# Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2005 data_global _journal_name_full Chem.Commun. _journal_coden_Cambridge 0182 _publ_contact_author_name 'Prof Alan Welch' _publ_contact_author_address ; Prof Alan Welch Department of Chemistry Heriot-Watt University Edinburgh EH14 4AS ; _publ_contact_author_phone '0131 451-3217' _publ_contact_author_fax '0131 451 3180' _publ_contact_author_email A.J.Welch@hw.ac.uk _publ_requested_coeditor_name ? _publ_section_title ; The first 4,1,10MC2B10 supraicosahedral metallacarboranes and a route to previuosly inaccessible 4,1,12 ruthenium arene species ; # The loop structure below should contain the names and addresses of all # authors, in the required order of publication. Repeat as necessary. loop_ _publ_author_name _publ_author_address D.Ellis ; Department of Chemistry Heriot-Watt University Edinburgh EH14 4AS UK ; E.Lopez ; Department of Chemistry Heriot-Watt University Edinburgh EH14 4AS UK ; R.McIntosh ; Department of Chemistry Heriot-Watt University Edinburgh EH14 4AS UK ; G.M.Rosair ; Department of Chemistry Heriot-Watt University Edinburgh EH14 4AS UK ; A.J.Welch ; Department of Chemistry Heriot-Watt University Edinburgh EH14 4AS UK ; R.Quenardelle ; IUT Leonard de Vinci Rue des Crayeres BP 1035 51687 Reims Cedex 2 France ; #====================================================== data_1 _database_code_depnum_ccdc_archive 'CCDC 255165' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C7 H17 B10 Co' _chemical_formula_weight 268.24 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1)/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 11.026(3) _cell_length_b 21.411(7) _cell_length_c 15.908(5) _cell_angle_alpha 90.00 _cell_angle_beta 90.127(12) _cell_angle_gamma 90.00 _cell_volume 3756(2) _cell_formula_units_Z 12 _cell_measurement_temperature 160(2) _cell_measurement_reflns_used 2622 _cell_measurement_theta_min 2.57 _cell_measurement_theta_max 26.60 _exptl_crystal_description Block _exptl_crystal_colour red _exptl_crystal_size_max 0.160 _exptl_crystal_size_mid 0.120 _exptl_crystal_size_min 0.080 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.423 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1632 _exptl_absorpt_coefficient_mu 1.331 _exptl_absorpt_correction_type multi-scans _exptl_absorpt_correction_T_min 0.710 _exptl_absorpt_correction_T_max 0.899 _exptl_absorpt_process_details 'Bruker SADABS' _exptl_special_details ; ? ; _diffrn_ambient_temperature 160(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 P4' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count 0 _diffrn_standards_interval_time 0 _diffrn_standards_decay_% 0 _diffrn_reflns_number 54012 _diffrn_reflns_av_R_equivalents 0.0723 _diffrn_reflns_av_sigmaI/netI 0.0865 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -30 _diffrn_reflns_limit_k_max 29 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_theta_min 1.59 _diffrn_reflns_theta_max 30.23 _reflns_number_total 11108 _reflns_number_gt 7153 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker XSCANS' _computing_cell_refinement 'Bruker XSCANS' _computing_data_reduction 'Bruker SHELXTL' _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^)+(0.0554P)^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 11108 _refine_ls_number_parameters 595 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0909 _refine_ls_R_factor_gt 0.0504 _refine_ls_wR_factor_ref 0.1351 _refine_ls_wR_factor_gt 0.1159 _refine_ls_goodness_of_fit_ref 1.010 _refine_ls_restrained_S_all 1.010 _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 Co4A Co 0.22324(3) 0.002809(14) 0.77096(2) 0.01502(9) Uani 1 1 d . . . C1A C 0.1434(2) -0.06467(11) 0.70071(14) 0.0164(5) Uani 1 1 d . . . H1A H 0.098(2) -0.0977(11) 0.7232(15) 0.020 Uiso 1 1 d . . . B2A B 0.0778(2) -0.00423(12) 0.67497(18) 0.0169(5) Uani 1 1 d . . . H2A H -0.020(2) 0.0009(10) 0.6856(16) 0.020 Uiso 1 1 d . . . B3A B 0.2789(3) -0.07885(13) 0.69462(18) 0.0196(6) Uani 1 1 d . . . H3A H 0.310(2) -0.1207(12) 0.7169(14) 0.024 Uiso 1 1 d . . . B5A B 0.1755(2) -0.05524(13) 0.59403(18) 0.0181(6) Uani 1 1 d . . . H5A H 0.133(2) -0.0899(11) 0.5588(15) 0.022 Uiso 1 1 d . . . B6A B 0.1652(2) 0.06803(12) 0.67479(17) 0.0169(5) Uani 1 1 d . . . H6A H 0.119(2) 0.1069(11) 0.6984(15) 0.020 Uiso 1 1 d . . . B7A B 0.3822(2) -0.01218(14) 0.69450(19) 0.0209(6) Uani 1 1 d . . . H7A H 0.462(2) -0.0191(11) 0.7318(15) 0.025 Uiso 1 1 d . . . B8A B 0.3487(3) -0.05081(13) 0.59907(18) 0.0216(6) Uani 1 1 d . . . H8A H 0.411(2) -0.0853(11) 0.5719(15) 0.026 Uiso 1 1 d . . . B9A B 0.1294(2) 0.03122(13) 0.57913(17) 0.0184(5) Uani 1 1 d . . . H9A H 0.053(2) 0.0438(11) 0.5428(15) 0.022 Uiso 1 1 d . . . C10A C 0.3164(2) 0.05876(11) 0.68448(15) 0.0184(5) Uani 1 1 d . . . H10A H 0.358(2) 0.0914(12) 0.7136(15) 0.022 Uiso 1 1 d . . . B11A B 0.2641(3) 0.00071(12) 0.53640(19) 0.0200(6) Uani 1 1 d . . . H11A H 0.269(2) -0.0065(10) 0.4681(17) 0.024 Uiso 1 1 d . . . B12A B 0.2598(3) 0.07576(13) 0.58592(18) 0.0208(6) Uani 1 1 d . . . H12A H 0.275(2) 0.1215(12) 0.5601(14) 0.025 Uiso 1 1 d . . . B13A B 0.3886(3) 0.02812(14) 0.59778(19) 0.0239(6) Uani 1 1 d . . . H13A H 0.471(2) 0.0479(12) 0.5738(15) 0.029 Uiso 1 1 d . . . C41A C 0.1059(2) 0.00674(12) 0.87224(15) 0.0237(6) Uani 1 1 d . . . H41A H 0.0154 0.0041 0.8697 0.028 Uiso 1 1 calc R . . C42A C 0.1878(2) -0.04440(13) 0.88077(15) 0.0243(6) Uani 1 1 d . . . H42A H 0.1644 -0.0894 0.8852 0.029 Uiso 1 1 calc R . . C43A C 0.3074(2) -0.02096(13) 0.88261(15) 0.0258(6) Uani 1 1 d . . . H43A H 0.3832 -0.0463 0.8886 0.031 Uiso 1 1 calc R . . C44A C 0.3010(2) 0.04489(13) 0.87383(15) 0.0259(6) Uani 1 1 d . . . H44A H 0.3715 0.0743 0.8730 0.031 Uiso 1 1 calc R . . C45A C 0.1759(2) 0.06186(12) 0.86817(15) 0.0240(6) Uani 1 1 d . . . H45A H 0.1435 0.1053 0.8620 0.029 Uiso 1 1 calc R . . Co4B Co 0.76639(3) 0.170745(14) 0.723517(19) 0.01411(9) Uani 1 1 d . . . C1B C 0.8639(2) 0.11018(11) 0.79512(14) 0.0187(5) Uani 1 1 d . . . H1B H 0.923(2) 0.0849(11) 0.7729(15) 0.022 Uiso 1 1 d . . . B2B B 0.9038(2) 0.17491(13) 0.82515(18) 0.0190(6) Uani 1 1 d . . . H2B H 1.002(2) 0.1907(11) 0.8185(15) 0.023 Uiso 1 1 d . . . B3B B 0.7359(3) 0.08306(13) 0.79378(18) 0.0193(6) Uani 1 1 d . . . H3B H 0.720(2) 0.0368(11) 0.7651(14) 0.023 Uiso 1 1 d . . . B5B B 0.8179(2) 0.11296(13) 0.90020(17) 0.0184(6) Uani 1 1 d . . . H5B H 0.868(2) 0.0818(11) 0.9396(15) 0.022 Uiso 1 1 d . . . B6B B 0.7914(3) 0.23703(13) 0.82465(17) 0.0185(6) Uani 1 1 d . . . H6B H 0.823(2) 0.2822(11) 0.8050(15) 0.022 Uiso 1 1 d . . . B7B B 0.6105(2) 0.13830(14) 0.79066(18) 0.0212(6) Uani 1 1 d . . . H7B H 0.533(2) 0.1247(11) 0.7547(15) 0.025 Uiso 1 1 d . . . B8B B 0.6469(3) 0.10010(14) 0.88584(18) 0.0224(6) Uani 1 1 d . . . H8B H 0.599(2) 0.0561(11) 0.9037(15) 0.027 Uiso 1 1 d . . . B9B B 0.8309(3) 0.20139(13) 0.91998(18) 0.0201(6) Uani 1 1 d . . . H9B H 0.893(2) 0.2234(11) 0.9632(15) 0.024 Uiso 1 1 d . . . C10B C 0.6469(2) 0.21382(12) 0.80638(15) 0.0201(5) Uani 1 1 d . . . H10B H 0.591(2) 0.2428(11) 0.7782(15) 0.024 Uiso 1 1 d . . . B11B B 0.7044(3) 0.15781(13) 0.95488(19) 0.0216(6) Uani 1 1 d . . . H11B H 0.690(2) 0.1514(11) 1.0225(16) 0.026 Uiso 1 1 d . . . B12B B 0.6856(3) 0.23289(14) 0.90794(18) 0.0235(6) Uani 1 1 d . . . H12B H 0.649(2) 0.2764(11) 0.9354(15) 0.028 Uiso 1 1 d . . . B13B B 0.5786(3) 0.17358(14) 0.88757(19) 0.0229(6) Uani 1 1 d . . . H13B H 0.486(2) 0.1823(11) 0.9036(15) 0.027 Uiso 1 1 d . . . C41B C 0.6797(3) 0.20348(14) 0.61844(16) 0.0324(7) Uani 1 1 d . . . H41B H 0.5962 0.2217 0.6168 0.039 Uiso 1 1 calc R . . C42B C 0.7885(3) 0.23741(13) 0.63132(16) 0.0335(7) Uani 1 1 d . . . H42B H 0.7954 0.2835 0.6403 0.040 Uiso 1 1 calc R . . C43B C 0.8849(2) 0.19452(14) 0.62869(16) 0.0313(7) Uani 1 1 d . . . H43B H 0.9728 0.2048 0.6359 0.038 Uiso 1 1 calc R . . C44B C 0.8362(2) 0.13431(13) 0.61413(15) 0.0243(6) Uani 1 1 d . . . H44B H 0.8839 0.0947 0.6092 0.029 Uiso 1 1 calc R . . C45B C 0.7091(2) 0.13969(13) 0.60720(15) 0.0252(6) Uani 1 1 d . . . H45B H 0.6506 0.1049 0.5962 0.030 Uiso 1 1 calc R . . Co4C Co 0.26297(3) 0.163071(14) 0.267853(19) 0.01619(9) Uani 1 1 d . . . C1C C 0.1903(2) 0.23705(11) 0.20652(15) 0.0206(5) Uani 1 1 d . . . H1C H 0.158(2) 0.2709(12) 0.2325(16) 0.025 Uiso 1 1 d . . . B2C B 0.3256(3) 0.24062(13) 0.18585(18) 0.0211(6) Uani 1 1 d . . . H2C H 0.378(2) 0.2825(11) 0.2022(15) 0.025 Uiso 1 1 d . . . B3C B 0.1024(3) 0.18303(14) 0.19022(19) 0.0219(6) Uani 1 1 d . . . H3C H 0.006(2) 0.1874(11) 0.2149(15) 0.026 Uiso 1 1 d . . . B5C B 0.1938(2) 0.22655(13) 0.09781(18) 0.0197(6) Uani 1 1 d . . . H5C H 0.157(2) 0.2665(11) 0.0658(15) 0.024 Uiso 1 1 d . . . B6C B 0.4059(2) 0.16661(13) 0.17440(19) 0.0199(6) Uani 1 1 d . . . H6C H 0.496(2) 0.1622(11) 0.2005(15) 0.024 Uiso 1 1 d . . . B7C B 0.1660(2) 0.10505(13) 0.18052(17) 0.0182(5) Uani 1 1 d . . . H7C H 0.117(2) 0.0673(11) 0.2110(15) 0.022 Uiso 1 1 d . . . B8C B 0.1198(3) 0.14518(13) 0.08989(18) 0.0220(6) Uani 1 1 d . . . H8C H 0.029(2) 0.1385(11) 0.0623(15) 0.026 Uiso 1 1 d . . . B9C B 0.3628(2) 0.20869(13) 0.08375(18) 0.0191(6) Uani 1 1 d . . . H9C H 0.419(2) 0.2379(11) 0.0500(15) 0.023 Uiso 1 1 d . . . C10C C 0.3188(2) 0.10194(11) 0.17284(15) 0.0184(5) Uani 1 1 d . . . H10C H 0.357(2) 0.0648(11) 0.1936(15) 0.022 Uiso 1 1 d . . . B11C B 0.2505(3) 0.16513(13) 0.03241(18) 0.0198(6) Uani 1 1 d . . . H11C H 0.240(2) 0.1703(11) -0.0348(16) 0.024 Uiso 1 1 d . . . B12C B 0.3778(3) 0.12770(14) 0.07889(18) 0.0221(6) Uani 1 1 d . . . H12C H 0.445(2) 0.1048(11) 0.0497(15) 0.027 Uiso 1 1 d . . . B13C B 0.2350(3) 0.09056(13) 0.08280(18) 0.0209(6) Uani 1 1 d . . . H13C H 0.223(2) 0.0464(12) 0.0573(14) 0.025 Uiso 1 1 d . . . C41C C 0.3062(4) 0.20648(16) 0.37775(18) 0.0480(9) Uani 1 1 d . . . H41C H 0.3296 0.2515 0.3828 0.058 Uiso 1 1 calc R . . C42C C 0.1875(3) 0.18422(18) 0.38101(17) 0.0493(10) Uani 1 1 d . . . H42C H 0.1124 0.2094 0.3909 0.059 Uiso 1 1 calc R . . C43C C 0.1949(3) 0.11756(17) 0.37106(16) 0.0459(9) Uani 1 1 d . . . H43C H 0.1270 0.0866 0.3728 0.055 Uiso 1 1 calc R . . C44C C 0.3204(3) 0.10536(15) 0.36247(17) 0.0420(8) Uani 1 1 d . . . H44C H 0.3564 0.0630 0.3539 0.050 Uiso 1 1 calc R . . C45C C 0.3848(3) 0.15932(18) 0.36648(19) 0.0478(9) Uani 1 1 d . . . H45C H 0.4749 0.1632 0.3620 0.057 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 0.01833(16) 0.01491(18) 0.01181(18) -0.00065(11) -0.00217(12) 0.00063(12) C1A 0.0229(12) 0.0124(11) 0.0141(12) 0.0002(9) 0.0010(9) -0.0039(9) B2A 0.0164(12) 0.0186(14) 0.0158(14) -0.0034(10) -0.0005(10) -0.0004(10) B3A 0.0242(14) 0.0155(14) 0.0191(15) -0.0018(11) -0.0031(11) 0.0033(11) B5A 0.0205(13) 0.0159(14) 0.0177(14) -0.0019(10) 0.0005(11) -0.0007(10) B6A 0.0196(13) 0.0130(13) 0.0180(14) 0.0001(10) -0.0032(11) 0.0005(10) B7A 0.0183(13) 0.0217(14) 0.0225(16) -0.0016(11) -0.0011(11) 0.0031(11) B8A 0.0238(14) 0.0195(15) 0.0215(16) -0.0053(11) 0.0009(11) -0.0001(11) B9A 0.0206(13) 0.0179(14) 0.0168(14) 0.0021(11) 0.0002(11) 0.0019(10) C10A 0.0196(12) 0.0185(13) 0.0173(13) -0.0017(9) 0.0002(9) -0.0044(9) B11A 0.0231(14) 0.0216(16) 0.0151(15) -0.0020(10) 0.0004(11) -0.0013(11) B12A 0.0262(14) 0.0183(14) 0.0180(15) 0.0019(11) 0.0046(11) -0.0047(11) B13A 0.0229(14) 0.0263(16) 0.0225(16) -0.0025(12) 0.0033(12) -0.0018(12) C41A 0.0229(13) 0.0360(16) 0.0123(13) -0.0012(10) 0.0008(10) 0.0022(10) C42A 0.0339(14) 0.0269(14) 0.0123(13) 0.0028(10) 0.0003(10) 0.0032(11) C43A 0.0276(13) 0.0359(16) 0.0137(13) 0.0022(11) -0.0033(10) 0.0084(11) C44A 0.0269(13) 0.0381(16) 0.0127(13) -0.0055(11) -0.0050(10) -0.0055(11) C45A 0.0336(14) 0.0233(14) 0.0150(13) -0.0049(10) -0.0028(10) 0.0063(11) Co4B 0.01740(16) 0.01407(18) 0.01086(17) 0.00009(11) -0.00030(12) 0.00092(11) C1B 0.0220(12) 0.0213(13) 0.0127(12) 0.0028(9) 0.0017(9) 0.0071(9) B2B 0.0172(13) 0.0213(15) 0.0184(15) 0.0013(11) 0.0007(11) 0.0022(10) B3B 0.0262(14) 0.0144(13) 0.0173(14) 0.0000(10) -0.0007(11) -0.0006(10) B5B 0.0235(13) 0.0162(14) 0.0153(14) 0.0024(10) 0.0013(11) 0.0032(10) B6B 0.0237(14) 0.0141(13) 0.0178(15) 0.0003(10) 0.0011(11) -0.0003(11) B7B 0.0184(13) 0.0254(16) 0.0199(15) 0.0023(12) -0.0020(11) -0.0026(11) B8B 0.0218(14) 0.0248(16) 0.0205(15) 0.0047(12) 0.0036(11) -0.0008(11) B9B 0.0254(14) 0.0189(15) 0.0158(15) -0.0018(11) -0.0003(11) 0.0007(11) C10B 0.0187(12) 0.0249(13) 0.0166(13) 0.0021(10) 0.0025(9) 0.0066(10) B11B 0.0235(14) 0.0225(15) 0.0186(15) 0.0024(11) 0.0031(11) 0.0069(11) B12B 0.0338(16) 0.0216(15) 0.0150(15) -0.0009(11) 0.0031(12) 0.0088(12) B13B 0.0207(14) 0.0310(17) 0.0169(15) 0.0025(11) 0.0026(11) 0.0053(11) C41B 0.0334(15) 0.051(2) 0.0123(13) 0.0036(12) -0.0020(11) 0.0168(13) C42B 0.063(2) 0.0222(14) 0.0149(14) 0.0062(11) 0.0001(13) -0.0039(13) C43B 0.0321(15) 0.0480(19) 0.0138(14) 0.0059(12) 0.0035(11) -0.0126(13) C44B 0.0306(14) 0.0310(15) 0.0115(12) -0.0026(10) 0.0037(10) 0.0076(11) C45B 0.0300(14) 0.0312(15) 0.0145(13) -0.0015(10) -0.0008(10) -0.0076(11) Co4C 0.02321(17) 0.01448(18) 0.01089(17) -0.00027(12) -0.00051(13) -0.00007(12) C1C 0.0294(13) 0.0173(13) 0.0150(13) -0.0011(9) 0.0009(10) 0.0066(10) B2C 0.0277(15) 0.0161(14) 0.0194(15) 0.0003(11) -0.0014(11) -0.0045(11) B3C 0.0207(14) 0.0239(15) 0.0212(16) 0.0041(12) 0.0025(11) 0.0044(11) B5C 0.0221(14) 0.0167(14) 0.0202(15) 0.0013(11) 0.0010(11) 0.0029(10) B6C 0.0165(12) 0.0221(15) 0.0212(15) 0.0016(11) -0.0014(11) 0.0020(10) B7C 0.0216(13) 0.0180(14) 0.0149(14) 0.0009(10) -0.0013(10) -0.0028(10) B8C 0.0251(14) 0.0224(15) 0.0185(15) 0.0036(11) -0.0026(11) -0.0041(11) B9C 0.0187(13) 0.0220(15) 0.0167(14) 0.0017(11) 0.0011(11) -0.0045(11) C10C 0.0253(12) 0.0149(12) 0.0151(12) 0.0016(9) 0.0004(9) 0.0037(9) B11C 0.0261(14) 0.0191(14) 0.0144(14) 0.0025(10) 0.0010(11) -0.0003(11) B12C 0.0229(14) 0.0245(16) 0.0189(15) 0.0033(11) 0.0066(11) 0.0036(11) B13C 0.0316(15) 0.0170(14) 0.0139(14) 0.0002(11) -0.0029(11) 0.0006(11) C41C 0.088(3) 0.042(2) 0.0138(15) -0.0036(13) -0.0023(16) -0.0211(19) C42C 0.056(2) 0.081(3) 0.0108(15) 0.0042(15) 0.0101(14) 0.0408(19) C43C 0.056(2) 0.073(2) 0.0095(13) 0.0109(14) -0.0063(13) -0.0459(18) C44C 0.071(2) 0.0415(19) 0.0139(15) 0.0075(12) 0.0055(14) 0.0246(17) C45C 0.0393(18) 0.080(3) 0.0238(17) 0.0129(16) -0.0045(14) -0.0049(18) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Co4A C1A 2.027(2) . ? Co4A C44A 2.054(2) . ? Co4A C42A 2.057(2) . ? Co4A C45A 2.066(2) . ? Co4A C43A 2.066(2) . ? Co4A C41A 2.071(3) . ? Co4A C10A 2.095(2) . ? Co4A B7A 2.160(3) . ? Co4A B6A 2.167(3) . ? Co4A B3A 2.216(3) . ? Co4A B2A 2.217(3) . ? C1A B3A 1.528(4) . ? C1A B2A 1.537(3) . ? C1A B5A 1.746(4) . ? C1A H1A 0.94(2) . ? B2A B9A 1.796(4) . ? B2A B6A 1.823(4) . ? B2A B5A 2.004(4) . ? B2A H2A 1.10(2) . ? B3A B8A 1.808(4) . ? B3A B7A 1.826(4) . ? B3A B5A 2.027(4) . ? B3A H3A 1.02(2) . ? B5A B11A 1.798(4) . ? B5A B8A 1.914(4) . ? B5A B9A 1.934(4) . ? B5A H5A 1.04(2) . ? B6A C10A 1.686(3) . ? B6A B9A 1.758(4) . ? B6A B12A 1.767(4) . ? B6A H6A 1.04(2) . ? B7A C10A 1.691(4) . ? B7A B13A 1.766(4) . ? B7A B8A 1.767(4) . ? B7A H7A 1.07(2) . ? B8A B13A 1.746(4) . ? B8A B11A 1.754(4) . ? B8A H8A 1.10(2) . ? B9A B12A 1.729(4) . ? B9A B11A 1.761(4) . ? B9A H9A 1.05(2) . ? C10A B13A 1.724(4) . ? C10A B12A 1.725(4) . ? C10A H10A 0.95(2) . ? B11A B13A 1.782(4) . ? B11A B12A 1.790(4) . ? B11A H11A 1.10(3) . ? B12A B13A 1.758(4) . ? B12A H12A 1.08(2) . ? B13A H13A 1.07(2) . ? C41A C45A 1.412(3) . ? C41A C42A 1.426(3) . ? C41A H41A 1.0000 . ? C42A C43A 1.412(4) . ? C42A H42A 1.0000 . ? C43A C44A 1.419(4) . ? C43A H43A 1.0000 . ? C44A C45A 1.430(3) . ? C44A H44A 1.0000 . ? C45A H45A 1.0000 . ? Co4B C1B 2.032(2) . ? Co4B C41B 2.047(3) . ? Co4B C44B 2.058(2) . ? Co4B C42B 2.061(3) . ? Co4B C43B 2.062(3) . ? Co4B C45B 2.064(3) . ? Co4B C10B 2.082(2) . ? Co4B B7B 2.142(3) . ? Co4B B6B 2.163(3) . ? Co4B B3B 2.211(3) . ? Co4B B2B 2.215(3) . ? C1B B3B 1.526(4) . ? C1B B2B 1.530(4) . ? C1B B5B 1.749(4) . ? C1B H1B 0.92(2) . ? B2B B9B 1.803(4) . ? B2B B6B 1.818(4) . ? B2B B5B 2.022(4) . ? B2B H2B 1.13(2) . ? B3B B8B 1.802(4) . ? B3B B7B 1.820(4) . ? B3B B5B 2.022(4) . ? B3B H3B 1.11(2) . ? B5B B11B 1.803(4) . ? B5B B8B 1.919(4) . ? B5B B9B 1.925(4) . ? B5B H5B 1.07(2) . ? B6B C10B 1.694(4) . ? B6B B9B 1.752(4) . ? B6B B12B 1.769(4) . ? B6B H6B 1.07(2) . ? B7B C10B 1.684(4) . ? B7B B13B 1.753(4) . ? B7B B8B 1.766(4) . ? B7B H7B 1.07(2) . ? B8B B13B 1.744(4) . ? B8B B11B 1.770(4) . ? B8B H8B 1.12(2) . ? B9B B12B 1.748(4) . ? B9B B11B 1.768(4) . ? B9B H9B 1.07(2) . ? C10B B12B 1.720(4) . ? C10B B13B 1.727(4) . ? C10B H10B 0.98(2) . ? B11B B13B 1.783(4) . ? B11B B12B 1.784(4) . ? B11B H11B 1.10(3) . ? B12B B13B 1.763(4) . ? B12B H12B 1.10(2) . ? B13B H13B 1.07(2) . ? C41B C45B 1.415(4) . ? C41B C42B 1.417(4) . ? C41B H41B 1.0000 . ? C42B C43B 1.406(4) . ? C42B H42B 1.0000 . ? C43B C44B 1.415(4) . ? C43B H43B 1.0000 . ? C44B C45B 1.411(3) . ? C44B H44B 1.0000 . ? C45B H45B 1.0000 . ? Co4C C1C 2.025(2) . ? Co4C C41C 2.036(3) . ? Co4C C42C 2.036(3) . ? Co4C C44C 2.047(3) . ? Co4C C43C 2.053(3) . ? Co4C C45C 2.065(3) . ? Co4C C10C 2.093(2) . ? Co4C B7C 2.147(3) . ? Co4C B6C 2.170(3) . ? Co4C B3C 2.199(3) . ? Co4C B2C 2.222(3) . ? C1C B2C 1.530(4) . ? C1C B3C 1.531(4) . ? C1C B5C 1.744(4) . ? C1C H1C 0.91(2) . ? B2C B9C 1.810(4) . ? B2C B6C 1.825(4) . ? B2C B5C 2.038(4) . ? B2C H2C 1.10(2) . ? B3C B8C 1.801(4) . ? B3C B7C 1.818(4) . ? B3C B5C 2.013(4) . ? B3C H3C 1.13(2) . ? B5C B11C 1.791(4) . ? B5C B9C 1.916(4) . ? B5C B8C 1.928(4) . ? B5C H5C 1.07(2) . ? B6C C10C 1.685(4) . ? B6C B12C 1.760(4) . ? B6C B9C 1.765(4) . ? B6C H6C 1.08(2) . ? B7C C10C 1.691(4) . ? B7C B8C 1.753(4) . ? B7C B13C 1.760(4) . ? B7C H7C 1.09(2) . ? B8C B13C 1.731(4) . ? B8C B11C 1.762(4) . ? B8C H8C 1.10(2) . ? B9C B12C 1.744(4) . ? B9C B11C 1.751(4) . ? B9C H9C 1.04(2) . ? C10C B13C 1.720(4) . ? C10C B12C 1.722(4) . ? C10C H10C 0.96(2) . ? B11C B12C 1.776(4) . ? B11C B13C 1.795(4) . ? B11C H11C 1.08(3) . ? B12C B13C 1.765(4) . ? B12C H12C 1.01(2) . ? B13C H13C 1.04(2) . ? C41C C45C 1.343(5) . ? C41C C42C 1.395(5) . ? C41C H41C 1.0000 . ? C42C C43C 1.438(5) . ? C42C H42C 1.0000 . ? C43C C44C 1.415(4) . ? C43C H43C 1.0000 . ? C44C C45C 1.358(4) . ? C44C H44C 1.0000 . ? C45C H45C 1.0000 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C1A Co4A C44A 158.78(10) . . ? C1A Co4A C42A 92.00(10) . . ? C44A Co4A C42A 67.58(11) . . ? C1A Co4A C45A 137.63(10) . . ? C44A Co4A C45A 40.62(10) . . ? C42A Co4A C45A 67.42(11) . . ? C1A Co4A C43A 119.49(10) . . ? C44A Co4A C43A 40.28(11) . . ? C42A Co4A C43A 40.04(10) . . ? C45A Co4A C43A 67.73(10) . . ? C1A Co4A C41A 100.75(10) . . ? C44A Co4A C41A 67.84(10) . . ? C42A Co4A C41A 40.42(10) . . ? C45A Co4A C41A 39.91(10) . . ? C43A Co4A C41A 67.76(10) . . ? C1A Co4A C10A 104.99(10) . . ? C44A Co4A C10A 93.89(10) . . ? C42A Co4A C10A 158.94(10) . . ? C45A Co4A C10A 105.48(10) . . ? C43A Co4A C10A 119.04(10) . . ? C41A Co4A C10A 142.75(10) . . ? C1A Co4A B7A 86.31(10) . . ? C44A Co4A B7A 100.13(11) . . ? C42A Co4A B7A 124.15(11) . . ? C45A Co4A B7A 136.02(11) . . ? C43A Co4A B7A 94.81(11) . . ? C41A Co4A B7A 162.51(11) . . ? C10A Co4A B7A 46.80(10) . . ? C1A Co4A B6A 86.72(10) . . ? C44A Co4A B6A 113.70(11) . . ? C42A Co4A B6A 149.33(10) . . ? C45A Co4A B6A 93.40(10) . . ? C43A Co4A B6A 153.79(11) . . ? C41A Co4A B6A 109.82(10) . . ? C10A Co4A B6A 46.56(10) . . ? B7A Co4A B6A 86.38(11) . . ? C1A Co4A B3A 41.92(10) . . ? C44A Co4A B3A 131.84(11) . . ? C42A Co4A B3A 97.53(11) . . ? C45A Co4A B3A 164.57(10) . . ? C43A Co4A B3A 98.77(11) . . ? C41A Co4A B3A 129.25(10) . . ? C10A Co4A B3A 87.39(10) . . ? B7A Co4A B3A 49.32(11) . . ? B6A Co4A B3A 101.72(11) . . ? C1A Co4A B2A 42.18(9) . . ? C44A Co4A B2A 151.48(10) . . ? C42A Co4A B2A 114.41(10) . . ? C45A Co4A B2A 111.93(10) . . ? C43A Co4A B2A 153.94(11) . . ? C41A Co4A B2A 94.96(10) . . ? C10A Co4A B2A 86.64(10) . . ? B7A Co4A B2A 100.87(11) . . ? B6A Co4A B2A 49.12(10) . . ? B3A Co4A B2A 76.68(10) . . ? B3A C1A B2A 127.6(2) . . ? B3A C1A B5A 76.16(17) . . ? B2A C1A B5A 74.94(17) . . ? B3A C1A Co4A 75.68(14) . . ? B2A C1A Co4A 75.53(14) . . ? B5A C1A Co4A 111.38(15) . . ? B3A C1A H1A 113.3(15) . . ? B2A C1A H1A 119.2(15) . . ? B5A C1A H1A 124.6(15) . . ? Co4A C1A H1A 124.0(15) . . ? C1A B2A B9A 115.6(2) . . ? C1A B2A B6A 117.8(2) . . ? B9A B2A B6A 58.12(15) . . ? C1A B2A B5A 57.27(15) . . ? B9A B2A B5A 60.89(14) . . ? B6A B2A B5A 100.18(17) . . ? C1A B2A Co4A 62.28(13) . . ? B9A B2A Co4A 109.04(15) . . ? B6A B2A Co4A 64.01(12) . . ? B5A B2A Co4A 95.20(13) . . ? C1A B2A H2A 120.3(12) . . ? B9A B2A H2A 113.7(13) . . ? B6A B2A H2A 115.8(11) . . ? B5A B2A H2A 133.1(13) . . ? Co4A B2A H2A 126.6(13) . . ? C1A B3A B8A 113.9(2) . . ? C1A B3A B7A 117.1(2) . . ? B8A B3A B7A 58.18(15) . . ? C1A B3A B5A 56.78(15) . . ? B8A B3A B5A 59.55(15) . . ? B7A B3A B5A 98.86(18) . . ? C1A B3A Co4A 62.40(13) . . ? B8A B3A Co4A 108.52(16) . . ? B7A B3A Co4A 63.73(12) . . ? B5A B3A Co4A 94.60(14) . . ? C1A B3A H3A 118.7(13) . . ? B8A B3A H3A 116.1(13) . . ? B7A B3A H3A 118.4(13) . . ? B5A B3A H3A 132.9(13) . . ? Co4A B3A H3A 126.4(13) . . ? C1A B5A B11A 133.2(2) . . ? C1A B5A B8A 99.77(18) . . ? B11A B5A B8A 56.30(15) . . ? C1A B5A B9A 100.13(17) . . ? B11A B5A B9A 56.15(14) . . ? B8A B5A B9A 102.70(17) . . ? C1A B5A B2A 47.79(13) . . ? B11A B5A B2A 104.94(18) . . ? B8A B5A B2A 118.93(18) . . ? B9A B5A B2A 54.24(13) . . ? C1A B5A B3A 47.06(13) . . ? B11A B5A B3A 105.28(18) . . ? B8A B5A B3A 54.54(14) . . ? B9A B5A B3A 118.87(18) . . ? B2A B5A B3A 86.03(16) . . ? C1A B5A H5A 110.5(13) . . ? B11A B5A H5A 116.3(13) . . ? B8A B5A H5A 120.1(13) . . ? B9A B5A H5A 120.1(13) . . ? B2A B5A H5A 119.8(13) . . ? B3A B5A H5A 119.8(13) . . ? C10A B6A B9A 104.29(19) . . ? C10A B6A B12A 59.90(16) . . ? B9A B6A B12A 58.75(15) . . ? C10A B6A B2A 115.01(19) . . ? B9A B6A B2A 60.20(15) . . ? B12A B6A B2A 113.20(19) . . ? C10A B6A Co4A 64.48(12) . . ? B9A B6A Co4A 112.82(16) . . ? B12A B6A Co4A 116.84(16) . . ? B2A B6A Co4A 66.87(12) . . ? C10A B6A H6A 122.7(13) . . ? B9A B6A H6A 124.1(13) . . ? B12A B6A H6A 120.0(13) . . ? B2A B6A H6A 114.9(13) . . ? Co4A B6A H6A 113.7(13) . . ? C10A B7A B13A 59.78(16) . . ? C10A B7A B8A 104.5(2) . . ? B13A B7A B8A 59.25(17) . . ? C10A B7A B3A 115.8(2) . . ? B13A B7A B3A 114.1(2) . . ? B8A B7A B3A 60.39(16) . . ? C10A B7A Co4A 64.60(12) . . ? B13A B7A Co4A 116.88(17) . . ? B8A B7A Co4A 112.65(17) . . ? B3A B7A Co4A 66.95(13) . . ? C10A B7A H7A 121.9(13) . . ? B13A B7A H7A 121.2(13) . . ? B8A B7A H7A 125.7(13) . . ? B3A B7A H7A 113.7(13) . . ? Co4A B7A H7A 111.9(13) . . ? B13A B8A B11A 61.21(16) . . ? B13A B8A B7A 60.34(17) . . ? B11A B8A B7A 107.7(2) . . ? B13A B8A B3A 116.0(2) . . ? B11A B8A B3A 117.4(2) . . ? B7A B8A B3A 61.43(16) . . ? B13A B8A B5A 107.39(19) . . ? B11A B8A B5A 58.53(15) . . ? B7A B8A B5A 105.42(19) . . ? B3A B8A B5A 65.91(15) . . ? B13A B8A H8A 119.2(13) . . ? B11A B8A H8A 122.1(13) . . ? B7A B8A H8A 121.5(13) . . ? B3A B8A H8A 112.1(13) . . ? B5A B8A H8A 125.2(13) . . ? B12A B9A B6A 60.87(16) . . ? B12A B9A B11A 61.71(16) . . ? B6A B9A B11A 108.2(2) . . ? B12A B9A B2A 116.4(2) . . ? B6A B9A B2A 61.69(15) . . ? B11A B9A B2A 116.1(2) . . ? B12A B9A B5A 107.55(19) . . ? B6A B9A B5A 105.33(18) . . ? B11A B9A B5A 58.02(14) . . ? B2A B9A B5A 64.87(15) . . ? B12A B9A H9A 123.7(13) . . ? B6A B9A H9A 122.6(13) . . ? B11A B9A H9A 123.6(13) . . ? B2A B9A H9A 108.8(13) . . ? B5A B9A H9A 121.4(13) . . ? B6A C10A B7A 122.58(19) . . ? B6A C10A B13A 115.47(19) . . ? B7A C10A B13A 62.27(17) . . ? B6A C10A B12A 62.38(15) . . ? B7A C10A B12A 115.44(19) . . ? B13A C10A B12A 61.30(16) . . ? B6A C10A Co4A 68.97(12) . . ? B7A C10A Co4A 68.61(13) . . ? B13A C10A Co4A 122.40(17) . . ? B12A C10A Co4A 122.73(15) . . ? B6A C10A H10A 115.5(15) . . ? B7A C10A H10A 114.0(15) . . ? B13A C10A H10A 116.5(15) . . ? B12A C10A H10A 117.3(15) . . ? Co4A C10A H10A 109.5(15) . . ? B8A B11A B9A 117.5(2) . . ? B8A B11A B13A 59.18(16) . . ? B9A B11A B13A 108.4(2) . . ? B8A B11A B12A 109.2(2) . . ? B9A B11A B12A 58.27(15) . . ? B13A B11A B12A 58.96(16) . . ? B8A B11A B5A 65.17(16) . . ? B9A B11A B5A 65.83(16) . . ? B13A B11A B5A 111.0(2) . . ? B12A B11A B5A 111.0(2) . . ? B8A B11A H11A 116.7(12) . . ? B9A B11A H11A 118.2(13) . . ? B13A B11A H11A 123.5(13) . . ? B12A B11A H11A 124.2(12) . . ? B5A B11A H11A 115.9(12) . . ? C10A B12A B9A 103.86(19) . . ? C10A B12A B13A 59.31(16) . . ? B9A B12A B13A 111.0(2) . . ? C10A B12A B6A 57.72(14) . . ? B9A B12A B6A 60.37(15) . . ? B13A B12A B6A 109.7(2) . . ? C10A B12A B11A 101.58(19) . . ? B9A B12A B11A 60.02(16) . . ? B13A B12A B11A 60.29(16) . . ? B6A B12A B11A 106.51(19) . . ? C10A B12A H12A 118.9(12) . . ? B9A B12A H12A 127.5(12) . . ? B13A B12A H12A 116.3(13) . . ? B6A B12A H12A 118.9(13) . . ? B11A B12A H12A 130.2(13) . . ? C10A B13A B8A 104.0(2) . . ? C10A B13A B12A 59.39(16) . . ? B8A B13A B12A 111.1(2) . . ? C10A B13A B7A 57.95(15) . . ? B8A B13A B7A 60.42(17) . . ? B12A B13A B7A 110.1(2) . . ? C10A B13A B11A 101.97(19) . . ? B8A B13A B11A 59.61(16) . . ? B12A B13A B11A 60.75(16) . . ? B7A B13A B11A 106.5(2) . . ? C10A B13A H13A 121.7(13) . . ? B8A B13A H13A 126.9(14) . . ? B12A B13A H13A 114.6(14) . . ? B7A B13A H13A 122.6(13) . . ? B11A B13A H13A 125.9(13) . . ? C45A C41A C42A 107.5(2) . . ? C45A C41A Co4A 69.85(14) . . ? C42A C41A Co4A 69.26(14) . . ? C45A C41A H41A 126.3 . . ? C42A C41A H41A 126.3 . . ? Co4A C41A H41A 126.3 . . ? C43A C42A C41A 108.7(2) . . ? C43A C42A Co4A 70.34(14) . . ? C41A C42A Co4A 70.32(14) . . ? C43A C42A H42A 125.6 . . ? C41A C42A H42A 125.6 . . ? Co4A C42A H42A 125.6 . . ? C42A C43A C44A 107.8(2) . . ? C42A C43A Co4A 69.62(14) . . ? C44A C43A Co4A 69.41(13) . . ? C42A C43A H43A 126.1 . . ? C44A C43A H43A 126.1 . . ? Co4A C43A H43A 126.1 . . ? C43A C44A C45A 107.8(2) . . ? C43A C44A Co4A 70.31(14) . . ? C45A C44A Co4A 70.12(13) . . ? C43A C44A H44A 126.1 . . ? C45A C44A H44A 126.1 . . ? Co4A C44A H44A 126.1 . . ? C41A C45A C44A 108.2(2) . . ? C41A C45A Co4A 70.23(14) . . ? C44A C45A Co4A 69.26(14) . . ? C41A C45A H45A 125.9 . . ? C44A C45A H45A 125.9 . . ? Co4A C45A H45A 125.9 . . ? C1B Co4B C41B 157.15(11) . . ? C1B Co4B C44B 91.92(10) . . ? C41B Co4B C44B 67.32(11) . . ? C1B Co4B C42B 141.04(11) . . ? C41B Co4B C42B 40.33(11) . . ? C44B Co4B C42B 67.41(11) . . ? C1B Co4B C43B 103.44(11) . . ? C41B Co4B C43B 67.26(11) . . ? C44B Co4B C43B 40.18(11) . . ? C42B Co4B C43B 39.86(11) . . ? C1B Co4B C45B 117.23(10) . . ? C41B Co4B C45B 40.26(11) . . ? C44B Co4B C45B 40.04(10) . . ? C42B Co4B C45B 67.77(11) . . ? C43B Co4B C45B 67.47(10) . . ? C1B Co4B C10B 105.23(10) . . ? C41B Co4B C10B 94.03(10) . . ? C44B Co4B C10B 160.40(10) . . ? C42B Co4B C10B 102.69(11) . . ? C43B Co4B C10B 139.21(11) . . ? C45B Co4B C10B 121.16(10) . . ? C1B Co4B B7B 86.42(10) . . ? C41B Co4B B7B 98.31(11) . . ? C44B Co4B B7B 126.94(11) . . ? C42B Co4B B7B 132.50(12) . . ? C43B Co4B B7B 162.88(11) . . ? C45B Co4B B7B 95.63(11) . . ? C10B Co4B B7B 46.99(11) . . ? C1B Co4B B6B 86.29(10) . . ? C41B Co4B B6B 116.19(11) . . ? C44B Co4B B6B 146.15(11) . . ? C42B Co4B B6B 93.43(11) . . ? C43B Co4B B6B 107.61(11) . . ? C45B Co4B B6B 156.44(11) . . ? C10B Co4B B6B 46.99(10) . . ? B7B Co4B B6B 86.73(11) . . ? C1B Co4B B3B 41.90(10) . . ? C41B Co4B B3B 129.21(12) . . ? C44B Co4B B3B 99.40(11) . . ? C42B Co4B B3B 165.01(11) . . ? C43B Co4B B3B 132.61(11) . . ? C45B Co4B B3B 97.65(11) . . ? C10B Co4B B3B 87.64(10) . . ? B7B Co4B B3B 49.40(11) . . ? B6B Co4B B3B 101.56(11) . . ? C1B Co4B B2B 41.96(10) . . ? C41B Co4B B2B 154.08(12) . . ? C44B Co4B B2B 112.07(10) . . ? C42B Co4B B2B 114.19(11) . . ? C43B Co4B B2B 95.19(11) . . ? C45B Co4B B2B 151.03(11) . . ? C10B Co4B B2B 87.30(10) . . ? B7B Co4B B2B 101.40(11) . . ? B6B Co4B B2B 49.06(10) . . ? B3B Co4B B2B 76.69(10) . . ? B3B C1B B2B 127.9(2) . . ? B3B C1B B5B 75.90(17) . . ? B2B C1B B5B 75.80(17) . . ? B3B C1B Co4B 75.34(14) . . ? B2B C1B Co4B 75.44(14) . . ? B5B C1B Co4B 111.10(15) . . ? B3B C1B H1B 115.2(15) . . ? B2B C1B H1B 116.8(15) . . ? B5B C1B H1B 126.5(15) . . ? Co4B C1B H1B 122.4(15) . . ? C1B B2B B9B 114.7(2) . . ? C1B B2B B6B 117.7(2) . . ? B9B B2B B6B 57.87(15) . . ? C1B B2B B5B 56.99(15) . . ? B9B B2B B5B 60.11(15) . . ? B6B B2B B5B 99.33(17) . . ? C1B B2B Co4B 62.60(13) . . ? B9B B2B Co4B 108.52(16) . . ? B6B B2B Co4B 63.96(12) . . ? B5B B2B Co4B 94.81(14) . . ? C1B B2B H2B 120.9(12) . . ? B9B B2B H2B 114.2(12) . . ? B6B B2B H2B 115.4(12) . . ? B5B B2B H2B 134.2(12) . . ? Co4B B2B H2B 126.3(12) . . ? C1B B3B B8B 114.6(2) . . ? C1B B3B B7B 117.1(2) . . ? B8B B3B B7B 58.37(15) . . ? C1B B3B B5B 57.03(15) . . ? B8B B3B B5B 59.93(15) . . ? B7B B3B B5B 98.95(18) . . ? C1B B3B Co4B 62.76(13) . . ? B8B B3B Co4B 108.83(16) . . ? B7B B3B Co4B 63.31(12) . . ? B5B B3B Co4B 94.94(14) . . ? C1B B3B H3B 119.8(12) . . ? B8B B3B H3B 115.4(12) . . ? B7B B3B H3B 116.6(12) . . ? B5B B3B H3B 134.6(12) . . ? Co4B B3B H3B 125.2(12) . . ? C1B B5B B11B 133.0(2) . . ? C1B B5B B8B 99.68(18) . . ? B11B B5B B8B 56.68(15) . . ? C1B B5B B9B 99.68(17) . . ? B11B B5B B9B 56.53(15) . . ? B8B B5B B9B 103.49(17) . . ? C1B B5B B2B 47.21(13) . . ? B11B B5B B2B 105.20(18) . . ? B8B B5B B2B 119.04(18) . . ? B9B B5B B2B 54.29(14) . . ? C1B B5B B3B 47.07(13) . . ? B11B B5B B3B 105.24(18) . . ? B8B B5B B3B 54.34(14) . . ? B9B B5B B3B 118.77(18) . . ? B2B B5B B3B 85.56(16) . . ? C1B B5B H5B 112.8(13) . . ? B11B B5B H5B 114.2(13) . . ? B8B B5B H5B 119.2(13) . . ? B9B B5B H5B 118.7(13) . . ? B2B B5B H5B 120.8(13) . . ? B3B B5B H5B 121.6(13) . . ? C10B B6B B9B 104.64(19) . . ? C10B B6B B12B 59.50(16) . . ? B9B B6B B12B 59.52(16) . . ? C10B B6B B2B 115.30(19) . . ? B9B B6B B2B 60.62(16) . . ? B12B B6B B2B 114.2(2) . . ? C10B B6B Co4B 63.99(12) . . ? B9B B6B Co4B 112.90(16) . . ? B12B B6B Co4B 116.18(17) . . ? B2B B6B Co4B 66.98(13) . . ? C10B B6B H6B 121.1(12) . . ? B9B B6B H6B 124.4(13) . . ? B12B B6B H6B 118.4(13) . . ? B2B B6B H6B 116.2(13) . . ? Co4B B6B H6B 114.5(13) . . ? C10B B7B B13B 60.26(16) . . ? C10B B7B B8B 105.3(2) . . ? B13B B7B B8B 59.42(16) . . ? C10B B7B B3B 116.05(19) . . ? B13B B7B B3B 114.2(2) . . ? B8B B7B B3B 60.31(16) . . ? C10B B7B Co4B 64.63(12) . . ? B13B B7B Co4B 117.49(18) . . ? B8B B7B Co4B 113.38(17) . . ? B3B B7B Co4B 67.29(13) . . ? C10B B7B H7B 122.0(13) . . ? B13B B7B H7B 115.2(13) . . ? B8B B7B H7B 120.9(13) . . ? B3B B7B H7B 116.5(13) . . ? Co4B B7B H7B 117.7(13) . . ? B13B B8B B7B 59.91(17) . . ? B13B B8B B11B 60.96(17) . . ? B7B B8B B11B 106.8(2) . . ? B13B B8B B3B 115.5(2) . . ? B7B B8B B3B 61.32(16) . . ? B11B B8B B3B 116.8(2) . . ? B13B B8B B5B 107.0(2) . . ? B7B B8B B5B 104.88(18) . . ? B11B B8B B5B 58.34(15) . . ? B3B B8B B5B 65.73(15) . . ? B13B B8B H8B 123.3(13) . . ? B7B B8B H8B 120.1(12) . . ? B11B B8B H8B 126.8(13) . . ? B3B B8B H8B 107.3(13) . . ? B5B B8B H8B 123.9(12) . . ? B12B B9B B6B 60.73(16) . . ? B12B B9B B11B 60.99(16) . . ? B6B B9B B11B 107.9(2) . . ? B12B B9B B2B 116.1(2) . . ? B6B B9B B2B 61.51(16) . . ? B11B B9B B2B 116.8(2) . . ? B12B B9B B5B 107.10(19) . . ? B6B B9B B5B 105.59(18) . . ? B11B B9B B5B 58.26(15) . . ? B2B B9B B5B 65.60(15) . . ? B12B B9B H9B 118.7(13) . . ? B6B B9B H9B 121.2(13) . . ? B11B B9B H9B 121.9(13) . . ? B2B B9B H9B 112.9(13) . . ? B5B B9B H9B 125.6(13) . . ? B7B C10B B6B 122.05(19) . . ? B7B C10B B12B 115.22(19) . . ? B6B C10B B12B 