co4 B7 B13 -100.19(19) . . . . ? B6 Co4 B7 B13 1.81(17) . . . . ? C41 Co4 B7 B10 87.71(12) . . . . ? C2 Co4 B7 B10 -71.83(13) . . . . ? C42 Co4 B7 B10 64.78(15) . . . . ? C43 Co4 B7 B10 108.4(2) . . . . ? C1 Co4 B7 B10 -108.87(12) . . . . ? C40 Co4 B7 B10 127.98(12) . . . . ? C44 Co4 B7 B10 149.73(12) . . . . ? B3 Co4 B7 B10 -133.96(16) . . . . ? B6 Co4 B7 B10 -31.95(12) . . . . ? C41 Co4 B7 B8 -171.26(16) . . . . ? C2 Co4 B7 B8 29.20(17) . . . . ? C42 Co4 B7 B8 165.81(13) . . . . ? C43 Co4 B7 B8 -150.55(19) . . . . ? C1 Co4 B7 B8 -7.84(15) . . . . ? C40 Co4 B7 B8 -130.99(15) . . . . ? C44 Co4 B7 B8 -109.24(16) . . . . ? B10 Co4 B7 B8 101.03(19) . . . . ? B3 Co4 B7 B8 -32.93(14) . . . . ? B6 Co4 B7 B8 69.08(16) . . . . ? C41 Co4 B7 B3 -138.33(12) . . . . ? C2 Co4 B7 B3 62.13(12) . . . . ? C42 Co4 B7 B3 -161.26(11) . . . . ? C43 Co4 B7 B3 -117.6(2) . . . . ? C1 Co4 B7 B3 25.08(11) . . . . ? C40 Co4 B7 B3 -98.06(12) . . . . ? C44 Co4 B7 B3 -76.31(14) . . . . ? B10 Co4 B7 B3 133.96(16) . . . . ? B6 Co4 B7 B3 102.00(12) . . . . ? C1 B3 B8 B5 25.90(18) . . . . ? B7 B3 B8 B5 134.15(17) . . . . ? Co4 B3 B8 B5 98.69(16) . . . . ? C1 B3 B8 B13 -74.5(2) . . . . ? B5 B3 B8 B13 -100.36(19) . . . . ? B7 B3 B8 B13 33.80(17) . . . . ? Co4 B3 B8 B13 -1.7(2) . . . . ? C1 B3 B8 B7 -108.3(2) . . . . ? B5 B3 B8 B7 -134.15(17) . . . . ? Co4 B3 B8 B7 -35.46(14) . . . . ? C1 B3 B8 B11 -10.2(3) . . . . ? B5 B3 B8 B11 -36.10(16) . . . . ? B7 B3 B8 B11 98.05(18) . . . . ? Co4 B3 B8 B11 62.6(2) . . . . ? B11 B5 B8 B3 -139.47(17) . . . . ? C1 B5 B8 B3 -21.92(15) . . . . ? B9 B5 B8 B3 -104.75(17) . . . . ? B11 B5 B8 B13 -33.96(16) . . . . ? C1 B5 B8 B13 83.59(19) . . . . ? B3 B5 B8 B13 105.51(18) . . . . ? B9 B5 B8 B13 0.8(2) . . . . ? B11 B5 B8 B7 -97.34(18) . . . . ? C1 B5 B8 B7 20.2(2) . . . . ? B3 B5 B8 B7 42.13(16) . . . . ? B9 B5 B8 B7 -62.6(2) . . . . ? C1 B5 B8 B11 117.55(18) . . . . ? B3 B5 B8 B11 139.47(17) . . . . ? B9 B5 B8 B11 34.72(15) . . . . ? B13 B7 B8 B3 143.28(17) . . . . ? B10 B7 B8 B3 107.56(18) . . . . ? Co4 B7 B8 B3 35.75(14) . . . . ? B13 B7 B8 B5 101.16(18) . . . . ? B10 B7 B8 B5 65.4(2) . . . . ? B3 B7 B8 B5 -42.12(16) . . . . ? Co4 B7 B8 B5 -6.4(2) . . . . ? B10 B7 B8 B13 -35.72(16) . . . . ? B3 B7 B8 B13 -143.28(17) . . . . ? Co4 B7 B8 B13 -107.52(16) . . . . ? B13 B7 B8 B11 39.34(16) . . . . ? B10 B7 B8 B11 3.6(2) . . . . ? B3 B7 B8 B11 -103.93(18) . . . . ? Co4 B7 B8 B11 -68.18(19) . . . . ? C1 C2 B9 B11 44.7(2) . . . . ? C3 C2 B9 B11 157.9(2) . . . . ? B6 C2 B9 B11 -84.9(2) . . . . ? Co4 C2 B9 B11 -25.6(3) . . . . ? C1 C2 B9 B12 108.26(17) . . . . ? C3 C2 B9 B12 -138.53(18) . . . . ? B6 C2 B9 B12 -21.36(16) . . . . ? Co4 C2 B9 B12 37.93(18) . . . . ? C1 C2 B9 B6 129.62(18) . . . . ? C3 C2 B9 B6 -117.2(2) . . . . ? Co4 C2 B9 B6 59.29(14) . . . . ? C1 C2 B9 B5 3.25(16) . . . . ? C3 C2 B9 B5 116.46(19) . . . . ? B6 C2 B9 B5 -126.37(17) . . . . ? Co4 C2 B9 B5 -67.08(15) . . . . ? C2 B6 B9 B11 121.44(18) . . . . ? B12 B6 B9 B11 -33.87(16) . . . . ? B10 B6 B9 B11 7.3(2) . . . . ? Co4 B6 B9 B11 73.01(17) . . . . ? C2 B6 B9 B12 155.30(18) . . . . ? B10 B6 B9 B12 41.14(15) . . . . ? Co4 B6 B9 B12 106.88(15) . . . . ? B12 B6 B9 C2 -155.30(18) . . . . ? B10 B6 B9 C2 -114.16(17) . . . . ? Co4 B6 B9 C2 -48.43(12) . . . . ? C2 B6 B9 B5 61.08(17) . . . . ? B12 B6 B9 B5 -94.23(18) . . . . ? B10 B6 B9 B5 -53.1(2) . . . . ? Co4 B6 B9 B5 12.65(19) . . . . ? B8 B5 B9 B11 -36.82(16) . . . . ? C1 B5 B9 B11 -142.28(18) . . . . ? B3 B5 B9 B11 -98.27(19) . . . . ? B11 B5 B9 B12 36.04(16) . . . . ? B8 B5 B9 B12 -0.8(2) . . . . ? C1 B5 B9 B12 -106.24(16) . . . . ? B3 B5 B9 B12 -62.2(2) . . . . ? B11 B5 B9 C2 139.62(18) . . . . ? B8 B5 B9 C2 102.80(16) . . . . ? C1 B5 B9 C2 -2.66(13) . . . . ? B3 B5 B9 C2 41.35(18) . . . . ? B11 B5 B9 B6 97.1(2) . . . . ? B8 B5 B9 B6 60.3(2) . . . . ? C1 B5 B9 B6 -45.20(18) . . . . ? B3 B5 B9 B6 -1.2(2) . . . . ? B8 B7 B10 B13 35.88(16) . . . . ? B3 B7 B10 B13 98.60(19) . . . . ? Co4 B7 B10 B13 144.77(15) . . . . ? B13 B7 B10 B12 -36.47(16) . . . . ? B8 B7 B10 B12 -0.6(2) . . . . ? B3 B7 B10 B12 62.1(2) . . . . ? Co4 B7 B10 B12 108.31(16) . . . . ? B13 B7 B10 B6 -99.3(2) . . . . ? B8 B7 B10 B6 -63.5(2) . . . . ? B3 B7 B10 B6 -0.7(2) . . . . ? Co4 B7 B10 B6 45.43(14) . . . . ? B13 B7 B10 Co4 -144.77(15) . . . . ? B8 B7 B10 Co4 -108.89(16) . . . . ? B3 B7 B10 Co4 -46.17(14) . . . . ? C2 B6 B10 B13 -77.5(2) . . . . ? B12 B6 B10 B13 31.19(16) . . . . ? B9 B6 B10 B13 -9.8(2) . . . . ? Co4 B6 B10 B13 -110.02(16) . . . . ? C2 B6 B10 B7 -12.1(3) . . . . ? B12 B6 B10 B7 96.55(19) . . . . ? B9 B6 B10 B7 55.5(2) . . . . ? Co4 B6 B10 B7 -44.66(14) . . . . ? C2 B6 B10 B12 -108.7(2) . . . . ? B9 B6 B10 B12 -41.02(15) . . . . ? Co4 B6 B10 B12 -141.21(14) . . . . ? C2 B6 B10 Co4 32.54(16) . . . . ? B12 B6 B10 Co4 141.21(14) . . . . ? B9 B6 B10 Co4 100.18(14) . . . . ? C41 Co4 B10 B13 -125.73(16) . . . . ? C2 Co4 B10 B13 80.57(16) . . . . ? C42 Co4 B10 B13 -165.74(16) . . . . ? C43 Co4 B10 B13 177.68(14) . . . . ? C1 Co4 B10 B13 42.63(17) . . . . ? C40 Co4 B10 B13 -97.74(17) . . . . ? B7 Co4 B10 B13 -33.54(15) . . . . ? C44 Co4 B10 B13 -119.2(2) . . . . ? B3 Co4 B10 B13 -0.24(16) . . . . ? B6 Co4 B10 B13 102.30(19) . . . . ? C41 Co4 B10 B7 -92.19(12) . . . . ? C2 Co4 B10 B7 114.12(12) . . . . ? C42 Co4 B10 B7 -132.20(12) . . . . ? C43 Co4 B10 B7 -148.78(13) . . . . ? C1 Co4 B10 B7 76.17(12) . . . . ? C40 Co4 B10 B7 -64.20(14) . . . . ? C44 Co4 B10 B7 -85.7(2) . . . . ? B3 Co4 B10 B7 33.30(12) . . . . ? B6 Co4 B10 B7 135.84(16) . . . . ? C41 Co4 B10 B12 167.54(15) . . . . ? C2 Co4 B10 B12 13.84(14) . . . . ? C42 Co4 B10 B12 127.53(15) . . . . ? C43 Co4 B10 B12 110.95(16) . . . . ? C1 Co4 B10 B12 -24.10(16) . . . . ? C40 Co4 B10 B12 -164.47(13) . . . . ? B7 Co4 B10 B12 -100.27(18) . . . . ? C44 Co4 B10 B12 174.04(15) . . . . ? B3 Co4 B10 B12 -66.97(15) . . . . ? B6 Co4 B10 B12 35.57(14) . . . . ? C41 Co4 B10 B6 131.97(12) . . . . ? C2 Co4 B10 B6 -21.73(11) . . . . ? C42 Co4 B10 B6 91.96(12) . . . . ? C43 Co4 B10 B6 75.38(15) . . . . ? C1 Co4 B10 B6 -59.67(12) . . . . ? C40 Co4 B10 B6 159.96(11) . . . . ? B7 Co4 B10 B6 -135.84(16) . . . . ? C44 Co4 B10 B6 138.47(18) . . . . ? B3 Co4 B10 B6 -102.54(12) . . . . ? B8 B5 B11 B9 138.79(17) . . . . ? C1 B5 B11 B9 45.1(2) . . . . ? B3 B5 B11 B9 103.31(17) . . . . ? B8 B5 B11 B13 34.33(16) . . . . ? C1 B5 B11 B13 -59.3(2) . . . . ? B3 B5 B11 B13 -1.2(2) . . . . ? B9 B5 B11 B13 -104.46(18) . . . . ? B8 B5 B11 B12 99.7(2) . . . . ? C1 B5 B11 B12 6.1(3) . . . . ? B3 B5 B11 B12 64.2(2) . . . . ? B9 B5 B11 B12 -39.09(17) . . . . ? C1 B5 B11 B8 -93.6(2) . . . . ? B3 B5 B11 B8 -35.48(15) . . . . ? B9 B5 B11 B8 -138.79(17) . . . . ? B12 B9 B11 B5 -139.30(18) . . . . ? C2 B9 B11 B5 -52.6(2) . . . . ? B6 B9 B11 B5 -106.49(18) . . . . ? B12 B9 B11 B13 -35.16(16) . . . . ? C2 B9 B11 B13 51.6(3) . . . . ? B6 B9 B11 B13 -2.3(2) . . . . ? B5 B9 B11 B13 104.15(19) . . . . ? C2 B9 B11 B12 86.7(2) . . . . ? B6 B9 B11 B12 32.81(16) . . . . ? B5 B9 B11 B12 139.30(18) . . . . ? B12 B9 B11 B8 -100.3(2) . . . . ? C2 B9 B11 B8 -13.6(3) . . . . ? B6 B9 B11 B8 -67.5(2) . . . . ? B5 B9 B11 B8 38.96(17) . . . . ? B3 B8 B11 B5 37.51(16) . . . . ? B13 B8 B11 B5 142.24(17) . . . . ? B7 B8 B11 B5 102.96(18) . . . . ? B3 B8 B11 B9 -4.5(3) . . . . ? B5 