Supplementary Material (ESI) for Dalton Transactions This journal is © The Royal Society of Chemistry 2005 data_global _journal_coden_Cambridge 222 _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_journal 'Dalton Trans.' _publ_requested_coeditor_name ? _publ_section_title ; Synthetic, spectroscopic, computational and structural studies of some 13-vertex carbaruthenaboranes. ; # 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 'Burke, Anthony' ; Department of Chemistry Heriot-Watt University Edinburgh EH14 4AS UK ; 'Ellis, David' ; Department of Chemistry Heriot-Watt University Edinburgh EH14 4AS UK ; 'Ferrier, Daniel' ; Department of Chemistry Heriot-Watt University Edinburgh EH14 4AS UK ; 'Ormsby, Daniel' ; Department of Chemistry, Imperial College of Science, Technology & Medicine, London SW7 2AY UK ; 'Rosair, Georgina M.' ; Department of Chemistry Heriot-Watt University Edinburgh EH14 4AS UK ; 'Welch, Alan J.' ; Department of Chemistry Heriot-Watt University Edinburgh EH14 4AS UK ; #====================================================== data_1alpha _database_code_depnum_ccdc_archive 'CCDC 261238' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C12 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 14.299(4) _cell_length_b 17.537(2) _cell_length_c 15.437(2) _cell_angle_alpha 90.00 _cell_angle_beta 114.52(2) _cell_angle_gamma 90.00 _cell_volume 3521.9(12) _cell_formula_units_Z 8 _cell_measurement_temperature 160(2) _cell_measurement_reflns_used 28 _cell_measurement_theta_min 4.51 _cell_measurement_theta_max 12.51 _exptl_crystal_description plate _exptl_crystal_colour yellow _exptl_crystal_size_max 0.82 _exptl_crystal_size_mid 0.64 _exptl_crystal_size_min 0.24 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.431 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1536 _exptl_absorpt_coefficient_mu 0.877 _exptl_absorpt_correction_type psi-scan _exptl_absorpt_correction_T_min 0.5743 _exptl_absorpt_correction_T_max 0.9321 _exptl_absorpt_process_details 'North et al., 1968' _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 3 _diffrn_standards_interval_count 97 _diffrn_standards_interval_time ? _diffrn_standards_decay_% none _diffrn_reflns_number 6725 _diffrn_reflns_av_R_equivalents 0.0415 _diffrn_reflns_av_sigmaI/netI 0.0362 _diffrn_reflns_limit_h_min -1 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -1 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_theta_min 1.86 _diffrn_reflns_theta_max 25.00 _reflns_number_total 5642 _reflns_number_gt 5340 _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^)+(0.0431P)^2^+5.2550P] 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 5642 _refine_ls_number_parameters 506 _refine_ls_number_restraints 11 _refine_ls_R_factor_all 0.0342 _refine_ls_R_factor_gt 0.0324 _refine_ls_wR_factor_ref 0.0858 _refine_ls_wR_factor_gt 0.0841 _refine_ls_goodness_of_fit_ref 1.034 _refine_ls_restrained_S_all 1.034 _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 Ru4A Ru 0.269458(17) 0.447392(12) 0.043542(14) 0.01138(8) Uani 1 1 d . . . C1A C 0.3218(2) 0.39739(19) -0.0542(2) 0.0187(6) Uani 1 1 d . . . H1C H 0.386(3) 0.3720(18) -0.037(2) 0.009(7) Uiso 1 1 d . . . B2A B 0.3347(3) 0.4843(2) -0.0611(2) 0.0180(7) Uani 1 1 d . . . H2C H 0.409(2) 0.5096(17) -0.042(2) 0.008(7) Uiso 1 1 d . . . B3A B 0.2202(3) 0.35418(19) -0.0751(2) 0.0183(7) Uani 1 1 d . . . H3C H 0.226(3) 0.295(2) -0.064(2) 0.024(9) Uiso 1 1 d . . . B5A B 0.2454(3) 0.4156(2) -0.1733(2) 0.0191(7) Uani 1 1 d D . . H5C H 0.277(2) 0.3893(17) -0.219(2) 0.018(8) Uiso 1 1 d D . . C6A C 0.2359(2) 0.54245(17) -0.0652(2) 0.0173(6) Uani 1 1 d . . . H6C H 0.262(3) 0.589(2) -0.036(2) 0.019(8) Uiso 1 1 d . . . B7A B 0.1141(3) 0.4080(2) -0.0691(2) 0.0173(7) Uani 1 1 d D . . H7C H 0.061(2) 0.3782(18) -0.044(2) 0.020(8) Uiso 1 1 d D . . B8A B 0.1143(3) 0.3859(2) -0.1814(2) 0.0174(7) Uani 1 1 d D . . H8C H 0.073(3) 0.3373(15) -0.226(2) 0.031(10) Uiso 1 1 d D . . B9A B 0.2396(3) 0.5242(2) -0.1707(2) 0.0209(7) Uani 1 1 d D . . H9C H 0.280(3) 0.5632(18) -0.199(3) 0.034(10) Uiso 1 1 d D . . B10A B 0.1285(3) 0.51017(19) -0.0550(2) 0.0177(7) Uani 1 1 d . . . H10C H 0.091(3) 0.545(2) -0.019(3) 0.035(11) Uiso 1 1 d . . . B11A B 0.1306(3) 0.4697(2) -0.2341(2) 0.0193(7) Uani 1 1 d . . . H11C H 0.101(3) 0.4729(19) -0.309(2) 0.020(8) Uiso 1 1 d . . . B12A B 0.1255(3) 0.5500(2) -0.1641(2) 0.0213(7) Uani 1 1 d . . . H12C H 0.097(3) 0.606(2) -0.187(3) 0.033(10) Uiso 1 1 d . . . B13A B 0.0523(3) 0.4682(2) -0.1685(2) 0.0207(7) Uani 1 1 d . . . H13C H -0.033(3) 0.473(2) -0.203(3) 0.036(10) Uiso 1 1 d . . . C40A C 0.4026(2) 0.49687(18) 0.17279(19) 0.0203(6) Uani 1 1 d . . . C41A C 0.3070(2) 0.52261(17) 0.1686(2) 0.0197(6) Uani 1 1 d . . . H41A H 0.2899 0.5781 0.1581 0.024 Uiso 1 1 calc R . . C42A C 0.2297(2) 0.47067(17) 0.16587(19) 0.0179(6) Uani 1 1 d . . . H42A H 0.1597 0.4907 0.1531 0.021 Uiso 1 1 calc R . . C43A C 0.2441(2) 0.39074(17) 0.16368(19) 0.0176(6) Uani 1 1 d . . . C44A C 0.3375(3) 0.36523(18) 0.1612(2) 0.0207(6) Uani 1 1 d . . . H44A H 0.3441 0.3106 0.1462 0.025 Uiso 1 1 calc R . . C45A C 0.4156(2) 0.41760(19) 0.16722(19) 0.0213(7) Uani 1 1 d . . . H45A H 0.4749 0.3988 0.1548 0.026 Uiso 1 1 calc R . . C46A C 0.4866(3) 0.5522(2) 0.1802(2) 0.0291(8) Uani 1 1 d . . . H46A H 0.4559 0.5973 0.1413 0.044 Uiso 1 1 calc R . . H46B H 0.5336 0.5276 0.1573 0.044 Uiso 1 1 calc R . . H46C H 0.5246 0.5675 0.2467 0.044 Uiso 1 1 calc R . . C47A C 0.1609(3) 0.33709(18) 0.1633(2) 0.0209(6) Uani 1 1 d . . . H47A H 0.0931 0.3581 0.1184 0.025 Uiso 1 1 calc R . . C48A C 0.1704(3) 0.25660(19) 0.1311(3) 0.0325(8) Uani 1 1 d . . . H48A H 0.1692 0.2584 0.0672 0.049 Uiso 1 1 calc R . . H48B H 0.1127 0.2256 0.1297 0.049 Uiso 1 1 calc R . . H48C H 0.2352 0.2340 0.1755 0.049 Uiso 1 1 calc R . . C49A C 0.1630(3) 0.3365(2) 0.2636(3) 0.0388(9) Uani 1 1 d . . . H49A H 0.1094 0.3023 0.2646 0.058 Uiso 1 1 calc R . . H49B H 0.1506 0.3882 0.2805 0.058 Uiso 1 1 calc R . . H49C H 0.2303 0.3188 0.3095 0.058 Uiso 1 1 calc R . . Ru4B Ru 0.265903(18) 0.854901(13) 0.005908(16) 0.01472(9) Uani 1 1 d . . . C1B C 0.4032(4) 0.8048(3) 0.1145(3) 0.0071(10) Uiso 0.50 1 d PD . . H1D H 0.425(2) 0.8007(17) 0.1866(13) 0.008 Uiso 1 1 d D . . B2B B 0.3563(3) 0.7435(2) 0.0391(3) 0.0274(8) Uani 1 1 d D . . H2D H 0.331(3) 0.6999(17) 0.075(2) 0.033 Uiso 1 1 d D . . B2BB B 0.4237(9) 0.9144(6) 0.0371(10) 0.006(2) Uiso 0.25 1 d P . . B1BB B 0.3377(11) 0.9212(7) -0.0748(10) 0.007(2) Uiso 0.25 1 d P . . C2BB C 0.4341(4) 0.8839(3) 0.0917(4) 0.0137(11) Uiso 0.50 1 d P . . H2DB H 0.467(3) 0.9407(18) 0.139(2) 0.016 Uiso 1 1 d . . . B3B B 0.3902(4) 0.9113(2) -0.0232(4) 0.0355(11) Uani 1 1 d D . . H3D H 0.339(3) 0.954(2) -0.065(3) 0.043 Uiso 1 1 d D . . B3BB B 0.4348(7) 0.8280(5) 0.0913(6) 0.0288(17) Uiso 0.50 1 d P . . B5B B 0.4953(3) 0.7708(3) 0.0693(3) 0.0395(11) Uani 1 1 d . . . H5D H 0.554(4) 0.739(2) 0.122(3) 0.047 Uiso 1 1 d . . . C6B C 0.2898(3) 0.7621(2) -0.0871(3) 0.0331(8) Uani 1 1 d . . . H6D H 0.214(3) 0.720(2) -0.139(3) 0.040 Uiso 1 1 d . . . B8B B 0.4136(3) 0.7196(2) -0.0407(3) 0.0303(9) Uani 1 1 d . . . H8D H 0.420(3) 0.659(2) -0.052(3) 0.036 Uiso 1 1 d . . . B9B B 0.5152(4) 0.8669(3) 0.0310(4) 0.0501(14) Uani 1 1 d . . . H9D H 0.585(4) 0.899(3) 0.068(3) 0.060 Uiso 1 1 d . . . B10B B 0.3009(4) 0.8591(3) -0.1234(3) 0.0351(10) Uani 1 1 d D . . H10D H 0.242(3) 0.885(2) -0.185(2) 0.042 Uiso 1 1 d D . . B11B B 0.5039(3) 0.7880(2) -0.0406(3) 0.0255(8) Uani 1 1 d D . . H11D H 0.573(2) 0.770(2) -0.049(3) 0.031 Uiso 1 1 d D . . B12B B 0.3792(3) 0.7844(3) -0.1359(3) 0.0317(9) Uani 1 1 d D . . H12D H 0.362(3) 0.766(2) -0.2080(16) 0.038 Uiso 1 1 d D . . B13B B 0.4396(3) 0.8749(3) -0.0918(3) 0.0323(9) Uani 1 1 d D . . H13D H 0.458(3) 0.9158(18) -0.137(2) 0.039 Uiso 1 1 d D . . C40B C 0.1407(3) 0.80355(19) 0.0387(3) 0.0256(7) Uani 1 1 d . . . C41B C 0.0997(2) 0.8313(2) -0.0566(2) 0.0242(7) Uani 1 1 d . . . H41B H 0.0701 0.7944 -0.1106 0.029 Uiso 1 1 calc R . . C42B C 0.1140(2) 0.90826(19) -0.0754(2) 0.0215(7) Uani 1 1 d . . . H42B H 0.0956 0.9239 -0.1428 0.026 Uiso 1 1 calc R . . C43B C 0.1701(2) 0.96016(17) -0.0013(2) 0.0161(6) Uani 1 1 d . . . C44B C 0.2122(2) 0.93169(18) 0.0930(2) 0.0190(6) Uani 1 1 d . . . H44B H 0.2639 0.9632 0.1448 0.023 Uiso 1 1 calc R . . C45B C 0.1970(3) 0.85525(18) 0.1120(2) 0.0293(8) Uani 1 1 d . . . H45B H 0.2386 0.8346 0.1771 0.035 Uiso 1 1 calc R . . C46B C 0.1236(3) 0.7226(2) 0.0604(3) 0.0412(10) Uani 1 1 d . . . H46D H 0.1822 0.7055 0.1179 0.062 Uiso 1 1 calc R . . H46E H 0.1170 0.6898 0.0067 0.062 Uiso 1 1 calc R . . H46F H 0.0606 0.7196 0.0708 0.062 Uiso 1 1 calc R . . C47B C 0.1826(3) 1.04200(18) -0.0249(2) 0.0244(7) Uani 1 1 d . . . H47B H 0.1951 1.0419 -0.0840 0.029 Uiso 1 1 calc R . . C48B C 0.0822(3) 1.0850(2) -0.0473(3) 0.0378(9) Uani 1 1 d . . . H48D H 0.0270 1.0619 -0.1029 0.057 Uiso 1 1 calc R . . H48E H 0.0906 1.1385 -0.0610 0.057 Uiso 1 1 calc R . . H48F H 0.0646 1.0822 0.0076 0.057 Uiso 1 1 calc R . . C49B C 0.2726(3) 1.0832(2) 0.0524(3) 0.0323(8) Uani 1 1 d . . . H49D H 0.3363 1.0550 0.0656 0.048 Uiso 1 1 calc R . . H49E H 0.2609 1.0863 0.1105 0.048 Uiso 1 1 calc R . . H49F H 0.2784 1.1348 0.0306 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 Ru4A 0.01003(14) 0.01435(14) 0.01070(13) -0.00173(8) 0.00522(10) 0.00027(8) C1A 0.0126(15) 0.0308(17) 0.0128(13) -0.0020(12) 0.0054(11) 0.0074(13) B2A 0.0132(17) 0.0300(19) 0.0139(15) 0.0000(13) 0.0088(13) -0.0036(14) B3A 0.0223(19) 0.0169(17) 0.0143(15) -0.0039(12) 0.0063(14) 0.0044(13) B5A 0.0161(17) 0.0288(19) 0.0122(14) -0.0037(13) 0.0058(13) -0.0009(14) C6A 0.0167(16) 0.0170(15) 0.0173(14) 0.0000(12) 0.0061(12) -0.0022(12) B7A 0.0166(17) 0.0206(17) 0.0162(15) -0.0027(13) 0.0083(13) -0.0016(13) B8A 0.0144(17) 0.0224(18) 0.0142(15) -0.0048(13) 0.0048(13) -0.0039(13) B9A 0.0210(19) 0.0264(19) 0.0147(15) 0.0025(14) 0.0066(14) -0.0042(14) B10A 0.0145(17) 0.0187(16) 0.0186(16) -0.0032(13) 0.0056(13) 0.0015(13) B11A 0.0156(17) 0.0266(18) 0.0138(15) 0.0004(13) 0.0042(13) -0.0022(14) B12A 0.0184(19) 0.0210(18) 0.0184(16) 0.0016(13) 0.0015(14) 0.0018(14) B13A 0.0132(17) 0.0286(18) 0.0185(16) -0.0026(14) 0.0049(14) 0.0000(14) C40A 0.0193(16) 0.0313(17) 0.0093(13) -0.0038(12) 0.0050(12) -0.0065(13) C41A 0.0259(17) 0.0196(15) 0.0157(14) -0.0057(11) 0.0108(13) -0.0053(12) C42A 0.0214(16) 0.0219(15) 0.0124(13) -0.0047(12) 0.0092(12) -0.0030(13) C43A 0.0217(16) 0.0223(16) 0.0103(12) 0.0013(11) 0.0082(12) -0.0004(12) C44A 0.0241(17) 0.0231(15) 0.0136(13) 0.0037(12) 0.0066(12) 0.0053(13) C45A 0.0138(15) 0.0374(19) 0.0100(13) 0.0005(12) 0.0021(11) 0.0025(13) C46A 0.0223(18) 0.043(2) 0.0225(16) -0.0081(14) 0.0103(14) -0.0152(15) C47A 0.0235(17) 0.0219(15) 0.0195(14) 0.0012(12) 0.0112(13) -0.0044(13) C48A 0.044(2) 0.0235(17) 0.0382(19) -0.0026(15) 0.0249(18) -0.0083(15) C49A 0.055(3) 0.043(2) 0.0305(18) -0.0042(16) 0.0292(19) -0.0168(19) Ru4B 0.01075(15) 0.01520(14) 0.01743(13) -0.00407(8) 0.00509(10) -0.00093(8) B2B 0.021(2) 0.0264(19) 0.032(2) -0.0026(16) 0.0077(16) 0.0052(15) B3B 0.044(3) 0.026(2) 0.052(4) -0.001(2) 0.035(3) -0.0064(19) B5B 0.0138(19) 0.063(3) 0.039(2) 0.024(2) 0.0075(18) 0.0015(19) C6B 0.028(2) 0.036(2) 0.039(2) -0.0108(16) 0.0176(16) -0.0025(15) B8B 0.026(2) 0.0216(19) 0.050(2) -0.0090(17) 0.0227(19) -0.0026(15) B9B 0.023(2) 0.073(3) 0.061(3) -0.042(3) 0.025(2) -0.020(2) B10B 0.032(2) 0.043(3) 0.039(2) 0.0061(19) 0.025(2) 0.0067(18) B11B 0.0198(19) 0.0269(19) 0.036(2) -0.0016(16) 0.0174(16) -0.0004(15) B12B 0.026(2) 0.047(2) 0.0278(19) -0.0128(17) 0.0178(17) -0.0035(18) B13B 0.028(2) 0.037(2) 0.044(2) 0.0127(19) 0.0263(19) 0.0078(18) C40B 0.0219(17) 0.0234(17) 0.0408(19) -0.0024(14) 0.0222(15) -0.0043(13) C41B 0.0101(15) 0.0286(17) 0.0337(17) -0.0091(14) 0.0088(13) -0.0055(13) C42B 0.0106(15) 0.0317(17) 0.0203(15) -0.0008(13) 0.0045(12) 0.0038(13) C43B 0.0120(14) 0.0199(15) 0.0199(14) 0.0002(12) 0.0102(12) 0.0037(11) C44B 0.0230(17) 0.0201(15) 0.0183(14) -0.0024(12) 0.0130(13) 0.0004(12) C45B 0.046(2) 0.0258(18) 0.0228(16) 0.0037(13) 0.0209(16) 0.0010(15) C46B 0.046(2) 0.0256(19) 0.064(3) 0.0037(17) 0.035(2) -0.0071(16) C47B 0.0318(19) 0.0211(16) 0.0248(16) 0.0040(12) 0.0163(15) 0.0044(13) C48B 0.035(2) 0.0240(18) 0.043(2) -0.0011(16) 0.0047(17) 0.0091(15) C49B 0.031(2) 0.0240(18) 0.048(2) -0.0013(15) 0.0231(18) -0.0047(14) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ru4A C1A 2.131(3) . ? Ru4A C44A 2.203(3) . ? Ru4A C41A 2.213(3) . ? Ru4A C42A 2.224(3) . ? Ru4A C45A 2.230(3) . ? Ru4A B10A 2.246(3) . ? Ru4A C43A 2.262(3) . ? Ru4A B2A 2.269(3) . ? Ru4A C6A 2.271(3) . ? Ru4A C40A 2.281(3) . ? Ru4A B7A 2.287(3) . ? Ru4A B3A 2.335(3) . ? C1A B2A 1.544(5) . ? C1A B3A 1.548(5) . ? C1A B5A 1.735(4) . ? C1A H1C 0.95(3) . ? B2A C6A 1.722(5) . ? B2A B9A 1.815(5) . ? B2A B5A 2.060(5) . ? B2A H2C 1.07(3) . ? B3A B8A 1.799(5) . ? B3A B7A 1.821(5) . ? B3A B5A 2.010(5) . ? B3A H3C 1.05(4) . ? B5A B11A 1.788(5) . ? B5A B8A 1.900(5) . ? B5A B9A 1.907(5) . ? B5A H5C 1.093(18) . ? C6A B9A 1.681(4) . ? C6A B12A 1.685(4) . ? C6A B10A 1.703(5) . ? C6A H6C 0.93(4) . ? B7A B13A 1.768(5) . ? B7A B8A 1.777(4) . ? B7A B10A 1.807(5) . ? B7A H7C 1.108(18) . ? B8A B11A 1.742(5) . ? B8A B13A 1.748(5) . ? B8A H8C 1.097(18) . ? B9A B12A 1.736(5) . ? B9A B11A 1.742(5) . ? B9A H9C 1.092(18) . ? B10A B13A 1.793(5) . ? B10A B12A 1.807(5) . ? B10A H10C 1.10(4) . ? B11A B13A 1.795(5) . ? B11A B12A 1.795(5) . ? B11A H11C 1.06(3) . ? B12A B13A 1.761(5) . ? B12A H12C 1.07(4) . ? B13A H13C 1.11(4) . ? C40A C45A 1.410(5) . ? C40A C41A 1.415(5) . ? C40A C46A 1.511(4) . ? C41A C42A 1.419(4) . ? C41A H41A 1.0000 . ? C42A C43A 1.419(4) . ? C42A H42A 1.0000 . ? C43A C44A 1.424(4) . ? C43A C47A 1.514(4) . ? C44A C45A 1.419(5) . ? C44A H44A 1.0000 . ? C45A H45A 1.0000 . ? C46A H46A 0.9800 . ? C46A H46B 0.9800 . ? C46A H46C 0.9800 . ? C47A C48A 1.521(4) . ? C47A C49A 1.535(4) . ? C47A H47A 1.0000 . ? C48A H48A 0.9800 . ? C48A H48B 0.9800 . ? C48A H48C 0.9800 . ? C49A H49A 0.9800 . ? C49A H49B 0.9800 . ? C49A H49C 0.9800 . ? Ru4B C1B 2.169(5) . ? Ru4B C41B 2.202(3) . ? Ru4B C42B 2.215(3) . ? Ru4B C45B 2.234(3) . ? Ru4B B3B 2.236(4) . ? Ru4B B1BB 2.241(12) . ? Ru4B C40B 2.242(3) . ? Ru4B C44B 2.251(3) . ? Ru4B B10B 2.251(4) . ? Ru4B B3BB 2.269(9) . ? Ru4B C2BB 2.270(6) . ? Ru4B C43B 2.274(3) . ? Ru4B B2B 2.280(4) . ? Ru4B C6B 2.287(4) . ? Ru4B B2BB 2.348(12) . ? C1B B3BB 0.794(8) . ? C1B B2B 1.520(6) . ? C1B C2BB 1.539(7) . ? C1B B5B 1.827(7) . ? C1B H1D 1.027(17) . ? B2B B8B 1.789(6) . ? B2B C6B 1.808(5) . ? B2B B3BB 1.831(9) . ? B2B B5B 1.905(6) . ? B2B H2D 1.093(18) . ? B2BB B3B 0.854(13) . ? B2BB C2BB 0.956(13) . ? B2BB B9B 1.587(12) . ? B2BB B1BB 1.66(2) . ? B2BB B3BB 1.706(14) . ? B2BB H2DB 1.50(3) . ? B1BB B3B 0.855(14) . ? B1BB B10B 1.303(13) . ? B1BB B13B 1.780(14) . ? B1BB H3D 0.60(4) . ? C2BB B3BB 0.980(10) . ? C2BB B3B 1.687(7) . ? C2BB B9B 1.792(7) . ? C2BB H2DB 1.21(3) . ? B3B B13B 1.628(6) . ? B3B B10B 1.794(7) . ? B3B B9B 1.806(8) . ? B3B H3D 1.063(19) . ? B3BB B5B 1.454(10) . ? B3BB B9B 1.883(10) . ? B3BB H1D 1.61(2) . ? B5B B11B 1.777(6) . ? B5B B8B 1.847(7) . ? B5B B9B 1.848(8) . ? B5B H5D 1.05(5) . ? C6B B8B 1.775(6) . ? C6B B12B 1.776(5) . ? C6B B10B 1.818(6) . ? C6B H6D 1.28(4) . ? B8B B12B 1.758(6) . ? B8B B11B 1.762(5) . ? B8B H8D 1.08(4) . ? B9B B11B 1.736(6) . ? B9B B13B 1.756(7) . ? B9B H9D 1.09(5) . ? B10B B12B 1.787(6) . ? B10B B13B 1.857(6) . ? B10B H10D 1.076(19) . ? B11B B12B 1.780(6) . ? B11B B13B 1.786(6) . ? B11B H11D 1.095(19) . ? B12B B13B 1.801(6) . ? B12B H12D 1.086(19) . ? B13B H13D 1.103(19) . ? C40B C45B 1.412(5) . ? C40B C41B 1.424(5) . ? C40B C46B 1.502(5) . ? C41B C42B 1.414(5) . ? C41B H41B 1.0000 . ? C42B C43B 1.421(4) . ? C42B H42B 1.0000 . ? C43B C44B 1.415(4) . ? C43B C47B 1.510(4) . ? C44B C45B 1.408(4) . ? C44B H44B 1.0000 . ? C45B H45B 1.0000 . ? C46B H46D 0.9800 . ? C46B H46E 0.9800 . ? C46B H46F 0.9800 . ? C47B C49B 1.526(5) . ? C47B C48B 1.529(5) . ? C47B H47B 1.0000 . ? C48B H48D 0.9800 . ? C48B H48E 0.9800 . ? C48B H48F 0.9800 . ? C49B H49D 0.9800 . ? C49B H49E 0.9800 . ? C49B H49F 0.9800 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C1A Ru4A C44A 98.62(12) . . ? C1A Ru4A C41A 146.49(12) . . ? C44A Ru4A C41A 78.84(12) . . ? C1A Ru4A C42A 164.82(12) . . ? C44A Ru4A C42A 66.49(11) . . ? C41A Ru4A C42A 37.31(11) . . ? C1A Ru4A C45A 91.72(11) . . ? C44A Ru4A C45A 37.33(12) . . ? C41A Ru4A C45A 65.85(12) . . ? C42A Ru4A C45A 78.18(11) . . ? C1A Ru4A B10A 101.66(12) . . ? C44A Ru4A B10A 147.58(13) . . ? C41A Ru4A B10A 97.09(12) . . ? C42A Ru4A B10A 90.66(12) . . ? C45A Ru4A B10A 162.45(12) . . ? C1A Ru4A C43A 128.50(12) . . ? C44A Ru4A C43A 37.16(11) . . ? C41A Ru4A C43A 67.03(11) . . ? C42A Ru4A C43A 36.87(11) . . ? C45A Ru4A C43A 66.88(11) . . ? B10A Ru4A C43A 111.51(12) . . ? C1A Ru4A B2A 40.95(13) . . ? C44A Ru4A B2A 127.02(12) . . ? C41A Ru4A B2A 115.38(12) . . ? C42A Ru4A B2A 151.34(12) . . ? C45A Ru4A B2A 99.22(12) . . ? B10A Ru4A B2A 84.04(13) . . ? C43A Ru4A B2A 164.18(12) . . ? C1A Ru4A C6A 78.89(12) . . ? C44A Ru4A C6A 167.12(12) . . ? C41A Ru4A C6A 96.18(11) . . ? C42A Ru4A C6A 116.28(11) . . ? C45A Ru4A C6A 129.81(12) . . ? B10A Ru4A C6A 44.31(12) . . ? C43A Ru4A C6A 150.66(11) . . ? B2A Ru4A C6A 44.58(12) . . ? C1A Ru4A C40A 111.40(11) . . ? C44A Ru4A C40A 66.75(12) . . ? C41A Ru4A C40A 36.68(12) . . ? C42A Ru4A C40A 66.56(11) . . ? C45A Ru4A C40A 36.40(12) . . ? B10A Ru4A C40A 126.48(12) . . ? C43A Ru4A C40A 79.02(11) . . ? B2A Ru4A C40A 94.23(11) . . ? C6A Ru4A C40A 102.18(11) . . ? C1A Ru4A B7A 81.53(12) . . ? C44A Ru4A B7A 112.73(12) . . ? C41A Ru4A B7A 130.62(12) . . ? C42A Ru4A B7A 101.03(12) . . ? C45A Ru4A B7A 148.17(13) . . ? B10A Ru4A B7A 46.97(12) . . ? C43A Ru4A B7A 93.16(11) . . ? B2A Ru4A B7A 95.81(12) . . ? C6A Ru4A B7A 79.57(12) . . ? C40A Ru4A B7A 167.06(11) . . ? C1A Ru4A B3A 40.25(12) . . ? C44A Ru4A B3A 94.30(12) . . ? C41A Ru4A B3A 170.68(12) . . ? C42A Ru4A B3A 133.97(12) . . ? C45A Ru4A B3A 112.20(12) . . ? B10A Ru4A B3A 85.30(12) . . ? C43A Ru4A B3A 103.70(11) . . ? B2A Ru4A B3A 73.77(13) . . ? C6A Ru4A B3A 91.81(11) . . ? C40A Ru4A B3A 145.37(12) . . ? B7A Ru4A B3A 46.40(12) . . ? B2A C1A B3A 126.7(3) . . ? B2A C1A B5A 77.6(2) . . ? B3A C1A B5A 75.3(2) . . ? B2A C1A Ru4A 74.33(16) . . ? B3A C1A Ru4A 76.99(17) . . ? B5A C1A Ru4A 115.0(2) . . ? B2A C1A H1C 110.7(19) . . ? B3A C1A H1C 122.6(19) . . ? B5A C1A H1C 119.8(18) . . ? Ru4A C1A H1C 124.8(18) . . ? C1A B2A C6A 117.9(3) . . ? C1A B2A B9A 112.4(3) . . ? C6A B2A B9A 56.69(18) . . ? C1A B2A B5A 55.33(18) . . ? C6A B2A B5A 95.9(2) . . ? B9A B2A B5A 58.55(18) . . ? C1A B2A Ru4A 64.73(15) . . ? C6A B2A Ru4A 67.80(15) . . ? B9A B2A Ru4A 113.8(2) . . ? B5A B2A Ru4A 97.89(17) . . ? C1A B2A H2C 121.6(16) . . ? C6A B2A H2C 117.9(16) . . ? B9A B2A H2C 111.4(16) . . ? B5A B2A H2C 131.8(16) . . ? Ru4A B2A H2C 125.4(15) . . ? C1A B3A B8A 113.7(3) . . ? C1A B3A B7A 117.7(3) . . ? B8A B3A B7A 58.80(18) . . ? C1A B3A B5A 56.58(18) . . ? B8A B3A B5A 59.53(18) . . ? B7A