62.43(16) . . ? B7B C10B B13B 61.84(16) . . ? B6B C10B B13B 115.44(19) . . ? B12B C10B B13B 61.54(16) . . ? B7B C10B Co4B 68.38(13) . . ? B6B C10B Co4B 69.02(12) . . ? B12B C10B Co4B 122.94(16) . . ? B13B C10B Co4B 122.02(16) . . ? B7B C10B H10B 113.1(14) . . ? B6B C10B H10B 118.6(14) . . ? B12B C10B H10B 115.7(14) . . ? B13B C10B H10B 112.7(14) . . ? Co4B C10B H10B 112.7(14) . . ? B9B B11B B8B 117.1(2) . . ? B9B B11B B13B 108.9(2) . . ? B8B B11B B13B 58.81(16) . . ? B9B B11B B12B 58.94(16) . . ? B8B B11B B12B 109.2(2) . . ? B13B B11B B12B 59.24(16) . . ? B9B B11B B5B 65.21(16) . . ? B8B B11B B5B 64.98(16) . . ? B13B B11B B5B 110.6(2) . . ? B12B B11B B5B 111.0(2) . . ? B9B B11B H11B 119.1(13) . . ? B8B B11B H11B 118.1(13) . . ? B13B B11B H11B 120.2(13) . . ? B12B B11B H11B 120.5(13) . . ? B5B B11B H11B 120.4(13) . . ? C10B B12B B9B 103.72(19) . . ? C10B B12B B13B 59.43(16) . . ? B9B B12B B13B 110.8(2) . . ? C10B B12B B6B 58.07(15) . . ? B9B B12B B6B 59.75(16) . . ? B13B B12B B6B 109.9(2) . . ? C10B B12B B11B 102.0(2) . . ? B9B B12B B11B 60.08(16) . . ? B13B B12B B11B 60.33(17) . . ? B6B B12B B11B 106.42(19) . . ? C10B B12B H12B 118.9(13) . . ? B9B B12B H12B 127.9(13) . . ? B13B B12B H12B 116.0(13) . . ? B6B B12B H12B 119.5(13) . . ? B11B B12B H12B 129.6(13) . . ? C10B B13B B8B 104.45(19) . . ? C10B B13B B7B 57.90(16) . . ? B8B B13B B7B 60.67(16) . . ? C10B B13B B12B 59.03(16) . . ? B8B B13B B12B 111.3(2) . . ? B7B B13B B12B 109.7(2) . . ? C10B B13B B11B 101.77(19) . . ? B8B B13B B11B 60.23(16) . . ? B7B B13B B11B 106.8(2) . . ? B12B B13B B11B 60.42(16) . . ? C10B B13B H13B 120.6(13) . . ? B8B B13B H13B 124.9(13) . . ? B7B B13B H13B 118.5(13) . . ? B12B B13B H13B 118.1(13) . . ? B11B B13B H13B 129.2(13) . . ? C45B C41B C42B 108.6(2) . . ? C45B C41B Co4B 70.50(14) . . ? C42B C41B Co4B 70.37(15) . . ? C45B C41B H41B 125.7 . . ? C42B C41B H41B 125.7 . . ? Co4B C41B H41B 125.7 . . ? C43B C42B C41B 107.5(2) . . ? C43B C42B Co4B 70.08(15) . . ? C41B C42B Co4B 69.30(15) . . ? C43B C42B H42B 126.3 . . ? C41B C42B H42B 126.3 . . ? Co4B C42B H42B 126.3 . . ? C42B C43B C44B 108.3(2) . . ? C42B C43B Co4B 70.06(15) . . ? C44B C43B Co4B 69.77(14) . . ? C42B C43B H43B 125.9 . . ? C44B C43B H43B 125.9 . . ? Co4B C43B H43B 125.9 . . ? C45B C44B C43B 108.3(2) . . ? C45B C44B Co4B 70.20(14) . . ? C43B C44B Co4B 70.05(14) . . ? C45B C44B H44B 125.8 . . ? C43B C44B H44B 125.8 . . ? Co4B C44B H44B 125.8 . . ? C44B C45B C41B 107.3(2) . . ? C44B C45B Co4B 69.76(14) . . ? C41B C45B Co4B 69.24(14) . . ? C44B C45B H45B 126.4 . . ? C41B C45B H45B 126.4 . . ? Co4B C45B H45B 126.4 . . ? C1C Co4C C41C 98.53(13) . . ? C1C Co4C C42C 95.16(11) . . ? C41C Co4C C42C 40.06(13) . . ? C1C Co4C C44C 161.47(11) . . ? C41C Co4C C44C 64.70(13) . . ? C42C Co4C C44C 67.07(12) . . ? C1C Co4C C43C 127.72(13) . . ? C41C Co4C C43C 67.38(12) . . ? C42C Co4C C43C 41.19(13) . . ? C44C Co4C C43C 40.38(13) . . ? C1C Co4C C45C 130.74(13) . . ? C41C Co4C C45C 38.23(13) . . ? C42C Co4C C45C 66.64(13) . . ? C44C Co4C C45C 38.57(12) . . ? C43C Co4C C45C 67.19(12) . . ? C1C Co4C C10C 104.94(10) . . ? C41C Co4C C10C 146.83(14) . . ? C42C Co4C C10C 154.03(13) . . ? C44C Co4C C10C 93.59(11) . . ? C43C Co4C C10C 112.91(12) . . ? C45C Co4C C10C 109.42(12) . . ? C1C Co4C B7C 86.84(11) . . ? C41C Co4C B7C 159.26(12) . . ? C42C Co4C B7C 119.78(14) . . ? C44C Co4C B7C 106.22(13) . . ? C43C Co4C B7C 93.46(11) . . ? C45C Co4C B7C 142.32(13) . . ? C10C Co4C B7C 46.98(10) . . ? C1C Co4C B6C 85.96(10) . . ? C41C Co4C B6C 113.78(13) . . ? C42C Co4C B6C 153.75(14) . . ? C44C Co4C B6C 107.53(12) . . ? C43C Co4C B6C 146.29(13) . . ? C45C Co4C B6C 92.85(12) . . ? C10C Co4C B6C 46.53(10) . . ? B7C Co4C B6C 86.47(11) . . ? C1C Co4C B3C 42.27(10) . . ? C41C Co4C B3C 125.49(14) . . ? C42C Co4C B3C 97.07(12) . . ? C44C Co4C B3C 141.06(13) . . ? C43C Co4C B3C 104.24(12) . . ? C45C Co4C B3C 162.99(13) . . ? C10C Co4C B3C 87.34(10) . . ? B7C Co4C B3C 49.43(11) . . ? B6C Co4C B3C 101.16(11) . . ? C1C Co4C B2C 41.90(10) . . ? C41C Co4C B2C 95.19(12) . . ? C42C Co4C B2C 118.75(13) . . ? C44C Co4C B2C 141.89(13) . . ? C43C Co4C B2C 159.84(13) . . ? C45C Co4C B2C 105.83(12) . . ? C10C Co4C B2C 87.20(11) . . ? B7C Co4C B2C 101.97(11) . . ? B6C Co4C B2C 49.07(10) . . ? B3C Co4C B2C 77.05(11) . . ? B2C C1C B3C 128.2(2) . . ? B2C C1C B5C 76.70(18) . . ? B3C C1C B5C 75.51(18) . . ? B2C C1C Co4C 75.99(15) . . ? B3C C1C Co4C 74.96(15) . . ? B5C C1C Co4C 111.56(15) . . ? B2C C1C H1C 116.2(16) . . ? B3C C1C H1C 115.6(16) . . ? B5C C1C H1C 124.3(16) . . ? Co4C C1C H1C 124.1(16) . . ? C1C B2C B9C 113.4(2) . . ? C1C B2C B6C 116.8(2) . . ? B9C B2C B6C 58.09(16) . . ? C1C B2C B5C 56.39(15) . . ? B9C B2C B5C 59.38(15) . . ? B6C B2C B5C 98.54(18) . . ? C1C B2C Co4C 62.11(13) . . ? B9C B2C Co4C 108.41(16) . . ? B6C B2C Co4C 63.97(13) . . ? B5C B2C Co4C 94.07(14) . . ? C1C B2C H2C 120.4(13) . . ? B9C B2C H2C 113.5(13) . . ? B6C B2C H2C 118.3(13) . . ? B5C B2C H2C 131.3(13) . . ? Co4C B2C H2C 129.4(13) . . ? C1C B3C B8C 114.9(2) . . ? C1C B3C B7C 117.6(2) . . ? B8C B3C B7C 57.96(16) . . ? C1C B3C B5C 57.04(16) . . ? B8C B3C B5C 60.43(15) . . ? B7C B3C B5C 99.75(18) . . ? C1C B3C Co4C 62.78(14) . . ? B8C B3C Co4C 108.85(17) . . ? B7C B3C Co4C 63.81(12) . . ? B5C B3C Co4C 95.52(14) . . ? C1C B3C H3C 118.0(13) . . ? B8C B3C H3C 116.5(12) . . ? B7C B3C H3C 117.8(13) . . ? B5C B3C H3C 133.2(12) . . ? Co4C B3C H3C 124.9(12) . . ? C1C B5C B11C 132.8(2) . . ? C1C B5C B9C 99.48(18) . . ? B11C B5C B9C 56.24(15) . . ? C1C B5C B8C 99.86(18) . . ? B11C B5C B8C 56.41(15) . . ? B9C B5C B8C 102.93(18) . . ? C1C B5C B3C 47.44(14) . . ? B11C B5C B3C 105.11(18) . . ? B9C B5C B3C 118.79(18) . . ? B8C B5C B3C 54.33(15) . . ? C1C B5C B2C 46.91(14) . . ? B11C B5C B2C 104.96(18) . . ? B9C B5C B2C 54.37(14) . . ? B8C B5C B2C 118.65(18) . . ? B3C B5C B2C 85.65(16) . . ? C1C B5C H5C 111.0(13) . . ? B11C B5C H5C 116.2(13) . . ? B9C B5C H5C 118.0(13) . . ? B8C B5C H5C 122.0(13) . . ? B3C B5C H5C 121.7(13) . . ? B2C B5C H5C 118.4(13) . . ? C10C B6C B12C 59.94(16) . . ? C10C B6C B9C 104.78(19) . . ? B12C B6C B9C 59.31(17) . . ? C10C B6C B2C 116.0(2) . . ? B12C B6C B2C 114.4(2) . . ? B9C B6C B2C 60.55(16) . . ? C10C B6C Co4C 64.33(12) . . ? B12C B6C Co4C 116.63(17) . . ? B9C B6C Co4C 112.53(16) . . ? B2C B6C Co4C 66.96(13) . . ? C10C B6C H6C 117.2(13) . . ? B12C B6C H6C 116.8(13) . . ? B9C B6C H6C 127.3(13) . . ? B2C B6C H6C 118.9(13) . . ? Co4C B6C H6C 113.6(13) . . ? C10C B7C B8C 104.34(19) . . ? C10C B7C B13C 59.75(15) . . ? B8C B7C B13C 59.03(16) . . ? C10C B7C B3C 115.28(19) . . ? B8C B7C B3C 60.54(16) . . ? B13C B7C B3C 113.9(2) . . ? C10C B7C Co4C 64.82(12) . . ? B8C B7C Co4C 113.08(17) . . ? B13C B7C Co4C 117.24(17) . . ? B3C B7C Co4C 66.76(13) . . ? C10C B7C H7C 119.8(13) . . ? B8C B7C H7C 126.0(12) . . ? B13C B7C H7C 118.6(13) . . ? B3C B7C H7C 117.0(13) . . ? Co4C B7C H7C 112.9(12) . . ? B13C B8C B7C 60.68(16) . . ? B13C B8C B11C 61.84(16) . . ? B7C B8C B11C 108.0(2) . . ? B13C B8C B3C 116.2(2) . . ? B7C B8C B3C 61.51(16) . . ? B11C B8C B3C 116.1(2) . . ? B13C B8C B5C 107.7(2) . . ? B7C B8C B5C 105.48(19) . . ? B11C B8C B5C 57.86(15) . . ? B3C B8C B5C 65.24(16) . . ? B13C B8C H8C 123.6(13) . . ? B7C B8C H8C 121.8(13) . . ? B11C B8C H8C 124.7(13) . . ? B3C B8C H8C 108.2(13) . . ? B5C B8C H8C 121.8(13) . . ? B12C B9C B11C 61.08(16) . . ? B12C B9C B6C 60.21(16) . . ? B11C B9C B6C 107.3(2) . . ? B12C B9C B2C 115.9(2) . . ? B11C B9C B2C 117.3(2) . . ? B6C B9C B2C 61.36(16) . . ? B12C B9C B5C 107.21(18) . . ? B11C B9C B5C 58.25(15) . . ? B6C B9C B5C 105.46(18) . . ? B2C B9C B5C 66.25(16) . . ? B12C B9C H9C 121.4(14) . . ? B11C B9C H9C 120.4(13) . . ? B6C B9C H9C 124.8(13) . . ? B2C B9C H9C 112.1(14) . . ? B5C B9C H9C 121.9(13) . . ? B6C C10C B7C 122.30(19) . . ? B6C C10C B13C 115.70(19) . . ? B7C C10C B13C 62.12(16) . . ? B6C C10C B12C 62.18(16) . . ? B7C C10C B12C 115.38(19) . . ? B13C C10C B12C 61.70(16) . . ? B6C C10C Co4C 69.14(13) . . ? B7C C10C Co4C 68.19(12) . . ? B13C C10C Co4C 122.12(16) . . ? B12C C10C Co4C 122.60(16) . . ? B6C C10C H10C 115.0(14) . . ? B7C C10C H10C 116.7(14) . . ? B13C C10C H10C 114.0(14) . . ? B12C C10C H10C 113.3(14) . . ? Co4C C10C H10C 113.6(14) . . ? B9C B11C B8C 117.8(2) . . ? B9C B11C B12C 59.26(17) . . ? B8C B11C B12C 108.7(2) . . ? B9C B11C B5C 65.51(16) . . ? B8C B11C B5C 65.72(16) . . ? B12C B11C B5C 111.5(2) . . ? B9C B11C B13C 109.5(2) . . ? B8C B11C B13C 58.23(16) . . ? B12C B11C B13C 59.25(16) . . ? B5C B11C B13C 111.1(2) . . ? B9C B11C H11C 119.0(13) . . ? B8C B11C H11C 116.6(13) . . ? B12C B11C H11C 123.0(13) . . ? B5C B11C H11C 117.5(13) . . ? B13C B11C H11C 121.4(12) . . ? C10C B12C B9C 104.13(19) . . ? C10C B12C B6C 57.89(15) . . ? B9C B12C B6C 60.48(16) . . ? C10C B12C B13C 59.09(15) . . ? B9C B12C B13C 111.22(19) . . ? B6C B12C B13C 109.76(19) . . ? C10C B12C B11C 101.90(19) . . ? B9C B12C B11C 59.66(16) . . ? B6C B12C B11C 106.5(2) . . ? B13C B12C B11C 60.92(16) . . ? C10C B12C H12C 121.7(14) . . ? B9C B12C H12C 125.2(14) . . ? B6C B12C H12C 120.0(14) . . ? B13C B12C H12C 117.2(14) . . ? B11C B12C H12C 127.8(14) . . ? C10C B13C B8C 104.1(2) . . ? C10C B13C B7C 58.13(15) . . ? B8C B13C B7C 60.29(16) . . ? C10C B13C B12C 59.21(15) . . ? B8C B13C B12C 110.7(2) . . ? B7C B13C B12C 109.8(2) . . ? C10C B13C B11C 101.20(19) . . ? B8C B13C B11C 59.93(16) . . ? B7C B13C B11C 106.2(2) . . ? B12C B13C B11C 59.83(16) . . ? C10C B13C H13C 121.4(13) . . ? B8C B13C H13C 123.5(13) . . ? B7C B13C H13C 116.9(13) . . ? B12C B13C H13C 120.4(13) . . ? B11C B13C H13C 130.4(13) . . ? C45C C41C C42C 110.7(3) . . ? C45C C41C Co4C 72.06(19) . . ? C42C C41C Co4C 69.98(17) . . ? C45C C41C H41C 124.6 . . ? C42C C41C H41C 124.6 . . ? Co4C C41C H41C 124.6 . . ? C41C C42C C43C 106.3(3) . . ? C41C C42C Co4C 69.96(17) . . ? C43C C42C Co4C 70.03(15) . . ? C41C C42C H42C 126.8 . . ? C43C C42C H42C 126.8 . . ? Co4C C42C H42C 126.8 . . ? C44C C43C C42C 104.5(3) . . ? C44C C43C Co4C 69.57(16) . . ? C42C C43C Co4C 68.78(16) . . ? C44C C43C H43C 127.7 . . ? C42C C43C H43C 127.7 . . ? Co4C C43C H43C 127.7 . . ? C45C C44C C43C 110.5(3) . . ? C45C C44C Co4C 71.45(18) . . ? C43C C44C Co4C 70.05(16) . . ? C45C C44C H44C 124.7 . . ? C43C C44C H44C 124.7 . . ? Co4C C44C H44C 124.7 . . ? C41C C45C C44C 108.0(3) . . ? C41C C45C Co4C 69.71(19) . . ? C44C C45C Co4C 69.99(18) . . ? C41C C45C H45C 126.0 . . ? C44C C45C H45C 126.0 . . ? Co4C C45C H45C 126.0 . . ? 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 C44A Co4A C1A B3A -83.7(3) . . . . ? C42A Co4A C1A B3A -99.06(15) . . . . ? C45A Co4A C1A B3A -156.93(16) . . . . ? C43A Co4A C1A B3A -68.41(17) . . . . ? C41A Co4A C1A B3A -138.82(15) . . . . ? C10A Co4A C1A B3A 68.37(15) . . . . ? B7A Co4A C1A B3A 25.03(15) . . . . ? B6A Co4A C1A B3A 111.62(15) . . . . ? B2A Co4A C1A B3A 135.7(2) . . . . ? C44A Co4A C1A B2A 140.6(3) . . . . ? C42A Co4A C1A B2A 125.26(15) . . . . ? C45A Co4A C1A B2A 67.39(19) . . . . ? C43A Co4A C1A B2A 155.91(14) . . . . ? C41A Co4A C1A B2A 85.50(15) . . . . ? C10A Co4A C1A B2A -67.32(15) . . . . ? B7A Co4A C1A B2A -110.65(15) . . . . ? B6A Co4A C1A B2A -24.07(15) . . . . ? B3A Co4A C1A B2A -135.7(2) . . . . ? C44A Co4A C1A B5A -152.3(2) . . . . ? C42A Co4A C1A B5A -167.65(16) . . . . ? C45A Co4A C1A B5A 134.48(16) . . . . ? C43A Co4A C1A B5A -137.00(15) . . . . ? C41A Co4A C1A B5A 152.59(15) . . . . ? C10A Co4A C1A B5A -0.22(17) . . . . ? B7A Co4A C1A B5A -43.55(16) . . . . ? B6A Co4A C1A B5A 43.03(16) . . . . ? B3A Co4A C1A B5A -68.59(18) . . . . ? B2A Co4A C1A B5A 67.09(18) . . . . ? B3A C1A B2A B9A 40.4(3) . . . . ? B5A C1A B2A B9A -18.3(2) . . . . ? Co4A C1A B2A B9A 99.02(19) . . . . ? B3A C1A B2A B6A -25.5(4) . . . . ? B5A C1A B2A B6A -84.2(2) . . . . ? Co4A C1A B2A B6A 33.18(19) . . . . ? B3A C1A B2A B5A 58.7(2) . . . . ? Co4A C1A B2A B5A 117.34(13) . . . . ? B3A C1A B2A Co4A -58.6(2) . . . . ? B5A C1A B2A Co4A -117.34(13) . . . . ? C44A Co4A B2A C1A -151.3(2) . . . . ? C42A Co4A B2A C1A -63.66(16) . . . . ? C45A Co4A B2A C1A -137.89(14) . . . . ? C43A Co4A B2A C1A -54.0(3) . . . . ? C41A Co4A B2A C1A -100.55(14) . . . . ? C10A Co4A B2A C1A 116.77(14) . . . . ? B7A Co4A B2A C1A 71.97(15) . . . . ? B6A Co4A B2A C1A 147.42(19) . . . . ? B3A Co4A B2A C1A 28.66(14) . . . . ? C1A Co4A B2A B9A -109.6(2) . . . . ? C44A Co4A B2A B9A 99.2(2) . . . . ? C42A Co4A B2A B9A -173.24(15) . . . . ? C45A Co4A B2A B9A 112.53(16) . . . . ? C43A Co4A B2A B9A -163.6(2) . . . . ? C41A Co4A B2A B9A 149.87(16) . . . . ? C10A Co4A B2A B9A 7.19(16) . . . . ? B7A Co4A B2A B9A -37.61(17) . . . . ? B6A Co4A B2A B9A 37.83(15) . . . . ? B3A Co4A B2A B9A -80.92(16) . . . . ? C1A Co4A B2A B6A -147.42(19) . . . . ? C44A Co4A B2A B6A 61.3(3) . . . . ? C42A Co4A B2A B6A 148.92(13) . . . . ? C45A Co4A B2A B6A 74.69(15) . . . . ? C43A Co4A B2A B6A 158.6(2) . . . . ? C41A Co4A B2A B6A 112.03(13) . . . . ? C10A Co4A B2A B6A -30.65(13) . . . . ? B7A Co4A B2A B6A -75.45(14) . . . . ? B3A Co4A B2A B6A -118.76(14) . . . . ? C1A Co4A B2A B5A -48.62(14) . . . . ? C44A Co4A B2A B5A 160.13(18) . . . . ? C42A Co4A B2A B5A -112.28(14) . . . . ? C45A Co4A B2A B5A 173.50(13) . . . . ? C43A Co4A B2A B5A -102.6(2) . . . . ? C41A Co4A B2A B5A -149.17(13) . . . . ? C10A Co4A B2A B5A 68.15(13) . . . . ? B7A Co4A B2A B5A 23.35(15) . . . . ? B6A Co4A B2A B5A 98.80(17) . . . . ? B3A Co4A B2A B5A -19.96(13) . . . . ? B2A C1A B3A B8A -40.6(3) . . . . ? B5A C1A B3A B8A 17.6(2) . . . . ? Co4A C1A B3A B8A -99.21(19) . . . . ? B2A C1A B3A B7A 24.5(4) . . . . ? B5A C1A B3A B7A 82.7(2) . . . . ? Co4A C1A B3A B7A -34.11(19) . . . . ? B2A C1A B3A B5A -58.2(2) . . . . ? Co4A C1A B3A B5A -116.77(14) . . . . ? B2A C1A B3A Co4A 58.6(2) . . . . ? B5A C1A B3A Co4A 116.77(13) . . . . ? C44A Co4A B3A C1A 151.12(15) . . . . ? C42A Co4A B3A C1A 84.57(15) . . . . ? C45A Co4A B3A C1A 97.0(4) . . . . ? C43A Co4A B3A C1A 125.02(15) . . . . ? C41A Co4A B3A C1A 56.65(18) . . . . ? C10A Co4A B3A C1A -115.99(14) . . . . ? B7A Co4A B3A C1A -146.2(2) . . . . ? B6A Co4A B3A C1A -71.43(15) . . . . ? B2A Co4A B3A C1A -28.82(14) . . . . ? C1A Co4A B3A B8A 107.9(2) . . . . ? C44A Co4A B3A B8A -100.96(19) . . . . ? C42A Co4A B3A B8A -167.51(16) . . . . ? C45A Co4A B3A B8A -155.1(3) . . . . ? C43A Co4A B3A B8A -127.06(17) . . . . ? C41A Co4A B3A B8A 164.57(15) . . . . ? C10A Co4A B3A B8A -8.07(17) . . . . ? B7A Co4A B3A B8A -38.24(16) . . . . ? B6A Co4A B3A B8A 36.49(18) . . . . ? B2A Co4A B3A B8A 79.09(17) . . . . ? C1A Co4A B3A B7A 146.2(2) . . . . ? C44A Co4A B3A B7A -62.72(18) . . . . ? C42A Co4A B3A B7A -129.27(14) . . . . ? C45A Co4A B3A B7A -116.9(4) . . . . ? C43A Co4A B3A B7A -88.82(14) . . . . ? C41A Co4A B3A B7A -157.19(14) . . . . ? C10A Co4A B3A B7A 30.17(14) . . . . ? B6A Co4A B3A B7A 74.73(14) . . . . ? B2A Co4A B3A B7A 117.34(15) . . . . ? C1A Co4A B3A B5A 48.54(14) . . . . ? C44A Co4A B3A B5A -160.34(13) . . . . ? C42A Co4A B3A B5A 133.11(13) . . . . ? C45A Co4A B3A B5A 145.5(3) . . . . ? C43A Co4A B3A B5A 173.56(13) . . . . ? C41A Co4A B3A B5A 105.19(15) . . . . ? C10A Co4A B3A B5A -67.45(13) . . . . ? B7A Co4A B3A B5A -97.62(17) . . . . ? B6A Co4A B3A B5A -22.89(15) . . . . ? B2A Co4A B3A B5A 19.71(13) . . . . ? B3A C1A B5A B11A -67.7(3) . . . . ? B2A C1A B5A B11A 68.1(3) . . . . ? Co4A C1A B5A B11A 0.6(3) . . . . ? B3A C1A B5A B8A -15.33(18) . . . . ? B2A C1A B5A B8A 120.43(19) . . . . ? Co4A C1A B5A B8A 52.96(19) . . . . ? B3A C1A B5A B9A -120.24(19) . . . . ? B2A C1A B5A B9A 15.51(17) . . . . ? Co4A C1A B5A B9A -51.96(19) . . . . ? B3A C1A B5A B2A -135.8(2) . . . . ? Co4A C1A B5A B2A -67.47(15) . . . . ? B2A C1A B5A B3A 135.8(2) . . . . ? Co4A C1A B5A B3A 68.29(16) . . . . ? B9A B2A B5A C1A 161.1(2) . . . . ? B6A B2A B5A C1A 116.6(2) . . . . ? Co4A B2A B5A C1A 52.15(13) . . . . ? C1A B2A B5A B11A -135.6(2) . . . . ? B9A B2A B5A B11A 25.50(18) . . . . ? B6A B2A B5A B11A -18.9(2) . . . . ? Co4A B2A B5A B11A -83.41(17) . . . . ? C1A B2A B5A B8A -76.1(2) . . . . ? B9A B2A B5A B8A 84.9(2) . . . . ? B6A B2A B5A B8A 40.5(2) . . . . ? Co4A B2A B5A B8A -24.0(2) . . . . ? C1A B2A B5A B9A -161.1(2) . . . . ? B6A B2A B5A B9A -44.43(16) . . . . ? Co4A B2A B5A B9A -108.92(15) . . . . ? C1A B2A B5A B3A -30.80(15) . . . . ? B9A B2A B5A B3A 130.27(18) . . . . ? B6A B2A B5A B3A 85.84(17) . . . . ? Co4A B2A B5A B3A 21.35(13) . . . . ? B8A B3A B5A C1A -161.3(2) . . . . ? B7A B3A B5A C1A -116.6(2) . . . . ? Co4A B3A B5A C1A -52.54(13) . . . . ? C1A B3A B5A B11A 135.6(2) . . . . ? B8A B3A B5A B11A -25.74(17) . . . . ? B7A B3A B5A B11A 19.0(2) . . . . ? Co4A B3A B5A B11A 83.07(17) . . . . ? C1A B3A B5A B8A 161.3(2) . . . . ? B7A B3A B5A B8A 44.71(16) . . . . ? Co4A B3A B5A B8A 108.81(16) . . . . ? C1A B3A B5A B9A 76.2(2) . . . . ? B8A B3A B5A B9A -85.2(2) . . . . ? B7A B3A B5A B9A -40.4(2) . . . . ? Co4A B3A B5A B9A 23.7(2) . . . . ? C1A B3A B5A B2A 31.20(15) . . . . ? B8A B3A B5A B2A -130.15(18) . . . . ? B7A B3A B5A B2A -85.44(17) . . . . ? Co4A B3A B5A B2A -21.34(13) . . . . ? C1A B2A B6A C10A 11.6(3) . . . . ? B9A B2A B6A C10A -92.7(2) . . . . ? B5A B2A B6A C10A -46.6(2) . . . . ? Co4A B2A B6A C10A 44.26(16) . . . . ? C1A B2A B6A B9A 104.3(2) . . . . ? B5A B2A B6A B9A 46.08(16) . . . . ? Co4A B2A B6A B9A 136.93(15) . . . . ? C1A B2A B6A B12A 77.9(3) . . . . ? B9A B2A B6A B12A -26.38(19) . . . . ? B5A B2A B6A B12A 19.7(2) . . . . ? Co4A B2A B6A B12A 110.55(19) . . . . ? C1A B2A B6A Co4A -32.61(19) . . . . ? B9A B2A B6A Co4A -136.93(15) . . . . ? B5A B2A B6A Co4A -90.85(14) . . . . ? C1A Co4A B6A C10A -114.27(13) . . . . ? C44A Co4A B6A C10A 71.72(15) . . . . ? C42A Co4A B6A C10A 157.35(18) . . . . ? C45A Co4A B6A C10A 108.17(13) . . . . ? C43A Co4A B6A C10A 65.8(3) . . . . ? C41A Co4A B6A C10A 145.48(13) . . . . ? B7A Co4A B6A C10A -27.76(13) . . . . ? B3A Co4A B6A C10A -74.90(14) . . . . ? B2A Co4A B6A C10A -135.50(18) . . . . ? C1A Co4A B6A B9A -18.77(17) . . . . ? C44A Co4A B6A B9A 167.22(15) . . . . ? C42A Co4A B6A B9A -107.2(2) . . . . ? C45A Co4A B6A B9A -156.33(17) . . . . ? C43A Co4A B6A B9A 161.3(2) . . . . ? C41A Co4A B6A B9A -119.02(17) . . . . ? C10A Co4A B6A B9A 95.5(2) . . . . ? B7A Co4A B6A B9A 67.74(17) . . . . ? B3A Co4A B6A B9A 20.60(18) . . . . ? B2A Co4A B6A B9A -40.00(16) . . . . ? C1A Co4A B6A B12A -84.07(18) . . . . ? C44A Co4A B6A B12A 101.92(18) . . . . ? C42A Co4A B6A B12A -172.46(18) . . . . ? C45A Co4A B6A B12A 138.37(18) . . . . ? C43A Co4A B6A B12A 96.0(3) . . . . ? C41A Co4A B6A B12A 175.68(16) . . . . ? C10A Co4A B6A B12A 30.20(16) . . . . ? B7A Co4A B6A B12A 2.44(18) . . . . ? B3A Co4A B6A B12A -44.70(19) . . . . ? B2A Co4A B6A B12A -105.3(2) . . . . ? C1A Co4A B6A B2A 21.23(13) . . . . ? C44A Co4A B6A B2A -152.78(13) . . . . ? C42A Co4A B6A B2A -67.2(2) . . . . ? C45A Co4A B6A B2A -116.32(13) . . . . ? C43A Co4A B6A B2A -158.7(2) . . . . ? C41A Co4A B6A B2A -79.01(14) . . . . ? C10A Co4A B6A B2A 135.50(18) . . . . ? B7A Co4A B6A B2A 107.74(14) . . . . ? B3A Co4A B6A B2A 60.60(14) . . . . ? C1A B3A B7A C10A -10.0(3) . . . . ? B8A B3A B7A C10A 92.6(2) . . . . ? B5A B3A B7A C10A 47.1(2) . . . . ? Co4A B3A B7A C10A -43.69(17) . . . . ? C1A B3A B7A B13A -76.7(3) . . . . ? B8A B3A B7A B13A 26.0(2) . . . . ? B5A B3A B7A B13A -19.6(2) . . . . ? Co4A B3A B7A B13A -110.4(2) . . . . ? C1A B3A B7A B8A -102.7(2) . . . . ? B5A B3A B7A B8A -45.54(16) . . . . ? Co4A B3A B7A B8A -136.31(17) . . . . ? C1A B3A B7A Co4A 33.66(19) . . . . ? B8A B3A B7A Co4A 136.31(17) . . . . ? B5A B3A B7A Co4A 90.77(14) . . . . ? C1A Co4A B7A C10A 114.58(14) . . . . ? C44A Co4A B7A C10A -85.80(14) . . . . ? C42A Co4A B7A C10A -155.50(13) . . . . ? C45A Co4A B7A C10A -63.51(19) . . . . ? C43A Co4A B7A C10A -126.10(14) . . . . ? C41A Co4A B7A C10A -130.8(3) . . . . ? B6A Co4A B7A C10A 27.64(13) . . . . ? B3A Co4A B7A C10A 136.47(19) . . . . ? B2A Co4A B7A C10A 74.80(14) . . . . ? C1A Co4A B7A B13A 84.5(2) . . . . ? C44A Co4A B7A B13A -115.9(2) . . . . ? C42A Co4A B7A B13A 174.44(17) . . . . ? C45A Co4A B7A B13A -93.6(2) . . . . ? C43A Co4A B7A B13A -156.2(2) . . . . ? C41A Co4A B7A B13A -160.8(3) . . . . ? C10A Co4A B7A B13A -30.06(17) . . . . ? B6A Co4A B7A B13A -2.42(19) . . . . ? B3A Co4A B7A B13A 106.4(2) . . . . ? B2A Co4A B7A B13A 44.7(2) . . . . ? C1A Co4A B7A B8A 18.71(18) . . . . ? C44A Co4A B7A B8A 178.33(18) . . . . ? C42A Co4A B7A B8A 108.62(19) . . . . ? C45A Co4A B7A B8A -159.39(16) . . . . ? C43A Co4A B7A B8A 138.03(18) . . . . ? C41A Co4A B7A B8A 133.4(3) . . . . ? C10A Co4A B7A B8A -95.9(2) . . . . ? B6A Co4A B7A B8A -68.23(18) . . . . ? B3A Co4A B7A B8A 40.60(17) . . . . ? B2A Co4A B7A B8A -21.1(2) . . . . ? C1A Co4A B7A B3A -21.89(13) . . . . ? C44A Co4A B7A B3A 137.73(14) . . . . ? C42A Co4A B7A B3A 68.03(17) . . . . ? C45A Co4A B7A B3A 160.02(14) . . . . ? C43A Co4A B7A B3A 97.43(14) . . . . ? C41A Co4A B7A B3A 92.8(4) . . . . ? C10A Co4A B7A B3A -136.47(19) . . . . ? B6A Co4A B7A B3A -108.83(14) . . . . ? B2A Co4A B7A B3A -61.67(14) . . . . ? C10A B7A B8A B13A 40.62(18) . . . . ? B3A B7A B8A B13A 152.3(2) . . . . ? Co4A B7A B8A B13A 108.77(19) . . . . ? C10A B7A B8A B11A 0.4(2) . . . . ? B13A B7A B8A B11A -40.23(19) . . . . ? B3A B7A B8A B11A 112.1(2) . . . . ? Co4A B7A B8A B11A 68.5(2) . . . . ? C10A B7A B8A B3A -111.7(2) . . . . ? B13A B7A B8A B3A -152.3(2) . . . . ? Co4A B7A B8A B3A -43.53(16) . . . . ? C10A B7A B8A B5A -60.9(2) . . . . ? B13A B7A B8A B5A -101.5(2) . . . . ? B3A B7A B8A B5A 50.78(18) . . . . ? Co4A B7A B8A B5A 7.3(2) . . . . ? C1A B3A B8A B13A 81.4(3) . . . . ? B7A B3A B8A B13A -26.7(2) . . . . ? B5A B3A B8A B13A 98.4(2) . . . . ? Co4A B3A B8A B13A 14.1(3) . . . . ? C1A B3A B8A B11A 11.9(3) . . . . ? B7A B3A B8A B11A -96.2(2) . . . . ? B5A B3A B8A B11A 28.92(19) . . . . ? Co4A B3A B8A B11A -55.4(2) . . . . ? C1A B3A B8A B7A 108.1(2) . . . . ? B5A B3A B8A B7A 125.11(19) . . . . ? Co4A B3A B8A B7A 40.79(15) . . . . ? C1A B3A B8A B5A -17.0(2) . . . . ? B7A B3A B8A B5A -125.11(19) . . . . ? Co4A B3A B8A B5A -84.32(15) . . . . ? C1A B5A B8A B13A -97.6(2) . . . . ? B11A B5A B8A B13A 38.43(19) . . . . ? B9A B5A B8A B13A 5.2(2) . . . . ? B2A B5A B8A B13A -50.7(3) . . . . ? B3A B5A B8A B13A -111.3(2) . . . . ? C1A B5A B8A B11A -136.0(2) . . . . ? B9A B5A B8A B11A -33.21(17) . . . . ? B2A B5A B8A B11A -89.2(2) . . . . ? B3A B5A B8A B11A -149.8(2) . . . . ? C1A B5A B8A B7A -34.4(2) . . . . ? B11A B5A B8A B7A 101.6(2) . . . . ? B9A B5A B8A B7A 68.4(2) . . . . ? B2A B5A B8A B7A 12.4(3) . . . . ? B3A B5A B8A B7A -48.18(18) . . . . ? C1A B5A B8A B3A 13.74(16) . . . . ? B11A B5A B8A B3A 149.8(2) . . . . ? B9A B5A B8A B3A 116.56(18) . . . . ? B2A B5A B8A B3A 60.6(2) . . . . ? C10A B6A B9A B12A -40.55(18) . . . . ? B2A B6A B9A B12A -151.5(2) . . . . ? Co4A B6A B9A B12A -108.52(19) . . . . ? C10A B6A B9A B11A 0.5(2) . . . . ? B12A B6A B9A B11A 41.05(19) . . . . ? B2A B6A B9A B11A -110.4(2) . . . . ? Co4A B6A B9A B11A -67.5(2) . . . . ? C10A B6A B9A B2A 110.91(19) . . . . ? B12A B6A B9A B2A 151.5(2) . . . . ? Co4A B6A B9A B2A 42.94(15) . . . . ? C10A B6A B9A B5A 61.3(2) . . . . ? B12A B6A B9A B5A 101.84(19) . . . . ? B2A B6A B9A B5A -49.62(17) . . . . ? Co4A B6A B9A B5A -6.7(2) . . . . ? C1A B2A B9A B12A -80.4(3) . . . . ? B6A B2A B9A B12A 27.8(2) . . . . ? B5A B2A B9A B12A -98.0(2) . . . . ? Co4A B2A B9A B12A -12.7(2) . . . . ? C1A B2A B9A B6A -108.1(2) . . . . ? B5A B2A B9A B6A -125.76(18) . . . . ? Co4A B2A B9A B6A -40.49(14) . . . . ? C1A B2A B9A B11A -10.6(3) . . . . ? B6A B2A B9A B11A 97.5(2) . . . . ? B5A B2A B9A B11A -28.23(19) . . . . ? Co4A B2A B9A B11A 57.0(2) . . . . ? C1A B2A B9A B5A 17.6(2) . . . . ? B6A B2A B9A B5A 125.76(18) . . . . ? Co4A B2A B9A B5A 85.27(15) . . . . ? C1A B5A B9A B12A 97.4(2) . . . . ? B11A B5A B9A B12A -38.42(19) . . . . ? B8A B5A B9A B12A -5.1(2) . . . . ? B2A B5A B9A B12A 111.5(2) . . . . ? B3A B5A B9A B12A 51.2(2) . . . . ? C1A B5A B9A B6A 33.7(2) . . . . ? B11A B5A B9A B6A -102.1(2) . . . . ? B8A B5A B9A B6A -68.9(2) . . . . ? B2A B5A B9A B6A 47.79(17) . . . . ? B3A B5A B9A B6A -12.6(3) . . . . ? C1A B5A B9A B11A 135.8(2) . . . . ? B8A B5A B9A B11A 33.27(17) . . . . ? B2A B5A B9A B11A 149.9(2) . . . . ? B3A B5A B9A B11A 89.6(2) . . . . ? C1A B5A B9A B2A -14.13(16) . . . . ? B11A B5A B9A B2A -149.9(2) . . . . ? B8A B5A B9A B2A -116.67(19) . . . . ? B3A B5A B9A B2A -60.4(2) . . . . ? B9A B6A C10A B7A -64.0(3) . . . . ? B12A B6A C10A B7A -103.9(2) . . . . ? B2A B6A C10A B7A -0.5(3) . . . . ? Co4A B6A C10A B7A 44.80(19) . . . . ? B9A B6A C10A B13A 8.1(3) . . . . ? B12A B6A C10A B13A -31.8(2) . . . . ? B2A B6A C10A B13A 71.6(3) . . . . ? Co4A B6A C10A B13A 116.9(2) . . . . ? B9A B6A C10A B12A 39.98(18) . . . . ? B2A B6A C10A B12A 103.4(2) . . . . ? Co4A B6A C10A B12A 148.75(16) . . . . ? B9A B6A C10A Co4A -108.77(16) . . . . ? B12A B6A C10A Co4A -148.75(16) . . . . ? B2A B6A C10A Co4A -45.33(17) . . . . ? B13A B7A C10A B6A 103.9(2) . . . . ? B8A B7A C10A B6A 63.6(3) . . . . ? B3A B7A C10A B6A -0.2(3) . . . . ? Co4A B7A C10A B6A -44.94(19) . . . . ? B8A B7A C10A B13A -40.36(18) . . . . ? B3A B7A C10A B13A -104.1(2) . . . . ? Co4A B7A C10A B13A -148.86(16) . . . . ? B13A B7A C10A B12A 31.7(2) . . . . ? B8A B7A C10A B12A -8.7(3) . . . . ? B3A B7A C10A B12A -72.4(3) . . . . ? Co4A B7A C10A B12A -117.17(18) . . . . ? B13A B7A C10A Co4A 148.86(16) . . . . ? B8A B7A C10A Co4A 108.51(17) . . . . ? B3A B7A C10A Co4A 44.73(18) . . . . ? C1A Co4A C10A B6A 70.42(14) . . . . ? C44A Co4A C10A B6A -119.37(14) . . . . ? C42A Co4A C10A B6A -146.8(3) . . . . ? C45A Co4A C10A B6A -79.78(14) . . . . ? C43A Co4A C10A B6A -152.56(14) . . . . ? C41A Co4A C10A B6A -61.7(2) . . . . ? B7A Co4A C10A B6A 140.38(19) . . . . ? B3A Co4A C10A B6A 108.86(14) . . . . ? B2A Co4A C10A B6A 32.06(13) . . . . ? C1A Co4A C10A B7A -69.96(15) . . . . ? C44A Co4A C10A B7A 100.25(14) . . . . ? C42A Co4A C10A B7A 72.8(3) . . . . ? C45A Co4A C10A B7A 139.84(14) . . . . ? C43A Co4A C10A B7A 67.06(16) . . . . ? C41A Co4A C10A B7A 157.90(16) . . . . ? B6A Co4A C10A B7A -140.38(19) . . . . ? B3A Co4A C10A B7A -31.52(14) . . . . ? B2A Co4A C10A B7A -108.32(14) . . . . ? C1A Co4A C10A B13A -37.1(2) . . . . ? C44A Co4A C10A B13A 133.08(19) . . . . ? C42A Co4A C10A B13A 105.6(3) . . . . ? C45A Co4A C10A B13A 172.67(18) . . . . ? C43A Co4A C10A B13A 99.9(2) . . . . ? C41A Co4A C10A B13A -169.27(17) . . . . ? B7A Co4A C10A B13A 32.82(18) . . . . ? B6A Co4A C10A B13A -107.6(2) . . . . ? B3A Co4A C10A B13A 1.30(19) . . . . ? B2A Co4A C10A B13A -75.49(19) . . . . ? C1A Co4A C10A B12A 37.3(2) . . . . ? C44A Co4A C10A B12A -152.49(19) . . . . ? C42A Co4A C10A B12A -180.0(2) . . . . ? C45A Co4A C10A B12A -112.90(19) . . . . ? C43A Co4A C10A B12A 174.32(17) . . . . ? C41A Co4A C10A B12A -94.8(2) . . . . ? B7A Co4A C10A B12A 107.3(2) . . . . ? B6A Co4A C10A B12A -33.12(17) . . . . ? B3A Co4A C10A B12A 75.74(19) . . . . ? B2A Co4A C10A B12A -1.06(19) . . . . ? B13A B8A B11A B9A -96.0(2) . . . . ? B7A B8A B11A B9A -56.1(3) . . . . ? B3A B8A B11A B9A 10.3(3) . . . . ? B5A B8A B11A B9A 41.4(2) . . . . ? B7A B8A B11A B13A 39.82(19) . . . . ? B3A B8A B11A B13A 106.2(2) . . . . ? B5A B8A B11A B13A 137.4(2) . . . . ? B13A B8A B11A B12A -32.49(19) . . . . ? B7A B8A B11A B12A 7.3(3) . . . . ? B3A B8A B11A B12A 73.7(3) . . . . ? B5A B8A B11A B12A 104.9(2) . . . . ? B13A B8A B11A B5A -137.4(2) . . . . ? B7A B8A B11A B5A -97.6(2) . . . . ? B3A B8A B11A B5A -31.2(2) . . . . ? B12A B9A B11A B8A 96.5(2) . . . . ? B6A B9A B11A B8A 55.9(3) . . . . ? B2A B9A B11A B8A -10.9(3) . . . . ? B5A B9A B11A B8A -41.2(2) . . . . ? B12A B9A B11A B13A 32.35(19) . . . . ? B6A B9A B11A B13A -8.3(3) . . . . ? B2A B9A B11A B13A -75.0(3) . . . . ? B5A B9A B11A B13A -105.4(2) . . . . ? B6A B9A B11A B12A -40.66(18) . . . . ? B2A B9A B11A B12A -107.4(2) . . . . ? B5A B9A B11A B12A -137.7(2) . . . . ? B12A B9A B11A B5A 137.7(2) . . . . ? B6A B9A B11A B5A 97.06(19) . . . . ? B2A B9A B11A B5A 30.3(2) . . . . ? C1A B5A B11A B8A 69.8(3) . . . . ? B9A B5A B11A B8A 140.0(2) . . . . ? B2A B5A B11A B8A 115.08(19) . . . . ? B3A B5A B11A B8A 25.16(17) . . . . ? C1A B5A B11A B9A -70.2(3) . . . . ? B8A B5A B11A B9A -140.0(2) . . . . ? B2A B5A B11A B9A -24.88(17) . . . . ? B3A B5A B11A B9A -114.80(19) . . . . ? C1A B5A B11A B13A 31.2(3) . . . . ? B8A B5A B11A B13A -38.51(18) . . . . ? B9A B5A B11A B13A 101.4(2) . . . . ? B2A B5A B11A B13A 76.6(2) . . . . ? B3A B5A B11A B13A -13.3(2) . . . . ? C1A B5A B11A B12A -32.4(3) . . . . ? B8A B5A B11A B12A -102.1(2) . . . . ? B9A B5A B11A B12A 37.81(18) . . . . ? B2A B5A B11A B12A 12.9(2) . . . . ? B3A B5A B11A B12A -77.0(2) . . . . ? B6A C10A B12A B9A -40.69(18) . . . . ? B7A C10A B12A B9A 74.4(2) . . . . ? B13A C10A B12A B9A 106.4(2) . . . . ? Co4A C10A B12A B9A -5.6(3) . . . . ? B6A C10A B12A B13A -147.1(2) . . . . ? B7A C10A B12A B13A -32.0(2) . . . . ? Co4A C10A B12A B13A -112.0(2) . . . . ? B7A C10A B12A B6A 115.1(2) . . . . ? B13A C10A B12A B6A 147.1(2) . . . . ? Co4A C10A B12A B6A 35.14(17) . . . . ? B6A C10A B12A B11A -102.34(19) . . . . ? B7A C10A B12A B11A 12.8(3) . . . . ? B13A C10A B12A B11A 44.77(18) . . . . ? Co4A C10A B12A B11A -67.2(2) . . . . ? B6A B9A B12A C10A 39.36(17) . . . . ? B11A B9A B12A C10A -95.5(2) . . . . ? B2A B9A B12A C10A 11.3(3) . . . . ? B5A B9A B12A C10A -58.8(2) . . . . ? B6A B9A B12A B13A 101.4(2) . . . . ? B11A B9A B12A B13A -33.5(2) . . . . ? B2A B9A B12A B13A 73.4(3) . . . . ? B5A B9A B12A B13A 3.3(3) . . . . ? B11A B9A B12A B6A -134.9(2) . . . . ? B2A B9A B12A B6A -28.01(19) . . . . ? B5A B9A B12A B6A -98.11(19) . . . . ? B6A B9A B12A B11A 134.9(2) . . . . ? B2A B9A B12A B11A 106.9(2) . . . . ? B5A B9A B12A B11A 36.77(18) . . . . ? B9A B6A B12A C10A -133.3(2) . . . . ? B2A B6A B12A C10A -106.5(2) . . . . ? Co4A B6A B12A C10A -31.65(16) . . . . ? C10A B6A B12A B9A 133.3(2) . . . . ? B2A B6A B12A B9A 26.81(19) . . . . ? Co4A B6A B12A B9A 101.62(19) . . . . ? C10A B6A B12A B13A 29.74(19) . . . . ? B9A B6A B12A B13A -103.5(2) . . . . ? B2A B6A B12A B13A -76.7(2) . . . . ? Co4A B6A B12A B13A -1.9(3) . . . . ? C10A B6A B12A B11A 93.5(2) . . . . ? B9A B6A B12A B11A -39.80(18) . . . . ? B2A B6A B12A B11A -13.0(3) . . . . ? Co4A B6A B12A B11A 61.8(2) . . . . ? B8A B11A B12A C10A -11.6(2) . . . . ? B9A B11A B12A C10A 99.45(19) . . . . ? B13A B11A B12A C10A -44.21(17) . . . . ? B5A B11A B12A C10A 58.3(2) . . . . ? B8A B11A B12A B9A -111.1(2) . . . . ? B13A B11A B12A B9A -143.7(2) . . . . ? B5A B11A B12A B9A -41.12(19) . . . . ? B8A B11A B12A B13A 32.57(19) . . . . ? B9A B11A B12A B13A 143.7(2) . . . . ? B5A B11A B12A B13A 102.5(2) . . . . ? B8A B11A B12A B6A -71.1(2) . . . . ? B9A B11A B12A B6A 39.97(18) . . . . ? B13A B11A B12A B6A -103.7(2) . . . . ? B5A B11A B12A B6A -1.1(3) . . . . ? B6A C10A B13A B8A -74.2(2) . . . . ? B7A C10A B13A B8A 40.83(18) . . . . ? B12A C10A B13A B8A -106.4(2) . . . . ? Co4A C10A B13A B8A 6.1(3) . . . . ? B6A C10A B13A B12A 32.2(2) . . . . ? B7A C10A B13A B12A 147.3(2) . . . . ? Co4A C10A B13A B12A 112.5(2) . . . . ? B6A C10A B13A B7A -115.1(2) . . . . ? B12A C10A B13A B7A -147.3(2) . . . . ? Co4A C10A B13A B7A -34.76(18) . . . . ? B6A C10A B13A B11A -12.9(3) . . . . ? B7A C10A B13A B11A 102.1(2) . . . . ? B12A C10A B13A B11A -45.11(18) . . . . ? Co4A C10A B13A B11A 