B8 B11 B9 -42.04(18) . . . . ? B13 B8 B11 B9 100.2(2) . . . . ? B7 B8 B11 B9 60.9(2) . . . . ? B3 B8 B11 B13 -104.73(18) . . . . ? B5 B8 B11 B13 -142.24(17) . . . . ? B7 B8 B11 B13 -39.28(15) . . . . ? B3 B8 B11 B12 -70.9(2) . . . . ? B5 B8 B11 B12 -108.38(18) . . . . ? B13 B8 B11 B12 33.86(16) . . . . ? B7 B8 B11 B12 -5.4(2) . . . . ? C2 B6 B12 B13 74.4(3) . . . . ? B10 B6 B12 B13 -31.89(17) . . . . ? B9 B6 B12 B13 99.8(2) . . . . ? Co4 B6 B12 B13 5.3(2) . . . . ? C2 B6 B12 B11 8.8(3) . . . . ? B10 B6 B12 B11 -97.58(19) . . . . ? B9 B6 B12 B11 34.16(17) . . . . ? Co4 B6 B12 B11 -60.4(2) . . . . ? C2 B6 B12 B10 106.3(2) . . . . ? B9 B6 B12 B10 131.74(17) . . . . ? Co4 B6 B12 B10 37.20(14) . . . . ? C2 B6 B12 B9 -25.40(19) . . . . ? B10 B6 B12 B9 -131.74(17) . . . . ? Co4 B6 B12 B9 -94.54(15) . . . . ? B5 B11 B12 B6 5.9(3) . . . . ? B9 B11 B12 B6 -35.96(17) . . . . ? B13 B11 B12 B6 105.45(19) . . . . ? B8 B11 B12 B6 71.6(2) . . . . ? B5 B11 B12 B13 -99.6(2) . . . . ? B9 B11 B12 B13 -141.41(18) . . . . ? B8 B11 B12 B13 -33.83(16) . . . . ? B5 B11 B12 B10 -60.6(2) . . . . ? B9 B11 B12 B10 -102.49(18) . . . . ? B13 B11 B12 B10 38.92(16) . . . . ? B8 B11 B12 B10 5.1(2) . . . . ? B5 B11 B12 B9 41.84(18) . . . . ? B13 B11 B12 B9 141.41(18) . . . . ? B8 B11 B12 B9 107.58(19) . . . . ? B13 B10 B12 B6 -145.87(18) . . . . ? B7 B10 B12 B6 -109.48(18) . . . . ? Co4 B10 B12 B6 -39.06(14) . . . . ? B7 B10 B12 B13 36.39(16) . . . . ? B6 B10 B12 B13 145.87(18) . . . . ? Co4 B10 B12 B13 106.80(16) . . . . ? B13 B10 B12 B11 -39.11(16) . . . . ? B7 B10 B12 B11 -2.7(2) . . . . ? B6 B10 B12 B11 106.75(18) . . . . ? Co4 B10 B12 B11 67.69(18) . . . . ? B13 B10 B12 B9 -101.03(18) . . . . ? B7 B10 B12 B9 -64.6(2) . . . . ? B6 B10 B12 B9 44.84(16) . . . . ? Co4 B10 B12 B9 5.8(2) . . . . ? B11 B9 B12 B6 142.50(18) . . . . ? C2 B9 B12 B6 19.39(14) . . . . ? B5 B9 B12 B6 108.25(17) . . . . ? B11 B9 B12 B13 34.76(16) . . . . ? C2 B9 B12 B13 -88.36(18) . . . . ? B6 B9 B12 B13 -107.74(18) . . . . ? B5 B9 B12 B13 0.5(2) . . . . ? C2 B9 B12 B11 -123.11(18) . . . . ? B6 B9 B12 B11 -142.50(18) . . . . ? B5 B9 B12 B11 -34.25(15) . . . . ? B11 B9 B12 B10 98.05(18) . . . . ? C2 B9 B12 B10 -25.1(2) . . . . ? B6 B9 B12 B10 -44.45(15) . . . . ? B5 B9 B12 B10 63.80(19) . . . . ? B12 B10 B13 B7 139.39(18) . . . . ? B6 B10 B13 B7 108.86(19) . . . . ? Co4 B10 B13 B7 35.48(15) . . . . ? B7 B10 B13 B12 -139.39(18) . . . . ? B6 B10 B13 B12 -30.53(16) . . . . ? Co4 B10 B13 B12 -103.91(17) . . . . ? B7 B10 B13 B11 -100.08(18) . . . . ? B12 B10 B13 B11 39.31(16) . . . . ? B6 B10 B13 B11 8.8(2) . . . . ? Co4 B10 B13 B11 -64.60(19) . . . . ? B7 B10 B13 B8 -36.10(17) . . . . ? B12 B10 B13 B8 103.29(19) . . . . ? B6 B10 B13 B8 72.8(2) . . . . ? Co4 B10 B13 B8 -0.6(2) . . . . ? B8 B7 B13 B10 -140.28(18) . . . . ? B3 B7 B13 B10 -107.82(18) . . . . ? Co4 B7 B13 B10 -36.07(15) . . . . ? B10 B7 B13 B12 36.85(17) . . . . ? B8 B7 B13 B12 -103.43(19) . . . . ? B3 B7 B13 B12 -71.0(2) . . . . ? Co4 B7 B13 B12 0.8(2) . . . . ? B10 B7 B13 B11 100.34(18) . . . . ? B8 B7 B13 B11 -39.94(15) . . . . ? B3 B7 B13 B11 -7.5(2) . . . . ? Co4 B7 B13 B11 64.27(19) . . . . ? B10 B7 B13 B8 140.28(18) . . . . ? B3 B7 B13 B8 32.46(15) . . . . ? Co4 B7 B13 B8 104.21(17) . . . . ? B6 B12 B13 B10 32.96(18) . . . . ? B11 B12 B13 B10 135.64(18) . . . . ? B9 B12 B13 B10 101.38(18) . . . . ? B6 B12 B13 B7 -3.9(3) . . . . ? B11 B12 B13 B7 98.79(19) . . . . ? B10 B12 B13 B7 -36.85(17) . . . . ? B9 B12 B13 B7 64.5(2) . . . . ? B6 B12 B13 B11 -102.7(2) . . . . ? B10 B12 B13 B11 -135.64(18) . . . . ? B9 B12 B13 B11 -34.26(16) . . . . ? B6 B12 B13 B8 -68.5(2) . . . . ? B11 B12 B13 B8 34.21(16) . . . . ? B10 B12 B13 B8 -101.43(18) . . . . ? B9 B12 B13 B8 -0.1(2) . . . . ? B5 B11 B13 B10 68.8(2) . . . . ? B9 B11 B13 B10 -3.9(2) . . . . ? B12 B11 B13 B10 -39.48(16) . . . . ? B8 B11 B13 B10 103.33(17) . . . . ? B5 B11 B13 B7 5.4(2) . . . . ? B9 B11 B13 B7 -67.4(2) . . . . ? B12 B11 B13 B7 -102.95(17) . . . . ? B8 B11 B13 B7 39.86(15) . . . . ? B5 B11 B13 B12 108.32(18) . . . . ? B9 B11 B13 B12 35.56(16) . . . . ? B8 B11 B13 B12 142.81(17) . . . . ? B5 B11 B13 B8 -34.49(15) . . . . ? B9 B11 B13 B8 -107.25(19) . . . . ? B12 B11 B13 B8 -142.81(17) . . . . ? B3 B8 B13 B10 1.4(2) . . . . ? B5 B8 B13 B10 -65.3(2) . . . . ? B7 B8 B13 B10 36.16(16) . . . . ? B11 B8 B13 B10 -98.89(19) . . . . ? B3 B8 B13 B7 -34.76(17) . . . . ? B5 B8 B13 B7 -101.47(18) . . . . ? B11 B8 B13 B7 -135.06(17) . . . . ? B3 B8 B13 B12 66.2(2) . . . . ? B5 B8 B13 B12 -0.5(2) . . . . ? B7 B8 B13 B12 100.99(18) . . . . ? B11 B8 B13 B12 -34.07(16) . . . . ? B3 B8 B13 B11 100.30(19) . . . . ? B5 B8 B13 B11 33.59(15) . . . . ? B7 B8 B13 B11 135.06(17) . . . . ? C41 Co4 C40 C48 126.0(2) . . . . ? C2 Co4 C40 C48 -96.8(2) . . . . ? C42 Co4 C40 C48 165.1(2) . . . . ? C43 Co4 C40 C48 -151.2(2) . . . . ? C1 Co4 C40 C48 -52.6(2) . . . . ? B7 Co4 C40 C48 37.0(2) . . . . ? C44 Co4 C40 C48 -114.4(2) . . . . ? B10 Co4 C40 C48 79.4(2) . . . . ? B3 Co4 C40 C48 -12.6(2) . . . . ? B6 Co4 C40 C48 128.7(2) . . . . ? C2 Co4 C40 C41 137.20(17) . . . . ? C42 Co4 C40 C41 39.18(12) . . . . ? C43 Co4 C40 C41 82.84(13) . . . . ? C1 Co4 C40 C41 -178.61(11) . . . . ? B7 Co4 C40 C41 -89.00(13) . . . . ? C44 Co4 C40 C41 119.61(16) . . . . ? B10 Co4 C40 C41 -46.55(14) . . . . ? B3 Co4 C40 C41 -138.57(12) . . . . ? B6 Co4 C40 C41 2.8(3) . . . . ? C41 Co4 C40 C44 -119.61(16) . . . . ? C2 Co4 C40 C44 17.6(2) . . . . ? C42 Co4 C40 C44 -80.43(12) . . . . ? C43 Co4 C40 C44 -36.77(11) . . . . ? C1 Co4 C40 C44 61.78(14) . . . . ? B7 Co4 C40 C44 151.39(13) . . . . ? B10 Co4 C40 C44 -166.16(12) . . . . ? B3 Co4 C40 C44 101.82(12) . . . . ? B6 Co4 C40 C44 -116.9(2) . . . . ? C48 C40 C41 C42 179.2(2) . . . . ? C44 C40 C41 C42 -1.9(2) . . . . ? Co4 C40 C41 C42 -61.93(14) . . . . ? C48 C40 C41 Co4 -118.8(2) . . . . ? C44 C40 C41 Co4 60.05(14) . . . . ? C2 Co4 C41 C42 -19.8(2) . . . . ? C43 Co4 C41 C42 37.52(12) . . . . ? C1 Co4 C41 C42 121.0(3) . . . . ? C40 Co4 C41 C42 116.90(17) . . . . ? B7 Co4 C41 C42 -151.03(13) . . . . ? C44 Co4 C41 C42 80.35(13) . . . . ? B10 Co4 C41 C42 -102.55(13) . . . . ? B3 Co4 C41 C42 170.52(12) . . . . ? B6 Co4 C41 C42 -62.02(15) . . . . ? C2 Co4 C41 C40 -136.68(18) . . . . ? C42 Co4 C41 C40 -116.90(17) . . . . ? C43 Co4 C41 C40 -79.38(12) . . . . ? C1 Co4 C41 C40 4.1(3) . . . . ? B7 Co4 C41 C40 92.07(12) . . . . ? C44 Co4 C41 C40 -36.54(11) . . . . ? B10 Co4 C41 C40 140.56(12) . . . . ? B3 Co4 C41 C40 53.62(15) . . . . ? B6 Co4 C41 C40 -178.91(11) . . . . ? C40 C41 C42 C43 3.1(2) . . . . ? Co4 C41 C42 C43 -61.00(14) . . . . ? C40 C41 C42 Co4 64.09(14) . . . . ? C41 Co4 C42 C43 118.72(17) . . . . ? C2 Co4 C42 C43 -70.78(14) . . . . ? C1 Co4 C42 C43 -35.9(2) . . . . ? C40 Co4 C42 C43 80.03(13) . . . . ? B7 Co4 C42 C43 155.32(13) . . . . ? C44 Co4 C42 C43 37.41(12) . . . . ? B10 Co4 C42 C43 -161.57(12) . . . . ? B3 Co4 C42 C43 88.4(3) . . . . ? B6 Co4 C42 C43 -111.80(13) . . . . ? C2 Co4 C42 C41 170.50(12) . . . . ? C43 Co4 C42 C41 -118.72(17) . . . . ? C1 Co4 C42 C41 -154.57(14) . . . . ? C40 Co4 C42 C41 -38.69(12) . . . . ? B7 Co4 C42 C41 36.60(17) . . . . ? C44 Co4 C42 C41 -81.31(13) . . . . ? B10 Co4 C42 C41 79.71(13) . . . . ? B3 Co4 C42 C41 -30.3(4) . . . . ? B6 Co4 C42 C41 