B3A B5A 100.0(2) . . ? C1A B3A Ru4A 62.76(15) . . ? B8A B3A Ru4A 111.41(19) . . ? B7A B3A Ru4A 65.42(14) . . ? B5A B3A Ru4A 97.24(17) . . ? C1A B3A H3C 116(2) . . ? B8A B3A H3C 115.6(19) . . ? B7A B3A H3C 121.5(19) . . ? B5A B3A H3C 128.2(19) . . ? Ru4A B3A H3C 126.3(19) . . ? C1A B5A B11A 133.7(2) . . ? C1A B5A B8A 100.9(2) . . ? B11A B5A B8A 56.27(18) . . ? C1A B5A B9A 100.1(2) . . ? B11A B5A B9A 56.15(19) . . ? B8A B5A B9A 103.0(2) . . ? C1A B5A B3A 48.16(17) . . ? B11A B5A B3A 105.5(2) . . ? B8A B5A B3A 54.69(17) . . ? B9A B5A B3A 119.8(2) . . ? C1A B5A B2A 47.06(17) . . ? B11A B5A B2A 104.2(2) . . ? B8A B5A B2A 117.8(2) . . ? B9A B5A B2A 54.28(17) . . ? B3A B5A B2A 85.51(18) . . ? C1A B5A H5C 111.1(18) . . ? B11A B5A H5C 115.1(17) . . ? B8A B5A H5C 120.6(18) . . ? B9A B5A H5C 117.9(17) . . ? B3A B5A H5C 121.1(17) . . ? B2A B5A H5C 120.8(18) . . ? B9A C6A B12A 62.1(2) . . ? B9A C6A B10A 114.7(2) . . ? B12A C6A B10A 64.4(2) . . ? B9A C6A B2A 64.4(2) . . ? B12A C6A B2A 121.7(2) . . ? B10A C6A B2A 123.8(2) . . ? B9A C6A Ru4A 119.6(2) . . ? B12A C6A Ru4A 124.0(2) . . ? B10A C6A Ru4A 67.04(15) . . ? B2A C6A Ru4A 67.63(15) . . ? B9A C6A H6C 118(2) . . ? B12A C6A H6C 114(2) . . ? B10A C6A H6C 116(2) . . ? B2A C6A H6C 110(2) . . ? Ru4A C6A H6C 111(2) . . ? B13A B7A B8A 59.09(19) . . ? B13A B7A B10A 60.21(19) . . ? B8A B7A B10A 106.7(2) . . ? B13A B7A B3A 113.1(2) . . ? B8A B7A B3A 59.96(18) . . ? B10A B7A B3A 117.6(2) . . ? B13A B7A Ru4A 117.2(2) . . ? B8A B7A Ru4A 114.4(2) . . ? B10A B7A Ru4A 65.31(15) . . ? B3A B7A Ru4A 68.18(15) . . ? B13A B7A H7C 114.4(18) . . ? B8A B7A H7C 120.7(17) . . ? B10A B7A H7C 119.0(18) . . ? B3A B7A H7C 118.4(18) . . ? Ru4A B7A H7C 117.8(17) . . ? B11A B8A B13A 61.9(2) . . ? B11A B8A B7A 109.0(2) . . ? B13A B8A B7A 60.19(19) . . ? B11A B8A B3A 117.5(2) . . ? B13A B8A B3A 115.2(2) . . ? B7A B8A B3A 61.24(19) . . ? B11A B8A B5A 58.61(19) . . ? B13A B8A B5A 107.4(2) . . ? B7A B8A B5A 106.0(2) . . ? B3A B8A B5A 65.8(2) . . ? B11A B8A H8C 120.4(19) . . ? B13A B8A H8C 123(2) . . ? B7A B8A H8C 124(2) . . ? B3A B8A H8C 111(2) . . ? B5A B8A H8C 121(2) . . ? C6A B9A B12A 59.1(2) . . ? C6A B9A B11A 105.6(2) . . ? B12A B9A B11A 62.2(2) . . ? C6A B9A B2A 58.86(18) . . ? B12A B9A B2A 113.9(2) . . ? B11A B9A B2A 117.5(3) . . ? C6A B9A B5A 103.3(2) . . ? B12A B9A B5A 108.2(2) . . ? B11A B9A B5A 58.45(19) . . ? B2A B9A B5A 67.2(2) . . ? C6A B9A H9C 120(2) . . ? B12A B9A H9C 122(2) . . ? B11A B9A H9C 128(2) . . ? B2A B9A H9C 107(2) . . ? B5A B9A H9C 126(2) . . ? C6A B10A B13A 104.6(2) . . ? C6A B10A B12A 57.28(19) . . ? B13A B10A B12A 58.58(19) . . ? C6A B10A B7A 112.4(2) . . ? B13A B10A B7A 58.81(19) . . ? B12A B10A B7A 108.3(2) . . ? C6A B10A Ru4A 68.65(15) . . ? B13A B10A Ru4A 118.1(2) . . ? B12A B10A Ru4A 119.3(2) . . ? B7A B10A Ru4A 67.72(15) . . ? C6A B10A H10C 120(2) . . ? B13A B10A H10C 120(2) . . ? B12A B10A H10C 115(2) . . ? B7A B10A H10C 124(2) . . ? Ru4A B10A H10C 115(2) . . ? B8A B11A B9A 117.6(2) . . ? B8A B11A B5A 65.1(2) . . ? B9A B11A B5A 65.4(2) . . ? B8A B11A B13A 59.2(2) . . ? B9A B11A B13A 108.3(2) . . ? B5A B11A B13A 110.4(2) . . ? B8A B11A B12A 109.5(2) . . ? B9A B11A B12A 58.7(2) . . ? B5A B11A B12A 111.0(2) . . ? B13A B11A B12A 58.8(2) . . ? B8A B11A H11C 119.0(18) . . ? B9A B11A H11C 116.5(19) . . ? B5A B11A H11C 117.8(19) . . ? B13A B11A H11C 123.9(19) . . ? B12A B11A H11C 121.4(18) . . ? C6A B12A B9A 58.86(19) . . ? C6A B12A B13A 106.8(2) . . ? B9A B12A B13A 110.1(3) . . ? C6A B12A B11A 103.1(2) . . ? B9A B12A B11A 59.1(2) . . ? B13A B12A B11A 60.60(19) . . ? C6A B12A B10A 58.28(19) . . ? B9A B12A B10A 107.1(2) . . ? B13A B12A B10A 60.33(19) . . ? B11A B12A B10A 105.4(2) . . ? C6A B12A H12C 117(2) . . ? B9A B12A H12C 118(2) . . ? B13A B12A H12C 127(2) . . ? B11A B12A H12C 129(2) . . ? B10A B12A H12C 121(2) . . ? B8A B13A B12A 110.8(2) . . ? B8A B13A B7A 60.72(19) . . ? B12A B13A B7A 112.2(2) . . ? B8A B13A B10A 108.6(2) . . ? B12A B13A B10A 61.1(2) . . ? B7A B13A B10A 60.98(19) . . ? B8A B13A B11A 58.88(19) . . ? B12A B13A B11A 60.6(2) . . ? B7A B13A B11A 107.1(2) . . ? B10A B13A B11A 106.0(2) . . ? B8A B13A H13C 121(2) . . ? B12A B13A H13C 118(2) . . ? B7A B13A H13C 121(2) . . ? B10A B13A H13C 123(2) . . ? B11A B13A H13C 123.0(19) . . ? C45A C40A C41A 117.5(3) . . ? C45A C40A C46A 121.1(3) . . ? C41A C40A C46A 121.4(3) . . ? C45A C40A Ru4A 69.82(17) . . ? C41A C40A Ru4A 69.02(16) . . ? C46A C40A Ru4A 131.2(2) . . ? C40A C41A C42A 121.5(3) . . ? C40A C41A Ru4A 74.30(17) . . ? C42A C41A Ru4A 71.79(16) . . ? C40A C41A H41A 119.0 . . ? C42A C41A H41A 119.0 . . ? Ru4A C41A H41A 119.0 . . ? C43A C42A C41A 121.1(3) . . ? C43A C42A Ru4A 73.02(16) . . ? C41A C42A Ru4A 70.90(16) . . ? C43A C42A H42A 119.0 . . ? C41A C42A H42A 119.0 . . ? Ru4A C42A H42A 119.0 . . ? C42A C43A C44A 117.2(3) . . ? C42A C43A C47A 119.5(3) . . ? C44A C43A C47A 123.3(3) . . ? C42A C43A Ru4A 70.11(16) . . ? C44A C43A Ru4A 69.17(16) . . ? C47A C43A Ru4A 131.5(2) . . ? C45A C44A C43A 121.1(3) . . ? C45A C44A Ru4A 72.36(17) . . ? C43A C44A Ru4A 73.67(17) . . ? C45A C44A H44A 119.2 . . ? C43A C44A H44A 119.2 . . ? Ru4A C44A H44A 119.2 . . ? C40A C45A C44A 121.5(3) . . ? C40A C45A Ru4A 73.78(18) . . ? C44A C45A Ru4A 70.30(17) . . ? C40A C45A H45A 118.8 . . ? C44A C45A H45A 118.8 . . ? Ru4A C45A H45A 118.8 . . ? C40A C46A H46A 109.5 . . ? C40A C46A H46B 109.5 . . ? H46A C46A H46B 109.5 . . ? C40A C46A H46C 109.5 . . ? H46A C46A H46C 109.5 . . ? H46B C46A H46C 109.5 . . ? C43A C47A C48A 113.7(3) . . ? C43A C47A C49A 108.3(3) . . ? C48A C47A C49A 110.9(3) . . ? C43A C47A H47A 107.9 . . ? C48A C47A H47A 107.9 . . ? C49A C47A H47A 107.9 . . ? C47A C48A H48A 109.5 . . ? C47A C48A H48B 109.5 . . ? H48A C48A H48B 109.5 . . ? C47A C48A H48C 109.5 . . ? H48A C48A H48C 109.5 . . ? H48B C48A H48C 109.5 . . ? C47A C49A H49A 109.5 . . ? C47A C49A H49B 109.5 . . ? H49A C49A H49B 109.5 . . ? C47A C49A H49C 109.5 . . ? H49A C49A H49C 109.5 . . ? H49B C49A H49C 109.5 . . ? C1B Ru4B C41B 136.77(17) . . ? C1B Ru4B C42B 165.79(16) . . ? C41B Ru4B C42B 37.34(12) . . ? C1B Ru4B C45B 88.18(17) . . ? C41B Ru4B C45B 66.24(13) . . ? C42B Ru4B C45B 77.71(13) . . ? C1B Ru4B B3B 78.1(2) . . ? C41B Ru4B B3B 143.01(18) . . ? C42B Ru4B B3B 111.94(17) . . ? C45B Ru4B B3B 140.81(16) . . ? C1B Ru4B B1BB 99.4(4) . . ? C41B Ru4B B1BB 121.0(4) . . ? C42B Ru4B B1BB 91.9(4) . . ? C45B Ru4B B1BB 148.1(3) . . ? C1B Ru4B C40B 102.38(17) . . ? C41B Ru4B C40B 37.37(13) . . ? C42B Ru4B C40B 67.08(12) . . ? C45B Ru4B C40B 36.77(13) . . ? B3B Ru4B C40B 177.21(14) . . ? B1BB Ru4B C40B 158.0(4) . . ? C1B Ru4B C44B 101.81(15) . . ? C41B Ru4B C44B 78.50(12) . . ? C42B Ru4B C44B 65.71(11) . . ? C45B Ru4B C44B 36.60(11) . . ? B3B Ru4B C44B 110.60(14) . . ? B1BB Ru4B C44B 111.7(3) . . ? C40B Ru4B C44B 66.62(11) . . ? C1B Ru4B B10B 103.62(18) . . ? C41B Ru4B B10B 102.39(15) . . ? C42B Ru4B B10B 90.57(14) . . ? C45B Ru4B B10B 167.83(16) . . ? B3B Ru4B B10B 47.14(19) . . ? B1BB Ru4B B10B 33.7(3) . . ? C40B Ru4B B10B 134.89(16) . . ? C44B Ru4B B10B 140.00(14) . . ? C41B Ru4B B3BB 155.5(2) . . ? C42B Ru4B B3BB 166.9(2) . . ? C45B Ru4B B3BB 105.2(2) . . ? B3B Ru4B B3BB 57.7(3) . . ? B1BB Ru4B B3BB 78.9(5) . . ? C40B Ru4B B3BB 122.8(2) . . ? C44B Ru4B B3BB 108.8(2) . . ? B10B Ru4B B3BB 87.0(2) . . ? C1B Ru4B C2BB 40.51(19) . . ? C41B Ru4B C2BB 170.90(16) . . ? C42B Ru4B C2BB 142.05(16) . . ? C45B Ru4B C2BB 104.77(17) . . ? B3B Ru4B C2BB 44.0(2) . . ? B1BB Ru4B C2BB 65.7(4) . . ? C40B Ru4B C2BB 135.26(17) . . ? C44B Ru4B C2BB 93.39(16) . . ? B10B Ru4B C2BB 86.46(19) . . ? C1B Ru4B C43B 134.47(15) . . ? C41B Ru4B C43B 67.19(12) . . ? C45B Ru4B C43B 66.01(11) . . ? B3B Ru4B C43B 98.30(14) . . ? B1BB Ru4B C43B 87.6(4) . . ? C40B Ru4B C43B 79.38(11) . . ? B10B Ru4B C43B 106.32(14) . . ? B3BB Ru4B C43B 132.2(2) . . ? C2BB Ru4B C43B 108.54(16) . . ? C41B Ru4B B2B 110.21(14) . . ? C42B Ru4B B2B 145.13(13) . . ? C45B Ru4B B2B 102.66(14) . . ? B3B Ru4B B2B 90.00(16) . . ? B1BB Ru4B B2B 102.8(4) . . ? C40B Ru4B B2B 92.10(14) . . ? C44B Ru4B B2B 132.87(13) . . ? B10B Ru4B B2B 85.05(16) . . ? B3BB Ru4B B2B 47.5(2) . . ? C2BB Ru4B B2B 72.29(17) . . ? C43B Ru4B B2B 168.61(12) . . ? C1B Ru4B C6B 82.74(17) . . ? C41B Ru4B C6B 90.38(13) . . ? C42B Ru4B C6B 108.15(13) . . ? C45B Ru4B C6B 133.49(13) . . ? B3B Ru4B C6B 81.38(15) . . ? B1BB Ru4B C6B 78.3(3) . . ? C40B Ru4B C6B 101.39(13) . . ? C44B Ru4B C6B 167.76(12) . . ? B10B Ru4B C6B 47.23(15) . . ? B3BB Ru4B C6B 79.4(2) . . ? C2BB Ru4B C6B 97.30(17) . . ? C43B Ru4B C6B 142.25(13) . . ? B2B Ru4B C6B 46.63(14) . . ? C1B Ru4B B2BB 62.4(3) . . ? C41B Ru4B B2BB 160.8(3) . . ? C42B Ru4B B2BB 124.2(3) . . ? C45B Ru4B B2BB 121.8(3) . . ? B1BB Ru4B B2BB 42.3(5) . . ? C40B Ru4B B2BB 157.2(3) . . ? C44B Ru4B B2BB 98.5(3) . . ? B10B Ru4B B2BB 67.6(4) . . ? B3BB Ru4B B2BB 43.3(4) . . ? C43B Ru4B B2BB 99.1(3) . . ? B2B Ru4B B2BB 85.8(3) . . ? C6B Ru4B B2BB 93.7(3) . . ? B3BB C1B B2B 99.8(8) . . ? B2B C1B C2BB 122.6(4) . . ? B3BB C1B B5B 50.3(7) . . ? B2B C1B B5B 68.7(3) . . ? C2BB C1B B5B 83.5(4) . . ? B3BB C1B Ru4B 86.9(7) . . ? B2B C1B Ru4B 74.0(2) . . ? C2BB C1B Ru4B 73.3(3) . . ? B5B C1B Ru4B 113.7(3) . . ? B3BB C1B H1D 123.4(19) . . ? B2B C1B H1D 128.3(17) . . ? C2BB C1B H1D 108.9(17) . . ? B5B C1B H1D 116.7(17) . . ? Ru4B C1B H1D 129.5(17) . . ? C1B B2B B8B 120.7(4) . . ? C1B B2B C6B 124.4(3) . . ? B8B B2B C6B 59.1(2) . . ? B8B B2B B3BB 96.9(4) . . ? C6B B2B B3BB 106.3(3) . . ? C1B B2B B5B 63.3(3) . . ? B8B B2B B5B 59.9(2) . . ? C6B B2B B5B 104.3(3) . . ? C1B B2B Ru4B 66.1(2) . . ? B8B B2B Ru4B 115.2(2) . . ? C6B B2B Ru4B 66.88(17) . . ? B3BB B2B Ru4B 66.0(3) . . ? B5B B2B Ru4B 106.1(2) . . ? C1B B2B H2D 104(2) . . ? B8B B2B H2D 122(2) . . ? C6B B2B H2D 123(2) . . ? B3BB B2B H2D 128(2) . . ? B5B B2B H2D 126(2) . . ? Ru4B B2B H2D 116(2) . . ? B3B B2BB C2BB 137.3(14) . . ? B3B B2BB B9B 90.3(10) . . ? C2BB B2BB B9B 85.9(9) . . ? C2BB B2BB B1BB 137.3(12) . . ? B9B B2BB B1BB 104.4(8) . . ? B3B B2BB B3BB 111.9(11) . . ? B9B B2BB B3BB 69.6(6) . . ? B1BB B2BB B3BB 116.9(9) . . ? B3B B2BB Ru4B 72.0(8) . . ? C2BB B2BB Ru4B 73.5(8) . . ? B9B B2BB Ru4B 120.0(6) . . ? B1BB B2BB Ru4B 65.4(6) . . ? B3BB B2BB Ru4B 65.9(5) . . ? B3B B2BB H2DB 164.1(17) . . ? C2BB B2BB H2DB 53.6(14) . . ? B9B B2BB H2DB 103.2(15) . . ? B1BB B2BB H2DB 151.0(15) . . ? B3BB B2BB H2DB 81.2(14) . . ? Ru4B B2BB H2DB 107.3(14) . . ? B3B B1BB B10B 110.8(13) . . ? B10B B1BB B2BB 119.2(10) . . ? B3B B1BB B13B 65.8(9) . . ? B10B B1BB B13B 72.2(6) . . ? B2BB B1BB B13B 79.8(8) . . ? B3B B1BB Ru4B 78.7(9) . . ? B10B B1BB Ru4B 73.6(6) . . ? B2BB B1BB Ru4B 72.3(7) . . ? B13B B1BB Ru4B 116.0(7) . . ? B3B B1BB H3D 92(4) . . ? B10B B1BB H3D 157(4) . . ? B2BB B1BB H3D 83(4) . . ? B13B B1BB H3D 124(5) . . ? Ru4B B1BB H3D 108(5) . . ? B2BB C2BB B3BB 123.6(10) . . ? B2BB C2BB C1B 138.7(9) . . ? B3BB C2BB B3B 106.2(6) . . ? C1B C2BB B3B 118.7(4) . . ? B2BB C2BB B9B 62.0(8) . . ? B3BB C2BB B9B 79.7(6) . . ? C1B C2BB B9B 106.2(4) . . ? B3B C2BB B9B 62.5(3) . . ? B2BB C2BB Ru4B 82.7(8) . . ? B3BB C2BB Ru4B 77.5(6) . . ? C1B C2BB Ru4B 66.2(3) . . ? B3B C2BB Ru4B 67.0(2) . . ? B9B C2BB Ru4B 114.7(3) . . ? B2BB C2BB H2DB 87.0(17) . . ? B3BB C2BB H2DB 145.6(17) . . ? C1B C2BB H2DB 133.0(16) . . ? B3B C2BB H2DB 106.3(16) . . ? B9B C2BB H2DB 105.9(16) . . ? Ru4B C2BB H2DB 126.3(16) . . ? B2BB B3B B1BB 151.7(13) . . ? B2BB B3B B13B 122.4(9) . . ? B1BB B3B B13B 85.6(9) . . ? B1BB B3B C2BB 146.8(10) . . ? B13B B3B C2BB 120.0(4) . . ? B2BB B3B B10B 148.2(9) . . ? B13B B3B B10B 65.5(3) . . ? C2BB B3B B10B 125.6(3) . . ? B2BB B3B B9B 61.5(9) . . ? B1BB B3B B9B 146.8(9) . . ? B13B B3B B9B 61.3(3) . . ? C2BB B3B B9B 61.6(3) . . ? B10B B3B B9B 113.2(3) . . ? B2BB B3B Ru4B 86.7(8) . . ? B1BB B3B Ru4B 79.3(9) . . ? B13B B3B Ru4B 123.6(3) . . ? C2BB B3B Ru4B 69.1(2) . . ? B10B B3B Ru4B 66.9(2) . . ? B9B B3B Ru4B 115.7(3) . . ? B2BB B3B H3D 123(3) . . ? B13B B3B H3D 106(2) . . ? C2BB B3B H3D 134(2) . . ? B10B B3B H3D 77(3) . . ? B9B B3B H3D 153(3) . . ? Ru4B B3B H3D 91(2) . . ? C1B B3BB C2BB 120.0(11) . . ? C1B B3BB B5B 104.8(9) . . ? C2BB B3BB B5B 134.4(9) . . ? C1B B3BB B2BB 136.1(10) . . ? B5B B3BB B2BB 116.2(7) . . ? C1B B3BB B2B 54.9(6) . . ? C2BB B3BB B2B 143.7(8) . . ? B5B B3BB B2B 69.8(4) . . ? B2BB B3BB B2B 126.0(7) . . ? C1B B3BB B9B 170.4(10) . . ? C2BB B3BB B9B 69.5(6) . . ? B5B B3BB B9B 65.8(4) . . ? B2BB B3BB B9B 52.2(5) . . ? B2B B3BB B9B 117.7(5) . . ? C1B B3BB Ru4B 72.6(7) . . ? C2BB B3BB Ru4B 77.6(6) . . ? B5B B3BB Ru4B 126.9(5) . . ? B2BB B3BB Ru4B 70.8(5) . . ? B2B B3BB Ru4B 66.6(3) . . ? B9B B3BB Ru4B 111.0(4) . . ? C2BB B3BB H1D 106.7(12) . . ? B5B B3BB H1D 107.1(12) . . ? B2BB B3BB H1D 133.4(12) . . ? B2B B3BB H1D 83.8(11) . . ? B9B B3BB H1D 149.7(12) . . ? Ru4B B3BB H1D 96.7(11) . . ? B3BB B5B B11B 112.9(4) . . ? B11B B5B C1B 130.9(3) . . ? B3BB B5B B8B 109.8(4) . . ? B11B B5B B8B 58.2(2) . . ? C1B B5B B8B 103.2(3) . . ? B3BB B5B B9B 68.3(4) . . ? B11B B5B B9B 57.2(2) . . ? C1B B5B B9B 93.2(3) . . ? B8B B5B B9B 105.8(3) . . ? B3BB B5B B2B 64.4(4) . . ? B11B B5B B2B 106.7(3) . . ? C1B B5B B2B 48.0(2) . . ? B8B B5B B2B 57.0(2) . . ? B9B B5B B2B 115.7(3) . . ? B3BB B5B H5D 123(2) . . ? B11B B5B H5D 119(2) . . ? C1B B5B H5D 110(2) . . ? B8B B5B H5D 117(2) . . ? B9B B5B H5D 123(2) . . ? B2B B5B H5D 118(2) . . ? B8B C6B B12B 59.4(2) . . ? B8B C6B B2B 59.9(2) . . ? B12B C6B B2B 110.3(3) . . ? B8B C6B B10B 108.5(3) . . ? B12B C6B B10B 59.6(2) . . ? B2B C6B B10B 115.3(3) . . ? B8B C6B Ru4B 115.4(2) . . ? B12B C6B Ru4B 115.6(2) . . ? B2B C6B Ru4B 66.48(16) . . ? B10B C6B Ru4B 65.35(17) . . ? B8B C6B H6D 116.8(18) . . ? B12B C6B H6D 115.2(18) . . ? B2B C6B H6D 120.3(18) . . ? B10B C6B H6D 120.2(18) . . ? Ru4B C6B H6D 120.0(18) . . ? B12B B8B B11B 60.7(2) . . ? B12B B8B C6B 60.3(2) . . ? B11B B8B C6B 108.7(3) . . ? B12B B8B B2B 112.0(3) . . ? B11B B8B B2B 112.6(3) . . ? C6B B8B B2B 61.0(2) . . ? B12B B8B B5B 107.8(3) . . ? B11B B8B B5B 58.9(2) . . ? C6B B8B B5B 108.1(3) . . ? B2B B8B B5B 63.2(2) . . ? B12B B8B H8D 121(2) . . ? B11B B8B H8D 124(2) . . ? C6B B8B H8D 119(2) . . ? B2B B8B H8D 116(2) . . ? B5B B8B H8D 124(2) . . ? B2BB B9B B11B 126.5(6) . . ? B2BB B9B B13B 82.5(6) . . ? B11B B9B B13B 61.5(2) . . ? B11B B9B C2BB 123.7(4) . . ? B13B B9B C2BB 108.0(4) . . ? B11B B9B B3B 103.6(3) . . ? B13B B9B B3B 54.4(3) . . ? C2BB B9B B3B 55.9(3) . . ? B2BB B9B B5B 102.7(5) . . ? B11B B9B B5B 59.4(3) . . ? B13B B9B B5B 108.1(3) . . ? C2BB B9B B5B 76.4(3) . . ? B3B B9B B5B 106.7(3) . . ? B2BB B9B B3BB 58.2(5) . . ? B11B B9B B3BB 96.4(4) . . ? B13B B9B B3BB 109.5(4) . . ? B3B B9B B3BB 72.2(3) . . ? B5B B9B B3BB 45.9(3) . . ? B2BB B9B H9D 107(3) . . ? B11B B9B H9D 125(3) . . ? B13B B9B H9D 123(3) . . ? C2BB B9B H9D 107(3) . . ? B3B B9B H9D 123(3) . . ? B5B B9B H9D 123(3) . . ? B3BB B9B H9D 123(3) . . ? B1BB B10B B12B 123.6(7) . . ? B12B B10B B3B 102.3(3) . . ? B1BB B10B C6B 132.1(7) . . ? B12B B10B C6B 59.0(2) . . ? B3B B10B C6B 109.4(3) . . ? B1BB B10B B13B 65.9(7) . . ? B12B B10B B13B 59.2(2) . . ? B3B B10B B13B 52.9(2) . . ? C6B B10B B13B 106.2(3) . . ? B1BB B10B Ru4B 72.7(6) . . ? B12B B10B Ru4B 116.8(3) . . ? B3B B10B Ru4B 65.98(19) . . ? C6B B10B Ru4B 67.42(17) . . ? B13B B10B Ru4B 112.3(3) . . ? B1BB B10B H10D 98(2) . . ? B12B B10B H10D 120(2) . . ? B3B B10B H10D 124(2) . . ? C6B B10B H10D 122(2) . . ? B13B B10B H10D 122(2) . . ? Ru4B B10B H10D 115(2) . . ? B9B B11B B8B 114.7(3) . . ? B9B B11B B5B 63.4(3) . . ? B8B B11B B5B 62.9(2) . . ? B9B B11B B12B 110.6(3) . . ? B8B B11B B12B 59.5(2) . . ? B5B B11B B12B 110.0(3) . . ? B9B B11B B13B 59.8(3) . . ? B8B B11B B13B 109.8(3) . . ? B5B B11B B13B 110.0(3) . . ? B12B B11B B13B 60.7(2) . . ? B9B B11B H11D 117(2) . . ? B8B B11B H11D 120.1(19) . . ? B5B B11B H11D 119(2) . . ? B12B B11B H11D 123(2) . . ? B13B B11B H11D 121.2(19) . . ? B8B B12B C6B 60.3(2) . . ? B8B B12B B11B 59.7(2) . . ? C6B B12B B11B 107.9(3) . . ? B8B B12B B10B 110.7(3) . . ? C6B B12B B10B 61.4(2) . . ? B11B B12B B10B 110.0(3) . . ? B8B B12B B13B 109.3(3) . . ? C6B B12B B13B 110.5(3) . . ? B11B B12B B13B 59.8(2) . . ? B10B B12B B13B 62.3(2) . . ? B8B B12B H12D 122(2) . . ? C6B B12B H12D 118(2) . . ? B11B B12B H12D 126(2) . . ? B10B B12B H12D 117(2) . . ? B13B B12B H12D 122(2) . . ? B3B B13B B9B 64.4(3) . . ? B9B B13B B1BB 92.9(5) . . ? B3B B13B B11B 109.1(3) . . ? B9B B13B B11B 58.7(3) . . ? B1BB B13B B11B 128.7(5) . . ? B3B B13B B12B 108.7(3) . . ? B9B B13B B12B 108.7(3) . . ? B1BB B13B B12B 99.5(5) . . ? B11B B13B B12B 59.5(2) . . ? B3B B13B B10B 61.6(3) . . ? B9B B13B B10B 112.5(3) . . ? B11B B13B B10B 106.6(3) . . ? B12B B13B B10B 58.4(2) . . ? B3B B13B H13D 116(2) . . ? B9B B13B H13D 122(2) . . ? B1BB B13B H13D 103(2) . . ? B11B B13B H13D 128(2) . . ? B12B B13B H13D 123(2) . . ? B10B B13B H13D 116(2) . . ? C45B C40B C41B 117.5(3) . . ? C45B C40B C46B 121.3(3) . . ? C41B C40B C46B 121.2(3) . . ? C45B C40B Ru4B 71.34(19) . . ? C41B C40B Ru4B 69.82(17) . . ? C46B C40B Ru4B 130.5(2) . . ? C42B C41B C40B 120.4(3) . . ? C42B C41B Ru4B 71.82(17) . . ? C40B C41B Ru4B 72.82(18) . . ? C42B C41B H41B 119.5 . . ? C40B C41B H41B 119.5 . . ? Ru4B C41B H41B 119.5 . . ? C41B C42B C43B 121.8(3) . . ? C41B C42B Ru4B 70.84(18) . . ? C43B C42B Ru4B 73.81(17) . . ? C41B C42B H42B 118.6 . . ? C43B C42B H42B 118.6 . . ? Ru4B C42B H42B 118.6 . . ? C44B C43B C42B 117.4(3) . . ? C44B C43B C47B 122.8(3) . . ? C42B C43B C47B 119.9(3) . . ? C44B C43B Ru4B 70.88(16) . . ? C42B C43B Ru4B 69.31(16) . . ? C47B C43B Ru4B 130.8(2) . . ? C45B C44B C43B 120.9(3) . . ? C45B C44B Ru4B 71.06(18) . . ? C43B C44B Ru4B 72.67(16) . . ? C45B C44B H44B 119.1 . . ? C43B C44B H44B 119.1 . . ? Ru4B C44B H44B 119.1 . . ? C44B C45B C40B 122.1(3) . . ? C44B C45B Ru4B 72.33(18) . . ? C40B C45B Ru4B 71.90(18) . . ? C44B C45B H45B 118.4 . . ? C40B C45B H45B 118.4 . . ? Ru4B C45B H45B 118.4 . . ? C40B C46B H46D 109.5 . . ? C40B C46B H46E 109.5 . . ? H46D C46B H46E 109.5 . . ? C40B C46B H46F 109.5 . . ? H46D C46B H46F 109.5 . . ? H46E C46B H46F 109.5 . . ? C43B C47B C49B 114.1(3) . . ? C43B C47B C48B 109.2(3) . . ? C49B C47B C48B 110.6(3) . . ? C43B C47B H47B 107.6 . . ? C49B C47B H47B 107.6 . . ? C48B C47B H47B 107.6 . . ? C47B C48B H48D 109.5 . . ? C47B C48B H48E 109.5 . . ? H48D C48B H48E 109.5 . . ? C47B C48B H48F 109.5 . . ? H48D C48B H48F 109.5 . . ? H48E C48B H48F 109.5 . . ? C47B C49B H49D 109.5 . . ? C47B C49B H49E 109.5 . . ? H49D C49B H49E 109.5 . . ? C47B C49B H49F 109.5 . . ? H49D C49B H49F 109.5 . . ? H49E C49B H49F 109.5 . . ? _diffrn_measured_fraction_theta_max 0.910 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.910 _refine_diff_density_max 0.561 _refine_diff_density_min -0.986 _refine_diff_density_rms 0.111 #===end data_1beta _database_code_depnum_ccdc_archive 'CCDC 261239' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C12 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' O O 0.0106 0.0060 '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 Pbca loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z-1/2' '-x-1/2, y-1/2, z' _cell_length_a 