67.4(2) . . . . ? B11A B8A B13A C10A 95.8(2) . . . . ? B7A B8A B13A C10A -39.59(17) . . . . ? B3A B8A B13A C10A -12.6(3) . . . . ? B5A B8A B13A C10A 58.6(2) . . . . ? B11A B8A B13A B12A 33.6(2) . . . . ? B7A B8A B13A B12A -101.8(2) . . . . ? B3A B8A B13A B12A -74.8(3) . . . . ? B5A B8A B13A B12A -3.6(3) . . . . ? B11A B8A B13A B7A 135.4(2) . . . . ? B3A B8A B13A B7A 27.0(2) . . . . ? B5A B8A B13A B7A 98.2(2) . . . . ? B7A B8A B13A B11A -135.4(2) . . . . ? B3A B8A B13A B11A -108.4(2) . . . . ? B5A B8A B13A B11A -37.22(18) . . . . ? B9A B12A B13A C10A -94.1(2) . . . . ? B6A B12A B13A C10A -29.19(18) . . . . ? B11A B12A B13A C10A -127.4(2) . . . . ? C10A B12A B13A B8A 94.2(2) . . . . ? B9A B12A B13A B8A 0.2(3) . . . . ? B6A B12A B13A B8A 65.0(3) . . . . ? B11A B12A B13A B8A -33.2(2) . . . . ? C10A B12A B13A B7A 29.22(19) . . . . ? B9A B12A B13A B7A -64.8(3) . . . . ? B6A B12A B13A B7A 0.0(3) . . . . ? B11A B12A B13A B7A -98.2(2) . . . . ? C10A B12A B13A B11A 127.4(2) . . . . ? B9A B12A B13A B11A 33.4(2) . . . . ? B6A B12A B13A B11A 98.2(2) . . . . ? B8A B7A B13A C10A 133.2(2) . . . . ? B3A B7A B13A C10A 106.9(2) . . . . ? Co4A B7A B13A C10A 31.58(16) . . . . ? C10A B7A B13A B8A -133.2(2) . . . . ? B3A B7A B13A B8A -26.3(2) . . . . ? Co4A B7A B13A B8A -101.6(2) . . . . ? C10A B7A B13A B12A -29.72(19) . . . . ? B8A B7A B13A B12A 103.4(2) . . . . ? B3A B7A B13A B12A 77.2(3) . . . . ? Co4A B7A B13A B12A 1.9(3) . . . . ? C10A B7A B13A B11A -94.0(2) . . . . ? B8A B7A B13A B11A 39.18(18) . . . . ? B3A B7A B13A B11A 12.9(3) . . . . ? Co4A B7A B13A B11A -62.4(2) . . . . ? B8A B11A B13A C10A -99.4(2) . . . . ? B9A B11A B13A C10A 12.3(3) . . . . ? B12A B11A B13A C10A 44.34(18) . . . . ? B5A B11A B13A C10A -58.2(2) . . . . ? B9A B11A B13A B8A 111.6(2) . . . . ? B12A B11A B13A B8A 143.7(2) . . . . ? B5A B11A B13A B8A 41.15(19) . . . . ? B8A B11A B13A B12A -143.7(2) . . . . ? B9A B11A B13A B12A -32.09(19) . . . . ? B5A B11A B13A B12A -102.6(2) . . . . ? B8A B11A B13A B7A -39.56(19) . . . . ? B9A B11A B13A B7A 72.1(2) . . . . ? B12A B11A B13A B7A 104.1(2) . . . . ? B5A B11A B13A B7A 1.6(3) . . . . ? C1A Co4A C41A C45A -160.95(15) . . . . ? C44A Co4A C41A C45A 37.76(15) . . . . ? C42A Co4A C41A C45A 118.7(2) . . . . ? C43A Co4A C41A C45A 81.42(16) . . . . ? C10A Co4A C41A C45A -27.8(2) . . . . ? B7A Co4A C41A C45A 86.4(4) . . . . ? B6A Co4A C41A C45A -70.57(17) . . . . ? B3A Co4A C41A C45A 164.44(15) . . . . ? B2A Co4A C41A C45A -118.73(15) . . . . ? C1A Co4A C41A C42A 80.32(16) . . . . ? C44A Co4A C41A C42A -80.97(17) . . . . ? C45A Co4A C41A C42A -118.7(2) . . . . ? C43A Co4A C41A C42A -37.31(15) . . . . ? C10A Co4A C41A C42A -146.49(17) . . . . ? B7A Co4A C41A C42A -32.3(4) . . . . ? B6A Co4A C41A C42A 170.69(15) . . . . ? B3A Co4A C41A C42A 45.7(2) . . . . ? B2A Co4A C41A C42A 122.54(16) . . . . ? C45A C41A C42A C43A 0.4(3) . . . . ? Co4A C41A C42A C43A 60.10(17) . . . . ? C45A C41A C42A Co4A -59.66(17) . . . . ? C1A Co4A C42A C43A 136.40(16) . . . . ? C44A Co4A C42A C43A -37.64(15) . . . . ? C45A Co4A C42A C43A -81.77(16) . . . . ? C41A Co4A C42A C43A -119.3(2) . . . . ? C10A Co4A C42A C43A -7.8(3) . . . . ? B7A Co4A C42A C43A 49.50(19) . . . . ? B6A Co4A C42A C43A -136.7(2) . . . . ? B3A Co4A C42A C43A 94.68(16) . . . . ? B2A Co4A C42A C43A 173.42(15) . . . . ? C1A Co4A C42A C41A -104.29(16) . . . . ? C44A Co4A C42A C41A 81.67(16) . . . . ? C45A Co4A C42A C41A 37.54(15) . . . . ? C43A Co4A C42A C41A 119.3(2) . . . . ? C10A Co4A C42A C41A 111.5(3) . . . . ? B7A Co4A C42A C41A 168.81(15) . . . . ? B6A Co4A C42A C41A -17.4(3) . . . . ? B3A Co4A C42A C41A -146.01(16) . . . . ? B2A Co4A C42A C41A -67.27(17) . . . . ? C41A C42A C43A C44A -1.0(3) . . . . ? Co4A C42A C43A C44A 59.14(17) . . . . ? C41A C42A C43A Co4A -60.09(17) . . . . ? C1A Co4A C43A C42A -52.36(18) . . . . ? C44A Co4A C43A C42A 119.2(2) . . . . ? C45A Co4A C43A C42A 80.93(16) . . . . ? C41A Co4A C43A C42A 37.65(15) . . . . ? C10A Co4A C43A C42A 176.81(14) . . . . ? B7A Co4A C43A C42A -140.84(16) . . . . ? B6A Co4A C43A C42A 127.6(2) . . . . ? B3A Co4A C43A C42A -91.30(16) . . . . ? B2A Co4A C43A C42A -13.7(3) . . . . ? C1A Co4A C43A C44A -171.52(14) . . . . ? C42A Co4A C43A C44A -119.2(2) . . . . ? C45A Co4A C43A C44A -38.23(15) . . . . ? C41A Co4A C43A C44A -81.51(16) . . . . ? C10A Co4A C43A C44A 57.65(17) . . . . ? B7A Co4A C43A C44A 100.00(16) . . . . ? B6A Co4A C43A C44A 8.4(3) . . . . ? B3A Co4A C43A C44A 149.54(15) . . . . ? B2A Co4A C43A C44A -132.9(2) . . . . ? C42A C43A C44A C45A 1.1(3) . . . . ? Co4A C43A C44A C45A 60.36(16) . . . . ? C42A C43A C44A Co4A -59.27(17) . . . . ? C1A Co4A C44A C43A 20.8(3) . . . . ? C42A Co4A C44A C43A 37.43(15) . . . . ? C45A Co4A C44A C43A 118.4(2) . . . . ? C41A Co4A C44A C43A 81.27(16) . . . . ? C10A Co4A C44A C43A -132.24(15) . . . . ? B7A Co4A C44A C43A -85.47(16) . . . . ? B6A Co4A C44A C43A -175.95(15) . . . . ? B3A Co4A C44A C43A -42.3(2) . . . . ? B2A Co4A C44A C43A 137.6(2) . . . . ? C1A Co4A C44A C45A -97.6(3) . . . . ? C42A Co4A C44A C45A -80.97(16) . . . . ? C43A Co4A C44A C45A -118.4(2) . . . . ? C41A Co4A C44A C45A -37.12(15) . . . . ? C10A Co4A C44A C45A 109.37(16) . . . . ? B7A Co4A C44A C45A 156.14(16) . . . . ? B6A Co4A C44A C45A 65.66(17) . . . . ? B3A Co4A C44A C45A -160.65(16) . . . . ? B2A Co4A C44A C45A 19.2(3) . . . . ? C42A C41A C45A C44A 0.2(3) . . . . ? Co4A C41A C45A C44A -59.05(17) . . . . ? C42A C41A C45A Co4A 59.28(17) . . . . ? C43A C44A C45A C41A -0.8(3) . . . . ? Co4A C44A C45A C41A 59.66(17) . . . . ? C43A C44A C45A Co4A -60.47(17) . . . . ? C1A Co4A C45A C41A 28.4(2) . . . . ? C44A Co4A C45A C41A -119.4(2) . . . . ? C42A Co4A C45A C41A -38.01(15) . . . . ? C43A Co4A C45A C41A -81.49(16) . . . . ? C10A Co4A C45A C41A 162.99(15) . . . . ? B7A Co4A C45A C41A -154.40(16) . . . . ? B6A Co4A C45A C41A 117.28(16) . . . . ? B3A Co4A C45A C41A -51.3(4) . . . . ? B2A Co4A C45A C41A 70.35(17) . . . . ? C1A Co4A C45A C44A 147.83(16) . . . . ? C42A Co4A C45A C44A 81.40(16) . . . . ? C43A Co4A C45A C44A 37.92(15) . . . . ? C41A Co4A C45A C44A 119.4(2) . . . . ? C10A Co4A C45A C44A -77.60(16) . . . . ? B7A Co4A C45A C44A -35.0(2) . . . . ? B6A Co4A C45A C44A -123.31(16) . . . . ? B3A Co4A C45A C44A 68.1(4) . . . . ? B2A Co4A C45A C44A -170.24(15) . . . . ? C41B Co4B C1B B3B -78.0(3) . . . . ? C44B Co4B C1B B3B -101.96(15) . . . . ? C42B Co4B C1B B3B -157.23(17) . . . . ? C43B Co4B C1B B3B -140.88(15) . . . . ? C45B Co4B C1B B3B -69.55(16) . . . . ? C10B Co4B C1B B3B 68.45(16) . . . . ? B7B Co4B C1B B3B 24.95(15) . . . . ? B6B Co4B C1B B3B 111.89(16) . . . . ? B2B Co4B C1B B3B 136.4(2) . . . . ? C41B Co4B C1B B2B 145.6(3) . . . . ? C44B Co4B C1B B2B 121.66(15) . . . . ? C42B Co4B C1B B2B 66.4(2) . . . . ? C43B Co4B C1B B2B 82.73(15) . . . . ? C45B Co4B C1B B2B 154.07(14) . . . . ? C10B Co4B C1B B2B -67.94(15) . . . . ? B7B Co4B C1B B2B -111.44(15) . . . . ? B6B Co4B C1B B2B -24.50(15) . . . . ? B3B Co4B C1B B2B -136.4(2) . . . . ? C41B Co4B C1B B5B -146.3(3) . . . . ? C44B Co4B C1B B5B -170.18(17) . . . . ? C42B Co4B C1B B5B 134.55(18) . . . . ? C43B Co4B C1B B5B 150.89(16) . . . . ? C45B Co4B C1B B5B -137.77(16) . . . . ? C10B Co4B C1B B5B 0.22(18) . . . . ? B7B Co4B C1B B5B -43.28(17) . . . . ? B6B Co4B C1B B5B 43.67(16) . . . . ? B3B Co4B C1B B5B -68.23(18) . . . . ? B2B Co4B C1B B5B 68.16(18) . . . . ? B3B C1B B2B B9B 41.2(3) . . . . ? B5B C1B B2B B9B -17.8(2) . . . . ? Co4B C1B B2B B9B 98.96(19) . . . . ? B3B C1B B2B B6B -24.0(4) . . . . ? B5B C1B B2B B6B -82.9(2) . . . . ? Co4B C1B B2B B6B 33.78(19) . . . . ? B3B C1B B2B B5B 59.0(2) . . . . ? Co4B C1B B2B B5B 116.71(14) . . . . ? B3B C1B B2B Co4B -57.7(2) . . . . ? B5B C1B B2B Co4B -116.71(14) . . . . ? C41B Co4B B2B C1B -149.9(2) . . . . ? C44B Co4B B2B C1B -66.63(16) . . . . ? C42B Co4B B2B C1B -140.83(15) . . . . ? C43B Co4B B2B C1B -104.36(15) . . . . ? C45B Co4B B2B C1B -53.4(3) . . . . ? C10B Co4B B2B C1B 116.46(14) . . . . ? B7B Co4B B2B C1B 71.38(15) . . . . ? B6B Co4B B2B C1B 146.79(19) . . . . ? B3B Co4B B2B C1B 28.25(14) . . . . ? C1B Co4B B2B B9B -108.8(2) . . . . ? C41B Co4B B2B B9B 101.3(3) . . . . ? C44B Co4B B2B B9B -175.42(16) . . . . ? C42B Co4B B2B B9B 110.37(17) . . . . ? C43B Co4B B2B B9B 146.85(17) . . . . ? C45B Co4B B2B B9B -162.21(18) . . . . ? C10B Co4B B2B B9B 7.67(16) . . . . ? B7B Co4B B2B B9B -37.41(18) . . . . ? B6B Co4B B2B B9B 38.00(15) . . . . ? B3B Co4B B2B B9B -80.54(17) . . . . ? C1B Co4B B2B B6B -146.79(19) . . . . ? C41B Co4B B2B B6B 63.4(3) . . . . ? C44B Co4B B2B B6B 146.58(13) . . . . ? C42B Co4B B2B B6B 72.38(16) . . . . ? C43B Co4B B2B B6B 108.86(14) . . . . ? C45B Co4B B2B B6B 159.80(19) . . . . ? C10B Co4B B2B B6B -30.33(13) . . . . ? B7B Co4B B2B B6B -75.41(14) . . . . ? B3B Co4B B2B B6B -118.54(14) . . . . ? C1B Co4B B2B B5B -48.74(14) . . . . ? C41B Co4B B2B B5B 161.4(2) . . . . ? C44B Co4B B2B B5B -115.37(14) . . . . ? C42B Co4B B2B B5B 170.42(13) . . . . ? C43B Co4B B2B B5B -153.10(14) . . . . ? C45B Co4B B2B B5B -102.2(2) . . . . ? C10B Co4B B2B B5B 67.72(13) . . . . ? B7B Co4B B2B B5B 22.64(15) . . . . ? B6B Co4B B2B B5B 98.04(17) . . . . ? B3B Co4B B2B B5B -20.49(13) . . . . ? B2B C1B B3B B8B -41.6(3) . . . . ? B5B C1B B3B B8B 17.3(2) . . . . ? Co4B C1B B3B B8B -99.39(19) . . . . ? B2B C1B B3B B7B 24.0(4) . . . . ? B5B C1B B3B B7B 82.9(2) . . . . ? Co4B C1B B3B B7B -33.81(19) . . . . ? B2B C1B B3B B5B -58.9(2) . . . . ? Co4B C1B B3B B5B -116.71(14) . . . . ? B2B C1B B3B Co4B 57.8(2) . . . . ? B5B C1B B3B Co4B 116.71(14) . . . . ? C41B Co4B B3B C1B 150.65(15) . . . . ? C44B Co4B B3B C1B 82.33(15) . . . . ? C42B Co4B B3B C1B 109.8(4) . . . . ? C43B Co4B B3B C1B 56.48(19) . . . . ? C45B Co4B B3B C1B 122.80(15) . . . . ? C10B Co4B B3B C1B -116.08(15) . . . . ? B7B Co4B B3B C1B -146.3(2) . . . . ? B6B Co4B B3B C1B -70.93(16) . . . . ? B2B Co4B B3B C1B -28.29(14) . . . . ? C1B Co4B B3B B8B 108.7(2) . . . . ? C41B Co4B B3B B8B -100.70(19) . . . . ? C44B Co4B B3B B8B -169.01(16) . . . . ? C42B Co4B B3B B8B -141.5(4) . . . . ? C43B Co4B B3B B8B 165.14(15) . . . . ? C45B Co4B B3B B8B -128.54(17) . . . . ? C10B Co4B B3B B8B -7.42(17) . . . . ? B7B Co4B B3B B8B -37.67(16) . . . . ? B6B Co4B B3B B8B 37.73(18) . . . . ? B2B Co4B B3B B8B 80.37(17) . . . . ? C1B Co4B B3B B7B 146.3(2) . . . . ? C41B Co4B B3B B7B -63.03(18) . . . . ? C44B Co4B B3B B7B -131.34(14) . . . . ? C42B Co4B B3B B7B -103.8(4) . . . . ? C43B Co4B B3B B7B -157.19(15) . . . . ? C45B Co4B B3B B7B -90.87(14) . . . . ? C10B Co4B B3B B7B 30.25(14) . . . . ? B6B Co4B B3B B7B 75.40(14) . . . . ? B2B Co4B B3B B7B 118.04(15) . . . . ? C1B Co4B B3B B5B 48.78(14) . . . . ? C41B Co4B B3B B5B -160.57(13) . . . . ? C44B Co4B B3B B5B 131.11(13) . . . . ? C42B Co4B B3B B5B 158.6(4) . . . . ? C43B Co4B B3B B5B 105.27(16) . . . . ? C45B Co4B B3B B5B 171.58(13) . . . . ? C10B Co4B B3B B5B -67.29(13) . . . . ? B7B Co4B B3B B5B -97.55(17) . . . . ? B6B Co4B B3B B5B -22.14(15) . . . . ? B2B Co4B B3B B5B 20.49(13) . . . . ? B3B C1B B5B B11B -67.8(3) . . . . ? B2B C1B B5B B11B 68.0(3) . . . . ? Co4B C1B B5B B11B 0.0(3) . . . . ? B3B C1B B5B B8B -14.93(18) . . . . ? B2B C1B B5B B8B 120.87(19) . . . . ? Co4B C1B B5B B8B 52.94(19) . . . . ? B3B C1B B5B B9B -120.54(19) . . . . ? B2B C1B B5B B9B 15.26(17) . . . . ? Co4B C1B B5B B9B -52.67(19) . . . . ? B3B C1B B5B B2B -135.8(2) . . . . ? Co4B C1B B5B B2B -67.93(15) . . . . ? B2B C1B B5B B3B 135.8(2) . . . . ? Co4B C1B B5B B3B 67.87(16) . . . . ? B9B B2B B5B C1B 161.4(2) . . . . ? B6B B2B B5B C1B 117.1(2) . . . . ? Co4B B2B B5B C1B 52.74(14) . . . . ? C1B B2B B5B B11B -135.4(2) . . . . ? B9B B2B B5B B11B 25.96(18) . . . . ? B6B B2B B5B B11B -18.3(2) . . . . ? Co4B B2B B5B B11B -82.66(18) . . . . ? C1B B2B B5B B8B -75.4(2) . . . . ? B9B B2B B5B B8B 86.0(2) . . . . ? B6B B2B B5B B8B 41.7(2) . . . . ? Co4B B2B B5B B8B -22.7(2) . . . . ? C1B B2B B5B B9B -161.4(2) . . . . ? B6B B2B B5B B9B -44.26(17) . . . . ? Co4B B2B B5B B9B -108.62(16) . . . . ? C1B B2B B5B B3B -30.80(15) . . . . ? B9B B2B B5B B3B 130.57(18) . . . . ? B6B B2B B5B B3B 86.31(17) . . . . ? Co4B B2B B5B B3B 21.94(13) . . . . ? B8B B3B B5B C1B -161.8(2) . . . . ? B7B B3B B5B C1B -116.6(2) . . . . ? Co4B B3B B5B C1B -52.86(14) . . . . ? C1B B3B B5B B11B 135.4(2) . . . . ? B8B B3B B5B B11B -26.35(18) . . . . ? B7B B3B B5B B11B 18.8(2) . . . . ? Co4B B3B B5B B11B 82.57(17) . . . . ? C1B B3B B5B B8B 161.8(2) . . . . ? B7B B3B B5B B8B 45.20(17) . . . . ? Co4B B3B B5B B8B 108.92(16) . . . . ? C1B B3B B5B B9B 75.6(2) . . . . ? B8B B3B B5B B9B -86.2(2) . . . . ? B7B B3B B5B B9B -41.0(2) . . . . ? Co4B B3B B5B B9B 22.7(2) . . . . ? C1B B3B B5B B2B 30.87(15) . . . . ? B8B B3B B5B B2B -130.91(18) . . . . ? B7B B3B B5B B2B -85.71(17) . . . . ? Co4B B3B B5B B2B -21.99(13) . . . . ? C1B B2B B6B C10B 10.0(3) . . . . ? B9B B2B B6B C10B -93.1(2) . . . . ? B5B B2B B6B C10B -47.5(2) . . . . ? Co4B B2B B6B C10B 43.29(17) . . . . ? C1B B2B B6B B9B 103.1(2) . . . . ? B5B B2B B6B B9B 45.60(16) . . . . ? Co4B B2B B6B B9B 136.43(16) . . . . ? C1B B2B B6B B12B 76.2(3) . . . . ? B9B B2B B6B B12B -26.9(2) . . . . ? B5B B2B B6B B12B 18.7(2) . . . . ? Co4B B2B B6B B12B 109.5(2) . . . . ? C1B B2B B6B Co4B -33.33(19) . . . . ? B9B B2B B6B Co4B -136.43(16) . . . . ? B5B B2B B6B Co4B -90.82(14) . . . . ? C1B Co4B B6B C10B -114.86(13) . . . . ? C41B Co4B B6B C10B 69.42(16) . . . . ? C44B Co4B B6B C10B 157.22(17) . . . . ? C42B Co4B B6B C10B 104.18(14) . . . . ? C43B Co4B B6B C10B 142.21(14) . . . . ? C45B Co4B B6B C10B 68.3(3) . . . . ? B7B Co4B B6B C10B -28.23(14) . . . . ? B3B Co4B B6B C10B -75.62(14) . . . . ? B2B Co4B B6B C10B -136.39(18) . . . . ? C1B Co4B B6B B9B -19.16(17) . . . . ? C41B Co4B B6B B9B 165.11(16) . . . . ? C44B Co4B B6B B9B -107.1(2) . . . . ? C42B Co4B B6B B9B -160.12(18) . . . . ? C43B Co4B B6B B9B -122.10(18) . . . . ? C45B Co4B B6B B9B 164.0(2) . . . . ? C10B Co4B B6B B9B 95.7(2) . . . . ? B7B Co4B B6B B9B 67.46(18) . . . . ? B3B Co4B B6B B9B 20.07(19) . . . . ? B2B Co4B B6B B9B -40.69(17) . . . . ? C1B Co4B B6B B12B -85.22(18) . . . . ? C41B Co4B B6B B12B 99.05(19) . . . . ? C44B Co4B B6B B12B -173.14(17) . . . . ? C42B Co4B B6B B12B 133.82(19) . . . . ? C43B Co4B B6B B12B 171.85(17) . . . . ? C45B Co4B B6B B12B 98.0(3) . . . . ? C10B Co4B B6B B12B 29.63(16) . . . . ? B7B Co4B B6B B12B 1.40(18) . . . . ? B3B Co4B B6B B12B -45.99(19) . . . . ? B2B Co4B B6B B12B -106.8(2) . . . . ? C1B Co4B B6B B2B 21.53(13) . . . . ? C41B Co4B B6B B2B -154.19(14) . . . . ? C44B Co4B B6B B2B -66.4(2) . . . . ? C42B Co4B B6B B2B -119.43(14) . . . . ? C43B Co4B B6B B2B -81.40(15) . . . . ? C45B Co4B B6B B2B -155.3(2) . . . . ? C10B Co4B B6B B2B 136.39(18) . . . . ? B7B Co4B B6B B2B 108.16(14) . . . . ? B3B Co4B B6B B2B 60.77(14) . . . . ? C1B B3B B7B C10B -10.2(3) . . . . ? B8B B3B B7B C10B 93.4(2) . . . . ? B5B B3B B7B C10B 47.2(2) . . . . ? Co4B B3B B7B C10B -43.82(17) . . . . ? C1B B3B B7B B13B -77.5(3) . . . . ? B8B B3B B7B B13B 26.1(2) . . . . ? B5B B3B B7B B13B -20.1(2) . . . . ? Co4B B3B B7B B13B -111.1(2) . . . . ? C1B B3B B7B B8B -103.6(2) . . . . ? B5B B3B B7B B8B -46.15(17) . . . . ? Co4B B3B B7B B8B -137.21(17) . . . . ? C1B B3B B7B Co4B 33.62(19) . . . . ? B8B B3B B7B Co4B 137.21(17) . . . . ? B5B B3B B7B Co4B 91.06(14) . . . . ? C1B Co4B B7B C10B 114.72(14) . . . . ? C41B Co4B B7B C10B -87.76(14) . . . . ? C44B Co4B B7B C10B -155.56(13) . . . . ? C42B Co4B B7B C10B -63.43(18) . . . . ? C43B Co4B B7B C10B -119.3(4) . . . . ? C45B Co4B B7B C10B -128.25(14) . . . . ? B6B Co4B B7B C10B 28.23(13) . . . . ? B3B Co4B B7B C10B 136.49(18) . . . . ? B2B Co4B B7B C10B 75.31(14) . . . . ? C1B Co4B B7B B13B 84.66(19) . . . . ? C41B Co4B B7B B13B -117.8(2) . . . . ? C44B Co4B B7B B13B 174.38(16) . . . . ? C42B Co4B B7B B13B -93.5(2) . . . . ? C43B Co4B B7B B13B -149.3(3) . . . . ? C45B Co4B B7B B13B -158.30(19) . . . . ? C10B Co4B B7B B13B -30.06(17) . . . . ? B6B Co4B B7B B13B -1.82(19) . . . . ? B3B Co4B B7B B13B 106.4(2) . . . . ? B2B Co4B B7B B13B 45.2(2) . . . . ? C1B Co4B B7B B8B 18.23(19) . . . . ? C41B Co4B B7B B8B 175.75(19) . . . . ? C44B Co4B B7B B8B 107.95(19) . . . . ? C42B Co4B B7B B8B -159.91(17) . . . . ? C43B Co4B B7B B8B 144.3(4) . . . . ? C45B Co4B B7B B8B 135.27(19) . . . . ? C10B Co4B B7B B8B -96.5(2) . . . . ? B6B Co4B B7B B8B -68.25(19) . . . . ? B3B Co4B B7B B8B 40.01(17) . . . . ? B2B Co4B B7B B8B -21.2(2) . . . . ? C1B Co4B B7B B3B -21.78(13) . . . . ? C41B Co4B B7B B3B 135.74(14) . . . . ? C44B Co4B B7B B3B 67.94(17) . . . . ? C42B Co4B B7B B3B 160.08(15) . . . . ? C43B Co4B B7B B3B 104.2(4) . . . . ? C45B Co4B B7B B3B 95.26(14) . . . . ? C10B Co4B B7B B3B -136.49(18) . . . . ? B6B Co4B B7B B3B -108.26(14) . . . . ? B2B Co4B B7B B3B -61.19(14) . . . . ? C10B B7B B8B B13B 40.63(18) . . . . ? B3B B7B B8B B13B 152.2(2) . . . . ? Co4B B7B B8B B13B 109.2(2) . . . . ? C10B B7B B8B B11B 0.2(2) . . . . ? B13B B7B B8B B11B -40.45(19) . . . . ? B3B B7B B8B B11B 111.8(2) . . . . ? Co4B B7B B8B B11B 68.7(2) . . . . ? C10B B7B B8B B3B -111.6(2) . . . . ? B13B B7B B8B B3B -152.2(2) . . . . ? Co4B B7B B8B B3B -43.05(17) . . . . ? C10B B7B B8B B5B -60.7(2) . . . . ? B13B B7B B8B B5B -101.3(2) . . . . ? B3B B7B B8B B5B 50.94(17) . . . . ? Co4B B7B B8B B5B 7.9(2) . . . . ? C1B B3B B8B B13B 81.3(3) . . . . ? B7B B3B B8B B13B -26.5(2) . . . . ? B5B B3B B8B B13B 98.1(2) . . . . ? Co4B B3B B8B B13B 13.4(3) . . . . ? C1B B3B B8B B7B 107.8(2) . . . . ? B5B B3B B8B B7B 124.59(19) . . . . ? Co4B B3B B8B B7B 39.89(16) . . . . ? C1B B3B B8B B11B 12.5(3) . . . . ? B7B B3B B8B B11B -95.3(2) . . . . ? B5B B3B B8B B11B 29.25(19) . . . . ? Co4B B3B B8B B11B -55.5(2) . . . . ? C1B B3B B8B B5B -16.8(2) . . . . ? B7B B3B B8B B5B -124.59(19) . . . . ? Co4B B3B B8B B5B -84.71(16) . . . . ? C1B B5B B8B B13B -97.5(2) . . . . ? B11B B5B B8B B13B 38.27(19) . . . . ? B9B B5B B8B B13B 5.0(2) . . . . ? B2B B5B B8B B13B -51.4(3) . . . . ? B3B B5B B8B B13B -110.9(2) . . . . ? C1B B5B B8B B7B -34.9(2) . . . . ? B11B B5B B8B B7B 100.8(2) . . . . ? B9B B5B B8B B7B 67.6(2) . . . . ? B2B B5B B8B B7B 11.2(3) . . . . ? B3B B5B B8B B7B -48.36(18) . . . . ? C1B B5B B8B B11B -135.7(2) . . . . ? B9B B5B B8B B11B -33.25(17) . . . . ? B2B B5B B8B B11B -89.6(2) . . . . ? B3B B5B B8B B11B -149.2(2) . . . . ? C1B B5B B8B B3B 13.43(16) . . . . ? B11B B5B B8B B3B 149.2(2) . . . . ? B9B B5B B8B B3B 115.92(19) . . . . ? B2B B5B B8B B3B 59.5(2) . . . . ? C10B B6B B9B B12B -40.32(18) . . . . ? B2B B6B B9B B12B -151.4(2) . . . . ? Co4B B6B B9B B12B -107.89(19) . . . . ? C10B B6B B9B B11B -0.2(2) . . . . ? B12B B6B B9B B11B 40.09(19) . . . . ? B2B B6B B9B B11B -111.3(2) . . . . ? Co4B B6B B9B B11B -67.8(2) . . . . ? C10B B6B B9B B2B 111.1(2) . . . . ? B12B B6B B9B B2B 151.4(2) . . . . ? Co4B B6B B9B B2B 43.53(16) . . . . ? C10B B6B B9B B5B 60.8(2) . . . . ? B12B B6B B9B B5B 101.2(2) . . . . ? B2B B6B B9B B5B -50.26(17) . . . . ? Co4B B6B B9B B5B -6.7(2) . . . . ? C1B B2B B9B B12B -80.7(3) . . . . ? B6B B2B B9B B12B 27.7(2) . . . . ? B5B B2B B9B B12B -97.9(2) . . . . ? Co4B B2B B9B B12B -13.1(3) . . . . ? C1B B2B B9B B6B -108.4(2) . . . . ? B5B B2B B9B B6B -125.58(18) . . . . ? Co4B B2B B9B B6B -40.78(15) . . . . ? C1B B2B B9B B11B -11.7(3) . . . . ? B6B B2B B9B B11B 96.7(2) . . . . ? B5B B2B B9B B11B -28.85(19) . . . . ? Co4B B2B B9B B11B 56.0(2) . . . . ? C1B B2B B9B B5B 17.2(2) . . . . ? B6B B2B B9B B5B 125.58(18) . . . . ? Co4B B2B B9B B5B 84.81(16) . . . . ? C1B B5B B9B B12B 97.7(2) . . . . ? B11B B5B B9B B12B -38.10(19) . . . . ? B8B B5B B9B B12B -4.8(2) . . . . ? B2B B5B B9B B12B 111.5(2) . . . . ? B3B B5B B9B B12B 51.7(2) . . . . ? C1B B5B B9B B6B 34.1(2) . . . . ? B11B B5B B9B B6B -101.7(2) . . . . ? B8B B5B B9B B6B -68.3(2) . . . . ? B2B B5B B9B B6B 47.91(17) . . . . ? B3B B5B B9B B6B -11.9(3) . . . . ? C1B B5B B9B B11B 135.8(2) . . . . ? B8B B5B B9B B11B 33.31(18) . . . . ? B2B B5B B9B B11B 149.6(2) . . . . ? B3B B5B B9B B11B 89.8(2) . . . . ? C1B B5B B9B B2B -13.76(16) . . . . ? B11B B5B B9B B2B -149.6(2) . . . . ? B8B B5B B9B B2B -116.26(19) . . . . ? B3B B5B B9B B2B -59.8(2) . . . . ? B13B B7B C10B B6B 103.9(2) . . . . ? B8B B7B C10B B6B 63.6(3) . . . . ? B3B B7B C10B B6B -0.4(3) . . . . ? Co4B B7B C10B B6B -45.36(19) . . . . ? B13B B7B C10B B12B 31.8(2) . . . . ? B8B B7B C10B B12B -8.4(3) . . . . ? B3B B7B C10B B12B -72.4(3) . . . . ? Co4B B7B C10B B12B -117.38(19) . . . . ? B8B B7B C10B B13B -40.22(18) . . . . ? B3B B7B C10B B13B -104.2(2) . . . . ? Co4B B7B C10B B13B -149.22(16) . . . . ? B13B B7B C10B Co4B 149.22(16) . . . . ? B8B B7B C10B Co4B 109.00(17) . . . . ? B3B B7B C10B Co4B 44.98(17) . . . . ? B9B B6B C10B B7B -63.6(3) . . . . ? B12B B6B C10B B7B -103.9(2) . . . . ? B2B B6B C10B B7B 0.5(3) . . . . ? Co4B B6B C10B B7B 45.11(19) . . . . ? B9B B6B C10B B12B 40.33(18) . . . . ? B2B B6B C10B B12B 104.4(2) . . . . ? Co4B B6B C10B B12B 149.00(16) . . . . ? B9B B6B C10B B13B 7.8(3) . . . . ? B12B B6B C10B B13B -32.5(2) . . . . ? B2B B6B C10B B13B 71.9(3) . . . . ? Co4B B6B C10B B13B 116.52(19) . . . . ? B9B B6B C10B Co4B -108.67(17) . . . . ? B12B B6B C10B Co4B -149.00(16) . . . . ? B2B B6B C10B Co4B -44.61(17) . . . . ? C1B Co4B C10B B7B -69.98(15) . . . . ? C41B Co4B C10B B7B 97.60(15) . . . . ? C44B Co4B C10B B7B 80.2(3) . . . . ? C42B Co4B C10B B7B 137.48(15) . . . . ? C43B Co4B C10B B7B 156.85(16) . . . . ? C45B Co4B C10B B7B 65.96(16) . . . . ? B6B Co4B C10B B7B -139.77(18) . . . . ? B3B Co4B C10B B7B -31.54(14) . . . . ? B2B Co4B C10B B7B -108.33(14) . . . . ? C1B Co4B C10B B6B 69.79(14) . . . . ? C41B Co4B C10B B6B -122.63(15) . . . . ? C44B Co4B C10B B6B -140.0(3) . . . . ? C42B Co4B C10B B6B -82.76(15) . . . . ? C43B Co4B C10B B6B -63.39(19) . . . . ? C45B Co4B C10B B6B -154.27(14) . . . . ? B7B Co4B C10B B6B 139.77(18) . . . . ? B3B Co4B C10B B6B 108.23(14) . . . . ? B2B Co4B C10B B6B 31.44(14) . . . . ? C1B Co4B C10B B12B 36.8(2) . . . . ? C41B Co4B C10B B12B -155.6(2) . . . . ? C44B Co4B C10B B12B -172.9(3) . . . . ? C42B Co4B C10B B12B -115.7(2) . . . . ? C43B Co4B C10B B12B -96.3(2) . . . . ? C45B Co4B C10B B12B 172.78(18) . . . . ? B7B Co4B C10B B12B 106.8(2) . . . . ? B6B Co4B C10B B12B -32.96(18) . . . . ? B3B Co4B C10B B12B 75.3(2) . . . . ? B2B Co4B C10B B12B -1.5(2) . . . . ? C1B Co4B C10B B13B -37.8(2) . . . . ? C41B Co4B C10B B13B 129.7(2) . . . . ? C44B Co4B C10B B13B 112.4(3) . . . . ? C42B Co4B C10B B13B 169.62(19) . . . . ? C43B Co4B C10B B13B -171.01(18) . . . . ? C45B Co4B C10B B13B 98.1(2) . . . . ? B7B Co4B C10B B13B 32.15(18) . . . . ? B6B Co4B C10B B13B -107.6(2) . . . . ? B3B Co4B C10B B13B 0.60(19) . . . . ? B2B Co4B C10B B13B -76.2(2) . . . . ? B12B B9B B11B B8B 97.0(2) . . . . ? B6B B9B B11B B8B 57.0(3) . . . . ? B2B B9B B11B B8B -9.5(3) . . . . ? B5B B9B B11B B8B -40.6(2) . . . . ? B12B B9B B11B B13B 33.09(19) . . . . ? B6B B9B B11B B13B -6.9(3) . . . . ? B2B B9B B11B B13B -73.4(3) . . . . ? B5B B9B B11B B13B -104.5(2) . . . . ? B6B B9B B11B B12B -39.98(19) . . . . ? B2B B9B B11B B12B -106.5(2) . . . . ? B5B B9B B11B B12B -137.6(2) . . . . ? B12B B9B B11B B5B 137.6(2) . . . . ? B6B B9B B11B B5B 97.6(2) . . . . ? B2B B9B B11B B5B 31.1(2) . . . . ? B13B B8B B11B B9B -96.7(2) . . . . ? B7B B8B B11B B9B -56.7(3) . . . . ? B3B B8B B11B B9B 9.1(3) . . . . ? B5B B8B B11B B9B 40.7(2) . . . . ? B7B B8B B11B B13B 39.95(19) . . . . ? B3B B8B B11B B13B 105.8(2) . . . . ? B5B B8B B11B B13B 137.4(2) . . . . ? B13B B8B B11B B12B -32.52(19) . . . . ? B7B B8B B11B B12B 7.4(3) . . . . ? B3B B8B B11B B12B 73.3(3) . . . . ? B5B B8B B11B B12B 104.8(2) . . . . ? B13B B8B B11B B5B -137.4(2) . . . . ? B7B B8B B11B B5B -97.4(2) . . . . ? B3B B8B B11B B5B -31.6(2) . . . . ? C1B B5B B11B B9B -70.0(3) . . . . ? B8B B5B B11B B9B -140.3(2) . . . . ? B2B B5B B11B B9B -25.22(17) . . . . ? B3B B5B B11B B9B -114.70(19) . . . . ? C1B B5B B11B B8B 70.2(3) . . . . ? B9B B5B B11B B8B 140.3(2) . . . . ? B2B B5B B11B B8B 115.05(19) . . . . ? B3B B5B B11B B8B 25.57(17) . . . . ? C1B B5B B11B B13B 32.0(4) . . . . ? B8B B5B B11B B13B -38.23(19) . . . . ? B9B B5B B11B B13B 102.0(2) . . . . ? B2B B5B B11B B13B 76.8(2) . . . . ? B3B B5B B11B B13B -12.7(2) . . . . ? C1B B5B B11B B12B -31.8(4) . . . . ? B8B B5B B11B B12B -102.1(2) . . . . ? B9B B5B B11B B12B 38.22(19) . . . . ? B2B B5B B11B B12B 13.0(3) . . . . ? B3B B5B B11B B12B -76.5(2) . . . . ? B7B C10B B12B B9B 74.3(2) . . . . ? B6B C10B B12B B9B -40.25(18) . . . . ? B13B C10B B12B B9B 106.3(2) . . . . ? Co4B C10B B12B B9B -5.3(3) . . . . ? B7B C10B B12B B13B -31.9(2) . . . . ? B6B C10B B12B B13B -146.5(2) . . . . ? Co4B C10B B12B B13B -111.6(2) . . . . ? B7B C10B B12B B6B 114.6(2) . . . . ? B13B C10B B12B B6B 146.5(2) . . . . ? Co4B C10B B12B B6B 34.96(18) . . . . ? B7B C10B B12B B11B 12.6(3) . . . . ? B6B C10B B12B B11B -102.0(2) . . . . ? B13B C10B B12B B11B 44.51(18) . . . . ? Co4B C10B B12B B11B -67.1(2) . . . . ? B6B B9B B12B C10B 39.40(18) . . . . ? B11B B9B B12B C10B -96.1(2) . . . . ? B2B B9B B12B C10B 11.5(3) . . . . ? B5B B9B B12B C10B -59.2(2) . . . . ? B6B B9B B12B B13B 101.5(2) . . . . ? B11B B9B B12B B13B -34.0(2) . . . . ? B2B B9B B12B B13B 73.6(3) . . . . ? B5B B9B B12B B13B 2.9(3) . . . . ? B11B B9B B12B B6B -135.5(2) . . . . ? B2B B9B B12B B6B -27.9(2) . . . . ? B5B B9B B12B B6B -98.6(2) . . . . ? B6B B9B B12B B11B 135.5(2) . . . . ? B2B B9B B12B B11B 107.6(2) . . . . ? B5B B9B B12B B11B 36.87(18) . . . . ? B9B B6B B12B C10B -133.4(2) . . . . ? B2B B6B B12B C10B -106.2(2) . . . . ? Co4B B6B B12B C10B -31.05(16) . . . . ? C10B B6B B12B B9B 133.4(2) . . . . ? B2B B6B B12B B9B 27.2(2) . . . . ? Co4B B6B B12B B9B 102.35(19) . . . . ? C10B B6B B12B B13B 30.34(19) . . . . ? B9B B6B B12B B13B -103.1(2) . . . . ? B2B B6B B12B B13B -75.8(3) . . . . ? Co4B B6B B12B B13B -0.7(3) . . . . ? C10B B6B B12B B11B 94.1(2) . . . . ? B9B B6B B12B B11B -39.29(19) . . . . ? B2B B6B B12B B11B -12.1(3) . . . . ? Co4B B6B B12B B11B 63.1(2) . . . . ? B9B B11B B12B C10B 99.1(2) . . . . ? B8B B11B B12B C10B -11.6(3) . . . . ? B13B B11B B12B C10B -44.00(18) . . . . ? B5B B11B B12B C10B 58.1(2) . . . . ? B8B B11B B12B B9B -110.7(2) . . . . ? B13B B11B B12B B9B -143.1(2) . . . . ? B5B B11B B12B B9B -41.0(2) . . . . ? B9B B11B B12B B13B 143.1(2) . . . . ? B8B B11B B12B B13B 32.36(19) . . . . ? B5B B11B B12B B13B 102.1(2) . . . . ? B9B B11B B12B B6B 39.14(19) . . . . ? B8B B11B B12B B6B -71.6(2) . . . . ? B13B B11B B12B B6B -103.9(2) . . . . ? B5B B11B B12B B6B -1.8(3) . . . . ? B7B C10B B13B B8B 40.64(19) . . . . ? B6B C10B B13B B8B -73.7(3) . . . . ? B12B C10B B13B B8B -106.5(2) . . . . ? Co4B C10B B13B B8B 6.5(3) . . . . ? B6B C10B B13B B7B -114.3(2) . . . . ? B12B C10B B13B B7B -147.1(2) . . . . ? Co4B C10B B13B B7B -34.13(18) . . . . ? B7B C10B B13B B12B 147.1(2) . . . . ? B6B C10B B13B B12B 32.8(2) . . . . ? Co4B C10B B13B B12B 113.0(2) . . . . ? B7B C10B B13B B11B 102.6(2) . . . . ? B6B C10B B13B B11B -11.7(3) . . . . ? B12B C10B B13B B11B -44.51(18) . . . . ? Co4B C10B B13B B11B 68.5(2) . . . . ? B7B B8B B13B C10B -39.26(18) . . . . ? B11B B8B B13B C10B 95.5(2) . . . . ? B3B B8B B13B C10B -12.3(3) . . . . ? B5B B8B B13B C10B 58.4(2) . . . . ? B11B B8B B13B B7B 134.7(2) . . . . ? B3B B8B B13B B7B 26.9(2) . . . . ? B5B B8B B13B B7B 97.6(2) . . . . ? B7B B8B B13B B12B -101.2(2) . . . . ? B11B B8B B13B B12B 33.5(2) . . . . ? B3B B8B B13B B12B -74.3(3) . . . . ? B5B B8B B13B B12B -3.6(3) . . . . ? B7B B8B B13B B11B -134.7(2) . . . . ? B3B B8B B13B B11B -107.8(2) . . . . ? B5B B8B B13B B11B -37.09(18) . . . . ? B8B B7B B13B C10B 133.7(2) . . . . ? B3B B7B B13B C10B 107.3(2) . . . . ? Co4B B7B B13B C10B 31.41(16) . . . . ? C10B B7B B13B B8B -133.7(2) . . . . ? B3B B7B B13B B8B -26.3(2) . . . . ? Co4B B7B B13B B8B -102.2(2) . . . . ? C10B B7B B13B B12B -29.63(19) . . . . ? B8B B7B B13B B12B 104.0(2) . . . . ? B3B B7B B13B B12B 77.7(3) . . . . ? Co4B B7B B13B B12B 1.8(3) . . . . ? C10B B7B B13B B11B -93.6(2) . . . . ? B8B B7B B13B B11B 40.11(19) . . . . ? B3B B7B B13B B11B 13.8(3) . . . . ? Co4B B7B B13B B11B -62.1(2) . . . . ? B9B B12B B13B C10B -94.0(2) . . . . ? B6B B12B B13B C10B -29.86(18) . . . . ? B11B B12B B13B C10B -127.9(2) . . . . ? C10B B12B B13B B8B 94.5(2) . . . . ? B9B B12B B13B B8B 0.4(3) . . . . ? B6B B12B B13B B8B 64.6(3) . . . . ? B11B B12B B13B B8B -33.4(2) . . . . ? C10B B12B B13B B7B 29.23(18) . . . . ? B9B B12B B13B B7B -64.8(3) . . . . ? B6B B12B B13B B7B -0.6(3) . . . . ? B11B B12B B13B B7B -98.7(2) . . . . ? C10B B12B B13B B11B 127.9(2) . . . . ? B9B B12B B13B B11B 33.9(2) . . . . ? B6B B12B B13B B11B 98.0(2) . . . . ? B9B B11B B13B C10B 10.8(2) . . . . ? B8B B11B B13B C10B -100.0(2) . . . . ? B12B B11B B13B C10B 43.73(17) . . . . ? B5B B11B B13B C10B -59.1(2) . . . . ? B9B B11B B13B B8B 110.8(2) . . . . ? B12B B11B B13B B8B 143.8(2) . . . . ? B5B B11B B13B B8B 40.96(19) . . . . ? B9B B11B B13B B7B 70.5(3) . . . . ? B8B B11B B13B B7B -40.32(19) . . . . ? B12B B11B B13B B7B 103.5(2) . . . . ? B5B B11B B13B B7B 0.6(3) . . . . ? B9B B11B B13B B12B -32.98(19) . . . . ? B8B B11B B13B B12B -143.8(2) . . . . ? B5B B11B B13B B12B -102.8(2) . . . . ? C1B Co4B C41B C45B 11.7(4) . . . . ? C44B Co4B C41B C45B 37.77(15) . . . . ? C42B Co4B C41B C45B 119.1(2) . . . . ? C43B Co4B C41B C45B 81.50(16) . . . . ? C10B Co4B C41B C45B -136.00(16) . . . . ? B7B Co4B C41B C45B -88.91(16) . . . . ? B6B Co4B C41B C45B -179.33(15) . . . . ? B3B Co4B C41B C45B -45.8(2) . . . . ? B2B Co4B C41B C45B 131.9(2) . . . . ? C1B Co4B C41B C42B -107.4(3) . . . . ? C44B Co4B C41B C42B -81.32(17) . . . . ? C43B Co4B C41B C42B -37.60(16) . . . . ? C45B Co4B C41B C42B -119.1(2) . . . . ? C10B Co4B C41B C42B 104.91(17) . . . . ? B7B Co4B C41B C42B 152.00(17) . . . . ? B6B Co4B C41B C42B 61.57(19) . . . . ? B3B Co4B C41B C42B -164.85(16) . . . . ? B2B Co4B C41B C42B 12.8(3) . . . . ? C45B C41B C42B C43B -0.4(3) . . . . ? Co4B C41B C42B C43B 59.93(18) . . . . ? C45B C41B C42B Co4B -60.38(18) . . . . ? C1B Co4B C42B C43B 25.3(3) . . . . ? C41B Co4B C42B C43B -118.6(2) . . . . ? C44B Co4B C42B C43B -37.55(16) . . . . ? C45B Co4B C42B C43B -81.02(17) . . . . ? C10B Co4B C42B C43B 160.24(16) . . . . ? B7B Co4B C42B C43B -157.66(17) . . . . ? B6B Co4B C42B C43B 113.63(17) . . . . ? B3B Co4B C42B C43B -67.1(5) . . . . ? B2B Co4B C42B C43B 67.47(19) . . . . ? C1B Co4B C42B C41B 143.89(18) . . . . ? C44B Co4B C42B C41B 81.06(17) . . . . ? C43B Co4B C42B C41B 118.6(2) . . . . ? C45B Co4B C42B C41B 37.59(16) . . . . ? C10B Co4B C42B C41B -81.15(17) . . . . ? B7B Co4B C42B C41B -39.1(2) . . . . ? B6B Co4B C42B C41B -127.76(17) . . . . ? B3B Co4B C42B C41B 51.5(5) . . . . ? B2B Co4B C42B C41B -173.92(15) . . . . ? C41B C42B C43B C44B 0.1(3) . . . . ? Co4B C42B C43B C44B 59.52(17) . . . . ? C41B C42B C43B Co4B -59.44(18) . . . . ? C1B Co4B C43B C42B -163.97(16) . . . . ? C41B Co4B C43B C42B 38.03(17) . . . . ? C44B Co4B C43B C42B 119.3(2) . . . . ? C45B Co4B C43B C42B 81.81(18) . . . . ? C10B Co4B C43B C42B -30.3(2) . . . . ? B7B Co4B C43B C42B 72.1(4) . . . . ? B6B Co4B C43B C42B -73.62(18) . . . . ? B3B Co4B C43B C42B 161.11(17) . . . . ? B2B Co4B C43B C42B -122.21(17) . . . . ? C1B Co4B C43B C44B 76.73(17) . . . . ? C41B Co4B C43B C44B -81.27(17) . . . . ? C42B Co4B C43B C44B -119.3(2) . . . . ? C45B Co4B C43B C44B -37.49(15) . . . . ? C10B Co4B C43B C44B -149.61(16) . . . . ? B7B Co4B C43B C44B -47.2(5) . . . . ? B6B Co4B C43B C44B 167.08(15) . . . . ? B3B Co4B C43B C44B 41.8(2) . . . . ? B2B Co4B C43B C44B 118.49(16) . . . . ? C42B C43B C44B C45B 0.3(3) . . . . ? Co4B C43B C44B C45B 60.01(17) . . . . ? C42B C43B C44B Co4B -59.70(18) . . . . ? C1B Co4B C44B C45B 132.20(16) . . . . ? C41B Co4B C44B C45B -37.97(16) . . . . ? C42B Co4B C44B C45B -81.84(17) . . . . ? C43B Co4B C44B C45B -119.1(2) . . . . ? C10B Co4B C44B C45B -19.1(4) . . . . ? B7B Co4B C44B C45B 45.2(2) . . . . ? B6B Co4B C44B C45B -141.59(19) . . . . ? B3B Co4B C44B C45B 90.73(16) . . . . ? B2B Co4B C44B C45B 170.09(15) . . . . ? C1B Co4B C44B C43B -108.71(17) . . . . ? C41B Co4B C44B C43B 81.12(18) . . . . ? C42B Co4B C44B C43B 37.26(16) . . . . ? C45B Co4B C44B C43B 119.1(2) . . . . ? C10B Co4B C44B C43B 99.9(3) . . . . ? B7B Co4B C44B C43B 164.32(16) . . . . ? B6B Co4B C44B C43B -22.5(3) . . . . ? B3B Co4B C44B C43B -150.18(16) . . . . ? B2B Co4B C44B C43B -70.82(18) . . . . ? C43B C44B C45B C41B -0.6(3) . . . . ? Co4B C44B C45B C41B 59.33(17) . . . . ? C43B C44B C45B Co4B -59.91(17) . . . . ? C42B C41B C45B C44B 0.6(3) . . . . ? Co4B C41B C45B C44B -59.66(17) . . . . ? C42B C41B C45B Co4B 60.29(18) . . . . ? C1B Co4B C45B C44B -56.37(18) . . . . ? C41B Co4B C45B C44B 118.5(2) . . . . ? C42B Co4B C45B C44B 80.88(17) . . . . ? C43B Co4B C45B C44B 37.61(16) . . . . ? C10B Co4B C45B C44B 172.61(15) . . . . ? B7B Co4B C45B C44B -145.24(17) . . . . ? B6B Co4B C45B C44B 120.0(3) . . . . ? B3B Co4B C45B C44B -95.52(17) . . . . ? B2B Co4B C45B C44B -19.2(3) . . . . ? C1B Co4B C45B C41B -174.92(15) . . . . ? C44B Co4B C45B C41B -118.5(2) . . . . ? C42B Co4B C45B C41B -37.66(16) . . . . ? C43B Co4B C45B C41B -80.93(17) . . . . ? C10B Co4B C45B C41B 54.07(19) . . . . ? B7B Co4B C45B C41B 96.22(17) . . . . ? B6B Co4B C45B C41B 1.5(3) . . . . ? B3B Co4B C45B C41B 145.94(16) . . . . ? B2B Co4B C45B C41B -137.8(2) . . . . ? C41C Co4C C1C B2C 88.27(17) . . . . ? C42C Co4C C1C B2C 128.50(18) . . . . ? C44C Co4C C1C B2C 112.5(4) . . . . ? C43C Co4C C1C B2C 156.20(16) . . . . ? C45C Co4C C1C B2C 65.1(2) . . . . ? C10C Co4C C1C B2C -68.08(16) . . . . ? B7C Co4C C1C B2C -111.87(16) . . . . ? B6C Co4C C1C B2C -25.19(16) . . . . ? B3C Co4C C1C B2C -136.7(2) . . . . ? C41C Co4C C1C B3C -135.05(17) . . . . ? C42C Co4C C1C B3C -94.83(18) . . . . ? C44C Co4C C1C B3C -110.9(4) . . . . ? C43C Co4C C1C B3C -67.12(19) . . . . ? C45C Co4C C1C B3C -158.24(17) . . . . ? C10C Co4C C1C B3C 68.59(16) . . . . ? B7C Co4C C1C B3C 24.80(15) . . . . ? B6C Co4C C1C B3C 111.48(16) . . . . ? B2C Co4C C1C B3C 136.7(2) . . . . ? C41C Co4C C1C B5C 157.57(18) . . . . ? C42C Co4C C1C B5C -162.20(19) . . . . ? C44C Co4C C1C B5C -178.2(4) . . . . ? C43C Co4C C1C B5C -134.50(17) . . . . ? C45C Co4C C1C B5C 134.39(18) . . . . ? C10C Co4C C1C B5C 1.22(18) . . . . ? B7C Co4C C1C B5C -42.57(17) . . . . ? B6C Co4C C1C B5C 44.11(17) . . . . ? B3C Co4C C1C B5C -67.38(19) . . . . ? B2C Co4C C1C B5C 69.30(19) . . . . ? B3C C1C B2C B9C 41.7(4) . . . . ? B5C C1C B2C B9C -17.4(2) . . . . ? Co4C C1C B2C B9C 99.23(19) . . . . ? B3C C1C B2C B6C -23.0(4) . . . . ? B5C C1C B2C B6C -82.2(2) . . . . ? Co4C C1C B2C B6C 34.5(2) . . . . ? B3C C1C B2C B5C 59.1(3) . . . . ? Co4C C1C B2C B5C 116.63(14) . . . . ? B3C C1C B2C Co4C -57.5(2) . . . . ? B5C C1C B2C Co4C -116.63(14) . . . . ? C41C Co4C B2C C1C -96.99(18) . . . . ? C42C Co4C B2C C1C -62.76(19) . . . . ? C44C Co4C B2C C1C -151.57(18) . . . . ? C43C Co4C B2C C1C -67.8(4) . . . . ? C45C Co4C B2C C1C -134.42(17) . . . . ? C10C Co4C B2C C1C 116.18(15) . . . . ? B7C Co4C B2C C1C 71.30(16) . . . . ? B6C Co4C B2C C1C 145.8(2) . . . . ? B3C Co4C B2C C1C 28.26(15) . . . . ? C1C Co4C B2C B9C -107.3(2) . . . . ? C41C Co4C B2C B9C 155.70(19) . . . . ? C42C Co4C B2C B9C -170.07(16) . . . . ? C44C Co4C B2C B9C 101.1(2) . . . . ? C43C Co4C B2C B9C -175.1(3) . . . . ? C45C Co4C B2C B9C 118.27(18) . . . . ? C10C Co4C B2C B9C 8.87(17) . . . . ? B7C Co4C B2C B9C -36.01(18) . . . . ? B6C Co4C B2C B9C 38.49(16) . . . . ? B3C Co4C B2C B9C -79.05(17) . . . . ? C1C Co4C B2C B6C -145.8(2) . . . . ? C41C Co4C B2C B6C 117.20(17) . . . . ? C42C Co4C B2C B6C 151.44(15) . . . . ? C44C Co4C B2C B6C 62.6(2) . . . . ? C43C Co4C B2C B6C 146.4(3) . . . . ? C45C Co4C B2C B6C 79.78(16) . . . . ? C10C Co4C B2C B6C -29.62(14) . . . . ? B7C Co4C B2C B6C -74.51(14) . . . . ? B3C Co4C B2C B6C -117.54(15) . . . . ? C1C Co4C B2C B5C -48.28(15) . . . . ? C41C Co4C B2C B5C -145.27(16) . . . . ? C42C Co4C B2C B5C -111.03(16) . . . . ? C44C Co4C B2C B5C 160.15(16) . . . . ? C43C Co4C B2C B5C -116.1(3) . . . . ? C45C Co4C B2C B5C 177.30(15) . . . . ? C10C Co4C B2C B5C 67.90(13) . . . . ? B7C Co4C B2C B5C 23.02(15) . . . . ? B6C Co4C B2C B5C 97.53(17) . . . . ? B3C Co4C B2C B5C -20.01(13) . . . . ? B2C C1C B3C B8C -41.4(4) . . . . ? B5C C1C B3C B8C 18.2(2) . . . . ? Co4C C1C B3C B8C -99.3(2) . . . . ? B2C C1C B3C B7C 24.0(4) . . . . ? B5C C1C B3C B7C 83.6(2) . . . . ? Co4C C1C B3C B7C -33.96(19) . . . . ? B2C C1C B3C B5C -59.6(3) . . . . ? Co4C C1C B3C B5C -117.55(14) . . . . ? B2C C1C B3C Co4C 57.9(2) . . . . ? B5C C1C B3C Co4C 117.55(14) . . . . ? C41C Co4C B3C C1C 59.10(19) . . . . ? C42C Co4C B3C C1C 89.91(17) . . . . ? C44C Co4C B3C C1C 151.80(17) . . . . ? C43C Co4C B3C C1C 131.25(16) . . . . ? C45C Co4C B3C C1C 73.8(4) . . . . ? C10C Co4C B3C C1C -115.78(15) . . . . ? B7C Co4C B3C C1C -146.5(2) . . . . ? B6C Co4C B3C C1C -71.11(16) . . . . ? B2C Co4C B3C C1C -28.04(15) . . . . ? C1C Co4C B3C B8C 109.0(2) . . . . ? C41C Co4C B3C B8C 168.06(17) . . . . ? C42C Co4C B3C B8C -161.12(19) . . . . ? C44C Co4C B3C B8C -99.2(2) . . . . ? C43C Co4C B3C B8C -119.78(19) . . . . ? C45C Co4C B3C B8C -177.3(4) . . . . ? C10C Co4C B3C B8C -6.81(17) . . . . ? B7C Co4C B3C B8C -37.57(16) . . . . ? B6C Co4C B3C B8C 37.86(18) . . . . ? B2C Co4C B3C B8C 80.92(18) . . . . ? C1C Co4C B3C B7C 146.5(2) . . . . ? C41C Co4C B3C B7C -154.37(15) . . . . ? C42C Co4C B3C B7C -123.55(16) . . . . ? C44C Co4C B3C B7C -61.7(2) . . . . ? C43C Co4C B3C B7C -82.22(16) . . . . ? C45C Co4C B3C B7C -139.7(4) . . . . ? C10C Co4C B3C B7C 30.76(13) . . . . ? B6C Co4C B3C B7C 75.43(14) . . . . ? B2C Co4C B3C B7C 118.49(14) . . . . ? C1C Co4C B3C B5C 48.37(15) . . . . ? C41C Co4C B3C B5C 107.46(17) . . . . ? C42C Co4C B3C B5C 138.28(17) . . . . ? C44C Co4C B3C B5C -159.83(15) . . . . ? C43C Co4C B3C B5C 179.62(16) . . . . ? C45C Co4C B3C B5C 122.1(4) . . . . ? C10C Co4C B3C B5C -67.41(14) . . . . ? B7C Co4C B3C B5C -98.16(17) . . . . ? B6C Co4C B3C B5C -22.74(16) . . . . ? B2C Co4C B3C B5C 20.32(14) . . . . ? B2C C1C B5C B11C 67.4(3) . . . . ? B3C C1C B5C B11C -68.4(3) . . . . ? Co4C C1C B5C B11C -1.4(3) . . . . ? B2C C1C B5C B9C 15.23(18) . . . . ? B3C C1C B5C B9C -120.64(19) . . . . ? Co4C C1C B5C B9C -53.6(2) . . . . ? B2C C1C B5C B8C 120.26(19) . . . . ? B3C C1C B5C B8C -15.61(18) . . . . ? Co4C C1C B5C B8C 51.4(2) . . . . ? B2C C1C B5C B3C 135.9(2) . . . . ? Co4C C1C B5C B3C 67.03(16) . . . . ? B3C C1C B5C B2C -135.9(2) . . . . ? Co4C C1C B5C B2C -68.85(16) . . . . ? B8C B3C B5C C1C -160.9(2) . . . . ? B7C B3C B5C C1C -116.7(2) . . . . ? Co4C B3C B5C C1C -52.38(14) . . . . ? C1C B3C B5C B11C 135.0(2) . . . . ? B8C B3C B5C B11C -25.96(18) . . . . ? B7C B3C B5C B11C 18.3(2) . . . . ? Co4C B3C B5C B11C 82.61(18) . . . . ? C1C B3C B5C B9C 75.6(2) . . . . ? B8C B3C B5C B9C -85.4(2) . . . . ? B7C B3C B5C B9C -41.2(3) . . . . ? Co4C B3C B5C B9C 23.2(2) . . . . ? C1C B3C B5C B8C 160.9(2) . . . . ? B7C B3C B5C B8C 44.24(17) . . . . ? Co4C B3C B5C B8C 108.56(17) . . . . ? C1C B3C B5C B2C 30.66(16) . . . . ? B8C B3C B5C B2C -130.29(18) . . . . ? B7C B3C B5C B2C -86.05(18) . . . . ? Co4C B3C B5C B2C -21.72(14) . . . . ? B9C B2C B5C C1C 161.4(2) . . . . ? B6C B2C B5C C1C 116.7(2) . . . . ? Co4C B2C B5C C1C 52.39(14) . . . . ? C1C B2C B5C B11C -135.4(2) . . . . ? B9C B2C B5C B11C 25.96(17) . . . . ? B6C B2C B5C B11C -18.8(2) . . . . ? Co4C B2C B5C B11C -83.06(17) . . . . ? C1C B2C B5C B9C -161.4(2) . . . . ? B6C B2C B5C B9C -44.75(17) . . . . ? Co4C B2C B5C B9C -109.02(16) . . . . ? C1C B2C B5C B8C -75.9(2) . . . . ? B9C B2C B5C B8C 85.5(2) . . . . ? B6C B2C B5C B8C 40.8(2) . . . . ? Co4C B2C B5C B8C -23.5(2) . . . . ? C1C B2C B5C B3C -30.95(16) . . . . ? B9C B2C B5C B3C 130.45(18) . . . . ? B6C B2C B5C B3C 85.70(18) . . . . ? Co4C B2C B5C B3C 21.43(14) . . . . ? C1C B2C B6C C10C 9.2(3) . . . . ? B9C B2C B6C C10C -92.9(2) . . . . ? B5C B2C B6C C10C -47.4(2) . . . . ? Co4C B2C B6C C10C 43.01(18) . . . . ? C1C B2C B6C B12C 76.2(3) . . . . ? B9C B2C B6C B12C -25.91(19) . . . . ? B5C B2C B6C B12C 19.6(2) . . . . ? Co4C B2C B6C B12C 110.01(19) . . . . ? C1C B2C B6C B9C 102.1(2) . . . . ? B5C B2C B6C B9C 45.54(16) . . . . ? Co4C B2C B6C B9C 135.92(16) . . . . ? C1C B2C B6C Co4C -33.8(2) . . . . ? B9C B2C B6C Co4C -135.92(16) . . . . ? B5C B2C B6C Co4C -90.37(14) . . . . ? C1C Co4C B6C C10C -115.03(14) . . . . ? C41C Co4C B6C C10C 147.42(15) . . . . ? C42C Co4C B6C C10C 151.5(2) . . . . ? C44C Co4C B6C C10C 77.94(16) . . . . ? C43C Co4C B6C C10C 63.0(2) . . . . ? C45C Co4C B6C C10C 114.31(15) . . . . ? B7C Co4C B6C C10C -27.96(13) . . . . ? B3C Co4C B6C C10C -75.39(14) . . . . ? B2C Co4C B6C C10C -137.13(19) . . . . ? C1C Co4C B6C B12C -84.67(19) . . . . ? C41C Co4C B6C B12C 177.78(19) . . . . ? C42C Co4C B6C B12C -178.2(2) . . . . ? C44C Co4C B6C B12C 108.3(2) . . . . ? C43C Co4C B6C B12C 93.3(2) . . . . ? C45C Co4C B6C B12C 144.7(2) . . . . ? C10C Co4C B6C B12C 30.36(16) . . . . ? B7C Co4C B6C B12C 2.40(18) . . . . ? B3C Co4C B6C B12C -45.0(2) . . . . ? B2C Co4C B6C B12C -106.8(2) . . . . ? C1C Co4C B6C B9C -18.89(18) . . . . ? C41C Co4C B6C B9C -116.44(19) . . . . ? C42C Co4C B6C B9C -112.4(3) . . . . ? C44C Co4C B6C B9C 174.09(18) . . . . ? C43C Co4C B6C B9C 159.13(18) . . . . ? C45C Co4C B6C B9C -149.55(19) . . . . ? C10C Co4C B6C B9C 96.1(2) . . . . ? B7C Co4C B6C B9C 68.19(18) . . . . ? B3C Co4C B6C B9C 20.75(19) . . . . ? B2C Co4C B6C B9C -40.99(17) . . . . ? C1C Co4C B6C B2C 22.10(14) . . . . ? C41C Co4C B6C B2C -75.45(17) . . . . ? C42C Co4C B6C B2C -71.4(3) . . . . ? C44C Co4C B6C B2C -144.92(15) . . . . ? C43C Co4C B6C B2C -159.89(19) . . . . ? C45C Co4C B6C B2C -108.56(16) . . . . ? C10C Co4C B6C B2C 137.13(19) . . . . ? B7C Co4C B6C B2C 109.18(14) . . . . ? B3C Co4C B6C B2C 61.74(15) . . . . ? C1C B3C B7C C10C -10.8(3) . . . . ? B8C B3C B7C C10C 92.7(2) . . . . ? B5C B3C B7C C10C 47.0(2) . . . . ? Co4C B3C B7C C10C -44.37(17) . . . . ? C1C B3C B7C B8C -103.5(3) . . . . ? B5C B3C B7C B8C -45.71(17) . . . . ? Co4C B3C B7C B8C -137.10(16) . . . . ? C1C B3C B7C B13C -77.2(3) . . . . ? B8C B3C B7C B13C 26.3(2) . . . . ? B5C B3C B7C B13C -19.4(2) . . . . ? Co4C B3C B7C B13C -110.77(19) . . . . ? C1C B3C B7C Co4C 33.6(2) . . . . ? B8C B3C B7C Co4C 137.10(16) . . . . ? B5C B3C B7C Co4C 91.39(15) . . . . ? C1C Co4C B7C C10C 113.88(13) . . . . ? C41C Co4C B7C C10C -140.2(4) . . . . ? C42C Co4C B7C C10C -151.98(14) . . . . ? C44C Co4C B7C C10C -79.50(15) . . . . ? C43C Co4C B7C C10C -118.49(16) . . . . ? C45C Co4C B7C C10C -62.4(2) . . . . ? B6C Co4C B7C C10C 27.73(13) . . . . ? B3C Co4C B7C C10C 135.68(18) . . . . ? B2C Co4C B7C C10C 74.57(14) . . . . ? C1C Co4C B7C B8C 18.30(18) . . . . ? C41C Co4C B7C B8C 124.2(4) . . . . ? C42C Co4C B7C B8C 112.44(19) . . . . ? C44C Co4C B7C B8C -175.08(18) . . . . ? C43C Co4C B7C B8C 145.9(2) . . . . ? C45C Co4C B7C B8C -157.93(19) . . . . ? C10C Co4C B7C B8C -95.6(2) . . . . ? B6C Co4C B7C B8C -67.84(18) . . . . ? B3C Co4C B7C B8C 40.11(17) . . . . ? B2C Co4C B7C B8C -21.01(19) . . . . ? C1C Co4C B7C B13C 84.11(19) . . . . ? C41C Co4C B7C B13C -170.0(3) . . . . ? C42C Co4C B7C B13C 178.26(17) . . . . ? C44C Co4C B7C B13C -109.27(19) . . . . ? C43C Co4C B7C B13C -148.3(2) . . . . ? C45C Co4C B7C B13C -92.1(2) . . . . ? C10C Co4C B7C B13C -29.76(16) . . . . ? B6C Co4C B7C B13C -2.03(18) . . . . ? B3C Co4C B7C B13C 105.9(2) . . . . ? B2C Co4C B7C B13C 44.8(2) . . . . ? C1C Co4C B7C B3C -21.81(14) . . . . ? C41C Co4C B7C B3C 84.1(4) . . . . ? C42C Co4C B7C B3C 72.34(16) . . . . ? C44C Co4C B7C B3C 144.82(14) . . . . ? C43C Co4C B7C B3C 105.82(16) . . . . ? C45C Co4C B7C B3C 161.97(18) . . . . ? C10C Co4C B7C B3C -135.68(18) . . . . ? B6C Co4C B7C B3C -107.95(14) . . . . ? B2C Co4C B7C B3C -61.11(14) . . . . ? C10C B7C B8C B13C 40.55(18) . . . . ? B3C B7C B8C B13C 151.8(2) . . . . ? Co4C B7C B8C B13C 108.93(19) . . . . ? C10C B7C B8C B11C -0.7(3) . . . . ? B13C B7C B8C B11C -41.28(19) . . . . ? B3C B7C B8C B11C 110.5(2) . . . . ? Co4C B7C B8C B11C 67.7(2) . . . . ? C10C B7C B8C B3C -111.2(2) . . . . ? B13C B7C B8C B3C -151.8(2) . . . . ? Co4C B7C B8C B3C -42.83(16) . . . . ? C10C B7C B8C B5C -61.4(2) . . . . ? B13C B7C B8C B5C -101.9(2) . . . . ? B3C B7C B8C B5C 49.85(18) . . . . ? Co4C B7C B8C B5C 7.0(2) . . . . ? C1C B3C B8C B13C 80.8(3) . . . . ? B7C B3C B8C B13C -27.4(2) . . . . ? B5C B3C B8C B13C 98.4(2) . . . . ? Co4C B3C B8C B13C 12.8(3) . . . . ? C1C B3C B8C B7C 108.2(2) . . . . ? B5C B3C B8C B7C 125.79(19) . . . . ? Co4C B3C B8C B7C 40.20(15) . . . . ? C1C B3C B8C B11C 11.0(3) . . . . ? B7C B3C B8C B11C -97.2(2) . . . . ? B5C B3C B8C B11C 28.57(19) . . . . ? Co4C B3C B8C B11C -57.0(2) . . . . ? C1C B3C B8C B5C -17.6(2) . . . . ? B7C B3C B8C B5C -125.79(19) . . . . ? Co4C B3C B8C B5C -85.59(16) . . . . ? C1C B5C B8C B13C -97.2(2) . . . . ? B11C B5C B8C B13C 38.22(19) . . . . ? B9C B5C B8C B13C 5.0(2) . . . . ? B3C B5C B8C B13C -111.3(2) . . . . ? B2C B5C B8C B13C -51.2(3) . . . . ? C1C B5C B8C B7C -33.6(2) . . . . ? B11C B5C B8C B7C 101.8(2) . . . . ? B9C B5C B8C B7C 68.6(2) . . . . ? B3C B5C B8C B7C -47.71(17) . . . . ? B2C B5C B8C B7C 12.4(3) . . . . ? C1C B5C B8C B11C -135.4(2) . . . . ? B9C B5C B8C B11C -33.19(17) . . . . ? B3C B5C B8C B11C -149.5(2) . . . . ? B2C B5C B8C B11C -89.4(2) . . . . ? C1C B5C B8C B3C 14.13(17) . . . . ? B11C B5C B8C B3C 149.5(2) . . . . ? B9C B5C B8C B3C 116.33(19) . . . . ? B2C B5C B8C B3C 60.1(2) . . . . ? C10C B6C B9C B12C -40.61(17) . . . . ? B2C B6C B9C B12C -152.4(2) . . . . ? Co4C B6C B9C B12C -108.55(18) . . . . ? C10C B6C B9C B11C -0.3(2) . . . . ? B12C B6C B9C B11C 40.32(19) . . . . ? B2C B6C B9C B11C -112.1(2) . . . . ? Co4C B6C B9C B11C -68.2(2) . . . . ? C10C B6C B9C B2C 111.8(2) . . . . ? B12C B6C B9C B2C 152.4(2) . . . . ? Co4C B6C B9C B2C 43.88(16) . . . . ? C10C B6C B9C B5C 60.7(2) . . . . ? B12C B6C B9C B5C 101.3(2) . . . . ? B2C B6C B9C B5C -51.16(18) . . . . ? Co4C B6C B9C B5C -7.3(2) . . . . ? C1C B2C B9C B12C -81.5(3) . . . . ? B6C B2C B9C B12C 26.52(19) . . . . ? B5C B2C B9C B12C -98.4(2) . . . . ? Co4C B2C B9C B12C -14.7(2) . . . . ? C1C B2C B9C B11C -12.3(3) . . . . ? B6C B2C B9C B11C 95.8(2) . . . . ? B5C B2C B9C B11C -29.13(19) . . . . ? Co4C B2C B9C B11C 54.6(2) . . . . ? C1C B2C B9C B6C -108.1(2) . . . . ? B5C B2C B9C B6C -124.89(18) . . . . ? Co4C B2C B9C B6C -41.21(15) . . . . ? C1C B2C B9C B5C 16.8(2) . . . . ? B6C B2C B9C B5C 124.89(18) . . . . ? Co4C B2C B9C B5C 83.68(16) . . . . ? C1C B5C B9C B12C 97.7(2) . . . . ? B11C B5C B9C B12C -38.10(18) . . . . ? B8C B5C B9C B12C -4.8(2) . . . . ? B3C B5C B9C B12C 51.3(3) . . . . ? B2C B5C B9C B12C 111.3(2) . . . . ? C1C B5C B9C B11C 135.8(2) . . . . ? B8C B5C B9C B11C 33.27(17) . . . . ? B3C B5C B9C B11C 89.4(2) . . . . ? B2C B5C B9C B11C 149.4(2) . . . . ? C1C B5C B9C B6C 34.7(2) . . . . ? B11C B5C B9C B6C -101.1(2) . . . . ? B8C B5C B9C B6C -67.8(2) . . . . ? B3C B5C B9C B6C -11.6(3) . . . . ? B2C B5C B9C B6C 48.32(17) . . . . ? C1C B5C B9C B2C -13.65(17) . . . . ? B11C B5C B9C B2C -149.4(2) . . . . ? B8C B5C B9C B2C -116.15(19) . . . . ? B3C B5C B9C B2C -60.0(2) . . . . ? B12C B6C C10C B7C -103.9(2) . . . . ? B9C B6C C10C B7C -63.6(3) . . . . ? B2C B6C C10C B7C 0.5(3) . . . . ? Co4C B6C C10C B7C 44.67(19) . . . . ? B12C B6C C10C B13C -31.9(2) . . . . ? B9C B6C C10C B13C 8.4(3) . . . . ? B2C B6C C10C B13C 72.5(3) . . . . ? Co4C B6C C10C B13C 116.62(19) . . . . ? B9C B6C C10C B12C 40.30(18) . . . . ? B2C B6C C10C B12C 104.4(2) . . . . ? Co4C B6C C10C B12C 148.53(16) . . . . ? B12C B6C C10C Co4C -148.53(16) . . . . ? B9C B6C C10C Co4C -108.24(17) . . . . ? B2C B6C C10C Co4C -44.15(18) . . . . ? B8C B7C C10C B6C 64.0(3) . . . . ? B13C B7C C10C B6C 104.2(2) . . . . ? B3C B7C C10C B6C 0.2(3) . . . . ? Co4C B7C C10C B6C -45.04(19) . . . . ? B8C B7C C10C B13C -40.19(18) . . . . ? B3C B7C C10C B13C -104.0(2) . . . . ? Co4C B7C C10C B13C -149.27(16) . . . . ? B8C B7C C10C B12C -7.8(3) . . . . ? B13C B7C C10C B12C 32.4(2) . . . . ? B3C B7C C10C B12C -71.7(3) . . . . ? Co4C B7C C10C B12C -116.90(19) . . . . ? B8C B7C C10C Co4C 109.08(17) . . . . ? B13C B7C C10C Co4C 149.27(16) . . . . ? B3C B7C C10C Co4C 45.23(17) . . . . ? C1C Co4C C10C B6C 69.30(15) . . . . ? C41C Co4C C10C B6C -64.2(2) . . . . ? C42C Co4C C10C B6C -151.2(3) . . . . ? C44C Co4C C10C B6C -110.87(16) . . . . ? C43C Co4C C10C B6C -147.54(14) . . . . ? C45C Co4C C10C B6C -74.83(16) . . . . ? B7C Co4C C10C B6C 140.21(18) . . . . ? B3C Co4C C10C B6C 108.12(14) . . . . ? B2C Co4C C10C B6C 30.97(14) . . . . ? C1C Co4C C10C B7C -70.91(14) . . . . ? C41C Co4C C10C B7C 155.6(2) . . . . ? C42C Co4C C10C B7C 68.6(3) . . . . ? C44C Co4C C10C B7C 108.92(16) . . . . ? C43C Co4C C10C B7C 72.25(16) . . . . ? C45C Co4C C10C B7C 144.96(15) . . . . ? B6C Co4C C10C B7C -140.21(18) . . . . ? B3C Co4C C10C B7C -32.09(14) . . . . ? B2C Co4C C10C B7C -109.24(14) . . . . ? C1C Co4C C10C B13C -38.7(2) . . . . ? C41C Co4C C10C B13C -172.2(2) . . . . ? C42C Co4C C10C B13C 100.9(3) . . . . ? C44C Co4C C10C B13C 141.1(2) . . . . ? C43C Co4C C10C B13C 104.48(19) . . . . ? C45C Co4C C10C B13C 177.19(18) . . . . ? B7C Co4C C10C B13C 32.23(17) . . . . ? B6C Co4C C10C B13C -108.0(2) . . . . ? B3C Co4C C10C B13C 0.14(19) . . . . ? B2C Co4C C10C B13C -77.01(19) . . . . ? C1C Co4C C10C B12C 36.1(2) . . . . ? C41C Co4C C10C B12C -97.5(3) . . . . ? C42C Co4C C10C B12C 175.6(2) . . . . ? C44C Co4C C10C B12C -144.1(2) . . . . ? C43C Co4C C10C B12C 179.23(18) . . . . ? C45C Co4C C10C B12C -108.1(2) . . . . ? B7C Co4C C10C B12C 107.0(2) . . . . ? B6C Co4C C10C B12C -33.23(18) . . . . ? B3C Co4C C10C B12C 74.9(2) . . . . ? B2C Co4C C10C B12C -2.26(19) . . . . ? B12C B9C B11C B8C 96.3(2) . . . . ? B6C B9C B11C B8C 56.4(3) . . . . ? B2C B9C B11C B8C -9.8(3) . . . . ? B5C B9C B11C B8C -41.4(2) . . . . ? B6C B9C B11C B12C -39.90(19) . . . . ? B2C B9C B11C B12C -106.1(2) . . . . ? B5C B9C B11C B12C -137.7(2) . . . . ? B12C B9C B11C B5C 137.7(2) . . . . ? B6C B9C B11C B5C 97.8(2) . . . . ? B2C B9C B11C B5C 31.6(2) . . . . ? B12C B9C B11C B13C 32.71(19) . . . . ? B6C B9C B11C B13C -7.2(3) . . . . ? B2C B9C B11C B13C -73.4(3) . . . . ? B5C B9C B11C B13C -105.0(2) . . . . ? B13C B8C B11C B9C -96.8(2) . . . . ? B7C B8C B11C B9C -56.0(3) . . . . ? B3C B8C B11C B9C 10.4(3) . . . . ? B5C B8C B11C B9C 41.3(2) . . . . ? B13C B8C B11C B12C -32.30(19) . . . . ? B7C B8C B11C B12C 8.4(3) . . . . ? B3C B8C B11C B12C 74.9(3) . . . . ? B5C B8C B11C B12C 105.7(2) . . . . ? B13C B8C B11C B5C -138.0(2) . . . . ? B7C B8C B11C B5C -97.3(2) . . . . ? B3C B8C B11C B5C -30.9(2) . . . . ? B7C B8C B11C B13C 40.73(19) . . . . ? B3C B8C B11C B13C 107.2(2) . . . . ? B5C B8C B11C B13C 138.0(2) . . . . ? C1C B5C B11C B9C -69.6(3) . . . . ? B8C B5C B11C B9C -140.1(2) . . . . ? B3C B5C B11C B9C -114.81(19) . . . . ? B2C B5C B11C B9C -25.34(17) . . . . ? C1C B5C B11C B8C 70.5(3) . . . . ? B9C B5C B11C B8C 140.1(2) . . . . ? B3C B5C B11C B8C 25.27(17) . . . . ? B2C B5C B11C B8C 114.73(19) . . . . ? C1C B5C B11C B12C -31.1(3) . . . . ? B9C B5C B11C B12C 38.46(18) . . . . ? B8C B5C B11C B12C -101.6(2) . . . . ? B3C B5C B11C B12C -76.3(2) . . . . ? B2C B5C B11C B12C 13.1(2) . . . . ? C1C B5C B11C B13C 32.9(4) . . . . ? B9C B5C B11C B13C 102.5(2) . . . . ? B8C B5C B11C B13C -37.53(19) . . . . ? B3C B5C B11C B13C -12.3(3) . . . . ? B2C B5C B11C B13C 77.2(2) . . . . ? B6C C10C B12C B9C -40.74(18) . . . . ? B7C C10C B12C B9C 74.0(2) . . . . ? B13C C10C B12C B9C 106.5(2) . . . . ? Co4C C10C B12C B9C -5.4(3) . . . . ? B7C C10C B12C B6C 114.7(2) . . . . ? B13C C10C B12C B6C 147.3(2) . . . . ? Co4C C10C B12C B6C 35.38(18) . . . . ? B6C C10C B12C B13C -147.3(2) . . . . ? B7C C10C B12C B13C -32.5(2) . . . . ? Co4C C10C B12C B13C -111.9(2) . . . . ? B6C C10C B12C B11C -102.1(2) . . . . ? B7C C10C B12C B11C 12.6(3) . . . . ? B13C C10C B12C B11C 45.16(18) . . . . ? Co4C C10C B12C B11C -66.7(2) . . . . ? B11C B9C B12C C10C -95.7(2) . . . . ? B6C B9C B12C C10C 39.43(17) . . . . ? B2C B9C B12C C10C 12.6(3) . . . . ? B5C B9C B12C C10C -58.9(2) . . . . ? B11C B9C B12C B6C -135.1(2) . . . . ? B2C B9C B12C B6C -26.8(2) . . . . ? B5C B9C B12C B6C -98.3(2) . . . . ? B11C B9C B12C B13C -33.75(19) . . . . ? B6C B9C B12C B13C 101.4(2) . . . . ? B2C B9C B12C B13C 74.5(3) . . . . ? B5C B9C B12C B13C 3.1(3) . . . . ? B6C B9C B12C B11C 135.1(2) . . . . ? B2C B9C B12C B11C 108.3(2) . . . . ? B5C B9C B12C B11C 36.83(18) . . . . ? B9C B6C B12C C10C -133.35(19) . . . . ? B2C B6C B12C C10C -107.1(2) . . . . ? Co4C B6C B12C C10C -31.76(16) . . . . ? C10C B6C B12C B9C 133.35(19) . . . . ? B2C B6C B12C B9C 26.26(19) . . . . ? Co4C B6C B12C B9C 101.59(19) . . . . ? C10C B6C B12C B13C 29.55(18) . . . . ? B9C B6C B12C B13C -103.8(2) . . . . ? B2C B6C B12C B13C -77.5(3) . . . . ? Co4C B6C B12C B13C -2.2(3) . . . . ? C10C B6C B12C B11C 93.9(2) . . . . ? B9C B6C B12C B11C -39.42(18) . . . . ? B2C B6C B12C B11C -13.2(3) . . . . ? Co4C B6C B12C B11C 62.2(2) . . . . ? B9C B11C B12C C10C 99.5(2) . . . . ? B8C B11C B12C C10C -12.2(3) . . . . ? B5C B11C B12C C10C 58.3(2) . . . . ? B13C B11C B12C C10C -44.12(17) . . . . ? B8C B11C B12C B9C -111.7(2) . . . . ? B5C B11C B12C B9C -41.19(19) . . . . ? B13C B11C B12C B9C -143.7(2) . . . . ? B9C B11C B12C B6C 39.81(19) . . . . ? B8C B11C B12C B6C -71.9(2) . . . . ? B5C B11C B12C B6C -1.4(3) . . . . ? B13C B11C B12C B6C -103.8(2) . . . . ? B9C B11C B12C B13C 143.7(2) . . . . ? B8C B11C B12C B13C 31.91(19) . . . . ? B5C B11C B12C B13C 102.5(2) . . . . ? B6C C10C B13C B8C -73.8(2) . . . . ? B7C C10C B13C B8C 40.76(18) . . . . ? B12C C10C B13C B8C -105.9(2) . . . . ? Co4C C10C B13C B8C 6.7(3) . . . . ? B6C C10C B13C B7C -114.6(2) . . . . ? B12C C10C B13C B7C -146.7(2) . . . . ? Co4C C10C B13C B7C -34.07(17) . . . . ? B6C C10C B13C B12C 32.1(2) . . . . ? B7C C10C B13C B12C 146.7(2) . . . . ? Co4C C10C B13C B12C 112.6(2) . . . . ? B6C C10C B13C B11C -12.3(3) . . . . ? B7C C10C B13C B11C 102.3(2) . . . . ? B12C C10C B13C B11C -44.40(18) . . . . ? Co4C C10C B13C B11C 68.2(2) . . . . ? B7C B8C B13C C10C -39.67(17) . . . . ? B11C B8C B13C C10C 95.0(2) . . . . ? B3C B8C B13C C10C -12.1(3) . . . . ? B5C B8C B13C C10C 58.5(2) . . . . ? B11C B8C B13C B7C 134.6(2) . . . . ? B3C B8C B13C B7C 27.6(2) . . . . ? B5C B8C B13C B7C 98.2(2) . . . . ? B7C B8C B13C B12C -101.7(2) . . . . ? B11C B8C B13C B12C 33.0(2) . . . . ? B3C B8C B13C B12C -74.1(3) . . . . ? B5C B8C B13C B12C -3.5(3) . . . . ? B7C B8C B13C B11C -134.6(2) . . . . ? B3C B8C B13C B11C -107.0(2) . . . . ? B5C B8C B13C B11C -36.46(18) . . . . ? B8C B7C B13C C10C 133.2(2) . . . . ? B3C B7C B13C C10C 106.4(2) . . . . ? Co4C B7C B13C C10C 31.34(16) . . . . ? C10C B7C B13C B8C -133.2(2) . . . . ? B3C B7C B13C B8C -26.8(2) . . . . ? Co4C B7C B13C B8C -101.8(2) . . . . ? C10C B7C B13C B12C -30.12(18) . . . . ? B8C B7C B13C B12C 103.1(2) . . . . ? B3C B7C B13C B12C 76.3(3) . . . . ? Co4C B7C B13C B12C 1.2(3) . . . . ? C10C B7C B13C B11C -93.3(2) . . . . ? B8C B7C B13C B11C 39.90(18) . . . . ? B3C B7C B13C B11C 13.1(3) . . . . ? Co4C B7C B13C B11C -61.9(2) . . . . ? B9C B12C B13C C10C -94.2(2) . . . . ? B6C B12C B13C C10C -29.13(18) . . . . ? B11C B12C B13C C10C -127.4(2) . . . . ? C10C B12C B13C B8C 94.5(2) . . . . ? B9C B12C B13C B8C 0.3(3) . . . . ? B6C B12C B13C B8C 65.3(3) . . . . ? B11C B12C B13C B8C -33.0(2) . . . . ? C10C B12C B13C B7C 29.74(18) . . . . ? B9C B12C B13C B7C -64.4(3) . . . . ? B6C B12C B13C B7C 0.6(3) . . . . ? B11C B12C B13C B7C -97.7(2) . . . . ? C10C B12C B13C B11C 127.4(2) . . . . ? B9C B12C B13C B11C 33.28(19) . . . . ? B6C B12C B13C B11C 98.3(2) . . . . ? B9C B11C B13C C10C 11.3(2) . . . . ? B8C B11C B13C C10C -99.9(2) . . . . ? B12C B11C B13C C10C 44.05(17) . . . . ? B5C B11C B13C C10C -59.1(2) . . . . ? B9C B11C B13C B8C 111.2(2) . . . . ? B12C B11C B13C B8C 143.9(2) . . . . ? B5C B11C B13C B8C 40.8(2) . . . . ? B9C B11C B13C B7C 71.1(2) . . . . ? B8C B11C B13C B7C -40.08(19) . . . . ? B12C B11C B13C B7C 103.9(2) . . . . ? B5C B11C B13C B7C 0.7(3) . . . . ? B9C B11C B13C B12C -32.71(19) . . . . ? B8C B11C B13C B12C -143.9(2) . . . . ? B5C B11C B13C B12C -103.2(2) . . . . ? C1C Co4C C41C C45C -151.2(2) . . . . ? C42C Co4C C41C C45C 120.9(3) . . . . ? C44C Co4C C41C C45C 37.1(2) . . . . ? C43C Co4C C41C C45C 81.4(2) . . . . ? C10C Co4C C41C C45C -16.3(3) . . . . ? B7C Co4C C41C C45C 105.0(4) . . . . ? B6C Co4C C41C C45C -61.8(2) . . . . ? B3C Co4C C41C C45C 173.12(19) . . . . ? B2C Co4C C41C C45C -109.1(2) . . . . ? C1C Co4C C41C C42C 87.9(2) . . . . ? C44C Co4C C41C C42C -83.8(2) . . . . ? C43C Co4C C41C C42C -39.55(19) . . . . ? C45C Co4C C41C C42C -120.9(3) . . . . ? C10C Co4C C41C C42C -137.2(2) . . . . ? B7C Co4C C41C C42C -15.9(5) . . . . ? B6C Co4C C41C C42C 177.21(19) . . . . ? B3C Co4C C41C C42C 52.2(2) . . . . ? B2C Co4C C41C C42C 130.0(2) . . . . ? C45C C41C C42C C43C 0.2(3) . . . . ? Co4C C41C C42C C43C 60.94(19) . . . . ? C45C C41C C42C Co4C -60.8(2) . . . . ? C1C Co4C C42C C41C -97.1(2) . . . . ? C44C Co4C C42C C41C 77.4(2) . . . . ? C43C Co4C C42C C41C 116.8(3) . . . . ? C45C Co4C C42C C41C 35.3(2) . . . . ? C10C Co4C C42C C41C 121.9(3) . . . . ? B7C Co4C C42C C41C 173.57(19) . . . . ? B6C Co4C C42C C41C -5.8(4) . . . . ? B3C Co4C C42C C41C -139.6(2) . . . . ? B2C Co4C C42C C41C -60.5(2) . . . . ? C1C Co4C C42C C43C 146.05(18) . . . . ? C41C Co4C C42C C43C -116.8(3) . . . . ? C44C Co4C C42C C43C -39.42(18) . . . . ? C45C Co4C C42C C43C -81.51(19) . . . . ? C10C Co4C C42C C43C 5.1(4) . . . . ? B7C Co4C C42C C43C 56.7(2) . . . . ? B6C Co4C C42C C43C -122.6(3) . . . . ? B3C Co4C C42C C43C 103.57(18) . . . . ? B2C Co4C C42C C43C -177.36(17) . . . . ? C41C C42C C43C C44C 0.0(3) . . . . ? Co4C C42C C43C C44C 60.87(18) . . . . ? C41C C42C C43C Co4C -60.9(2) . . . . ? C1C Co4C C43C C44C -160.17(18) . . . . ? C41C Co4C C43C C44C -77.0(2) . . . . ? C42C Co4C C43C C44C -115.5(2) . . . . ? C45C Co4C C43C C44C -35.43(19) . . . . ? C10C Co4C C43C C44C 66.9(2) . . . . ? B7C Co4C C43C C44C 111.2(2) . . . . ? B6C Co4C C43C C44C 22.3(3) . . . . ? B3C Co4C C43C C44C 160.09(19) . . . . ? B2C Co4C C43C C44C -108.8(4) . . . . ? C1C Co4C C43C C42C -44.7(2) . . . . ? C41C Co4C C43C C42C 38.48(19) . . . . ? C44C Co4C C43C C42C 115.5(2) . . . . ? C45C Co4C C43C C42C 80.1(2) . . . . ? C10C Co4C C43C C42C -177.59(18) . . . . ? B7C Co4C C43C C42C -133.35(19) . . . . ? B6C Co4C C43C C42C 137.8(2) . . . . ? B3C Co4C C43C C42C -84.42(19) . . . . ? B2C Co4C C43C C42C 6.7(4) . . . . ? C42C C43C C44C C45C -0.1(3) . . . . ? Co4C C43C C44C C45C 60.2(2) . . . . ? C42C C43C C44C Co4C -60.33(18) . . . . ? C1C Co4C C44C C45C -63.4(5) . . . . ? C41C Co4C C44C C45C -36.8(2) . . . . ? C42C Co4C C44C C45C -80.8(2) . . . . ? C43C Co4C C44C C45C -121.0(3) . . . . ? C10C Co4C C44C C45C 117.1(2) . . . . ? B7C Co4C C44C C45C 163.2(2) . . . . ? B6C Co4C C44C C45C 71.8(2) . . . . ? B3C Co4C C44C C45C -152.7(2) . . . . ? B2C Co4C C44C C45C 27.1(3) . . . . ? C1C Co4C C44C C43C 57.6(5) . . . . ? C41C Co4C C44C C43C 84.2(2) . . . . ? C42C Co4C C44C C43C 40.20(19) . . . . ? C45C Co4C C44C C43C 121.0(3) . . . . ? C10C Co4C C44C C43C -121.89(19) . . . . ? B7C Co4C C44C C43C -75.8(2) . . . . ? B6C Co4C C44C C43C -167.22(18) . . . . ? B3C Co4C C44C C43C -31.7(3) . . . . ? B2C Co4C C44C C43C 148.1(2) . . . . ? C42C C41C C45C C44C -0.3(4) . . . . ? Co4C C41C C45C C44C -59.8(2) . . . . ? C42C C41C C45C Co4C 59.5(2) . . . . ? C43C C44C C45C C41C 0.3(4) . . . . ? Co4C C44C C45C C41C 59.6(2) . . . . ? C43C C44C C45C Co4C -59.3(2) . . . . ? C1C Co4C C45C C41C 39.0(3) . . . . ? C42C Co4C C45C C41C -37.0(2) . . . . ? C44C Co4C C45C C41C -119.0(3) . . . . ? C43C Co4C C45C C41C -81.9(2) . . . . ? C10C Co4C C45C C41C 170.65(19) . . . . ? B7C Co4C C45C C41C -146.0(2) . . . . ? B6C Co4C C45C C41C 126.1(2) . . . . ? B3C Co4C C45C C41C -19.5(5) . . . . ? B2C Co4C C45C C41C 78.0(2) . . . . ? C1C Co4C C45C C44C 157.96(18) . . . . ? C41C Co4C C45C C44C 119.0(3) . . . . ? C42C Co4C C45C C44C 82.0(2) . . . . ? C43C Co4C C45C C44C 37.0(2) . . . . ? C10C Co4C C45C C44C -70.4(2) . . . . ? B7C Co4C C45C C44C -27.0(3) . . . . ? B6C Co4C C45C C44C -114.9(2) . . . . ? B3C Co4C C45C C44C 99.5(5) . . . . ? B2C Co4C C45C C44C -163.03(19) . . . . ? _diffrn_measured_fraction_theta_max 0.992 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 1.743 _refine_diff_density_min -0.453 _refine_diff_density_rms 0.113 #===end data_2 _database_code_depnum_ccdc_archive 'CCDC 255166' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C14 H26 B10 Ru' _chemical_formula_sum 'C12 H26 B10 Ru' _chemical_formula_weight 379.50 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1)/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 8.3795(10) _cell_length_b 15.0106(17) _cell_length_c 14.1747(15) _cell_angle_alpha 90.00 _cell_angle_beta 95.718(6) _cell_angle_gamma 90.00 _cell_volume 1774.0(3) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 7676 _cell_measurement_theta_min 2.79 _cell_measurement_theta_max 34.91 _exptl_crystal_description block _exptl_crystal_colour red _exptl_crystal_size_max 0.32 _exptl_crystal_size_mid 0.25 _exptl_crystal_size_min 0.18 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.421 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 768 _exptl_absorpt_coefficient_mu 0.870 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.755 _exptl_absorpt_correction_T_max 0.854 _exptl_absorpt_process_details 'Bruker SADABS' _exptl_special_details ; disorder in p-cymene. Alternate position for C47 not located although peaks for C48 and C49 found as c48a c49a ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count 0 _diffrn_standards_interval_time 0 _diffrn_standards_decay_% 0 _diffrn_reflns_number 43732 _diffrn_reflns_av_R_equivalents 0.0283 _diffrn_reflns_av_sigmaI/netI 0.0247 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -24 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_theta_min 1.98 _diffrn_reflns_theta_max 36.20 _reflns_number_total 8441 _reflns_number_gt 6892 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0389P)^2^+0.0538P] 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 8441 _refine_ls_number_parameters 267 _refine_ls_number_restraints 14 _refine_ls_R_factor_all 0.0318 _refine_ls_R_factor_gt 0.0226 _refine_ls_wR_factor_ref 0.0626 _refine_ls_wR_factor_gt 0.0597 _refine_ls_goodness_of_fit_ref 1.036 _refine_ls_restrained_S_all 1.060 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ru4 Ru 0.606726(9) 0.097554(5) 0.305987(5) 0.01093(3) Uani 1 1 d . . . C1 C 0.53843(13) 0.12503(8) 0.44502(7) 0.01726(18) Uani 1 1 d . . . H1C H 0.465(2) 0.0910(10) 0.4738(13) 0.031(5) Uiso 1 1 d . . . B2 B 0.71323(17) 0.09251(8) 0.46257(9) 0.0190(2) Uani 1 1 d D . . H2 H 0.738(2) 0.0316(10) 0.5086(12) 0.041(5) Uiso 1 1 d D . . B3 B 0.47754(14) 0.20762(8) 0.38646(8) 0.01569(19) Uani 1 1 d D . . H3 H 0.3543(16) 0.2210(11) 0.3816(12) 0.032(4) Uiso 1 1 d D . . B5 B 0.63972(15) 0.21609(8) 0.50002(8) 0.0173(2) Uani 1 1 d D . . H5 H 0.5980(18) 0.2298(10) 0.5714(10) 0.030(4) Uiso 1 1 d D . . B6 B 0.85493(15) 0.12555(9) 0.37900(9) 0.0179(2) Uani 1 1 d D . . H6 H 0.9322(17) 0.0720(10) 0.3663(11) 0.026(4) Uiso 1 1 d D . . B7 B 0.59930(13) 0.24838(8) 0.29610(8) 0.01440(19) Uani 1 1 d D . . H7 H 0.5365(17) 0.2692(10) 0.2279(9) 0.025(4) Uiso 1 1 d D . . B8 B 0.60099(14) 0.30593(8) 0.40494(8) 0.01512(19) Uani 1 1 d D . . H8 H 0.5256(16) 0.3672(9) 0.4148(10) 0.019(3) Uiso 1 1 d D . . B9 B 0.85702(15) 0.18130(9) 0.48908(9) 0.0198(2) Uani 1 1 d D . . H9 H 0.9363(17) 0.1672(10) 0.5488(10) 0.026(4) Uiso 1 1 d D . . C10 C 0.78763(12) 0.20485(7) 0.29744(7) 0.01525(17) Uani 1 1 d . . . H10 H 0.8335(18) 0.2051(10) 0.2389(11) 0.020(4) Uiso 1 1 d . . . B11 B 0.79121(14) 0.29169(8) 0.46706(8) 0.0165(2) Uani 1 1 d D . . H11 H 0.8315(18) 0.3415(9) 0.5207(10) 0.024(4) Uiso 1 1 d D . . B12 B 0.91986(14) 0.23741(9) 0.39169(9) 0.0192(2) Uani 1 1 d D . . H12 H 1.0445(16) 0.2529(11) 0.3797(12) 0.037(5) Uiso 1 1 d D . . B13 B 0.76926(15) 0.31037(8) 0.34202(8) 0.0168(2) Uani 1 1 d D . . H13 H 0.8077(17) 0.3684(9) 0.3028(10) 0.020(3) Uiso 1 1 d D . . C40 C 0.41569(11) 0.07037(7) 0.18109(7) 0.01285(16) Uani 1 1 d . B . C41 C 0.57235(12) 0.07001(7) 0.15096(7) 0.01406(16) Uani 1 1 d . . . H41 H 0.5964 0.1088 0.1013 0.017 Uiso 1 1 calc R . . C42 C 0.69416(12) 0.01254(7) 0.19392(7) 0.01676(18) Uani 1 1 d . . . H42 H 0.7981 0.0139 0.1726 0.020 Uiso 1 1 calc R . . C43 C 0.66310(14) -0.04654(7) 0.26781(8) 0.01903(19) Uani 1 1 d . . . C44 C 0.51080(14) -0.04083(7) 0.30261(7) 0.01796(19) Uani 1 1 d . . . H44 H 0.4892 -0.0764 0.3553 0.022 Uiso 1 1 calc R . . C45 C 0.38932(12) 0.01700(7) 0.26057(7) 0.01511(17) Uani 1 1 d . . . H45 H 0.2889 0.0199 0.2862 0.018 Uiso 1 1 calc R . . C46 C 0.78935(17) -0.10962(8) 0.31029(11) 0.0287(3) Uani 1 1 d . . . H46A H 0.7881 -0.1639 0.2718 0.043 Uiso 1 1 calc R . . H46B H 0.7675 -0.1249 0.3750 0.043 Uiso 1 1 calc R . . H46C H 0.8949 -0.0812 0.3119 0.043 Uiso 1 1 calc R . . C47 C 0.28555(12) 0.12579(7) 0.12692(7) 0.01528(17) Uani 1 1 d D . . H47 H 0.3337 0.1840 0.1103 0.018 Uiso 1 1 calc R A 1 C48 C 0.23174(14) 0.07622(9) 0.03397(8) 0.0181(2) Uani 0.90 1 d PD B 1 H48A H 0.1872 0.0181 0.0487 0.027 Uiso 1 1 calc R B 1 H48B H 0.3241 0.0677 -0.0024 0.027 Uiso 1 1 calc R B 1 H48C H 0.1497 0.1114 -0.0035 0.027 Uiso 1 1 calc R B 1 C49 C 0.14227(13) 0.14513(9) 0.18180(8) 0.0172(2) Uani 0.90 1 d PD B 1 H49A H 0.0848 0.0895 0.1915 0.026 Uiso 1 1 calc R B 1 H49B H 0.0701 0.1870 0.1458 0.026 Uiso 1 1 calc R B 1 H49C H 0.1797 0.1713 0.2434 0.026 Uiso 1 1 calc R B 1 C48A C 0.1772(11) 0.0950(6) 0.0794(7) 0.0102(15) Uiso 0.10 1 d PD B 2 C49A C 0.3917(9) 0.2054(6) 0.1928(5) 0.0046(12) Uiso 0.10 1 d PD B 2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ru4 0.01212(4) 0.01076(4) 0.00973(4) -0.00003(2) 0.00023(2) -0.00002(2) C1 0.0211(5) 0.0191(5) 0.0120(4) -0.0013(3) 0.0032(3) -0.0052(4) B2 0.0252(6) 0.0166(5) 0.0140(5) 0.0016(4) -0.0040(4) -0.0005(4) B3 0.0139(4) 0.0189(5) 0.0144(4) -0.0032(4) 0.0022(3) -0.0002(4) B5 0.0213(5) 0.0183(5) 0.0121(4) -0.0015(4) 0.0004(4) -0.0011(4) B6 0.0151(5) 0.0160(5) 0.0217(5) -0.0021(4) -0.0025(4) 0.0024(4) B7 0.0168(5) 0.0126(5) 0.0138(4) -0.0005(3) 0.0012(4) 0.0014(4) B8 0.0160(5) 0.0152(5) 0.0140(4) -0.0014(4) 0.0005(3) 0.0015(4) B9 0.0193(5) 0.0179(5) 0.0204(5) -0.0022(4) -0.0066(4) 0.0023(4) C10 0.0143(4) 0.0147(4) 0.0174(4) -0.0013(3) 0.0046(3) -0.0007(3) B11 0.0152(5) 0.0158(5) 0.0180(5) -0.0029(4) -0.0015(4) -0.0004(4) B12 0.0134(5) 0.0180(5) 0.0260(6) -0.0057(4) 0.0011(4) -0.0009(4) B13 0.0189(5) 0.0140(5) 0.0179(5) -0.0012(4) 0.0033(4) -0.0015(4) C40 0.0138(4) 0.0127(4) 0.0118(4) -0.0018(3) 0.0000(3) -0.0011(3) C41 0.0147(4) 0.0161(4) 0.0114(4) -0.0017(3) 0.0013(3) -0.0008(3) C42 0.0156(4) 0.0178(5) 0.0166(4) -0.0056(4) 0.0001(3) 0.0022(4) C43 0.0241(5) 0.0128(4) 0.0187(4) -0.0035(4) -0.0056(4) 0.0024(4) C44 0.0264(5) 0.0116(4) 0.0149(4) 0.0006(3) -0.0025(4) -0.0037(4) C45 0.0163(4) 0.0152(4) 0.0138(4) -0.0007(3) 0.0009(3) -0.0041(3) C46 0.0312(6) 0.0181(6) 0.0338(7) -0.0017(4) -0.0110(5) 0.0082(5) C47 0.0144(4) 0.0161(4) 0.0149(4) 0.0000(3) -0.0007(3) 0.0011(4) C48 0.0168(5) 0.0256(6) 0.0111(4) -0.0039(4) -0.0024(4) 0.0034(4) C49 0.0115(4) 0.0233(6) 0.0165(5) -0.0047(4) 0.0002(3) 0.0036(4) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ru4 C1 2.1462(10) . ? Ru4 C42 2.2182(10) . ? Ru4 C10 2.2233(10) . ? Ru4 C44 2.2261(11) . ? Ru4 C41 2.2263(10) . ? Ru4 C45 2.2275(10) . ? Ru4 B6 2.2681(12) . ? Ru4 B7 2.2688(13) . ? Ru4 C43 2.2903(11) . ? Ru4 C40 2.3018(9) . ? Ru4 B2 2.3094(13) . ? Ru4 B3 2.3342(12) . ? C1 B2 1.5404(18) . ? C1 B3 1.5498(17) . ? C1 B5 1.7506(16) . ? C1 H1C 0.927(17) . ? B2 B9 1.8109(18) . ? B2 B6 1.8274(19) . ? B2 B5 2.0414(18) . ? B2 H2 1.131(14) . ? B3 B8 1.8062(17) . ? B3 B7 1.8210(16) . ? B3 B5 2.0045(16) . ? B3 H3 1.048(13) . ? B5 B11 1.7988(17) . ? B5 B8 1.9114(17) . ? B5 B9 1.9154(18) . ? B5 H5 1.122(13) . ? B6 C10 1.7150(17) . ? B6 B12 1.7686(19) . ? B6 B9 1.7692(18) . ? B6 H6 1.059(13) . ? B7 C10 1.7064(15) . ? B7 B8 1.7670(16) . ? B7 B13 1.7700(17) . ? B7 H7 1.099(12) . ? B8 B13 1.7431(16) . ? B8 B11 1.7556(16) . ? B8 H8 1.133(12) . ? B9 B12 1.7428(19) . ? B9 B11 1.7643(18) . ? B9 H9 1.044(12) . ? C10 B13 1.7180(16) . ? C10 B12 1.7194(16) . ? C10 H10 0.949(15) . ? B11 B13 1.7857(17) . ? B11 B12 1.7880(17) . ? B11 H11 1.096(12) . ? B12 B13 1.7637(18) . ? B12 H12 1.100(13) . ? B13 H13 1.099(12) . ? C40 C45 1.4176(14) . ? C40 C41 1.4203(14) . ? C40 C47 1.5179(14) . ? C41 C42 1.4259(15) . ? C41 H41 0.9500 . ? C42 C43 1.4161(16) . ? C42 H42 0.9500 . ? C43 C44 1.4159(17) . ? C43 C46 1.5005(16) . ? C44 C45 1.4226(15) . ? C44 H44 0.9500 . ? C45 H45 0.9500 . ? C46 H46A 0.9800 . ? C46 H46B 0.9800 . ? C46 H46C 0.9800 . ? C47 C48A 1.170(9) . ? C47 C49 1.5221(15) . ? C47 C48 1.5410(15) . ? C47 C49A 1.711(8) . ? C47 H47 1.0000 . ? C48 H48A 0.9800 . ? C48 H48B 0.9800 . ? C48 H48C 0.9800 . ? C49 H49A 0.9800 . ? C49 H49B 0.9800 . ? C49 H49C 0.9800 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C1 Ru4 C42 154.88(4) . . ? C1 Ru4 C10 99.00(4) . . ? C42 Ru4 C10 95.86(4) . . ? C1 Ru4 C44 94.03(4) . . ? C42 Ru4 C44 65.93(4) . . ? C10 Ru4 C44 157.14(4) . . ? C1 Ru4 C41 157.21(4) . . ? C42 Ru4 C41 37.42(4) . . ? C10 Ru4 C41 95.89(4) . . ? C44 Ru4 C41 78.14(4) . . ? C1 Ru4 C45 94.84(4) . . ? C42 Ru4 C45 78.45(4) . . ? C10 Ru4 C45 156.92(4) . . ? C44 Ru4 C45 37.26(4) . . ? C41 Ru4 C45 65.94(4) . . ? C1 Ru4 B6 82.05(4) . . ? C42 Ru4 B6 94.59(4) . . ? C10 Ru4 B6 44.88(4) . . ? C44 Ru4 B6 119.70(4) . . ? C41 Ru4 B6 120.49(4) . . ? C45 Ru4 B6 156.75(4) . . ? C1 Ru4 B7 81.77(4) . . ? C42 Ru4 B7 122.60(4) . . ? C10 Ru4 B7 44.64(4) . . ? C44 Ru4 B7 157.25(4) . . ? C41 Ru4 B7 97.14(4) . . ? C45 Ru4 B7 120.48(4) . . ? B6 Ru4 B7 82.04(4) . . ? C1 Ru4 C43 118.59(4) . . ? C42 Ru4 C43 36.57(4) . . ? C10 Ru4 C43 120.89(4) . . ? C44 Ru4 C43 36.51(4) . . ? C41 Ru4 C43 66.47(4) . . ? C45 Ru4 C43 66.49(4) . . ? B6 Ru4 C43 94.67(4) . . ? B7 Ru4 C43 158.88(4) . . ? C1 Ru4 C40 120.77(4) . . ? C42 Ru4 C40 66.50(4) . . ? C10 Ru4 C40 120.81(4) . . ? C44 Ru4 C40 66.18(4) . . ? C41 Ru4 C40 36.51(4) . . ? C45 Ru4 C40 36.43(4) . . ? B6 Ru4 C40 156.87(4) . . ? B7 Ru4 C40 96.70(4) . . ? C43 Ru4 C40 78.16(4) . . ? C1 Ru4 B2 40.24(5) . . ? C42 Ru4 B2 123.08(4) . . ? C10 Ru4 B2 82.87(4) . . ? C44 Ru4 B2 95.41(4) . . ? C41 Ru4 B2 160.41(5) . . ? C45 Ru4 B2 119.11(4) . . ? B6 Ru4 B2 47.05(5) . . ? B7 Ru4 B2 95.60(4) . . ? C43 Ru4 B2 97.30(4) . . ? C40 Ru4 B2 154.94(4) . . ? C1 Ru4 B3 40.20(4) . . ? C42 Ru4 B3 163.63(4) . . ? C10 Ru4 B3 82.29(4) . . ? C44 Ru4 B3 119.14(4) . . ? C41 Ru4 B3 126.37(4) . . ? C45 Ru4 B3 96.88(4) . . ? B6 Ru4 B3 95.43(4) . . ? B7 Ru4 B3 46.58(4) . . ? C43 Ru4 B3 154.23(4) . . ? C40 Ru4 B3 100.40(4) . . ? B2 Ru4 B3 72.97(4) . . ? B2 C1 B3 126.65(9) . . ? B2 C1 B5 76.38(8) . . ? B3 C1 B5 74.52(8) . . ? B2 C1 Ru4 75.59(6) . . ? B3 C1 Ru4 76.44(6) . . ? B5 C1 Ru4 113.40(6) . . ? B2 C1 H1C 114.8(10) . . ? B3 C1 H1C 118.6(10) . . ? B5 C1 H1C 123.3(11) . . ? Ru4 C1 H1C 123.3(11) . . ? C1 B2 B9 113.74(9) . . ? C1 B2 B6 118.56(9) . . ? B9 B2 B6 58.19(7) . . ? C1 B2 B5 56.45(7) . . ? B9 B2 B5 59.27(7) . . ? B6 B2 B5 98.88(8) . . ? C1 B2 Ru4 64.17(6) . . ? B9 B2 Ru4 111.15(7) . . ? B6 B2 Ru4 65.29(6) . . ? B5 B2 Ru4 97.03(6) . . ? C1 B2 H2 117.6(9) . . ? B9 B2 H2 113.4(9) . . ? B6 B2 H2 120.2(9) . . ? B5 B2 H2 128.8(9) . . ? Ru4 B2 H2 127.7(9) . . ? C1 B3 B8 115.00(9) . . ? C1 B3 B7 117.89(9) . . ? B8 B3 B7 58.31(6) . . ? C1 B3 B5 57.31(7) . . ? B8 B3 B5 59.94(6) . . ? B7 B3 B5 99.26(7) . . ? C1 B3 Ru4 63.36(6) . . ? B8 B3 Ru4 111.25(6) . . ? B7 B3 Ru4 64.82(5) . . ? B5 B3 Ru4 97.30(6) . . ? C1 B3 H3 117.3(9) . . ? B8 B3 H3 113.5(9) . . ? B7 B3 H3 120.5(9) . . ? B5 B3 H3 128.7(9) . . ? Ru4 B3 H3 127.3(9) . . ? C1 B5 B11 134.45(8) . . ? C1 B5 B8 101.31(8) . . ? B11 B5 B8 56.38(6) . . ? C1 B5 B9 100.01(8) . . ? B11 B5 B9 56.62(7) . . ? B8 B5 B9 103.37(8) . . ? C1 B5 B3 48.17(6) . . ? B11 B5 B3 105.72(8) . . ? B8 B5 B3 54.87(6) . . ? B9 B5 B3 119.45(8) . . ? C1 B5 B2 47.17(6) . . ? B11 B5 B2 105.47(8) . . ? B8 B5 B2 119.49(8) . . ? B9 B5 B2 54.36(6) . . ? B3 B5 B2 86.08(7) . . ? C1 B5 H5 111.3(8) . . ? B11 B5 H5 114.2(8) . . ? B8 B5 H5 117.4(8) . . ? B9 B5 H5 120.5(8) . . ? B3 B5 H5 119.3(8) . . ? B2 B5 H5 122.0(8) . . ? C10 B6 B12 59.13(7) . . ? C10 B6 B9 103.88(9) . . ? B12 B6 B9 59.02(7) . . ? C10 B6 B2 115.73(8) . . ? B12 B6 B2 113.88(9) . . ? B9 B6 B2 60.44(7) . . ? C10 B6 Ru4 66.18(5) . . ? B12 B6 Ru4 118.76(7) . . ? B9 B6 Ru4 114.72(7) . . ? B2 B6 Ru4 67.66(6) . . ? C10 B6 H6 125.3(9) . . ? B12 B6 H6 123.4(9) . . ? B9 B6 H6 123.8(9) . . ? B2 B6 H6 110.6(9) . . ? Ru4 B6 H6 109.3(9) . . ? C10 B7 B8 104.51(8) . . ? C10 B7 B13 59.20(6) . . ? B8 B7 B13 59.05(6) . . ? C10 B7 B3 116.48(8) . . ? B8 B7 B3 60.43(6) . . ? B13 B7 B3 113.87(8) . . ? C10 B7 Ru4 66.27(5) . . ? B8 B7 Ru4 115.86(7) . . ? B13 B7 Ru4 119.06(7) . . ? B3 B7 Ru4 68.60(6) . . ? C10 B7 H7 118.7(8) . . ? B8 B7 H7 126.2(8) . . ? B13 B7 H7 118.1(8) . . ? B3 B7 H7 117.5(8) . . ? Ru4 B7 H7 110.3(8) . . ? B13 B8 B11 61.38(7) . . ? B13 B8 B7 60.56(7) . . ? B11 B8 B7 107.83(8) . . ? B13 B8 B3 115.96(8) . . ? B11 B8 B3 116.84(9) . . ? B7 B8 B3 61.27(6) . . ? B13 B8 B5 107.37(8) . . ? B11 B8 B5 58.57(7) . . ? B7 B8 B5 104.87(8) . . ? B3 B8 B5 65.19(7) . . ? B13 B8 H8 121.4(7) . . ? B11 B8 H8 121.8(7) . . ? B7 B8 H8 123.3(7) . . ? B3 B8 H8 111.3(7) . . ? B5 B8 H8 122.9(7) . . ? B12 B9 B11 61.30(7) . . ? B12 B9 B6 60.47(8) . . ? B11 B9 B6 108.22(9) . . ? B12 B9 B2 116.01(9) . . ? B11 B9 B2 117.69(9) . . ? B6 B9 B2 61.37(7) . . ? B12 B9 B5 107.28(8) . . ? B11 B9 B5 58.36(7) . . ? B6 B9 B5 105.92(8) . . ? B2 B9 B5 66.37(7) . . ? B12 B9 H9 121.5(9) . . ? B11 B9 H9 119.8(9) . . ? B6 B9 H9 124.6(9) . . ? B2 B9 H9 112.0(9) . . ? B5 B9 H9 121.5(9) . . ? B7 C10 B6 120.99(8) . . ? B7 C10 B13 62.25(7) . . ? B6 C10 B13 115.30(8) . . ? B7 C10 B12 115.05(8) . . ? B6 C10 B12 61.99(7) . . ? B13 C10 B12 61.74(7) . . ? B7 C10 Ru4 69.09(5) . . ? B6 C10 Ru4 68.94(6) . . ? B13 C10 Ru4 124.14(7) . . ? B12 C10 Ru4 123.62(7) . . ? B7 C10 H10 116.3(9) . . ? B6 C10 H10 117.2(9) . . ? B13 C10 H10 112.2(9) . . ? B12 C10 H10 113.1(9) . . ? Ru4 C10 H10 112.8(9) . . ? B8 B11 B9 117.09(9) . . ? B8 B11 B13 58.97(7) . . ? B9 B11 B13 108.82(8) . . ? B8 B11 B12 109.10(8) . . ? B9 B11 B12 58.76(7) . . ? B13 B11 B12 59.14(7) . . ? B8 B11 B5 65.05(7) . . ? B9 B11 B5 65.03(7) . . ? B13 B11 B5 110.57(8) . . ? B12 B11 B5 110.54(9) . . ? B8 B11 H11 117.8(8) . . ? B9 B11 H11 116.6(8) . . ? B13 B11 H11 125.2(8) . . ? B12 B11 H11 124.3(8) . . ? B5 B11 H11 115.3(8) . . ? C10 B12 B9 104.83(8) . . ? C10 B12 B13 59.09(7) . . ? B9 B12 B13 110.83(9) . . ? C10 B12 B6 58.88(7) . . ? B9 B12 B6 60.51(7) . . ? B13 B12 B6 110.38(8) . . ? C10 B12 B11 102.33(8) . . ? B9 B12 B11 59.94(7) . . ? B13 B12 B11 60.36(7) . . ? B6 B12 B11 107.20(9) . . ? C10 B12 H12 119.3(9) . . ? B9 B12 H12 126.2(9) . . ? B13 B12 H12 117.4(9) . . ? B6 B12 H12 118.2(9) . . ? B11 B12 H12 129.4(9) . . ? C10 B13 B8 105.05(8) . . ? C10 B13 B12 59.17(7) . . ? B8 B13 B12 110.80(9) . . ? C10 B13 B7 58.56(6) . . ? B8 B13 B7 60.39(7) . . ? B12 B13 B7 109.74(9) . . ? C10 B13 B11 102.48(8) . . ? B8 B13 B11 59.65(6) . . ? B12 B13 B11 60.49(7) . . ? B7 B13 B11 106.38(8) . . ? C10 B13 H13 120.2(8) . . ? B8 B13 H13 125.6(8) . . ? B12 B13 H13 117.4(8) . . ? B7 B13 H13 119.8(8) . . ? B11 B13 H13 128.3(8) . . ? C45 C40 C41 117.31(9) . . ? C45 C40 C47 123.42(9) . . ? C41 C40 C47 119.27(9) . . ? C45 C40 Ru4 68.93(5) . . ? C41 C40 Ru4 68.85(5) . . ? C47 C40 Ru4 134.54(7) . . ? C40 C41 C42 121.17(9) . . ? C40 C41 Ru4 74.64(5) . . ? C42 C41 Ru4 70.98(6) . . ? C40 C41 H41 119.4 . . ? C42 C41 H41 119.4 . . ? Ru4 C41 H41 127.0 . . ? C43 C42 C41 121.22(10) . . ? C43 C42 Ru4 74.49(6) . . ? C41 C42 Ru4 71.60(6) . . ? C43 C42 H42 119.4 . . ? C41 C42 H42 119.4 . . ? Ru4 C42 H42 126.4 . . ? C44 C43 C42 117.27(9) . . ? C44 C43 C46 121.49(11) . . ? C42 C43 C46 121.19(11) . . ? C44 C43 Ru4 69.28(6) . . ? C42 C43 Ru4 68.95(6) . . ? C46 C43 Ru4 130.91(8) . . ? C43 C44 C45 121.55(9) . . ? C43 C44 Ru4 74.21(6) . . ? C45 C44 Ru4 71.42(6) . . ? C43 C44 H44 119.2 . . ? C45 C44 H44 119.2 . . ? Ru4 C44 H44 127.2 . . ? C40 C45 C44 121.06(9) . . ? C40 C45 Ru4 74.64(6) . . ? C44 C45 Ru4 71.32(6) . . ? C40 C45 H45 119.5 . . ? C44 C45 H45 119.5 . . ? Ru4 C45 H45 126.5 . . ? C43 C46 H46A 109.5 . . ? C43 C46 H46B 109.5 . . ? H46A C46 H46B 109.5 . . ? C43 C46 H46C 109.5 . . ? H46A C46 H46C 109.5 . . ? H46B C46 H46C 109.5 . . ? C48A C47 C40 123.5(5) . . ? C48A C47 C49 76.3(5) . . ? C40 C47 C49 114.17(9) . . ? C40 C47 C48 107.58(9) . . ? C49 C47 C48 110.52(9) . . ? C48A C47 C49A 157.1(5) . . ? C40 C47 C49A 78.4(3) . . ? C49 C47 C49A 88.9(3) . . ? C48 C47 C49A 153.6(3) . . ? C48A C47 H47 121.1 . . ? C40 C47 H47 108.1 . . ? C49 C47 H47 108.1 . . ? C48 C47 H47 108.1 . . ? C47 C48 H48A 109.5 . . ? C47 C48 H48B 109.5 . . ? C47 C48 H48C 109.5 . . ? C47 C49 H49A 109.5 . . ? C47 C49 H49B 109.5 . . ? C47 C49 H49C 109.5 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C42 Ru4 C1 B2 57.99(11) . . . . ? C10 Ru4 C1 B2 -67.56(7) . . . . ? C44 Ru4 C1 B2 93.61(7) . . . . ? C41 Ru4 C1 B2 162.27(10) . . . . ? C45 Ru4 C1 B2 130.97(7) . . . . ? B6 Ru4 C1 B2 -25.84(7) . . . . ? B7 Ru4 C1 B2 -108.89(7) . . . . ? C43 Ru4 C1 B2 65.16(7) . . . . ? C40 Ru4 C1 B2 158.18(6) . . . . ? B3 Ru4 C1 B2 -134.10(9) . . . . ? C42 Ru4 C1 B3 -167.91(8) . . . . ? C10 Ru4 C1 B3 66.55(6) . . . . ? C44 Ru4 C1 B3 -132.29(6) . . . . ? C41 Ru4 C1 B3 -63.63(13) . . . . ? C45 Ru4 C1 B3 -94.92(6) . . . . ? B6 Ru4 C1 B3 108.26(7) . . . . ? B7 Ru4 C1 B3 25.22(6) . . . . ? C43 Ru4 C1 B3 -160.73(6) . . . . ? C40 Ru4 C1 B3 -67.71(7) . . . . ? B2 Ru4 C1 B3 134.10(9) . . . . ? C42 Ru4 C1 B5 125.90(9) . . . . ? C10 Ru4 C1 B5 0.35(8) . . . . ? C44 Ru4 C1 B5 161.51(8) . . . . ? C41 Ru4 C1 B5 -129.82(10) . . . . ? C45 Ru4 C1 B5 -161.12(7) . . . . ? B6 Ru4 C1 B5 42.06(8) . . . . ? B7 Ru4 C1 B5 -40.98(7) . . . . ? C43 Ru4 C1 B5 133.07(7) . . . . ? C40 Ru4 C1 B5 -133.91(7) . . . . ? B2 Ru4 C1 B5 67.91(8) . . . . ? B3 Ru4 C1 B5 -66.20(8) . . . . ? B3 C1 B2 B9 42.53(15) . . . . ? B5 C1 B2 B9 -15.96(9) . . . . ? Ru4 C1 B2 B9 103.00(9) . . . . ? B3 C1 B2 B6 -22.88(16) . . . . ? B5 C1 B2 B6 -81.37(10) . . . . ? Ru4 C1 B2 B6 37.59(9) . . . . ? B3 C1 B2 B5 58.49(10) . . . . ? Ru4 C1 B2 B5 118.96(6) . . . . ? B3 C1 B2 Ru4 -60.47(10) . . . . ? B5 C1 B2 Ru4 -118.96(6) . . . . ? C42 Ru4 B2 C1 -154.56(6) . . . . ? C10 Ru4 B2 C1 113.08(7) . . . . ? C44 Ru4 B2 C1 -89.86(7) . . . . ? C41 Ru4 B2 C1 -159.40(11) . . . . ? C45 Ru4 B2 C1 -59.44(7) . . . . ? B6 Ru4 B2 C1 143.86(9) . . . . ? B7 Ru4 B2 C1 70.20(7) . . . . ? C43 Ru4 B2 C1 -126.55(7) . . . . ? C40 Ru4 B2 C1 -48.92(12) . . . . ? B3 Ru4 B2 C1 29.00(6) . . . . ? C1 Ru4 B2 B9 -107.00(10) . . . . ? C42 Ru4 B2 B9 98.44(8) . . . . ? C10 Ru4 B2 B9 6.08(8) . . . . ? C44 Ru4 B2 B9 163.14(8) . . . . ? C41 Ru4 B2 B9 93.60(14) . . . . ? C45 Ru4 B2 B9 -166.44(7) . . . . ? B6 Ru4 B2 B9 36.86(8) . . . . ? B7 Ru4 B2 B9 -36.79(8) . . . . ? C43 Ru4 B2 B9 126.45(8) . . . . ? C40 Ru4 B2 B9 -155.92(8) . . . . ? B3 Ru4 B2 B9 -78.00(8) . . . . ? C1 Ru4 B2 B6 -143.86(9) . . . . ? C42 Ru4 B2 B6 61.58(7) . . . . ? C10 Ru4 B2 B6 -30.78(6) . . . . ? C44 Ru4 B2 B6 126.29(6) . . . . ? C41 Ru4 B2 B6 56.74(14) . . . . ? C45 Ru4 B2 B6 156.70(6) . . . . ? B7 Ru4 B2 B6 -73.65(6) . . . . ? C43 Ru4 B2 B6 89.59(6) . . . . ? C40 Ru4 B2 B6 167.22(9) . . . . ? B3 Ru4 B2 B6 -114.86(6) . . . . ? C1 Ru4 B2 B5 -47.28(7) . . . . ? C42 Ru4 B2 B5 158.16(6) . . . . ? C10 Ru4 B2 B5 65.79(6) . . . . ? C44 Ru4 B2 B5 -137.14(6) . . . . ? C41 Ru4 B2 B5 153.31(11) . . . . ? C45 Ru4 B2 B5 -106.73(6) . . . . ? B6 Ru4 B2 B5 96.57(8) . . . . ? B7 Ru4 B2 B5 22.92(7) . . . . ? C43 Ru4 B2 B5 -173.83(6) . . . . ? C40 Ru4 B2 B5 -96.21(10) . . . . ? B3 Ru4 B2 B5 -18.29(6) . . . . ? B2 C1 B3 B8 -42.22(14) . . . . ? B5 C1 B3 B8 17.07(9) . . . . ? Ru4 C1 B3 B8 -102.32(8) . . . . ? B2 C1 B3 B7 23.63(15) . . . . ? B5 C1 B3 B7 82.92(9) . . . . ? Ru4 C1 B3 B7 -36.47(8) . . . . ? B2 C1 B3 B5 -59.29(11) . . . . ? Ru4 C1 B3 B5 -119.39(6) . . . . ? B2 C1 B3 Ru4 60.10(10) . . . . ? B5 C1 B3 Ru4 119.39(6) . . . . ? C42 Ru4 B3 C1 161.60(13) . . . . ? C10 Ru4 B3 C1 -113.88(6) . . . . ? C44 Ru4 B3 C1 57.66(7) . . . . ? C41 Ru4 B3 C1 154.46(6) . . . . ? C45 Ru4 B3 C1 89.38(6) . . . . ? B6 Ru4 B3 C1 -70.87(7) . . . . ? B7 Ru4 B3 C1 -144.52(8) . . . . ? C43 Ru4 B3 C1 41.79(11) . . . . ? C40 Ru4 B3 C1 126.07(6) . . . . ? B2 Ru4 B3 C1 -29.02(6) . . . . ? C1 Ru4 B3 B8 108.20(9) . . . . ? C42 Ru4 B3 B8 -90.20(15) . . . . ? C10 Ru4 B3 B8 -5.69(7) . . . . ? C44 Ru4 B3 B8 165.85(6) . . . . ? C41 Ru4 B3 B8 -97.34(7) . . . . ? C45 Ru4 B3 B8 -162.43(7) . . . . ? B6 Ru4 B3 B8 37.33(7) . . . . ? B7 Ru4 B3 B8 -36.32(6) . . . . ? C43 Ru4 B3 B8 149.99(8) . . . . ? C40 Ru4 B3 B8 -125.73(7) . . . . ? B2 Ru4 B3 B8 79.17(7) . . . . ? C1 Ru4 B3 B7 144.52(8) . . . . ? C42 Ru4 B3 B7 -53.88(16) . . . . ? C10 Ru4 B3 B7 30.63(5) . . . . ? C44 Ru4 B3 B7 -157.83(5) . . . . ? C41 Ru4 B3 B7 -61.02(6) . . . . ? C45 Ru4 B3 B7 -126.11(5) . . . . ? B6 Ru4 B3 B7 73.65(6) . . . . ? C43 Ru4 B3 B7 -173.69(8) . . . . ? C40 Ru4 B3 B7 -89.41(5) . . . . ? B2 Ru4 B3 B7 115.49(6) . . . . ? C1 Ru4 B3 B5 47.67(6) . . . . ? C42 Ru4 B3 B5 -150.73(12) . . . . ? C10 Ru4 B3 B5 -66.21(6) . . . . ? C44 Ru4 B3 B5 105.33(6) . . . . ? C41 Ru4 B3 B5 -157.86(5) . . . . ? C45 Ru4 B3 B5 137.05(6) . . . . ? B6 Ru4 B3 B5 -23.19(6) . . . . ? B7 Ru4 B3 B5 -96.84(7) . . . . ? C43 Ru4 B3 B5 89.46(10) . . . . ? C40 Ru4 B3 B5 173.75(6) . . . . ? B2 Ru4 B3 B5 18.65(6) . . . . ? B2 C1 B5 B11 66.42(13) . . . . ? B3 C1 B5 B11 -68.37(13) . . . . ? Ru4 C1 B5 B11 -1.00(15) . . . . ? B2 C1 B5 B8 119.93(8) . . . . ? B3 C1 B5 B8 -14.85(8) . . . . ? Ru4 C1 B5 B8 52.51(9) . . . . ? B2 C1 B5 B9 13.98(8) . . . . ? B3 C1 B5 B9 -120.80(8) . . . . ? Ru4 C1 B5 B9 -53.44(9) . . . . ? B2 C1 B5 B3 134.79(9) . . . . ? Ru4 C1 B5 B3 67.36(7) . . . . ? B3 C1 B5 B2 -134.79(9) . . . . ? Ru4 C1 B5 B2 -67.43(7) . . . . ? B8 B3 B5 C1 -162.10(9) . . . . ? B7 B3 B5 C1 -117.29(9) . . . . ? Ru4 B3 B5 C1 -51.73(6) . . . . ? C1 B3 B5 B11 136.42(10) . . . . ? B8 B3 B5 B11 -25.68(7) . . . . ? B7 B3 B5 B11 19.13(10) . . . . ? Ru4 B3 B5 B11 84.69(8) . . . . ? C1 B3 B5 B8 162.10(9) . . . . ? B7 B3 B5 B8 44.81(7) . . . . ? Ru4 B3 B5 B8 110.37(7) . . . . ? C1 B3 B5 B9 76.26(10) . . . . ? B8 B3 B5 B9 -85.85(10) . . . . ? B7 B3 B5 B9 -41.04(11) . . . . ? Ru4 B3 B5 B9 24.52(10) . . . . ? C1 B3 B5 B2 31.45(7) . . . . ? B8 B3 B5 B2 -130.66(8) . . . . ? B7 B3 B5 B2 -85.84(8) . . . . ? Ru4 B3 B5 B2 -20.29(6) . . . . ? B9 B2 B5 C1 162.97(10) . . . . ? B6 B2 B5 C1 118.49(9) . . . . ? Ru4 B2 B5 C1 52.51(6) . . . . ? C1 B2 B5 B11 -137.25(9) . . . . ? B9 B2 B5 B11 25.73(8) . . . . ? B6 B2 B5 B11 -18.75(9) . . . . ? Ru4 B2 B5 B11 -84.73(8) . . . . ? C1 B2 B5 B8 -77.48(10) . . . . ? B9 B2 B5 B8 85.50(10) . . . . ? B6 B2 B5 B8 41.02(11) . . . . ? Ru4 B2 B5 B8 -24.96(10) . . . . ? C1 B2 B5 B9 -162.97(10) . . . . ? B6 B2 B5 B9 -44.48(7) . . . . ? Ru4 B2 B5 B9 -110.46(8) . . . . ? C1 B2 B5 B3 -32.01(7) . . . . ? B9 B2 B5 B3 130.96(8) . . . . ? B6 B2 B5 B3 86.48(8) . . . . ? Ru4 B2 B5 B3 20.50(6) . . . . ? C1 B2 B6 C10 9.76(14) . . . . ? B9 B2 B6 C10 -91.88(10) . . . . ? B5 B2 B6 C10 -46.75(10) . . . . ? Ru4 B2 B6 C10 46.94(7) . . . . ? C1 B2 B6 B12 75.57(12) . . . . ? B9 B2 B6 B12 -26.07(9) . . . . ? B5 B2 B6 B12 19.07(10) . . . . ? Ru4 B2 B6 B12 112.76(8) . . . . ? C1 B2 B6 B9 101.64(11) . . . . ? B5 B2 B6 B9 45.13(7) . . . . ? Ru4 B2 B6 B9 138.83(7) . . . . ? C1 B2 B6 Ru4 -37.19(9) . . . . ? B9 B2 B6 Ru4 -138.83(7) . . . . ? B5 B2 B6 Ru4 -93.70(6) . . . . ? C1 Ru4 B6 C10 -111.35(6) . . . . ? C42 Ru4 B6 C10 93.70(6) . . . . ? C44 Ru4 B6 C10 158.53(5) . . . . ? C41 Ru4 B6 C10 65.01(7) . . . . ? C45 Ru4 B6 C10 164.91(9) . . . . ? B7 Ru4 B6 C10 -28.62(5) . . . . ? C43 Ru4 B6 C10 130.39(6) . . . . ? C40 Ru4 B6 C10 59.82(13) . . . . ? B2 Ru4 B6 C10 -133.98(8) . . . . ? B3 Ru4 B6 C10 -73.35(6) . . . . ? C1 Ru4 B6 B12 -83.26(9) . . . . ? C42 Ru4 B6 B12 121.79(9) . . . . ? C10 Ru4 B6 B12 28.09(7) . . . . ? C44 Ru4 B6 B12 -173.38(8) . . . . ? C41 Ru4 B6 B12 93.10(9) . . . . ? C45 Ru4 B6 B12 -167.01(8) . . . . ? B7 Ru4 B6 B12 -0.53(8) . . . . ? C43 Ru4 B6 B12 158.48(9) . . . . ? C40 Ru4 B6 B12 87.91(13) . . . . ? B2 Ru4 B6 B12 -105.89(10) . . . . ? B3 Ru4 B6 B12 -45.26(9) . . . . ? C1 Ru4 B6 B9 -16.45(8) . . . . ? C42 Ru4 B6 B9 -171.40(8) . . . . ? C10 Ru4 B6 B9 94.90(10) . . . . ? C44 Ru4 B6 B9 -106.57(8) . . . . ? C41 Ru4 B6 B9 159.91(7) . . . . ? C45 Ru4 B6 B9 -100.19(12) . . . . ? B7 Ru4 B6 B9 66.28(8) . . . . ? C43 Ru4 B6 B9 -134.71(8) . . . . ? C40 Ru4 B6 B9 154.72(9) . . . . ? B2 Ru4 B6 B9 -39.08(8) . . . . ? B3 Ru4 B6 B9 21.55(9) . . . . ? C1 Ru4 B6 B2 22.63(6) . . . . ? C42 Ru4 B6 B2 -132.32(6) . . . . ? C10 Ru4 B6 B2 133.98(8) . . . . ? C44 Ru4 B6 B2 -67.49(7) . . . . ? C41 Ru4 B6 B2 -161.01(6) . . . . ? C45 Ru4 B6 B2 -61.11(12) . . . . ? B7 Ru4 B6 B2 105.36(6) . . . . ? C43 Ru4 B6 B2 -95.63(6) . . . . ? C40 Ru4 B6 B2 -166.20(10) . . . . ? B3 Ru4 B6 B2 60.63(6) . . . . ? C1 B3 B7 C10 -11.36(13) . . . . ? B8 B3 B7 C10 92.25(9) . . . . ? B5 B3 B7 C10 46.45(10) . . . . ? Ru4 B3 B7 C10 -47.30(7) . . . . ? C1 B3 B7 B8 -103.61(10) . . . . ? B5 B3 B7 B8 -45.80(7) . . . . ? Ru4 B3 B7 B8 -139.55(7) . . . . ? C1 B3 B7 B13 -77.45(12) . . . . ? B8 B3 B7 B13 26.15(8) . . . . ? B5 B3 B7 B13 -19.65(10) . . . . ? Ru4 B3 B7 B13 -113.40(8) . . . . ? C1 B3 B7 Ru4 35.95(8) . . . . ? B8 B3 B7 Ru4 139.55(7) . . . . ? B5 B3 B7 Ru4 93.75(6) . . . . ? C1 Ru4 B7 C10 111.81(6) . . . . ? C42 Ru4 B7 C10 -61.62(6) . . . . ? C44 Ru4 B7 C10 -167.47(9) . . . . ? C41 Ru4 B7 C10 -91.16(5) . . . . ? C45 Ru4 B7 C10 -157.39(5) . . . . ? B6 Ru4 B7 C10 28.76(6) . . . . ? C43 Ru4 B7 C10 -53.56(13) . . . . ? C40 Ru4 B7 C10 -127.95(5) . . . . ? B2 Ru4 B7 C10 73.92(6) . . . . ? B3 Ru4 B7 C10 134.06(7) . . . . ? C1 Ru4 B7 B8 16.59(7) . . . . ? C42 Ru4 B7 B8 -156.85(6) . . . . ? C10 Ru4 B7 B8 -95.23(8) . . . . ? C44 Ru4 B7 B8 97.30(12) . . . . ? C41 Ru4 B7 B8 173.61(7) . . . . ? C45 Ru4 B7 B8 107.38(7) . . . . ? B6 Ru4 B7 B8 -66.47(8) . . . . ? C43 Ru4 B7 B8 -148.79(10) . . . . ? C40 Ru4 B7 B8 136.82(7) . . . . ? B2 Ru4 B7 B8 -21.31(8) . . . . ? B3 Ru4 B7 B8 38.83(7) . . . . ? C1 Ru4 B7 B13 83.98(8) . . . . ? C42 Ru4 B7 B13 -89.45(8) . . . . ? C10 Ru4 B7 B13 -27.84(7) . . . . ? C44 Ru4 B7 B13 164.69(9) . . . . ? C41 Ru4 B7 B13 -119.00(7) . . . . ? C45 Ru4 B7 B13 174.77(7) . . . . ? B6 Ru4 B7 B13 0.92(8) . . . . ? C43 Ru4 B7 B13 -81.39(13) . . . . ? C40 Ru4 B7 B13 -155.79(7) . . . . ? B2 Ru4 B7 B13 46.09(8) . . . . ? B3 Ru4 B7 B13 106.22(9) . . . . ? C1 Ru4 B7 B3 -22.25(5) . . . . ? C42 Ru4 B7 B3 164.32(5) . . . . ? C10 Ru4 B7 B3 -134.06(7) . . . . ? C44 Ru4 B7 B3 58.47(12) . . . . ? C41 Ru4 B7 B3 134.78(5) . . . . ? C45 Ru4 B7 B3 68.55(6) . . . . ? B6 Ru4 B7 B3 -105.30(6) . . . . ? C43 Ru4 B7 B3 172.38(10) . . . . ? C40 Ru4 B7 B3 97.99(5) . . . . ? B2 Ru4 B7 B3 -60.14(6) . . . . ? C10 B7 B8 B13 39.47(8) . . . . ? B3 B7 B8 B13 151.97(9) . . . . ? Ru4 B7 B8 B13 109.80(8) . . . . ? C10 B7 B8 B11 -1.13(11) . . . . ? B13 B7 B8 B11 -40.59(8) . . . . ? B3 B7 B8 B11 111.37(9) . . . . ? Ru4 B7 B8 B11 69.21(9) . . . . ? C10 B7 B8 B3 -112.50(9) . . . . ? B13 B7 B8 B3 -151.97(9) . . . . ? Ru4 B7 B8 B3 -42.16(7) . . . . ? C10 B7 B8 B5 -62.35(9) . . . . ? B13 B7 B8 B5 -101.82(9) . . . . ? B3 B7 B8 B5 50.15(7) . . . . ? Ru4 B7 B8 B5 7.99(10) . . . . ? C1 B3 B8 B13 81.51(11) . . . . ? B7 B3 B8 B13 -27.08(8) . . . . ? B5 B3 B8 B13 98.09(9) . . . . ? Ru4 B3 B8 B13 11.96(11) . . . . ? C1 B3 B8 B11 12.04(13) . . . . ? B7 B3 B8 B11 -96.54(9) . . . . ? B5 B3 B8 B11 28.62(8) . . . . ? Ru4 B3 B8 B11 -57.50(10) . . . . ? C1 B3 B8 B7 108.58(10) . . . . ? B5 B3 B8 B7 125.17(8) . . . . ? Ru4 B3 B8 B7 39.04(6) . . . . ? C1 B3 B8 B5 -16.58(8) . . . . ? B7 B3 B8 B5 -125.17(8) . . . . ? Ru4 B3 B8 B5 -86.12(7) . . . . ? C1 B5 B8 B13 -97.64(9) . . . . ? B11 B5 B8 B13 38.79(8) . . . . ? B9 B5 B8 B13 5.64(10) . . . . ? B3 B5 B8 B13 -111.14(9) . . . . ? B2 B5 B8 B13 -50.74(11) . . . . ? C1 B5 B8 B11 -136.43(9) . . . . ? B9 B5 B8 B11 -33.15(7) . . . . ? B3 B5 B8 B11 -149.94(8) . . . . ? B2 B5 B8 B11 -89.54(10) . . . . ? C1 B5 B8 B7 -34.37(9) . . . . ? B11 B5 B8 B7 102.06(9) . . . . ? B9 B5 B8 B7 68.91(9) . . . . ? B3 B5 B8 B7 -47.87(7) . . . . ? B2 B5 B8 B7 12.53(11) . . . . ? C1 B5 B8 B3 13.50(7) . . . . ? B11 B5 B8 B3 149.94(8) . . . . ? B9 B5 B8 B3 116.78(8) . . . . ? B2 B5 B8 B3 60.40(9) . . . . ? C10 B6 B9 B12 -40.10(8) . . . . ? B2 B6 B9 B12 -152.06(9) . . . . ? Ru4 B6 B9 B12 -109.96(9) . . . . ? C10 B6 B9 B11 -0.23(11) . . . . ? B12 B6 B9 B11 39.87(8) . . . . ? B2 B6 B9 B11 -112.19(10) . . . . ? Ru4 B6 B9 B11 -70.10(10) . . . . ? C10 B6 B9 B2 111.95(9) . . . . ? B12 B6 B9 B2 152.06(9) . . . . ? Ru4 B6 B9 B2 42.09(8) . . . . ? C10 B6 B9 B5 61.05(10) . . . . ? B12 B6 B9 B5 101.15(9) . . . . ? B2 B6 B9 B5 -50.90(8) . . . . ? Ru4 B6 B9 B5 -8.81(11) . . . . ? C1 B2 B9 B12 -83.01(12) . . . . ? B6 B2 B9 B12 26.98(9) . . . . ? B5 B2 B9 B12 -98.47(10) . . . . ? Ru4 B2 B9 B12 -12.90(12) . . . . ? C1 B2 B9 B11 -13.34(14) . . . . ? B6 B2 B9 B11 96.65(10) . . . . ? B5 B2 B9 B11 -28.80(9) . . . . ? Ru4 B2 B9 B11 56.77(12) . . . . ? C1 B2 B9 B6 -109.99(10) . . . . ? B5 B2 B9 B6 -125.45(8) . . . . ? Ru4 B2 B9 B6 -39.88(7) . . . . ? C1 B2 B9 B5 15.46(9) . . . . ? B6 B2 B9 B5 125.45(8) . . . . ? Ru4 B2 B9 B5 85.57(7) . . . . ? C1 B5 B9 B12 98.82(9) . . . . ? B11 B5 B9 B12 -38.51(8) . . . . ? B8 B5 B9 B12 -5.46(10) . . . . ? B3 B5 B9 B12 51.52(12) . . . . ? B2 B5 B9 B12 111.42(9) . . . . ? C1 B5 B9 B11 137.34(9) . . . . ? B8 B5 B9 B11 33.05(7) . . . . ? B3 B5 B9 B11 90.03(9) . . . . ? B2 B5 B9 B11 149.93(9) . . . . ? C1 B5 B9 B6 35.44(10) . . . . ? B11 B5 B9 B6 -101.90(10) . . . . ? B8 B5 B9 B6 -68.84(10) . . . . ? B3 B5 B9 B6 -11.86(12) . . . . ? B2 B5 B9 B6 48.04(8) . . . . ? C1 B5 B9 B2 -12.59(7) . . . . ? B11 B5 B9 B2 -149.93(9) . . . . ? B8 B5 B9 B2 -116.88(8) . . . . ? B3 B5 B9 B2 -59.90(9) . . . . ? B8 B7 C10 B6 64.93(11) . . . . ? B13 B7 C10 B6 104.32(10) . . . . ? B3 B7 C10 B6 1.07(13) . . . . ? Ru4 B7 C10 B6 -47.31(8) . . . . ? B8 B7 C10 B13 -39.40(8) . . . . ? B3 B7 C10 B13 -103.25(9) . . . . ? Ru4 B7 C10 B13 -151.63(7) . . . . ? B8 B7 C10 B12 -6.17(11) . . . . ? B13 B7 C10 B12 33.23(9) . . . . ? B3 B7 C10 B12 -70.03(11) . . . . ? Ru4 B7 C10 B12 -118.40(8) . . . . ? B8 B7 C10 Ru4 112.23(7) . . . . ? B13 B7 C10 Ru4 151.63(7) . . . . ? B3 B7 C10 Ru4 48.37(7) . . . . ? B12 B6 C10 B7 -103.88(10) . . . . ? B9 B6 C10 B7 -63.83(11) . . . . ? B2 B6 C10 B7 -0.26(14) . . . . ? Ru4 B6 C10 B7 47.37(8) . . . . ? B12 B6 C10 B13 -32.36(9) . . . . ? B9 B6 C10 B13 7.69(11) . . . . ? B2 B6 C10 B13 71.26(11) . . . . ? Ru4 B6 C10 B13 118.89(8) . . . . ? B9 B6 C10 B12 40.05(8) . . . . ? B2 B6 C10 B12 103.62(10) . . . . ? Ru4 B6 C10 B12 151.25(7) . . . . ? B12 B6 C10 Ru4 -151.25(7) . . . . ? B9 B6 C10 Ru4 -111.20(8) . . . . ? B2 B6 C10 Ru4 -47.63(8) . . . . ? C1 Ru4 C10 B7 -68.48(6) . . . . ? C42 Ru4 C10 B7 131.84(5) . . . . ? C44 Ru4 C10 B7 167.53(9) . . . . ? C41 Ru4 C10 B7 94.21(5) . . . . ? C45 Ru4 C10 B7 57.67(11) . . . . ? B6 Ru4 C10 B7 -137.53(8) . . . . ? C43 Ru4 C10 B7 160.26(5) . . . . ? C40 Ru4 C10 B7 65.76(6) . . . . ? B2 Ru4 C10 B7 -105.47(6) . . . . ? B3 Ru4 C10 B7 -31.78(5) . . . . ? C1 Ru4 C10 B6 69.05(6) . . . . ? C42 Ru4 C10 B6 -90.63(6) . . . . ? C44 Ru4 C10 B6 -54.94(12) . . . . ? C41 Ru4 C10 B6 -128.26(6) . . . . ? C45 Ru4 C10 B6 -164.80(9) . . . . ? B7 Ru4 C10 B6 137.53(8) . . . . ? C43 Ru4 C10 B6 -62.21(7) . . . . ? C40 Ru4 C10 B6 -156.71(6) . . . . ? B2 Ru4 C10 B6 32.06(6) . . . . ? B3 Ru4 C10 B6 105.75(6) . . . . ? C1 Ru4 C10 B13 -37.94(9) . . . . ? C42 Ru4 C10 B13 162.37(8) . . . . ? C44 Ru4 C10 B13 -161.94(9) . . . . ? C41 Ru4 C10 B13 124.74(8) . . . . ? C45 Ru4 C10 B13 88.20(12) . . . . ? B6 Ru4 C10 B13 -107.00(10) . . . . ? B7 Ru4 C10 B13 30.54(7) . . . . ? C43 Ru4 C10 B13 -169.20(7) . . . . ? C40 Ru4 C10 B13 96.30(8) . . . . ? B2 Ru4 C10 B13 -74.94(9) . . . . ? B3 Ru4 C10 B13 -1.25(8) . . . . ? C1 Ru4 C10 B12 38.40(9) . . . . ? C42 Ru4 C10 B12 -121.29(8) . . . . ? C44 Ru4 C10 B12 -85.59(12) . . . . ? C41 Ru4 C10 B12 -158.91(8) . . . . ? C45 Ru4 C10 B12 164.54(9) . . . . ? B6 Ru4 C10 B12 -30.65(8) . . . . ? B7 Ru4 C10 B12 106.88(9) . . . . ? C43 Ru4 C10 B12 -92.86(8) . . . . ? C40 Ru4 C10 B12 172.64(7) . . . . ? B2 Ru4 C10 B12 1.40(8) . . . . ? B3 Ru4 C10 B12 75.09(8) . . . . ? B13 B8 B11 B9 -96.61(10) . . . . ? B7 B8 B11 B9 -56.41(12) . . . . ? B3 B8 B11 B9 9.81(13) . . . . ? B5 B8 B11 B9 40.45(9) . . . . ? B7 B8 B11 B13 40.21(8) . . . . ? B3 B8 B11 B13 106.43(9) . . . . ? B5 B8 B11 B13 137.06(8) . . . . ? B13 B8 B11 B12 -32.68(8) . . . . ? B7 B8 B11 B12 7.53(12) . . . . ? B3 B8 B11 B12 73.75(11) . . . . ? B5 B8 B11 B12 104.38(9) . . . . ? B13 B8 B11 B5 -137.06(8) . . . . ? B7 B8 B11 B5 -96.86(9) . . . . ? B3 B8 B11 B5 -30.64(8) . . . . ? B12 B9 B11 B8 96.86(10) . . . . ? B6 B9 B11 B8 57.38(12) . . . . ? B2 B9 B11 B8 -9.23(14) . . . . ? B5 B9 B11 B8 -40.46(9) . . . . ? B12 B9 B11 B13 32.81(8) . . . . ? B6 B9 B11 B13 -6.68(12) . . . . ? B2 B9 B11 B13 -73.29(12) . . . . ? B5 B9 B11 B13 -104.52(9) . . . . ? B6 B9 B11 B12 -39.48(8) . . . . ? B2 B9 B11 B12 -106.10(11) . . . . ? B5 B9 B11 B12 -137.32(8) . . . . ? B12 B9 B11 B5 137.32(8) . . . . ? B6 B9 B11 B5 97.84(9) . . . . ? B2 B9 B11 B5 31.22(9) . . . . ? C1 B5 B11 B8 71.21(13) . . . . ? B9 B5 B11 B8 140.42(8) . . . . ? B3 B5 B11 B8 25.19(7) . . . . ? B2 B5 B11 B8 115.43(8) . . . . ? C1 B5 B11 B9 -69.21(13) . . . . ? B8 B5 B11 B9 -140.42(8) . . . . ? B3 B5 B11 B9 -115.23(8) . . . . ? B2 B5 B11 B9 -24.99(7) . . . . ? C1 B5 B11 B13 32.64(16) . . . . ? B8 B5 B11 