129.48(13) . . . . ? C41 C42 C43 C44 -3.1(2) . . . . ? Co4 C42 C43 C44 -62.69(14) . . . . ? C41 C42 C43 Co4 59.56(14) . . . . ? C41 Co4 C43 C42 -38.24(12) . . . . ? C2 Co4 C43 C42 119.55(13) . . . . ? C1 Co4 C43 C42 159.26(12) . . . . ? C40 Co4 C43 C42 -82.09(13) . . . . ? B7 Co4 C43 C42 -60.7(3) . . . . ? C44 Co4 C43 C42 -118.55(17) . . . . ? B10 Co4 C43 C42 26.13(18) . . . . ? B3 Co4 C43 C42 -156.94(13) . . . . ? B6 Co4 C43 C42 77.00(14) . . . . ? C41 Co4 C43 C44 80.32(13) . . . . ? C2 Co4 C43 C44 -121.90(13) . . . . ? C42 Co4 C43 C44 118.55(17) . . . . ? C1 Co4 C43 C44 -82.18(13) . . . . ? C40 Co4 C43 C44 36.46(12) . . . . ? B7 Co4 C43 C44 57.9(3) . . . . ? B10 Co4 C43 C44 144.68(14) . . . . ? B3 Co4 C43 C44 -38.38(18) . . . . ? B6 Co4 C43 C44 -164.45(13) . . . . ? C42 C43 C44 C45 -179.1(2) . . . . ? Co4 C43 C44 C45 121.2(2) . . . . ? C42 C43 C44 C40 1.9(2) . . . . ? Co4 C43 C44 C40 -57.80(14) . . . . ? C42 C43 C44 Co4 59.74(14) . . . . ? C48 C40 C44 C45 -0.1(3) . . . . ? C41 C40 C44 C45 -179.16(18) . . . . ? Co4 C40 C44 C45 -122.52(19) . . . . ? C48 C40 C44 C43 179.02(18) . . . . ? C41 C40 C44 C43 0.0(2) . . . . ? Co4 C40 C44 C43 56.61(14) . . . . ? C48 C40 C44 Co4 122.41(19) . . . . ? C41 C40 C44 Co4 -56.65(14) . . . . ? C41 Co4 C44 C45 149.7(2) . . . . ? C2 Co4 C44 C45 -59.3(2) . . . . ? C42 Co4 C44 C45 -165.8(2) . . . . ? C43 Co4 C44 C45 -127.8(2) . . . . ? C1 Co4 C44 C45 -19.4(2) . . . . ? C40 Co4 C44 C45 112.0(2) . . . . ? B7 Co4 C44 C45 76.1(2) . . . . ? B10 Co4 C44 C45 142.6(2) . . . . ? B3 Co4 C44 C45 26.5(2) . . . . ? B6 Co4 C44 C45 -100.9(2) . . . . ? C41 Co4 C44 C43 -82.52(13) . . . . ? C2 Co4 C44 C43 68.48(14) . . . . ? C42 Co4 C44 C43 -37.96(12) . . . . ? C1 Co4 C44 C43 108.36(13) . . . . ? C40 Co4 C44 C43 -120.16(17) . . . . ? B7 Co4 C44 C43 -156.14(13) . . . . ? B10 Co4 C44 C43 -89.6(2) . . . . ? B3 Co4 C44 C43 154.32(13) . . . . ? B6 Co4 C44 C43 26.9(2) . . . . ? C41 Co4 C44 C40 37.63(12) . . . . ? C2 Co4 C44 C40 -171.36(11) . . . . ? C42 Co4 C44 C40 82.19(13) . . . . ? C43 Co4 C44 C40 120.16(17) . . . . ? C1 Co4 C44 C40 -131.49(12) . . . . ? B7 Co4 C44 C40 -35.99(16) . . . . ? B10 Co4 C44 C40 30.6(2) . . . . ? B3 Co4 C44 C40 -85.53(13) . . . . ? B6 Co4 C44 C40 147.01(16) . . . . ? C43 C44 C45 C46 -178.3(2) . . . . ? C40 C44 C45 C46 0.6(3) . . . . ? Co4 C44 C45 C46 -85.1(2) . . . . ? C44 C45 C46 C47 -0.4(3) . . . . ? C45 C46 C47 C48 -0.3(3) . . . . ? C46 C47 C48 C40 0.7(3) . . . . ? C41 C40 C48 C47 178.2(2) . . . . ? C44 C40 C48 C47 -0.5(3) . . . . ? Co4 C40 C48 C47 88.4(2) . . . . ? C2S O1S C1S C5S -37.7(2) . . . . ? C1S O1S C2S C4S 42.2(2) . . . . ? O1S C2S C4S C5S -29.5(2) . . . . ? O1S C1S C5S C4S 18.2(2) . . . . ? C2S C4S C5S C1S 6.8(2) . . . . ? _diffrn_measured_fraction_theta_max 0.996 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 0.331 _refine_diff_density_min -0.382 _refine_diff_density_rms 0.065 #===end data_x82839 _database_code_depnum_ccdc_archive 'CCDC 766304' #TrackingRef 'indenyl2010.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C13 H23 B10 Co' _chemical_formula_sum 'C13 H23 B10 Co' _chemical_formula_weight 346.34 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+1/2, -y+1/2, -z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, y, -z-1/2' '-x-1/2, y-1/2, z' 'x, -y-1/2, z-1/2' _cell_length_a 13.4744(11) _cell_length_b 14.6459(13) _cell_length_c 17.2983(15) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 3413.7(5) _cell_formula_units_Z 8 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 7697 _cell_measurement_theta_min 2.37 _cell_measurement_theta_max 27.15 _exptl_crystal_description block _exptl_crystal_colour red _exptl_crystal_size_max 0.44 _exptl_crystal_size_mid 0.25 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.348 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1424 _exptl_absorpt_coefficient_mu 0.994 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.6690 _exptl_absorpt_correction_T_max 0.8260 _exptl_absorpt_process_details 'SADABS (Bruker, 2009)' _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 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 57987 _diffrn_reflns_av_R_equivalents 0.0795 _diffrn_reflns_av_sigmaI/netI 0.0373 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_theta_min 2.37 _diffrn_reflns_theta_max 27.49 _reflns_number_total 3913 _reflns_number_gt 2981 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker APEX2' _computing_cell_refinement 'Bruker SAINT' _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^)+(0.0338P)^2^+1.4626P] 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 3913 _refine_ls_number_parameters 227 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0526 _refine_ls_R_factor_gt 0.0320 _refine_ls_wR_factor_ref 0.0783 _refine_ls_wR_factor_gt 0.0713 _refine_ls_goodness_of_fit_ref 1.055 _refine_ls_restrained_S_all 1.055 _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 0.413439(18) 0.086178(16) 0.340394(13) 0.01090(8) Uani 1 1 d . . . C1 C 0.41135(14) 0.22403(13) 0.31243(11) 0.0154(4) Uani 1 1 d . . . C2 C 0.47882(14) 0.20698(13) 0.37570(11) 0.0157(4) Uani 1 1 d . . . B3 B 0.29898(16) 0.18222(15) 0.30574(13) 0.0156(5) Uani 1 1 d . . . H3 H 0.2713 0.1792 0.2448 0.019 Uiso 1 1 calc R . . B5 B 0.31621(17) 0.28599(16) 0.36348(13) 0.0182(5) Uani 1 1 d . . . H5 H 0.3113(15) 0.3561(15) 0.3404(11) 0.022 Uiso 1 1 d . . . B6 B 0.45099(17) 0.14758(15) 0.45213(13) 0.0166(5) Uani 1 1 d . . . H6 H 0.5186 0.1232 0.4837 0.020 Uiso 1 1 calc R . . B7 B 0.25750(16) 0.09577(15) 0.37353(12) 0.0150(4) Uani 1 1 d . . . H7 H 0.2106 0.0377 0.3526 0.018 Uiso 1 1 calc R . . B8 B 0.21394(16) 0.21059(16) 0.37814(13) 0.0177(5) Uani 1 1 d . . . H8 H 0.1369 0.2300 0.3603 0.031(6) Uiso 1 1 calc R . . B9 B 0.40573(17) 0.26534(15) 0.44981(13) 0.0177(5) Uani 1 1 d . . . H9 H 0.4460 0.3272 0.4714 0.021 Uiso 1 1 calc R . . B10 B 0.33909(17) 0.07716(15) 0.45225(12) 0.0163(5) Uani 1 1 d . . . H10 H 0.3418 0.0076 0.4791 0.028(6) Uiso 1 1 calc R . . B11 B 0.27626(16) 0.26305(16) 0.45728(13) 0.0177(5) Uani 1 1 d . . . H11 H 0.2408 0.3208 0.4895 0.019(5) Uiso 1 1 calc R . . B12 B 0.34717(17) 0.17913(16) 0.50749(13) 0.0188(5) Uani 1 1 d . . . H12 H 0.3546 0.1782 0.5720 0.031(6) Uiso 1 1 calc R . . B13 B 0.23318(17) 0.14788(15) 0.46404(13) 0.0183(5) Uani 1 1 d . . . H13 H 0.1685 0.1272 0.5007 0.025(6) Uiso 1 1 calc R . . C11 C 0.45014(16) 0.27087(15) 0.24087(12) 0.0247(5) Uani 1 1 d . . . H11A H 0.4735 0.3322 0.2543 0.037 Uiso 1 1 calc R . . H11B H 0.3969 0.2755 0.2025 0.037 Uiso 1 1 calc R . . H11C H 0.5052 0.2353 0.2193 0.037 Uiso 1 1 calc R . . C21 C 0.58591(15) 0.23691(15) 0.36819(13) 0.0254(5) Uani 1 1 d . . . H21A H 0.6122 0.2170 0.3181 0.038 Uiso 1 1 calc R . . H21B H 0.6252 0.2096 0.4099 0.038 Uiso 1 1 calc R . . H21C H 0.5897 0.3036 0.3717 0.038 Uiso 1 1 calc R . . C40 C 0.38570(14) -0.02344(13) 0.26054(11) 0.0152(4) Uani 1 1 d . . . C41 C 0.41061(15) -0.05262(13) 0.33765(11) 0.0165(4) Uani 1 1 d . . . H41 H 0.3693 -0.0929 0.3714 0.020 Uiso 1 1 calc R . . C42 C 0.50822(15) -0.02094(13) 0.35453(11) 0.0176(4) Uani 1 1 d . . . H42 H 0.5470 -0.0350 0.4024 0.021 Uiso 1 1 calc R . . C43 C 0.54197(14) 0.03203(13) 0.29122(11) 0.0170(4) Uani 1 1 d . . . H43 H 0.6076 0.0636 0.2878 0.020 Uiso 1 1 calc R . . C44 C 0.46826(14) 0.02931(13) 0.23146(11) 