17.0141(13) _cell_length_b 15.6029(12) _cell_length_c 26.372(3) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 7000.9(11) _cell_formula_units_Z 16 _cell_measurement_temperature 160(2) _cell_measurement_reflns_used 33 _cell_measurement_theta_min 3.26 _cell_measurement_theta_max 12.54 _exptl_crystal_description octahedral_prism _exptl_crystal_colour yellow _exptl_crystal_size_max 0.88 _exptl_crystal_size_mid 0.86 _exptl_crystal_size_min 0.78 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.440 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3072 _exptl_absorpt_coefficient_mu 0.882 _exptl_absorpt_correction_type psi-scan _exptl_absorpt_correction_T_min 0.7262 _exptl_absorpt_correction_T_max 0.7883 _exptl_absorpt_process_details 'North et al., 1968' _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 3 _diffrn_standards_interval_count 97 _diffrn_standards_interval_time ? _diffrn_standards_decay_% none _diffrn_reflns_number 7430 _diffrn_reflns_av_R_equivalents 0.0304 _diffrn_reflns_av_sigmaI/netI 0.0370 _diffrn_reflns_limit_h_min -20 _diffrn_reflns_limit_h_max 1 _diffrn_reflns_limit_k_min -1 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -31 _diffrn_reflns_limit_l_max 1 _diffrn_reflns_theta_min 1.93 _diffrn_reflns_theta_max 25.00 _reflns_number_total 6155 _reflns_number_gt 5524 _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^)+(0.0479P)^2^+9.4383P] 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 6155 _refine_ls_number_parameters 433 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0400 _refine_ls_R_factor_gt 0.0340 _refine_ls_wR_factor_ref 0.1051 _refine_ls_wR_factor_gt 0.0993 _refine_ls_goodness_of_fit_ref 1.164 _refine_ls_restrained_S_all 1.164 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ru4A Ru 0.177738(16) 0.938245(17) 0.444803(10) 0.01365(10) Uani 1 1 d . . . C1A C 0.2138(2) 0.9411(2) 0.36720(13) 0.0197(8) Uani 1 1 d . . . H1A H 0.246(3) 0.905(3) 0.3532(15) 0.024 Uiso 1 1 d . . . B2A B 0.1243(2) 0.9240(3) 0.36573(15) 0.0193(8) Uani 1 1 d . . . H2A H 0.1076 0.8585 0.3521 0.023 Uiso 1 1 calc R . . B3A B 0.2543(2) 1.0206(2) 0.39023(15) 0.0184(8) Uani 1 1 d . . . H3A H 0.3200 1.0189 0.3915 0.022 Uiso 1 1 calc R . . B5A B 0.1735(2) 1.0254(3) 0.33177(15) 0.0196(8) Uani 1 1 d . . . H5A H 0.192(2) 1.024(3) 0.2948(16) 0.023 Uiso 1 1 d . . . C6A C 0.0648(2) 0.9802(2) 0.40676(13) 0.0160(7) Uani 1 1 d . . . H6A H 0.023(2) 0.951(2) 0.4157(15) 0.019 Uiso 1 1 d . . . B7A B 0.2011(2) 1.0819(3) 0.43700(15) 0.0159(8) Uani 1 1 d . . . H7A H 0.2385 1.1084 0.4682 0.019 Uiso 1 1 calc R . . B8A B 0.2044(2) 1.1197(3) 0.37373(15) 0.0186(8) Uani 1 1 d . . . H8A H 0.2453 1.1711 0.3603 0.022 Uiso 1 1 calc R . . B9A B 0.0654(2) 1.0135(3) 0.34589(14) 0.0188(8) Uani 1 1 d . . . H9A H 0.0208 0.9985 0.3159 0.023 Uiso 1 1 calc R . . B10A B 0.0995(2) 1.0532(2) 0.44945(14) 0.0154(8) Uani 1 1 d . . . H10A H 0.0753 1.0581 0.4888 0.018 Uiso 1 1 calc R . . B11A B 0.1104(2) 1.1142(3) 0.34710(14) 0.0186(8) Uani 1 1 d . . . H11A H 0.0960 1.1609 0.3162 0.022 Uiso 1 1 calc R . . B12A B 0.0422(2) 1.0825(3) 0.39494(15) 0.0174(8) Uani 1 1 d . . . H12A H -0.0185 1.1097 0.3983 0.021 Uiso 1 1 calc R . . B13A B 0.1239(2) 1.1452(3) 0.41219(14) 0.0179(8) Uani 1 1 d . . . H13A H 0.1144 1.2120 0.4265 0.021 Uiso 1 1 calc R . . C40A C 0.1356(2) 0.8108(2) 0.47822(13) 0.0197(7) Uani 1 1 d . . . C41A C 0.1228(2) 0.8810(2) 0.51203(13) 0.0223(8) Uani 1 1 d . . . H41A H 0.0676 0.8973 0.5207 0.027 Uiso 1 1 calc R . . C42A C 0.1850(2) 0.9344(2) 0.52855(14) 0.0241(9) Uani 1 1 d . . . H42A H 0.1724 0.9874 0.5483 0.029 Uiso 1 1 calc R . . C43A C 0.2622(2) 0.9223(2) 0.51043(14) 0.0244(8) Uani 1 1 d . . . C44A C 0.2740(2) 0.8567(2) 0.47389(15) 0.0230(8) Uani 1 1 d . . . H44A H 0.3249 0.8551 0.4549 0.028 Uiso 1 1 calc R . . C45A C 0.2124(2) 0.8005(2) 0.45884(13) 0.0197(7) Uani 1 1 d . . . H45A H 0.2209 0.7617 0.4292 0.024 Uiso 1 1 calc R . . C46A C 0.3287(3) 0.9790(3) 0.52674(18) 0.0361(10) Uani 1 1 d . . . H46C H 0.3098 1.0198 0.5522 0.054 Uiso 1 1 calc R . . H46A H 0.3489 1.0105 0.4973 0.054 Uiso 1 1 calc R . . H46B H 0.3708 0.9439 0.5413 0.054 Uiso 1 1 calc R . . C47A C 0.0670(2) 0.7541(2) 0.46377(14) 0.0218(8) Uani 1 1 d . . . H47A H 0.0225 0.7923 0.4535 0.026 Uiso 1 1 calc R . . C48A C 0.0408(3) 0.7034(3) 0.51080(17) 0.0395(11) Uani 1 1 d . . . H48C H -0.0039 0.6667 0.5019 0.059 Uiso 1 1 calc R . . H48A H 0.0252 0.7434 0.5376 0.059 Uiso 1 1 calc R . . H48B H 0.0844 0.6678 0.5228 0.059 Uiso 1 1 calc R . . C49A C 0.0836(2) 0.6932(2) 0.41961(16) 0.0299(9) Uani 1 1 d . . . H49C H 0.0365 0.6592 0.4124 0.045 Uiso 1 1 calc R . . H49B H 0.1270 0.6548 0.4287 0.045 Uiso 1 1 calc R . . H49A H 0.0981 0.7265 0.3895 0.045 Uiso 1 1 calc R . . Ru4B Ru 0.192280(16) 0.766913(17) 0.193792(10) 0.01331(10) Uani 1 1 d . . . C1B C 0.2942(2) 0.6992(3) 0.21777(16) 0.0260(8) Uani 1 1 d . . . H1B H 0.298(3) 0.653(3) 0.2417(17) 0.031 Uiso 1 1 d . . . B2B B 0.3060(2) 0.7897(3) 0.23903(17) 0.0256(10) Uani 1 1 d . . . H2B H 0.3032 0.7954 0.2813 0.031 Uiso 1 1 calc R . . B3B B 0.2851(3) 0.6736(3) 0.16150(18) 0.0272(10) Uani 1 1 d . . . H3B H 0.2701 0.6048 0.1541 0.033 Uiso 1 1 calc R . . B5B B 0.3828(3) 0.7324(3) 0.19075(18) 0.0265(10) Uani 1 1 d . . . H5B H 0.435(3) 0.692(3) 0.2035(16) 0.032 Uiso 1 1 d . . . C6B C 0.2810(2) 0.8761(2) 0.20069(14) 0.0228(8) Uani 1 1 d . . . H6B H 0.261(3) 0.933(3) 0.2218(15) 0.027 Uiso 1 1 d . . . B7B B 0.2547(3) 0.7553(3) 0.11731(15) 0.0218(9) Uani 1 1 d . . . H7B H 0.2147 0.7325 0.0864 0.026 Uiso 1 1 calc R . . B8B B 0.3543(3) 0.7268(3) 0.12040(17) 0.0267(10) Uani 1 1 d . . . H8B H 0.3839 0.6825 0.0930 0.032 Uiso 1 1 calc R . . B9B B 0.3787(3) 0.8513(3) 0.20466(17) 0.0262(9) Uani 1 1 d . . . H9B H 0.4233 0.8838 0.2293 0.031 Uiso 1 1 calc R . . B10B B 0.2452(3) 0.8628(3) 0.14005(15) 0.0223(9) Uani 1 1 d . . . H10B H 0.1971 0.9050 0.1252 0.027 Uiso 1 1 calc R . . B11B B 0.4062(3) 0.8142(3) 0.14483(16) 0.0244(9) Uani 1 1 d . . . H11B H 0.4693 0.8208 0.1333 0.029 Uiso 1 1 calc R . . B12B B 0.3419(3) 0.9037(3) 0.15184(18) 0.0264(10) Uani 1 1 d . . . H12B H 0.3590 0.9716 0.1434 0.032 Uiso 1 1 calc R . . B13B B 0.3273(3) 0.8311(3) 0.10169(17) 0.0280(10) Uani 1 1 d . . . H13B H 0.3354 0.8537 0.0617 0.034 Uiso 1 1 calc R . . C40B C 0.07097(19) 0.8282(2) 0.18356(14) 0.0187(7) Uani 1 1 d . . . C41B C 0.0937(2) 0.8318(2) 0.23514(14) 0.0211(8) Uani 1 1 d . . . H41B H 0.1034 0.8890 0.2510 0.025 Uiso 1 1 calc R . . C42B C 0.1151(2) 0.7572(2) 0.26202(13) 0.0214(8) Uani 1 1 d . . . H42B H 0.1391 0.7631 0.2964 0.026 Uiso 1 1 calc R . . C43B C 0.11430(19) 0.6756(2) 0.23854(13) 0.0196(7) Uani 1 1 d . . . C44B C 0.0964(2) 0.6716(2) 0.18604(14) 0.0213(8) Uani 1 1 d . . . H44B H 0.1061 0.6173 0.1669 0.026 Uiso 1 1 calc R . . C45B C 0.0759(2) 0.7469(2) 0.15934(13) 0.0199(7) Uani 1 1 d . . . H45B H 0.0718 0.7444 0.1215 0.024 Uiso 1 1 calc R . . C46B C 0.1346(2) 0.5956(2) 0.26758(16) 0.0286(9) Uani 1 1 d . . . H46F H 0.1304 0.5458 0.2451 0.043 Uiso 1 1 calc R . . H46E H 0.0982 0.5890 0.2961 0.043 Uiso 1 1 calc R . . H46D H 0.1885 0.6000 0.2804 0.043 Uiso 1 1 calc R . . C47B C 0.0432(2) 0.9051(2) 0.15339(15) 0.0251(8) Uani 1 1 d . . . H47B H 0.0699 0.9033 0.1196 0.030 Uiso 1 1 calc R . . C48B C -0.0459(2) 0.8959(3) 0.14428(18) 0.0367(10) Uani 1 1 d . . . H48F H -0.0567 0.8405 0.1283 0.055 Uiso 1 1 calc R . . H48G H -0.0639 0.9422 0.1220 0.055 Uiso 1 1 calc R . . H48H H -0.0737 0.8994 0.1768 0.055 Uiso 1 1 calc R . . C49B C 0.0628(3) 0.9907(3) 0.17796(17) 0.0347(10) Uani 1 1 d . . . H49E H 0.0434 1.0374 0.1565 0.052 Uiso 1 1 calc R . . H49F H 0.1199 0.9958 0.1819 0.052 Uiso 1 1 calc R . . H49D H 0.0376 0.9940 0.2113 0.052 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ru4A 0.01439(16) 0.01351(16) 0.01303(16) -0.00132(10) 0.00061(10) 0.00294(10) C1A 0.0239(19) 0.0211(19) 0.0141(17) -0.0021(14) 0.0062(15) 0.0063(15) B2A 0.024(2) 0.0218(19) 0.0121(17) -0.0017(15) 0.0020(16) 0.0013(17) B3A 0.0161(19) 0.020(2) 0.0189(19) -0.0007(16) 0.0030(15) 0.0019(16) B5A 0.023(2) 0.020(2) 0.0154(19) 0.0024(16) 0.0034(16) -0.0014(17) C6A 0.0150(16) 0.0185(17) 0.0145(16) 0.0014(13) -0.0006(13) -0.0021(14) B7A 0.0159(19) 0.0158(18) 0.0160(18) -0.0030(15) -0.0004(15) 0.0023(15) B8A 0.0186(19) 0.0177(19) 0.0196(19) -0.0003(16) 0.0005(16) 0.0016(16) B9A 0.021(2) 0.024(2) 0.0117(18) 0.0013(15) -0.0023(15) -0.0010(16) B10A 0.0149(19) 0.0166(18) 0.0146(18) -0.0042(15) 0.0018(14) 0.0030(15) B11A 0.021(2) 0.025(2) 0.0103(17) 0.0014(15) 0.0005(15) -0.0005(17) B12A 0.0163(19) 0.0208(19) 0.0152(18) 0.0027(15) -0.0024(15) 0.0049(16) B13A 0.022(2) 0.0153(18) 0.0163(18) -0.0006(15) 0.0008(16) 0.0032(16) C40A 0.0252(19) 0.0175(17) 0.0163(16) 0.0051(14) 0.0001(14) 0.0056(15) C41A 0.030(2) 0.0235(18) 0.0135(16) 0.0073(14) 0.0038(15) 0.0067(16) C42A 0.038(2) 0.0200(19) 0.0147(18) 0.0007(15) -0.0056(15) 0.0101(16) C43A 0.032(2) 0.0196(17) 0.0220(19) 0.0041(15) -0.0120(16) 0.0045(16) C44A 0.0213(19) 0.0180(17) 0.030(2) 0.0045(15) -0.0036(16) 0.0057(15) C45A 0.0223(18) 0.0158(17) 0.0211(18) 0.0023(14) -0.0011(15) 0.0053(15) C46A 0.039(2) 0.030(2) 0.039(2) -0.0033(19) -0.021(2) -0.0013(19) C47A 0.0176(18) 0.0222(18) 0.0257(19) 0.0028(15) 0.0016(16) 0.0005(15) C48A 0.043(3) 0.040(2) 0.035(2) 0.009(2) 0.007(2) -0.011(2) C49A 0.027(2) 0.023(2) 0.040(2) -0.0040(17) 0.0015(18) -0.0028(17) Ru4B 0.01324(16) 0.01334(17) 0.01334(16) -0.00112(10) -0.00126(10) -0.00052(10) C1B 0.0160(18) 0.028(2) 0.034(2) 0.0139(18) -0.0007(16) 0.0016(16) B2B 0.017(2) 0.040(3) 0.020(2) 0.0062(19) -0.0034(16) -0.0052(18) B3B 0.021(2) 0.017(2) 0.044(3) -0.0064(19) 0.005(2) 0.0014(17) B5B 0.016(2) 0.025(2) 0.038(3) 0.0004(19) 0.0014(18) -0.0022(17) C6B 0.0198(19) 0.0198(19) 0.029(2) -0.0056(15) 0.0036(16) -0.0057(15) B7B 0.024(2) 0.025(2) 0.0162(19) -0.0081(17) 0.0027(17) -0.0069(17) B8B 0.024(2) 0.028(2) 0.028(2) -0.0100(18) 0.0096(18) -0.0010(18) B9B 0.018(2) 0.029(2) 0.032(2) -0.0031(19) 0.0036(18) -0.0073(18) B10B 0.023(2) 0.024(2) 0.020(2) 0.0052(17) 0.0046(17) 0.0032(17) B11B 0.021(2) 0.026(2) 0.026(2) -0.0015(18) 0.0064(17) -0.0035(18) B12B 0.023(2) 0.023(2) 0.033(2) 0.0026(18) 0.0093(19) -0.0049(18) B13B 0.026(2) 0.036(3) 0.022(2) 0.0013(19) 0.0051(18) -0.0042(19) C40B 0.0101(16) 0.0206(18) 0.0255(18) -0.0014(14) 0.0007(14) 0.0007(14) C41B 0.0173(17) 0.0230(18) 0.0230(18) -0.0046(14) 0.0050(14) 0.0003(14) C42B 0.0190(18) 0.0279(19) 0.0174(17) -0.0021(15) 0.0031(14) 0.0011(15) C43B 0.0105(16) 0.0241(18) 0.0242(18) 0.0037(15) 0.0011(14) -0.0051(14) C44B 0.0191(18) 0.0179(17) 0.0270(19) -0.0044(14) -0.0064(15) -0.0023(14) C45B 0.0181(18) 0.0227(17) 0.0189(17) -0.0031(14) -0.0042(14) -0.0010(15) C46B 0.024(2) 0.026(2) 0.036(2) 0.0105(17) -0.0025(17) -0.0068(16) C47B 0.0206(19) 0.0228(19) 0.032(2) 0.0024(16) -0.0025(16) 0.0051(15) C48B 0.026(2) 0.040(2) 0.045(3) 0.005(2) -0.0112(19) 0.0093(19) C49B 0.037(2) 0.023(2) 0.045(2) 0.0040(18) -0.001(2) 0.0031(18) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ru4A C1A 2.137(3) . ? Ru4A C41A 2.195(3) . ? Ru4A C44A 2.212(3) . ? Ru4A C42A 2.213(4) . ? Ru4A B10A 2.237(4) . ? Ru4A C45A 2.260(3) . ? Ru4A C43A 2.263(4) . ? Ru4A C6A 2.265(3) . ? Ru4A B2A 2.286(4) . ? Ru4A B7A 2.286(4) . ? Ru4A C40A 2.290(3) . ? Ru4A B3A 2.327(4) . ? C1A B3A 1.542(5) . ? C1A B2A 1.547(6) . ? C1A B5A 1.753(5) . ? C1A H1A 0.87(4) . ? B2A C6A 1.723(5) . ? B2A B9A 1.797(6) . ? B2A B5A 2.001(6) . ? B2A H2A 1.1200 . ? B3A B7A 1.805(5) . ? B3A B8A 1.817(6) . ? B3A B5A 2.067(6) . ? B3A H3A 1.1200 . ? B5A B11A 1.799(6) . ? B5A B9A 1.886(6) . ? B5A B8A 1.915(6) . ? B5A H5A 1.03(4) . ? C6A B12A 1.671(5) . ? C6A B9A 1.687(5) . ? C6A B10A 1.707(5) . ? C6A H6A 0.87(4) . ? B7A B13A 1.768(5) . ? B7A B8A 1.770(6) . ? B7A B10A 1.815(6) . ? B7A H7A 1.1200 . ? B8A B11A 1.748(6) . ? B8A B13A 1.750(5) . ? B8A H8A 1.1200 . ? B9A B12A 1.729(5) . ? B9A B11A 1.749(6) . ? B9A H9A 1.1200 . ? B10A B13A 1.789(5) . ? B10A B12A 1.796(5) . ? B10A H10A 1.1200 . ? B11A B12A 1.784(5) . ? B11A B13A 1.798(5) . ? B11A H11A 1.1200 . ? B12A B13A 1.760(6) . ? B12A H12A 1.1200 . ? B13A H13A 1.1200 . ? C40A C45A 1.413(5) . ? C40A C41A 1.429(5) . ? C40A C47A 1.513(5) . ? C41A C42A 1.416(6) . ? C41A H41A 1.0000 . ? C42A C43A 1.411(6) . ? C42A H42A 1.0000 . ? C43A C44A 1.420(5) . ? C43A C46A 1.500(6) . ? C44A C45A 1.424(5) . ? C44A H44A 1.0000 . ? C45A H45A 1.0000 . ? C46A H46C 0.9800 . ? C46A H46A 0.9800 . ? C46A H46B 0.9800 . ? C47A C49A 1.530(5) . ? C47A C48A 1.538(5) . ? C47A H47A 1.0000 . ? C48A H48C 0.9800 . ? C48A H48A 0.9800 . ? C48A H48B 0.9800 . ? C49A H49C 0.9800 . ? C49A H49B 0.9800 . ? C49A H49A 0.9800 . ? Ru4B C1B 2.127(4) . ? Ru4B C45B 2.201(3) . ? Ru4B C44B 2.217(4) . ? Ru4B C42B 2.233(3) . ? Ru4B C41B 2.242(3) . ? Ru4B B10B 2.249(4) . ? Ru4B C43B 2.276(3) . ? Ru4B C6B 2.284(4) . ? Ru4B B7B 2.287(4) . ? Ru4B C40B 2.290(3) . ? Ru4B B2B 2.300(4) . ? Ru4B B3B 2.310(4) . ? C1B B2B 1.531(6) . ? C1B B3B 1.545(6) . ? C1B B5B 1.746(6) . ? C1B H1B 0.96(5) . ? B2B C6B 1.738(6) . ? B2B B9B 1.810(6) . ? B2B B5B 2.032(7) . ? B2B H2B 1.1200 . ? B3B B7B 1.802(6) . ? B3B B8B 1.803(6) . ? B3B B5B 2.050(6) . ? B3B H3B 1.1200 . ? B5B B11B 1.804(6) . ? B5B B9B 1.892(6) . ? B5B B8B 1.920(7) . ? B5B H5B 1.14(4) . ? C6B B12B 1.709(6) . ? C6B B9B 1.710(6) . ? C6B B10B 1.724(5) . ? C6B H6B 1.10(4) . ? B7B B8B 1.753(6) . ? B7B B13B 1.760(6) . ? B7B B10B 1.790(6) . ? B7B H7B 1.1200 . ? B8B B11B 1.748(6) . ? B8B B13B 1.762(7) . ? B8B H8B 1.1200 . ? B9B B12B 1.733(7) . ? B9B B11B 1.745(6) . ? B9B H9B 1.1200 . ? B10B B12B 1.792(6) . ? B10B B13B 1.794(6) . ? B10B H10B 1.1200 . ? B11B B13B 1.779(6) . ? B11B B12B 1.784(6) . ? B11B H11B 1.1200 . ? B12B B13B 1.759(7) . ? B12B H12B 1.1200 . ? B13B H13B 1.1200 . ? C40B C41B 1.415(5) . ? C40B C45B 1.421(5) . ? C40B C47B 1.515(5) . ? C41B C42B 1.411(5) . ? C41B H41B 1.0000 . ? C42B C43B 1.415(5) . ? C42B H42B 1.0000 . ? C43B C44B 1.419(5) . ? C43B C46B 1.505(5) . ? C44B C45B 1.414(5) . ? C44B H44B 1.0000 . ? C45B H45B 1.0000 . ? C46B H46F 0.9800 . ? C46B H46E 0.9800 . ? C46B H46D 0.9800 . ? C47B C49B 1.521(6) . ? C47B C48B 1.542(5) . ? C47B H47B 1.0000 . ? C48B H48F 0.9800 . ? C48B H48G 0.9800 . ? C48B H48H 0.9800 . ? C49B H49E 0.9800 . ? C49B H49F 0.9800 . ? C49B H49D 0.9800 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C1A Ru4A C41A 154.77(14) . . ? C1A Ru4A C44A 97.55(14) . . ? C41A Ru4A C44A 78.54(14) . . ? C1A Ru4A C42A 160.12(15) . . ? C41A Ru4A C42A 37.48(14) . . ? C44A Ru4A C42A 66.25(14) . . ? C1A Ru4A B10A 101.92(14) . . ? C41A Ru4A B10A 91.64(14) . . ? C44A Ru4A B10A 152.02(14) . . ? C42A Ru4A B10A 90.00(13) . . ? C1A Ru4A C45A 95.84(13) . . ? C41A Ru4A C45A 65.90(13) . . ? C44A Ru4A C45A 37.11(13) . . ? C42A Ru4A C45A 78.26(13) . . ? B10A Ru4A C45A 155.40(14) . . ? C1A Ru4A C43A 123.52(15) . . ? C41A Ru4A C43A 66.91(15) . . ? C44A Ru4A C43A 36.97(14) . . ? C42A Ru4A C43A 36.73(14) . . ? B10A Ru4A C43A 115.11(14) . . ? C45A Ru4A C43A 66.68(13) . . ? C1A Ru4A C6A 79.25(14) . . ? C41A Ru4A C6A 96.54(13) . . ? C44A Ru4A C6A 161.56(13) . . ? C42A Ru4A C6A 119.80(13) . . ? B10A Ru4A C6A 44.55(13) . . ? C45A Ru4A C6A 124.70(13) . . ? C43A Ru4A C6A 155.42(14) . . ? C1A Ru4A B2A 40.77(14) . . ? C41A Ru4A B2A 121.86(15) . . ? C44A Ru4A B2A 123.71(14) . . ? C42A Ru4A B2A 158.44(15) . . ? B10A Ru4A B2A 83.76(14) . . ? C45A Ru4A B2A 99.24(14) . . ? C43A Ru4A B2A 159.96(15) . . ? C6A Ru4A B2A 44.48(13) . . ? C1A Ru4A B7A 80.99(14) . . ? C41A Ru4A B7A 123.09(14) . . ? C44A Ru4A B7A 117.82(14) . . ? C42A Ru4A B7A 96.12(14) . . ? B10A Ru4A B7A 47.31(14) . . ? C45A Ru4A B7A 154.46(14) . . ? C43A Ru4A B7A 93.82(14) . . ? C6A Ru4A B7A 79.86(14) . . ? B2A Ru4A B7A 94.73(14) . . ? C1A Ru4A C40A 118.46(13) . . ? C41A Ru4A C40A 37.09(13) . . ? C44A Ru4A C40A 66.35(13) . . ? C42A Ru4A C40A 67.05(13) . . ? B10A Ru4A C40A 119.27(14) . . ? C45A Ru4A C40A 36.17(13) . . ? C43A Ru4A C40A 78.97(13) . . ? C6A Ru4A C40A 98.97(13) . . ? B2A Ru4A C40A 98.16(14) . . ? B7A Ru4A C40A 160.14(13) . . ? C1A Ru4A B3A 40.14(14) . . ? C41A Ru4A B3A 164.30(14) . . ? C44A Ru4A B3A 96.75(14) . . ? C42A Ru4A B3A 126.94(15) . . ? B10A Ru4A B3A 85.65(14) . . ? C45A Ru4A B3A 118.70(13) . . ? C43A Ru4A B3A 100.29(14) . . ? C6A Ru4A B3A 92.36(13) . . ? B2A Ru4A B3A 73.27(14) . . ? B7A Ru4A B3A 46.05(13) . . ? C40A Ru4A B3A 153.16(13) . . ? B3A C1A B2A 126.0(3) . . ? B3A C1A B5A 77.4(3) . . ? B2A C1A B5A 74.4(3) . . ? B3A C1A Ru4A 76.6(2) . . ? B2A C1A Ru4A 74.8(2) . . ? B5A C1A Ru4A 114.4(2) . . ? B3A C1A H1A 114(3) . . ? B2A C1A H1A 120(3) . . ? B5A C1A H1A 121(3) . . ? Ru4A C1A H1A 125(3) . . ? C1A B2A C6A 118.4(3) . . ? C1A B2A B9A 115.0(3) . . ? C6A B2A B9A 57.2(2) . . ? C1A B2A B5A 57.5(2) . . ? C6A B2A B5A 97.1(3) . . ? B9A B2A B5A 59.2(2) . . ? C1A B2A Ru4A 64.44(19) . . ? C6A B2A Ru4A 67.13(17) . . ? B9A B2A Ru4A 114.3(2) . . ? B5A B2A Ru4A 99.5(2) . . ? C1A B2A H2A 114.6 . . ? C6A B2A H2A 121.1 . . ? B9A B2A H2A 118.3 . . ? B5A B2A H2A 133.1 . . ? Ru4A B2A H2A 118.9 . . ? C1A B3A B7A 118.2(3) . . ? C1A B3A B8A 112.4(3) . . ? B7A B3A B8A 58.5(2) . . ? C1A B3A B5A 55.9(2) . . ? B7A B3A B5A 99.0(2) . . ? B8A B3A B5A 58.7(2) . . ? C1A B3A Ru4A 63.28(19) . . ? B7A B3A Ru4A 65.78(18) . . ? B8A B3A Ru4A 110.9(2) . . ? B5A B3A Ru4A 96.27(19) . . ? C1A B3A H3A 116.0 . . ? B7A B3A H3A 119.6 . . ? B8A B3A H3A 119.6 . . ? B5A B3A H3A 133.4 . . ? Ru4A B3A H3A 121.9 . . ? C1A B5A B11A 133.8(3) . . ? C1A B5A B9A 101.7(3) . . ? B11A B5A B9A 56.6(2) . . ? C1A B5A B8A 99.2(3) . . ? B11A B5A B8A 56.0(2) . . ? B9A B5A B8A 103.3(3) . . ? C1A B5A B2A 48.1(2) . . ? B11A B5A B2A 105.0(3) . . ? B9A B5A B2A 55.0(2) . . ? B8A B5A B2A 117.6(3) . . ? C1A B5A B3A 46.74(19) . . ? B11A B5A B3A 104.9(3) . . ? B9A B5A B3A 119.9(3) . . ? B8A B5A B3A 54.13(19) . . ? B2A B5A B3A 85.2(2) . . ? C1A B5A H5A 111(2) . . ? B11A B5A H5A 115(2) . . ? B9A B5A H5A 119(2) . . ? B8A B5A H5A 119(2) . . ? B2A B5A H5A 122(2) . . ? B3A B5A H5A 120(2) . . ? B12A C6A B9A 62.0(2) . . ? B12A C6A B10A 64.2(2) . . ? B9A C6A B10A 114.8(3) . . ? B12A C6A B2A 120.3(3) . . ? B9A C6A B2A 63.6(2) . . ? B10A C6A B2A 123.4(3) . . ? B12A C6A Ru4A 123.6(2) . . ? B9A C6A Ru4A 120.3(2) . . ? B10A C6A Ru4A 66.85(17) . . ? B2A C6A Ru4A 68.39(18) . . ? B12A C6A H6A 111(3) . . ? B9A C6A H6A 115(3) . . ? B10A C6A H6A 117(3) . . ? B2A C6A H6A 112(3) . . ? Ru4A C6A H6A 115(3) . . ? B13A B7A B8A 59.3(2) . . ? B13A B7A B3A 114.6(3) . . ? B8A B7A B3A 61.1(2) . . ? B13A B7A B10A 59.9(2) . . ? B8A B7A B10A 106.4(3) . . ? B3A B7A B10A 118.0(3) . . ? B13A B7A Ru4A 116.9(2) . . ? B8A B7A Ru4A 114.6(2) . . ? B3A B7A Ru4A 68.18(18) . . ? B10A B7A Ru4A 64.93(17) . . ? B13A B7A H7A 119.2 . . ? B8A B7A H7A 123.5 . . ? B3A B7A H7A 114.4 . . ? B10A B7A H7A 120.0 . . ? Ru4A B7A H7A 113.3 . . ? B11A B8A B13A 61.9(2) . . ? B11A B8A B7A 109.5(3) . . ? B13A B8A B7A 60.3(2) . . ? B11A B8A B3A 118.8(3) . . ? B13A B8A B3A 114.9(3) . . ? B7A B8A B3A 60.4(2) . . ? B11A B8A B5A 58.6(2) . . ? B13A B8A B5A 107.2(3) . . ? B7A B8A B5A 106.3(3) . . ? B3A B8A B5A 