B13 -38.57(8) . . . . ? B9 B5 B11 B13 101.85(9) . . . . ? B3 B5 B11 B13 -13.38(11) . . . . ? B2 B5 B11 B13 76.86(10) . . . . ? C1 B5 B11 B12 -30.97(16) . . . . ? B8 B5 B11 B12 -102.18(9) . . . . ? B9 B5 B11 B12 38.23(8) . . . . ? B3 B5 B11 B12 -76.99(10) . . . . ? B2 B5 B11 B12 13.24(10) . . . . ? B7 C10 B12 B9 72.27(11) . . . . ? B6 C10 B12 B9 -41.00(8) . . . . ? B13 C10 B12 B9 105.68(9) . . . . ? Ru4 C10 B12 B9 -8.39(11) . . . . ? B7 C10 B12 B13 -33.40(9) . . . . ? B6 C10 B12 B13 -146.68(9) . . . . ? Ru4 C10 B12 B13 -114.06(8) . . . . ? B7 C10 B12 B6 113.27(10) . . . . ? B13 C10 B12 B6 146.68(9) . . . . ? Ru4 C10 B12 B6 32.61(8) . . . . ? B7 C10 B12 B11 10.47(12) . . . . ? B6 C10 B12 B11 -102.80(9) . . . . ? B13 C10 B12 B11 43.87(8) . . . . ? Ru4 C10 B12 B11 -70.19(10) . . . . ? B11 B9 B12 C10 -95.86(8) . . . . ? B6 B9 B12 C10 40.18(8) . . . . ? B2 B9 B12 C10 12.95(12) . . . . ? B5 B9 B12 C10 -58.67(10) . . . . ? B11 B9 B12 B13 -33.75(8) . . . . ? B6 B9 B12 B13 102.29(9) . . . . ? B2 B9 B12 B13 75.06(12) . . . . ? B5 B9 B12 B13 3.43(11) . . . . ? B11 B9 B12 B6 -136.04(8) . . . . ? B2 B9 B12 B6 -27.24(9) . . . . ? B5 B9 B12 B6 -98.86(9) . . . . ? B6 B9 B12 B11 136.04(8) . . . . ? B2 B9 B12 B11 108.81(10) . . . . ? B5 B9 B12 B11 37.18(8) . . . . ? B9 B6 B12 C10 -133.23(9) . . . . ? B2 B6 B12 C10 -106.76(9) . . . . ? Ru4 B6 B12 C10 -30.12(7) . . . . ? C10 B6 B12 B9 133.23(9) . . . . ? B2 B6 B12 B9 26.47(9) . . . . ? Ru4 B6 B12 B9 103.11(9) . . . . ? C10 B6 B12 B13 30.19(8) . . . . ? B9 B6 B12 B13 -103.04(10) . . . . ? B2 B6 B12 B13 -76.57(11) . . . . ? Ru4 B6 B12 B13 0.07(12) . . . . ? C10 B6 B12 B11 94.26(8) . . . . ? B9 B6 B12 B11 -38.97(8) . . . . ? B2 B6 B12 B11 -12.50(12) . . . . ? Ru4 B6 B12 B11 64.14(10) . . . . ? B8 B11 B12 C10 -10.56(11) . . . . ? B9 B11 B12 C10 100.15(9) . . . . ? B13 B11 B12 C10 -43.17(8) . . . . ? B5 B11 B12 C10 59.14(10) . . . . ? B8 B11 B12 B9 -110.71(10) . . . . ? B13 B11 B12 B9 -143.32(9) . . . . ? B5 B11 B12 B9 -41.01(8) . . . . ? B8 B11 B12 B13 32.61(8) . . . . ? B9 B11 B12 B13 143.32(9) . . . . ? B5 B11 B12 B13 102.31(9) . . . . ? B8 B11 B12 B6 -71.47(11) . . . . ? B9 B11 B12 B6 39.23(8) . . . . ? B13 B11 B12 B6 -104.09(9) . . . . ? B5 B11 B12 B6 -1.78(11) . . . . ? B7 C10 B13 B8 40.16(8) . . . . ? B6 C10 B13 B8 -73.09(10) . . . . ? B12 C10 B13 B8 -105.53(9) . . . . ? Ru4 C10 B13 B8 7.73(11) . . . . ? B7 C10 B13 B12 145.70(9) . . . . ? B6 C10 B13 B12 32.45(9) . . . . ? Ru4 C10 B13 B12 113.26(9) . . . . ? B6 C10 B13 B7 -113.25(9) . . . . ? B12 C10 B13 B7 -145.70(9) . . . . ? Ru4 C10 B13 B7 -32.43(8) . . . . ? B7 C10 B13 B11 101.72(8) . . . . ? B6 C10 B13 B11 -11.53(11) . . . . ? B12 C10 B13 B11 -43.98(8) . . . . ? Ru4 C10 B13 B11 69.29(10) . . . . ? B11 B8 B13 C10 95.85(9) . . . . ? B7 B8 B13 C10 -39.27(8) . . . . ? B3 B8 B13 C10 -11.98(11) . . . . ? B5 B8 B13 C10 58.33(10) . . . . ? B11 B8 B13 B12 33.60(8) . . . . ? B7 B8 B13 B12 -101.52(9) . . . . ? B3 B8 B13 B12 -74.24(11) . . . . ? B5 B8 B13 B12 -3.92(11) . . . . ? B11 B8 B13 B7 135.12(9) . . . . ? B3 B8 B13 B7 27.28(8) . . . . ? B5 B8 B13 B7 97.60(8) . . . . ? B7 B8 B13 B11 -135.12(9) . . . . ? B3 B8 B13 B11 -107.84(10) . . . . ? B5 B8 B13 B11 -37.52(7) . . . . ? B9 B12 B13 C10 -95.25(9) . . . . ? B6 B12 B13 C10 -30.12(8) . . . . ? B11 B12 B13 C10 -128.83(8) . . . . ? C10 B12 B13 B8 95.56(9) . . . . ? B9 B12 B13 B8 0.31(12) . . . . ? B6 B12 B13 B8 65.44(11) . . . . ? B11 B12 B13 B8 -33.28(8) . . . . ? C10 B12 B13 B7 30.72(8) . . . . ? B9 B12 B13 B7 -64.52(11) . . . . ? B6 B12 B13 B7 0.61(12) . . . . ? B11 B12 B13 B7 -98.11(9) . . . . ? C10 B12 B13 B11 128.83(8) . . . . ? B9 B12 B13 B11 33.59(8) . . . . ? B6 B12 B13 B11 98.72(10) . . . . ? B8 B7 B13 C10 134.24(9) . . . . ? B3 B7 B13 C10 107.69(9) . . . . ? Ru4 B7 B13 C10 29.85(7) . . . . ? C10 B7 B13 B8 -134.24(9) . . . . ? B3 B7 B13 B8 -26.55(8) . . . . ? Ru4 B7 B13 B8 -104.40(8) . . . . ? C10 B7 B13 B12 -30.94(8) . . . . ? B8 B7 B13 B12 103.30(9) . . . . ? B3 B7 B13 B12 76.75(11) . . . . ? Ru4 B7 B13 B12 -1.10(11) . . . . ? C10 B7 B13 B11 -94.84(9) . . . . ? B8 B7 B13 B11 39.40(8) . . . . ? B3 B7 B13 B11 12.85(11) . . . . ? Ru4 B7 B13 B11 -65.00(9) . . . . ? B8 B11 B13 C10 -100.29(9) . . . . ? B9 B11 B13 C10 10.59(11) . . . . ? B12 B11 B13 C10 43.24(7) . . . . ? B5 B11 B13 C10 -59.02(10) . . . . ? B9 B11 B13 B8 110.88(9) . . . . ? B12 B11 B13 B8 143.53(9) . . . . ? B5 B11 B13 B8 41.27(8) . . . . ? B8 B11 B13 B12 -143.53(9) . . . . ? B9 B11 B13 B12 -32.66(8) . . . . ? B5 B11 B13 B12 -102.26(10) . . . . ? B8 B11 B13 B7 -39.75(8) . . . . ? B9 B11 B13 B7 71.13(10) . . . . ? B12 B11 B13 B7 103.78(9) . . . . ? B5 B11 B13 B7 1.53(11) . . . . ? C1 Ru4 C40 C45 -50.11(8) . . . . ? C42 Ru4 C40 C45 102.79(7) . . . . ? C10 Ru4 C40 C45 -174.67(6) . . . . ? C44 Ru4 C40 C45 29.90(6) . . . . ? C41 Ru4 C40 C45 132.55(9) . . . . ? B6 Ru4 C40 C45 140.08(11) . . . . ? B7 Ru4 C40 C45 -134.49(6) . . . . ? C43 Ru4 C40 C45 66.27(7) . . . . ? B2 Ru4 C40 C45 -15.58(13) . . . . ? B3 Ru4 C40 C45 -87.50(7) . . . . ? C1 Ru4 C40 C41 177.34(6) . . . . ? C42 Ru4 C40 C41 -29.76(6) . . . . ? C10 Ru4 C40 C41 52.78(7) . . . . ? C44 Ru4 C40 C41 -102.65(7) . . . . ? C45 Ru4 C40 C41 -132.55(9) . . . . ? B6 Ru4 C40 C41 7.53(14) . . . . ? B7 Ru4 C40 C41 92.96(7) . . . . ? C43 Ru4 C40 C41 -66.28(7) . . . . ? B2 Ru4 C40 C41 -148.13(10) . . . . ? B3 Ru4 C40 C41 139.95(7) . . . . ? C1 Ru4 C40 C47 66.56(11) . . . . ? C42 Ru4 C40 C47 -140.54(11) . . . . ? C10 Ru4 C40 C47 -57.99(11) . . . . ? C44 Ru4 C40 C47 146.57(11) . . . . ? C41 Ru4 C40 C47 -110.78(12) . . . . ? C45 Ru4 C40 C47 116.67(12) . . . . ? B6 Ru4 C40 C47 -103.25(13) . . . . ? B7 Ru4 C40 C47 -17.82(10) . . . . ? C43 Ru4 C40 C47 -177.06(11) . . . . ? B2 Ru4 C40 C47 101.09(13) . . . . ? B3 Ru4 C40 C47 29.17(10) . . . . ? C45 C40 C41 C42 5.17(15) . . . . ? C47 C40 C41 C42 -173.95(9) . . . . ? Ru4 C40 C41 C42 55.86(9) . . . . ? C45 C40 C41 Ru4 -50.68(8) . . . . ? C47 C40 C41 Ru4 130.19(9) . . . . ? C1 Ru4 C41 C40 -5.91(14) . . . . ? C42 Ru4 C41 C40 131.49(9) . . . . ? C10 Ru4 C41 C40 -136.56(6) . . . . ? C44 Ru4 C41 C40 65.79(7) . . . . ? C45 Ru4 C41 C40 28.63(6) . . . . ? B6 Ru4 C41 C40 -176.57(7) . . . . ? B7 Ru4 C41 C40 -91.63(7) . . . . ? C43 Ru4 C41 C40 102.24(7) . . . . ? B2 Ru4 C41 C40 138.17(12) . . . . ? B3 Ru4 C41 C40 -51.81(8) . . . . ? C1 Ru4 C41 C42 -137.40(10) . . . . ? C10 Ru4 C41 C42 91.95(6) . . . . ? C44 Ru4 C41 C42 -65.70(7) . . . . ? C45 Ru4 C41 C42 -102.86(7) . . . . ? B6 Ru4 C41 C42 51.94(8) . . . . ? B7 Ru4 C41 C42 136.88(6) . . . . ? C43 Ru4 C41 C42 -29.25(6) . . . . ? C40 Ru4 C41 C42 -131.49(9) . . . . ? B2 Ru4 C41 C42 6.68(16) . . . . ? B3 Ru4 C41 C42 176.70(6) . . . . ? C40 C41 C42 C43 0.33(15) . . . . ? Ru4 C41 C42 C43 57.91(9) . . . . ? C40 C41 C42 Ru4 -57.58(9) . . . . ? C1 Ru4 C42 C43 10.60(12) . . . . ? C10 Ru4 C42 C43 136.72(6) . . . . ? C44 Ru4 C42 C43 -28.91(6) . . . . ? C41 Ru4 C42 C43 -131.24(9) . . . . ? C45 Ru4 C42 C43 -65.93(6) . . . . ? B6 Ru4 C42 C43 91.66(7) . . . . ? B7 Ru4 C42 C43 175.14(6) . . . . ? C40 Ru4 C42 C43 -102.16(7) . . . . ? B2 Ru4 C42 C43 51.43(8) . . . . ? B3 Ru4 C42 C43 -140.72(13) . . . . ? C1 Ru4 C42 C41 141.84(9) . . . . ? C10 Ru4 C42 C41 -92.04(6) . . . . ? C44 Ru4 C42 C41 102.33(7) . . . . ? C45 Ru4 C42 C41 65.31(6) . . . . ? B6 Ru4 C42 C41 -137.11(7) . . . . ? B7 Ru4 C42 C41 -53.62(7) . . . . ? C43 Ru4 C42 C41 131.24(9) . . . . ? C40 Ru4 C42 C41 29.08(6) . . . . ? B2 Ru4 C42 C41 -177.33(6) . . . . ? B3 Ru4 C42 C41 -9.48(17) . . . . ? C41 C42 C43 C44 -5.22(15) . . . . ? Ru4 C42 C43 C44 51.32(8) . . . . ? C41 C42 C43 C46 177.49(10) . . . . ? Ru4 C42 C43 C46 -125.96(10) . . . . ? C41 C42 C43 Ru4 -56.54(9) . . . . ? C1 Ru4 C43 C44 53.00(7) . . . . ? C42 Ru4 C43 C44 -132.11(9) . . . . ? C10 Ru4 C43 C44 175.26(6) . . . . ? C41 Ru4 C43 C44 -102.21(6) . . . . ? C45 Ru4 C43 C44 -29.40(6) . . . . ? B6 Ru4 C43 C44 136.48(6) . . . . ? B7 Ru4 C43 C44 -143.54(10) . . . . ? C40 Ru4 C43 C44 -65.76(6) . . . . ? B2 Ru4 C43 C44 89.23(7) . . . . ? B3 Ru4 C43 C44 23.66(12) . . . . ? C1 Ru4 C43 C42 -174.90(6) . . . . ? C10 Ru4 C43 C42 -52.63(7) . . . . ? C44 Ru4 C43 C42 132.11(9) . . . . ? C41 Ru4 C43 C42 29.89(6) . . . . ? C45 Ru4 C43 C42 102.70(7) . . . . ? B6 Ru4 C43 C42 -91.41(7) . . . . ? B7 Ru4 C43 C42 -11.43(14) . . . . ? C40 Ru4 C43 C42 66.34(6) . . . . ? B2 Ru4 C43 C42 -138.66(7) . . . . ? B3 Ru4 C43 C42 155.77(8) . . . . ? C1 Ru4 C43 C46 -61.28(13) . . . . ? C42 Ru4 C43 C46 113.62(15) . . . . ? C10 Ru4 C43 C46 60.99(13) . . . . ? C44 Ru4 C43 C46 -114.27(14) . . . . ? C41 Ru4 C43 C46 143.51(13) . . . . ? C45 Ru4 C43 C46 -143.68(13) . . . . ? B6 Ru4 C43 C46 22.21(13) . . . . ? B7 Ru4 C43 C46 102.19(15) . . . . ? C40 Ru4 C43 C46 179.96(13) . . . . ? B2 Ru4 C43 C46 -25.04(13) . . . . ? B3 Ru4 C43 C46 -90.61(15) . . . . ? C42 C43 C44 C45 4.64(15) . . . . ? C46 C43 C44 C45 -178.08(10) . . . . ? Ru4 C43 C44 C45 55.80(9) . . . . ? C42 C43 C44 Ru4 -51.16(8) . . . . ? C46 C43 C44 Ru4 126.12(10) . . . . ? C1 Ru4 C44 C43 -135.34(6) . . . . ? C42 Ru4 C44 C43 28.95(6) . . . . ? C10 Ru4 C44 C43 -10.51(13) . . . . ? C41 Ru4 C44 C43 66.30(6) . . . . ? C45 Ru4 C44 C43 131.96(9) . . . . ? B6 Ru4 C44 C43 -52.19(7) . . . . ? B7 Ru4 C44 C43 146.39(10) . . . . ? C40 Ru4 C44 C43 102.69(6) . . . . ? B2 Ru4 C44 C43 -94.97(7) . . . . ? B3 Ru4 C44 C43 -168.48(6) . . . . ? C1 Ru4 C44 C45 92.70(7) . . . . ? C42 Ru4 C44 C45 -103.01(7) . . . . ? C10 Ru4 C44 C45 -142.47(9) . . . . ? C41 Ru4 C44 C45 -65.66(6) . . . . ? B6 Ru4 C44 C45 175.85(6) . . . . ? B7 Ru4 C44 C45 14.43(13) . . . . ? C43 Ru4 C44 C45 -131.96(9) . . . . ? C40 Ru4 C44 C45 -29.27(6) . . . . ? B2 Ru4 C44 C45 133.07(7) . . . . ? B3 Ru4 C44 C45 59.56(7) . . . . ? C41 C40 C45 C44 -5.76(15) . . . . ? C47 C40 C45 C44 173.32(10) . . . . ? Ru4 C40 C45 C44 -56.41(9) . . . . ? C41 C40 C45 Ru4 50.65(8) . . . . ? C47 C40 C45 Ru4 -130.27(10) . . . . ? C43 C44 C45 C40 0.88(15) . . . . ? Ru4 C44 C45 C40 57.99(9) . . . . ? C43 C44 C45 Ru4 -57.10(9) . . . . ? C1 Ru4 C45 C40 138.58(6) . . . . ? C42 Ru4 C45 C40 -65.90(6) . . . . ? C10 Ru4 C45 C40 11.75(13) . . . . ? C44 Ru4 C45 C40 -131.13(9) . . . . ? C41 Ru4 C45 C40 -28.69(6) . . . . ? B6 Ru4 C45 C40 -140.30(10) . . . . ? B7 Ru4 C45 C40 55.29(7) . . . . ? C43 Ru4 C45 C40 -102.28(7) . . . . ? B2 Ru4 C45 C40 172.52(6) . . . . ? B3 Ru4 C45 C40 98.21(6) . . . . ? C1 Ru4 C45 C44 -90.29(7) . . . . ? C42 Ru4 C45 C44 65.23(6) . . . . ? C10 Ru4 C45 C44 142.88(9) . . . . ? C41 Ru4 C45 C44 102.44(7) . . . . ? B6 Ru4 C45 C44 -9.17(13) . . . . ? B7 Ru4 C45 C44 -173.58(6) . . . . ? C43 Ru4 C45 C44 28.84(6) . . . . ? C40 Ru4 C45 C44 131.13(9) . . . . ? B2 Ru4 C45 C44 -56.36(8) . . . . ? B3 Ru4 C45 C44 -130.67(6) . . . . ? C45 C40 C47 C48A -69.6(6) . . . . ? C41 C40 C47 C48A 109.5(6) . . . . ? Ru4 C40 C47 C48A -162.2(6) . . . . ? C45 C40 C47 C49 19.62(14) . . . . ? C41 C40 C47 C49 -161.31(10) . . . . ? Ru4 C40 C47 C49 -72.96(13) . . . . ? C45 C40 C47 C48 -103.43(11) . . . . ? C41 C40 C47 C48 75.64(12) . . . . ? Ru4 C40 C47 C48 164.00(8) . . . . ? C45 C40 C47 C49A 103.1(3) . . . . ? C41 C40 C47 C49A -77.8(3) . . . . ? Ru4 C40 C47 C49A 10.6(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 0.601 _refine_diff_density_min -0.759 _refine_diff_density_rms 0.084 #===end data_3 _database_code_depnum_ccdc_archive 'CCDC 255167' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C28 H36 B10 Ni P2, C H2 Cl2' _chemical_formula_sum 'C29 H38 B10 Cl2 Ni P2' _chemical_formula_weight 686.24 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' P P 0.1023 0.0942 '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' Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1)/n loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 9.8421(8) _cell_length_b 17.7252(16) _cell_length_c 19.8235(18) _cell_angle_alpha 90.00 _cell_angle_beta 102.911(3) _cell_angle_gamma 90.00 _cell_volume 3370.8(5) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 8736 _cell_measurement_theta_min 2.30 _cell_measurement_theta_max 19.67 _exptl_crystal_description needle _exptl_crystal_colour orange _exptl_crystal_size_max 0.45 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.1 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.352 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1416 _exptl_absorpt_coefficient_mu 0.851 _exptl_absorpt_correction_type multi-scans _exptl_absorpt_correction_T_min 0.858 _exptl_absorpt_correction_T_max 0.918 _exptl_absorpt_process_details 'Bruker SADABS' _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count 0 _diffrn_standards_interval_time 0 _diffrn_standards_decay_% 0 _diffrn_reflns_number 126892 _diffrn_reflns_av_R_equivalents 0.1303 _diffrn_reflns_av_sigmaI/netI 0.0608 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_theta_min 1.56 _diffrn_reflns_theta_max 24.69 _reflns_number_total 5686 _reflns_number_gt 3965 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0887P)^2^+13.3864P] 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 5686 _refine_ls_number_parameters 458 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0971 _refine_ls_R_factor_gt 0.0634 _refine_ls_wR_factor_ref 0.1887 _refine_ls_wR_factor_gt 0.1665 _refine_ls_goodness_of_fit_ref 1.042 _refine_ls_restrained_S_all 1.042 _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 Ni4 Ni 0.76739(7) 0.93258(3) 0.19657(4) 0.0252(2) Uani 1 1 d . . . C1 C 0.9798(6) 0.9201(3) 0.1979(3) 0.0297(13) Uani 1 1 d . . . H1 H 1.068(5) 0.949(3) 0.227(2) 0.013(12) Uiso 1 1 d . . . B2 B 0.9425(7) 0.8493(3) 0.2344(4) 0.0292(14) Uani 1 1 d . . . H2 H 1.003(5) 0.834(3) 0.296(3) 0.023(13) Uiso 1 1 d . . . B3 B 0.9100(7) 0.9434(3) 0.1244(4) 0.0302(15) Uani 1 1 d . . . H3 H 0.957(5) 0.996(3) 0.105(3) 0.030(14) Uiso 1 1 d . . . B5 B 1.0023(7) 0.8431(3) 0.1444(4) 0.0287(14) Uani 1 1 d . . . H5 H 1.112(6) 0.838(3) 0.143(3) 0.033(15) Uiso 1 1 d . . . B6 B 0.7634(7) 0.8098(3) 0.2049(4) 0.0281(14) Uani 1 1 d . . . H6 H 0.722(5) 0.788(3) 0.243(2) 0.012(12) Uiso 1 1 d . . . B7 B 0.7282(7) 0.9108(3) 0.0867(4) 0.0300(15) Uani 1 1 d . . . H7 H 0.655(6) 0.953(3) 0.045(3) 0.035(16) Uiso 1 1 d . . . B8 B 0.8726(7) 0.8685(3) 0.0610(4) 0.0308(15) Uani 1 1 d . . . H8 H 0.904(5) 0.883(3) 0.010(3) 0.021(13) Uiso 1 1 d . . . B9 B 0.9075(7) 0.7658(3) 0.1820(3) 0.0286(14) Uani 1 1 d . . . H9 H 0.964(6) 0.716(3) 0.216(3) 0.036(15) Uiso 1 1 d . . . C10 C 0.6658(6) 0.8426(3) 0.1299(3) 0.0271(12) Uani 1 1 d . . . H10 H 0.558(6) 0.838(3) 0.127(3) 0.025(14) Uiso 1 1 d . . . B11 B 0.8859(7) 0.7751(3) 0.0915(4) 0.0316(15) Uani 1 1 d . . . H11 H 0.934(6) 0.732(3) 0.065(3) 0.033(15) Uiso 1 1 d . . . B12 B 0.7417(7) 0.7560(3) 0.1284(4) 0.0296(15) Uani 1 1 d . . . H12 H 0.675(6) 0.708(3) 0.128(3) 0.031(15) Uiso 1 1 d . . . B13 B 0.7211(7) 0.8167(3) 0.0568(4) 0.0310(15) Uani 1 1 d . . . H13 H 0.640(5) 0.803(3) 0.009(3) 0.019(13) Uiso 1 1 d . . . P1 P 0.69686(15) 1.04959(7) 0.17485(8) 0.0262(3) Uani 1 1 d . . . C111 C 0.7542(6) 1.1117(3) 0.1136(3) 0.0278(12) Uani 1 1 d . . . C112 C 0.8712(6) 1.1589(3) 0.1356(3) 0.0300(13) Uani 1 1 d . . . H112 H 0.9220 1.1578 0.1823 0.036 Uiso 1 1 calc R . . C113 C 0.9118(6) 1.2072(3) 0.0880(3) 0.0334(14) Uani 1 1 d . . . H113 H 0.9898 1.2396 0.1028 0.040 Uiso 1 1 calc R . . C114 C 0.8397(6) 1.2085(3) 0.0196(3) 0.0376(15) Uani 1 1 d . . . H114 H 0.8695 1.2409 -0.0124 0.045 Uiso 1 1 calc R . . C115 C 0.7236(7) 1.1625(3) -0.0025(3) 0.0374(14) Uani 1 1 d . . . H115 H 0.6734 1.1636 -0.0493 0.045 Uiso 1 1 calc R . . C116 C 0.6822(6) 1.1150(3) 0.0448(3) 0.0309(13) Uani 1 1 d . . . H116 H 0.6026 1.0839 0.0298 0.037 Uiso 1 1 calc R . . C121 C 0.5094(6) 1.0627(3) 0.1528(3) 0.0273(12) Uani 1 1 d . . . C122 C 0.4518(6) 1.1355(3) 0.1510(3) 0.0315(13) Uani 1 1 d . . . H122 H 0.5117 1.1781 0.1592 0.038 Uiso 1 1 calc R . . C123 C 0.3105(6) 1.1455(3) 0.1376(3) 0.0369(14) Uani 1 1 d . . . H123 H 0.2732 1.1949 0.1378 0.044 Uiso 1 1 calc R . . C124 C 0.2208(6) 1.0837(3) 0.1236(3) 0.0370(14) Uani 1 1 d . . . H124 H 0.1227 1.0910 0.1140 0.044 Uiso 1 1 calc R . . C125 C 0.2759(6) 1.0108(3) 0.1237(3) 0.0345(14) Uani 1 1 d . . . H125 H 0.2158 0.9684 0.1142 0.041 Uiso 1 1 calc R . . C126 C 0.4179(6) 1.0015(3) 0.1379(3) 0.0303(13) Uani 1 1 d . . . H126 H 0.4551 0.9521 0.1376 0.036 Uiso 1 1 calc R . . P2 P 0.72364(15) 0.94941(7) 0.30012(8) 0.0254(3) Uani 1 1 d . . . C211 C 0.8669(6) 0.9267(3) 0.3732(3) 0.0278(12) Uani 1 1 d . . . C212 C 0.9810(6) 0.9753(3) 0.3915(3) 0.0323(13) Uani 1 1 d . . . H212 H 0.9818 1.0215 0.3674 0.039 Uiso 1 1 calc R . . C213 C 1.0931(6) 0.9565(3) 0.4447(3) 0.0350(14) Uani 1 1 d . . . H213 H 1.1703 0.9899 0.4568 0.042 Uiso 1 1 calc R . . C214 C 1.0929(6) 0.8895(3) 0.4801(3) 0.0364(14) Uani 1 1 d . . . H214 H 1.1696 0.8767 0.5167 0.044 Uiso 1 1 calc R . . C215 C 0.9805(7) 0.8411(3) 0.4621(3) 0.0391(15) Uani 1 1 d . . . H215 H 0.9801 0.7951 0.4867 0.047 Uiso 1 1 calc R . . C216 C 0.8696(6) 0.8587(3) 0.4092(3) 0.0362(14) Uani 1 1 d . . . H216 H 0.7939 0.8245 0.3969 0.043 Uiso 1 1 calc R . . C221 C 0.5706(6) 0.9083(3) 0.3243(3) 0.0298(13) Uani 1 1 d . . . C222 C 0.5500(6) 0.9214(3) 0.3908(3) 0.0334(14) Uani 1 1 d . . . H222 H 0.6203 0.9457 0.4244 0.040 Uiso 1 1 calc R . . C223 C 0.4262(6) 0.8987(3) 0.4079(3) 0.0370(15) Uani 1 1 d . . . H223 H 0.4119 0.9081 0.4530 0.044 Uiso 1 1 calc R . . C224 C 0.3248(6) 0.8629(3) 0.3596(3) 0.0348(14) Uani 1 1 d . . . H224 H 0.2396 0.8487 0.3710 0.042 Uiso 1 1 calc R . . C225 C 0.3464(6) 0.8474(3) 0.2943(3) 0.0355(14) Uani 1 1 d . . . H225 H 0.2772 0.8211 0.2617 0.043 Uiso 1 1 calc R . . C226 C 0.4676(6) 0.8699(3) 0.2765(3) 0.0298(13) Uani 1 1 d . . . H226 H 0.4814 0.8594 0.2316 0.036 Uiso 1 1 calc R . . C11 C 0.7525(6) 1.0972(3) 0.2585(3) 0.0276(12) Uani 1 1 d . . . H11A H 0.8555 1.0988 0.2726 0.033 Uiso 1 1 calc R . . H11B H 0.7166 1.1496 0.2556 0.033 Uiso 1 1 calc R . . C12 C 0.6924(6) 1.0514(3) 0.3110(3) 0.0285(13) Uani 1 1 d . . . H12A H 0.5910 1.0609 0.3037 0.034 Uiso 1 1 calc R . . H12B H 0.7373 1.0673 0.3586 0.034 Uiso 1 1 calc R . . C1S C 0.2325(8) 0.6605(5) 0.1721(6) 0.040(2) Uani 0.67 1 d P A 1 H1S1 H 0.2159 0.6867 0.2136 0.048 Uiso 0.67 1 calc PR A 1 H1S2 H 0.1581 0.6763 0.1323 0.048 Uiso 0.67 1 calc PR A 1 Cl1 Cl 0.39109(18) 0.69079(9) 0.15765(10) 0.0516(5) Uani 1 1 d . . . Cl2 Cl 0.2170(5) 0.56619(18) 0.1836(4) 0.0718(16) Uani 0.50 1 d P . . Cl2A Cl 0.1558(8) 0.6097(3) 0.0639(4) 0.080(2) Uani 0.33 1 d P A 2 C2S C 0.1813(8) 0.5752(4) 0.1496(3) 0.0256(17) Uiso 0.33 1 d P A 2 H2S1 H 0.1045 0.6038 0.1625 0.031 Uiso 0.33 1 calc PR A 2 H2S2 H 0.1402 0.5246 0.1375 0.031 Uiso 0.33 1 calc PR A 2 Cl2S Cl 0.1813(8) 0.5752(4) 0.1496(3) 0.0256(17) Uiso 0.17 1 d P A 2 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 Ni4 0.0302(4) 0.0099(3) 0.0363(4) 0.0001(3) 0.0092(3) 0.0007(3) C1 0.030(3) 0.014(3) 0.045(3) -0.002(2) 0.009(3) 0.003(2) B2 0.032(4) 0.014(3) 0.043(4) -0.002(3) 0.011(3) 0.001(3) B3 0.028(4) 0.016(3) 0.048(4) -0.001(3) 0.013(3) 0.001(3) B5 0.030(4) 0.013(3) 0.046(4) -0.001(3) 0.014(3) -0.002(3) B6 0.030(4) 0.012(3) 0.044(4) 0.004(3) 0.013(3) 0.000(3) B7 0.034(4) 0.015(3) 0.041(4) 0.001(3) 0.009(3) 0.002(3) B8 0.038(4) 0.017(3) 0.040(4) -0.003(3) 0.013(3) 0.001(3) B9 0.040(4) 0.012(3) 0.036(4) 0.000(3) 0.013(3) -0.001(3) C10 0.031(3) 0.013(3) 0.037(3) 0.001(2) 0.008(3) 0.003(2) B11 0.040(4) 0.015(3) 0.041(4) 0.000(3) 0.012(3) 0.003(3) B12 0.029(4) 0.014(3) 0.047(4) -0.001(3) 0.011(3) -0.001(3) B13 0.035(4) 0.017(3) 0.042(4) -0.002(3) 0.011(3) -0.001(3) P1 0.0304(8) 0.0106(6) 0.0381(8) -0.0002(6) 0.0084(6) -0.0005(6) C111 0.031(3) 0.011(3) 0.043(3) -0.001(2) 0.010(3) 0.001(2) C112 0.031(3) 0.013(3) 0.045(3) 0.001(2) 0.009(3) 0.001(2) C113 0.033(3) 0.018(3) 0.052(4) 0.002(3) 0.015(3) -0.001(2) C114 0.048(4) 0.019(3) 0.051(4) 0.009(3) 0.024(3) 0.003(3) C115 0.051(4) 0.023(3) 0.040(3) 0.003(3) 0.014(3) -0.002(3) C116 0.032(3) 0.018(3) 0.043(3) -0.001(2) 0.009(3) 0.001(2) C121 0.033(3) 0.014(3) 0.037(3) 0.002(2) 0.011(2) -0.001(2) C122 0.038(3) 0.011(3) 0.047(4) 0.000(2) 0.011(3) -0.003(2) C123 0.038(4) 0.020(3) 0.054(4) 0.000(3) 0.012(3) 0.007(3) C124 0.031(3) 0.028(3) 0.052(4) 0.004(3) 0.011(3) 0.006(3) C125 0.035(3) 0.019(3) 0.051(4) -0.001(3) 0.013(3) -0.004(2) C126 0.039(4) 0.011(3) 0.043(3) 0.001(2) 0.014(3) 0.001(2) P2 0.0289(8) 0.0114(6) 0.0371(8) -0.0004(6) 0.0102(6) 0.0003(6) C211 0.035(3) 0.014(3) 0.037(3) 0.003(2) 0.015(3) 0.000(2) C212 0.041(4) 0.018(3) 0.040(3) -0.003(2) 0.014(3) -0.001(3) C213 0.033(3) 0.029(3) 0.042(3) -0.002(3) 0.005(3) 0.000(3) C214 0.032(3) 0.036(3) 0.042(4) 0.007(3) 0.009(3) 0.012(3) C215 0.047(4) 0.025(3) 0.047(4) 0.011(3) 0.015(3) 0.009(3) C216 0.037(4) 0.022(3) 0.052(4) 0.007(3) 0.014(3) 0.001(3) C221 0.038(3) 0.008(2) 0.046(4) 0.003(2) 0.015(3) 0.004(2) C222 0.037(3) 0.015(3) 0.049(4) -0.005(3) 0.011(3) -0.005(2) C223 0.041(4) 0.020(3) 0.055(4) 0.000(3) 0.021(3) 0.003(3) C224 0.036(3) 0.013(3) 0.060(4) 0.001(3) 0.020(3) 0.001(2) C225 0.033(3) 0.022(3) 0.052(4) 0.002(3) 0.010(3) -0.003(2) C226 0.035(3) 0.015(3) 0.040(3) 0.002(2) 0.011(3) 0.003(2) C11 0.034(3) 0.010(2) 0.039(3) -0.002(2) 0.009(3) -0.001(2) C12 0.037(3) 0.013(3) 0.037(3) -0.006(2) 0.011(3) -0.002(2) C1S 0.019(4) 0.016(4) 0.091(7) 0.033(5) 0.026(5) 0.009(3) Cl1 0.0475(10) 0.0293(8) 0.0796(12) 0.0063(8) 0.0178(9) 0.0001(7) Cl2 0.050(3) 0.0093(16) 0.171(6) 0.007(2) 0.055(3) 0.0002(15) Cl2A 0.114(6) 0.038(3) 0.080(4) -0.015(3) 0.006(4) 0.018(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 Ni4 C1 2.096(6) . ? Ni4 B7 2.161(7) . ? Ni4 C10 2.168(5) . ? Ni4 B6 2.184(6) . ? Ni4 P1 2.1990(15) . ? Ni4 P2 2.2097(16) . ? Ni4 B3 2.225(7) . ? Ni4 B2 2.266(6) . ? C1 B3 1.522(9) . ? C1 B2 1.534(8) . ? C1 B5 1.773(8) . ? C1 H1 1.05(5) . ? B2 B9 1.796(8) . ? B2 B6 1.865(9) . ? B2 B5 2.001(9) . ? B2 H2 1.26(5) . ? B3 B8 1.808(9) . ? B3 B7 1.870(9) . ? B3 B5 1.995(9) . ? B3 H3 1.14(6) . ? B5 B11 1.825(9) . ? B5 B9 1.901(9) . ? B5 B8 1.904(10) . ? B5 H5 1.09(6) . ? B6 C10 1.684(9) . ? B6 B9 1.764(9) . ? B6 B12 1.765(9) . ? B6 H6 1.02(5) . ? B7 C10 1.676(8) . ? B7 B13 1.766(8) . ? B7 B8 1.779(9) . ? B7 H7 1.22(6) . ? B8 B13 1.738(9) . ? B8 B11 1.758(9) . ? B8 H8 1.15(5) . ? B9 B12 1.746(9) . ? B9 B11 1.767(9) . ? B9 H9 1.17(6) . ? C10 B12 1.711(8) . ? C10 B13 1.720(9) . ? C10 H10 1.05(5) . ? B11 B12 1.769(9) . ? B11 B13 1.776(9) . ? B11 H11 1.09(6) . ? B12 B13 1.757(9) . ? B12 H12 1.07(6) . ? B13 H13 1.12(5) . ? P1 C121 1.813(6) . ? P1 C111 1.820(6) . ? P1 C11 1.832(5) . ? C111 C116 1.390(8) . ? C111 C112 1.411(8) . ? C112 C113 1.396(8) . ? C112 H112 0.9500 . ? C113 C114 1.384(9) . ? C113 H113 0.9500 . ? C114 C115 1.392(9) . ? C114 H114 0.9500 . ? C115 C116 1.387(8) . ? C115 H115 0.9500 . ? C116 H116 0.9500 . ? C121 C126 1.398(7) . ? C121 C122 1.407(7) . ? C122 C123 1.367(8) . ? C122 H122 0.9500 . ? C123 C124 1.396(8) . ? C123 H123 0.9500 . ? C124 C125 1.401(8) . ? C124 H124 0.9500 . ? C125 C126 1.372(8) . ? C125 H125 0.9500 . ? C126 H126 0.9500 . ? P2 C211 1.826(6) . ? P2 C221 1.831(6) . ? P2 C12 1.854(5) . ? C211 C212 1.397(8) . ? C211 C216 1.398(8) . ? C212 C213 1.385(8) . ? C212 H212 0.9500 . ? C213 C214 1.380(8) . ? C213 H213 0.9500 . ? C214 C215 1.383(9) . ? C214 H214 0.9500 . ? C215 C216 1.370(8) . ? C215 H215 0.9500 . ? C216 H216 0.9500 . ? C221 C222 1.397(8) . ? C221 C226 1.400(8) . ? C222 C223 1.394(8) . ? C222 H222 0.9500 . ? C223 C224 1.375(9) . ? C223 H223 0.9500 . ? C224 C225 1.384(9) . ? C224 H224 0.9500 . ? C225 C226 1.377(8) . ? C225 H225 0.9500 . ? C226 H226 0.9500 . ? C11 C12 1.539(8) . ? C11 H11A 0.9900 . ? C11 H11B 0.9900 . ? C12 H12A 0.9900 . ? C12 H12B 0.9900 . ? C1S Cl2 1.698(8) . ? C1S Cl1 1.734(8) . ? C1S H1S1 0.9900 . ? C1S H1S2 0.9900 . ? Cl2 Cl2S 0.704(7) . ? Cl2 C2S 0.704(7) . ? Cl2 Cl2A 2.439(10) . ? Cl2A Cl2S 1.771(9) . ? Cl2A C2S 1.771(9) . ? C2S H2S1 0.9900 . ? C2S H2S2 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 Ni4 B7 87.0(2) . . ? C1 Ni4 C10 104.7(2) . . ? B7 Ni4 C10 45.6(2) . . ? C1 Ni4 B6 85.9(2) . . ? B7 Ni4 B6 84.1(2) . . ? C10 Ni4 B6 45.5(2) . . ? C1 Ni4 P1 111.83(15) . . ? B7 Ni4 P1 89.63(17) . . ? C10 Ni4 P1 119.48(15) . . ? B6 Ni4 P1 160.86(18) . . ? C1 Ni4 P2 113.77(17) . . ? B7 Ni4 P2 158.88(19) . . ? C10 Ni4 P2 120.44(16) . . ? B6 Ni4 P2 93.07(18) . . ? P1 Ni4 P2 86.34(6) . . ? C1 Ni4 B3 41.1(2) . . ? B7 Ni4 B3 50.5(2) . . ? C10 Ni4 B3 86.7(2) . . ? B6 Ni4 B3 99.1(2) . . ? P1 Ni4 B3 90.57(17) . . ? P2 Ni4 B3 150.16(19) . . ? C1 Ni4 B2 40.9(2) . . ? B7 Ni4 B2 99.7(2) . . ? C10 Ni4 B2 86.3(2) . . ? B6 Ni4 B2 49.5(2) . . ? P1 Ni4 B2 149.63(17) . . ? P2 Ni4 B2 94.16(18) . . ? B3 Ni4 B2 74.1(2) . . ? B3 C1 B2 124.6(5) . . ? B3 C1 B5 74.1(4) . . ? B2 C1 B5 74.1(4) . . ? B3 C1 Ni4 74.0(3) . . ? B2 C1 Ni4 75.5(3) . . ? B5 C1 Ni4 109.3(4) . . ? B3 C1 H1 122(3) . . ? B2 C1 H1 113(3) . . ? B5 C1 H1 120(3) . . ? Ni4 C1 H1 131(3) . . ? C1 B2 B9 116.0(5) . . ? C1 B2 B6 117.9(5) . . ? B9 B2 B6 57.6(3) . . ? C1 B2 B5 58.4(3) . . ? B9 B2 B5 59.8(3) . . ? B6 B2 B5 98.4(4) . . ? C1 B2 Ni4 63.6(3) . . ? B9 B2 Ni4 108.2(4) . . ? B6 B2 Ni4 62.9(3) . . ? B5 B2 Ni4 95.4(3) . . ? C1 B2 H2 121(2) . . ? B9 B2 H2 111(2) . . ? B6 B2 H2 116(2) . . ? B5 B2 H2 133(2) . . ? Ni4 B2 H2 129(2) . . ? C1 B3 B8 116.5(5) . . ? C1 B3 B7 119.1(5) . . ? B8 B3 B7 57.8(4) . . ? C1 B3 B5 58.7(3) . . ? B8 B3 B5 59.8(3) . . ? B7 B3 B5 99.0(4) . . ? C1 B3 Ni4 64.9(3) . . ? B8 B3 Ni4 108.9(4) . . ? B7 B3 Ni4 63.0(3) . . ? B5 B3 Ni4 96.9(3) . . ? C1 B3 H3 114(3) . . ? B8 B3 H3 113(3) . . ? B7 B3 H3 123(3) . . ? B5 B3 H3 126(3) . . ? Ni4 B3 H3 130(3) . . ? C1 B5 B11 134.9(5) . . ? C1 B5 B9 100.5(4) . . ? B11 B5 B9 56.6(3) . . ? C1 B5 B8 100.8(4) . . ? B11 B5 B8 56.2(3) . . ? B9 B5 B8 102.6(4) . . ? C1 B5 B3 47.2(3) . . ? B11 B5 B3 105.9(4) . . ? B9 B5 B3 118.6(4) . . ? B8 B5 B3 55.2(3) . . ? C1 B5 B2 47.5(3) . . ? B11 B5 B2 106.1(4) . . ? B9 B5 B2 54.7(3) . . ? B8 B5 B2 119.2(4) . . ? B3 B5 B2 85.2(4) . . ? C1 B5 H5 109(3) . . ? B11 B5 H5 116(3) . . ? B9 B5 H5 122(3) . . ? B8 B5 H5 118(3) . . ? B3 B5 H5 118(3) . . ? B2 B5 H5 121(3) . . ? C10 B6 B9 105.0(5) . . ? C10 B6 B12 59.4(3) . . ? B9 B6 B12 59.3(4) . . ? C10 B6 B2 117.4(4) . . ? B9 B6 B2 59.3(3) . . ? B12 B6 B2 113.4(4) . . ? C10 B6 Ni4 66.7(3) . . ? B9 B6 Ni4 113.1(4) . . ? B12 B6 Ni4 118.3(4) . . ? B2 B6 Ni4 67.6(3) . . ? C10 B6 H6 123(3) . . ? B9 B6 H6 120(3) . . ? B12 B6 H6 116(3) . . ? B2 B6 H6 115(3) . . ? Ni4 B6 H6 117(3) . . ? C10 B7 B13 59.9(3) . . ? C10 B7 B8 104.5(4) . . ? B13 B7 B8 58.7(4) . . ? C10 B7 B3 116.4(5) . . ? B13 B7 B3 112.9(4) . . ? B8 B7 B3 59.3(4) . . ? C10 B7 Ni4 67.4(3) . . ? B13 B7 Ni4 119.4(4) . . ? B8 B7 Ni4 112.9(4) . . ? B3 B7 Ni4 66.6(3) . . ? C10 B7 H7 124(3) . . ? B13 B7 H7 112(3) . . ? B8 B7 H7 117(3) . . ? B3 B7 H7 117(3) . . ? Ni4 B7 H7 121(3) . . ? B13 B8 B11 61.1(4) . . ? B13 B8 B7 60.3(4) . . ? B11 B8 B7 107.6(5) . . ? B13 B8 B3 117.4(5) . . ? B11 B8 B3 117.6(5) . . ? B7 B8 B3 62.8(4) . . ? B13 B8 B5 108.6(5) . . ? B11 B8 B5 59.6(4) . . ? B7 B8 B5 105.9(4) . . ? B3 B8 B5 65.0(4) . . ? B13 B8 H8 118(2) . . ? B11 B8 H8 120(3) . . ? B7 B8 H8 123(2) . . ? B3 B8 H8 113(3) . . ? B5 B8 H8 124(2) . . ? B12 B9 B6 60.4(4) . . ? B12 B9 B11 60.5(4) . . ? B6 B9 B11 107.4(5) . . ? B12 B9 B2 117.8(5) . . ? B6 B9 B2 63.2(4) . . ? B11 B9 B2 118.3(4) . . ? B12 B9 B5 107.9(4) . . ? B6 B9 B5 106.0(4) . . ? B11 B9 B5 59.5(4) . . ? B2 B9 B5 65.5(4) . . ? B12 B9 H9 122(3) . . ? B6 B9 H9 120(3) . . ? B11 B9 H9 126(3) . . ? B2 B9 H9 106(3) . . ? B5 B9 H9 124(3) . . ? B7 C10 B6 119.9(5) . . ? B7 C10 B12 115.3(4) . . ? B6 C10 B12 62.6(4) . . ? B7 C10 B13 62.6(4) . . ? B6 C10 B13 115.3(4) . . ? B12 C10 B13 61.6(4) . . ? B7 C10 Ni4 67.0(3) . . ? B6 C10 Ni4 67.7(3) . . ? B12 C10 Ni4 121.8(4) . . ? B13 C10 Ni4 121.3(4) . . ? B7 C10 H10 120(3) . . ? B6 C10 H10 113(3) . . ? B12 C10 H10 112(3) . . ? B13 C10 H10 116(3) . . ? Ni4 C10 H10 114(3) . . ? B8 B11 B9 114.8(5) . . ? B8 B11 B12 108.5(5) . . ? B9 B11 B12 59.2(4) . . ? B8 B11 B13 58.9(4) . . ? B9 B11 B13 108.9(5) . . ? B12 B11 B13 59.4(4) . . ? B8 B11 B5 64.2(4) . . ? B9 B11 B5 63.9(4) . . ? B12 B11 B5 110.3(5) . . ? B13 B11 B5 110.5(4) . . ? B8 B11 H11 120(3) . . ? B9 B11 H11 118(3) . . ? B12 B11 H11 123(3) . . ? B13 B11 H11 124(3) . . ? B5 B11 H11 117(3) . . ? C10 B12 B9 104.6(4) . . ? C10 B12 B13 59.4(3) . . ? B9 B12 B13 110.8(5) . . ? C10 B12 B6 57.9(3) . . ? B9 B12 B6 60.3(4) . . ? B13 B12 B6 109.4(4) . . ? C10 B12 B11 103.3(4) . . ? B9 B12 B11 60.4(4) . . ? B13 B12 B11 60.5(4) . . ? B6 B12 B11 107.3(4) . . ? C10 B12 H12 116(3) . . ? B9 B12 H12 125(3) . . ? B13 B12 H12 122(3) . . ? B6 B12 H12 113(3) . . ? B11 B12 H12 134(3) . . ? C10 B13 B8 104.4(5) . . ? C10 B13 B12 58.9(3) . . ? B8 B13 B12 110.0(5) . . ? C10 B13 B7 57.5(3) . . ? B8 B13 B7 61.0(4) . . ? B12 B13 B7 108.6(5) . . ? C10 B13 B11 102.6(5) . . ? B8 B13 B11 60.0(4) . . ? B12 B13 B11 60.1(4) . . ? B7 B13 B11 107.4(5) . . ? C10 B13 H13 118(3) . . ? B8 B13 H13 127(3) . . ? B12 B13 H13 119(3) . . ? B7 B13 H13 117(3) . . ? B11 B13 H13 131(3) . . ? C121 P1 C111 102.3(2) . . ? C121 P1 C11 104.0(3) . . ? C111 P1 C11 104.5(2) . . ? C121 P1 Ni4 115.30(17) . . ? C111 P1 Ni4 124.73(18) . . ? C11 P1 Ni4 103.87(18) . . ? C116 C111 C112 118.7(5) . . ? C116 C111 P1 120.9(4) . . ? C112 C111 P1 120.4(4) . . ? C113 C112 C111 119.5(5) . . ? C113 C112 H112 120.2 . . ? C111 C112 H112 120.2 . . ? C114 C113 C112 120.7(6) . . ? C114 C113 H113 119.7 . . ? C112 C113 H113 119.7 . . ? C113 C114 C115 120.2(5) . . ? C113 C114 H114 119.9 . . ? C115 C114 H114 119.9 . . ? C116 C115 C114 119.2(6) . . ? C116 C115 H115 120.4 . . ? C114 C115 H115 120.4 . . ? C115 C116 C111 121.7(5) . . ? C115 C116 H116 119.1 . . ? C111 C116 H116 119.1 . . ? C126 C121 C122 118.0(5) . . ? C126 C121 P1 121.6(4) . . ? C122 C121 P1 120.4(4) . . ? C123 C122 C121 120.7(5) . . ? C123 C122 H122 119.6 . . ? C121 C122 H122 119.6 . . ? C122 C123 C124 120.5(5) . . ? C122 C123 H123 119.8 . . ? C124 C123 H123 119.8 . . ? C123 C124 C125 119.7(5) . . ? C123 C124 H124 120.1 . . ? C125 C124 H124 120.2 . . ? C126 C125 C124 119.2(5) . . ? C126 C125 H125 120.4 . . ? C124 C125 H125 120.4 . . ? C125 C126 C121 121.9(5) . . ? C125 C126 H126 119.1 . . ? C121 C126 H126 119.1 . . ? C211 P2 C221 103.8(3) . . ? C211 P2 C12 104.0(3) . . ? C221 P2 C12 101.0(2) . . ? C211 P2 Ni4 115.51(18) . . ? C221 P2 Ni4 122.1(2) . . ? C12 P2 Ni4 108.15(19) . . ? C212 C211 C216 118.4(5) . . ? C212 C211 P2 120.3(4) . . ? C216 C211 P2 121.2(4) . . ? C213 C212 C211 120.5(5) . . ? C213 C212 H212 119.8 . . ? C211 C212 H212 119.8 . . ? C214 C213 C212 120.2(6) . . ? C214 C213 H213 119.9 . . ? C212 C213 H213 119.9 . . ? C213 C214 C215 119.7(6) . . ? C213 C214 H214 120.2 . . ? C215 C214 H214 120.2 . . ? C216 C215 C214 120.7(6) . . ? C216 C215 H215 119.7 . . ? C214 C215 H215 119.7 . . ? C215 C216 C211 120.6(6) . . ? C215 C216 H216 119.7 . . ? C211 C216 H216 119.7 . . ? C222 C221 C226 118.9(5) . . ? C222 C221 P2 118.9(4) . . ? C226 C221 P2 122.0(4) . . ? C223 C222 C221 120.0(6) . . ? C223 C222 H222 120.0 . . ? C221 C222 H222 120.0 . . ? C224 C223 C222 120.1(6) . . ? C224 C223 H223 119.9 . . ? C222 C223 H223 119.9 . . ? C223 C224 C225 120.2(6) . . ? C223 C224 H224 119.9 . . ? C225 C224 H224 119.9 . . ? C226 C225 C224 120.3(6) . . ? C226 C225 H225 119.8 . . ? C224 C225 H225 119.8 . . ? C225 C226 C221 120.4(6) . . ? C225 C226 H226 119.8 . . ? C221 C226 H226 119.8 . . ? C12 C11 P1 106.7(4) . . ? C12 C11 H11A 110.4 . . ? P1 C11 H11A 110.4 . . ? C12 C11 H11B 110.4 . . ? P1 C11 H11B 110.4 . . ? H11A C11 H11B 108.6 . . ? C11 C12 P2 109.7(4) . . ? C11 C12 H12A 109.7 . . ? P2 C12 H12A 109.7 . . ? C11 C12 H12B 109.7 . . ? P2 C12 H12B 109.7 . . ? H12A C12 H12B 108.2 . . ? Cl2 C1S Cl1 116.0(5) . . ? Cl2 C1S H1S1 108.3 . . ? Cl1 C1S H1S1 108.3 . . ? Cl2 C1S H1S2 108.3 . . ? Cl1 C1S H1S2 108.3 . . ? H1S1 C1S H1S2 107.4 . . ? Cl2S Cl2 C2S 0.0(18) . . ? Cl2S Cl2 C1S 71.9(8) . . ? C2S Cl2 C1S 71.9(8) . . ? Cl2S Cl2 Cl2A 15.7(8) . . ? C2S Cl2 Cl2A 15.7(8) . . ? C1S Cl2 Cl2A 64.4(5) . . ? Cl2S Cl2A C2S 0.0(7) . . ? Cl2S Cl2A Cl2 6.2(3) . . ? C2S Cl2A Cl2 6.2(3) . . ? Cl2 C2S Cl2A 158.2(11) . . ? Cl2 C2S H2S1 96.7 . . ? Cl2A C2S H2S1 96.7 . . ? Cl2 C2S H2S2 96.7 . . ? Cl2A C2S H2S2 96.7 . . ? H2S1 C2S H2S2 103.5 . . ? Cl2 Cl2S Cl2A 158.2(11) . . ? 