0.0153(4) Uani 1 1 d . . . C45 C 0.46498(15) 0.06544(14) 0.15489(11) 0.0190(4) Uani 1 1 d . . . H45 H 0.5186 0.1004 0.1350 0.023 Uiso 1 1 calc R . . C46 C 0.38312(16) 0.04851(15) 0.11123(11) 0.0215(5) Uani 1 1 d . . . H46 H 0.3802 0.0719 0.0601 0.026 Uiso 1 1 calc R . . C47 C 0.30139(15) -0.00351(15) 0.14012(11) 0.0213(5) Uani 1 1 d . . . H47 H 0.2457 -0.0137 0.1076 0.026 Uiso 1 1 calc R . . C48 C 0.30111(14) -0.03879(14) 0.21263(11) 0.0170(4) Uani 1 1 d . . . H48 H 0.2460 -0.0729 0.2310 0.020 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 0.01142(13) 0.01138(13) 0.00992(13) 0.00002(10) -0.00034(10) 0.00096(10) C1 0.0186(9) 0.0128(9) 0.0147(9) 0.0000(7) 0.0026(8) 0.0003(8) C2 0.0162(10) 0.0138(10) 0.0170(10) -0.0036(8) 0.0001(8) -0.0008(8) B3 0.0169(11) 0.0148(11) 0.0152(11) 0.0008(9) -0.0046(9) 0.0018(9) B5 0.0198(12) 0.0158(12) 0.0191(11) 0.0016(9) -0.0006(9) 0.0027(9) B6 0.0192(11) 0.0167(12) 0.0140(11) -0.0038(9) -0.0034(9) 0.0030(9) B7 0.0132(10) 0.0158(11) 0.0160(10) -0.0002(9) 0.0016(9) -0.0012(9) B8 0.0128(11) 0.0176(12) 0.0226(12) -0.0019(10) -0.0010(9) 0.0032(9) B9 0.0204(11) 0.0159(11) 0.0169(11) -0.0046(9) -0.0013(9) 0.0022(9) B10 0.0193(11) 0.0166(12) 0.0128(10) 0.0026(9) 0.0043(9) 0.0003(9) B11 0.0171(11) 0.0164(12) 0.0197(12) -0.0021(9) 0.0004(9) 0.0019(9) B12 0.0246(12) 0.0191(12) 0.0128(11) -0.0025(9) 0.0001(9) 0.0025(10) B13 0.0180(12) 0.0185(12) 0.0183(11) -0.0002(9) 0.0052(9) 0.0015(9) C11 0.0322(12) 0.0209(11) 0.0209(11) 0.0059(9) 0.0057(9) -0.0035(9) C21 0.0178(10) 0.0274(12) 0.0310(12) -0.0038(10) 0.0009(9) -0.0068(9) C40 0.0181(10) 0.0129(10) 0.0147(10) -0.0041(8) 0.0019(8) 0.0017(8) C41 0.0228(10) 0.0104(9) 0.0163(9) -0.0011(8) 0.0007(9) 0.0026(8) C42 0.0203(10) 0.0152(10) 0.0172(10) -0.0025(8) -0.0037(8) 0.0092(8) C43 0.0138(10) 0.0184(11) 0.0188(10) -0.0055(8) 0.0008(8) 0.0024(8) C44 0.0146(10) 0.0156(10) 0.0158(10) -0.0041(8) 0.0028(8) 0.0030(8) C45 0.0185(10) 0.0231(11) 0.0155(10) -0.0012(8) 0.0057(8) -0.0027(8) C46 0.0300(12) 0.0246(11) 0.0099(9) 0.0017(8) 0.0007(9) 0.0001(9) C47 0.0195(11) 0.0277(12) 0.0167(10) -0.0057(9) -0.0037(8) -0.0003(9) C48 0.0149(10) 0.0175(11) 0.0187(10) -0.0057(8) 0.0021(8) -0.0017(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 C41 2.034(2) . ? Co4 C42 2.0377(19) . ? Co4 C2 2.0686(19) . ? Co4 C1 2.0762(19) . ? Co4 C43 2.0861(19) . ? Co4 C40 2.1508(19) . ? Co4 B3 2.172(2) . ? Co4 B7 2.183(2) . ? Co4 B10 2.183(2) . ? Co4 C44 2.1887(18) . ? Co4 B6 2.191(2) . ? C1 C2 1.445(3) . ? C1 C11 1.509(3) . ? C1 B3 1.637(3) . ? C1 B5 1.802(3) . ? C2 C21 1.514(3) . ? C2 B6 1.626(3) . ? C2 B9 1.829(3) . ? B3 B8 1.748(3) . ? B3 B7 1.814(3) . ? B3 B5 1.833(3) . ? B3 H3 1.1200 . ? B5 B11 1.742(3) . ? B5 B8 1.784(3) . ? B5 B9 1.943(3) . ? B5 H5 1.10(2) . ? B6 B12 1.757(3) . ? B6 B10 1.827(3) . ? B6 B9 1.830(3) . ? B6 H6 1.1200 . ? B7 B10 1.771(3) . ? B7 B13 1.772(3) . ? B7 B8 1.783(3) . ? B7 H7 1.1200 . ? B8 B13 1.766(3) . ? B8 B11 1.780(3) . ? B8 H8 1.1200 . ? B9 B11 1.750(3) . ? B9 B12 1.792(3) . ? B9 H9 1.1200 . ? B10 B13 1.775(3) . ? B10 B12 1.776(3) . ? B10 H10 1.1200 . ? B11 B12 1.783(3) . ? B11 B13 1.788(3) . ? B11 H11 1.1200 . ? B12 B13 1.770(3) . ? B12 H12 1.1200 . ? B13 H13 1.1200 . ? 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 C48 1.427(3) . ? C40 C41 1.440(3) . ? C40 C44 1.445(3) . ? C41 C42 1.425(3) . ? C41 H41 1.0000 . ? C42 C43 1.417(3) . ? C42 H42 1.0000 . ? C43 C44 1.434(3) . ? C43 H43 1.0000 . ? C44 C45 1.427(3) . ? C45 C46 1.360(3) . ? C45 H45 0.9500 . ? C46 C47 1.429(3) . ? C46 H46 0.9500 . ? C47 C48 1.357(3) . ? C47 H47 0.9500 . ? C48 H48 0.9500 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C41 Co4 C42 40.97(8) . . ? C41 Co4 C2 150.43(8) . . ? C42 Co4 C2 110.86(8) . . ? C41 Co4 C1 165.08(8) . . ? C42 Co4 C1 141.73(8) . . ? C2 Co4 C1 40.79(8) . . ? C41 Co4 C43 68.04(8) . . ? C42 Co4 C43 40.17(8) . . ? C2 Co4 C43 95.27(8) . . ? C1 Co4 C43 106.61(8) . . ? C41 Co4 C40 40.15(7) . . ? C42 Co4 C40 67.12(7) . . ? C2 Co4 C40 154.43(7) . . ? C1 Co4 C40 125.02(7) . . ? C43 Co4 C40 66.34(7) . . ? C41 Co4 B3 128.88(8) . . ? C42 Co4 B3 167.65(8) . . ? C2 Co4 B3 80.21(8) . . ? C1 Co4 B3 45.27(8) . . ? C43 Co4 B3 136.33(8) . . ? C40 Co4 B3 100.53(8) . . ? C41 Co4 B7 93.00(8) . . ? C42 Co4 B7 128.42(8) . . ? C2 Co4 B7 106.11(8) . . ? C1 Co4 B7 89.17(8) . . ? C43 Co4 B7 158.56(8) . . ? C40 Co4 B7 92.83(8) . . ? B3 Co4 B7 49.24(8) . . ? C41 Co4 B10 87.22(8) . . ? C42 Co4 B10 97.74(8) . . ? C2 Co4 B10 89.17(8) . . ? C1 Co4 B10 105.02(8) . . ? C43 Co4 B10 136.01(8) . . ? C40 Co4 B10 116.39(8) . . ? B3 Co4 B10 87.59(8) . . ? B7 Co4 B10 47.88(8) . . ? C41 Co4 C44 66.79(7) . . ? C42 Co4 C44 66.34(7) . . ? C2 Co4 C44 115.84(7) . . ? C1 Co4 C44 100.02(7) . . ? C43 Co4 C44 39.11(7) . . ? C40 Co4 C44 38.88(7) . . ? B3 Co4 C44 104.39(8) . . ? B7 Co4 C44 125.14(8) . . ? B10 Co4 C44 153.51(8) . . ? C41 Co4 B6 115.80(8) . . ? C42 Co4 B6 93.75(8) . . ? C2 Co4 B6 44.78(8) . . ? C1 Co4 B6 79.02(8) . . ? C43 Co4 B6 108.91(8) . . ? C40 Co4 B6 155.94(8) . . ? B3 Co4 B6 98.14(8) . . ? B7 Co4 B6 87.95(8) . . ? B10 Co4 B6 49.37(8) . . ? C44 Co4 B6 146.91(8) . . ? C2 C1 C11 118.83(17) . . ? C2 C1 B3 124.81(17) . . ? C11 C1 B3 115.62(17) . . ? C2 C1 B5 99.41(15) . . ? C11 C1 B5 114.81(16) . . ? B3 C1 B5 64.22(13) . . ? C2 C1 Co4 69.32(11) . . ? C11 C1 Co4 128.95(14) . . ? B3 C1 Co4 70.45(10) . . ? B5 C1 Co4 112.65(12) . . ? C1 C2 C21 119.00(17) . . ? C1 C2 B6 124.27(17) . . ? C21 C2 B6 116.39(17) . . ? C1 C2 B9 96.40(15) . . ? C21 C2 B9 115.99(16) . . ? B6 C2 B9 63.63(13) . . ? C1 C2 Co4 69.89(11) . . ? C21 C2 Co4 128.93(14) . . ? B6 C2 Co4 71.60(10) . . ? B9 C2 Co4 112.17(12) . . ? C1 B3 B8 117.82(16) . . ? C1 B3 B7 120.02(16) . . ? B8 B3 B7 60.05(13) . . ? C1 B3 B5 62.25(12) . . ? B8 B3 B5 59.70(13) . . ? B7 B3 B5 105.39(15) . . ? C1 B3 Co4 64.28(10) . . ? B8 B3 Co4 114.95(13) . . ? B7 B3 Co4 65.69(10) . . ? B5 B3 Co4 107.25(12) . . ? C1 B3 H3 112.9 . . ? B8 B3 H3 117.8 . . ? B7 B3 H3 118.6 . . ? B5 B3 H3 126.0 . . ? Co4 B3 H3 118.1 . . ? B11 B5 B8 60.63(13) . . ? B11 B5 C1 125.39(16) . . ? B8 B5 C1 107.91(16) . . ? B11 B5 B3 107.96(16) . . ? B8 B5 B3 57.76(12) . . ? C1 B5 B3 53.53(11) . . ? B11 B5 B9 56.37(12) . . ? B8 B5 B9 105.90(15) . . ? C1 B5 B9 81.76(13) . . ? B3 B5 B9 111.61(15) . . ? B11 B5 H5 119.8(10) . . ? B8 B5 H5 125.5(11) . . ? C1 B5 H5 109.5(11) . . ? B3 B5 H5 124.5(10) . . ? B9 B5 H5 117.4(11) . . ? C2 B6 B12 119.08(17) . . ? C2 B6 B10 119.56(16) . . ? B12 B6 B10 59.39(13) . . ? C2 B6 B9 63.57(13) . . ? B12 B6 B9 59.92(13) . . ? B10 B6 B9 104.90(15) . . ? C2 B6 Co4 63.62(10) . . ? B12 B6 Co4 113.89(13) . . ? B10 B6 Co4 65.08(9) . . ? B9 B6 Co4 106.89(12) . . ? C2 B6 H6 112.2 . . ? B12 B6 H6 117.8 . . ? B10 B6 H6 119.4 . . ? B9 B6 H6 125.6 . . ? Co4 B6 H6 119.1 . . ? B10 B7 B13 60.12(12) . . ? B10 B7 B8 108.36(15) . . ? B13 B7 B8 59.57(12) . . ? B10 B7 B3 114.40(16) . . ? B13 B7 B3 109.12(15) . . ? B8 B7 B3 58.13(12) . . ? B10 B7 Co4 66.07(10) . . ? B13 B7 Co4 115.96(14) . . ? B8 B7 Co4 112.91(13) . . ? B3 B7 Co4 65.07(10) . . ? B10 B7 H7 118.8 . . ? B13 B7 H7 120.5 . . ? B8 B7 H7 123.0 . . ? B3 B7 H7 119.7 . . ? Co4 B7 H7 114.2 . . ? B3 B8 B13 112.52(16) . . ? B3 B8 B11 110.15(16) . . ? B13 B8 B11 60.54(13) . . ? B3 B8 B7 61.82(12) . . ? B13 B8 B7 59.92(12) . . ? B11 B8 B7 