67.2(2) . . ? B11A B8A H8A 118.4 . . ? B13A B8A H8A 120.4 . . ? B7A B8A H8A 123.8 . . ? B3A B8A H8A 113.3 . . ? B5A B8A H8A 122.6 . . ? C6A B9A B12A 58.6(2) . . ? C6A B9A B11A 105.2(3) . . ? B12A B9A B11A 61.7(2) . . ? C6A B9A B2A 59.2(2) . . ? B12A B9A B2A 113.2(3) . . ? B11A B9A B2A 116.6(3) . . ? C6A B9A B5A 103.0(3) . . ? B12A B9A B5A 108.0(3) . . ? B11A B9A B5A 59.2(2) . . ? B2A B9A B5A 65.8(2) . . ? C6A B9A H9A 127.1 . . ? B12A B9A H9A 120.3 . . ? B11A B9A H9A 119.8 . . ? B2A B9A H9A 114.9 . . ? B5A B9A H9A 122.8 . . ? C6A B10A B13A 104.7(3) . . ? C6A B10A B12A 56.9(2) . . ? B13A B10A B12A 58.8(2) . . ? C6A B10A B7A 112.0(3) . . ? B13A B10A B7A 58.8(2) . . ? B12A B10A B7A 108.0(3) . . ? C6A B10A Ru4A 68.60(17) . . ? B13A B10A Ru4A 118.4(2) . . ? B12A B10A Ru4A 118.9(2) . . ? B7A B10A Ru4A 67.77(18) . . ? C6A B10A H10A 122.0 . . ? B13A B10A H10A 122.7 . . ? B12A B10A H10A 121.7 . . ? B7A B10A H10A 120.1 . . ? Ru4A B10A H10A 108.9 . . ? B8A B11A B9A 116.9(3) . . ? B8A B11A B12A 108.9(3) . . ? B9A B11A B12A 58.6(2) . . ? B8A B11A B13A 59.1(2) . . ? B9A B11A B13A 108.4(3) . . ? B12A B11A B13A 58.8(2) . . ? B8A B11A B5A 65.3(2) . . ? B9A B11A B5A 64.2(2) . . ? B12A B11A B5A 109.4(3) . . ? B13A B11A B5A 110.2(3) . . ? B8A B11A H11A 117.5 . . ? B9A B11A H11A 118.4 . . ? B12A B11A H11A 123.5 . . ? B13A B11A H11A 123.2 . . ? B5A B11A H11A 118.0 . . ? C6A B12A B9A 59.5(2) . . ? C6A B12A B13A 107.6(3) . . ? B9A B12A B13A 111.1(3) . . ? C6A B12A B11A 104.3(3) . . ? B9A B12A B11A 59.7(2) . . ? B13A B12A B11A 61.0(2) . . ? C6A B12A B10A 58.9(2) . . ? B9A B12A B10A 108.5(3) . . ? B13A B12A B10A 60.4(2) . . ? B11A B12A B10A 106.5(3) . . ? C6A B12A H12A 123.9 . . ? B9A B12A H12A 120.3 . . ? B13A B12A H12A 119.9 . . ? B11A B12A H12A 123.5 . . ? B10A B12A H12A 122.2 . . ? B8A B13A B12A 110.0(3) . . ? B8A B13A B7A 60.4(2) . . ? B12A B13A B7A 111.8(3) . . ? B8A B13A B10A 108.5(3) . . ? B12A B13A B10A 60.8(2) . . ? B7A B13A B10A 61.4(2) . . ? B8A B13A B11A 59.0(2) . . ? B12A B13A B11A 60.2(2) . . ? B7A B13A B11A 107.3(3) . . ? B10A B13A B11A 106.2(3) . . ? B8A B13A H13A 121.4 . . ? B12A B13A H13A 119.4 . . ? B7A B13A H13A 120.2 . . ? B10A B13A H13A 121.9 . . ? B11A B13A H13A 123.6 . . ? C45A C40A C41A 117.0(3) . . ? C45A C40A C47A 123.8(3) . . ? C41A C40A C47A 119.2(3) . . ? C45A C40A Ru4A 70.7(2) . . ? C41A C40A Ru4A 67.82(19) . . ? C47A C40A Ru4A 130.7(2) . . ? C42A C41A C40A 122.0(3) . . ? C42A C41A Ru4A 72.0(2) . . ? C40A C41A Ru4A 75.1(2) . . ? C42A C41A H41A 118.8 . . ? C40A C41A H41A 118.8 . . ? Ru4A C41A H41A 118.8 . . ? C43A C42A C41A 120.8(3) . . ? C43A C42A Ru4A 73.6(2) . . ? C41A C42A Ru4A 70.6(2) . . ? C43A C42A H42A 119.2 . . ? C41A C42A H42A 119.2 . . ? Ru4A C42A H42A 119.2 . . ? C42A C43A C44A 117.3(4) . . ? C42A C43A C46A 121.7(4) . . ? C44A C43A C46A 120.9(4) . . ? C42A C43A Ru4A 69.7(2) . . ? C44A C43A Ru4A 69.5(2) . . ? C46A C43A Ru4A 129.3(3) . . ? C43A C44A C45A 121.9(4) . . ? C43A C44A Ru4A 73.5(2) . . ? C45A C44A Ru4A 73.3(2) . . ? C43A C44A H44A 118.8 . . ? C45A C44A H44A 118.8 . . ? Ru4A C44A H44A 118.8 . . ? C40A C45A C44A 120.7(3) . . ? C40A C45A Ru4A 73.1(2) . . ? C44A C45A Ru4A 69.62(19) . . ? C40A C45A H45A 119.0 . . ? C44A C45A H45A 119.0 . . ? Ru4A C45A H45A 119.0 . . ? C43A C46A H46C 109.5 . . ? C43A C46A H46A 109.5 . . ? H46C C46A H46A 109.5 . . ? C43A C46A H46B 109.5 . . ? H46C C46A H46B 109.5 . . ? H46A C46A H46B 109.5 . . ? C40A C47A C49A 114.4(3) . . ? C40A C47A C48A 108.7(3) . . ? C49A C47A C48A 110.3(3) . . ? C40A C47A H47A 107.7 . . ? C49A C47A H47A 107.7 . . ? C48A C47A H47A 107.7 . . ? C47A C48A H48C 109.5 . . ? C47A C48A H48A 109.5 . . ? H48C C48A H48A 109.5 . . ? C47A C48A H48B 109.5 . . ? H48C C48A H48B 109.5 . . ? H48A C48A H48B 109.5 . . ? C47A C49A H49C 109.5 . . ? C47A C49A H49B 109.5 . . ? H49C C49A H49B 109.5 . . ? C47A C49A H49A 109.5 . . ? H49C C49A H49A 109.5 . . ? H49B C49A H49A 109.5 . . ? C1B Ru4B C45B 141.83(15) . . ? C1B Ru4B C44B 107.13(14) . . ? C45B Ru4B C44B 37.33(13) . . ? C1B Ru4B C42B 101.90(14) . . ? C45B Ru4B C42B 78.10(14) . . ? C44B Ru4B C42B 66.16(14) . . ? C1B Ru4B C41B 133.60(15) . . ? C45B Ru4B C41B 65.90(13) . . ? C44B Ru4B C41B 78.31(13) . . ? C42B Ru4B C41B 36.77(13) . . ? C1B Ru4B B10B 101.03(15) . . ? C45B Ru4B B10B 101.19(15) . . ? C44B Ru4B B10B 133.06(15) . . ? C42B Ru4B B10B 142.05(15) . . ? C41B Ru4B B10B 107.78(14) . . ? C1B Ru4B C43B 90.61(14) . . ? C45B Ru4B C43B 66.48(13) . . ? C44B Ru4B C43B 36.79(13) . . ? C42B Ru4B C43B 36.55(13) . . ? C41B Ru4B C43B 66.07(13) . . ? B10B Ru4B C43B 167.50(14) . . ? C1B Ru4B C6B 78.91(15) . . ? C45B Ru4B C6B 137.16(14) . . ? C44B Ru4B C6B 173.87(14) . . ? C42B Ru4B C6B 112.05(13) . . ? C41B Ru4B C6B 96.82(13) . . ? B10B Ru4B C6B 44.70(14) . . ? C43B Ru4B C6B 144.18(13) . . ? C1B Ru4B B7B 81.03(16) . . ? C45B Ru4B B7B 92.43(14) . . ? C44B Ru4B B7B 101.95(14) . . ? C42B Ru4B B7B 168.11(14) . . ? C41B Ru4B B7B 144.32(15) . . ? B10B Ru4B B7B 46.47(15) . . ? C43B Ru4B B7B 132.71(14) . . ? C6B Ru4B B7B 79.78(14) . . ? C1B Ru4B C40B 167.71(14) . . ? C45B Ru4B C40B 36.83(13) . . ? C44B Ru4B C40B 66.79(13) . . ? C42B Ru4B C40B 66.01(13) . . ? C41B Ru4B C40B 36.37(13) . . ? B10B Ru4B C40B 90.51(14) . . ? C43B Ru4B C40B 78.28(13) . . ? C6B Ru4B C40B 107.08(13) . . ? B7B Ru4B C40B 110.35(15) . . ? C1B Ru4B B2B 40.24(16) . . ? C45B Ru4B B2B 173.02(15) . . ? C44B Ru4B B2B 140.38(15) . . ? C42B Ru4B B2B 95.00(15) . . ? C41B Ru4B B2B 107.88(15) . . ? B10B Ru4B B2B 83.54(16) . . ? C43B Ru4B B2B 108.54(14) . . ? C6B Ru4B B2B 44.57(15) . . ? B7B Ru4B B2B 94.54(15) . . ? C40B Ru4B B2B 138.98(15) . . ? C1B Ru4B B3B 40.48(17) . . ? C45B Ru4B B3B 111.94(15) . . ? C44B Ru4B B3B 92.65(15) . . ? C42B Ru4B B3B 131.00(15) . . ? C41B Ru4B B3B 167.18(15) . . ? B10B Ru4B B3B 85.03(16) . . ? C43B Ru4B B3B 101.26(15) . . ? C6B Ru4B B3B 92.74(14) . . ? B7B Ru4B B3B 46.16(16) . . ? C40B Ru4B B3B 146.65(15) . . ? B2B Ru4B B3B 73.36(17) . . ? B2B C1B B3B 127.1(3) . . ? B2B C1B B5B 76.3(3) . . ? B3B C1B B5B 76.8(3) . . ? B2B C1B Ru4B 76.0(2) . . ? B3B C1B Ru4B 76.2(2) . . ? B5B C1B Ru4B 115.8(2) . . ? B2B C1B H1B 116(3) . . ? B3B C1B H1B 116(3) . . ? B5B C1B H1B 116(3) . . ? Ru4B C1B H1B 128(3) . . ? C1B B2B C6B 118.0(3) . . ? C1B B2B B9B 113.3(3) . . ? C6B B2B B9B 57.6(2) . . ? C1B B2B B5B 56.6(2) . . ? C6B B2B B5B 97.7(3) . . ? B9B B2B B5B 58.7(2) . . ? C1B B2B Ru4B 63.8(2) . . ? C6B B2B Ru4B 67.21(18) . . ? B9B B2B Ru4B 113.4(3) . . ? B5B B2B Ru4B 98.5(2) . . ? C1B B2B H2B 115.6 . . ? C6B B2B H2B 120.4 . . ? B9B B2B H2B 119.0 . . ? B5B B2B H2B 133.4 . . ? Ru4B B2B H2B 119.5 . . ? C1B B3B B7B 117.8(3) . . ? C1B B3B B8B 113.1(3) . . ? B7B B3B B8B 58.2(3) . . ? C1B B3B B5B 56.0(2) . . ? B7B B3B B5B 99.2(3) . . ? B8B B3B B5B 59.4(2) . . ? C1B B3B Ru4B 63.4(2) . . ? B7B B3B Ru4B 66.23(19) . . ? B8B B3B Ru4B 112.2(2) . . ? B5B B3B Ru4B 97.7(2) . . ? C1B B3B H3B 116.0 . . ? B7B B3B H3B 119.9 . . ? B8B B3B H3B 119.0 . . ? B5B B3B H3B 132.8 . . ? Ru4B B3B H3B 120.8 . . ? C1B B5B B11B 132.4(3) . . ? C1B B5B B9B 100.3(3) . . ? B11B B5B B9B 56.3(2) . . ? C1B B5B B8B 99.4(3) . . ? B11B B5B B8B 55.9(2) . . ? B9B B5B B8B 102.8(3) . . ? C1B B5B B2B 47.1(2) . . ? B11B B5B B2B 104.6(3) . . ? B9B B5B B2B 54.8(2) . . ? B8B B5B B2B 117.6(3) . . ? C1B B5B B3B 47.2(2) . . ? B11B B5B B3B 104.1(3) . . ? B9B B5B B3B 118.8(3) . . ? B8B B5B B3B 53.9(2) . . ? B2B B5B B3B 84.9(2) . . ? C1B B5B H5B 113(2) . . ? B11B B5B H5B 115(2) . . ? B9B B5B H5B 121(2) . . ? B8B B5B H5B 117(2) . . ? B2B B5B H5B 124(2) . . ? B3B B5B H5B 119(2) . . ? B12B C6B B9B 60.9(3) . . ? B12B C6B B10B 63.0(2) . . ? B9B C6B B10B 111.9(3) . . ? B12B C6B B2B 119.1(3) . . ? B9B C6B B2B 63.3(2) . . ? B10B C6B B2B 122.2(3) . . ? B12B C6B Ru4B 121.9(2) . . ? B9B C6B Ru4B 118.6(2) . . ? B10B C6B Ru4B 66.58(18) . . ? B2B C6B Ru4B 68.22(19) . . ? B12B C6B H6B 111(2) . . ? B9B C6B H6B 117(2) . . ? B10B C6B H6B 117(2) . . ? B2B C6B H6B 114(2) . . ? Ru4B C6B H6B 116(2) . . ? B8B B7B B13B 60.2(3) . . ? B8B B7B B10B 108.0(3) . . ? B13B B7B B10B 60.7(2) . . ? B8B B7B B3B 60.9(3) . . ? B13B B7B B3B 115.2(3) . . ? B10B B7B B3B 118.2(3) . . ? B8B B7B Ru4B 115.3(3) . . ? B13B B7B Ru4B 118.6(2) . . ? B10B B7B Ru4B 65.65(18) . . ? B3B B7B Ru4B 67.61(19) . . ? B8B B7B H7B 122.8 . . ? B13B B7B H7B 118.0 . . ? B10B B7B H7B 119.1 . . ? B3B B7B H7B 114.9 . . ? Ru4B B7B H7B 112.6 . . ? B11B B8B B7B 108.0(3) . . ? B11B B8B B13B 60.9(3) . . ? B7B B8B B13B 60.1(2) . . ? B11B B8B B3B 117.9(3) . . ? B7B B8B B3B 60.9(2) . . ? B13B B8B B3B 115.1(3) . . ? B11B B8B B5B 58.7(2) . . ? B7B B8B B5B 106.1(3) . . ? B13B B8B B5B 107.2(3) . . ? B3B B8B B5B 66.7(3) . . ? B11B B8B H8B 119.5 . . ? B7B B8B H8B 124.1 . . ? B13B B8B H8B 120.5 . . ? B3B B8B H8B 113.4 . . ? B5B B8B H8B 122.5 . . ? C6B B9B B12B 59.5(2) . . ? C6B B9B B11B 106.3(3) . . ? B12B B9B B11B 61.7(3) . . ? C6B B9B B2B 59.1(2) . . ? B12B B9B B2B 114.0(3) . . ? B11B B9B B2B 117.4(3) . . ? C6B B9B B5B 104.2(3) . . ? B12B B9B B5B 108.7(3) . . ? B11B B9B B5B 59.3(2) . . ? B2B B9B B5B 66.5(3) . . ? C6B B9B H9B 126.3 . . ? B12B B9B H9B 119.8 . . ? B11B B9B H9B 119.5 . . ? B2B B9B H9B 114.5 . . ? B5B B9B H9B 122.1 . . ? C6B B10B B7B 113.1(3) . . ? C6B B10B B12B 58.1(2) . . ? B7B B10B B12B 108.0(3) . . ? C6B B10B B13B 106.3(3) . . ? B7B B10B B13B 58.8(2) . . ? B12B B10B B13B 58.7(2) . . ? C6B B10B Ru4B 68.72(18) . . ? B7B B10B Ru4B 67.88(19) . . ? B12B B10B Ru4B 119.7(3) . . ? B13B B10B Ru4B 118.9(3) . . ? C6B B10B H10B 120.7 . . ? B7B B10B H10B 120.0 . . ? B12B B10B H10B 121.4 . . ? B13B B10B H10B 122.2 . . ? Ru4B B10B H10B 108.6 . . ? B9B B11B B8B 117.2(3) . . ? B9B B11B B13B 109.1(3) . . ? B8B B11B B13B 59.9(3) . . ? B9B B11B B12B 58.8(3) . . ? B8B B11B B12B 109.8(3) . . ? B13B B11B B12B 59.2(3) . . ? B9B B11B B5B 64.4(3) . . ? B8B B11B B5B 65.4(3) . . ? B13B B11B B5B 111.6(3) . . ? B12B B11B B5B 110.4(3) . . ? B9B B11B H11B 118.2 . . ? B8B B11B H11B 117.1 . . ? B13B B11B H11B 122.4 . . ? B12B B11B H11B 123.0 . . ? B5B B11B H11B 117.3 . . ? C6B B12B B9B 59.6(2) . . ? C6B B12B B13B 108.6(3) . . ? B9B B12B B13B 110.6(3) . . ? C6B B12B B11B 104.6(3) . . ? B9B B12B B11B 59.5(3) . . ? B13B B12B B11B 60.3(3) . . ? C6B B12B B10B 58.9(2) . . ? B9B B12B B10B 107.6(3) . . ? B13B B12B B10B 60.7(2) . . ? B11B B12B B10B 105.4(3) . . ? C6B B12B H12B 123.1 . . ? B9B B12B H12B 120.8 . . ? B13B B12B H12B 119.7 . . ? B11B B12B H12B 124.0 . . ? B10B B12B H12B 122.8 . . ? B12B B13B B7B 110.9(3) . . ? B12B B13B B8B 110.3(3) . . ? B7B B13B B8B 59.7(3) . . ? B12B B13B B11B 60.6(3) . . ? B7B B13B B11B 106.3(3) . . ? B8B B13B B11B 59.1(3) . . ? B12B B13B B10B 60.6(2) . . ? B7B B13B B10B 60.5(2) . . ? B8B B13B B10B 107.4(3) . . ? B11B B13B B10B 105.5(3) . . ? B12B B13B H13B 119.2 . . ? B7B B13B H13B 121.2 . . ? B8B B13B H13B 121.5 . . ? B11B B13B H13B 123.7 . . ? B10B B13B H13B 122.7 . . ? C41B C40B C45B 116.9(3) . . ? C41B C40B C47B 123.9(3) . . ? C45B C40B C47B 119.2(3) . . ? C41B C40B Ru4B 70.0(2) . . ? C45B C40B Ru4B 68.15(19) . . ? C47B C40B Ru4B 132.3(2) . . ? C42B C41B C40B 121.3(3) . . ? C42B C41B Ru4B 71.2(2) . . ? C40B C41B Ru4B 73.7(2) . . ? C42B C41B H41B 118.9 . . ? C40B C41B H41B 118.9 . . ? Ru4B C41B H41B 118.9 . . ? C41B C42B C43B 121.3(3) . . ? C41B C42B Ru4B 72.0(2) . . ? C43B C42B Ru4B 73.39(19) . . ? C41B C42B H42B 119.0 . . ? C43B C42B H42B 119.0 . . ? Ru4B C42B H42B 119.0 . . ? C42B C43B C44B 118.0(3) . . ? C42B C43B C46B 121.4(3) . . ? C44B C43B C46B 120.6(3) . . ? C42B C43B Ru4B 70.1(2) . . ? C44B C43B Ru4B 69.3(2) . . ? C46B C43B Ru4B 130.5(2) . . ? C45B C44B C43B 120.1(3) . . ? C45B C44B Ru4B 70.7(2) . . ? C43B C44B Ru4B 73.9(2) . . ? C45B C44B H44B 119.6 . . ? C43B C44B H44B 119.6 . . ? Ru4B C44B H44B 119.6 . . ? C44B C45B C40B 122.1(3) . . ? C44B C45B Ru4B 71.9(2) . . ? C40B C45B Ru4B 75.0(2) . . ? C44B C45B H45B 118.7 . . ? C40B C45B H45B 118.7 . . ? Ru4B C45B H45B 118.7 . . ? C43B C46B H46F 109.5 . . ? C43B C46B H46E 109.5 . . ? H46F C46B H46E 109.5 . . ? C43B C46B H46D 109.5 . . ? H46F C46B H46D 109.5 . . ? H46E C46B H46D 109.5 . . ? C40B C47B C49B 113.8(3) . . ? C40B C47B C48B 108.4(3) . . ? C49B C47B C48B 111.3(3) . . ? C40B C47B H47B 107.7 . . ? C49B C47B H47B 107.7 . . ? C48B C47B H47B 107.7 . . ? C47B C48B H48F 109.5 . . ? C47B C48B H48G 109.5 . . ? H48F C48B H48G 109.5 . . ? C47B C48B H48H 109.5 . . ? H48F C48B H48H 109.5 . . ? H48G C48B H48H 109.5 . . ? C47B C49B H49E 109.5 . . ? C47B C49B H49F 109.5 . . ? H49E C49B H49F 109.5 . . ? C47B C49B H49D 109.5 . . ? H49E C49B H49D 109.5 . . ? H49F C49B H49D 109.5 . . ? _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 0.682 _refine_diff_density_min -0.728 _refine_diff_density_rms 0.140 #===end data_2 _database_code_depnum_ccdc_archive 'CCDC 261240' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C20 H26 B10 Ru' _chemical_formula_sum 'C20 H26 B10 Ru' _chemical_formula_weight 475.58 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1)/n loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 8.3001(13) _cell_length_b 16.521(2) _cell_length_c 15.660(3) _cell_angle_alpha 90.00 _cell_angle_beta 98.907(18) _cell_angle_gamma 90.00 _cell_volume 2121.6(6) _cell_formula_units_Z 4 _cell_measurement_temperature 160(2) _cell_measurement_reflns_used 32 _cell_measurement_theta_min 2.88 _cell_measurement_theta_max 12.53 _exptl_crystal_description plate _exptl_crystal_colour yellow _exptl_crystal_size_max 0.4 _exptl_crystal_size_mid 0.3 _exptl_crystal_size_min 0.1 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.489 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 960 _exptl_absorpt_coefficient_mu 0.745 _exptl_absorpt_correction_type psi-scan _exptl_absorpt_correction_T_min 0.7497 _exptl_absorpt_correction_T_max 0.8361 _exptl_absorpt_process_details 'North et al., 1968' _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 3 _diffrn_standards_interval_count 97 _diffrn_standards_interval_time ? _diffrn_standards_decay_% none _diffrn_reflns_number 4852 _diffrn_reflns_av_R_equivalents 0.0325 _diffrn_reflns_av_sigmaI/netI 0.0412 _diffrn_reflns_limit_h_min -1 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_k_min -1 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_theta_min 2.47 _diffrn_reflns_theta_max 25.00 _reflns_number_total 3695 _reflns_number_gt 3267 _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 fullcycle _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0282P)^2^+0.7792P] 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 3695 _refine_ls_number_parameters 353 _refine_ls_number_restraints 34 _refine_ls_R_factor_all 0.0324 _refine_ls_R_factor_gt 0.0264 _refine_ls_wR_factor_ref 0.0681 _refine_ls_wR_factor_gt 0.0651 _refine_ls_goodness_of_fit_ref 1.030 _refine_ls_restrained_S_all 1.027 _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 0.22542(2) 0.720191(11) 0.844584(11) 0.01748(8) Uani 1 1 d . A . C1 C 0.3055(3) 0.84471(14) 0.85528(14) 0.0189(5) Uani 1 1 d . A . B2 B 0.4640(3) 0.79497(16) 0.85328(17) 0.0196(5) Uani 1 1 d D . . H2C H 0.564(3) 0.8003(16) 0.9080(14) 0.023 Uiso 1 1 d D . . B3 B 0.1582(4) 0.84329(18) 0.78050(18) 0.0234(6) Uani 1 1 d D . . H3C H 0.049(3) 0.8765(15) 0.7910(17) 0.028 Uiso 1 1 d D . . B5 B 0.3918(4) 0.87694(17) 0.76419(18) 0.0232(6) Uani 1 1 d D A . H5C H 0.432(3) 0.9400(11) 0.7784(17) 0.028 Uiso 1 1 d D . . C6 C 0.4620(3) 0.70803(14) 0.78594(14) 0.0182(5) Uani 1 1 d . A . B7 B 0.1297(4) 0.75955(19) 0.70580(18) 0.0248(6) Uani 1 1 d D A . H7C H 0.001(2) 0.7435(18) 0.6836(18) 0.030 Uiso 1 1 d D . . B8 B 0.2187(4) 0.85032(19) 0.67415(18) 0.0265(6) Uani 1 1 d D A . H8C H 0.150(3) 0.8959(15) 0.6344(16) 0.032 Uiso 1 1 d D . . B9 B 0.5511(4) 0.79557(17) 0.75555(18) 0.0224(6) Uani 1 1 d D A . H9C H 0.683(2) 0.8047(17) 0.7673(17) 0.027 Uiso 1 1 d D . . B10 B 0.2882(3) 0.68333(18) 0.71634(17) 0.0219(6) Uani 1 1 d D A . H10C H 0.268(3) 0.6196(11) 0.6999(17) 0.026 Uiso 1 1 d D . . B11 B 0.4210(4) 0.83097(19) 0.66386(18) 0.0259(6) Uani 1 1 d D . . H11C H 0.478(3) 0.8695(15) 0.6191(16) 0.031 Uiso 1 1 d D . . B12 B 0.4641(4) 0.72639(18) 0.67838(18) 0.0243(6) Uani 1 1 d D A . H12C H 0.540(3) 0.6874(16) 0.6444(16) 0.029 Uiso 1 1 d D . . B13 B 0.2664(4) 0.7569(2) 0.63099(18) 0.0270(6) Uani 1 1 d D A . H13C H 0.221(4) 0.7382(18) 0.5649(12) 0.032 Uiso 1 1 d D . . C11 C 0.2992(3) 0.90126(14) 0.93019(15) 0.0199(5) Uani 1 1 d . . . C12 C 0.2142(3) 0.97414(16) 0.91726(17) 0.0278(6) Uani 1 1 d . A . H12 H 0.1605 0.9874 0.8610 0.033 Uiso 1 1 calc R . . C13 C 0.2063(4) 1.02751(17) 0.98440(18) 0.0350(6) Uani 1 1 d . . . H13 H 0.1477 1.0768 0.9740 0.042 Uiso 1 1 calc R A . C14 C 0.2837(4) 1.00917(17) 1.06692(18) 0.0339(6) Uani 1 1 d . A . H14 H 0.2776 1.0454 1.1135 0.041 Uiso 1 1 calc R . . C15 C 0.3701(4) 0.93755(17) 1.08081(17) 0.0321(6) Uani 1 1 d . . . H15 H 0.4240 0.9248 1.1372 0.039 Uiso 1 1 calc R A . C16 C 0.3789(3) 0.88408(15) 1.01331(16) 0.0260(5) Uani 1 1 d . A . H16 H 0.4398 0.8354 1.0238 0.031 Uiso 1 1 calc R . . C41A C 0.243(2) 0.6004(9) 0.9103(12) 0.031(3) Uani 0.62(4) 1 d PU A 1 H41A H 0.3239 0.5599 0.9082 0.037 Uiso 0.62(4) 1 calc PR A 1 C42A C 0.100(2) 0.6008(10) 0.8487(10) 0.033(3) Uani 0.62(4) 1 d PU A 1 H42A H 0.0801 0.5585 0.8073 0.039 Uiso 0.62(4) 1 calc PR A 1 C43A C -0.0152(17) 0.6648(12) 0.8488(11) 0.032(3) Uani 0.62(4) 1 d PU A 1 H43A H -0.1096 0.6667 0.8059 0.039 Uiso 0.62(4) 1 calc PR A 1 C44A C 0.012(2) 0.7254(10) 0.9129(12) 0.034(3) Uani 0.62(4) 1 d PU A 1 H44A H -0.0625 0.7692 0.9122 0.041 Uiso 0.62(4) 1 calc PR A 1 C45A C 0.147(2) 0.7209(9) 0.9769(9) 0.034(3) Uani 0.62(4) 1 d PU A 1 H45A H 0.1585 0.7592 1.0228 0.041 Uiso 0.62(4) 1 calc PR A 1 C46A C 0.267(2) 0.6611(12) 0.9757(10) 0.038(3) Uani 0.62(4) 1 d PU A 1 H46A H 0.3628 0.6612 1.0178 0.045 Uiso 0.62(4) 1 calc PR A 1 C41B C 0.138(3) 0.5942(14) 0.8630(17) 0.031(5) Uani 0.38(4) 1 d PGU A 2 H41B H 0.1467 0.5475 0.8284 0.037 Uiso 0.38(4) 1 calc PR A 2 C42B C 0.006(3) 0.6461(16) 0.8436(14) 0.026(4) Uani 0.38(4) 1 d PGU A 2 H42B H -0.0762 0.6349 0.7958 0.031 Uiso 0.38(4) 1 calc PR A 2 C43B C -0.006(2) 0.7143(14) 0.8941(17) 0.022(4) Uani 0.38(4) 1 d PGU A 2 H43B H -0.0965 0.7498 0.8809 0.027 Uiso 0.38(4) 1 calc PR A 2 C44B C 0.114(3) 0.7307(13) 0.9641(15) 0.037(5) Uani 0.38(4) 1 d PGU A 2 H44B H 0.1062 0.7773 0.9986 0.045 Uiso 0.38(4) 1 calc PR A 2 C45B C 0.247(3) 0.6787(17) 0.9835(14) 0.035(5) Uani 0.38(4) 1 d PGU A 2 H45B H 0.3290 0.6899 1.0313 0.042 Uiso 0.38(4) 1 calc PR A 2 C46B C 0.259(3) 0.6105(16) 0.9330(19) 0.034(5) Uani 0.38(4) 1 d PGU A 2 H46B H 0.3493 0.5750 0.9462 0.040 Uiso 0.38(4) 1 calc PR A 2 C61 C 0.5692(3) 0.63805(14) 0.82339(15) 0.0197(5) Uani 1 1 d . . . C62 C 0.5996(3) 0.57255(15) 0.77088(15) 0.0232(5) Uani 1 1 d . A . H62 H 0.5555 0.5732 0.7112 0.028 Uiso 1 1 calc R . . C63 C 0.6927(3) 0.50706(15) 0.80462(17) 0.0269(6) Uani 1 1 d . . . H63 H 0.7114 0.4634 0.7679 0.032 Uiso 1 1 calc R A . C64 C 0.7586(3) 0.50480(15) 0.89128(17) 0.0274(6) Uani 1 1 d . A . H64 H 0.8235 0.4601 0.9142 0.033 Uiso 1 1 calc R . . C65 C 0.7290(3) 0.56839(15) 0.94429(16) 0.0253(5) Uani 1 1 d . . . H65 H 0.7732 0.5671 1.0040 0.030 Uiso 1 1 calc R A . C66 C 0.6348(3) 0.63428(15) 0.91079(15) 0.0217(5) Uani 1 1 d . A . H66 H 0.6150 0.6773 0.9481 0.026 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ru4 0.01753(12) 0.01751(11) 0.01764(12) -0.00005(7) 0.00350(8) -0.00390(7) C1 0.0215(12) 0.0164(11) 0.0185(11) 0.0021(9) 0.0020(9) -0.0037(10) B2 0.0222(14) 0.0178(13) 0.0174(12) 0.0018(10) -0.0008(11) -0.0039(11) B3 0.0226(14) 0.0227(14) 0.0241(13) 0.0038(12) 0.0007(11) 0.0001(12) B5 0.0257(15) 0.0220(14) 0.0213(13) 0.0068(11) 0.0015(11) -0.0024(12) C6 0.0193(12) 0.0225(12) 0.0129(10) -0.0021(9) 0.0029(9) -0.0029(10) B7 0.0221(14) 0.0294(15) 0.0208(13) -0.0017(12) -0.0031(11) -0.0019(12) B8 0.0293(15) 0.0300(16) 0.0183(13) 0.0048(12) -0.0027(11) -0.0018(13) B9 0.0233(14) 0.0221(14) 0.0221(13) 0.0031(11) 0.0042(11) -0.0057(11) B10 0.0212(14) 0.0252(15) 0.0190(13) -0.0017(11) 0.0017(11) -0.0051(11) B11 0.0262(15) 0.0323(16) 0.0189(13) 0.0070(12) 0.0021(11) -0.0056(13) B12 0.0258(15) 0.0302(15) 0.0179(13) 0.0017(11) 0.0063(11) -0.0031(12) B13 0.0278(16) 0.0359(17) 0.0160(13) 0.0018(12) -0.0012(11) -0.0028(13) C11 0.0204(12) 0.0181(12) 0.0213(11) 0.0002(9) 0.0030(9) -0.0031(10) C12 0.0316(14) 0.0221(12) 0.0277(13) 0.0034(11) -0.0014(11) 0.0035(11) C13 0.0409(17) 0.0227(14) 0.0415(16) -0.0024(12) 0.0070(13) 0.0046(12) C14 0.0418(16) 0.0287(15) 0.0328(14) -0.0111(12) 0.0108(12) -0.0030(12) C15 0.0411(16) 0.0314(14) 0.0222(13) -0.0023(11) -0.0001(11) -0.0015(12) C16 0.0317(14) 0.0205(13) 0.0243(12) 0.0005(10) -0.0008(11) 0.0032(11) C41A 0.036(6) 0.022(3) 0.038(8) 0.009(4) 0.018(4) -0.001(4) C42A 0.033(6) 0.030(6) 0.040(5) -0.010(5) 0.020(4) -0.018(4) C43A 0.016(3) 0.030(7) 0.051(6) 0.000(4) 0.008(3) -0.010(4) C44A 0.043(6) 0.028(4) 0.039(7) -0.007(4) 0.025(4) -0.007(4) C45A 0.047(6) 0.039(6) 0.022(4) -0.003(4) 0.027(4) -0.021(4) C46A 0.044(5) 0.047(7) 0.024(4) 0.014(4) 0.008(3) -0.006(4) C41B 0.042(13) 0.012(5) 0.042(10) 0.002(5) 0.021(8) -0.006(7) C42B 0.028(8) 0.026(11) 0.028(5) -0.009(6) 0.015(5) -0.013(6) C43B 0.016(5) 0.020(8) 0.033(10) 0.002(6) 0.012(5) -0.004(5) C44B 0.058(12) 0.025(6) 0.032(9) -0.004(6) 0.014(7) -0.011(6) C45B 0.036(8) 0.048(13) 0.021(6) 0.010(6) 0.006(6) -0.020(8) C46B 0.027(6) 0.034(10) 0.040(14) 0.021(8) 0.007(7) -0.006(6) C61 0.0186(12) 0.0188(12) 0.0227(11) 0.0008(9) 0.0067(9) -0.0042(9) C62 0.0219(12) 0.0250(13) 0.0231(12) -0.0040(10) 0.0048(10) -0.0051(10) C63 0.0293(13) 0.0181(12) 0.0348(14) -0.0059(10) 0.0102(11) -0.0018(10) C64 0.0293(14) 0.0206(13) 0.0340(14) 0.0061(11) 0.0102(12) 0.0026(11) C65 0.0279(14) 0.0256(13) 0.0233(12) 0.0045(10) 0.0067(10) -0.0011(11) C66 0.0227(13) 0.0206(12) 0.0224(12) -0.0007(9) 0.0057(10) -0.0011(10) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ru4 C1 2.160(2) . ? Ru4 C43B 2.18(2) . ? Ru4 C42B 2.19(3) . ? Ru4 C43A 2.207(17) . ? Ru4 C44A 2.210(19) . ? Ru4 C44B 2.22(2) . ? Ru4 C41A 2.225(18) . ? Ru4 B10 2.236(3) . ? Ru4 C42A 2.237(19) . ? Ru4 C41B 2.24(3) . ? Ru4 C46A 2.252(17) . ? Ru4 C45B 2.26(2) . ? C1 C11 1.507(3) . ? C1 B2 1.555(4) . ? C1 B3 1.557(4) . ? C1 B5 1.774(4) . ? B2 C6 1.781(3) . ? B2 B9 1.791(4) . ? B2 B5 1.970(4) . ? B2 H2C 1.101(17) . ? B3 B7 1.804(4) . ? B3 B8 1.816(4) . ? B3 B5 2.070(4) . ? B3 H3C 1.094(17) . ? B5 B11 1.795(4) . ? B5 B8 1.902(4) . ? B5 B9 1.905(4) . ? B5 H5C 1.106(17) . ? C6 C61 1.520(3) . ? C6 B12 1.714(4) . ? C6 B10 1.717(4) . ? C6 B9 1.724(4) . ? B7 B13 1.753(4) . ? B7 B8 1.776(4) . ? B7 B10 1.810(4) . ? B7 H7C 1.106(17) . ? B8 B11 1.742(4) . ? B8 B13 1.755(4) . ? B8 H8C 1.081(17) . ? B9 B12 1.737(4) . ? B9 B11 1.758(4) . ? B9 H9C 1.089(17) . ? B10 B13 1.795(4) . ? B10 B12 1.806(4) . ? B10 H10C 1.091(17) . ? B11 B12 1.772(4) . ? B11 B13 1.791(4) . ? B11 H11C 1.107(17) . ? B12 B13 1.766(4) . ? B12 H12C 1.098(17) . ? B13 H13C 1.089(17) . ? C11 C12 1.394(3) . ? C11 C16 1.395(3) . ? C12 C13 1.382(4) . ? C12 H12 0.9500 . ? C13 C14 1.385(4) . ? C13 H13 0.9500 . ? C14 C15 1.383(4) . ? C14 H14 0.9500 . ? C15 C16 1.388(4) . ? C15 H15 0.9500 . ? C16 H16 0.9500 . ? C41A C42A 1.413(11) . ? C41A C46A 1.425(11) . ? C41A H41A 0.9500 . ? C42A C43A 1.426(11) . ? C42A H42A 0.9500 . ? C43A C44A 1.411(11) . ? C43A H43A 0.9500 . ? C44A C45A 1.385(13) . ? C44A H44A 0.9500 . ? C45A C46A 1.407(12) . ? C45A H45A 0.9500 . ? C46A H46A 0.9500 . ? C41B C42B 1.3900 . ? C41B C46B 1.3900 . ? C41B H41B 0.9500 . ? C42B C43B 1.3900 . ? C42B H42B 0.9500 . ? C43B C44B 1.3900 . ? C43B H43B 0.9500 . ? C44B C45B 1.3900 . ? C44B H44B 0.9500 . ? C45B C46B 1.3900 . ? C45B H45B 0.9500 . ? C46B H46B 0.9500 . ? C61 C66 1.394(3) . ? C61 C62 1.405(3) . ? C62 C63 1.386(4) . ? C62 H62 0.9500 . ? C63 C64 1.383(4) . ? C63 H63 0.9500 . ? C64 C65 1.385(4) . ? C64 H64 0.9500 . ? C65 C66 1.394(4) . ? C65 H65 0.9500 . ? C66 H66 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 Ru4 C43B 107.0(6) . . ? C1 Ru4 C42B 141.0(7) . . ? C43B Ru4 C42B 37.1(4) . . ? C1 Ru4 C43A 131.4(5) . . ? C43B Ru4 C43A 28.4(8) . . ? C42B Ru4 C43A 9.7(8) . . ? C1 Ru4 C44A 100.7(5) . . ? C43B Ru4 C44A 9.3(8) . . ? C42B Ru4 C44A 45.4(8) . . ? C43A Ru4 C44A 37.3(4) . . ? C1 Ru4 C44B 91.3(6) . . ? C43B Ru4 C44B 36.8(4) . . ? C42B Ru4 C44B 66.2(6) . . ? C43A Ru4 C44B 60.7(8) . . ? C44A Ru4 C44B 28.2(8) . . ? C1 Ru4 C41A 144.4(5) . . ? C43B Ru4 C41A 78.2(8) . . ? C42B Ru4 C41A 60.2(8) . . ? C43A Ru4 C41A 67.3(5) . . ? C44A Ru4 C41A 79.2(5) . . ? C44B Ru4 C41A 71.7(8) . . ? C1 Ru4 B10 102.56(9) . . ? C43B Ru4 B10 130.4(7) . . ? C42B Ru4 B10 98.6(6) . . ? C43A Ru4 B10 104.6(5) . . ? C44A Ru4 B10 139.6(5) . . ? C44B Ru4 B10 164.7(6) . . ? C41A Ru4 B10 99.5(5) . . ? C1 Ru4 C42A 167.6(5) . . ? C43B Ru4 C42A 60.7(8) . . ? C42B Ru4 C42A 28.1(8) . . ? C43A Ru4 C42A 37.4(4) . . ? C44A Ru4 C42A 66.9(5) . . ? C44B Ru4 C42A 77.8(8) . . ? C41A Ru4 C42A 36.9(4) . . ? B10 Ru4 C42A 87.7(4) . . ? C1 Ru4 C41B 167.9(6) . . ? C43B Ru4 C41B 66.0(6) . . ? C42B Ru4 C41B 36.6(4) . . ? C43A Ru4 C41B 45.5(8) . . ? C44A Ru4 C41B 71.0(8) . . ? C44B Ru4 C41B 77.2(6) . . ? C41A Ru4 C41B 27.5(8) . . ? B10 Ru4 C41B 89.3(6) . . ? C42A Ru4 C41B 9.7(8) . . ? C1 Ru4 C46A 109.9(5) . . ? C43B Ru4 C46A 71.1(8) . . ? C42B Ru4 C46A 77.0(9) . . ? C43A Ru4 C46A 78.8(5) . . ? C44A Ru4 C46A 66.2(5) . . ? C44B Ru4 C46A 44.7(8) . . ? C41A Ru4 C46A 37.1(4) . . ? B10 Ru4 C46A 132.6(5) . . ? C42A Ru4 C46A 66.3(5) . . ? C41B Ru4 C46A 59.1(9) . . ? C1 Ru4 C45B 103.7(7) . . ? C43B Ru4 C45B 65.6(6) . . ? C42B Ru4 C45B 77.2(6) . . ? C43A Ru4 C45B 77.4(8) . . ? C44A Ru4 C45B 59.7(8) . . ? C44B Ru4 C45B 36.1(4) . . ? C41A Ru4 C45B 45.2(8) . . ? B10 Ru4 C45B 141.9(7) . . ? C42A Ru4 C45B 70.9(8) . . ? C41B Ru4 C45B 64.7(6) . . ? C46A Ru4 C45B 9.3(9) . . ? C11 C1 B2 118.3(2) . . ? C11 C1 B3 118.5(2) . . ? B2 C1 B3 123.0(2) . . ? C11 C1 B5 120.45(19) . . ? B2 C1 B5 72.21(17) . . ? B3 C1 B5 76.55(17) . . ? C11 C1 Ru4 127.12(16) . . ? B2 C1 Ru4 75.30(14) . . ? B3 C1 Ru4 74.40(14) . . ? B5 C1 Ru4 112.40(15) . . ? C1 B2 C6 120.5(2) . . ? C1 B2 B9 118.0(2) . . ? C6 B2 B9 57.74(14) . . ? C1 B2 B5 59.04(15) . . ? C6 B2 B5 99.28(17) . . ? B9 B2 B5 60.65(15) . . ? C1 B2 Ru4 64.26(13) . . ? C6 B2 Ru4 66.80(12) . . ? B9 B2 Ru4 113.99(16) . . ? B5 B2 Ru4 99.28(14) . . ? C1 B2 H2C 118.8(14) . . ? C6 B2 H2C 117.5(14) . . ? B9 B2 H2C 107.9(14) . . ? B5 B2 H2C 127.4(14) . . ? Ru4 B2 H2C 128.5(14) . . ? C1 B3 B7 120.6(2) . . ? C1 B3 B8 113.1(2) . . ? B7 B3 B8 58.76(16) . . ? C1 B3 B5 56.46(15) . . ? B7 B3 B5 99.05(19) . . ? B8 B3 B5 58.17(15) . . ? C1 B3 Ru4 64.88(13) . . ? B7 B3 Ru4 66.61(13) . . ? B8 B3 Ru4 111.97(17) . . ? B5 B3 Ru4 97.06(14) . . ? C1 B3 H3C 116.9(14) . . ? B7 B3 H3C 116.9(15) . . ? B8 B3 H3C 117.3(14) . . ? B5 B3 H3C 134.3(15) . . ? Ru4 B3 H3C 121.9(15) . . ? C1 B5 B11 134.7(2) . . ? C1 B5 B8 100.03(18) . . ? B11 B5 B8 56.11(16) . . ? C1 B5 B9 102.49(17) . . ? B11 B5 B9 56.62(15) . . ? B8 B5 B9 103.71(19) . . ? C1 B5 B2 48.75(13) . . ? B11 B5 B2 105.15(19) . . ? B8 B5 B2 118.56(19) . . ? B9 B5 B2 55.03(14) . . ? C1 B5 B3 46.99(13) . . ? B11 B5 B3 104.52(19) . . ? B8 B5 B3 54.21(14) . . ? B9 B5 B3 119.52(18) . . ? B2 B5 B3 85.18(15) . . ? C1 B5 H5C 105.4(14) . . ? B11 B5 H5C 119.9(14) . . ? B8 B5 H5C 122.4(14) . . ? B9 B5 H5C 119.4(15) . . ? B2 B5 H5C 117.2(14) . . ? B3 B5 H5C 119.0(15) . . ? C61 C6 B12 114.8(2) . . ? C61 C6 B10 116.63(19) . . ? B12 C6 B10 63.49(16) . . ? C61 C6 B9 119.6(2) . . ? B12 C6 B9 60.69(15) . . ? B10 C6 B9 112.22(19) . . ? C61 C6 B2 115.72(18) . . ? B12 C6 B2 116.02(19) . . ? B10 C6 B2 119.8(2) . . ? B9 C6 B2 61.43(15) . . ? C61 C6 Ru4 113.38(15) . . ? B12 C6 Ru4 121.04(16) . . ? B10 C6 Ru4 65.75(12) . . ? B9 C6 Ru4 117.75(15) . . ? B2 C6 Ru4 67.88(12) . . ? B13 B7 B8 59.63(18) . . ? B13 B7 B3 114.8(2) . . ? B8 B7 B3 60.98(16) . . ? B13 B7 B10 60.46(17) . . ? B8 B7 B10 106.6(2) . . ? B3 B7 B10 117.0(2) . . ? B13 B7 Ru4 117.50(18) . . ? B8 B7 Ru4 113.99(16) . . ? B3 B7 Ru4 67.09(12) . . ? B10 B7 Ru4 64.87(12) . . ? B13 B7 H7C 118.6(15) . . ? B8 B7 H7C 122.6(15) . . ? B3 B7 H7C 114.3(16) . . ? B10 B7 H7C 121.1(16) . . ? Ru4 B7 H7C 114.1(15) . . ? B11 B8 B13 61.61(18) . . ? B11 B8 B7 108.6(2) . . ? B13 B8 B7 59.54(17) . . ? B11 B8 B3 118.7(2) . . ? B13 B8 B3 114.1(2) . . ? B7 B8 B3 60.27(16) . . ? B11 B8 B5 58.84(16) . . ? B13 B8 B5 107.4(2) . . ? B7 B8 B5 106.70(18) . . ? B3 B8 B5 67.61(16) . . ? B11 B8 H8C 120.2(16) . . ? B13 B8 H8C 121.4(15) . . ? B7 B8 H8C 123.1(16) . . ? B3 B8 H8C 112.2(15) . . ? B5 B8 H8C 122.3(16) . . ? C6 B9 B12 59.36(15) . . ? C6 B9 B11 105.6(2) . . ? B12 B9 B11 60.93(17) . . ? C6 B9 B2 60.82(14) . . ? B12 B9 B2 114.3(2) . . ? B11 B9 B2 114.9(2) . . ? C6 B9 B5 103.90(19) . . ? B12 B9 B5 107.2(2) . . ? B11 B9 B5 58.53(16) . . ? B2 B9 B5 64.32(16) . . ? C6 B9 H9C 122.1(15) . . ? B12 B9 H9C 120.4(15) . . ? B11 B9 H9C 124.3(15) . . ? B2 B9 H9C 112.6(14) . . ? B5 B9 H9C 125.4(16) . . ? C6 B10 B13 106.8(2) . . ? C6 B10 B12 58.17(15) . . ? B13 B10 B12 58.76(16) . . ? C6 B10 B7 114.8(2) . . ? B13 B10 B7 58.20(17) . . ? B12 B10 B7 108.0(2) . . ? C6 B10 Ru4 69.81(12) . . ? B13 B10 Ru4 118.28(18) . . ? B12 B10 Ru4 120.07(16) . . ? B7 B10 Ru4 68.00(13) . . ? C6 B10 H10C 117.4(15) . . ? B13 B10 H10C 119.0(15) . . ? B12 B10 H10C 113.7(15) . . ? B7 B10 H10C 124.7(15) . . ? Ru4 B10 H10C 115.3(15) . . ? B8 B11 B9 117.7(2) . . ? B8 B11 B12 110.2(2) . . ? B9 B11 B12 58.97(16) . . ? B8 B11 B13 59.55(17) . . ? B9 B11 B13 109.2(2) . . ? B12 B11 B13 59.45(17) . . ? B8 B11 B5 65.05(17) . . ? B9 B11 B5 64.85(16) . . ? B12 B11 B5 110.62(19) . . ? B13 B11 B5 110.6(2) . . ? B8 B11 H11C 117.8(15) . . ? B9 B11 H11C 116.2(15) . . ? B12 B11 H11C 123.0(15) . . ? B13 B11 H11C 124.7(15) . . ? B5 B11 H11C 116.1(15) . . ? C6 B12 B9 59.95(15) . . ? C6 B12 B13 108.3(2) . . ? B9 B12 B13 111.3(2) . . ? C6 B12 B11 105.43(19) . . ? B9 B12 B11 60.10(16) . . ? B13 B12 B11 60.80(17) . . ? C6 B12 B10 58.34(15) . . ? B9 B12 B10 107.48(19) . . ? B13 B12 B10 60.31(17) . . ? B11 B12 B10 105.6(2) . . ? C6 B12 H12C 117.9(15) . . ? B9 B12 H12C 121.0(15) . . ? B13 B12 H12C 122.1(15) . . ? B11 B12 H12C 129.1(15) . . ? B10 B12 H12C 119.0(16) . . ? B7 B13 B8 60.83(18) . . ? B7 B13 B12 112.4(2) . . ? B8 B13 B12 109.8(2) . . ? B7 B13 B11 107.5(2) . . ? B8 B13 B11 58.84(17) . . ? B12 B13 B11 59.75(17) . . ? B7 B13 B10 61.34(17) . . ? B8 B13 B10 108.2(2) . . ? B12 B13 B10 60.93(16) . . ? B11 B13 B10 105.29(19) . . ? B7 B13 H13C 118.7(17) . . ? B8 B13 H13C 123.4(16) . . ? B12 B13 H13C 118.5(16) . . ? B11 B13 H13C 126.3(16) . . ? B10 B13 H13C 119.7(16) . . ? C12 C11 C16 117.9(2) . . ? C12 C11 C1 120.0(2) . . ? C16 C11 C1 122.1(2) . . ? C13 C12 C11 121.6(2) . . ? C13 C12 H12 119.2 . . ? C11 C12 H12 119.2 . . ? C12 C13 C14 120.0(3) . . ? C12 C13 H13 120.0 . . ? C14 C13 H13 120.0 . . ? C15 C14 C13 119.2(3) . . ? C15 C14 H14 120.4 . . ? C13 C14 H14 120.4 . . ? C14 C15 C16 120.8(2) . . ? C14 C15 H15 119.6 . . ? C16 C15 H15 119.6 . . ? C15 C16 C11 120.5(2) . . ? C15 C16 H16 119.7 . . ? C11 C16 H16 119.7 . . ? C42A C41A C46A 119.8(6) . . ? C42A C41A Ru4 72.0(7) . . ? C46A C41A Ru4 72.5(6) . . ? C42A C41A H41A 120.1 . . ? C46A C41A H41A 120.1 . . ? Ru4 C41A H41A 127.5 . . ? C41A C42A C43A 119.7(6) . . ? C41A C42A Ru4 71.1(6) . . ? C43A C42A Ru4 70.2(6) . . ? C41A C42A H42A 120.1 . . ? C43A C42A H42A 120.1 . . ? Ru4 C42A H42A 131.4 . . ? C44A C43A C42A 119.7(7) . . ? C44A C43A Ru4 71.5(7) . . ? C42A C43A Ru4 72.4(7) . . ? C44A C43A H43A 120.2 . . ? C42A C43A H43A 120.2 . . ? Ru4 C43A H43A 128.1 . . ? C45A C44A C43A 119.9(7) . . ? C45A C44A Ru4 74.2(7) . . ? C43A C44A Ru4 71.3(7) . . ? C45A C44A H44A 120.0 . . ? C43A C44A H44A 120.0 . . ? Ru4 C44A H44A 126.3 . . ? C44A C45A C46A 121.6(6) . . ? C44A C45A Ru4 69.7(7) . . ? C46A C45A Ru4 71.3(7) . . ? C44A C45A H45A 119.2 . . ? C46A C45A H45A 119.2 . . ? Ru4 C45A H45A 133.2 . . ? C45A C46A C41A 119.0(7) . . ? C45A C46A Ru4 72.5(6) . . ? C41A C46A Ru4 70.4(7) . . ? C45A C46A H46A 120.5 . . ? C41A C46A H46A 120.5 . . ? Ru4 C46A H46A 128.8 . . ? C42B C41B C46B 120.0 . . ? C42B C41B Ru4 70.0(8) . . ? C46B C41B Ru4 73.4(8) . . ? C42B C41B H41B 120.0 . . ? C46B C41B H41B 120.0 . . ? Ru4 C41B H41B 128.9 . . ? C43B C42B C41B 120.0 . . ? C43B C42B Ru4 71.1(8) . . ? C41B C42B Ru4 73.5(9) . . ? C43B C42B H42B 120.0 . . ? C41B C42B H42B 120.0 . . ? Ru4 C42B H42B 127.5 . . ? C42B C43B C44B 120.0 . . ? C42B C43B Ru4 71.9(9) . . ? C44B C43B Ru4 73.0(8) . . ? C42B C43B H43B 120.0 . . ? C44B C43B H43B 120.0 . . ? Ru4 C43B H43B 127.2 . . ? C45B C44B C43B 120.0 . . ? C45B C44B Ru4 73.7(9) . . ? C43B C44B Ru4 70.2(8) . . ? C45B C44B H44B 120.0 . . ? C43B C44B H44B 120.0 . . ? Ru4 C44B H44B 128.3 . . ? C44B C45B C46B 120.0 . . ? C44B C45B Ru4 70.2(8) . . ? C46B C45B Ru4 72.5(9) . . ? C44B C45B H45B 120.0 . . ? C46B C45B H45B 120.0 . . ? Ru4 C45B H45B 129.7 . . ? C45B C46B C41B 120.0 . . ? C45B C46B Ru4 71.8(8) . . ? C41B C46B Ru4 70.7(8) . . ? C45B C46B H46B 120.0 . . ? C41B C46B H46B 120.0 . . ? Ru4 C46B H46B 130.0 . . ? C66 C61 C62 117.5(2) . . ? C66 C61 C6 122.0(2) . . ? C62 C61 C6 120.5(2) . . ? C63 C62 C61 121.2(2) . . ? C63 C62 H62 119.4 . . ? C61 C62 H62 119.4 . . ? C64 C63 C62 120.5(2) . . ? C64 C63 H63 119.7 . . ? C62 C63 H63 119.7 . . ? C63 C64 C65 119.2(2) . . ? C63 C64 H64 120.4 . . ? C65 C64 H64 120.4 . . ? C64 C65 C66 120.5(2) . . ? C64 C65 H65 119.7 . . ? C66 C65 H65 119.7 . . ? C61 C66 C65 121.0(2) . . ? C61 C66 H66 119.5 . . ? C65 C66 H66 119.5 . . ? 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 C43B Ru4 C1 C11 42.3(7) . . . . ? C42B Ru4 C1 C11 60.6(9) . . . . ? C43A Ru4 C1 C11 59.2(6) . . . . ? C44A Ru4 C1 C11 35.2(5) . . . . ? C44B Ru4 C1 C11 8.4(7) . . . . ? C41A Ru4 C1 C11 -51.1(8) . . . . ? B10 Ru4 C1 C11 -178.1(2) . . . . ? C46A Ru4 C1 C11 -33.2(5) . . . . ? C45B Ru4 C1 C11 -25.9(7) . . . . ? C43B Ru4 C1 B2 157.0(7) . . . . ? C42B Ru4 C1 B2 175.2(9) . . . . ? C43A Ru4 C1 B2 173.9(6) . . . . ? C44A Ru4 C1 B2 149.8(5) . . . . ? C44B Ru4 C1 B2 123.1(7) . . . . ? C41A Ru4 C1 B2 63.6(8) . . . . ? B10 Ru4 C1 B2 -63.44(15) . . . . ? C46A Ru4 C1 B2 81.4(5) . . . . ? C45B Ru4 C1 B2 88.7(7) . . . . ? C43B Ru4 C1 B3 -71.9(7) . . . . ? C42B Ru4 C1 B3 -53.6(9) . . . . ? C43A Ru4 C1 B3 -55.0(6) . . . . ? C44A Ru4 C1 B3 -79.0(5) . . . . ? C44B Ru4 C1 B3 -105.8(7) . . . . ? C41A Ru4 C1 B3 -165.3(7) . . . . ? B10 Ru4 C1 B3 67.72(16) . . . . ? C46A Ru4 C1 B3 -147.4(5) . . . . ? C45B Ru4 C1 B3 -140.1(7) . . . . ? C43B Ru4 C1 B5 -139.8(7) . . . . ? C42B Ru4 C1 B5 -121.5(9) . . . . ? C43A Ru4 C1 B5 -122.9(6) . . . . ? C44A Ru4 C1 B5 -146.9(5) . . . . ? C44B Ru4 C1 B5 -173.7(7) . . . . ? C41A Ru4 C1 B5 126.8(7) . . . . ? B10 Ru4 C1 B5 -0.17(18) . . . . ? C46A Ru4 C1 B5 144.7(5) . . . . ? C45B Ru4 C1 B5 152.0(7) . . . . ? C11 C1 B2 C6 162.2(2) . . . . ? B3 C1 B2 C6 -22.2(3) . . . . ? B5 C1 B2 C6 -82.2(2) . . . . ? Ru4 C1 B2 C6 37.64(18) . . . . ? C11 C1 B2 B9 -130.7(2) . . . . ? B3 C1 B2 B9 44.9(3) . . . . ? B5 C1 B2 B9 -15.1(2) . . . . ? Ru4 C1 B2 B9 104.8(2) . . . . ? C11 C1 B2 B5 -115.6(2) . . . . ? B3 C1 B2 B5 60.0(2) . . . . ? Ru4 C1 B2 B5 119.86(14) . . . . ? C11 C1 B2 Ru4 124.6(2) . . . . ? B3 C1 B2 Ru4 -59.9(2) . . . . ? B5 C1 B2 Ru4 -119.86(14) . . . . ? C43B Ru4 B2 C1 -37.9(10) . . . . ? C44A Ru4 B2 C1 -43.2(6) . . . . ? C44B Ru4 B2 C1 -64.5(7) . . . . ? C41A Ru4 B2 C1 -144.3(5) . . . . ? B10 Ru4 B2 C1 118.46(14) . . . . ? C42A Ru4 B2 C1 -168.1(8) . . . . ? C41B Ru4 B2 C1 -161.2(10) . . . . ? C46A Ru4 B2 C1 -109.4(5) . . . . ? C45B Ru4 B2 C1 -99.9(7) . . . . ? C1 Ru4 B2 C6 -145.09(18) . . . . ? C43B Ru4 B2 C6 177.0(9) . . . . ? C44A Ru4 B2 C6 171.8(6) . . . . ? C44B Ru4 B2 C6 150.4(7) . . . . ? C41A Ru4 B2 C6 70.6(5) . . . . ? B10 Ru4 B2 C6 -26.63(12) . . . . ? C42A Ru4 B2 C6 46.8(8) . . . . ? C41B Ru4 B2 C6 53.7(10) . . . . ? C46A Ru4 B2 C6 105.5(5) . . . . ? C45B Ru4 B2 C6 115.0(7) . . . . ? C1 Ru4 B2 B9 -110.8(2) . . . . ? C43B Ru4 B2 B9 -148.7(10) . . . . ? C44A Ru4 B2 B9 -154.0(6) . . . . ? C44B Ru4 B2 B9 -175.3(7) . . . . ? C41A Ru4 B2 B9 104.9(5) . . . . ? B10 Ru4 B2 B9 7.65(17) . . . . ? C42A Ru4 B2 B9 81.1(8) . . . . ? C41B Ru4 B2 B9 88.0(10) . . . . ? C46A Ru4 B2 B9 139.8(5) . . . . ? C45B Ru4 B2 B9 149.3(7) . . . . ? C1 Ru4 B2 B5 -48.90(15) . . . . ? C43B Ru4 B2 B5 -86.8(10) . . . . ? C44A Ru4 B2 B5 -92.1(6) . . . . ? C44B Ru4 B2 B5 -113.4(7) . . . . ? C41A Ru4 B2 B5 166.8(5) . . . . ? B10 Ru4 B2 B5 69.56(15) . . . . ? C42A Ru4 B2 B5 143.0(8) . . . . ? C41B Ru4 B2 B5 149.9(10) . . . . ? C46A Ru4 B2 B5 -158.3(5) . . . . ? C45B Ru4 B2 B5 -148.8(7) . . . . ? C11 C1 B3 B7 -162.3(2) . . . . ? B2 C1 B3 B7 22.1(3) . . . . ? B5 C1 B3 B7 80.1(2) . . . . ? Ru4 C1 B3 B7 -38.2(2) . . . . ? C11 C1 B3 B8 131.4(2) . . . . ? B2 C1 B3 B8 -44.1(3) . . . . ? B5 C1 B3 B8 13.8(2) . . . . ? Ru4 C1 B3 B8 -104.4(2) . . . . ? C11 C1 B3 B5 117.6(2) . . . . ? B2 C1 B3 B5 -58.0(2) . . . . ? Ru4 C1 B3 B5 -118.27(14) . . . . ? C11 C1 B3 Ru4 -124.1(2) . . . . ? B2 C1 B3 Ru4 60.3(2) . . . . ? B5 C1 B3 Ru4 118.27(14) . . . . ? C43B Ru4 B3 C1 114.6(7) . . . . ? C42B Ru4 B3 C1 147.3(7) . . . . ? C43A Ru4 B3 C1 141.0(5) . . . . ? C44A Ru4 B3 C1 105.3(5) . . . . ? C44B Ru4 B3 C1 78.8(6) . . . . ? B10 Ru4 B3 C1 -115.06(15) . . . . ? C42A Ru4 B3 C1 162.7(6) . . . . ? C41B Ru4 B3 C1 162.5(11) . . . . ? C46A Ru4 B3 C1 53.2(7) . . . . ? C45B Ru4 B3 C1 56.6(8) . . . . ? C1 Ru4 B3 B7 144.5(2) . . . . ? C43B Ru4 B3 B7 -100.9(7) . . . . ? C42B Ru4 B3 B7 -68.1(7) . . . . ? C43A Ru4 B3 B7 -74.5(5) . . . . ? C44A Ru4 B3 B7 -110.2(5) . . . . ? C44B Ru4 B3 B7 -136.7(6) . . . . ? B10 Ru4 B3 B7 29.49(14) . . . . ? C42A Ru4 B3 B7 -52.7(6) . . . . ? C41B Ru4 B3 B7 -52.9(11) . . . . ? C46A Ru4 B3 B7 -162.2(7) . . . . ? C45B Ru4 B3 B7 -158.9(8) . . . . ? C1 Ru4 B3 B8 106.2(2) . . . . ? C43B Ru4 B3 B8 -139.3(7) . . . . ? C42B Ru4 B3 B8 -106.5(7) . . . . ? C43A Ru4 B3 B8 -112.9(5) . . . . ? C44A Ru4 B3 B8 -148.6(5) . . . . ? C44B Ru4 B3 B8 -175.1(6) . . . . ? B10 Ru4 B3 B8 -8.89(17) . . . . ? C42A Ru4 B3 B8 -91.1(6) . . . . ? C41B Ru4 B3 B8 -91.3(11) . . . . ? C46A Ru4 B3 B8 159.4(7) . . . . ? C45B Ru4 B3 B8 162.8(8) . . . . ? C1 Ru4 B3 B5 