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 B7 Ni4 C1 B3 24.7(3) . . . . ? C10 Ni4 C1 B3 67.0(3) . . . . ? B6 Ni4 C1 B3 108.9(3) . . . . ? P1 Ni4 C1 B3 -63.7(3) . . . . ? P2 Ni4 C1 B3 -159.5(3) . . . . ? B2 Ni4 C1 B3 133.2(5) . . . . ? B7 Ni4 C1 B2 -108.6(4) . . . . ? C10 Ni4 C1 B2 -66.2(4) . . . . ? B6 Ni4 C1 B2 -24.3(4) . . . . ? P1 Ni4 C1 B2 163.1(3) . . . . ? P2 Ni4 C1 B2 67.2(3) . . . . ? B3 Ni4 C1 B2 -133.2(5) . . . . ? B7 Ni4 C1 B5 -41.6(4) . . . . ? C10 Ni4 C1 B5 0.8(4) . . . . ? B6 Ni4 C1 B5 42.7(4) . . . . ? P1 Ni4 C1 B5 -130.0(3) . . . . ? P2 Ni4 C1 B5 134.2(3) . . . . ? B3 Ni4 C1 B5 -66.2(4) . . . . ? B2 Ni4 C1 B5 67.0(4) . . . . ? B3 C1 B2 B9 40.0(8) . . . . ? B5 C1 B2 B9 -17.1(5) . . . . ? Ni4 C1 B2 B9 98.4(5) . . . . ? B3 C1 B2 B6 -25.4(8) . . . . ? B5 C1 B2 B6 -82.5(5) . . . . ? Ni4 C1 B2 B6 33.0(4) . . . . ? B3 C1 B2 B5 57.1(5) . . . . ? Ni4 C1 B2 B5 115.4(3) . . . . ? B3 C1 B2 Ni4 -58.3(5) . . . . ? B5 C1 B2 Ni4 -115.4(3) . . . . ? B7 Ni4 B2 C1 73.8(4) . . . . ? C10 Ni4 B2 C1 117.5(3) . . . . ? B6 Ni4 B2 C1 147.3(5) . . . . ? P1 Ni4 B2 C1 -32.3(5) . . . . ? P2 Ni4 B2 C1 -122.2(3) . . . . ? B3 Ni4 B2 C1 29.9(3) . . . . ? C1 Ni4 B2 B9 -110.6(5) . . . . ? B7 Ni4 B2 B9 -36.8(4) . . . . ? C10 Ni4 B2 B9 6.9(4) . . . . ? B6 Ni4 B2 B9 36.7(4) . . . . ? P1 Ni4 B2 B9 -142.9(3) . . . . ? P2 Ni4 B2 B9 127.2(3) . . . . ? B3 Ni4 B2 B9 -80.7(4) . . . . ? C1 Ni4 B2 B6 -147.3(5) . . . . ? B7 Ni4 B2 B6 -73.5(3) . . . . ? C10 Ni4 B2 B6 -29.8(3) . . . . ? P1 Ni4 B2 B6 -179.7(3) . . . . ? P2 Ni4 B2 B6 90.5(3) . . . . ? B3 Ni4 B2 B6 -117.4(3) . . . . ? C1 Ni4 B2 B5 -50.6(3) . . . . ? B7 Ni4 B2 B5 23.2(3) . . . . ? C10 Ni4 B2 B5 66.9(3) . . . . ? B6 Ni4 B2 B5 96.7(4) . . . . ? P1 Ni4 B2 B5 -83.0(4) . . . . ? P2 Ni4 B2 B5 -172.8(3) . . . . ? B3 Ni4 B2 B5 -20.7(3) . . . . ? B2 C1 B3 B8 -40.6(8) . . . . ? B5 C1 B3 B8 16.5(5) . . . . ? Ni4 C1 B3 B8 -99.6(5) . . . . ? B2 C1 B3 B7 25.6(8) . . . . ? B5 C1 B3 B7 82.7(5) . . . . ? Ni4 C1 B3 B7 -33.4(4) . . . . ? B2 C1 B3 B5 -57.1(5) . . . . ? Ni4 C1 B3 B5 -116.1(3) . . . . ? B2 C1 B3 Ni4 59.0(5) . . . . ? B5 C1 B3 Ni4 116.1(3) . . . . ? B7 Ni4 B3 C1 -147.3(4) . . . . ? C10 Ni4 B3 C1 -116.8(3) . . . . ? B6 Ni4 B3 C1 -72.9(3) . . . . ? P1 Ni4 B3 C1 123.7(3) . . . . ? P2 Ni4 B3 C1 40.0(5) . . . . ? B2 Ni4 B3 C1 -29.8(3) . . . . ? C1 Ni4 B3 B8 111.1(5) . . . . ? B7 Ni4 B3 B8 -36.2(4) . . . . ? C10 Ni4 B3 B8 -5.8(4) . . . . ? B6 Ni4 B3 B8 38.2(4) . . . . ? P1 Ni4 B3 B8 -125.3(4) . . . . ? P2 Ni4 B3 B8 151.1(3) . . . . ? B2 Ni4 B3 B8 81.3(4) . . . . ? C1 Ni4 B3 B7 147.3(4) . . . . ? C10 Ni4 B3 B7 30.5(3) . . . . ? B6 Ni4 B3 B7 74.4(3) . . . . ? P1 Ni4 B3 B7 -89.0(2) . . . . ? P2 Ni4 B3 B7 -172.7(3) . . . . ? B2 Ni4 B3 B7 117.5(3) . . . . ? C1 Ni4 B3 B5 50.6(3) . . . . ? B7 Ni4 B3 B5 -96.7(4) . . . . ? C10 Ni4 B3 B5 -66.2(3) . . . . ? B6 Ni4 B3 B5 -22.3(4) . . . . ? P1 Ni4 B3 B5 174.3(3) . . . . ? P2 Ni4 B3 B5 90.7(4) . . . . ? B2 Ni4 B3 B5 20.9(3) . . . . ? B3 C1 B5 B11 -66.7(7) . . . . ? B2 C1 B5 B11 67.4(7) . . . . ? Ni4 C1 B5 B11 -0.5(8) . . . . ? B3 C1 B5 B9 -119.4(5) . . . . ? B2 C1 B5 B9 14.7(4) . . . . ? Ni4 C1 B5 B9 -53.2(4) . . . . ? B3 C1 B5 B8 -14.2(4) . . . . ? B2 C1 B5 B8 119.8(5) . . . . ? Ni4 C1 B5 B8 51.9(4) . . . . ? B2 C1 B5 B3 134.1(5) . . . . ? Ni4 C1 B5 B3 66.2(4) . . . . ? B3 C1 B5 B2 -134.1(5) . . . . ? Ni4 C1 B5 B2 -67.9(4) . . . . ? B8 B3 B5 C1 -162.9(5) . . . . ? B7 B3 B5 C1 -118.6(5) . . . . ? Ni4 B3 B5 C1 -55.0(3) . . . . ? C1 B3 B5 B11 137.4(5) . . . . ? B8 B3 B5 B11 -25.4(4) . . . . ? B7 B3 B5 B11 18.8(5) . . . . ? Ni4 B3 B5 B11 82.4(4) . . . . ? C1 B3 B5 B9 77.2(5) . . . . ? B8 B3 B5 B9 -85.7(5) . . . . ? B7 B3 B5 B9 -41.4(6) . . . . ? Ni4 B3 B5 B9 22.2(5) . . . . ? C1 B3 B5 B8 162.9(5) . . . . ? B7 B3 B5 B8 44.2(4) . . . . ? Ni4 B3 B5 B8 107.9(4) . . . . ? C1 B3 B5 B2 32.1(4) . . . . ? B8 B3 B5 B2 -130.8(4) . . . . ? B7 B3 B5 B2 -86.6(4) . . . . ? Ni4 B3 B5 B2 -22.9(3) . . . . ? B9 B2 B5 C1 162.2(5) . . . . ? B6 B2 B5 C1 117.7(5) . . . . ? Ni4 B2 B5 C1 54.3(3) . . . . ? C1 B2 B5 B11 -137.2(5) . . . . ? B9 B2 B5 B11 25.1(4) . . . . ? B6 B2 B5 B11 -19.5(5) . . . . ? Ni4 B2 B5 B11 -82.8(4) . . . . ? C1 B2 B5 B9 -162.2(5) . . . . ? B6 B2 B5 B9 -44.5(4) . . . . ? Ni4 B2 B5 B9 -107.9(4) . . . . ? C1 B2 B5 B8 -77.3(5) . . . . ? B9 B2 B5 B8 84.9(5) . . . . ? B6 B2 B5 B8 40.4(5) . . . . ? Ni4 B2 B5 B8 -23.0(5) . . . . ? C1 B2 B5 B3 -31.9(4) . . . . ? B9 B2 B5 B3 130.3(4) . . . . ? B6 B2 B5 B3 85.8(4) . . . . ? Ni4 B2 B5 B3 22.4(3) . . . . ? C1 B2 B6 C10 12.8(7) . . . . ? B9 B2 B6 C10 -91.7(5) . . . . ? B5 B2 B6 C10 -45.8(5) . . . . ? Ni4 B2 B6 C10 46.0(4) . . . . ? C1 B2 B6 B9 104.5(6) . . . . ? B5 B2 B6 B9 45.9(4) . . . . ? Ni4 B2 B6 B9 137.7(4) . . . . ? C1 B2 B6 B12 79.2(6) . . . . ? B9 B2 B6 B12 -25.3(4) . . . . ? B5 B2 B6 B12 20.6(5) . . . . ? Ni4 B2 B6 B12 112.4(4) . . . . ? C1 B2 B6 Ni4 -33.2(4) . . . . ? B9 B2 B6 Ni4 -137.7(4) . . . . ? B5 B2 B6 Ni4 -91.8(3) . . . . ? C1 Ni4 B6 C10 -115.2(3) . . . . ? B7 Ni4 B6 C10 -27.8(3) . . . . ? P1 Ni4 B6 C10 43.5(7) . . . . ? P2 Ni4 B6 C10 131.2(3) . . . . ? B3 Ni4 B6 C10 -76.1(3) . . . . ? B2 Ni4 B6 C10 -136.0(4) . . . . ? C1 Ni4 B6 B9 -18.2(4) . . . . ? B7 Ni4 B6 B9 69.2(4) . . . . ? C10 Ni4 B6 B9 97.0(5) . . . . ? P1 Ni4 B6 B9 140.5(4) . . . . ? P2 Ni4 B6 B9 -131.8(4) . . . . ? B3 Ni4 B6 B9 20.9(5) . . . . ? B2 Ni4 B6 B9 -39.0(4) . . . . ? C1 Ni4 B6 B12 -84.6(4) . . . . ? B7 Ni4 B6 B12 2.8(4) . . . . ? C10 Ni4 B6 B12 30.6(4) . . . . ? P1 Ni4 B6 B12 74.1(7) . . . . ? P2 Ni4 B6 B12 161.8(4) . . . . ? B3 Ni4 B6 B12 -45.5(5) . . . . ? B2 Ni4 B6 B12 -105.3(5) . . . . ? C1 Ni4 B6 B2 20.8(3) . . . . ? B7 Ni4 B6 B2 108.1(3) . . . . ? C10 Ni4 B6 B2 136.0(4) . . . . ? P1 Ni4 B6 B2 179.5(5) . . . . ? P2 Ni4 B6 B2 -92.9(3) . . . . ? B3 Ni4 B6 B2 59.8(3) . . . . ? C1 B3 B7 C10 -12.9(7) . . . . ? B8 B3 B7 C10 91.7(5) . . . . ? B5 B3 B7 C10 46.2(6) . . . . ? Ni4 B3 B7 C10 -47.0(4) . . . . ? C1 B3 B7 B13 -79.4(6) . . . . ? B8 B3 B7 B13 25.2(5) . . . . ? B5 B3 B7 B13 -20.3(6) . . . . ? Ni4 B3 B7 B13 -113.5(5) . . . . ? C1 B3 B7 B8 -104.6(6) . . . . ? B5 B3 B7 B8 -45.5(4) . . . . ? Ni4 B3 B7 B8 -138.6(4) . . . . ? C1 B3 B7 Ni4 34.0(4) . . . . ? B8 B3 B7 Ni4 138.6(4) . . . . ? B5 B3 B7 Ni4 93.2(3) . . . . ? C1 Ni4 B7 C10 114.0(3) . . . . ? B6 Ni4 B7 C10 27.8(3) . . . . ? P1 Ni4 B7 C10 -134.1(3) . . . . ? P2 Ni4 B7 C10 -55.3(6) . . . . ? B3 Ni4 B7 C10 134.9(4) . . . . ? B2 Ni4 B7 C10 75.0(3) . . . . ? C1 Ni4 B7 B13 83.1(5) . . . . ? C10 Ni4 B7 B13 -30.9(4) . . . . ? B6 Ni4 B7 B13 -3.1(5) . . . . ? P1 Ni4 B7 B13 -165.0(4) . . . . ? P2 Ni4 B7 B13 -86.2(6) . . . . ? B3 Ni4 B7 B13 104.0(5) . . . . ? B2 Ni4 B7 B13 44.1(5) . . . . ? C1 Ni4 B7 B8 17.3(4) . . . . ? C10 Ni4 B7 B8 -96.8(5) . . . . ? B6 Ni4 B7 B8 -68.9(4) . . . . ? P1 Ni4 B7 B8 129.2(4) . . . . ? P2 Ni4 B7 B8 -152.0(3) . . . . ? B3 Ni4 B7 B8 38.1(4) . . . . ? B2 Ni4 B7 B8 -21.8(4) . . . . ? C1 Ni4 B7 B3 -20.8(3) . . . . ? C10 Ni4 B7 B3 -134.9(4) . . . . ? B6 Ni4 B7 B3 -107.1(3) . . . . ? P1 Ni4 B7 B3 91.0(2) . . . . ? P2 Ni4 B7 B3 169.9(4) . . . . ? B2 Ni4 B7 B3 -59.9(3) . . . . ? C10 B7 B8 B13 40.3(4) . . . . ? B3 B7 B8 B13 152.7(5) . . . . ? Ni4 B7 B8 B13 111.5(4) . . . . ? C10 B7 B8 B11 0.2(6) . . . . ? B13 B7 B8 B11 -40.1(5) . . . . ? B3 B7 B8 B11 112.6(5) . . . . ? Ni4 B7 B8 B11 71.5(5) . . . . ? C10 B7 B8 B3 -112.4(5) . . . . ? B13 B7 B8 B3 -152.7(5) . . . . ? Ni4 B7 B8 B3 -41.2(4) . . . . ? C10 B7 B8 B5 -62.3(5) . . . . ? B13 B7 B8 B5 -102.6(5) . . . . ? B3 B7 B8 B5 50.1(4) . . . . ? Ni4 B7 B8 B5 8.9(5) . . . . ? C1 B3 B8 B13 82.5(7) . . . . ? B7 B3 B8 B13 -26.6(5) . . . . ? B5 B3 B8 B13 98.8(5) . . . . ? Ni4 B3 B8 B13 11.8(6) . . . . ? C1 B3 B8 B11 12.6(8) . . . . ? B7 B3 B8 B11 -96.5(5) . . . . ? B5 B3 B8 B11 28.9(5) . . . . ? Ni4 B3 B8 B11 -58.1(6) . . . . ? C1 B3 B8 B7 109.2(6) . . . . ? B5 B3 B8 B7 125.5(4) . . . . ? Ni4 B3 B8 B7 38.5(4) . . . . ? C1 B3 B8 B5 -16.3(5) . . . . ? B7 B3 B8 B5 -125.5(4) . . . . ? Ni4 B3 B8 B5 -87.0(4) . . . . ? C1 B5 B8 B13 -99.6(5) . . . . ? B11 B5 B8 B13 37.9(4) . . . . ? B9 B5 B8 B13 3.9(5) . . . . ? B3 B5 B8 B13 -112.3(5) . . . . ? B2 B5 B8 B13 -52.5(6) . . . . ? C1 B5 B8 B11 -137.5(5) . . . . ? B9 B5 B8 B11 -34.0(4) . . . . ? B3 B5 B8 B11 -150.2(5) . . . . ? B2 B5 B8 B11 -90.4(5) . . . . ? C1 B5 B8 B7 -36.2(5) . . . . ? B11 B5 B8 B7 101.3(5) . . . . ? B9 B5 B8 B7 67.3(5) . . . . ? B3 B5 B8 B7 -48.9(4) . . . . ? B2 B5 B8 B7 10.9(6) . . . . ? C1 B5 B8 B3 12.7(4) . . . . ? B11 B5 B8 B3 150.2(5) . . . . ? B9 B5 B8 B3 116.2(4) . . . . ? B2 B5 B8 B3 59.8(5) . . . . ? C10 B6 B9 B12 -39.6(4) . . . . ? B2 B6 B9 B12 -152.8(5) . . . . ? Ni4 B6 B9 B12 -110.3(4) . . . . ? C10 B6 B9 B11 -0.2(5) . . . . ? B12 B6 B9 B11 39.4(4) . . . . ? B2 B6 B9 B11 -113.4(5) . . . . ? Ni4 B6 B9 B11 -70.9(5) . . . . ? C10 B6 B9 B2 113.3(4) . . . . ? B12 B6 B9 B2 152.8(5) . . . . ? Ni4 B6 B9 B2 42.5(4) . . . . ? C10 B6 B9 B5 62.2(5) . . . . ? B12 B6 B9 B5 101.8(5) . . . . ? B2 B6 B9 B5 -51.0(4) . . . . ? Ni4 B6 B9 B5 -8.5(6) . . . . ? C1 B2 B9 B12 -81.3(7) . . . . ? B6 B2 B9 B12 26.7(5) . . . . ? B5 B2 B9 B12 -98.1(5) . . . . ? Ni4 B2 B9 B12 -12.4(6) . . . . ? C1 B2 B9 B6 -107.9(6) . . . . ? B5 B2 B9 B6 -124.8(4) . . . . ? Ni4 B2 B9 B6 -39.1(3) . . . . ? C1 B2 B9 B11 -11.7(8) . . . . ? B6 B2 B9 B11 96.2(6) . . . . ? B5 B2 B9 B11 -28.5(5) . . . . ? Ni4 B2 B9 B11 57.1(6) . . . . ? C1 B2 B9 B5 16.8(5) . . . . ? B6 B2 B9 B5 124.8(4) . . . . ? Ni4 B2 B9 B5 85.7(4) . . . . ? C1 B5 B9 B12 99.9(5) . . . . ? B11 B5 B9 B12 -37.7(4) . . . . ? B8 B5 B9 B12 -3.9(5) . . . . ? B3 B5 B9 B12 53.2(6) . . . . ? B2 B5 B9 B12 113.1(5) . . . . ? C1 B5 B9 B6 36.5(5) . . . . ? B11 B5 B9 B6 -101.1(5) . . . . ? B8 B5 B9 B6 -67.3(5) . . . . ? B3 B5 B9 B6 -10.2(6) . . . . ? B2 B5 B9 B6 49.7(4) . . . . ? C1 B5 B9 B11 137.6(5) . . . . ? B8 B5 B9 B11 33.8(4) . . . . ? B3 B5 B9 B11 90.9(5) . . . . ? B2 B5 B9 B11 150.8(5) . . . . ? C1 B5 B9 B2 -13.2(4) . . . . ? B11 B5 B9 B2 -150.8(5) . . . . ? B8 B5 B9 B2 -117.0(4) . . . . ? B3 B5 B9 B2 -59.9(5) . . . . ? B13 B7 C10 B6 104.9(5) . . . . ? B8 B7 C10 B6 65.2(6) . . . . ? B3 B7 C10 B6 2.6(7) . . . . ? Ni4 B7 C10 B6 -44.0(4) . . . . ? B13 B7 C10 B12 33.2(5) . . . . ? B8 B7 C10 B12 -6.5(6) . . . . ? B3 B7 C10 B12 -69.1(6) . . . . ? Ni4 B7 C10 B12 -115.7(4) . . . . ? B8 B7 C10 B13 -39.7(4) . . . . ? B3 B7 C10 B13 -102.3(5) . . . . ? Ni4 B7 C10 B13 -148.9(4) . . . . ? B13 B7 C10 Ni4 148.9(4) . . . . ? B8 B7 C10 Ni4 109.2(4) . . . . ? B3 B7 C10 Ni4 46.6(4) . . . . ? B9 B6 C10 B7 -65.4(6) . . . . ? B12 B6 C10 B7 -104.9(5) . . . . ? B2 B6 C10 B7 -2.6(7) . . . . ? Ni4 B6 C10 B7 43.7(4) . . . . ? B9 B6 C10 B12 39.5(4) . . . . ? B2 B6 C10 B12 102.3(5) . . . . ? Ni4 B6 C10 B12 148.6(4) . . . . ? B9 B6 C10 B13 6.3(6) . . . . ? B12 B6 C10 B13 -33.2(4) . . . . ? B2 B6 C10 B13 69.0(6) . . . . ? Ni4 B6 C10 B13 115.4(4) . . . . ? B9 B6 C10 Ni4 -109.1(4) . . . . ? B12 B6 C10 Ni4 -148.6(4) . . . . ? B2 B6 C10 Ni4 -46.3(4) . . . . ? C1 Ni4 C10 B7 -70.5(3) . . . . ? B6 Ni4 C10 B7 -139.4(4) . . . . ? P1 Ni4 C10 B7 55.6(3) . . . . ? P2 Ni4 C10 B7 159.9(3) . . . . ? B3 Ni4 C10 B7 -33.2(3) . . . . ? B2 Ni4 C10 B7 -107.4(3) . . . . ? C1 Ni4 C10 B6 68.9(3) . . . . ? B7 Ni4 C10 B6 139.4(4) . . . . ? P1 Ni4 C10 B6 -165.0(3) . . . . ? P2 Ni4 C10 B6 -60.7(3) . . . . ? B3 Ni4 C10 B6 106.2(3) . . . . ? B2 Ni4 C10 B6 32.0(3) . . . . ? C1 Ni4 C10 B12 35.9(5) . . . . ? B7 Ni4 C10 B12 106.4(5) . . . . ? B6 Ni4 C10 B12 -33.0(4) . . . . ? P1 Ni4 C10 B12 162.0(4) . . . . ? P2 Ni4 C10 B12 -93.7(4) . . . . ? B3 Ni4 C10 B12 73.2(4) . . . . ? B2 Ni4 C10 B12 -1.0(4) . . . . ? C1 Ni4 C10 B13 -38.0(4) . . . . ? B7 Ni4 C10 B13 32.5(4) . . . . ? B6 Ni4 C10 B13 -106.9(5) . . . . ? P1 Ni4 C10 B13 88.1(4) . . . . ? P2 Ni4 C10 B13 -167.6(3) . . . . ? B3 Ni4 C10 B13 -0.7(4) . . . . ? B2 Ni4 C10 B13 -74.9(4) . . . . ? B13 B8 B11 B9 -97.9(5) . . . . ? B7 B8 B11 B9 -58.2(6) . . . . ? B3 B8 B11 B9 9.8(7) . . . . ? B5 B8 B11 B9 40.3(5) . . . . ? B13 B8 B11 B12 -34.1(5) . . . . ? B7 B8 B11 B12 5.7(6) . . . . ? B3 B8 B11 B12 73.6(6) . . . . ? B5 B8 B11 B12 104.2(5) . . . . ? B7 B8 B11 B13 39.7(4) . . . . ? B3 B8 B11 B13 107.7(6) . . . . ? B5 B8 B11 B13 138.2(5) . . . . ? B13 B8 B11 B5 -138.2(5) . . . . ? B7 B8 B11 B5 -98.5(5) . . . . ? B3 B8 B11 B5 -30.6(5) . . . . ? B12 B9 B11 B8 97.6(5) . . . . ? B6 B9 B11 B8 58.2(6) . . . . ? B2 B9 B11 B8 -10.2(7) . . . . ? B5 B9 B11 B8 -40.4(5) . . . . ? B6 B9 B11 B12 -39.4(4) . . . . ? B2 B9 B11 B12 -107.7(5) . . . . ? B5 B9 B11 B12 -138.0(4) . . . . ? B12 B9 B11 B13 33.9(4) . . . . ? B6 B9 B11 B13 -5.5(6) . . . . ? B2 B9 B11 B13 -73.9(6) . . . . ? B5 B9 B11 B13 -104.1(5) . . . . ? B12 B9 B11 B5 138.0(4) . . . . ? B6 B9 B11 B5 98.6(4) . . . . ? B2 B9 B11 B5 30.3(5) . . . . ? C1 B5 B11 B8 69.6(7) . . . . ? B9 B5 B11 B8 139.2(5) . . . . ? B3 B5 B11 B8 25.1(4) . . . . ? B2 B5 B11 B8 114.7(4) . . . . ? C1 B5 B11 B9 -69.5(7) . . . . ? B8 B5 B11 B9 -139.2(5) . . . . ? B3 B5 B11 B9 -114.0(5) . . . . ? B2 B5 B11 B9 -24.5(4) . . . . ? C1 B5 B11 B12 -31.7(8) . . . . ? B9 B5 B11 B12 37.8(4) . . . . ? B8 B5 B11 B12 -101.4(5) . . . . ? B3 B5 B11 B12 -76.2(5) . . . . ? B2 B5 B11 B12 13.3(6) . . . . ? C1 B5 B11 B13 32.1(8) . . . . ? B9 B5 B11 B13 101.7(5) . . . . ? B8 B5 B11 B13 -37.5(4) . . . . ? B3 B5 B11 B13 -12.4(6) . . . . ? B2 B5 B11 B13 77.2(5) . . . . ? B7 C10 B12 B9 72.2(6) . . . . ? B6 C10 B12 B9 -39.9(4) . . . . ? B13 C10 B12 B9 105.8(5) . . . . ? Ni4 C10 B12 B9 -5.4(6) . . . . ? B7 C10 B12 B13 -33.6(5) . . . . ? B6 C10 B12 B13 -145.7(5) . . . . ? Ni4 C10 B12 B13 -111.1(5) . . . . ? B7 C10 B12 B6 112.1(5) . . . . ? B13 C10 B12 B6 145.7(5) . . . . ? Ni4 C10 B12 B6 34.6(4) . . . . ? B7 C10 B12 B11 9.8(6) . . . . ? B6 C10 B12 B11 -102.3(5) . . . . ? B13 C10 B12 B11 43.4(4) . . . . ? Ni4 C10 B12 B11 -67.7(5) . . . . ? B6 B9 B12 C10 38.7(4) . . . . ? B11 B9 B12 C10 -97.1(5) . . . . ? B2 B9 B12 C10 11.3(6) . . . . ? B5 B9 B12 C10 -59.8(5) . . . . ? B6 B9 B12 B13 101.2(5) . . . . ? B11 B9 B12 B13 -34.7(4) . . . . ? B2 B9 B12 B13 73.7(6) . . . . ? B5 B9 B12 B13 2.6(6) . . . . ? B11 B9 B12 B6 -135.9(4) . . . . ? B2 B9 B12 B6 -27.4(5) . . . . ? B5 B9 B12 B6 -98.6(4) . . . . ? B6 B9 B12 B11 135.9(4) . . . . ? B2 B9 B12 B11 108.5(5) . . . . ? B5 B9 B12 B11 37.3(4) . . . . ? B9 B6 B12 C10 -134.4(5) . . . . ? B2 B6 B12 C10 -109.1(5) . . . . ? Ni4 B6 B12 C10 -32.9(4) . . . . ? C10 B6 B12 B9 134.4(5) . . . . ? B2 B6 B12 B9 25.3(4) . . . . ? Ni4 B6 B12 B9 101.4(4) . . . . ? C10 B6 B12 B13 31.0(4) . . . . ? B9 B6 B12 B13 -103.4(5) . . . . ? B2 B6 B12 B13 -78.1(5) . . . . ? Ni4 B6 B12 B13 -2.0(6) . . . . ? C10 B6 B12 B11 95.1(5) . . . . ? B9 B6 B12 B11 -39.3(4) . . . . ? B2 B6 B12 B11 -14.0(6) . . . . ? Ni4 B6 B12 B11 62.1(5) . . . . ? B8 B11 B12 C10 -9.0(6) . . . . ? B9 B11 B12 C10 99.4(5) . . . . ? B13 B11 B12 C10 -42.8(4) . . . . ? B5 B11 B12 C10 59.6(5) . . . . ? B8 B11 B12 B9 -108.4(5) . . . . ? B13 B11 B12 B9 -142.3(5) . . . . ? B5 B11 B12 B9 -39.9(4) . . . . ? B8 B11 B12 B13 33.8(4) . . . . ? B9 B11 B12 B13 142.3(5) . . . . ? B5 B11 B12 B13 102.4(5) . . . . ? B8 B11 B12 B6 -69.1(6) . . . . ? B9 B11 B12 B6 39.3(4) . . . . ? B13 B11 B12 B6 -103.0(5) . . . . ? B5 B11 B12 B6 -0.6(6) . . . . ? B7 C10 B13 B8 40.8(4) . . . . ? B6 C10 B13 B8 -71.3(5) . . . . ? B12 C10 B13 B8 -104.9(5) . . . . ? Ni4 C10 B13 B8 7.0(6) . . . . ? B7 C10 B13 B12 145.8(5) . . . . ? B6 C10 B13 B12 33.6(4) . . . . ? Ni4 C10 B13 B12 111.9(4) . . . . ? B6 C10 B13 B7 -112.1(5) . . . . ? B12 C10 B13 B7 -145.8(5) . . . . ? Ni4 C10 B13 B7 -33.9(4) . . . . ? B7 C10 B13 B11 102.7(5) . . . . ? B6 C10 B13 B11 -9.4(6) . . . . ? B12 C10 B13 B11 -43.0(4) . . . . ? Ni4 C10 B13 B11 68.9(5) . . . . ? B11 B8 B13 C10 96.4(5) . . . . ? B7 B8 B13 C10 -39.0(4) . . . . ? B3 B8 B13 C10 -11.7(6) . . . . ? B5 B8 B13 C10 59.1(5) . . . . ? B11 B8 B13 B12 34.7(4) . . . . ? B7 B8 B13 B12 -100.8(5) . . . . ? B3 B8 B13 B12 -73.4(6) . . . . ? B5 B8 B13 B12 -2.6(6) . . . . ? B11 B8 B13 B7 135.5(5) . . . . ? B3 B8 B13 B7 27.4(5) . . . . ? B5 B8 B13 B7 98.2(5) . . . . ? B7 B8 B13 B11 -135.5(5) . . . . ? B3 B8 B13 B11 -108.1(6) . . . . ? B5 B8 B13 B11 -37.3(4) . . . . ? B9 B12 B13 C10 -95.1(5) . . . . ? B6 B12 B13 C10 -30.4(4) . . . . ? B11 B12 B13 C10 -129.8(5) . . . . ? C10 B12 B13 B8 95.1(5) . . . . ? B9 B12 B13 B8 0.0(6) . . . . ? B6 B12 B13 B8 64.7(6) . . . . ? B11 B12 B13 B8 -34.6(4) . . . . ? C10 B12 B13 B7 30.0(4) . . . . ? B9 B12 B13 B7 -65.1(6) . . . . ? B6 B12 B13 B7 -0.4(6) . . . . ? B11 B12 B13 B7 -99.7(5) . . . . ? C10 B12 B13 B11 129.8(5) . . . . ? B9 B12 B13 B11 34.7(4) . . . . ? B6 B12 B13 B11 99.4(5) . . . . ? B8 B7 B13 C10 133.6(5) . . . . ? B3 B7 B13 C10 108.3(5) . . . . ? Ni4 B7 B13 C10 33.2(4) . . . . ? C10 B7 B13 B8 -133.6(5) . . . . ? B3 B7 B13 B8 -25.3(5) . . . . ? Ni4 B7 B13 B8 -100.4(5) . . . . ? C10 B7 B13 B12 -30.6(4) . . . . ? B8 B7 B13 B12 103.1(5) . . . . ? B3 B7 B13 B12 77.7(6) . . . . ? Ni4 B7 B13 B12 2.7(6) . . . . ? C10 B7 B13 B11 -94.1(5) . . . . ? B8 B7 B13 B11 39.5(4) . . . . ? B3 B7 B13 B11 14.2(6) . . . . ? Ni4 B7 B13 B11 -60.8(6) . . . . ? B8 B11 B13 C10 -99.5(5) . . . . ? B9 B11 B13 C10 8.7(5) . . . . ? B12 B11 B13 C10 42.4(4) . . . . ? B5 B11 B13 C10 -59.7(5) . . . . ? B9 B11 B13 B8 108.2(5) . . . . ? B12 B11 B13 B8 141.9(5) . . . . ? B5 B11 B13 B8 39.8(5) . . . . ? B8 B11 B13 B12 -141.9(5) . . . . ? B9 B11 B13 B12 -33.8(4) . . . . ? B5 B11 B13 B12 -102.1(5) . . . . ? B8 B11 B13 B7 -40.0(4) . . . . ? B9 B11 B13 B7 68.2(6) . . . . ? B12 B11 B13 B7 101.9(5) . . . . ? B5 B11 B13 B7 -0.2(6) . . . . ? C1 Ni4 P1 C121 166.4(3) . . . . ? B7 Ni4 P1 C121 79.8(3) . . . . ? C10 Ni4 P1 C121 43.7(3) . . . . ? B6 Ni4 P1 C121 9.4(6) . . . . ? P2 Ni4 P1 C121 -79.4(2) . . . . ? B3 Ni4 P1 C121 130.3(3) . . . . ? B2 Ni4 P1 C121 -171.4(4) . . . . ? C1 Ni4 P1 C111 38.5(3) . . . . ? B7 Ni4 P1 C111 -48.1(3) . . . . ? C10 Ni4 P1 C111 -84.2(3) . . . . ? B6 Ni4 P1 C111 -118.5(6) . . . . ? P2 Ni4 P1 C111 152.7(2) . . . . ? B3 Ni4 P1 C111 2.4(3) . . . . ? B2 Ni4 P1 C111 60.7(4) . . . . ? C1 Ni4 P1 C11 -80.6(3) . . . . ? B7 Ni4 P1 C11 -167.1(3) . . . . ? C10 Ni4 P1 C11 156.8(2) . . . . ? B6 Ni4 P1 C11 122.4(6) . . . . ? P2 Ni4 P1 C11 33.61(19) . . . . ? B3 Ni4 P1 C11 -116.7(3) . . . . ? B2 Ni4 P1 C11 -58.4(4) . . . . ? C121 P1 C111 C116 -42.4(5) . . . . ? C11 P1 C111 C116 -150.6(4) . . . . ? Ni4 P1 C111 C116 90.7(5) . . . . ? C121 P1 C111 C112 136.1(4) . . . . ? C11 P1 C111 C112 27.9(5) . . . . ? Ni4 P1 C111 C112 -90.8(4) . . . . ? C116 C111 C112 C113 -0.2(8) . . . . ? P1 C111 C112 C113 -178.7(4) . . . . ? C111 C112 C113 C114 -0.9(8) . . . . ? C112 C113 C114 C115 1.3(9) . . . . ? C113 C114 C115 C116 -0.6(9) . . . . ? C114 C115 C116 C111 -0.5(9) . . . . ? C112 C111 C116 C115 0.9(8) . . . . ? P1 C111 C116 C115 179.4(4) . . . . ? C111 P1 C121 C126 126.7(5) . . . . ? C11 P1 C121 C126 -124.7(5) . . . . ? Ni4 P1 C121 C126 -11.7(5) . . . . ? C111 P1 C121 C122 -53.9(5) . . . . ? C11 P1 C121 C122 54.6(5) . . . . ? Ni4 P1 C121 C122 167.6(4) . . . . ? C126 C121 C122 C123 2.4(9) . . . . ? P1 C121 C122 C123 -177.0(5) . . . . ? C121 C122 C123 C124 -1.7(9) . . . . ? C122 C123 C124 C125 0.5(9) . . . . ? C123 C124 C125 C126 0.1(9) . . . . ? C124 C125 C126 C121 0.6(9) . . . . ? C122 C121 C126 C125 -1.8(9) . . . . ? P1 C121 C126 C125 177.5(5) . . . . ? C1 Ni4 P2 C211 -14.9(2) . . . . ? B7 Ni4 P2 C211 153.4(5) . . . . ? C10 Ni4 P2 C211 110.5(2) . . . . ? B6 Ni4 P2 C211 72.0(3) . . . . ? P1 Ni4 P2 C211 -127.20(19) . . . . ? B3 Ni4 P2 C211 -42.5(4) . . . . ? B2 Ni4 P2 C211 22.4(2) . . . . ? C1 Ni4 P2 C221 -142.7(3) . . . . ? B7 Ni4 P2 C221 25.6(5) . . . . ? C10 Ni4 P2 C221 -17.3(3) . . . . ? B6 Ni4 P2 C221 -55.8(3) . . . . ? P1 Ni4 P2 C221 105.0(2) . . . . ? B3 Ni4 P2 C221 -170.2(4) . . . . ? B2 Ni4 P2 C221 -105.4(3) . . . . ? C1 Ni4 P2 C12 101.0(3) . . . . ? B7 Ni4 P2 C12 -90.6(5) . . . . ? C10 Ni4 P2 C12 -133.5(3) . . . . ? B6 Ni4 P2 C12 -172.1(3) . . . . ? P1 Ni4 P2 C12 -11.2(2) . . . . ? B3 Ni4 P2 C12 73.5(4) . . . . ? B2 Ni4 P2 C12 138.3(3) . . . . ? C221 P2 C211 C212 -148.7(4) . . . . ? C12 P2 C211 C212 -43.5(5) . . . . ? Ni4 P2 C211 C212 74.8(5) . . . . ? C221 P2 C211 C216 35.3(5) . . . . ? C12 P2 C211 C216 140.5(5) . . . . ? Ni4 P2 C211 C216 -101.2(5) . . . . ? C216 C211 C212 C213 -0.7(8) . . . . ? P2 C211 C212 C213 -176.8(4) . . . . ? C211 C212 C213 C214 0.0(9) . . . . ? C212 C213 C214 C215 0.2(9) . . . . ? C213 C214 C215 C216 0.4(9) . . . . ? C214 C215 C216 C211 -1.1(9) . . . . ? C212 C211 C216 C215 1.3(9) . . . . ? P2 C211 C216 C215 177.4(5) . . . . ? C211 P2 C221 C222 47.2(5) . . . . ? C12 P2 C221 C222 -60.3(5) . . . . ? Ni4 P2 C221 C222 180.0(3) . . . . ? C211 P2 C221 C226 -138.6(4) . . . . ? C12 P2 C221 C226 113.9(5) . . . . ? Ni4 P2 C221 C226 -5.8(5) . . . . ? C226 C221 C222 C223 -2.3(8) . . . . ? P2 C221 C222 C223 172.1(4) . . . . ? C221 C222 C223 C224 0.6(8) . . . . ? C222 C223 C224 C225 1.6(8) . . . . ? C223 C224 C225 C226 -2.1(8) . . . . ? C224 C225 C226 C221 0.4(8) . . . . ? C222 C221 C226 C225 1.8(8) . . . . ? P2 C221 C226 C225 -172.4(4) . . . . ? C121 P1 C11 C12 67.0(4) . . . . ? C111 P1 C11 C12 173.9(4) . . . . ? Ni4 P1 C11 C12 -54.0(4) . . . . ? P1 C11 C12 P2 46.0(4) . . . . ? C211 P2 C12 C11 104.3(4) . . . . ? C221 P2 C12 C11 -148.3(4) . . . . ? Ni4 P2 C12 C11 -19.0(4) . . . . ? Cl1 C1S Cl2 Cl2S -102.5(10) . . . . ? Cl1 C1S Cl2 C2S -102.5(10) . . . . ? Cl1 C1S Cl2 Cl2A -87.6(7) . . . . ? C2S Cl2 Cl2A Cl2S 0.000(1) . . . . ? C1S Cl2 Cl2A Cl2S -116(3) . . . . ? Cl2S Cl2 Cl2A C2S 0.000(1) . . . . ? C1S Cl2 Cl2A C2S -116(3) . . . . ? Cl2S Cl2 C2S Cl2A 0(100) . . . . ? C1S Cl2 C2S Cl2A 59(3) . . . . ? Cl2S Cl2A C2S Cl2 0(100) . . . . ? C2S Cl2 Cl2S Cl2A 0(100) . . . . ? C1S Cl2 Cl2S Cl2A 59(3) . . . . ? C2S Cl2A Cl2S Cl2 0(100) . . . . ? _diffrn_measured_fraction_theta_max 0.991 _diffrn_reflns_theta_full 24.69 _diffrn_measured_fraction_theta_full 0.991 _refine_diff_density_max 1.618 _refine_diff_density_min -1.049 _refine_diff_density_rms 0.115 #====================================================== data_5revised(x80309) _database_code_depnum_ccdc_archive 'CCDC 255168' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C28 H36 B10 Ni P2' _chemical_formula_sum 'C28 H36 B10 Ni P2' _chemical_formula_weight 601.32 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' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1)/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 14.3005(5) _cell_length_b 13.3956(5) _cell_length_c 16.4077(5) _cell_angle_alpha 90.00 _cell_angle_beta 104.343(2) _cell_angle_gamma 90.00 _cell_volume 3045.15(18) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 8975 _cell_measurement_theta_min 2.28 _cell_measurement_theta_max 24.17 _exptl_crystal_description CUBIOD _exptl_crystal_colour colourless _exptl_crystal_size_max 0.22 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.18 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.312 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1248 _exptl_absorpt_coefficient_mu 0.762 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.8503 _exptl_absorpt_correction_T_max 0.8750 _exptl_absorpt_process_details 'Bruker SADABS' _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count 0 _diffrn_standards_interval_time 0 _diffrn_standards_decay_% 0 _diffrn_reflns_number 84185 _diffrn_reflns_av_R_equivalents 0.0713 _diffrn_reflns_av_sigmaI/netI 0.0687 _diffrn_reflns_limit_h_min -20 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_theta_min 2.28 _diffrn_reflns_theta_max 30.88 _reflns_number_total 9551 _reflns_number_gt 5675 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. Compared to 255168, C20 has two sets of H2 atoms modelled rather than just one and B2 and B3 atoms have been relabelled ; _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^)+(0.0890P)^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 9551 _refine_ls_number_parameters 464 _refine_ls_number_restraints 9 _refine_ls_R_factor_all 0.0879 _refine_ls_R_factor_gt 0.0493 _refine_ls_wR_factor_ref 0.1471 _refine_ls_wR_factor_gt 0.1347 _refine_ls_goodness_of_fit_ref 0.956 _refine_ls_restrained_S_all 0.956 _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 Ni4 Ni 0.26350(2) 0.89288(2) 0.453386(16) 0.02230(10) Uani 1 1 d . . . P1 P 0.22980(4) 0.88188(4) 0.31531(3) 0.02144(13) Uani 1 1 d . A . P2A P 0.33511(12) 0.74898(12) 0.45186(9) 0.0225(3) Uani 0.630(3) 1 d PD A 1 P2B P 0.2972(2) 0.72834(19) 0.44927(14) 0.0223(5) Uani 0.370(3) 1 d P A 2 C1 C 0.36793(17) 1.0038(2) 0.49603(14) 0.0299(5) Uani 1 1 d . A . H1C H 0.4247(19) 1.0200(19) 0.4761(15) 0.036 Uiso 1 1 d . . . B2 B 0.27741(19) 1.0599(2) 0.45207(16) 0.0269(6) Uani 1 1 d D A . H2C H 0.2834(19) 1.1106(15) 0.4009(13) 0.032 Uiso 1 1 d D . . B3 B 0.37767(19) 0.9332(2) 0.56995(16) 0.0292(6) Uani 1 1 d D A . H3C H 0.4480(14) 0.8947(17) 0.5971(16) 0.035 Uiso 1 1 d D . . B5 B 0.33921(19) 1.0731(2) 0.57767(16) 0.0277(6) Uani 1 1 d D . . H5C H 0.3937(15) 1.1271(16) 0.6068(15) 0.033 Uiso 1 1 d D . . B6 B 0.15905(18) 1.01101(19) 0.45546(15) 0.0231(5) Uani 1 1 d D A . H6C H 0.1008(14) 1.0293(17) 0.3999(12) 0.028 Uiso 1 1 d D . . B7 B 0.2667(2) 0.8685(2) 0.58217(15) 0.0265(6) Uani 1 1 d . A . H7 H 0.2751 0.7879 0.6007 0.032 Uiso 1 1 calc R . . B8 B 0.3182(2) 0.9682(2) 0.64898(16) 0.0287(6) Uani 1 1 d D A . H8C H 0.3615(16) 0.9530(18) 0.7122(11) 0.034 Uiso 1 1 d D . . B9 B 0.2107(2) 1.1118(2) 0.52173(16) 0.0254(5) Uani 1 1 d D A . H9C H 0.1882(16) 1.1899(13) 0.5063(14) 0.031 Uiso 1 1 d D . . B10 B 0.1528(2) 0.9083(2) 0.52057(16) 0.0243(5) Uani 1 1 d D A . H10C H 0.0908(14) 0.8603(16) 0.5098(14) 0.029 Uiso 1 1 d D . . B11 B 0.23956(19) 1.0701(2) 0.62532(16) 0.0269(6) Uani 1 1 d D A . H11C H 0.2351(18) 1.1207(16) 0.6763(13) 0.032 Uiso 1 1 d D . . C12 C 0.13723(18) 1.02918(19) 0.55234(14) 0.0291(5) Uani 1 1 d . . . H12C H 0.0649(19) 1.0503(19) 0.5587(15) 0.035 Uiso 1 1 d . . . B13 B 0.1963(2) 0.9478(2) 0.62489(16) 0.0264(6) Uani 1 1 d . A . H13C H 0.1677(18) 0.9311(19) 0.6641(16) 0.032 Uiso 1 1 d . . . C10A C 0.3856(3) 0.7503(3) 0.3593(2) 0.0287(9) Uani 0.630(3) 1 d PD A 1 H10A H 0.4417 0.7959 0.3687 0.034 Uiso 0.630(3) 1 calc PR A 1 H10B H 0.4070 0.6826 0.3481 0.034 Uiso 0.630(3) 1 calc PR A 1 C10B C 0.3100(4) 0.6993(5) 0.3427(3) 0.0247(14) Uani 0.370(3) 1 d P A 2 H10E H 0.3714 0.6628 0.3480 0.030 Uiso 0.370(3) 1 calc PR A 2 H10D H 0.2569 0.6539 0.3153 0.030 Uiso 0.370(3) 1 calc PR A 2 C20 C 0.30904(19) 0.7848(2) 0.28828(15) 0.0361(6) Uani 1 1 d . . . H20A H 0.2688 0.7269 0.2638 0.043 Uiso 0.630(3) 1 calc PR A 1 H20B H 0.3389 0.8116 0.2445 0.043 Uiso 0.630(3) 1 calc PR A 1 H20C H 0.2847 0.7648 0.2287 0.043 Uiso 0.370(3) 1 calc PR A 2 H20D H 0.3753 0.8113 0.2960 0.043 Uiso 0.370(3) 1 calc PR A 2 C11B C 0.2157(3) 0.6282(3) 0.4633(3) 0.0264(16) Uani 0.370(3) 1 d PG A 2 C12B C 0.2434(3) 0.5302(3) 0.4544(3) 0.0376(18) Uani 0.370(3) 1 d PG A 2 H12B H 0.3063 0.5162 0.4480 0.080 Uiso 0.370(3) 1 calc PR A 2 C13B C 0.1790(3) 0.4526(2) 0.4548(3) 0.0422(19) Uani 0.370(3) 1 d PG A 2 H13B H 0.1979 0.3856 0.4486 0.051 Uiso 0.370(3) 1 calc PR A 2 C14B C 0.0869(3) 0.4730(3) 0.4641(3) 0.0397(19) Uani 0.370(3) 1 d PG A 2 H14B H 0.0429 0.4199 0.4643 0.048 Uiso 0.370(3) 1 calc PR A 2 C15B C 0.0592(3) 0.5710(4) 0.4730(3) 0.0339(17) Uani 0.370(3) 1 d PG A 2 H15B H -0.0037 0.5850 0.4794 0.041 Uiso 0.370(3) 1 calc PR A 2 C16B C 0.1236(4) 0.6486(3) 0.4727(3) 0.0302(17) Uani 0.370(3) 1 d PG A 2 H16B H 0.1047 0.7157 0.4788 0.036 Uiso 0.370(3) 1 calc PR A 2 C11A C 0.2474(3) 0.6476(3) 0.4300(3) 0.0315(10) Uani 0.630(3) 1 d P A 1 C12A C 0.2709(3) 0.5556(3) 0.3995(3) 0.0415(11) Uani 0.630(3) 1 d P A 1 H12A H 0.3343 0.5437 0.3932 0.050 Uiso 0.630(3) 1 calc PR A 1 C13A C 0.2009(3) 0.4823(3) 0.3786(3) 0.0540(15) Uani 0.630(3) 1 d P A 1 H13A H 0.2160 0.4205 0.3565 0.065 Uiso 0.630(3) 1 calc PR A 1 C14A C 0.1105(3) 0.4975(4) 0.3894(5) 0.086(3) Uani 0.630(3) 1 d P A 1 H14A H 0.0636 0.4459 0.3767 0.103 Uiso 0.630(3) 1 calc PR A 1 C15A C 0.0879(4) 0.5868(4) 0.4183(7) 0.114(4) Uani 0.630(3) 1 d P A 1 H15A H 0.0244 0.5983 0.4242 0.137 Uiso 0.630(3) 1 calc PR A 1 C16A C 0.1564(4) 0.6609(4) 0.4392(5) 0.067(2) Uani 0.630(3) 1 d P A 1 H16A H 0.1397 0.7226 0.4604 0.081 Uiso 0.630(3) 1 calc PR A 1 C101 C 0.42672(19) 0.69901(18) 0.52960(16) 0.0329(6) Uani 1 1 d . . . C102 C 0.41809(18) 0.63742(19) 0.59377(15) 0.0318(5) Uani 1 1 d . A . H102 H 0.3563 0.6138 0.5964 0.038 Uiso 1 1 calc R . . C103 C 0.4998(2) 0.6092(2) 0.65528(18) 0.0526(9) Uani 1 1 d . . . H103 H 0.4931 0.5668 0.6999 0.063 Uiso 1 1 calc R A . C104 C 0.5873(2) 0.6412(3) 0.6522(3) 0.0808(15) Uani 1 1 d . A . H104 H 0.6423 0.6207 0.6944 0.097 Uiso 1 1 calc R . . C105 C 0.5984(3) 0.7012(3) 0.5909(4) 0.111(2) Uani 1 1 d . . . H105 H 0.6612 0.7230 0.5895 0.133 Uiso 1 1 calc R A . C106 C 0.5194(3) 0.7320(2) 0.5293(3) 0.0843(15) Uani 1 1 d . A . H106 H 0.5281 0.7760 0.4864 0.101 Uiso 1 1 calc R . . C201 C 0.10955(15) 0.83655(17) 0.26205(13) 0.0235(5) Uani 1 1 d . . . C202 C 0.03612(17) 0.8362(2) 0.30407(16) 0.0392(6) Uani 1 1 d . A . H202 H 0.0461 0.8664 0.3579 0.047 Uiso 1 1 calc R . . C203 C -0.05216(18) 0.7913(2) 0.26676(17) 0.0424(7) Uani 1 1 d . . . H203 H -0.1022 0.7914 0.2955 0.051 Uiso 1 1 calc R A . C204 C -0.06771(17) 0.74709(19) 0.18909(16) 0.0333(6) Uani 1 1 d . A . H204 H -0.1277 0.7156 0.1647 0.040 Uiso 1 1 calc R . . C205 C 0.00445(18) 0.74867(19) 0.14668(15) 0.0334(6) Uani 1 1 d . . . H205 H -0.0063 0.7190 0.0926 0.040 Uiso 1 1 calc R A . C206 C 0.09259(17) 0.79331(18) 0.18251(13) 0.0288(5) Uani 1 1 d . A . H206 H 0.1416 0.7944 0.1526 0.035 Uiso 1 1 calc R . . C211 C 0.25453(16) 0.98846(18) 0.25518(13) 0.0252(5) Uani 1 1 d . . . C212 C 0.18483(19) 1.0356(2) 0.19486(18) 0.0416(7) Uani 1 1 d . A . H212 H 0.1197 1.0138 0.1837 0.050 Uiso 1 1 calc R . . C213 C 0.2096(2) 1.1157(2) 0.1498(2) 0.0569(9) Uani 1 1 d . . . H213 H 0.1614 1.1470 0.1071 0.068 Uiso 1 1 calc R A . C214 C 0.3031(2) 1.1496(2) 0.16652(18) 0.0429(7) Uani 1 1 d . A . H214 H 0.3192 1.2044 0.1359 0.052 Uiso 1 1 calc R . . C215 C 0.3730(2) 1.1044(2) 0.22734(16) 0.0408(7) Uani 1 1 d . . . H215 H 0.4377 1.1276 0.2393 0.049 Uiso 1 1 calc R A . C216 C 0.34860(18) 1.0240(2) 0.27165(15) 0.0402(7) Uani 1 1 d . A . H216 H 0.3973 0.9928 0.3140 0.048 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 Ni4 0.02488(16) 0.02334(17) 0.01694(14) -0.00255(11) 0.00192(10) 0.00446(12) P1 0.0191(3) 0.0257(3) 0.0183(2) -0.0025(2) 0.0024(2) 0.0012(2) P2A 0.0200(7) 0.0223(7) 