106.63(15) . . ? B3 B8 B5 62.54(13) . . ? B13 B8 B5 109.16(16) . . ? B11 B8 B5 58.52(13) . . ? B7 B8 B5 108.86(15) . . ? B3 B8 H8 118.1 . . ? B13 B8 H8 120.0 . . ? B11 B8 H8 122.7 . . ? B7 B8 H8 122.2 . . ? B5 B8 H8 121.3 . . ? B11 B9 B12 60.42(13) . . ? B11 B9 C2 125.44(16) . . ? B12 B9 C2 107.35(15) . . ? B11 B9 B6 108.22(16) . . ? B12 B9 B6 58.03(12) . . ? C2 B9 B6 52.80(11) . . ? B11 B9 B5 56.00(12) . . ? B12 B9 B5 105.32(15) . . ? C2 B9 B5 82.43(13) . . ? B6 B9 B5 111.74(15) . . ? B11 B9 H9 118.3 . . ? B12 B9 H9 126.7 . . ? C2 B9 H9 110.5 . . ? B6 B9 H9 126.4 . . ? B5 B9 H9 115.6 . . ? B7 B10 B13 59.97(12) . . ? B7 B10 B12 108.80(16) . . ? B13 B10 B12 59.80(13) . . ? B7 B10 B6 115.12(15) . . ? B13 B10 B6 109.53(16) . . ? B12 B10 B6 58.35(12) . . ? B7 B10 Co4 66.05(10) . . ? B13 B10 Co4 115.81(13) . . ? B12 B10 Co4 113.44(13) . . ? B6 B10 Co4 65.55(9) . . ? B7 B10 H10 118.6 . . ? B13 B10 H10 120.6 . . ? B12 B10 H10 122.7 . . ? B6 B10 H10 119.1 . . ? Co4 B10 H10 114.0 . . ? B5 B11 B9 67.63(13) . . ? B5 B11 B8 60.84(13) . . ? B9 B11 B8 114.95(16) . . ? B5 B11 B12 114.91(16) . . ? B9 B11 B12 60.97(13) . . ? B8 B11 B12 109.27(16) . . ? B5 B11 B13 110.07(16) . . ? B9 B11 B13 110.29(16) . . ? B8 B11 B13 59.33(13) . . ? B12 B11 B13 59.45(13) . . ? B5 B11 H11 116.7 . . ? B9 B11 H11 116.6 . . ? B8 B11 H11 120.5 . . ? B12 B11 H11 120.4 . . ? B13 B11 H11 122.8 . . ? B6 B12 B13 113.03(16) . . ? B6 B12 B10 62.26(13) . . ? B13 B12 B10 60.07(13) . . ? B6 B12 B11 110.02(16) . . ? B13 B12 B11 60.42(13) . . ? B10 B12 B11 106.54(16) . . ? B6 B12 B9 62.05(13) . . ? B13 B12 B9 109.13(16) . . ? B10 B12 B9 108.65(15) . . ? B11 B12 B9 58.60(12) . . ? B6 B12 H12 117.9 . . ? B13 B12 H12 119.8 . . ? B10 B12 H12 122.1 . . ? B11 B12 H12 122.8 . . ? B9 B12 H12 121.6 . . ? B8 B13 B12 110.49(16) . . ? B8 B13 B7 60.52(13) . . ? B12 B13 B7 109.03(16) . . ? B8 B13 B10 108.96(15) . . ? B12 B13 B10 60.14(13) . . ? B7 B13 B10 59.91(12) . . ? B8 B13 B11 60.12(13) . . ? B12 B13 B11 60.13(13) . . ? B7 B13 B11 106.77(16) . . ? B10 B13 B11 106.38(16) . . ? B8 B13 H13 120.2 . . ? B12 B13 H13 120.3 . . ? B7 B13 H13 121.8 . . ? B10 B13 H13 122.2 . . ? B11 B13 H13 123.1 . . ? 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 . . ? C48 C40 C41 132.63(18) . . ? C48 C40 C44 119.80(17) . . ? C41 C40 C44 107.55(17) . . ? C48 C40 Co4 129.01(14) . . ? C41 C40 Co4 65.55(10) . . ? C44 C40 Co4 71.98(11) . . ? C42 C41 C40 107.95(17) . . ? C42 C41 Co4 69.66(11) . . ? C40 C41 Co4 74.30(11) . . ? C42 C41 H41 125.9 . . ? C40 C41 H41 125.9 . . ? Co4 C41 H41 125.9 . . ? C43 C42 C41 108.43(17) . . ? C43 C42 Co4 71.75(11) . . ? C41 C42 Co4 69.36(11) . . ? C43 C42 H42 125.8 . . ? C41 C42 H42 125.8 . . ? Co4 C42 H42 125.8 . . ? C42 C43 C44 108.64(17) . . ? C42 C43 Co4 68.08(11) . . ? C44 C43 Co4 74.31(11) . . ? C42 C43 H43 125.7 . . ? C44 C43 H43 125.7 . . ? Co4 C43 H43 125.7 . . ? C45 C44 C43 132.86(18) . . ? C45 C44 C40 119.84(17) . . ? C43 C44 C40 107.28(17) . . ? C45 C44 Co4 130.36(14) . . ? C43 C44 Co4 66.58(10) . . ? C40 C44 Co4 69.14(10) . . ? C46 C45 C44 118.23(18) . . ? C46 C45 H45 120.9 . . ? C44 C45 H45 120.9 . . ? C45 C46 C47 121.88(19) . . ? C45 C46 H46 119.1 . . ? C47 C46 H46 119.1 . . ? C48 C47 C46 121.90(19) . . ? C48 C47 H47 119.0 . . ? C46 C47 H47 119.0 . . ? C47 C48 C40 118.34(19) . . ? C47 C48 H48 120.8 . . ? C40 C48 H48 120.8 . . ? 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 C1 C2 -145.2(3) . . . . ? C42 Co4 C1 C2 -53.93(16) . . . . ? C43 Co4 C1 C2 -78.52(12) . . . . ? C40 Co4 C1 C2 -150.92(11) . . . . ? B3 Co4 C1 C2 141.41(16) . . . . ? B7 Co4 C1 C2 116.20(12) . . . . ? B10 Co4 C1 C2 70.50(12) . . . . ? C44 Co4 C1 C2 -118.21(11) . . . . ? B6 Co4 C1 C2 28.13(11) . . . . ? C41 Co4 C1 C11 -34.3(4) . . . . ? C42 Co4 C1 C11 57.0(2) . . . . ? C2 Co4 C1 C11 111.0(2) . . . . ? C43 Co4 C1 C11 32.4(2) . . . . ? C40 Co4 C1 C11 -40.0(2) . . . . ? B3 Co4 C1 C11 -107.6(2) . . . . ? B7 Co4 C1 C11 -132.85(19) . . . . ? B10 Co4 C1 C11 -178.55(18) . . . . ? C44 Co4 C1 C11 -7.26(19) . . . . ? B6 Co4 C1 C11 139.08(19) . . . . ? C41 Co4 C1 B3 73.4(3) . . . . ? C42 Co4 C1 B3 164.67(12) . . . . ? C2 Co4 C1 B3 -141.41(16) . . . . ? C43 Co4 C1 B3 140.07(11) . . . . ? C40 Co4 C1 B3 67.67(13) . . . . ? B7 Co4 C1 B3 -25.21(11) . . . . ? B10 Co4 C1 B3 -70.91(12) . . . . ? C44 Co4 C1 B3 100.38(11) . . . . ? B6 Co4 C1 B3 -113.28(12) . . . . ? C41 Co4 C1 B5 123.0(3) . . . . ? C42 Co4 C1 B5 -145.75(13) . . . . ? C2 Co4 C1 B5 -91.82(16) . . . . ? C43 Co4 C1 B5 -170.35(12) . . . . ? C40 Co4 C1 B5 117.25(13) . . . . ? B3 Co4 C1 B5 49.58(13) . . . . ? B7 Co4 C1 B5 24.37(13) . . . . ? B10 Co4 C1 B5 -21.33(14) . . . . ? C44 Co4 C1 B5 149.96(12) . . . . ? B6 Co4 C1 B5 -63.70(13) . . . . ? C11 C1 C2 C21 0.2(3) . . . . ? B3 C1 C2 C21 169.93(18) . . . . ? B5 C1 C2 C21 -125.02(18) . . . . ? Co4 C1 C2 C21 124.20(18) . . . . ? C11 C1 C2 B6 -172.98(18) . . . . ? B3 C1 C2 B6 -3.3(3) . . . . ? B5 C1 C2 B6 61.8(2) . . . . ? Co4 C1 C2 B6 -48.98(17) . . . . ? C11 C1 C2 B9 124.69(18) . . . . ? B3 C1 C2 B9 -65.6(2) . . . . ? B5 C1 C2 B9 -0.53(16) . . . . ? Co4 C1 C2 B9 -111.30(12) . . . . ? C11 C1 C2 Co4 -124.00(17) . . . . ? B3 C1 C2 Co4 45.72(17) . . . . ? B5 C1 C2 Co4 110.78(12) . . . . ? C41 Co4 C2 C1 162.68(15) . . . . ? C42 Co4 C2 C1 147.61(11) . . . . ? C43 Co4 C2 C1 109.42(12) . . . . ? C40 Co4 C2 C1 67.2(2) . . . . ? B3 Co4 C2 C1 -26.73(11) . . . . ? B7 Co4 C2 C1 -69.04(12) . . . . ? B10 Co4 C2 C1 -114.42(12) . . . . ? C44 Co4 C2 C1 74.61(12) . . . . ? B6 Co4 C2 C1 -138.93(16) . . . . ? C41 Co4 C2 C21 51.1(3) . . . . ? C42 Co4 C2 C21 36.0(2) . . . . ? C1 Co4 C2 C21 -111.6(2) . . . . ? C43 Co4 C2 C21 -2.17(19) . . . . ? C40 Co4 C2 C21 -44.3(3) . . . . ? B3 Co4 C2 C21 -138.32(19) . . . . ? B7 Co4 C2 C21 179.37(18) . . . . ? B10 Co4 C2 C21 133.99(19) . . . . ? C44 Co4 C2 C21 -37.0(2) . . . . ? B6 Co4 C2 C21 109.5(2) . . . . ? C41 Co4 C2 B6 -58.39(19) . . . . ? C42 Co4 C2 B6 -73.47(12) . . . . ? C1 Co4 C2 B6 138.93(16) . . . . ? C43 Co4 C2 B6 -111.65(11) . . . . ? C40 Co4 C2 B6 -153.83(16) . . . . ? B3 Co4 C2 B6 112.20(12) . . . . ? B7 Co4 C2 B6 69.88(12) . . . . ? B10 Co4 C2 B6 24.50(12) . . . . ? C44 Co4 C2 B6 -146.46(11) . . . . ? C41 Co4 C2 B9 -108.53(17) . . . . ? C42 Co4 C2 B9 -123.60(12) . . . . ? C1 Co4 C2 B9 88.79(15) . . . . ? C43 Co4 C2 B9 -161.79(13) . . . . ? C40 Co4 C2 B9 156.03(15) . . . . ? B3 Co4 C2 B9 62.06(13) . . . . ? B7 Co4 C2 B9 19.75(14) . . . . ? B10 Co4 C2 B9 -25.63(13) . . . . ? C44 Co4 C2 B9 163.40(11) . . . . ? B6 Co4 C2 B9 -50.14(13) . . . . ? C2 C1 B3 B8 60.7(3) . . . . ? C11 C1 B3 B8 -129.31(19) . . . . ? B5 C1 B3 B8 -22.74(16) . . . . ? Co4 C1 B3 B8 105.98(16) . . . . ? C2 C1 B3 B7 -9.0(3) . . . . ? C11 C1 B3 B7 161.00(17) . . . . ? B5 C1 B3 B7 -92.43(18) . . . . ? Co4 C1 B3 B7 36.28(15) . . . . ? C2 C1 B3 B5 83.4(2) . . . . ? C11 C1 B3 B5 -106.57(18) . . . . ? Co4 C1 B3 B5 128.72(12) . . . . ? C2 C1 B3 Co4 -45.30(17) . . . . ? C11 C1 B3 Co4 124.72(16) . . . . ? B5 C1 B3 Co4 -128.72(12) . . . . ? C41 Co4 B3 C1 -161.52(11) . . . . ? C42 Co4 B3 C1 -130.0(4) . . . . ? C2 Co4 B3 C1 24.43(10) . . . . ? C43 Co4 B3 C1 -62.96(15) . . . . ? C40 Co4 B3 C1 -129.60(10) . . . . ? B7 Co4 B3 C1 145.79(15) . . . . ? B10 Co4 B3 C1 114.00(11) . . . . ? C44 Co4 B3 C1 -89.93(11) . . . . ? B6 Co4 B3 C1 