47.71(14) . . . . ? C43B Ru4 B3 B5 162.3(7) . . . . ? C42B Ru4 B3 B5 -165.0(7) . . . . ? C43A Ru4 B3 B5 -171.3(5) . . . . ? C44A Ru4 B3 B5 153.0(5) . . . . ? C44B Ru4 B3 B5 126.5(6) . . . . ? B10 Ru4 B3 B5 -67.35(14) . . . . ? C42A Ru4 B3 B5 -149.6(6) . . . . ? C41B Ru4 B3 B5 -149.8(11) . . . . ? C46A Ru4 B3 B5 100.9(7) . . . . ? C45B Ru4 B3 B5 104.3(8) . . . . ? C11 C1 B5 B11 -179.3(3) . . . . ? B2 C1 B5 B11 67.8(3) . . . . ? B3 C1 B5 B11 -63.9(3) . . . . ? Ru4 C1 B5 B11 2.7(3) . . . . ? C11 C1 B5 B8 -127.7(2) . . . . ? B2 C1 B5 B8 119.4(2) . . . . ? B3 C1 B5 B8 -12.31(19) . . . . ? Ru4 C1 B5 B8 54.3(2) . . . . ? C11 C1 B5 B9 125.7(2) . . . . ? B2 C1 B5 B9 12.78(18) . . . . ? B3 C1 B5 B9 -118.9(2) . . . . ? Ru4 C1 B5 B9 -52.4(2) . . . . ? C11 C1 B5 B2 112.9(2) . . . . ? B3 C1 B5 B2 -131.7(2) . . . . ? Ru4 C1 B5 B2 -65.14(15) . . . . ? C11 C1 B5 B3 -115.4(3) . . . . ? B2 C1 B5 B3 131.7(2) . . . . ? Ru4 C1 B5 B3 66.57(16) . . . . ? C6 B2 B5 C1 120.1(2) . . . . ? B9 B2 B5 C1 164.7(2) . . . . ? Ru4 B2 B5 C1 52.33(14) . . . . ? C1 B2 B5 B11 -137.0(2) . . . . ? C6 B2 B5 B11 -16.8(2) . . . . ? B9 B2 B5 B11 27.73(18) . . . . ? Ru4 B2 B5 B11 -84.65(18) . . . . ? C1 B2 B5 B8 -77.7(2) . . . . ? C6 B2 B5 B8 42.5(3) . . . . ? B9 B2 B5 B8 87.1(2) . . . . ? Ru4 B2 B5 B8 -25.3(2) . . . . ? C1 B2 B5 B9 -164.7(2) . . . . ? C6 B2 B5 B9 -44.58(16) . . . . ? Ru4 B2 B5 B9 -112.38(16) . . . . ? C1 B2 B5 B3 -33.22(15) . . . . ? C6 B2 B5 B3 86.91(17) . . . . ? B9 B2 B5 B3 131.49(18) . . . . ? Ru4 B2 B5 B3 19.11(14) . . . . ? B7 B3 B5 C1 -120.8(2) . . . . ? B8 B3 B5 C1 -165.0(2) . . . . ? Ru4 B3 B5 C1 -53.47(14) . . . . ? C1 B3 B5 B11 138.7(2) . . . . ? B7 B3 B5 B11 17.9(2) . . . . ? B8 B3 B5 B11 -26.28(19) . . . . ? Ru4 B3 B5 B11 85.25(17) . . . . ? C1 B3 B5 B8 165.0(2) . . . . ? B7 B3 B5 B8 44.19(18) . . . . ? Ru4 B3 B5 B8 111.52(17) . . . . ? C1 B3 B5 B9 79.1(2) . . . . ? B7 B3 B5 B9 -41.7(2) . . . . ? B8 B3 B5 B9 -85.8(2) . . . . ? Ru4 B3 B5 B9 25.7(2) . . . . ? C1 B3 B5 B2 34.29(16) . . . . ? B7 B3 B5 B2 -86.52(18) . . . . ? B8 B3 B5 B2 -130.7(2) . . . . ? Ru4 B3 B5 B2 -19.18(14) . . . . ? C1 B2 C6 C61 -143.0(2) . . . . ? B9 B2 C6 C61 111.2(2) . . . . ? B5 B2 C6 C61 157.57(19) . . . . ? Ru4 B2 C6 C61 -106.24(18) . . . . ? C1 B2 C6 B12 78.1(3) . . . . ? B9 B2 C6 B12 -27.6(2) . . . . ? B5 B2 C6 B12 18.7(3) . . . . ? Ru4 B2 C6 B12 114.90(19) . . . . ? C1 B2 C6 B10 5.1(3) . . . . ? B9 B2 C6 B10 -100.6(2) . . . . ? B5 B2 C6 B10 -54.3(2) . . . . ? Ru4 B2 C6 B10 41.91(17) . . . . ? C1 B2 C6 B9 105.8(2) . . . . ? B5 B2 C6 B9 46.34(17) . . . . ? Ru4 B2 C6 B9 142.52(16) . . . . ? C1 B2 C6 Ru4 -36.76(18) . . . . ? B9 B2 C6 Ru4 -142.52(16) . . . . ? B5 B2 C6 Ru4 -96.18(14) . . . . ? C1 Ru4 C6 C61 131.62(17) . . . . ? C42B Ru4 C6 C61 -65.7(9) . . . . ? C43A Ru4 C6 C61 -71.8(8) . . . . ? C44B Ru4 C6 C61 53.1(11) . . . . ? C41A Ru4 C6 C61 -12.6(5) . . . . ? B10 Ru4 C6 C61 -109.9(2) . . . . ? C42A Ru4 C6 C61 -47.3(5) . . . . ? C41B Ru4 C6 C61 -38.6(7) . . . . ? C46A Ru4 C6 C61 23.5(5) . . . . ? C45B Ru4 C6 C61 30.6(8) . . . . ? C1 Ru4 C6 B12 -85.86(18) . . . . ? C42B Ru4 C6 B12 76.8(9) . . . . ? C43A Ru4 C6 B12 70.7(8) . . . . ? C44B Ru4 C6 B12 -164.4(11) . . . . ? C41A Ru4 C6 B12 130.0(5) . . . . ? B10 Ru4 C6 B12 32.60(18) . . . . ? C42A Ru4 C6 B12 95.2(5) . . . . ? C41B Ru4 C6 B12 104.0(7) . . . . ? C46A Ru4 C6 B12 166.1(5) . . . . ? C45B Ru4 C6 B12 173.1(8) . . . . ? C1 Ru4 C6 B10 -118.46(14) . . . . ? C42B Ru4 C6 B10 44.2(9) . . . . ? C43A Ru4 C6 B10 38.1(8) . . . . ? C44B Ru4 C6 B10 163.0(11) . . . . ? C41A Ru4 C6 B10 97.4(5) . . . . ? C42A Ru4 C6 B10 62.6(5) . . . . ? C41B Ru4 C6 B10 71.4(7) . . . . ? C46A Ru4 C6 B10 133.5(5) . . . . ? C45B Ru4 C6 B10 140.5(8) . . . . ? C1 Ru4 C6 B9 -15.07(16) . . . . ? C42B Ru4 C6 B9 147.6(9) . . . . ? C43A Ru4 C6 B9 141.5(8) . . . . ? C44B Ru4 C6 B9 -93.6(11) . . . . ? C41A Ru4 C6 B9 -159.3(5) . . . . ? B10 Ru4 C6 B9 103.4(2) . . . . ? C42A Ru4 C6 B9 166.0(5) . . . . ? C41B Ru4 C6 B9 174.8(7) . . . . ? C46A Ru4 C6 B9 -123.2(5) . . . . ? C45B Ru4 C6 B9 -116.1(8) . . . . ? C1 Ru4 C6 B2 22.08(12) . . . . ? C42B Ru4 C6 B2 -175.3(8) . . . . ? C43A Ru4 C6 B2 178.7(8) . . . . ? C44B Ru4 C6 B2 -56.5(11) . . . . ? C41A Ru4 C6 B2 -122.1(5) . . . . ? B10 Ru4 C6 B2 140.54(18) . . . . ? C42A Ru4 C6 B2 -156.9(5) . . . . ? C41B Ru4 C6 B2 -148.1(7) . . . . ? C46A Ru4 C6 B2 -86.0(5) . . . . ? C45B Ru4 C6 B2 -78.9(8) . . . . ? C1 B3 B7 B13 -73.3(3) . . . . ? B8 B3 B7 B13 26.7(2) . . . . ? B5 B3 B7 B13 -17.1(2) . . . . ? Ru4 B3 B7 B13 -110.9(2) . . . . ? C1 B3 B7 B8 -100.1(3) . . . . ? B5 B3 B7 B8 -43.84(17) . . . . ? Ru4 B3 B7 B8 -137.66(17) . . . . ? C1 B3 B7 B10 -5.3(3) . . . . ? B8 B3 B7 B10 94.8(2) . . . . ? B5 B3 B7 B10 50.9(2) . . . . ? Ru4 B3 B7 B10 -42.88(18) . . . . ? C1 B3 B7 Ru4 37.6(2) . . . . ? B8 B3 B7 Ru4 137.66(17) . . . . ? B5 B3 B7 Ru4 93.82(13) . . . . ? C1 Ru4 B7 B13 84.6(2) . . . . ? C43B Ru4 B7 B13 -169.4(7) . . . . ? C42B Ru4 B7 B13 -133.5(7) . . . . ? C43A Ru4 B7 B13 -143.1(5) . . . . ? C44A Ru4 B7 B13 -176.5(5) . . . . ? C44B Ru4 B7 B13 169.4(8) . . . . ? C41A Ru4 B7 B13 -87.2(6) . . . . ? B10 Ru4 B7 B13 -30.91(19) . . . . ? C42A Ru4 B7 B13 -107.7(5) . . . . ? C41B Ru4 B7 B13 -101.8(7) . . . . ? C1 Ru4 B7 B8 17.67(19) . . . . ? C43B Ru4 B7 B8 123.7(7) . . . . ? C42B Ru4 B7 B8 159.6(7) . . . . ? C43A Ru4 B7 B8 150.0(5) . . . . ? C44A Ru4 B7 B8 116.6(5) . . . . ? C44B Ru4 B7 B8 102.5(8) . . . . ? C41A Ru4 B7 B8 -154.1(6) . . . . ? B10 Ru4 B7 B8 -97.8(2) . . . . ? C42A Ru4 B7 B8 -174.6(5) . . . . ? C41B Ru4 B7 B8 -168.7(7) . . . . ? C1 Ru4 B7 B3 -22.46(14) . . . . ? C43B Ru4 B7 B3 83.6(6) . . . . ? C42B Ru4 B7 B3 119.5(7) . . . . ? C43A Ru4 B7 B3 109.9(5) . . . . ? C44A Ru4 B7 B3 76.5(5) . . . . ? C44B Ru4 B7 B3 62.4(8) . . . . ? C41A Ru4 B7 B3 165.7(6) . . . . ? B10 Ru4 B7 B3 -137.95(19) . . . . ? C42A Ru4 B7 B3 145.3(5) . . . . ? C41B Ru4 B7 B3 151.1(7) . . . . ? C1 Ru4 B7 B10 115.49(14) . . . . ? C43B Ru4 B7 B10 -138.5(6) . . . . ? C42B Ru4 B7 B10 -102.6(7) . . . . ? C43A Ru4 B7 B10 -112.2(5) . . . . ? C44A Ru4 B7 B10 -145.5(5) . . . . ? C44B Ru4 B7 B10 -159.7(7) . . . . ? C41A Ru4 B7 B10 -56.3(6) . . . . ? C42A Ru4 B7 B10 -76.8(5) . . . . ? C41B Ru4 B7 B10 -70.9(7) . . . . ? B13 B7 B8 B11 -38.69(19) . . . . ? B3 B7 B8 B11 113.0(2) . . . . ? B10 B7 B8 B11 0.9(3) . . . . ? Ru4 B7 B8 B11 70.3(2) . . . . ? B3 B7 B8 B13 151.7(2) . . . . ? B10 B7 B8 B13 39.61(18) . . . . ? Ru4 B7 B8 B13 109.0(2) . . . . ? B13 B7 B8 B3 -151.7(2) . . . . ? B10 B7 B8 B3 -112.1(2) . . . . ? Ru4 B7 B8 B3 -42.77(17) . . . . ? B13 B7 B8 B5 -100.7(2) . . . . ? B3 B7 B8 B5 51.01(19) . . . . ? B10 B7 B8 B5 -61.1(2) . . . . ? Ru4 B7 B8 B5 8.2(3) . . . . ? C1 B3 B8 B11 16.7(3) . . . . ? B7 B3 B8 B11 -96.1(3) . . . . ? B5 B3 B8 B11 30.2(2) . . . . ? Ru4 B3 B8 B11 -54.3(3) . . . . ? C1 B3 B8 B13 86.3(3) . . . . ? B7 B3 B8 B13 -26.6(2) . . . . ? B5 B3 B8 B13 99.8(2) . . . . ? Ru4 B3 B8 B13 15.2(3) . . . . ? C1 B3 B8 B7 112.8(2) . . . . ? B5 B3 B8 B7 126.4(2) . . . . ? Ru4 B3 B8 B7 41.80(17) . . . . ? C1 B3 B8 B5 -13.6(2) . . . . ? B7 B3 B8 B5 -126.4(2) . . . . ? Ru4 B3 B8 B5 -84.58(17) . . . . ? C1 B5 B8 B11 -137.8(2) . . . . ? B9 B5 B8 B11 -32.21(18) . . . . ? B2 B5 B8 B11 -89.6(2) . . . . ? B3 B5 B8 B11 -148.9(2) . . . . ? C1 B5 B8 B13 -98.4(2) . . . . ? B11 B5 B8 B13 39.46(19) . . . . ? B9 B5 B8 B13 7.3(2) . . . . ? B2 B5 B8 B13 -50.1(3) . . . . ? B3 B5 B8 B13 -109.5(2) . . . . ? C1 B5 B8 B7 -35.8(2) . . . . ? B11 B5 B8 B7 102.0(2) . . . . ? B9 B5 B8 B7 69.8(2) . . . . ? B2 B5 B8 B7 12.4(3) . . . . ? B3 B5 B8 B7 -46.88(18) . . . . ? C1 B5 B8 B3 11.09(17) . . . . ? B11 B5 B8 B3 148.9(2) . . . . ? B9 B5 B8 B3 116.71(19) . . . . ? B2 B5 B8 B3 59.3(2) . . . . ? C61 C6 B9 B12 103.5(2) . . . . ? B10 C6 B9 B12 -38.5(2) . . . . ? B2 C6 B9 B12 -151.5(2) . . . . ? Ru4 C6 B9 B12 -111.89(19) . . . . ? C61 C6 B9 B11 144.8(2) . . . . ? B12 C6 B9 B11 41.2(2) . . . . ? B10 C6 B9 B11 2.7(3) . . . . ? B2 C6 B9 B11 -110.2(2) . . . . ? Ru4 C6 B9 B11 -70.7(2) . . . . ? C61 C6 B9 B2 -105.0(2) . . . . ? B12 C6 B9 B2 151.5(2) . . . . ? B10 C6 B9 B2 112.9(2) . . . . ? Ru4 C6 B9 B2 39.56(16) . . . . ? C61 C6 B9 B5 -154.5(2) . . . . ? B12 C6 B9 B5 101.9(2) . . . . ? B10 C6 B9 B5 63.4(2) . . . . ? B2 C6 B9 B5 -49.50(17) . . . . ? Ru4 C6 B9 B5 -9.9(2) . . . . ? C1 B2 B9 C6 -110.2(2) . . . . ? B5 B2 B9 C6 -125.01(19) . . . . ? Ru4 B2 B9 C6 -37.74(16) . . . . ? C1 B2 B9 B12 -83.4(3) . . . . ? C6 B2 B9 B12 26.8(2) . . . . ? B5 B2 B9 B12 -98.2(2) . . . . ? Ru4 B2 B9 B12 -10.9(3) . . . . ? C1 B2 B9 B11 -15.6(3) . . . . ? C6 B2 B9 B11 94.6(2) . . . . ? B5 B2 B9 B11 -30.4(2) . . . . ? Ru4 B2 B9 B11 56.9(3) . . . . ? C1 B2 B9 B5 14.8(2) . . . . ? C6 B2 B9 B5 125.01(19) . . . . ? Ru4 B2 B9 B5 87.26(17) . . . . ? C1 B5 B9 C6 35.7(2) . . . . ? B11 B5 B9 C6 -100.0(2) . . . . ? B8 B5 B9 C6 -68.0(2) . . . . ? B2 B5 B9 C6 47.45(16) . . . . ? B3 B5 B9 C6 -11.6(3) . . . . ? C1 B5 B9 B12 97.5(2) . . . . ? B11 B5 B9 B12 -38.24(19) . . . . ? B8 B5 B9 B12 -6.2(2) . . . . ? B2 B5 B9 B12 109.2(2) . . . . ? B3 B5 B9 B12 50.2(3) . . . . ? C1 B5 B9 B11 135.7(2) . . . . ? B8 B5 B9 B11 32.00(18) . . . . ? B2 B5 B9 B11 147.5(2) . . . . ? B3 B5 B9 B11 88.4(2) . . . . ? C1 B5 B9 B2 -11.71(17) . . . . ? B11 B5 B9 B2 -147.5(2) . . . . ? B8 B5 B9 B2 -115.46(19) . . . . ? B3 B5 B9 B2 -59.1(2) . . . . ? C61 C6 B10 B13 -140.3(2) . . . . ? B12 C6 B10 B13 -34.36(19) . . . . ? B9 C6 B10 B13 3.0(3) . . . . ? B2 C6 B10 B13 71.9(3) . . . . ? Ru4 C6 B10 B13 114.59(19) . . . . ? C61 C6 B10 B12 -105.9(2) . . . . ? B9 C6 B10 B12 37.38(19) . . . . ? B2 C6 B10 B12 106.2(2) . . . . ? Ru4 C6 B10 B12 148.95(16) . . . . ? C61 C6 B10 B7 157.5(2) . . . . ? B12 C6 B10 B7 -96.5(2) . . . . ? B9 C6 B10 B7 -59.2(3) . . . . ? B2 C6 B10 B7 9.7(3) . . . . ? Ru4 C6 B10 B7 52.42(17) . . . . ? C61 C6 B10 Ru4 105.13(19) . . . . ? B12 C6 B10 Ru4 -148.95(16) . . . . ? B9 C6 B10 Ru4 -111.57(17) . . . . ? B2 C6 B10 Ru4 -42.74(17) . . . . ? B13 B7 B10 C6 95.1(2) . . . . ? B8 B7 B10 C6 55.9(2) . . . . ? B3 B7 B10 C6 -9.5(3) . . . . ? Ru4 B7 B10 C6 -53.34(17) . . . . ? B8 B7 B10 B13 -39.21(18) . . . . ? B3 B7 B10 B13 -104.6(2) . . . . ? Ru4 B7 B10 B13 -148.42(17) . . . . ? B13 B7 B10 B12 32.52(19) . . . . ? B8 B7 B10 B12 -6.7(2) . . . . ? B3 B7 B10 B12 -72.1(3) . . . . ? Ru4 B7 B10 B12 -115.90(17) . . . . ? B13 B7 B10 Ru4 148.42(17) . . . . ? B8 B7 B10 Ru4 109.21(17) . . . . ? B3 B7 B10 Ru4 43.82(18) . . . . ? C1 Ru4 B10 C6 62.82(14) . . . . ? C43B Ru4 B10 C6 -171.6(7) . . . . ? C42B Ru4 B10 C6 -150.1(7) . . . . ? C43A Ru4 B10 C6 -157.9(5) . . . . ? C44A Ru4 B10 C6 -173.5(7) . . . . ? C44B Ru4 B10 C6 -143(3) . . . . ? C41A Ru4 B10 C6 -89.1(5) . . . . ? C42A Ru4 B10 C6 -124.2(5) . . . . ? C41B Ru4 B10 C6 -114.6(7) . . . . ? C46A Ru4 B10 C6 -69.9(6) . . . . ? C45B Ru4 B10 C6 -69.8(10) . . . . ? C1 Ru4 B10 B13 -36.0(2) . . . . ? C43B Ru4 B10 B13 89.6(8) . . . . ? C42B Ru4 B10 B13 111.1(7) . . . . ? C43A Ru4 B10 B13 103.3(5) . . . . ? C44A Ru4 B10 B13 87.7(7) . . . . ? C41A Ru4 B10 B13 172.2(5) . . . . ? C42A Ru4 B10 B13 137.0(5) . . . . ? C41B Ru4 B10 B13 146.6(7) . . . . ? C46A Ru4 B10 B13 -168.6(6) . . . . ? C45B Ru4 B10 B13 -168.6(10) . . . . ? C1 Ru4 B10 B12 32.4(2) . . . . ? C43B Ru4 B10 B12 157.9(8) . . . . ? C42B Ru4 B10 B12 179.5(7) . . . . ? C43A Ru4 B10 B12 171.7(5) . . . . ? C44A Ru4 B10 B12 156.1(7) . . . . ? C41A Ru4 B10 B12 -119.5(5) . . . . ? C42A Ru4 B10 B12 -154.6(5) . . . . ? C41B Ru4 B10 B12 -145.0(7) . . . . ? C46A Ru4 B10 B12 -100.3(6) . . . . ? C45B Ru4 B10 B12 -100.2(10) . . . . ? C1 Ru4 B10 B7 -66.31(14) . . . . ? C43B Ru4 B10 B7 59.2(8) . . . . ? C42B Ru4 B10 B7 80.8(7) . . . . ? C43A Ru4 B10 B7 73.0(5) . . . . ? C44A Ru4 B10 B7 57.4(7) . . . . ? C41A Ru4 B10 B7 141.8(5) . . . . ? C42A Ru4 B10 B7 106.7(5) . . . . ? C41B Ru4 B10 B7 116.2(7) . . . . ? C46A Ru4 B10 B7 161.0(6) . . . . ? C45B Ru4 B10 B7 161.1(9) . . . . ? B13 B8 B11 B9 -97.1(2) . . . . ? B7 B8 B11 B9 -59.3(3) . . . . ? B3 B8 B11 B9 6.4(4) . . . . ? B5 B8 B11 B9 39.3(2) . . . . ? B13 B8 B11 B12 -32.38(19) . . . . ? B7 B8 B11 B12 5.4(3) . . . . ? B3 B8 B11 B12 71.1(3) . . . . ? B5 B8 B11 B12 104.0(2) . . . . ? B7 B8 B11 B13 37.77(18) . . . . ? B3 B8 B11 B13 103.4(2) . . . . ? B5 B8 B11 B13 136.42(19) . . . . ? B13 B8 B11 B5 -136.42(19) . . . . ? B7 B8 B11 B5 -98.7(2) . . . . ? B3 B8 B11 B5 -33.0(2) . . . . ? C6 B9 B11 B8 57.6(3) . . . . ? B12 B9 B11 B8 98.0(3) . . . . ? B2 B9 B11 B8 -7.1(3) . . . . ? B5 B9 B11 B8 -39.4(2) . . . . ? C6 B9 B11 B12 -40.46(18) . . . . ? B2 B9 B11 B12 -105.1(2) . . . . ? B5 B9 B11 B12 -137.4(2) . . . . ? C6 B9 B11 B13 -7.4(3) . . . . ? B12 B9 B11 B13 33.0(2) . . . . ? B2 B9 B11 B13 -72.1(3) . . . . ? B5 B9 B11 B13 -104.4(2) . . . . ? C6 B9 B11 B5 97.0(2) . . . . ? B12 B9 B11 B5 137.4(2) . . . . ? B2 B9 B11 B5 32.3(2) . . . . ? C1 B5 B11 B8 68.4(3) . . . . ? B9 B5 B11 B8 141.7(2) . . . . ? B2 B5 B11 B8 114.5(2) . . . . ? B3 B5 B11 B8 25.63(18) . . . . ? C1 B5 B11 B9 -73.3(3) . . . . ? B8 B5 B11 B9 -141.7(2) . . . . ? B2 B5 B11 B9 -27.17(18) . . . . ? B3 B5 B11 B9 -116.04(19) . . . . ? C1 B5 B11 B12 -35.1(4) . . . . ? B8 B5 B11 B12 -103.4(2) . . . . ? B9 B5 B11 B12 38.27(19) . . . . ? B2 B5 B11 B12 11.1(3) . . . . ? B3 B5 B11 B12 -77.8(2) . . . . ? C1 B5 B11 B13 28.9(4) . . . . ? B8 B5 B11 B13 -39.42(19) . . . . ? B9 B5 B11 B13 102.3(2) . . . . ? B2 B5 B11 B13 75.1(2) . . . . ? B3 B5 B11 B13 -13.8(2) . . . . ? C61 C6 B12 B9 -111.4(2) . . . . ? B10 C6 B12 B9 139.9(2) . . . . ? B2 C6 B12 B9 27.8(2) . . . . ? Ru4 C6 B12 B9 106.58(19) . . . . ? C61 C6 B12 B13 144.0(2) . . . . ? B10 C6 B12 B13 35.3(2) . . . . ? B9 C6 B12 B13 -104.6(2) . . . . ? B2 C6 B12 B13 -76.7(3) . . . . ? Ru4 C6 B12 B13 2.0(3) . . . . ? C61 C6 B12 B11 -152.2(2) . . . . ? B10 C6 B12 B11 99.1(2) . . . . ? B9 C6 B12 B11 -40.79(19) . . . . ? B2 C6 B12 B11 -12.9(3) . . . . ? Ru4 C6 B12 B11 65.8(2) . . . . ? C61 C6 B12 B10 108.7(2) . . . . ? B9 C6 B12 B10 -139.9(2) . . . . ? B2 C6 B12 B10 -112.0(2) . . . . ? Ru4 C6 B12 B10 -33.29(17) . . . . ? B11 B9 B12 C6 -133.4(2) . . . . ? B2 B9 B12 C6 -27.2(2) . . . . ? B5 B9 B12 C6 -96.3(2) . . . . ? C6 B9 B12 B13 99.4(2) . . . . ? B11 B9 B12 B13 -34.1(2) . . . . ? B2 B9 B12 B13 72.1(3) . . . . ? B5 B9 B12 B13 3.1(3) . . . . ? C6 B9 B12 B11 133.4(2) . . . . ? B2 B9 B12 B11 106.2(2) . . . . ? B5 B9 B12 B11 37.16(18) . . . . ? C6 B9 B12 B10 35.11(18) . . . . ? B11 B9 B12 B10 -98.3(2) . . . . ? B2 B9 B12 B10 7.9(3) . . . . ? B5 B9 B12 B10 -61.1(2) . . . . ? B8 B11 B12 C6 -70.2(2) . . . . ? B9 B11 B12 C6 40.71(18) . . . . ? B13 B11 B12 C6 -102.6(2) . . . . ? B5 B11 B12 C6 -0.2(3) . . . . ? B8 B11 B12 B9 -110.9(2) . . . . ? B13 B11 B12 B9 -143.3(2) . . . . ? B5 B11 B12 B9 -40.9(2) . . . . ? B8 B11 B12 B13 32.42(19) . . . . ? B9 B11 B12 B13 143.3(2) . . . . ? B5 B11 B12 B13 102.4(2) . . . . ? B8 B11 B12 B10 -9.4(3) . . . . ? B9 B11 B12 B10 101.5(2) . . . . ? B13 B11 B12 B10 -41.81(18) . . . . ? B5 B11 B12 B10 60.6(2) . . . . ? B13 B10 B12 C6 140.8(2) . . . . ? B7 B10 B12 C6 108.5(2) . . . . ? Ru4 B10 B12 C6 34.01(17) . . . . ? C6 B10 B12 B9 -35.80(18) . . . . ? B13 B10 B12 B9 105.0(2) . . . . ? B7 B10 B12 B9 72.7(2) . . . . ? Ru4 B10 B12 B9 -1.8(3) . . . . ? C6 B10 B12 B13 -140.8(2) . . . . ? B7 B10 B12 B13 -32.29(19) . . . . ? Ru4 B10 B12 B13 -106.8(2) . . . . ? C6 B10 B12 B11 -98.8(2) . . . . ? B13 B10 B12 B11 42.06(19) . . . . ? B7 B10 B12 B11 9.8(2) . . . . ? Ru4 B10 B12 B11 -64.7(2) . . . . ? B3 B7 B13 B8 -27.1(2) . . . . ? B10 B7 B13 B8 -135.4(2) . . . . ? Ru4 B7 B13 B8 -103.1(2) . . . . ? B8 B7 B13 B12 101.0(2) . . . . ? B3 B7 B13 B12 73.8(3) . . . . ? B10 B7 B13 B12 -34.4(2) . . . . ? Ru4 B7 B13 B12 -2.1(3) . . . . ? B8 B7 B13 B11 37.16(19) . . . . ? B3 B7 B13 B11 10.0(3) . . . . ? B10 B7 B13 B11 -98.2(2) . . . . ? Ru4 B7 B13 B11 -65.9(3) . . . . ? B8 B7 B13 B10 135.4(2) . . . . ? B3 B7 B13 B10 108.2(2) . . . . ? Ru4 B7 B13 B10 32.31(18) . . . . ? B11 B8 B13 B7 137.7(2) . . . . ? B3 B8 B13 B7 26.8(2) . . . . ? B5 B8 B13 B7 99.5(2) . . . . ? B11 B8 B13 B12 32.4(2) . . . . ? B7 B8 B13 B12 -105.3(2) . . . . ? B3 B8 B13 B12 -78.5(3) . . . . ? B5 B8 B13 B12 -5.8(3) . . . . ? B7 B8 B13 B11 -137.7(2) . . . . ? B3 B8 B13 B11 -110.9(2) . . . . ? B5 B8 B13 B11 -38.18(17) . . . . ? B11 B8 B13 B10 97.2(2) . . . . ? B7 B8 B13 B10 -40.43(19) . . . . ? B3 B8 B13 B10 -13.7(3) . . . . ? B5 B8 B13 B10 59.1(3) . . . . ? C6 B12 B13 B7 0.1(3) . . . . ? B9 B12 B13 B7 -64.0(3) . . . . ? B11 B12 B13 B7 -97.8(2) . . . . ? B10 B12 B13 B7 34.6(2) . . . . ? C6 B12 B13 B8 65.8(3) . . . . ? B9 B12 B13 B8 1.7(3) . . . . ? B11 B12 B13 B8 -32.1(2) . . . . ? B10 B12 B13 B8 100.3(2) . . . . ? C6 B12 B13 B11 97.9(2) . . . . ? B9 B12 B13 B11 33.79(19) . . . . ? B10 B12 B13 B11 132.3(2) . . . . ? C6 B12 B13 B10 -34.49(19) . . . . ? B9 B12 B13 B10 -98.6(2) . . . . ? B11 B12 B13 B10 -132.3(2) . . . . ? B8 B11 B13 B7 -38.0(2) . . . . ? B9 B11 B13 B7 73.4(3) . . . . ? B12 B11 B13 B7 106.2(2) . . . . ? B5 B11 B13 B7 3.9(3) . . . . ? B9 B11 B13 B8 111.4(2) . . . . ? B12 B11 B13 B8 144.3(2) . . . . ? B5 B11 B13 B8 41.9(2) . . . . ? B8 B11 B13 B12 -144.3(2) . . . . ? B9 B11 B13 B12 -32.8(2) . . . . ? B5 B11 B13 B12 -102.4(2) . . . . ? B8 B11 B13 B10 -102.2(2) . . . . ? B9 B11 B13 B10 9.2(3) . . . . ? B12 B11 B13 B10 42.04(19) . . . . ? B5 B11 B13 B10 -60.3(3) . . . . ? C6 B10 B13 B7 -109.2(2) . . . . ? B12 B10 B13 B7 -143.3(2) . . . . ? Ru4 B10 B13 B7 -33.46(18) . . . . ? C6 B10 B13 B8 -69.0(3) . . . . ? B12 B10 B13 B8 -103.1(2) . . . . ? B7 B10 B13 B8 40.2(2) . . . . ? Ru4 B10 B13 B8 6.7(3) . . . . ? C6 B10 B13 B12 34.11(19) . . . . ? B7 B10 B13 B12 143.3(2) . . . . ? Ru4 B10 B13 B12 109.8(2) . . . . ? C6 B10 B13 B11 -7.3(3) . . . . ? B12 B10 B13 B11 -41.45(19) . . . . ? B7 B10 B13 B11 101.8(2) . . . . ? Ru4 B10 B13 B11 68.4(2) . . . . ? B2 C1 C11 C12 145.2(2) . . . . ? B3 C1 C11 C12 -30.5(3) . . . . ? B5 C1 C11 C12 60.1(3) . . . . ? Ru4 C1 C11 C12 -122.1(2) . . . . ? B2 C1 C11 C16 -33.5(3) . . . . ? B3 C1 C11 C16 150.7(2) . . . . ? B5 C1 C11 C16 -118.6(3) . . . . ? Ru4 C1 C11 C16 59.2(3) . . . . ? C16 C11 C12 C13 -1.0(4) . . . . ? C1 C11 C12 C13 -179.8(2) . . . . ? C11 C12 C13 C14 0.0(4) . . . . ? C12 C13 C14 C15 0.7(4) . . . . ? C13 C14 C15 C16 -0.4(4) . . . . ? C14 C15 C16 C11 -0.7(4) . . . . ? C12 C11 C16 C15 1.4(4) . . . . ? C1 C11 C16 C15 -179.9(2) . . . . ? C1 Ru4 C41A C42A 159.1(8) . . . . ? C43B Ru4 C41A C42A 56.4(9) . . . . ? C42B Ru4 C41A C42A 21.5(11) . . . . ? C43A Ru4 C41A C42A 28.8(4) . . . . ? C44A Ru4 C41A C42A 65.9(6) . . . . ? C44B Ru4 C41A C42A 94.0(9) . . . . ? B10 Ru4 C41A C42A -73.1(7) . . . . ? C46A Ru4 C41A C42A 130.6(7) . . . . ? C45B Ru4 C41A C42A 123.6(14) . . . . ? C1 Ru4 C41A C46A 28.6(10) . . . . ? C43B Ru4 C41A C46A -74.2(9) . . . . ? C42B Ru4 C41A C46A -109.1(11) . . . . ? C43A Ru4 C41A C46A -101.7(6) . . . . ? C44A Ru4 C41A C46A -64.7(6) . . . . ? C44B Ru4 C41A C46A -36.6(10) . . . . ? B10 Ru4 C41A C46A 156.3(7) . . . . ? C42A Ru4 C41A C46A -130.6(7) . . . . ? C45B Ru4 C41A C46A -7.0(13) . . . . ? C46A