0.0233(5) -0.0050(4) 0.0020(5) 0.0013(5) P2B 0.0251(13) 0.0209(11) 0.0195(8) -0.0003(7) 0.0032(9) 0.0029(9) C1 0.0230(12) 0.0416(15) 0.0245(11) -0.0116(10) 0.0048(9) -0.0039(11) B2 0.0281(14) 0.0262(14) 0.0251(12) -0.0062(10) 0.0045(10) -0.0036(11) B3 0.0225(13) 0.0386(16) 0.0230(12) -0.0081(11) -0.0008(10) 0.0089(12) B5 0.0247(13) 0.0326(15) 0.0247(12) -0.0080(11) 0.0037(10) -0.0001(12) B6 0.0222(12) 0.0226(13) 0.0232(11) -0.0017(10) 0.0032(9) 0.0019(10) B7 0.0346(15) 0.0251(14) 0.0196(11) 0.0000(10) 0.0062(10) 0.0093(11) B8 0.0286(14) 0.0360(16) 0.0201(11) -0.0012(11) 0.0035(10) 0.0068(12) B9 0.0269(13) 0.0227(13) 0.0259(12) -0.0034(10) 0.0049(10) 0.0009(11) B10 0.0261(13) 0.0233(13) 0.0240(11) -0.0022(10) 0.0071(10) 0.0009(10) B11 0.0275(14) 0.0299(15) 0.0225(12) -0.0065(10) 0.0047(10) 0.0023(11) C12 0.0292(13) 0.0306(13) 0.0267(11) -0.0028(10) 0.0053(9) 0.0002(10) B13 0.0278(14) 0.0287(15) 0.0219(11) -0.0014(10) 0.0047(10) 0.0023(11) C10A 0.0238(19) 0.035(2) 0.0255(17) -0.0094(15) 0.0034(14) 0.0076(16) C10B 0.026(3) 0.027(3) 0.020(3) -0.006(2) 0.004(2) 0.005(3) C20 0.0362(14) 0.0428(16) 0.0317(12) 0.0022(11) 0.0128(11) 0.0153(12) C11B 0.030(4) 0.017(3) 0.024(3) 0.004(3) -0.008(3) -0.004(3) C12B 0.030(4) 0.029(4) 0.051(5) -0.001(3) 0.005(3) 0.003(3) C13B 0.043(4) 0.025(4) 0.056(5) -0.002(3) 0.008(4) -0.003(3) C14B 0.034(4) 0.035(4) 0.045(4) -0.003(3) 0.000(3) -0.012(3) C15B 0.025(4) 0.032(4) 0.036(4) -0.007(3) -0.009(3) 0.000(3) C16B 0.036(5) 0.030(4) 0.022(3) 0.006(3) 0.003(3) 0.008(3) C11A 0.023(2) 0.020(2) 0.045(3) -0.0076(19) -0.0029(18) -0.0002(16) C12A 0.035(2) 0.031(2) 0.059(3) -0.017(2) 0.012(2) -0.0015(19) C13A 0.042(3) 0.028(2) 0.087(4) -0.025(2) 0.007(3) -0.003(2) C14A 0.021(2) 0.038(3) 0.186(8) -0.044(4) 0.001(3) -0.005(2) C15A 0.025(3) 0.037(3) 0.279(12) -0.060(5) 0.036(5) -0.011(2) C16A 0.032(3) 0.034(3) 0.136(7) -0.040(4) 0.019(4) -0.006(2) C101 0.0411(15) 0.0228(12) 0.0401(13) 0.0036(10) 0.0198(11) 0.0098(11) C102 0.0280(13) 0.0381(14) 0.0293(11) 0.0033(10) 0.0071(10) 0.0008(11) C103 0.0470(18) 0.075(2) 0.0317(14) -0.0009(14) 0.0010(12) 0.0177(16) C104 0.0333(19) 0.058(2) 0.131(4) -0.049(3) -0.018(2) 0.0042(17) C105 0.036(2) 0.0264(18) 0.282(7) 0.004(3) 0.059(3) 0.0022(16) C106 0.077(3) 0.0364(19) 0.169(4) 0.044(2) 0.086(3) 0.0225(18) C201 0.0227(11) 0.0242(12) 0.0211(10) -0.0014(8) 0.0005(8) 0.0007(9) C202 0.0249(13) 0.0543(18) 0.0382(13) -0.0187(13) 0.0075(10) -0.0064(12) C203 0.0249(13) 0.0581(19) 0.0454(15) -0.0176(14) 0.0111(11) -0.0103(13) C204 0.0235(12) 0.0334(14) 0.0390(13) -0.0044(11) 0.0003(10) -0.0043(10) C205 0.0337(14) 0.0358(14) 0.0271(12) -0.0087(10) 0.0008(10) -0.0061(11) C206 0.0287(12) 0.0328(14) 0.0242(11) -0.0012(10) 0.0053(9) -0.0031(10) C211 0.0253(11) 0.0300(13) 0.0215(10) -0.0058(9) 0.0081(8) -0.0020(10) C212 0.0296(14) 0.0306(15) 0.0624(18) 0.0107(13) 0.0074(12) -0.0003(11) C213 0.0433(18) 0.0426(18) 0.083(2) 0.0323(16) 0.0126(16) 0.0077(14) C214 0.0509(18) 0.0286(14) 0.0556(17) 0.0055(13) 0.0253(14) 0.0005(13) C215 0.0365(15) 0.0558(19) 0.0331(13) -0.0021(12) 0.0144(11) -0.0151(13) C216 0.0277(13) 0.064(2) 0.0264(12) 0.0090(12) 0.0024(10) -0.0106(13) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ni4 C1 2.099(2) . ? Ni4 B7 2.127(2) . ? Ni4 B10 2.152(3) . ? Ni4 B6 2.182(3) . ? Ni4 P2A 2.1857(15) . ? Ni4 P1 2.2012(6) . ? Ni4 B2 2.247(3) . ? Ni4 B3 2.251(2) . ? Ni4 P2B 2.261(2) . ? P1 C211 1.819(2) . ? P1 C201 1.829(2) . ? P1 C20 1.849(2) . ? P2A C101 1.721(3) . ? P2A C11A 1.823(4) . ? P2A C10A 1.836(4) . ? P2B C11B 1.828(4) . ? P2B C10B 1.843(6) . ? P2B C101 2.028(4) . ? C1 B2 1.516(4) . ? C1 B3 1.516(4) . ? C1 B5 1.760(3) . ? C1 H1C 0.97(3) . ? B2 B9 1.799(4) . ? B2 B6 1.829(4) . ? B2 B5 2.039(3) . ? B2 H2C 1.100(16) . ? B3 B8 1.781(4) . ? B3 B7 1.862(4) . ? B3 B5 1.965(4) . ? B3 H3C 1.120(16) . ? B5 B11 1.788(4) . ? B5 B8 1.899(4) . ? B5 B9 1.911(4) . ? B5 H5C 1.084(16) . ? B6 C12 1.712(3) . ? B6 B10 1.757(4) . ? B6 B9 1.776(4) . ? B6 H6C 1.099(15) . ? B7 B13 1.728(4) . ? B7 B8 1.768(4) . ? B7 B10 1.774(4) . ? B7 H7 1.1200 . ? B8 B13 1.712(4) . ? B8 B11 1.750(4) . ? B8 H8C 1.088(16) . ? B9 C12 1.686(4) . ? B9 B11 1.739(4) . ? B9 H9C 1.106(16) . ? B10 C12 1.732(4) . ? B10 B13 1.752(4) . ? B10 H10C 1.074(16) . ? B11 C12 1.734(3) . ? B11 B13 1.750(4) . ? B11 H11C 1.090(16) . ? C12 B13 1.679(3) . ? C12 H12C 1.10(3) . ? B13 H13C 0.87(3) . ? C10A C20 1.462(4) . ? C10A H10A 0.9900 . ? C10A H10B 0.9900 . ? C10B C20 1.451(7) . ? C10B H10E 0.9900 . ? C10B H10D 0.9900 . ? C20 H20A 0.9900 . ? C20 H20B 0.9900 . ? C20 H20C 0.9900 . ? C20 H20D 0.9900 . ? C11B C12B 1.3900 . ? C11B C16B 1.3900 . ? C12B C13B 1.3900 . ? C12B H12B 0.9500 . ? C13B C14B 1.3900 . ? C13B H13B 0.9500 . ? C14B C15B 1.3900 . ? C14B H14B 0.9500 . ? C15B C16B 1.3900 . ? C15B H15B 0.9500 . ? C16B H16B 0.9500 . ? C11A C16A 1.358(7) . ? C11A C12A 1.402(6) . ? C12A C13A 1.384(6) . ? C12A H12A 0.9500 . ? C13A C14A 1.364(7) . ? C13A H13A 0.9500 . ? C14A C15A 1.354(8) . ? C14A H14A 0.9500 . ? C15A C16A 1.377(7) . ? C15A H15A 0.9500 . ? C16A H16A 0.9500 . ? C101 C102 1.367(3) . ? C101 C106 1.399(4) . ? C102 C103 1.393(4) . ? C102 H102 0.9500 . ? C103 C104 1.336(5) . ? C103 H103 0.9500 . ? C104 C105 1.327(6) . ? C104 H104 0.9500 . ? C105 C106 1.379(6) . ? C105 H105 0.9500 . ? C106 H106 0.9500 . ? C201 C202 1.392(3) . ? C201 C206 1.393(3) . ? C202 C203 1.395(3) . ? C202 H202 0.9500 . ? C203 C204 1.373(3) . ? C203 H203 0.9500 . ? C204 C205 1.380(4) . ? C204 H204 0.9500 . ? C205 C206 1.387(3) . ? C205 H205 0.9500 . ? C206 H206 0.9500 . ? C211 C212 1.372(3) . ? C211 C216 1.389(3) . ? C212 C213 1.397(4) . ? C212 H212 0.9500 . ? C213 C214 1.374(4) . ? C213 H213 0.9500 . ? C214 C215 1.366(4) . ? C214 H214 0.9500 . ? C215 C216 1.391(4) . ? C215 H215 0.9500 . ? C216 H216 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 Ni4 B7 86.50(10) . . ? C1 Ni4 B10 108.31(10) . . ? B7 Ni4 B10 48.97(10) . . ? C1 Ni4 B6 85.12(10) . . ? B7 Ni4 B6 86.68(10) . . ? B10 Ni4 B6 47.84(10) . . ? C1 Ni4 P2A 109.34(8) . . ? B7 Ni4 P2A 88.93(8) . . ? B10 Ni4 P2A 119.81(9) . . ? B6 Ni4 P2A 164.61(9) . . ? C1 Ni4 P1 110.29(7) . . ? B7 Ni4 P1 163.21(8) . . ? B10 Ni4 P1 122.16(7) . . ? B6 Ni4 P1 95.07(7) . . ? P2A Ni4 P1 85.00(4) . . ? C1 Ni4 B2 40.66(9) . . ? B7 Ni4 B2 100.49(10) . . ? B10 Ni4 B2 89.27(10) . . ? B6 Ni4 B2 48.74(10) . . ? P2A Ni4 B2 146.64(9) . . ? P1 Ni4 B2 93.10(7) . . ? C1 Ni4 B3 40.61(10) . . ? B7 Ni4 B3 50.23(11) . . ? B10 Ni4 B3 90.72(10) . . ? B6 Ni4 B3 99.66(10) . . ? P2A Ni4 B3 88.75(8) . . ? P1 Ni4 B3 144.91(8) . . ? B2 Ni4 B3 73.85(10) . . ? C1 Ni4 P2B 124.08(11) . . ? B7 Ni4 P2B 85.87(9) . . ? B10 Ni4 P2B 107.37(11) . . ? B6 Ni4 P2B 149.24(11) . . ? P2A Ni4 P2B 15.41(5) . . ? P1 Ni4 P2B 84.14(6) . . ? B2 Ni4 P2B 161.90(11) . . ? B3 Ni4 P2B 98.30(10) . . ? C211 P1 C201 106.71(10) . . ? C211 P1 C20 102.04(12) . . ? C201 P1 C20 102.21(11) . . ? C211 P1 Ni4 118.89(7) . . ? C201 P1 Ni4 117.01(7) . . ? C20 P1 Ni4 107.63(8) . . ? C101 P2A C11A 102.49(18) . . ? C101 P2A C10A 103.53(16) . . ? C11A P2A C10A 103.7(2) . . ? C101 P2A Ni4 127.38(11) . . ? C11A P2A Ni4 110.97(15) . . ? C10A P2A Ni4 106.38(14) . . ? C11B P2B C10B 100.4(3) . . ? C11B P2B C101 106.5(2) . . ? C10B P2B C101 106.6(2) . . ? C11B P2B Ni4 124.3(2) . . ? C10B P2B Ni4 107.8(2) . . ? C101 P2B Ni4 109.67(15) . . ? B2 C1 B3 126.0(2) . . ? B2 C1 B5 76.57(17) . . ? B3 C1 B5 73.29(17) . . ? B2 C1 Ni4 74.90(14) . . ? B3 C1 Ni4 75.08(15) . . ? B5 C1 Ni4 110.25(15) . . ? B2 C1 H1C 114.5(15) . . ? B3 C1 H1C 119.3(15) . . ? B5 C1 H1C 120.6(15) . . ? Ni4 C1 H1C 129.1(15) . . ? C1 B2 B9 114.43(19) . . ? C1 B2 B6 119.7(2) . . ? B9 B2 B6 58.59(14) . . ? C1 B2 B5 57.10(14) . . ? B9 B2 B5 59.32(14) . . ? B6 B2 B5 99.96(17) . . ? C1 B2 Ni4 64.44(14) . . ? B9 B2 Ni4 108.44(16) . . ? B6 B2 Ni4 63.78(12) . . ? B5 B2 Ni4 95.37(14) . . ? C1 B2 H2C 116.8(14) . . ? B9 B2 H2C 113.6(13) . . ? B6 B2 H2C 119.5(14) . . ? B5 B2 H2C 128.5(13) . . ? Ni4 B2 H2C 130.2(13) . . ? C1 B3 B8 116.9(2) . . ? C1 B3 B7 117.66(19) . . ? B8 B3 B7 58.02(15) . . ? C1 B3 B5 59.06(16) . . ? B8 B3 B5 60.69(15) . . ? B7 B3 B5 100.20(17) . . ? C1 B3 Ni4 64.31(12) . . ? B8 B3 Ni4 107.76(15) . . ? B7 B3 Ni4 61.43(11) . . ? B5 B3 Ni4 97.35(13) . . ? C1 B3 H3C 120.0(14) . . ? B8 B3 H3C 112.1(14) . . ? B7 B3 H3C 116.7(13) . . ? B5 B3 H3C 130.7(13) . . ? Ni4 B3 H3C 128.2(13) . . ? C1 B5 B11 133.1(2) . . ? C1 B5 B8 100.43(19) . . ? B11 B5 B8 56.58(15) . . ? C1 B5 B9 98.94(16) . . ? B11 B5 B9 55.97(14) . . ? B8 B5 B9 102.51(18) . . ? C1 B5 B3 47.65(14) . . ? B11 B5 B3 105.9(2) . . ? B8 B5 B3 54.84(14) . . ? B9 B5 B3 118.61(17) . . ? C1 B5 B2 46.33(12) . . ? B11 B5 B2 104.31(16) . . ? B8 B5 B2 117.62(18) . . ? B9 B5 B2 54.09(13) . . ? B3 B5 B2 84.87(15) . . ? C1 B5 H5C 114.2(14) . . ? B11 B5 H5C 112.7(14) . . ? B8 B5 H5C 115.4(13) . . ? B9 B5 H5C 122.1(13) . . ? B3 B5 H5C 118.9(13) . . ? B2 B5 H5C 126.0(14) . . ? C12 B6 B10 59.87(14) . . ? C12 B6 B9 57.80(14) . . ? B10 B6 B9 107.39(18) . . ? C12 B6 B2 111.13(17) . . ? B10 B6 B2 119.07(18) . . ? B9 B6 B2 59.88(15) . . ? C12 B6 Ni4 113.61(15) . . ? B10 B6 Ni4 65.18(12) . . ? B9 B6 Ni4 112.21(15) . . ? B2 B6 Ni4 67.47(12) . . ? C12 B6 H6C 117.6(13) . . ? B10 B6 H6C 122.4(13) . . ? B9 B6 H6C 117.0(12) . . ? B2 B6 H6C 114.4(12) . . ? Ni4 B6 H6C 122.0(12) . . ? B13 B7 B8 58.62(15) . . ? B13 B7 B10 60.03(14) . . ? B8 B7 B10 108.00(18) . . ? B13 B7 B3 110.8(2) . . ? B8 B7 B3 58.69(15) . . ? B10 B7 B3 119.07(19) . . ? B13 B7 Ni4 115.94(16) . . ? B8 B7 Ni4 113.78(17) . . ? B10 B7 Ni4 66.24(12) . . ? B3 B7 Ni4 68.34(12) . . ? B13 B7 H7 121.1 . . ? B8 B7 H7 124.0 . . ? B10 B7 H7 117.8 . . ? B3 B7 H7 116.2 . . ? Ni4 B7 H7 113.1 . . ? B13 B8 B11 60.73(16) . . ? B13 B8 B7 59.51(16) . . ? B11 B8 B7 107.79(18) . . ? B13 B8 B3 115.66(18) . . ? B11 B8 B3 116.12(19) . . ? B7 B8 B3 63.29(16) . . ? B13 B8 B5 106.45(18) . . ? B11 B8 B5 58.49(15) . . ? B7 B8 B5 106.36(17) . . ? B3 B8 B5 64.47(16) . . ? B13 B8 H8C 119.8(13) . . ? B11 B8 H8C 122.7(13) . . ? B7 B8 H8C 120.1(14) . . ? B3 B8 H8C 112.6(13) . . ? B5 B8 H8C 125.9(13) . . ? C12 B9 B11 60.82(15) . . ? C12 B9 B6 59.20(15) . . ? B11 B9 B6 108.45(19) . . ? C12 B9 B2 113.79(19) . . ? B11 B9 B2 117.54(19) . . ? B6 B9 B2 61.52(15) . . ? C12 B9 B5 105.97(18) . . ? B11 B9 B5 58.43(15) . . ? B6 B9 B5 107.02(18) . . ? B2 B9 B5 66.59(14) . . ? C12 B9 H9C 121.4(12) . . ? B11 B9 H9C 120.8(12) . . ? B6 B9 H9C 121.7(12) . . ? B2 B9 H9C 113.0(12) . . ? B5 B9 H9C 123.9(12) . . ? C12 B10 B13 57.63(14) . . ? C12 B10 B6 58.75(14) . . ? B13 B10 B6 107.36(19) . . ? C12 B10 B7 106.13(18) . . ? B13 B10 B7 58.68(15) . . ? B6 B10 B7 113.80(19) . . ? C12 B10 Ni4 114.19(16) . . ? B13 B10 Ni4 113.65(16) . . ? B6 B10 Ni4 66.98(12) . . ? B7 B10 Ni4 64.79(12) . . ? C12 B10 H10C 116.6(13) . . ? B13 B10 H10C 114.8(13) . . ? B6 B10 H10C 122.3(13) . . ? B7 B10 H10C 121.2(13) . . ? Ni4 B10 H10C 122.7(13) . . ? C12 B11 B9 58.09(14) . . ? C12 B11 B8 107.0(2) . . ? B9 B11 B8 116.81(19) . . ? C12 B11 B13 57.61(15) . . ? B9 B11 B13 107.37(18) . . ? B8 B11 B13 58.55(16) . . ? C12 B11 B5 109.44(18) . . ? B9 B11 B5 65.60(15) . . ? B8 B11 B5 64.93(16) . . ? B13 B11 B5 109.8(2) . . ? C12 B11 H11C 121.7(14) . . ? B9 B11 H11C 120.4(13) . . ? B8 B11 H11C 118.1(13) . . ? B13 B11 H11C 119.8(13) . . ? B5 B11 H11C 121.8(14) . . ? B13 C12 B9 113.32(19) . . ? B13 C12 B6 113.00(19) . . ? B9 C12 B6 63.00(15) . . ? B13 C12 B10 61.79(15) . . ? B9 C12 B10 112.81(19) . . ? B6 C12 B10 61.38(15) . . ? B13 C12 B11 61.67(16) . . ? B9 C12 B11 61.09(15) . . ? B6 C12 B11 111.68(19) . . ? B10 C12 B11 110.74(19) . . ? B13 C12 H12C 114.7(13) . . ? B9 C12 H12C 121.9(13) . . ? B6 C12 H12C 121.0(13) . . ? B10 C12 H12C 117.5(14) . . ? B11 C12 H12C 120.3(13) . . ? C12 B13 B8 111.4(2) . . ? C12 B13 B7 110.66(19) . . ? B8 B13 B7 61.87(16) . . ? C12 B13 B11 60.71(15) . . ? B8 B13 B11 60.72(16) . . ? B7 B13 B11 109.6(2) . . ? C12 B13 B10 60.58(14) . . ? B8 B13 B10 111.6(2) . . ? B7 B13 B10 61.29(15) . . ? B11 B13 B10 109.03(19) . . ? C12 B13 H13C 116.4(17) . . ? B8 B13 H13C 120.4(17) . . ? B7 B13 H13C 124.6(18) . . ? B11 B13 H13C 117.9(18) . . ? B10 B13 H13C 121.7(17) . . ? C20 C10A P2A 107.0(2) . . ? C20 C10A H10A 110.3 . . ? P2A C10A H10A 110.3 . . ? C20 C10A H10B 110.3 . . ? P2A C10A H10B 110.3 . . ? H10A C10A H10B 108.6 . . ? C20 C10B P2B 115.4(4) . . ? C20 C10B H10E 108.4 . . ? P2B C10B H10E 108.4 . . ? C20 C10B H10D 108.4 . . ? P2B C10B H10D 108.4 . . ? H10E C10B H10D 107.5 . . ? C10B C20 P1 108.7(3) . . ? C10A C20 P1 114.4(2) . . ? C10B C20 H20A 63.0 . . ? C10A C20 H20A 108.7 . . ? P1 C20 H20A 108.7 . . ? C10A C20 H20B 108.7 . . ? P1 C20 H20B 108.7 . . ? H20A C20 H20B 107.6 . . ? C10B C20 H20C 110.0 . . ? P1 C20 H20C 110.0 . . ? C10B C20 H20D 110.0 . . ? P1 C20 H20D 110.0 . . ? H20C C20 H20D 108.3 . . ? C12B C11B C16B 120.0 . . ? C12B C11B P2B 118.2(3) . . ? C16B C11B P2B 121.4(3) . . ? C13B C12B C11B 120.0 . . ? C13B C12B H12B 120.0 . . ? C11B C12B H12B 120.0 . . ? C12B C13B C14B 120.0 . . ? C12B C13B H13B 120.0 . . ? C14B C13B H13B 120.0 . . ? C15B C14B C13B 120.0 . . ? C15B C14B H14B 120.0 . . ? C13B C14B H14B 120.0 . . ? C14B C15B C16B 120.0 . . ? C14B C15B H15B 120.0 . . ? C16B C15B H15B 120.0 . . ? C15B C16B C11B 120.0 . . ? C15B C16B H16B 120.0 . . ? C11B C16B H16B 120.0 . . ? C16A C11A C12A 118.5(4) . . ? C16A C11A P2A 120.8(3) . . ? C12A C11A P2A 120.7(3) . . ? C13A C12A C11A 119.3(4) . . ? C13A C12A H12A 120.4 . . ? C11A C12A H12A 120.4 . . ? C14A C13A C12A 120.9(4) . . ? C14A C13A H13A 119.6 . . ? C12A C13A H13A 119.6 . . ? C15A C14A C13A 119.6(5) . . ? C15A C14A H14A 120.2 . . ? C13A C14A H14A 120.2 . . ? C14A C15A C16A 120.5(5) . . ? C14A C15A H15A 119.7 . . ? C16A C15A H15A 119.7 . . ? C11A C16A C15A 121.3(5) . . ? C11A C16A H16A 119.4 . . ? C15A C16A H16A 119.4 . . ? C102 C101 C106 117.4(3) . . ? C102 C101 P2A 127.4(2) . . ? C106 C101 P2A 115.0(2) . . ? C102 C101 P2B 112.0(2) . . ? C106 C101 P2B 130.6(3) . . ? P2A C101 P2B 15.89(8) . . ? C101 C102 C103 120.1(3) . . ? C101 C102 H102 119.9 . . ? C103 C102 H102 119.9 . . ? C104 C103 C102 120.8(3) . . ? C104 C103 H103 119.6 . . ? C102 C103 H103 119.6 . . ? C105 C104 C103 120.8(4) . . ? C105 C104 H104 119.6 . . ? C103 C104 H104 119.6 . . ? C104 C105 C106 120.4(3) . . ? C104 C105 H105 119.8 . . ? C106 C105 H105 119.8 . . ? C105 C106 C101 120.5(3) . . ? C105 C106 H106 119.7 . . ? C101 C106 H106 119.7 . . ? C202 C201 C206 119.0(2) . . ? C202 C201 P1 120.00(17) . . ? C206 C201 P1 120.70(17) . . ? C201 C202 C203 119.7(2) . . ? C201 C202 H202 120.1 . . ? C203 C202 H202 120.1 . . ? C204 C203 C202 120.9(2) . . ? C204 C203 H203 119.5 . . ? C202 C203 H203 119.5 . . ? C203 C204 C205 119.5(2) . . ? C203 C204 H204 120.3 . . ? C205 C204 H204 120.3 . . ? C204 C205 C206 120.5(2) . . ? C204 C205 H205 119.8 . . ? C206 C205 H205 119.8 . . ? C205 C206 C201 120.3(2) . . ? C205 C206 H206 119.8 . . ? C201 C206 H206 119.8 . . ? C212 C211 C216 118.5(2) . . ? C212 C211 P1 123.25(19) . . ? C216 C211 P1 118.21(18) . . ? C211 C212 C213 120.0(3) . . ? C211 C212 H212 120.0 . . ? C213 C212 H212 120.0 . . ? C214 C213 C212 120.7(3) . . ? C214 C213 H213 119.7 . . ? C212 C213 H213 119.7 . . ? C215 C214 C213 119.9(3) . . ? C215 C214 H214 120.1 . . ? C213 C214 H214 120.1 . . ? C214 C215 C216 119.5(3) . . ? C214 C215 H215 120.2 . . ? C216 C215 H215 120.2 . . ? C211 C216 C215 121.3(2) . . ? C211 C216 H216 119.3 . . ? C215 C216 H216 119.3 . . ? _diffrn_measured_fraction_theta_max 0.994 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 1.233 _refine_diff_density_min -1.040 _refine_diff_density_rms 0.081 #===end data_11 _database_code_depnum_ccdc_archive 'CCDC 255169' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C10 H22 B10 Ru' _chemical_formula_sum 'C10 H22 B10 Ru' _chemical_formula_weight 351.45 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_H-M Pna2(1) loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z+1/2' 'x+1/2, -y+1/2, z' '-x+1/2, y+1/2, z+1/2' _cell_length_a 15.418(3) _cell_length_b 12.509(3) _cell_length_c 7.9793(16) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 1538.9(5) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 7770 _cell_measurement_theta_min 3.007 _cell_measurement_theta_max 31.181 _exptl_crystal_description block _exptl_crystal_colour yellow _exptl_crystal_size_max 0.22 _exptl_crystal_size_mid 0.18 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.517 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 704 _exptl_absorpt_coefficient_mu 0.997 _exptl_absorpt_correction_type multi-scans _exptl_absorpt_correction_T_min 0.727 _exptl_absorpt_correction_T_max 0.905 _exptl_absorpt_process_details 'Bruker SADABS' _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker x8' _diffrn_measurement_method '\w and \f scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count 0 _diffrn_standards_interval_time 0 _diffrn_standards_decay_% 0 _diffrn_reflns_number 74038 _diffrn_reflns_av_R_equivalents 0.0487 _diffrn_reflns_av_sigmaI/netI 0.0372 _diffrn_reflns_limit_h_min -24 _diffrn_reflns_limit_h_max 25 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_theta_min 2.64 _diffrn_reflns_theta_max 36.58 _reflns_number_total 7338 _reflns_number_gt 6184 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _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^)+(0.0543P)^2^+1.4701P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.52(4) _refine_ls_number_reflns 7338 _refine_ls_number_parameters 227 _refine_ls_number_restraints 9 _refine_ls_R_factor_all 0.0484 _refine_ls_R_factor_gt 0.0370 _refine_ls_wR_factor_ref 0.1024 _refine_ls_wR_factor_gt 0.0935 _refine_ls_goodness_of_fit_ref 1.005 _refine_ls_restrained_S_all 1.004 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ru4 Ru 0.846951(9) 0.892121(11) 0.12811(4) 0.01850(5) Uani 0.9848(6) 1 d P . . Ru4A Ru 0.9598(7) 0.6086(8) 0.129(5) 0.020 Uiso 0.0152(6) 1 d P A 2 C1 C 0.84642(17) 0.7763(3) 0.3289(4) 0.0246(5) Uani 1 1 d . A . B2 B 0.8090(2) 0.7171(2) 0.1743(4) 0.0263(5) Uani 1 1 d D A . H2C H 0.7426(14) 0.694(3) 0.192(5) 0.032 Uiso 1 1 d D . . B3 B 0.9370(3) 0.8272(3) 0.3333(6) 0.0291(8) Uani 1 1 d D A . H3C H 0.957(3) 0.866(4) 0.451(4) 0.035 Uiso 1 1 d D . . B5 B 0.9190(2) 0.6709(3) 0.2871(4) 0.0278(5) Uani 1 1 d D . . H5C H 0.921(3) 0.617(3) 0.395(4) 0.033 Uiso 1 1 d D . . B6 B 0.85081(19) 0.7473(3) -0.0317(5) 0.0233(6) Uani 1 1 d D A . H6C H 0.809(2) 0.738(3) -0.142(3) 0.028 Uiso 1 1 d D . . B7 B 0.99241(17) 0.8678(2) 0.1456(6) 0.0273(7) Uani 1 1 d D A . H7C H 1.0340(19) 0.940(2) 0.160(5) 0.033 Uiso 1 1 d D . . B8 B 1.0244(3) 0.7485(4) 0.2467(6) 0.0338(8) Uani 1 1 d D A 1 H8C H 1.076(2) 0.737(4) 0.340(4) 0.041 Uiso 1 1 d D B 1 B9 B 0.8848(2) 0.6299(3) 0.0725(4) 0.0279(5) Uani 1 1 d . A 1 H9 H 0.868(3) 0.549(4) 0.033(5) 0.034 Uiso 1 1 d . C 1 B10 B 0.9443(3) 0.8310(3) -0.0499(6) 0.0277(7) Uani 1 1 d . A 1 H10C H 0.952(3) 0.868(4) -0.172(6) 0.033 Uiso 1 1 d . D 1 B11 B 0.99331(17) 0.64289(19) 0.1240(7) 0.0258(4) Uani 1 1 d D A 1 H11C H 1.0262(19) 0.5663(18) 0.146(6) 0.031 Uiso 1 1 d D E 1 C12 C 0.9513(2) 0.6945(2) -0.0568(4) 0.0270(5) Uani 1 1 d . A 1 B13 B 1.0332(3) 0.7601(3) 0.0309(6) 0.0295(8) Uani 1 1 d D A 1 H13C H 1.0953(17) 0.756(3) -0.043(5) 0.035 Uiso 1 1 d D F 1 C11 C 0.7912(2) 0.7802(3) 0.4841(4) 0.0327(5) Uani 1 1 d . A 1 H11A H 0.8029 0.7171 0.5533 0.049 Uiso 1 1 calc R A 1 H11B H 0.7298 0.7811 0.4522 0.049 Uiso 1 1 calc R A 1 H11D H 0.8049 0.8450 0.5480 0.049 Uiso 1 1 calc R A 1 C41 C 0.7218(3) 0.9670(3) 0.2066(5) 0.0344(8) Uani 1 1 d . A 1 H41 H 0.6771 0.9379 0.2745 0.041 Uiso 1 1 calc R A 1 C42 C 0.7194(2) 0.9527(3) 0.0356(5) 0.0289(7) Uani 1 1 d . A 1 H42 H 0.6718 0.9162 -0.0138 0.035 Uiso 1 1 calc R A 1 C43 C 0.7861(2) 0.9911(3) -0.0659(5) 0.0346(6) Uani 1 1 d . A 1 H43 H 0.7853 0.9772 -0.1830 0.042 Uiso 1 1 calc R A 1 C44 C 0.85328(19) 1.0492(3) 0.0031(5) 0.0324(7) Uani 1 1 d . A 1 H44 H 0.8975 1.0773 -0.0671 0.039 Uiso 1 1 calc R A 1 C45 C 0.8564(2) 1.0671(3) 0.1772(6) 0.0367(8) Uani 1 1 d . A 1 H45 H 0.9026 1.1073 0.2246 0.044 Uiso 1 1 calc R A 1 C46 C 0.7903(3) 1.0246(3) 0.2816(5) 0.0384(7) Uani 1 1 d . A 1 H46 H 0.7920 1.0348 0.3995 0.046 Uiso 1 1 calc R A 1 C120 C 0.9729(2) 0.6430(2) -0.2241(4) 0.0324(5) Uani 1 1 d . A 1 H12A H 0.9195 0.6172 -0.2770 0.049 Uiso 1 1 calc R A 1 H12B H 1.0125 0.5828 -0.2061 0.049 Uiso 1 1 calc R A 1 H12C H 1.0007 0.6958 -0.2972 0.049 Uiso 1 1 calc R A 1 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ru4 0.01639(7) 0.01489(6) 0.02421(7) 0.00056(10) 0.00035(12) 0.00004(4) C1 0.0245(12) 0.0231(12) 0.0261(13) 0.0006(10) -0.0019(8) 0.0001(9) B2 0.0275(13) 0.0202(11) 0.0310(13) 0.0019(8) -0.0011(9) -0.0027(9) B3 0.0286(17) 0.0217(14) 0.0370(18) -0.0021(12) -0.0090(13) -0.0003(12) B5 0.0302(15) 0.0242(12) 0.0290(13) 0.0027(11) -0.0043(11) 0.0014(11) B6 0.0205(12) 0.0227(13) 0.0266(14) -0.0069(11) -0.0009(9) -0.0010(9) B7 0.0206(9) 0.0203(9) 0.041(2) -0.0021(14) -0.0009(12) -0.0010(7) B8 0.0338(19) 0.0254(15) 0.0424(19) -0.0068(14) -0.0106(15) 0.0075(14) B9 0.0301(14) 0.0224(11) 0.0313(12) 0.0004(10) -0.0015(10) 0.0005(10) B10 0.0231(14) 0.0206(13) 0.0393(19) 0.0049(13) 0.0060(12) 0.0021(11) B11 0.0259(10) 0.0189(8) 0.0327(12) 0.0061(19) -0.0033(18) 0.0002(8) C12 0.0323(13) 0.0217(10) 0.0271(12) -0.0020(9) 0.0004(10) 0.0063(10) B13 0.0250(15) 0.0224(14) 0.0413(18) 0.0047(13) 0.0091(13) 0.0044(12) C11 0.0355(14) 0.0341(13) 0.0283(12) 0.0009(10) 0.0011(10) -0.0007(11) C41 0.0270(17) 0.0280(14) 0.048(2) 0.0019(13) 0.0120(13) 0.0065(12) C42 0.0216(14) 0.0235(12) 0.0415(17) 0.0035(11) -0.0007(12) 0.0028(10) C43 0.0384(15) 0.0292(13) 0.0362(15) 0.0074(12) -0.0014(12) 0.0097(12) C44 0.0260(13) 0.0194(12) 0.052(2) 0.0126(13) 0.0107(12) 0.0042(9) C45 0.0327(14) 0.0182(11) 0.059(2) -0.0080(12) -0.0106(13) -0.0004(9) C46 0.0455(19) 0.0346(16) 0.0352(15) -0.0124(13) -0.0026(13) 0.0147(14) C120 0.0396(15) 0.0249(11) 0.0327(13) -0.0045(10) 0.0007(11) 0.0039(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 Ru4 C1 2.160(3) . ? Ru4 C43 2.193(3) . ? Ru4 B10 2.203(4) . ? Ru4 C44 2.206(3) . ? Ru4 B6 2.216(3) . ? Ru4 C45 2.228(3) . ? Ru4 C42 2.233(4) . ? Ru4 C41 2.234(4) . ? Ru4 C46 2.238(3) . ? Ru4 B7 2.268(3) . ? Ru4 B3 2.296(5) . ? Ru4 B2 2.296(3) . ? Ru4A B5 1.61(3) . ? Ru4A H9 1.77(5) . ? Ru4A H11C 1.16(3) . ? C1 C11 1.504(4) . ? C1 B3 1.536(5) . ? C1 B2 1.550(4) . ? C1 B5 1.761(4) . ? B2 B9 1.793(5) . ? B2 B6 1.805(5) . ? B2 B5 2.005(5) . ? B2 H2C 1.076(18) . ? B3 B7 1.797(6) . ? B3 B8 1.806(7) . ? B3 B5 2.009(5) . ? B3 H3C 1.095(19) . ? B5 B11 1.769(6) . ? B5 B9 1.864(5) . ? B5 B8 1.920(7) . ? B5 H5C 1.092(18) . ? B6 C12 1.696(4) . ? B6 B9 1.768(5) . ? B6 B10 1.788(5) . ? B6 H6C 1.095(18) . ? B7 B13 1.746(6) . ? B7 B8 1.766(6) . ? B7 B10 1.787(7) . ? B7 H7C 1.114(18) . ? B8 B11 1.713(6) . ? B8 B13 1.733(5) . ? B8 H8C 1.105(19) . ? B9 C12 1.664(5) . ? B9 B11 1.730(4) . ? B9 H9 1.09(4) . ? B10 C12 1.712(5) . ? B10 B13 1.755(6) . ? B10 H10C 1.08(4) . ? B11 C12 1.708(5) . ? B11 B13 1.755(5) . ? B11 H11C 1.099(18) . ? C12 C120 1.519(4) . ? C12 B13 1.661(6) . ? B13 H13C 1.126(18) . ? C11 H11A 0.9800 . ? C11 H11B 0.9800 . ? C11 H11D 0.9800 . ? C41 C42 1.377(4) . ? C41 C46 1.411(6) . ? C41 H41 0.9500 . ? C42 C43 1.394(5) . ? C42 H42 0.9500 . ? C43 C44 1.381(5) . ? C43 H43 0.9500 . ? C44 C45 1.408(7) . ? C44 H44 0.9500 . ? C45 C46 1.420(6) . ? C45 H45 0.9500 . ? C46 H46 0.9500 . ? C120 H12A 0.9800 . ? C120 H12B 0.9800 . ? C120 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 C1 Ru4 C43 154.23(12) . . ? C1 Ru4 B10 104.36(13) . . ? C43 Ru4 B10 91.84(15) . . ? C1 Ru4 C44 158.92(15) . . ? C43 Ru4 C44 36.57(14) . . ? B10 Ru4 C44 89.28(13) . . ? C1 Ru4 B6 83.02(16) . . ? C43 Ru4 B6 93.83(14) . . ? B10 Ru4 B6 47.72(14) . . ? C44 Ru4 B6 117.84(16) . . ? C1 Ru4 C45 121.92(14) . . ? C43 Ru4 C45 66.28(14) . . ? B10 Ru4 C45 114.16(15) . . ? C44 Ru4 C45 37.02(19) . . ? B6 Ru4 C45 154.47(15) . . ? C1 Ru4 C42 118.00(12) . . ? C43 Ru4 C42 36.70(14) . . ? B10 Ru4 C42 120.29(17) . . ? C44 Ru4 C42 65.61(12) . . ? B6 Ru4 C42 96.36(13) . . ? C45 Ru4 C42 77.45(13) . . ? C1 Ru4 C41 94.03(13) . . ? C43 Ru4 C41 65.90(14) . . ? B10 Ru4 C41 156.11(18) . . ? C44 Ru4 C41 77.95(13) . . ? B6 Ru4 C41 121.81(13) . . ? C45 Ru4 C41 66.14(14) . . ? C42 Ru4 C41 35.90(12) . . ? C1 Ru4 C46 95.14(14) . . ? C43 Ru4 C46 78.53(15) . . ? B10 Ru4 C46 151.10(15) . . ? C44 Ru4 C46 66.73(15) . . ? B6 Ru4 C46 158.51(13) . . ? C45 Ru4 C46 37.08(16) . . ? C42 Ru4 C46 65.53(14) . . ? C41 Ru4 C46 36.78(15) . . ? C1 Ru4 B7 82.42(12) . . ? C43 Ru4 B7 122.84(14) . . ? B10 Ru4 B7 47.10(18) . . ? C44 Ru4 B7 95.95(11) . . ? B6 Ru4 B7 84.21(12) . . ? C45 Ru4 B7 93.22(11) . . ? C42 Ru4 B7 159.53(14) . . ? C41 Ru4 B7 153.27(15) . . ? C46 Ru4 B7 116.87(14) . . ? C1 Ru4 B3 40.19(14) . . ? C43 Ru4 B3 164.16(14) . . ? B10 Ru4 B3 85.71(13) . . ? C44 Ru4 B3 127.64(14) . . ? B6 Ru4 B3 96.04(14) . . ? C45 Ru4 B3 100.49(14) . . ? C42 Ru4 B3 152.71(17) . . ? C41 Ru4 B3 118.09(18) . . ? C46 Ru4 B3 96.19(15) . . ? B7 Ru4 B3 46.39(17) . . ? C1 Ru4 B2 40.56(12) . . ? C43 Ru4 B2 122.87(12) . . ? B10 Ru4 B2 86.92(13) . . ? C44 Ru4 B2 158.97(13) . . ? B6 Ru4 B2 47.13(13) . . ? C45 Ru4 B2 157.69(15) . . ? C42 Ru4 B2 98.77(12) . . ? C41 Ru4 B2 97.76(13) . . ? C46 Ru4 B2 121.26(14) . . ? B7 Ru4 B2 96.54(11) . . ? B3 Ru4 B2 72.69(13) . . ? B5 Ru4A H9 103.4(16) . . ? B5 Ru4A H11C 118(4) . . ? H9 Ru4A H11C 124(3) . . ? C11 C1 B3 118.8(3) . . ? C11 C1 B2 117.4(2) . . ? B3 C1 B2 123.7(3) . . ? C11 C1 B5 122.7(3) . . ? B3 C1 B5 74.7(2) . . ? B2 C1 B5 74.2(2) . . ? C11 C1 Ru4 126.2(2) . . ? B3 C1 Ru4 74.7(2) . . ? B2 C1 Ru4 74.43(16) . . ? B5 C1 Ru4 111.06(19) . . ? C1 B2 B9 114.1(2) . . ? C1 B2 B6 119.5(2) . . ? B9 B2 B6 58.84(18) . . ? C1 B2 B5 57.71(18) . . ? B9 B2 B5 58.44(17) . . ? B6 B2 B5 99.6(2) . . ? C1 B2 Ru4 65.01(15) . . ? B9 B2 Ru4 109.98(18) . . ? B6 B2 Ru4 64.12(14) . . ? B5 B2 Ru4 97.56(16) . . ? C1 B2 H2C 112(2) . . ? B9 B2 H2C 121(2) . . ? B6 B2 H2C 121(2) . . ? B5 B2 H2C 132(2) . . ? Ru4 B2 H2C 122(2) . . ? C1 B3 B7 122.0(3) . . ? C1 B3 B8 116.3(3) . . ? B7 B3 B8 58.7(2) . . ? C1 B3 B5 57.7(2) . . ? B7 B3 B5 100.8(3) . . ? B8 B3 B5 60.1(2) . . ? C1 B3 Ru4 65.2(2) . . ? B7 B3 Ru4 65.99(18) . . ? B8 B3 Ru4 111.8(3) . . ? B5 B3 Ru4 97.45(19) . . ? C1 B3 H3C 117(3) . . ? B7 B3 H3C 117(3) . . ? B8 B3 H3C 111(3) . . ? B5 B3 H3C 129(3) . . ? Ru4 B3 H3C 128(3) . . ? Ru4A B5 C1 139.2(10) . . ? Ru4A B5 B11 22.3(4) . . ? C1 B5 B11 134.4(2) . . ? Ru4A B5 B9 42.0(8) . . ? C1 B5 B9 101.5(2) . . ? B11 B5 B9 56.81(19) . . ? Ru4A B5 B8 77.5(5) . . ? C1 B5 B8 101.0(2) . . ? B11 B5 B8 55.2(2) . . ? B9 B5 B8 103.0(2) . . ? Ru4A B5 B2 96.7(9) . . ? C1 B5 B2 48.05(16) . . ? B11 B5 B2 105.9(2) . . ? B9 B5 B2 55.08(17) . . ? B8 B5 B2 119.6(2) . . ? Ru4A B5 B3 124.1(6) . . ? C1 B5 B3 47.52(19) . . ? B11 B5 B3 103.8(2) . . ? B9 B5 B3 118.4(2) . . ? B8 B5 B3 54.7(2) . . ? B2 B5 B3 85.33(19) . . ? Ru4A B5 H5C 108(2) . . ? C1 B5 H5C 109(2) . . ? B11 B5 H5C 116(2) . . ? B9 B5 H5C 124(2) . . ? B8 B5 H5C 115(2) . . ? B2 B5 H5C 124(2) . . ? B3 B5 H5C 117(2) . . ? C12 B6 B9 57.38(19) . . ? C12 B6 B10 58.79(19) . . ? B9 B6 B10 106.6(2) . . ? C12 B6 B2 110.6(2) . . ? B9 B6 B2 60.2(2) . . ? B10 B6 B2 119.0(3) . . ? C12 B6 Ru4 114.24(18) . . ? B9 B6 Ru4 114.6(2) . . ? B10 B6 Ru4 65.75(17) . . ? B2 B6 Ru4 68.75(14) . . ? C12 B6 H6C 113(2) . . ? B9 B6 H6C 118(2) . . ? B10 B6 H6C 118(2) . . ? B2 B6 H6C 120(2) . . ? Ru4 B6 H6C 122(2) . . ? B13 B7 B8 59.16(18) . . ? B13 B7 B10 59.6(2) . . ? B8 B7 B10 107.3(3) . . ? B13 B7 B3 113.0(2) . . ? B8 B7 B3 60.9(3) . . ? B10 B7 B3 117.24(19) . . ? B13 B7 Ru4 115.3(2) . . ? B8 B7 Ru4 114.7(2) . . ? B10 B7 Ru4 64.55(17) . . ? B3 B7 Ru4 67.62(18) . . ? B13 B7 H7C 118.2(19) . . ? B8 B7 H7C 118.7(19) . . ? B10 B7 H7C 122(2) . . ? B3 B7 H7C 115(2) . . ? Ru4 B7 H7C 117.8(18) . . ? B11 B8 B13 61.2(3) . . ? B11 B8 B7 108.2(3) . . ? B13 B8 B7 59.8(3) . . ? B11 B8 B3 115.5(3) . . ? B13 B8 B3 113.2(4) . . ? B7 B8 B3 60.4(2) . . ? B11 B8 B5 57.9(2) . . ? B13 B8 B5 106.0(3) . . ? B7 B8 B5 105.6(3) . . ? B3 B8 B5 65.2(2) . . ? B11 B8 H8C 119(2) . . ? B13 B8 H8C 129(2) . . ? B7 B8 H8C 128(2) . . ? B3 B8 H8C 111(2) . . ? B5 B8 H8C 116(2) . . ? C12 B9 B11 60.4(2) . . ? C12 B9 B6 59.15(17) . . ? B11 B9 B6 108.7(2) . . ? C12 B9 B2 112.7(2) . . ? B11 B9 B2 117.7(2) . . ? B6 B9 B2 60.92(18) . . ? C12 B9 B5 105.2(2) . . ? B11 B9 B5 58.8(2) . . ? B6 B9 B5 106.7(2) . . ? B2 B9 B5 66.48(18) . . ? C12 B9 H9 115(2) . . ? B11 B9 H9 112(2) . . ? B6 B9 H9 125(2) . . ? B2 B9 H9 123(2) . . ? B5 B9 H9 126(2) . . ? C12 B10 B13 57.2(2) . . ? C12 B10 B7 105.0(3) . . ? B13 B10 B7 59.0(2) . . ? C12 B10 B6 57.9(2) . . ? B13 B10 B6 107.7(3) . . ? B7 B10 B6 114.5(3) . . ? C12 B10 Ru4 114.2(2) . . ? B13 B10 Ru4 118.1(3) . . ? B7 B10 Ru4 68.34(18) . . ? B6 B10 Ru4 66.53(18) . . ? C12 B10 H10C 113(3) . . ? B13 B10 H10C 117(3) . . ? B7 B10 H10C 129(3) . . ? B6 B10 H10C 114(3) . . ? Ru4 B10 H10C 121(3) . . ? C12 B11 B8 107.3(2) . . ? C12 B11 B9 57.9(2) . . ? B8 B11 B9 118.6(3) . . ? C12 B11 B13 57.3(2) . . ? B8 B11 B13 60.0(2) . . ? B9 B11 B13 108.5(3) . . ? C12 B11 B5 107.5(2) . . ? B8 B11 B5 66.9(3) . . ? B9 B11 B5 64.37(19) . . ? B13 B11 B5 111.9(2) . . ? C12 B11 H11C 130(2) . . ? B8 B11 H11C 117(2) . . ? B9 B11 H11C 113.8(17) . . ? B13 B11 H11C 129.4(18) . . ? B5 B11 H11C 111(2) . . ? C120 C12 B13 114.4(3) . . ? C120 C12 B9 118.3(2) . . ? B13 C12 B9 116.6(2) . . ? C120 C12 B6 118.0(2) . . ? B13 C12 B6 116.9(2) . . ? B9 C12 B6 63.5(2) . . ? C120 C12 B11 119.9(2) . . ? B13 C12 B11 62.8(2) . . ? B9 C12 B11 61.71(18) . . ? B6 C12 B11 113.2(2) . . ? C120 C12 B10 117.7(3) . . ? B13 C12 B10 62.7(2) . . ? B9 C12 B10 115.2(3) . . ? B6 C12 B10 63.3(2) . . ? B11 C12 B10 112.0(3) . . ? C12 B13 B8 108.5(4) . . ? C12 B13 B7 109.1(3) . . ? B8 B13 B7 61.0(3) . . ? C12 B13 B11 59.9(2) . . ? B8 B13 B11 58.8(3) . . ? B7 B13 B11 107.2(3) . . ? C12 B13 B10 60.1(2) . . ? B8 B13 B10 110.2(4) . . ? B7 B13 B10 61.4(2) . . ? B11 B13 B10 107.7(3) . . ? C12 B13 H13C 114(2) . . ? B8 B13 H13C 126(2) . . ? B7 B13 H13C 128(2) . . ? B11 B13 H13C 119(2) . . ? B10 B13 H13C 120(2) . . ? C1 C11 H11A 109.5 . . ? C1 C11 H11B 109.5 . . ? C1 C11 H11D 109.5 . . ? C42 C41 C46 120.5(4) . . ? C42 C41 Ru4 72.0(3) . . ? C46 C41 Ru4 71.8(2) . . ? C42 C41 H41 119.8 . . ? C46 C41 H41 119.8 . . ? Ru4 C41 H41 128.8 . . ? C41 C42 C43 120.7(4) . . ? C41 C42 Ru4 72.1(3) . . ? C43 C42 Ru4 70.1(2) . . ? C41 C42 H42 119.6 . . ? C43 C42 H42 119.6 . . ? Ru4 C42 H42 130.9 . . ? C44 C43 C42 120.2(3) . . ? C44 C43 Ru4 72.22(19) . . ? C42 C43 Ru4 73.2(2) . . ? C44 C43 H43 119.9 . . ? C42 C43 H43 119.9 . . ? Ru4 C43 H43 126.6 . . ? C43 C44 C45 120.2(3) . . ? C43 C44 Ru4 71.21(18) . . ? C45 C44 Ru4 72.3(2) . . ? C43 C44 H44 119.9 . . ? C45 C44 H44 119.9 . . ? Ru4 C44 H44 128.9 . . ? C44 C45 C46 119.6(3) . . ? C44 C45 Ru4 70.6(2) . . ? C46 C45 Ru4 71.85(19) . . ? C44 C45 H45 120.2 . . ? C46 C45 H45 120.2 . . ? Ru4 C45 H45 129.7 . . ? C41 C46 C45 118.7(3) . . ? C41 C46 Ru4 71.5(2) . . ? C45 C46 Ru4 71.07(19) . . ? C41 C46 H46 120.7 . . ? C45 C46 H46 120.7 . . ? Ru4 C46 H46 129.0 . . ? _diffrn_measured_fraction_theta_max 0.990 _diffrn_reflns_theta_full 36.58 _diffrn_measured_fraction_theta_full 0.990 _refine_diff_density_max 2.805 _refine_diff_density_min -1.250 _refine_diff_density_rms 0.114