65.64(11) . . . . ? C41 Co4 B3 B8 88.16(16) . . . . ? C42 Co4 B3 B8 119.7(4) . . . . ? C2 Co4 B3 B8 -85.89(15) . . . . ? C1 Co4 B3 B8 -110.32(18) . . . . ? C43 Co4 B3 B8 -173.28(12) . . . . ? C40 Co4 B3 B8 120.08(14) . . . . ? B7 Co4 B3 B8 35.47(14) . . . . ? B10 Co4 B3 B8 3.68(15) . . . . ? C44 Co4 B3 B8 159.75(13) . . . . ? B6 Co4 B3 B8 -44.68(15) . . . . ? C41 Co4 B3 B7 52.69(14) . . . . ? C42 Co4 B3 B7 84.2(4) . . . . ? C2 Co4 B3 B7 -121.36(11) . . . . ? C1 Co4 B3 B7 -145.79(15) . . . . ? C43 Co4 B3 B7 151.25(12) . . . . ? C40 Co4 B3 B7 84.61(11) . . . . ? B10 Co4 B3 B7 -31.79(11) . . . . ? C44 Co4 B3 B7 124.28(10) . . . . ? B6 Co4 B3 B7 -80.15(11) . . . . ? C41 Co4 B3 B5 152.18(12) . . . . ? C42 Co4 B3 B5 -176.3(3) . . . . ? C2 Co4 B3 B5 -21.88(13) . . . . ? C1 Co4 B3 B5 -46.31(13) . . . . ? C43 Co4 B3 B5 -109.26(15) . . . . ? C40 Co4 B3 B5 -175.91(12) . . . . ? B7 Co4 B3 B5 99.48(16) . . . . ? B10 Co4 B3 B5 67.70(13) . . . . ? C44 Co4 B3 B5 -136.23(12) . . . . ? B6 Co4 B3 B5 19.33(14) . . . . ? C2 C1 B5 B11 -37.4(2) . . . . ? C11 C1 B5 B11 -165.33(19) . . . . ? B3 C1 B5 B11 86.9(2) . . . . ? Co4 C1 B5 B11 34.0(2) . . . . ? C2 C1 B5 B8 -103.63(17) . . . . ? C11 C1 B5 B8 128.41(18) . . . . ? B3 C1 B5 B8 20.61(15) . . . . ? Co4 C1 B5 B8 -32.21(18) . . . . ? C2 C1 B5 B3 -124.24(17) . . . . ? C11 C1 B5 B3 107.81(19) . . . . ? Co4 C1 B5 B3 -52.82(12) . . . . ? C2 C1 B5 B9 0.50(15) . . . . ? C11 C1 B5 B9 -127.46(17) . . . . ? B3 C1 B5 B9 124.73(15) . . . . ? Co4 C1 B5 B9 71.91(13) . . . . ? C1 B3 B5 B11 -121.16(17) . . . . ? B8 B3 B5 B11 35.51(15) . . . . ? B7 B3 B5 B11 -5.0(2) . . . . ? Co4 B3 B5 B11 -73.77(16) . . . . ? C1 B3 B5 B8 -156.68(17) . . . . ? B7 B3 B5 B8 -40.48(14) . . . . ? Co4 B3 B5 B8 -109.28(14) . . . . ? B8 B3 B5 C1 156.68(17) . . . . ? B7 B3 B5 C1 116.20(16) . . . . ? Co4 B3 B5 C1 47.40(11) . . . . ? C1 B3 B5 B9 -61.02(15) . . . . ? B8 B3 B5 B9 95.65(17) . . . . ? B7 B3 B5 B9 55.18(19) . . . . ? Co4 B3 B5 B9 -13.62(18) . . . . ? C1 C2 B6 B12 -55.7(3) . . . . ? C21 C2 B6 B12 130.99(19) . . . . ? B9 C2 B6 B12 23.53(16) . . . . ? Co4 C2 B6 B12 -103.97(17) . . . . ? C1 C2 B6 B10 13.6(3) . . . . ? C21 C2 B6 B10 -159.77(17) . . . . ? B9 C2 B6 B10 92.77(18) . . . . ? Co4 C2 B6 B10 -34.73(15) . . . . ? C1 C2 B6 B9 -79.20(19) . . . . ? C21 C2 B6 B9 107.46(19) . . . . ? Co4 C2 B6 B9 -127.50(12) . . . . ? C1 C2 B6 Co4 48.30(16) . . . . ? C21 C2 B6 Co4 -125.04(17) . . . . ? B9 C2 B6 Co4 127.50(12) . . . . ? C41 Co4 B6 C2 152.17(11) . . . . ? C42 Co4 B6 C2 116.14(11) . . . . ? C1 Co4 B6 C2 -25.93(11) . . . . ? C43 Co4 B6 C2 78.04(12) . . . . ? C40 Co4 B6 C2 152.17(17) . . . . ? B3 Co4 B6 C2 -67.17(12) . . . . ? B7 Co4 B6 C2 -115.48(11) . . . . ? B10 Co4 B6 C2 -146.88(15) . . . . ? C44 Co4 B6 C2 65.62(18) . . . . ? C41 Co4 B6 B12 -95.89(15) . . . . ? C42 Co4 B6 B12 -131.92(15) . . . . ? C2 Co4 B6 B12 111.94(18) . . . . ? C1 Co4 B6 B12 86.01(15) . . . . ? C43 Co4 B6 B12 -170.02(13) . . . . ? C40 Co4 B6 B12 -95.9(2) . . . . ? B3 Co4 B6 B12 44.77(15) . . . . ? B7 Co4 B6 B12 -3.54(14) . . . . ? B10 Co4 B6 B12 -34.94(14) . . . . ? C44 Co4 B6 B12 177.56(13) . . . . ? C41 Co4 B6 B10 -60.95(12) . . . . ? C42 Co4 B6 B10 -96.98(11) . . . . ? C2 Co4 B6 B10 146.88(15) . . . . ? C1 Co4 B6 B10 120.95(11) . . . . ? C43 Co4 B6 B10 -135.08(11) . . . . ? C40 Co4 B6 B10 -61.0(2) . . . . ? B3 Co4 B6 B10 79.70(11) . . . . ? B7 Co4 B6 B10 31.40(11) . . . . ? C44 Co4 B6 B10 -147.51(14) . . . . ? C41 Co4 B6 B9 -159.89(12) . . . . ? C42 Co4 B6 B9 164.08(13) . . . . ? C2 Co4 B6 B9 47.94(13) . . . . ? C1 Co4 B6 B9 22.02(12) . . . . ? C43 Co4 B6 B9 125.98(13) . . . . ? C40 Co4 B6 B9 -159.89(16) . . . . ? B3 Co4 B6 B9 -19.23(14) . . . . ? B7 Co4 B6 B9 -67.54(13) . . . . ? B10 Co4 B6 B9 -98.93(16) . . . . ? C44 Co4 B6 B9 113.56(16) . . . . ? C1 B3 B7 B10 9.6(2) . . . . ? B8 B3 B7 B10 -97.20(17) . . . . ? B5 B3 B7 B10 -56.89(19) . . . . ? Co4 B3 B7 B10 45.42(13) . . . . ? C1 B3 B7 B13 74.7(2) . . . . ? B8 B3 B7 B13 -32.14(15) . . . . ? B5 B3 B7 B13 8.2(2) . . . . ? Co4 B3 B7 B13 110.47(15) . . . . ? C1 B3 B7 B8 106.81(19) . . . . ? B5 B3 B7 B8 40.31(14) . . . . ? Co4 B3 B7 B8 142.61(13) . . . . ? C1 B3 B7 Co4 -35.80(15) . . . . ? B8 B3 B7 Co4 -142.61(13) . . . . ? B5 B3 B7 Co4 -102.31(13) . . . . ? C41 Co4 B7 B10 83.52(11) . . . . ? C42 Co4 B7 B10 60.95(14) . . . . ? C2 Co4 B7 B10 -73.65(11) . . . . ? C1 Co4 B7 B10 -111.25(11) . . . . ? C43 Co4 B7 B10 110.5(2) . . . . ? C40 Co4 B7 B10 123.72(11) . . . . ? B3 Co4 B7 B10 -134.80(15) . . . . ? C44 Co4 B7 B10 147.06(11) . . . . ? B6 Co4 B7 B10 -32.21(11) . . . . ? C41 Co4 B7 B13 118.22(14) . . . . ? C42 Co4 B7 B13 95.65(16) . . . . ? C2 Co4 B7 B13 -38.95(16) . . . . ? C1 Co4 B7 B13 -76.55(14) . . . . ? C43 Co4 B7 B13 145.23(19) . . . . ? C40 Co4 B7 B13 158.42(14) . . . . ? B3 Co4 B7 B13 -100.10(17) . . . . ? B10 Co4 B7 B13 34.70(13) . . . . ? C44 Co4 B7 B13 -178.24(12) . . . . ? B6 Co4 B7 B13 2.49(14) . . . . ? C41 Co4 B7 B8 -175.72(14) . . . . ? C42 Co4 B7 B8 161.71(12) . . . . ? C2 Co4 B7 B8 27.10(15) . . . . ? C1 Co4 B7 B8 -10.50(14) . . . . ? C43 Co4 B7 B8 -148.71(19) . . . . ? C40 Co4 B7 B8 -135.52(14) . . . . ? B3 Co4 B7 B8 -34.04(13) . . . . ? B10 Co4 B7 B8 100.76(17) . . . . ? C44 Co4 B7 B8 -112.19(14) . . . . ? B6 Co4 B7 B8 68.55(14) . . . . ? C41 Co4 B7 B3 -141.68(11) . . . . ? C42 Co4 B7 B3 -164.25(10) . . . . ? C2 Co4 B7 B3 61.15(11) . . . . ? C1 Co4 B7 B3 23.55(11) . . . . ? C43 Co4 B7 B3 -114.7(2) . . . . ? C40 Co4 B7 B3 -101.48(11) . . . . ? B10 Co4 B7 B3 134.80(15) . . . . ? C44 Co4 B7 B3 -78.14(12) . . . . ? B6 Co4 B7 B3 102.59(11) . . . . ? C1 B3 B8 B13 -77.3(2) . . . . ? B7 B3 B8 B13 33.10(15) . . . . ? B5 B3 B8 B13 -100.65(18) . . . . ? Co4 B3 B8 B13 -4.5(2) . . . . ? C1 B3 B8 B11 -11.8(2) . . . . ? B7 B3 B8 B11 98.58(17) . . . . ? B5 B3 B8 B11 -35.17(15) . . . . ? Co4 B3 B8 B11 60.97(19) . . . . ? C1 B3 B8 B7 -110.41(19) . . . . ? B5 B3 B8 B7 -133.75(16) . . . . ? Co4 B3 B8 B7 -37.61(13) . . . . ? C1 B3 B8 B5 23.34(17) . . . . ? B7 B3 B8 B5 133.75(16) . . . . ? Co4 B3 B8 B5 96.14(15) . . . . ? B10 B7 B8 B3 107.83(17) . . . . ? B13 B7 B8 B3 144.34(16) . . . . ? Co4 B7 B8 B3 36.71(13) . . . . ? B10 B7 B8 B13 -36.51(15) . . . . ? B3 B7 B8 B13 -144.34(16) . . . . ? Co4 B7 B8 B13 -107.63(15) . . . . ? B10 B7 B8 B11 3.5(2) . . . . ? B13 B7 B8 B11 39.99(15) . . . . ? B3 B7 B8 B11 -104.35(16) . . . . ? Co4 B7 B8 B11 -67.64(17) . . . . ? B10 B7 B8 B5 65.20(19) . . . . ? B13 B7 B8 B5 101.71(17) . . . . ? B3 B7 B8 B5 -42.63(15) . . . . ? Co4 B7 B8 B5 -5.92(19) . . . . ? B11 B5 B8 B3 -140.65(16) . . . . ? C1 B5 B8 B3 -19.55(14) . . . . ? B9 B5 B8 B3 -105.85(16) . . . . ? B11 B5 B8 B13 -34.60(15) . . . . ? C1 B5 B8 B13 86.50(18) . . . . ? B3 B5 B8 B13 106.05(17) . . . . ? B9 B5 B8 B13 0.2(2) . . . . ? C1 B5 B8 B11 121.10(17) . . . . ? B3 B5 B8 B11 140.65(16) . . . . ? B9 B5 B8 B11 34.81(14) . . . . ? B11 B5 B8 B7 -98.37(17) . . . . ? C1 B5 B8 B7 22.7(2) . . . . ? B3 B5 B8 B7 42.29(14) . . . . ? B9 B5 B8 B7 -63.56(18) . . . . ? C1 C2 B9 B11 38.6(2) . . . . ? C21 C2 B9 B11 165.28(19) . . . . ? B6 C2 B9 B11 -86.6(2) . . . . ? Co4 C2 B9 B11 -32.3(2) . . . . ? C1 C2 B9 B12 104.24(17) . . . . ? C21 C2 B9 B12 -129.08(18) . . . . ? B6 C2 B9 B12 -21.00(15) . . . . ? Co4 C2 B9 B12 33.38(17) . . . . ? C1 C2 B9 B6 125.23(17) . . . . ? C21 