C41A C42A C43A 4.1(10) . . . . ? Ru4 C41A C42A C43A -52.5(7) . . . . ? C46A C41A C42A Ru4 56.6(7) . . . . ? C43B Ru4 C42A C41A -110.8(10) . . . . ? C42B Ru4 C42A C41A -138(2) . . . . ? C43A Ru4 C42A C41A -132.9(6) . . . . ? C44A Ru4 C42A C41A -103.1(6) . . . . ? C44B Ru4 C42A C41A -75.7(8) . . . . ? B10 Ru4 C42A C41A 109.2(7) . . . . ? C46A Ru4 C42A C41A -30.0(5) . . . . ? C45B Ru4 C42A C41A -38.8(9) . . . . ? C43B Ru4 C42A C43A 22.1(11) . . . . ? C44A Ru4 C42A C43A 29.9(5) . . . . ? C44B Ru4 C42A C43A 57.3(9) . . . . ? C41A Ru4 C42A C43A 132.9(6) . . . . ? B10 Ru4 C42A C43A -117.9(7) . . . . ? C46A Ru4 C42A C43A 102.9(6) . . . . ? C45B Ru4 C42A C43A 94.2(10) . . . . ? C41A C42A C43A C44A -2.8(10) . . . . ? Ru4 C42A C43A C44A -55.7(7) . . . . ? C41A C42A C43A Ru4 52.9(7) . . . . ? C1 Ru4 C43A C44A -41.4(8) . . . . ? C44B Ru4 C43A C44A 21.3(11) . . . . ? C41A Ru4 C43A C44A 102.3(6) . . . . ? B10 Ru4 C43A C44A -163.3(7) . . . . ? C42A Ru4 C43A C44A 130.8(7) . . . . ? C41B Ru4 C43A C44A 122.6(15) . . . . ? C46A Ru4 C43A C44A 65.3(6) . . . . ? C45B Ru4 C43A C44A 55.9(10) . . . . ? C1 Ru4 C43A C42A -172.2(6) . . . . ? C43B Ru4 C43A C42A -136(2) . . . . ? C44A Ru4 C43A C42A -130.8(7) . . . . ? C44B Ru4 C43A C42A -109.5(10) . . . . ? C41A Ru4 C43A C42A -28.5(4) . . . . ? B10 Ru4 C43A C42A 65.9(7) . . . . ? C41B Ru4 C43A C42A -8.2(13) . . . . ? C46A Ru4 C43A C42A -65.5(6) . . . . ? C45B Ru4 C43A C42A -74.9(9) . . . . ? C42A C43A C44A C45A -2.1(11) . . . . ? Ru4 C43A C44A C45A -58.3(9) . . . . ? C42A C43A C44A Ru4 56.1(7) . . . . ? C1 Ru4 C44A C45A -80.3(7) . . . . ? C43B Ru4 C44A C45A 147(6) . . . . ? C42B Ru4 C44A C45A 122.0(14) . . . . ? C43A Ru4 C44A C45A 130.0(7) . . . . ? C44B Ru4 C44A C45A -7.9(19) . . . . ? C41A Ru4 C44A C45A 63.4(6) . . . . ? B10 Ru4 C44A C45A 155.4(8) . . . . ? C42A Ru4 C44A C45A 100.0(6) . . . . ? C41B Ru4 C44A C45A 90.6(9) . . . . ? C46A Ru4 C44A C45A 26.9(5) . . . . ? C45B Ru4 C44A C45A 19.4(11) . . . . ? C1 Ru4 C44A C43A 149.7(7) . . . . ? C42B Ru4 C44A C43A -8.0(13) . . . . ? C41A Ru4 C44A C43A -66.6(6) . . . . ? B10 Ru4 C44A C43A 25.4(9) . . . . ? C42A Ru4 C44A C43A -30.0(5) . . . . ? C41B Ru4 C44A C43A -39.4(10) . . . . ? C46A Ru4 C44A C43A -103.2(7) . . . . ? C45B Ru4 C44A C43A -110.6(11) . . . . ? C43A C44A C45A C46A 5.8(13) . . . . ? Ru4 C44A C45A C46A -51.0(9) . . . . ? C43A C44A C45A Ru4 56.8(9) . . . . ? C1 Ru4 C45A C44A 104.1(8) . . . . ? C43B Ru4 C45A C44A -7.4(14) . . . . ? C42B Ru4 C45A C44A -40.1(10) . . . . ? C43A Ru4 C45A C44A -30.6(5) . . . . ? C41A Ru4 C45A C44A -105.6(7) . . . . ? C42A Ru4 C45A C44A -68.3(6) . . . . ? C41B Ru4 C45A C44A -78.1(9) . . . . ? C46A Ru4 C45A C44A -135.7(8) . . . . ? C45B Ru4 C45A C44A -141.6(19) . . . . ? C1 Ru4 C45A C46A -120.2(7) . . . . ? C43B Ru4 C45A C46A 128.3(13) . . . . ? C42B Ru4 C45A C46A 95.6(10) . . . . ? C43A Ru4 C45A C46A 105.1(7) . . . . ? C44A Ru4 C45A C46A 135.7(8) . . . . ? C41A Ru4 C45A C46A 30.1(5) . . . . ? C42A Ru4 C45A C46A 67.3(7) . . . . ? C41B Ru4 C45A C46A 57.6(11) . . . . ? C44A C45A C46A C41A -4.4(13) . . . . ? Ru4 C45A C46A C41A -54.8(8) . . . . ? C44A C45A C46A Ru4 50.3(9) . . . . ? C42A C41A C46A C45A -0.6(11) . . . . ? Ru4 C41A C46A C45A 55.8(8) . . . . ? C42A C41A C46A Ru4 -56.3(7) . . . . ? C1 Ru4 C46A C45A 66.6(7) . . . . ? C43B Ru4 C46A C45A -35.2(9) . . . . ? C42B Ru4 C46A C45A -73.3(9) . . . . ? C43A Ru4 C46A C45A -63.6(7) . . . . ? C44A Ru4 C46A C45A -26.7(5) . . . . ? C44B Ru4 C46A C45A -4.2(12) . . . . ? C41A Ru4 C46A C45A -130.7(7) . . . . ? B10 Ru4 C46A C45A -163.2(6) . . . . ? C42A Ru4 C46A C45A -100.8(7) . . . . ? C41B Ru4 C46A C45A -108.0(11) . . . . ? C1 Ru4 C46A C41A -162.8(6) . . . . ? C43B Ru4 C46A C41A 95.4(10) . . . . ? C42B Ru4 C46A C41A 57.3(10) . . . . ? C43A Ru4 C46A C41A 67.1(6) . . . . ? C44A Ru4 C46A C41A 104.0(7) . . . . ? C44B Ru4 C46A C41A 126.5(14) . . . . ? B10 Ru4 C46A C41A -32.5(9) . . . . ? C42A Ru4 C46A C41A 29.9(5) . . . . ? C41B Ru4 C46A C41A 22.7(12) . . . . ? C43B Ru4 C41B C42B 30.0(3) . . . . ? C43A Ru4 C41B C42B 5.8(13) . . . . ? C44A Ru4 C41B C42B 38.4(9) . . . . ? C44B Ru4 C41B C42B 67.1(6) . . . . ? C41A Ru4 C41B C42B 142(2) . . . . ? B10 Ru4 C41B C42B -105.7(9) . . . . ? C46A Ru4 C41B C42B 111.5(10) . . . . ? C45B Ru4 C41B C42B 103.1(6) . . . . ? C43B Ru4 C41B C46B -101.7(6) . . . . ? C42B Ru4 C41B C46B -131.6(4) . . . . ? C43A Ru4 C41B C46B -125.8(13) . . . . ? C44A Ru4 C41B C46B -93.2(9) . . . . ? C44B Ru4 C41B C46B -64.6(6) . . . . ? B10 Ru4 C41B C46B 122.7(9) . . . . ? C42A Ru4 C41B C46B -157(6) . . . . ? C46A Ru4 C41B C46B -20.1(11) . . . . ? C45B Ru4 C41B C46B -28.5(3) . . . . ? Ru4 C41B C42B C43B -55.8(8) . . . . ? C46B C41B C42B Ru4 55.8(8) . . . . ? C1 Ru4 C42B C43B -29.8(12) . . . . ? C44A Ru4 C42B C43B 6.5(13) . . . . ? C44B Ru4 C42B C43B 29.8(3) . . . . ? C41A Ru4 C42B C43B 111.6(10) . . . . ? B10 Ru4 C42B C43B -152.3(9) . . . . ? C41B Ru4 C42B C43B 130.8(4) . . . . ? C46A Ru4 C42B C43B 75.8(9) . . . . ? C45B Ru4 C42B C43B 66.2(6) . . . . ? C1 Ru4 C42B C41B -160.6(12) . . . . ? C43B Ru4 C42B C41B -130.8(4) . . . . ? C44A Ru4 C42B C41B -124.3(13) . . . . ? C44B Ru4 C42B C41B -100.9(6) . . . . ? C41A Ru4 C42B C41B -19.2(11) . . . . ? B10 Ru4 C42B C41B 76.9(9) . . . . ? C46A Ru4 C42B C41B -55.0(9) . . . . ? C45B Ru4 C42B C41B -64.6(6) . . . . ? Ru4 C42B C43B C44B -57.0(8) . . . . ? C41B C42B C43B Ru4 57.0(8) . . . . ? C1 Ru4 C43B C42B 160.9(8) . . . . ? C44A Ru4 C43B C42B -150(6) . . . . ? C44B Ru4 C43B C42B -130.6(5) . . . . ? C41A Ru4 C43B C42B -55.5(9) . . . . ? B10 Ru4 C43B C42B 37.0(10) . . . . ? C42A Ru4 C43B C42B -20.5(10) . . . . ? C41B Ru4 C43B C42B -29.6(3) . . . . ? C46A Ru4 C43B C42B -93.4(10) . . . . ? C45B Ru4 C43B C42B -101.5(6) . . . . ? C1 Ru4 C43B C44B -68.5(8) . . . . ? C42B Ru4 C43B C44B 130.6(5) . . . . ? C41A Ru4 C43B C44B 75.1(9) . . . . ? B10 Ru4 C43B C44B 167.6(10) . . . . ? C42A Ru4 C43B C44B 110.1(9) . . . . ? C41B Ru4 C43B C44B 101.0(6) . . . . ? C46A Ru4 C43B C44B 37.2(10) . . . . ? C45B Ru4 C43B C44B 29.1(3) . . . . ? Ru4 C43B C44B C45B -56.4(9) . . . . ? C42B C43B C44B Ru4 56.4(9) . . . . ? C1 Ru4 C44B C45B -111.6(9) . . . . ? C43B Ru4 C44B C45B 131.2(5) . . . . ? C42B Ru4 C44B C45B 101.2(6) . . . . ? C43A Ru4 C44B C45B 110.2(10) . . . . ? C41A Ru4 C44B C45B 36.4(10) . . . . ? C42A Ru4 C44B C45B 74.3(9) . . . . ? C41B Ru4 C44B C45B 64.4(6) . . . . ? C46A Ru4 C44B C45B 5.7(15) . . . . ? C1 Ru4 C44B C43B 117.1(9) . . . . ? C42B Ru4 C44B C43B -30.0(3) . . . . ? C43A Ru4 C44B C43B -21.1(10) . . . . ? C41A Ru4 C44B C43B -94.8(9) . . . . ? C42A Ru4 C44B C43B -57.0(9) . . . . ? C41B Ru4 C44B C43B -66.9(6) . . . . ? C46A Ru4 C44B C43B -125.5(14) . . . . ? C45B Ru4 C44B C43B -131.2(5) . . . . ? Ru4 C44B C45B C46B -54.8(8) . . . . ? C43B C44B C45B Ru4 54.8(8) . . . . ? C1 Ru4 C45B C44B 73.0(8) . . . . ? C43B Ru4 C45B C44B -29.7(4) . . . . ? C42B Ru4 C45B C44B -66.9(6) . . . . ? C43A Ru4 C45B C44B -57.0(9) . . . . ? C44A Ru4 C45B C44B -21.5(11) . . . . ? C41A Ru4 C45B C44B -127.4(14) . . . . ? B10 Ru4 C45B C44B -154.7(11) . . . . ? C42A Ru4 C45B C44B -95.4(9) . . . . ? C41B Ru4 C45B C44B -103.4(6) . . . . ? C1 Ru4 C45B C46B -154.9(8) . . . . ? C43B Ru4 C45B C46B 102.4(6) . . . . ? C42B Ru4 C45B C46B 65.2(7) . . . . ? C43A Ru4 C45B C46B 75.1(9) . . . . ? C44A Ru4 C45B C46B 110.6(10) . . . . ? C44B Ru4 C45B C46B 132.1(4) . . . . ? C41A Ru4 C45B C46B 4.7(15) . . . . ? B10 Ru4 C45B C46B -22.6(11) . . . . ? C42A Ru4 C45B C46B 36.7(10) . . . . ? C41B Ru4 C45B C46B 28.7(3) . . . . ? Ru4 C45B C46B C41B -53.7(8) . . . . ? C44B C45B C46B Ru4 53.7(8) . . . . ? Ru4 C41B C46B C45B 54.2(7) . . . . ? C42B C41B C46B Ru4 -54.2(7) . . . . ? C1 Ru4 C46B C45B 35.6(10) . . . . ? C43B Ru4 C46B C45B -65.7(6) . . . . ? C42B Ru4 C46B C45B -102.9(6) . . . . ? C43A Ru4 C46B C45B -94.6(9) . . . . ? C44A Ru4 C46B C45B -56.2(9) . . . . ? C44B Ru4 C46B C45B -28.9(3) . . . . ? B10 Ru4 C46B C45B 165.6(8) . . . . ? C42A Ru4 C46B C45B -126.9(14) . . . . ? C41B Ru4 C46B C45B -132.3(4) . . . . ? C1 Ru4 C46B C41B 167.9(10) . . . . ? C43B Ru4 C46B C41B 66.6(6) . . . . ? C42B Ru4 C46B C41B 29.4(3) . . . . ? C43A Ru4 C46B C41B 37.7(10) . . . . ? C44A Ru4 C46B C41B 76.1(8) . . . . ? C44B Ru4 C46B C41B 103.4(6) . . . . ? B10 Ru4 C46B C41B -62.1(8) . . . . ? C42A Ru4 C46B C41B 5.4(14) . . . . ? C45B Ru4 C46B C41B 132.3(4) . . . . ? B12 C6 C61 C66 153.4(2) . . . . ? B10 C6 C61 C66 -135.1(2) . . . . ? B9 C6 C61 C66 84.4(3) . . . . ? B2 C6 C61 C66 14.1(3) . . . . ? Ru4 C6 C61 C66 -61.6(3) . . . . ? B12 C6 C61 C62 -29.4(3) . . . . ? B10 C6 C61 C62 42.0(3) . . . . ? B9 C6 C61 C62 -98.4(3) . . . . ? B2 C6 C61 C62 -168.8(2) . . . . ? Ru4 C6 C61 C62 115.5(2) . . . . ? C66 C61 C62 C63 -0.6(4) . . . . ? C6 C61 C62 C63 -177.9(2) . . . . ? C61 C62 C63 C64 -0.2(4) . . . . ? C62 C63 C64 C65 0.7(4) . . . . ? C63 C64 C65 C66 -0.4(4) . . . . ? C62 C61 C66 C65 0.9(4) . . . . ? C6 C61 C66 C65 178.1(2) . . . . ? C64 C65 C66 C61 -0.4(4) . . . . ? _diffrn_measured_fraction_theta_max 0.994 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.994 _refine_diff_density_max 0.507 _refine_diff_density_min -0.339 _refine_diff_density_rms 0.067 #===end #===end data_3beta _database_code_depnum_ccdc_archive 'CCDC 261241' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C24 H34 B10 Ru' _chemical_formula_sum 'C24 H34 B10 Ru' _chemical_formula_weight 531.68 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 Pbca loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z-1/2' '-x-1/2, y-1/2, z' _cell_length_a 12.1178(14) _cell_length_b 18.2437(18) _cell_length_c 23.447(3) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 5183.5(10) _cell_formula_units_Z 8 _cell_measurement_temperature 160(2) _cell_measurement_reflns_used 50 _cell_measurement_theta_min 3.36 _cell_measurement_theta_max 20.60 _exptl_crystal_description LOZENGE _exptl_crystal_colour YELLOW _exptl_crystal_size_max 0.68 _exptl_crystal_size_mid 0.34 _exptl_crystal_size_min 0.14 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.363 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2176 _exptl_absorpt_coefficient_mu 0.618 _exptl_absorpt_correction_type psi-scan _exptl_absorpt_correction_T_min 0.7344 _exptl_absorpt_correction_T_max 0.8274 _exptl_absorpt_process_details 'North et al., 1968' _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 3 _diffrn_standards_interval_count 97 _diffrn_standards_interval_time ? _diffrn_standards_decay_% none _diffrn_reflns_number 5599 _diffrn_reflns_av_R_equivalents 0.0599 _diffrn_reflns_av_sigmaI/netI 0.0502 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 1 _diffrn_reflns_limit_k_min -1 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -1 _diffrn_reflns_limit_l_max 27 _diffrn_reflns_theta_min 2.20 _diffrn_reflns_theta_max 24.99 _reflns_number_total 4543 _reflns_number_gt 3815 _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^)+(0.0246P)^2^+4.8412P] 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 4543 _refine_ls_number_parameters 349 _refine_ls_number_restraints 10 _refine_ls_R_factor_all 0.0422 _refine_ls_R_factor_gt 0.0298 _refine_ls_wR_factor_ref 0.0752 _refine_ls_wR_factor_gt 0.0701 _refine_ls_goodness_of_fit_ref 1.018 _refine_ls_restrained_S_all 1.017 _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 0.719329(16) 0.146987(10) 0.397370(8) 0.01517(8) Uani 1 1 d . . . C1 C 0.8639(2) 0.13227(13) 0.34366(10) 0.0189(5) Uani 1 1 d . . . B2 B 0.9082(2) 0.15429(16) 0.40359(12) 0.0189(6) Uani 1 1 d D . . H2C H 0.956(2) 0.1120(13) 0.4260(11) 0.023 Uiso 1 1 d D . . B3 B 0.7858(3) 0.18103(16) 0.30782(13) 0.0212(6) Uani 1 1 d D . . H3C H 0.756(2) 0.1627(16) 0.2650(9) 0.025 Uiso 1 1 d D . . B5 B 0.9414(3) 0.21428(17) 0.33502(13) 0.0230(6) Uani 1 1 d D . . H5C H 1.0174(18) 0.2037(15) 0.3103(11) 0.028 Uiso 1 1 d D . . C6 C 0.8435(2) 0.22172(13) 0.44513(10) 0.0169(5) Uani 1 1 d . . . B7 B 0.7051(3) 0.25089(16) 0.34311(13) 0.0210(6) Uani 1 1 d D . . H7C H 0.6234(17) 0.2613(15) 0.3238(11) 0.025 Uiso 1 1 d D . . B8 B 0.8278(3) 0.27651(17) 0.30742(13) 0.0257(7) Uani 1 1 d D . . H8C H 0.829(3) 0.2979(15) 0.2638(8) 0.031 Uiso 1 1 d D . . B9 B 0.9622(3) 0.24568(17) 0.41095(13) 0.0217(6) Uani 1 1 d D . . H9C H 1.0401(17) 0.2472(16) 0.4340(11) 0.026 Uiso 1 1 d D . . B11 B 0.9239(3) 0.30793(17) 0.35733(14) 0.0269(7) Uani 1 1 d D . . H11C H 0.989(2) 0.3459(14) 0.3443(13) 0.032 Uiso 1 1 d D . . B10 B 0.7303(2) 0.26660(16) 0.41830(12) 0.0190(6) Uani 1 1 d D . . H10C H 0.6673(19) 0.2830(15) 0.4488(10) 0.023 Uiso 1 1 d D . . B12 B 0.8616(3) 0.31118(16) 0.42592(13) 0.0225(6) Uani 1 1 d D . . H12C H 0.877(2) 0.3502(13) 0.4595(10) 0.027 Uiso 1 1 d D . . B13 B 0.7805(3) 0.32847(17) 0.36507(14) 0.0256(7) Uani 1 1 d D . . H13C H 0.748(2) 0.3833(11) 0.3569(13) 0.031 Uiso 1 1 d D . . C11 C 0.9109(2) 0.06295(15) 0.31868(10) 0.0232(6) Uani 1 1 d . . . C12 C 0.8481(3) 0.01721(15) 0.28335(11) 0.0282(6) Uani 1 1 d . . . H12 H 0.7729 0.0288 0.2762 0.034 Uiso 1 1 calc R . . C13 C 0.8942(3) -0.04475(16) 0.25857(13) 0.0379(7) Uani 1 1 d . . . H13 H 0.8500 -0.0756 0.2352 0.045 Uiso 1 1 calc R . . C14 C 1.0037(3) -0.06186(18) 0.26759(13) 0.0420(8) Uani 1 1 d . . . H14 H 1.0349 -0.1043 0.2506 0.050 Uiso 1 1 calc R . . C15 C 1.0678(3) -0.01655(18) 0.30169(12) 0.0382(8) Uani 1 1 d . . . H15 H 1.1436 -0.0275 0.3075 0.046 Uiso 1 1 calc R . . C16 C 1.0214(3) 0.04493(16) 0.32731(12) 0.0311(7) Uani 1 1 d . . . H16 H 1.0657 0.0751 0.3511 0.037 Uiso 1 1 calc R . . C40 C 0.6773(2) 0.06222(14) 0.46784(11) 0.0221(5) Uani 1 1 d . . . C41 C 0.6087(2) 0.12509(14) 0.47055(11) 0.0210(5) Uani 1 1 d . . . H41 H 0.6139 0.1575 0.5048 0.025 Uiso 1 1 calc R . . C42 C 0.5440(2) 0.14862(15) 0.42397(11) 0.0229(5) Uani 1 1 d . . . H42 H 0.5041 0.1965 0.4263 0.028 Uiso 1 1 calc R . . C43 C 0.5473(2) 0.11030(15) 0.37136(11) 0.0241(6) Uani 1 1 d . . . C44 C 0.6214(2) 0.05109(14) 0.36753(11) 0.0235(6) Uani 1 1 d . . . H44 H 0.6378 0.0303 0.3290 0.028 Uiso 1 1 calc R . . C45 C 0.6850(2) 0.02679(15) 0.41439(12) 0.0248(6) Uani 1 1 d . . . H45 H 0.7450 -0.0100 0.4079 0.030 Uiso 1 1 calc R . . C46 C 0.4769(3) 0.13249(18) 0.32166(12) 0.0342(7) Uani 1 1 d . . . H46A H 0.5135 0.1183 0.2861 0.051 Uiso 1 1 calc R . . H46B H 0.4661 0.1857 0.3222 0.051 Uiso 1 1 calc R . . H46C H 0.4052 0.1079 0.3242 0.051 Uiso 1 1 calc R . . C47 C 0.7366(2) 0.03580(16) 0.52084(12) 0.0312(7) Uani 1 1 d . . . H47 H 0.7664 0.0798 0.5411 0.037 Uiso 1 1 calc R . . C48 C 0.6516(3) -0.0007(2) 0.56004(15) 0.0496(9) Uani 1 1 d . . . H48A H 0.5909 0.0335 0.5674 0.074 Uiso 1 1 calc R . . H48B H 0.6869 -0.0140 0.5962 0.074 Uiso 1 1 calc R . . H48C H 0.6227 -0.0449 0.5416 0.074 Uiso 1 1 calc R . . C49 C 0.8328(3) -0.01557(18) 0.50866(16) 0.0464(9) Uani 1 1 d . . . H49A H 0.8047 -0.0620 0.4934 0.070 Uiso 1 1 calc R . . H49B H 0.8735 -0.0249 0.5440 0.070 Uiso 1 1 calc R . . H49C H 0.8822 0.0071 0.4807 0.070 Uiso 1 1 calc R . . C61 C 0.8537(2) 0.20922(13) 0.50933(10) 0.0190(5) Uani 1 1 d . . . C62 C 0.9391(2) 0.16825(14) 0.53272(11) 0.0216(5) Uani 1 1 d . . . H62 H 0.9936 0.1477 0.5083 0.026 Uiso 1 1 calc R . . C63 C 0.9464(2) 0.15665(16) 0.59162(12) 0.0274(6) Uani 1 1 d . . . H63 H 1.0053 0.1285 0.6069 0.033 Uiso 1 1 calc R . . C64 C 0.8675(2) 0.18625(17) 0.62739(12) 0.0315(7) Uani 1 1 d . . . H64 H 0.8709 0.1774 0.6673 0.038 Uiso 1 1 calc R . . C65 C 0.7835(2) 0.22879(18) 0.60498(11) 0.0310(7) Uani 1 1 d . . . H65 H 0.7300 0.2499 0.6296 0.037 Uiso 1 1 calc R . . C66 C 0.7772(2) 0.24079(16) 0.54647(11) 0.0246(6) Uani 1 1 d . . . H66 H 0.7201 0.2709 0.5316 0.030 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ru4 0.01627(11) 0.01335(11) 0.01588(11) -0.00242(7) 0.00161(8) -0.00185(8) C1 0.0210(12) 0.0170(12) 0.0188(12) -0.0007(10) 0.0074(10) -0.0016(10) B2 0.0204(14) 0.0190(14) 0.0172(14) 0.0002(11) 0.0040(11) 0.0000(12) B3 0.0255(15) 0.0207(14) 0.0174(13) 0.0000(12) 0.0005(13) -0.0030(13) B5 0.0240(15) 0.0263(15) 0.0187(14) -0.0001(12) 0.0062(12) -0.0072(13) C6 0.0165(12) 0.0158(12) 0.0185(12) -0.0002(10) 0.0011(10) -0.0026(10) B7 0.0249(15) 0.0161(14) 0.0220(15) 0.0003(11) -0.0044(12) -0.0004(12) B8 0.0348(17) 0.0214(15) 0.0209(14) 0.0056(12) -0.0025(14) -0.0037(14) B9 0.0202(14) 0.0219(14) 0.0230(15) 0.0011(12) 0.0015(12) -0.0048(13) B11 0.0320(17) 0.0216(15) 0.0271(16) 0.0024(13) -0.0009(14) -0.0097(14) B10 0.0206(14) 0.0145(13) 0.0218(14) -0.0036(11) -0.0026(12) -0.0001(12) B12 0.0275(16) 0.0161(14) 0.0240(15) -0.0005(12) -0.0018(13) -0.0050(12) B13 0.0344(17) 0.0148(14) 0.0276(16) 0.0025(12) -0.0046(14) -0.0011(13) C11 0.0305(14) 0.0219(13) 0.0173(12) 0.0026(10) 0.0081(11) 0.0018(12) C12 0.0376(16) 0.0242(14) 0.0227(13) -0.0050(11) 0.0083(12) 0.0013(13) C13 0.061(2) 0.0259(15) 0.0269(15) -0.0053(12) 0.0052(15) 0.0019(15) C14 0.066(2) 0.0325(16) 0.0276(15) -0.0021(13) 0.0088(16) 0.0237(17) C15 0.0430(18) 0.0430(18) 0.0286(15) 0.0039(14) 0.0078(14) 0.0242(15) C16 0.0369(16) 0.0341(16) 0.0222(13) 0.0002(12) 0.0066(12) 0.0084(14) C40 0.0203(12) 0.0210(13) 0.0251(13) 0.0050(11) 0.0035(11) -0.0094(11) C41 0.0201(12) 0.0222(12) 0.0208(13) -0.0024(10) 0.0057(11) -0.0071(11) C42 0.0181(12) 0.0232(13) 0.0275(14) -0.0028(11) 0.0025(11) -0.0039(11) C43 0.0201(13) 0.0256(14) 0.0265(14) -0.0018(11) 0.0005(11) -0.0097(12) C44 0.0256(13) 0.0231(13) 0.0219(13) -0.0082(11) 0.0066(11) -0.0125(12) C45 0.0237(13) 0.0167(13) 0.0338(14) -0.0029(11) 0.0072(12) -0.0040(11) C46 0.0290(15) 0.0449(18) 0.0289(15) -0.0016(13) -0.0081(13) -0.0077(14) C47 0.0327(15) 0.0292(15) 0.0317(15) 0.0111(12) -0.0057(13) -0.0119(13) C48 0.053(2) 0.058(2) 0.0372(18) 0.0197(17) -0.0021(17) -0.0174(19) C49 0.0410(19) 0.0395(18) 0.059(2) 0.0182(17) -0.0104(17) 0.0027(16) C61 0.0202(12) 0.0176(12) 0.0191(12) -0.0017(10) 0.0007(10) -0.0071(10) C62 0.0215(13) 0.0228(13) 0.0204(12) -0.0004(10) 0.0009(11) -0.0015(11) C63 0.0268(14) 0.0309(15) 0.0245(13) 0.0047(12) -0.0034(11) -0.0013(12) C64 0.0365(16) 0.0405(17) 0.0175(13) 0.0018(12) -0.0018(12) -0.0083(14) C65 0.0294(15) 0.0416(17) 0.0219(14) -0.0087(12) 0.0039(12) -0.0017(13) C66 0.0198(13) 0.0300(14) 0.0241(13) -0.0040(11) -0.0011(11) 0.0006(12) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ru4 C1 2.174(2) . ? Ru4 C41 2.214(2) . ? Ru4 C42 2.214(3) . ? Ru4 C44 2.227(2) . ? Ru4 B10 2.241(3) . ? Ru4 C45 2.267(3) . ? Ru4 C43 2.273(3) . ? Ru4 B7 2.289(3) . ? Ru4 B2 2.297(3) . ? Ru4 C6 2.319(2) . ? Ru4 C40 2.320(2) . ? Ru4 B3 2.333(3) . ? C1 C11 1.506(3) . ? C1 B3 1.546(4) . ? C1 B2 1.557(4) . ? C1 B5 1.778(4) . ? B2 C6 1.754(4) . ? B2 B9 1.800(4) . ? B2 B5 1.986(4) . ? B2 H2C 1.097(17) . ? B3 B7 1.807(4) . ? B3 B8 1.814(4) . ? B3 B5 2.080(4) . ? B3 H3C 1.116(17) . ? B5 B11 1.799(4) . ? B5 B9 1.887(4) . ? B5 B8 1.898(5) . ? B5 H5C 1.105(17) . ? C6 C61 1.527(3) . ? C6 B9 1.703(4) . ? C6 B12 1.707(4) . ? C6 B10 1.717(4) . ? B7 B13 1.762(4) . ? B7 B8 1.769(5) . ? B7 B10 1.812(4) . ? B7 H7C 1.104(17) . ? B8 B11 1.747(4) . ? B8 B13 1.748(5) . ? B8 H8C 1.094(17) . ? B9 B12 1.743(4) . ? B9 B11 1.757(4) . ? B9 H9C 1.088(17) . ? B11 B12 1.778(4) . ? B11 B13 1.787(5) . ? B11 H11C 1.091(17) . ? B10 B13 1.789(4) . ? B10 B12 1.796(4) . ? B10 H10C 1.088(17) . ? B12 B13 1.761(4) . ? B12 H12C 1.078(17) . ? B13 H13C 1.093(17) . ? C11 C16 1.393(4) . ? C11 C12 1.401(4) . ? C12 C13 1.388(4) . ? C12 H12 0.9500 . ? C13 C14 1.379(5) . ? C13 H13 0.9500 . ? C14 C15 1.388(5) . ? C14 H14 0.9500 . ? C15 C16 1.391(4) . ? C15 H15 0.9500 . ? C16 H16 0.9500 . ? C40 C45 1.413(4) . ? C40 C41 1.418(4) . ? C40 C47 1.514(4) . ? C41 C42 1.411(4) . ? C41 H41 1.0000 . ? C42 C43 1.418(4) . ? C42 H42 1.0000 . ? C43 C44 1.408(4) . ? C43 C46 1.500(4) . ? C44 C45 1.414(4) . ? C44 H44 1.0000 . ? C45 H45 1.0000 . ? C46 H46A 0.9800 . ? C46 H46B 0.9800 . ? C46 H46C 0.9800 . ? C47 C49 1.523(5) . ? C47 C48 1.533(4) . ? 