C2 B9 B6 -108.08(19) . . . . ? Co4 C2 B9 B6 54.38(12) . . . . ? C1 C2 B9 B5 0.48(15) . . . . ? C21 C2 B9 B5 127.17(18) . . . . ? B6 C2 B9 B5 -124.75(15) . . . . ? Co4 C2 B9 B5 -70.37(13) . . . . ? C2 B6 B9 B11 121.10(17) . . . . ? B12 B6 B9 B11 -35.12(15) . . . . ? B10 B6 B9 B11 5.14(19) . . . . ? Co4 B6 B9 B11 73.13(16) . . . . ? C2 B6 B9 B12 156.22(17) . . . . ? B10 B6 B9 B12 40.26(14) . . . . ? Co4 B6 B9 B12 108.25(14) . . . . ? B12 B6 B9 C2 -156.22(17) . . . . ? B10 B6 B9 C2 -115.96(16) . . . . ? Co4 B6 B9 C2 -47.97(11) . . . . ? C2 B6 B9 B5 61.27(16) . . . . ? B12 B6 B9 B5 -94.95(17) . . . . ? B10 B6 B9 B5 -54.69(18) . . . . ? Co4 B6 B9 B5 13.30(18) . . . . ? B8 B5 B9 B11 -36.69(15) . . . . ? C1 B5 B9 B11 -143.06(16) . . . . ? B3 B5 B9 B11 -97.75(18) . . . . ? B11 B5 B9 B12 36.67(15) . . . . ? B8 B5 B9 B12 -0.01(19) . . . . ? C1 B5 B9 B12 -106.38(15) . . . . ? B3 B5 B9 B12 -61.08(19) . . . . ? B11 B5 B9 C2 142.67(16) . . . . ? B8 B5 B9 C2 105.98(15) . . . . ? C1 B5 B9 C2 -0.39(12) . . . . ? B3 B5 B9 C2 44.91(16) . . . . ? B11 B5 B9 B6 97.87(18) . . . . ? B8 B5 B9 B6 61.18(19) . . . . ? C1 B5 B9 B6 -45.18(16) . . . . ? B3 B5 B9 B6 0.1(2) . . . . ? B8 B7 B10 B13 36.27(15) . . . . ? B3 B7 B10 B13 98.86(17) . . . . ? Co4 B7 B10 B13 143.82(13) . . . . ? B13 B7 B10 B12 -35.84(15) . . . . ? B8 B7 B10 B12 0.4(2) . . . . ? B3 B7 B10 B12 63.0(2) . . . . ? Co4 B7 B10 B12 107.98(14) . . . . ? B13 B7 B10 B6 -98.94(18) . . . . ? B8 B7 B10 B6 -62.7(2) . . . . ? B3 B7 B10 B6 -0.1(2) . . . . ? Co4 B7 B10 B6 44.88(13) . . . . ? B13 B7 B10 Co4 -143.82(13) . . . . ? B8 B7 B10 Co4 -107.55(14) . . . . ? B3 B7 B10 Co4 -44.96(13) . . . . ? C2 B6 B10 B7 -10.9(2) . . . . ? B12 B6 B10 B7 97.42(18) . . . . ? B9 B6 B10 B7 56.89(19) . . . . ? Co4 B6 B10 B7 -45.11(13) . . . . ? C2 B6 B10 B13 -76.0(2) . . . . ? B12 B6 B10 B13 32.27(15) . . . . ? B9 B6 B10 B13 -8.26(19) . . . . ? Co4 B6 B10 B13 -110.26(14) . . . . ? C2 B6 B10 B12 -108.3(2) . . . . ? B9 B6 B10 B12 -40.53(14) . . . . ? Co4 B6 B10 B12 -142.53(13) . . . . ? C2 B6 B10 Co4 34.25(15) . . . . ? B12 B6 B10 Co4 142.53(13) . . . . ? B9 B6 B10 Co4 102.00(13) . . . . ? C41 Co4 B10 B7 -96.58(11) . . . . ? C42 Co4 B10 B7 -136.27(11) . . . . ? C2 Co4 B10 B7 112.78(11) . . . . ? C1 Co4 B10 B7 74.76(11) . . . . ? C43 Co4 B10 B7 -150.48(12) . . . . ? C40 Co4 B10 B7 -68.02(12) . . . . ? B3 Co4 B10 B7 32.54(11) . . . . ? C44 Co4 B10 B7 -85.70(19) . . . . ? B6 Co4 B10 B7 135.42(15) . . . . ? C41 Co4 B10 B13 -131.17(15) . . . . ? C42 Co4 B10 B13 -170.86(14) . . . . ? C2 Co4 B10 B13 78.19(15) . . . . ? C1 Co4 B10 B13 40.18(16) . . . . ? C43 Co4 B10 B13 174.93(12) . . . . ? C40 Co4 B10 B13 -102.61(15) . . . . ? B3 Co4 B10 B13 -2.05(15) . . . . ? B7 Co4 B10 B13 -34.59(13) . . . . ? C44 Co4 B10 B13 -120.29(18) . . . . ? B6 Co4 B10 B13 100.83(17) . . . . ? C41 Co4 B10 B12 162.37(15) . . . . ? C42 Co4 B10 B12 122.67(14) . . . . ? C2 Co4 B10 B12 11.73(14) . . . . ? C1 Co4 B10 B12 -26.29(16) . . . . ? C43 Co4 B10 B12 108.47(15) . . . . ? C40 Co4 B10 B12 -169.07(13) . . . . ? B3 Co4 B10 B12 -68.51(15) . . . . ? B7 Co4 B10 B12 -101.05(17) . . . . ? C44 Co4 B10 B12 173.25(14) . . . . ? B6 Co4 B10 B12 34.37(13) . . . . ? C41 Co4 B10 B6 128.00(11) . . . . ? C42 Co4 B10 B6 88.31(11) . . . . ? C2 Co4 B10 B6 -22.64(11) . . . . ? C1 Co4 B10 B6 -60.66(11) . . . . ? C43 Co4 B10 B6 74.10(14) . . . . ? C40 Co4 B10 B6 156.56(10) . . . . ? B3 Co4 B10 B6 -102.88(11) . . . . ? B7 Co4 B10 B6 -135.42(15) . . . . ? C44 Co4 B10 B6 138.88(16) . . . . ? B8 B5 B11 B9 138.75(16) . . . . ? C1 B5 B11 B9 46.86(19) . . . . ? B3 B5 B11 B9 104.44(16) . . . . ? C1 B5 B11 B8 -91.9(2) . . . . ? B3 B5 B11 B8 -34.31(14) . . . . ? B9 B5 B11 B8 -138.75(16) . . . . ? B8 B5 B11 B12 99.07(18) . . . . ? C1 B5 B11 B12 7.2(3) . . . . ? B3 B5 B11 B12 64.8(2) . . . . ? B9 B5 B11 B12 -39.68(15) . . . . ? B8 B5 B11 B13 34.35(15) . . . . ? C1 B5 B11 B13 -57.5(2) . . . . ? B3 B5 B11 B13 0.0(2) . . . . ? B9 B5 B11 B13 -104.41(17) . . . . ? B12 B9 B11 B5 -138.52(16) . . . . ? C2 B9 B11 B5 -47.6(2) . . . . ? B6 B9 B11 B5 -104.38(16) . . . . ? B12 B9 B11 B8 -99.10(18) . . . . ? C2 B9 B11 B8 -8.1(3) . . . . ? B6 B9 B11 B8 -65.0(2) . . . . ? B5 B9 B11 B8 39.42(16) . . . . ? C2 B9 B11 B12 91.0(2) . . . . ? B6 B9 B11 B12 34.14(14) . . . . ? B5 B9 B11 B12 138.52(16) . . . . ? B12 B9 B11 B13 -34.42(15) . . . . ? C2 B9 B11 B13 56.5(2) . . . . ? B6 B9 B11 B13 -0.3(2) . . . . ? B5 B9 B11 B13 104.10(17) . . . . ? B3 B8 B11 B5 36.82(16) . . . . ? B13 B8 B11 B5 141.97(16) . . . . ? B7 B8 B11 B5 102.28(17) . . . . ? B3 B8 B11 B9 -5.4(2) . . . . ? B13 B8 B11 B9 99.71(18) . . . . ? B7 B8 B11 B9 60.0(2) . . . . ? B5 B8 B11 B9 -42.26(17) . . . . ? B3 B8 B11 B12 -71.6(2) . . . . ? B13 B8 B11 B12 33.56(15) . . . . ? B7 B8 B11 B12 -6.1(2) . . . . ? B5 B8 B11 B12 -108.41(18) . . . . ? B3 B8 B11 B13 -105.15(17) . . . . ? B7 B8 B11 B13 -39.69(15) . . . . ? B5 B8 B11 B13 -141.97(16) . . . . ? C2 B6 B12 B13 75.8(2) . . . . ? B10 B6 B12 B13 -33.25(15) . . . . ? B9 B6 B12 B13 100.23(18) . . . . ? Co4 B6 B12 B13 3.9(2) . . . . ? C2 B6 B12 B10 109.07(19) . . . . ? B9 B6 B12 B10 133.48(15) . . . . ? Co4 B6 B12 B10 37.12(13) . . . . ? C2 B6 B12 B11 10.4(2) . . . . ? B10 B6 B12 B11 -98.66(17) . . . . ? B9 B6 B12 B11 34.81(15) . . . . ? Co4 B6 B12 B11 -61.55(19) . . . . ? C2 B6 B12 B9 -24.40(17) . . . . ? B10 B6 B12 B9 -133.48(15) . . . . ? Co4 B6 B12 B9 -96.36(14) . . . . ? B7 B10 B12 B6 -108.48(16) . . . . ? B13 B10 B12 B6 -144.39(16) . . . . ? Co4 B10 B12 B6 -37.13(13) . . . . ? B7 B10 B12 B13 35.91(15) . . . . ? B6 B10 B12 B13 144.39(16) . . . . ? Co4 B10 B12 B13 107.26(15) . . . . ? B7 B10 B12 B11 -4.2(2) . . . . ? B13 B10 B12 B11 -40.07(15) . . . . ? B6 B10 B12 B11 104.32(17) . . . . ? Co4 B10 B12 B11 67.19(18) . . . . ? B7 B10 B12 B9 -65.90(19) . . . . ? B13 B10 B12 B9 -101.82(17) . . . . ? B6 B10 B12 B9 42.57(15) . . . . ? Co4 B10 B12 B9 5.4(2) . . . . ? B5 B11 B12 B6 6.3(2) . . . . ? B9 B11 B12 B6 -36.21(15) . . . . ? B8 B11 B12 B6 72.3(2) . . . . ? B13 B11 B12 B6 105.78(17) . . . . ? B5 B11 B12 B13 -99.52(18) . . . . ? B9 B11 B12 B13 -141.99(16) . . . . ? B8 B11 B12 B13 -33.51(15) . . . . ? B5 B11 B12 B10 -59.6(2) . . . . ? B9 B11 B12 B10 -102.09(16) . . . . ? B8 B11 B12 B10 6.4(2) . . . . ? B13 B11 B12 B10 39.90(14) . . . . ? B5 B11 B12 B9 42.48(16) . . . . ? B8 B11 B12 B9 108.48(17) . . . . ? B13 B11 B12 B9 141.99(16) . . . . ? B11 B9 B12 B6 141.07(16) . . . . ? C2 B9 B12 B6 19.66(14) . . . . ? B5 B9 B12 B6 106.37(15) . . . . ? B11 B9 B12 B13 34.53(15) . . . . ? C2 B9 B12 B13 -86.89(18) . . . . ? B6 B9 B12 B13 -106.55(17) . . . . ? B5 B9 B12 B13 -0.18(19) . . . . ? B11 B9 B12 B10 98.40(17) . . . . ? C2 B9 B12 B10 -23.0(2) . . . . ? B6 B9 B12 B10 -42.67(15) . . . . ? B5 B9 B12 B10 63.69(18) . . . . ? C2 B9 B12 B11 -121.41(17) . . . . ? B6 B9 B12 B11 -141.07(16) . . . . ? B5 B9 B12 B11 -34.71(14) . . . . ? B3 B8 B13 B12 67.1(2) . . . . ? B11 B8 B13 B12 -34.12(15) . . . . ? B7 B8 B13 B12 100.87(17) . . . . ? B5 B8 B13 B12 -0.3(2) . . . . ? B3 B8 B13 B7 -33.80(16) . . . . ? B11 B8 B13 B7 -134.99(16) . . . . ? B5 B8 B13 B7 -101.19(17) . . . . ? B3 B8 B13 B10 2.8(2) . . . . ? B11 B8 B13 B10 -98.42(17) . . . . ? B7 B8 B13 B10 36.57(15) . . . . ? B5 B8 B13 B10 -64.63(19) . . . . ? B3 B8 B13 B11 101.19(18) . . . . ? B7 B8 B13 B11 134.99(16) . . . . ? B5 B8 B13 B11 33.80(15) . . . . ? B6 B12 B13 B8 -66.6(2) . . . . ? B10 B12 B13 B8 -100.68(17) . . . . ? B11 B12 B13 B8 34.12(15) . . . . ? B9 B12 B13 B8 0.3(2) . . . . ? B6 B12 B13 B7 -1.9(2) . . . . ? B10 B12 B13 B7 -35.95(15) . . . . ? B11 B12 B13 B7 98.85(17) . . . . ? B9 B12 B13 B7 65.05(19) . . . . ? B6 B12 B13 B10 34.05(16) . . . . ? B11 B12 B13 B10 134.80(16) . . . . ? B9 B12 B13 B10 101.00(16) . . . . ? B6 B12 B13 B11 -100.75(18) . . . . ? B10 B12 B13 B11 -134.80(16) . . . . ? B9 B12 B13 B11 -33.80(15) . . . . ? B10 B7 B13 B8 139.37(16) . . . . ? B3 B7 B13 B8 31.60(15) . . . . ? Co4 B7 B13 B8 102.49(15) . . . . ? B10 B7 B13 B12 36.04(15) . . . . ? B8 B7 B13 B12 -103.32(17) . . . . ? B3 B7 B13 B12 -71.72(19) . . . . ? Co4 B7 B13 B12 -0.8(2) . . . . ? B8 B7 B13 B10 -139.37(16) . . . . ? B3 B7 B13 B10 -107.77(17) . . . . ? Co4 B7 B13 B10 -36.88(13) . . . . ? B10 B7 B13 B11 99.54(17) . . . . ? B8 B7 B13 B11 -39.83(15) . . . . ? B3 B7 B13 B11 -8.2(2) . . . . ? Co4 B7 B13 B11 62.66(18) . . . . ? B7 B10 B13 B8 -36.83(15) . . . . ? B12 B10 B13 B8 103.28(17) . . . . ? B6 B10 B13 B8 71.55(19) . . . . ? Co4 B10 B13 B8 0.0(2) . . . . ? B7 B10 B13 B12 -140.10(16) . . . . ? B6 B10 B13 B12 -31.73(14) . . . . ? Co4 B10 B13 B12 -103.28(15) . . . . ? B12 B10 B13 B7 140.10(16) . . . . ? B6 B10 B13 B7 108.37(16) . . . . ? Co4 B10 B13 B7 36.82(13) . . . . ? B7 B10 B13 B11 -100.21(17) . . . . ? B12 B10 B13 B11 39.89(15) . . . . ? B6 B10 B13 B11 8.2(2) . . . . ? Co4 B10 B13 B11 -63.39(18) . . . . ? B5 B11 B13 B8 -34.95(15) . . . . ? B9 B11 B13 B8 -107.67(17) . . . . ? B12 B11 B13 B8 -142.70(16) . . . . ? B5 B11 B13 B12 107.76(17) . . . . ? B9 B11 B13 B12 35.03(15) . . . . ? B8 B11 B13 B12 142.70(16) . . . . ? B5 B11 B13 B7 5.1(2) . . . . ? B9 B11 B13 B7 -67.7(2) . . . . ? B8 B11 B13 B7 40.01(15) . . . . ? B12 B11 B13 B7 -102.69(17) . . . . ? B5 B11 B13 B10 67.86(19) . . . . ? B9 B11 B13 B10 -4.9(2) . . . . ? B8 B11 B13 B10 102.81(16) . . . . ? B12 B11 B13 B10 -39.89(14) . . . . ? C41 Co4 C40 C48 126.1(2) . . . . ? C42 Co4 C40 C48 165.7(2) . . . . ? C2 Co4 C40 C48 -103.5(2) . . . . ? C1 Co4 C40 C48 -56.2(2) . . . . ? C43 Co4 C40 C48 -150.4(2) . . . . ? B3 Co4 C40 C48 -14.23(19) . . . . ? B7 Co4 C40 C48 34.79(19) . . . . ? B10 Co4 C40 C48 78.3(2) . . . . ? C44 Co4 C40 C48 -114.1(2) . . . . ? B6 Co4 C40 C48 126.1(2) . . . . ? C42 Co4 C40 C41 39.58(12) . . . . ? C2 Co4 C40 C41 130.36(17) . . . . ? C1 Co4 C40 C41 177.72(11) . . . . ? C43 Co4 C40 C41 83.47(12) . . . . ? B3 Co4 C40 C41 -140.33(12) . . . . ? B7 Co4 C40 C41 -91.30(12) . . . . ? B10 Co4 C40 C41 -47.78(14) . . . . ? C44 Co4 C40 C41 119.76(16) . . . . ? B6 Co4 C40 C41 0.0(2) . . . . ? C41 Co4 C40 C44 -119.76(16) . . . . ? C42 Co4 C40 C44 -80.18(12) . . . . ? C2 Co4 C40 C44 10.6(2) . . . . ? C1 Co4 C40 C44 57.96(14) . . . . ? C43 Co4 C40 C44 -36.29(11) . . . . ? B3 Co4 C40 C44 99.91(12) . . . . ? B7 Co4 C40 C44 148.94(12) . . . . ? B10 Co4 C40 C44 -167.54(11) . . . . ? B6 Co4 C40 C44 -119.75(19) . . . . ? C48 C40 C41 C42 176.7(2) . . . . ? C44 C40 C41 C42 -2.0(2) . . . . ? Co4 C40 C41 C42 -61.93(13) . . . . ? C48 C40 C41 Co4 -121.4(2) . . . . ? C44 C40 C41 Co4 59.98(13) . . . . ? C2 Co4 C41 C42 -21.8(2) . . . . ? C1 Co4 C41 C42 109.2(3) . . . . ? C43 Co4 C41 C42 37.60(11) . . . . ? C40 Co4 C41 C42 116.46(16) . . . . ? B3 Co4 C41 C42 170.19(11) . . . . ? B7 Co4 C41 C42 -152.71(12) . . . . ? B10 Co4 C41 C42 -105.16(12) . . . . ? C44 Co4 C41 C42 80.10(12) . . . . ? B6 Co4 C41 C42 -63.53(13) . . . . ? C42 Co4 C41 C40 -116.46(16) . . . . ? C2 Co4 C41 C40 -138.21(15) . . . . ? C1 Co4 C41 C40 -7.3(4) . . . . ? C43 Co4 C41 C40 -78.86(12) . . . . ? B3 Co4 C41 C40 53.72(15) . . . . ? B7 Co4 C41 C40 90.83(12) . . . . ? B10 Co4 C41 C40 138.38(12) . . . . ? C44 Co4 C41 C40 -36.37(11) . . . . ? B6 Co4 C41 C40 180.00(11) . . . . ? C40 C41 C42 C43 3.5(2) . . . . ? Co4 C41 C42 C43 -61.43(13) . . . . ? C40 C41 C42 Co4 64.95(13) . . . . ? C41 Co4 C42 C43 118.68(16) . . . . ? C2 Co4 C42 C43 -72.61(13) . . . . ? C1 Co4 C42 C43 -38.20(17) . . . . ? C40 Co4 C42 C43 79.89(12) . . . . ? B3 Co4 C42 C43 80.3(4) . . . . ? B7 Co4 C42 C43 154.45(12) . . . . ? B10 Co4 C42 C43 -164.68(12) . . . . ? C44 Co4 C42 C43 37.41(11) . . . . ? B6 Co4 C42 C43 -115.19(12) . . . . ? C2 Co4 C42 C41 168.71(11) . . . . ? C1 Co4 C42 C41 -156.88(13) . . . . ? C43 Co4 C42 C41 -118.68(16) . . . . ? C40 Co4 C42 C41 -38.79(11) . . . . ? B3 Co4 C42 C41 -38.4(4) . . . . ? B7 Co4 C42 C41 35.77(15) . . . . ? B10 Co4 C42 C41 76.64(12) . . . . ? C44 Co4 C42 C41 -81.27(12) . . . . ? B6 Co4 C42 C41 126.13(12) . . . . ? C41 C42 C43 C44 -3.7(2) . . . . ? Co4 C42 C43 C44 -63.68(13) . . . . ? C41 C42 C43 Co4 59.93(13) . . . . ? C41 Co4 C43 C42 -38.33(11) . . . . ? C2 Co4 C43 C42 116.43(12) . . . . ? C1 Co4 C43 C42 156.44(11) . . . . ? C40 Co4 C43 C42 -82.02(12) . . . . ? B3 Co4 C43 C42 -162.23(12) . . . . ? B7 Co4 C43 C42 -67.6(2) . . . . ? B10 Co4 C43 C42 22.15(17) . . . . ? C44 Co4 C43 C42 -118.09(17) . . . . ? B6 Co4 C43 C42 72.64(13) . . . . ? C41 Co4 C43 C44 79.76(12) . . . . ? C42 Co4 C43 C44 118.09(17) . . . . ? C2 Co4 C43 C44 -125.48(12) . . . . ? C1 Co4 C43 C44 -85.46(12) . . . . ? C40 Co4 C43 C44 36.08(11) . . . . ? B3 Co4 C43 C44 -44.13(17) . . . . ? B7 Co4 C43 C44 50.5(3) . . . . ? B10 Co4 C43 C44 140.24(13) . . . . ? B6 Co4 C43 C44 -169.27(11) . . . . ? C42 C43 C44 C45 -176.2(2) . . . . ? Co4 C43 C44 C45 124.1(2) . . . . ? C42 C43 C44 C40 2.5(2) . . . . ? Co4 C43 C44 C40 -57.23(13) . . . . ? C42 C43 C44 Co4 59.73(13) . . . . ? C48 C40 C44 C45 -0.3(3) . . . . ? C41 C40 C44 C45 178.55(17) . . . . ? Co4 C40 C44 C45 -125.47(18) . . . . ? C48 C40 C44 C43 -179.14(17) . . . . ? C41 C40 C44 C43 -0.3(2) . . . . ? Co4 C40 C44 C43 55.66(13) . . . . ? C48 C40 C44 Co4 125.20(17) . . . . ? C41 C40 C44 Co4 -55.98(13) . . . . ? C41 Co4 C44 C45 149.5(2) . . . . ? C42 Co4 C44 C45 -165.6(2) . . . . ? C2 Co4 C44 C45 -62.9(2) . . . . ? C1 Co4 C44 C45 -23.2(2) . . . . ? C43 Co4 C44 C45 -127.2(2) . . . . ? C40 Co4 C44 C45 112.0(2) . . . . ? B3 Co4 C44 C45 23.0(2) . . . . ? B7 Co4 C44 C45 73.0(2) . . . . ? B10 Co4 C44 C45 137.7(2) . . . . ? B6 Co4 C44 C45 -108.4(2) . . . . ? C41 Co4 C44 C43 -83.25(12) . . . . ? C42 Co4 C44 C43 -38.41(12) . . . . ? C2 Co4 C44 C43 64.29(13) . . . . ? C1 Co4 C44 C43 104.06(12) . . . . ? C40 Co4 C44 C43 -120.77(17) . . . . ? B3 Co4 C44 C43 150.24(12) . . . . ? B7 Co4 C44 C43 -159.83(12) . . . . ? B10 Co4 C44 C43 -95.1(2) . . . . ? B6 Co4 C44 C43 18.8(2) . . . . ? C41 Co4 C44 C40 37.52(11) . . . . ? C42 Co4 C44 C40 82.36(12) . . . . ? C2 Co4 C44 C40 -174.94(11) . . . . ? C1 Co4 C44 C40 -135.17(11) . . . . ? C43 Co4 C44 C40 120.77(17) . . . . ? B3 Co4 C44 C40 -88.99(12) . . . . ? B7 Co4 C44 C40 -39.06(14) . . . . ? B10 Co4 C44 C40 25.7(2) . . . . ? B6 Co4 C44 C40 139.60(15) . . . . ? C43 C44 C45 C46 178.4(2) . . . . ? C40 C44 C45 C46 -0.2(3) . . . . ? Co4 C44 C45 C46 -87.2(2) . . . . ? C44 C45 C46 C47 0.3(3) . . . . ? C45 C46 C47 C48 0.0(3) . . . . ? C46 C47 C48 C40 -0.4(3) . . . . ? C41 C40 C48 C47 -177.9(2) . . . . ? C44 C40 C48 C47 0.6(3) . . . . ? Co4 C40 C48 C47 90.9(2) . . . . ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 0.369 _refine_diff_density_min -0.339 _refine_diff_density_rms 0.067