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 . ? C61 C62 1.389(4) . ? C61 C66 1.396(4) . ? C62 C63 1.400(4) . ? C62 H62 0.9500 . ? C63 C64 1.382(4) . ? C63 H63 0.9500 . ? C64 C65 1.383(4) . ? C64 H64 0.9500 . ? C65 C66 1.391(4) . ? C65 H65 0.9500 . ? C66 H66 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 Ru4 C41 156.16(10) . . ? C1 Ru4 C42 159.69(10) . . ? C41 Ru4 C42 37.16(10) . . ? C1 Ru4 C44 98.65(9) . . ? C41 Ru4 C44 77.23(9) . . ? C42 Ru4 C44 65.65(10) . . ? C1 Ru4 B10 101.50(10) . . ? C41 Ru4 B10 92.40(10) . . ? C42 Ru4 B10 88.97(10) . . ? C44 Ru4 B10 149.95(11) . . ? C1 Ru4 C45 97.48(9) . . ? C41 Ru4 C45 65.04(10) . . ? C42 Ru4 C45 77.74(10) . . ? C44 Ru4 C45 36.66(10) . . ? B10 Ru4 C45 156.10(11) . . ? C1 Ru4 C43 123.17(10) . . ? C41 Ru4 C43 66.37(10) . . ? C42 Ru4 C43 36.83(10) . . ? C44 Ru4 C43 36.44(10) . . ? B10 Ru4 C43 113.57(10) . . ? C45 Ru4 C43 66.07(10) . . ? C1 Ru4 B7 80.86(10) . . ? C41 Ru4 B7 122.30(11) . . ? C42 Ru4 B7 94.18(11) . . ? C44 Ru4 B7 115.83(10) . . ? B10 Ru4 B7 47.14(10) . . ? C45 Ru4 B7 152.22(11) . . ? C43 Ru4 B7 91.46(10) . . ? C1 Ru4 B2 40.65(9) . . ? C41 Ru4 B2 124.38(10) . . ? C42 Ru4 B2 159.59(10) . . ? C44 Ru4 B2 126.62(10) . . ? B10 Ru4 B2 82.56(11) . . ? C45 Ru4 B2 103.15(10) . . ? C43 Ru4 B2 161.43(10) . . ? B7 Ru4 B2 93.58(11) . . ? C1 Ru4 C6 80.18(9) . . ? C41 Ru4 C6 97.18(9) . . ? C42 Ru4 C6 118.60(9) . . ? C44 Ru4 C6 163.63(10) . . ? B10 Ru4 C6 44.21(9) . . ? C45 Ru4 C6 127.05(10) . . ? C43 Ru4 C6 153.89(9) . . ? B7 Ru4 C6 80.25(10) . . ? B2 Ru4 C6 44.66(9) . . ? C1 Ru4 C40 120.47(10) . . ? C41 Ru4 C40 36.37(10) . . ? C42 Ru4 C40 66.28(10) . . ? C44 Ru4 C40 65.36(9) . . ? B10 Ru4 C40 120.42(10) . . ? C45 Ru4 C40 35.86(9) . . ? C43 Ru4 C40 78.08(10) . . ? B7 Ru4 C40 158.63(10) . . ? B2 Ru4 C40 102.24(10) . . ? C6 Ru4 C40 100.98(9) . . ? C1 Ru4 B3 39.93(10) . . ? C41 Ru4 B3 162.68(10) . . ? C42 Ru4 B3 125.54(10) . . ? C44 Ru4 B3 96.35(10) . . ? B10 Ru4 B3 85.26(11) . . ? C45 Ru4 B3 118.63(10) . . ? C43 Ru4 B3 98.85(10) . . ? B7 Ru4 B3 46.02(11) . . ? B2 Ru4 B3 72.39(10) . . ? C6 Ru4 B3 93.09(9) . . ? C40 Ru4 B3 153.41(10) . . ? C11 C1 B3 120.2(2) . . ? C11 C1 B2 115.9(2) . . ? B3 C1 B2 123.5(2) . . ? C11 C1 B5 117.5(2) . . ? B3 C1 B5 77.11(19) . . ? B2 C1 B5 72.76(18) . . ? C11 C1 Ru4 129.35(17) . . ? B3 C1 Ru4 75.58(15) . . ? B2 C1 Ru4 73.91(14) . . ? B5 C1 Ru4 112.80(15) . . ? C1 B2 C6 121.9(2) . . ? C1 B2 B9 116.8(2) . . ? C6 B2 B9 57.27(15) . . ? C1 B2 B5 58.76(15) . . ? C6 B2 B5 98.83(18) . . ? B9 B2 B5 59.56(16) . . ? C1 B2 Ru4 65.44(14) . . ? C6 B2 Ru4 68.35(13) . . ? B9 B2 Ru4 114.99(17) . . ? B5 B2 Ru4 100.51(15) . . ? C1 B2 H2C 115.6(15) . . ? C6 B2 H2C 117.5(15) . . ? B9 B2 H2C 114.5(15) . . ? B5 B2 H2C 131.9(15) . . ? Ru4 B2 H2C 120.9(15) . . ? C1 B3 B7 119.2(2) . . ? C1 B3 B8 112.6(2) . . ? B7 B3 B8 58.48(17) . . ? C1 B3 B5 56.44(16) . . ? B7 B3 B5 98.33(18) . . ? B8 B3 B5 57.85(16) . . ? C1 B3 Ru4 64.48(14) . . ? B7 B3 Ru4 65.71(13) . . ? B8 B3 Ru4 110.92(17) . . ? B5 B3 Ru4 96.59(14) . . ? C1 B3 H3C 120.8(15) . . ? B7 B3 H3C 116.7(15) . . ? B8 B3 H3C 111.8(15) . . ? B5 B3 H3C 130.7(16) . . ? Ru4 B3 H3C 128.2(15) . . ? C1 B5 B11 134.7(2) . . ? C1 B5 B9 102.63(19) . . ? B11 B5 B9 56.86(16) . . ? C1 B5 B8 99.2(2) . . ? B11 B5 B8 56.33(17) . . ? B9 B5 B8 103.7(2) . . ? C1 B5 B2 48.48(14) . . ? B11 B5 B2 105.31(19) . . ? B9 B5 B2 55.30(15) . . ? B8 B5 B2 117.3(2) . . ? C1 B5 B3 46.45(14) . . ? B11 B5 B3 105.0(2) . . ? B9 B5 B3 119.93(19) . . ? B8 B5 B3 54.04(15) . . ? B2 B5 B3 84.48(16) . . ? C1 B5 H5C 110.7(15) . . ? B11 B5 H5C 114.6(15) . . ? B9 B5 H5C 115.9(15) . . ? B8 B5 H5C 122.0(15) . . ? B2 B5 H5C 119.8(15) . . ? B3 B5 H5C 122.9(15) . . ? C61 C6 B9 115.7(2) . . ? C61 C6 B12 113.1(2) . . ? B9 C6 B12 61.47(17) . . ? C61 C6 B10 119.8(2) . . ? B9 C6 B10 112.3(2) . . ? B12 C6 B10 63.25(17) . . ? C61 C6 B2 114.0(2) . . ? B9 C6 B2 62.72(16) . . ? B12 C6 B2 117.8(2) . . ? B10 C6 B2 119.20(19) . . ? C61 C6 Ru4 116.15(16) . . ? B9 C6 Ru4 118.14(16) . . ? B12 C6 Ru4 121.18(16) . . ? B10 C6 Ru4 65.47(12) . . ? B2 C6 Ru4 67.00(13) . . ? B13 B7 B8 59.33(18) . . ? B13 B7 B3 114.8(2) . . ? B8 B7 B3 60.96(17) . . ? B13 B7 B10 60.08(17) . . ? B8 B7 B10 106.1(2) . . ? B3 B7 B10 117.7(2) . . ? B13 B7 Ru4 117.62(18) . . ? B8 B7 Ru4 114.71(18) . . ? B3 B7 Ru4 68.27(13) . . ? B10 B7 Ru4 65.01(13) . . ? B13 B7 H7C 116.5(15) . . ? B8 B7 H7C 120.9(15) . . ? B3 B7 H7C 114.7(15) . . ? B10 B7 H7C 121.5(15) . . ? Ru4 B7 H7C 116.0(15) . . ? B11 B8 B13 61.50(19) . . ? B11 B8 B7 109.3(2) . . ? B13 B8 B7 60.12(18) . . ? B11 B8 B3 119.9(2) . . ? B13 B8 B3 115.1(2) . . ? B7 B8 B3 60.56(17) . . ? B11 B8 B5 58.99(18) . . ? B13 B8 B5 107.4(2) . . ? B7 B8 B5 106.9(2) . . ? B3 B8 B5 68.11(17) . . ? B11 B8 H8C 120.2(16) . . ? B13 B8 H8C 122.2(16) . . ? B7 B8 H8C 122.9(17) . . ? B3 B8 H8C 110.4(16) . . ? B5 B8 H8C 121.7(17) . . ? C6 B9 B12 59.37(16) . . ? C6 B9 B11 106.2(2) . . ? B12 B9 B11 61.04(18) . . ? C6 B9 B2 60.01(15) . . ? B12 B9 B2 113.6(2) . . ? B11 B9 B2 115.7(2) . . ? C6 B9 B5 104.7(2) . . ? B12 B9 B5 107.7(2) . . ? B11 B9 B5 59.04(17) . . ? B2 B9 B5 65.14(16) . . ? C6 B9 H9C 120.3(15) . . ? B12 B9 H9C 119.3(15) . . ? B11 B9 H9C 124.7(15) . . ? B2 B9 H9C 112.8(15) . . ? B5 B9 H9C 126.4(15) . . ? B8 B11 B9 116.3(2) . . ? B8 B11 B12 109.5(2) . . ? B9 B11 B12 59.09(17) . . ? B8 B11 B13 59.27(18) . . ? B9 B11 B13 108.7(2) . . ? B12 B11 B13 59.21(18) . . ? B8 B11 B5 64.69(19) . . ? B9 B11 B5 64.09(18) . . ? B12 B11 B5 110.2(2) . . ? B13 B11 B5 110.1(2) . . ? B8 B11 H11C 120.1(16) . . ? B9 B11 H11C 114.9(16) . . ? B12 B11 H11C 122.5(16) . . ? B13 B11 H11C 126.5(16) . . ? B5 B11 H11C 116.0(16) . . ? C6 B10 B13 106.5(2) . . ? C6 B10 B12 58.10(15) . . ? B13 B10 B12 58.84(17) . . ? C6 B10 B7 114.6(2) . . ? B13 B10 B7 58.56(16) . . ? B12 B10 B7 108.5(2) . . ? C6 B10 Ru4 70.32(13) . . ? B13 B10 Ru4 118.80(18) . . ? B12 B10 Ru4 121.02(18) . . ? B7 B10 Ru4 67.84(13) . . ? C6 B10 H10C 116.8(15) . . ? B13 B10 H10C 121.6(15) . . ? B12 B10 H10C 115.5(15) . . ? B7 B10 H10C 124.4(15) . . ? Ru4 B10 H10C 111.8(15) . . ? C6 B12 B9 59.16(16) . . ? C6 B12 B13 108.3(2) . . ? B9 B12 B13 110.5(2) . . ? C6 B12 B11 105.1(2) . . ? B9 B12 B11 59.86(18) . . ? B13 B12 B11 60.65(18) . . ? C6 B12 B10 58.65(16) . . ? B9 B12 B10 106.8(2) . . ? B13 B12 B10 60.41(18) . . ? B11 B12 B10 105.7(2) . . ? C6 B12 H12C 117.4(15) . . ? B9 B12 H12C 118.8(16) . . ? B13 B12 H12C 124.6(16) . . ? B11 B12 H12C 127.7(16) . . ? B10 B12 H12C 121.5(16) . . ? B8 B13 B12 110.3(2) . . ? B8 B13 B7 60.55(18) . . ? B12 B13 B7 112.5(2) . . ? B8 B13 B11 59.24(19) . . ? B12 B13 B11 60.13(18) . . ? B7 B13 B11 107.8(2) . . ? B8 B13 B10 108.0(2) . . ? B12 B13 B10 60.76(17) . . ? B7 B13 B10 61.36(17) . . ? B11 B13 B10 105.6(2) . . ? B8 B13 H13C 118.7(17) . . ? B12 B13 H13C 120.5(17) . . ? B7 B13 H13C 119.8(16) . . ? B11 B13 H13C 121.8(16) . . ? B10 B13 H13C 125.2(17) . . ? C16 C11 C12 117.9(3) . . ? C16 C11 C1 120.4(3) . . ? C12 C11 C1 121.7(3) . . ? C13 C12 C11 121.0(3) . . ? C13 C12 H12 119.5 . . ? C11 C12 H12 119.5 . . ? C14 C13 C12 120.5(3) . . ? C14 C13 H13 119.8 . . ? C12 C13 H13 119.8 . . ? C13 C14 C15 119.5(3) . . ? C13 C14 H14 120.3 . . ? C15 C14 H14 120.3 . . ? C14 C15 C16 120.2(3) . . ? C14 C15 H15 119.9 . . ? C16 C15 H15 119.9 . . ? C15 C16 C11 121.1(3) . . ? C15 C16 H16 119.5 . . ? C11 C16 H16 119.5 . . ? C45 C40 C41 116.6(2) . . ? C45 C40 C47 123.4(3) . . ? C41 C40 C47 119.9(2) . . ? C45 C40 Ru4 70.05(15) . . ? C41 C40 Ru4 67.76(14) . . ? C47 C40 Ru4 133.85(18) . . ? C42 C41 C40 122.5(2) . . ? C42 C41 Ru4 71.42(15) . . ? C40 C41 Ru4 75.87(14) . . ? C42 C41 H41 118.5 . . ? C40 C41 H41 118.5 . . ? Ru4 C41 H41 118.5 . . ? C41 C42 C43 120.5(2) . . ? C41 C42 Ru4 71.42(15) . . ? C43 C42 Ru4 73.83(15) . . ? C41 C42 H42 119.5 . . ? C43 C42 H42 119.5 . . ? Ru4 C42 H42 119.5 . . ? C44 C43 C42 116.9(2) . . ? C44 C43 C46 121.4(2) . . ? C42 C43 C46 121.8(3) . . ? C44 C43 Ru4 70.01(14) . . ? C42 C43 Ru4 69.34(14) . . ? C46 C43 Ru4 130.59(19) . . ? C43 C44 C45 122.6(2) . . ? C43 C44 Ru4 73.55(15) . . ? C45 C44 Ru4 73.23(15) . . ? C43 C44 H44 118.4 . . ? C45 C44 H44 118.4 . . ? Ru4 C44 H44 118.4 . . ? C40 C45 C44 120.6(2) . . ? C40 C45 Ru4 74.09(15) . . ? C44 C45 Ru4 70.12(15) . . ? C40 C45 H45 119.3 . . ? C44 C45 H45 119.3 . . ? Ru4 C45 H45 119.3 . . ? C43 C46 H46A 109.5 . . ? C43 C46 H46B 109.5 . . ? H46A C46 H46B 109.5 . . ? C43 C46 H46C 109.5 . . ? H46A C46 H46C 109.5 . . ? H46B C46 H46C 109.5 . . ? C40 C47 C49 113.9(3) . . ? C40 C47 C48 108.2(2) . . ? C49 C47 C48 111.1(3) . . ? C40 C47 H47 107.8 . . ? C49 C47 H47 107.8 . . ? C48 C47 H47 107.8 . . ? C47 C48 H48A 109.5 . . ? C47 C48 H48B 109.5 . . ? H48A C48 H48B 109.5 . . ? C47 C48 H48C 109.5 . . ? H48A C48 H48C 109.5 . . ? H48B C48 H48C 109.5 . . ? C47 C49 H49A 109.5 . . ? C47 C49 H49B 109.5 . . ? H49A C49 H49B 109.5 . . ? C47 C49 H49C 109.5 . . ? H49A C49 H49C 109.5 . . ? H49B C49 H49C 109.5 . . ? C62 C61 C66 118.1(2) . . ? C62 C61 C6 122.0(2) . . ? C66 C61 C6 119.9(2) . . ? C61 C62 C63 121.2(3) . . ? C61 C62 H62 119.4 . . ? C63 C62 H62 119.4 . . ? C64 C63 C62 119.8(3) . . ? C64 C63 H63 120.1 . . ? C62 C63 H63 120.1 . . ? C63 C64 C65 119.8(3) . . ? C63 C64 H64 120.1 . . ? C65 C64 H64 120.1 . . ? C64 C65 C66 120.2(3) . . ? C64 C65 H65 119.9 . . ? C66 C65 H65 119.9 . . ? C65 C66 C61 120.9(3) . . ? C65 C66 H66 119.5 . . ? C61 C66 H66 119.5 . . ? _diffrn_measured_fraction_theta_max 0.996 _diffrn_reflns_theta_full 24.99 _diffrn_measured_fraction_theta_full 0.996 _refine_diff_density_max 0.455 _refine_diff_density_min -0.709 _refine_diff_density_rms 0.113 #===end data_3alpha _database_code_depnum_ccdc_archive 'CCDC 261242' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C24 H34 B10 Ru' _chemical_formula_sum 'C24 H34 B10 Ru' _chemical_formula_weight 531.68 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 Pc loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x, -y, z+1/2' _cell_length_a 8.011(3) _cell_length_b 13.616(2) _cell_length_c 11.955(3) _cell_angle_alpha 90.00 _cell_angle_beta 107.80(3) _cell_angle_gamma 90.00 _cell_volume 1241.5(5) _cell_formula_units_Z 2 _cell_measurement_temperature 160(2) _cell_measurement_reflns_used 31 _cell_measurement_theta_min 5.29 _cell_measurement_theta_max 12.44 _exptl_crystal_description BLOCK _exptl_crystal_colour YELLOW _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.24 _exptl_crystal_size_min 0.16 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.422 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 544 _exptl_absorpt_coefficient_mu 0.645 _exptl_absorpt_correction_type psi-scan _exptl_absorpt_correction_T_min 0.7829 _exptl_absorpt_correction_T_max 0.8907 _exptl_absorpt_process_details 'North et al., 1968' _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 3 _diffrn_standards_interval_count 97 _diffrn_standards_interval_time ? _diffrn_standards_decay_% none _diffrn_reflns_number 2934 _diffrn_reflns_av_R_equivalents 0.0538 _diffrn_reflns_av_sigmaI/netI 0.0541 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_h_max 1 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 1 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_theta_min 2.33 _diffrn_reflns_theta_max 25.00 _reflns_number_total 2696 _reflns_number_gt 2568 _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^)+(0.0538P)^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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.04(6) _refine_ls_number_reflns 2696 _refine_ls_number_parameters 323 _refine_ls_number_restraints 2 _refine_ls_R_factor_all 0.0368 _refine_ls_R_factor_gt 0.0331 _refine_ls_wR_factor_ref 0.0842 _refine_ls_wR_factor_gt 0.0824 _refine_ls_goodness_of_fit_ref 1.044 _refine_ls_restrained_S_all 1.044 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ru4 Ru 0.43682(4) 0.76724(2) 0.87917(3) 0.01400(12) Uani 1 1 d . . . C1 C 0.3939(8) 0.6637(4) 1.0056(4) 0.0165(11) Uani 1 1 d . . . B2 B 0.3260(10) 0.7647(6) 1.0328(6) 0.0180(15) Uani 1 1 d . . . H2C H 0.1799 0.7661 1.0122 0.022 Uiso 1 1 calc R . . B3 B 0.5876(8) 0.6463(5) 1.0109(5) 0.0183(13) Uani 1 1 d . . . H3C H 0.6153 0.5722 0.9800 0.022 Uiso 1 1 calc R . . B5 B 0.5139(9) 0.6934(5) 1.1519(5) 0.0220(12) Uani 1 1 d . . . H5C H 0.489(9) 0.642(5) 1.211(5) 0.026 Uiso 1 1 d . . . C6 C 0.4402(8) 0.8741(4) 1.0301(5) 0.0154(11) Uani 1 1 d . . . B7 B 0.7198(10) 0.7480(5) 0.9965(6) 0.0181(14) Uani 1 1 d . . . H7C H 0.8115 0.7318 0.9443 0.022 Uiso 1 1 calc R . . B8 B 0.7446(8) 0.6990(5) 1.1387(5) 0.0190(11) Uani 1 1 d . . . H8C H 0.8506 0.6468 1.1862 0.023 Uiso 1 1 calc R . . B9 B 0.4568(9) 0.8267(4) 1.1629(5) 0.0211(13) Uani 1 1 d . . . H9C H 0.3826 0.8531 1.2228 0.025 Uiso 1 1 calc R . . B10 B 0.6325(9) 0.8696(5) 0.9964(5) 0.0166(12) Uani 1 1 d . . . H10C H 0.6635 0.9277 0.9394 0.020 Uiso 1 1 calc R . . B11 B 0.6735(9) 0.7850(5) 1.2212(5) 0.0219(13) Uani 1 1 d . . . H11C H 0.7324 0.7819 1.3190 0.026 Uiso 1 1 calc R . . C11 C 0.2659(7) 0.5788(4) 0.9830(4) 0.0190(11) Uani 1 1 d . . . C12 C 0.2792(8) 0.5015(4) 0.9095(4) 0.0225(11) Uani 1 1 d . . . H12 H 0.3703 0.5021 0.8740 0.027 Uiso 1 1 calc R . . B12 B 0.6256(9) 0.8976(5) 1.1422(5) 0.0205(12) Uani 1 1 d . . . H12C H 0.6590 0.9714 1.1846 0.025 Uiso 1 1 calc R . . B13 B 0.7940(9) 0.8224(5) 1.1232(5) 0.0220(13) Uani 1 1 d . . . H13C H 0.9324 0.8499 1.1527 0.026 Uiso 1 1 calc R . . C13 C 0.1612(8) 0.4235(4) 0.8873(5) 0.0257(12) Uani 1 1 d . . . H13 H 0.1708 0.3721 0.8359 0.031 Uiso 1 1 calc R . . C14 C 0.0284(8) 0.4210(4) 0.9408(5) 0.0270(12) Uani 1 1 d . . . H14 H -0.0543 0.3688 0.9245 0.032 Uiso 1 1 calc R . . C15 C 0.0185(8) 0.4944(4) 1.0168(5) 0.0278(13) Uani 1 1 d . . . H15 H -0.0677 0.4909 1.0563 0.033 Uiso 1 1 calc R . . C16 C 0.1347(9) 0.5752(6) 1.0373(6) 0.0239(15) Uani 1 1 d . . . H16 H 0.1234 0.6269 1.0879 0.029 Uiso 1 1 calc R . . C40 C 0.5024(11) 0.7254(5) 0.7123(6) 0.0208(16) Uani 1 1 d . . . C41 C 0.3533(9) 0.6719(4) 0.7195(5) 0.0203(12) Uani 1 1 d . . . H41 H 0.3556 0.6022 0.7161 0.024 Uiso 1 1 calc R . . C42 C 0.2014(10) 0.7188(5) 0.7314(5) 0.0253(14) Uani 1 1 d . . . H42 H 0.1050 0.6801 0.7360 0.030 Uiso 1 1 calc R . . C43 C 0.1916(9) 0.8231(5) 0.7365(5) 0.0230(13) Uani 1 1 d . . . C44 C 0.3435(9) 0.8765(4) 0.7368(5) 0.0199(12) Uani 1 1 d . . . H44 H 0.3440 0.9458 0.7460 0.024 Uiso 1 1 calc R . . C45 C 0.4946(8) 0.8298(5) 0.7238(4) 0.0184(12) Uani 1 1 d . . . H45 H 0.5927 0.8686 0.7226 0.022 Uiso 1 1 calc R . . C46 C 0.0283(9) 0.8733(5) 0.7441(5) 0.0332(14) Uani 1 1 d . . . H46A H -0.0648 0.8663 0.6691 0.050 Uiso 1 1 calc R . . H46B H 0.0526 0.9432 0.7612 0.050 Uiso 1 1 calc R . . H46C H -0.0093 0.8433 0.8069 0.050 Uiso 1 1 calc R . . C47 C 0.6631(8) 0.6800(4) 0.6945(5) 0.0255(12) Uani 1 1 d . . . H47 H 0.7675 0.7157 0.7459 0.031 Uiso 1 1 calc R . . C48 C 0.6860(12) 0.5704(6) 0.7265(7) 0.038(2) Uani 1 1 d . . . H48A H 0.5865 0.5333 0.6760 0.057 Uiso 1 1 calc R . . H48B H 0.6910 0.5616 0.8089 0.057 Uiso 1 1 calc R . . H48C H 0.7949 0.5463 0.7152 0.057 Uiso 1 1 calc R . . C49 C 0.6584(10) 0.6962(5) 0.5665(5) 0.0370(15) Uani 1 1 d . . . H49A H 0.6457 0.7664 0.5481 0.055 Uiso 1 1 calc R . . H49B H 0.5589 0.6603 0.5141 0.055 Uiso 1 1 calc R . . H49C H 0.7677 0.6720 0.5557 0.055 Uiso 1 1 calc R . . C61 C 0.3206(8) 0.9644(4) 0.9949(4) 0.0192(11) Uani 1 1 d . . . C62 C 0.1543(8) 0.9685(4) 1.0090(5) 0.0255(12) Uani 1 1 d . . . H62 H 0.1126 0.9138 1.0421 0.031 Uiso 1 1 calc R . . C63 C 0.0478(8) 1.0512(5) 0.9755(6) 0.0309(14) Uani 1 1 d . . . H63 H -0.0671 1.0512 0.9827 0.037 Uiso 1 1 calc R . . C64 C 0.1089(8) 1.1333(4) 0.9319(5) 0.0293(14) Uani 1 1 d . . . H64 H 0.0364 1.1896 0.9091 0.035 Uiso 1 1 calc R . . C65 C 0.2745(9) 1.1326(4) 0.9219(5) 0.0269(13) Uani 1 1 d . . . H65 H 0.3184 1.1894 0.8942 0.032 Uiso 1 1 calc R . . C66 C 0.3790(8) 1.0493(4) 0.9521(5) 0.0229(11) Uani 1 1 d . . . H66 H 0.4930 1.0500 0.9434 0.027 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ru4 0.01740(18) 0.01162(17) 0.01376(17) 0.0004(3) 0.00593(13) -0.0006(3) C1 0.024(3) 0.016(3) 0.012(2) 0.003(2) 0.009(2) 0.000(2) B2 0.021(4) 0.019(4) 0.015(3) 0.001(3) 0.008(3) -0.007(3) B3 0.021(3) 0.018(3) 0.018(3) 0.006(2) 0.010(3) 0.004(3) B5 0.029(3) 0.018(3) 0.018(3) 0.002(2) 0.006(3) -0.005(3) C6 0.019(3) 0.012(3) 0.018(3) -0.001(2) 0.009(2) -0.003(3) B7 0.020(3) 0.014(3) 0.018(3) 0.000(2) 0.003(3) -0.002(3) B8 0.024(3) 0.020(3) 0.014(2) 0.005(2) 0.007(2) 0.002(3) B9 0.029(3) 0.019(3) 0.017(3) 0.002(2) 0.010(3) -0.002(3) B10 0.019(3) 0.013(3) 0.017(3) -0.002(2) 0.005(3) -0.003(3) B11 0.025(3) 0.020(3) 0.019(3) 0.002(2) 0.005(3) -0.004(3) C11 0.020(3) 0.018(3) 0.019(2) 0.005(2) 0.006(2) 0.002(2) C12 0.027(3) 0.021(3) 0.021(3) 0.001(2) 0.009(2) -0.002(2) B12 0.024(3) 0.018(3) 0.018(3) -0.005(2) 0.005(3) -0.006(3) B13 0.020(3) 0.023(3) 0.021(3) 0.000(2) 0.002(2) -0.004(3) C13 0.035(3) 0.013(3) 0.027(3) 0.003(2) 0.007(3) -0.001(2) C14 0.022(3) 0.021(3) 0.035(3) 0.005(2) 0.005(3) -0.005(2) C15 0.026(3) 0.022(3) 0.039(3) 0.008(2) 0.016(3) -0.003(2) C16 0.028(3) 0.018(3) 0.028(3) 0.001(2) 0.011(3) 0.002(3) C40 0.033(4) 0.014(4) 0.017(3) -0.001(2) 0.010(3) 0.002(3) C41 0.028(3) 0.012(3) 0.019(3) -0.0039(19) 0.006(3) -0.005(2) C42 0.031(4) 0.024(4) 0.020(3) 0.000(2) 0.007(3) -0.003(3) C43 0.029(3) 0.024(4) 0.015(3) -0.002(2) 0.004(2) 0.003(3) C44 0.028(3) 0.017(3) 0.014(2) 0.000(2) 0.005(3) 0.007(3) C45 0.027(3) 0.017(3) 0.015(2) 0.001(2) 0.011(2) -0.001(3) C46 0.028(3) 0.043(4) 0.027(3) 0.001(3) 0.006(3) 0.009(3) C47 0.030(3) 0.024(3) 0.025(3) 0.000(2) 0.013(2) 0.008(3) C48 0.066(6) 0.017(3) 0.036(4) 0.007(3) 0.023(4) 0.017(4) C49 0.050(4) 0.039(3) 0.027(3) 0.001(3) 0.020(3) 0.007(3) C61 0.025(3) 0.014(3) 0.017(2) -0.0028(19) 0.004(2) 0.001(2) C62 0.024(3) 0.023(3) 0.031(3) -0.007(2) 0.012(3) -0.004(2) C63 0.020(3) 0.029(3) 0.041(3) -0.014(3) 0.005(3) 0.006(3) C64 0.034(3) 0.024(3) 0.025(3) -0.004(2) 0.000(3) 0.011(3) C65 0.041(4) 0.018(3) 0.020(3) 0.000(2) 0.008(3) 0.001(3) C66 0.029(3) 0.019(3) 0.020(2) -0.001(2) 0.007(2) 0.000(2) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ru4 C1 2.170(5) . ? Ru4 C44 2.212(5) . ? Ru4 C45 2.218(5) . ? Ru4 C41 2.235(5) . ? Ru4 B10 2.241(6) . ? Ru4 C42 2.253(7) . ? Ru4 B2 2.271(7) . ? Ru4 C40 2.285(7) . ? Ru4 B7 2.287(7) . ? Ru4 C43 2.301(6) . ? Ru4 C6 2.312(6) . ? Ru4 B3 2.343(6) . ? C1 C11 1.514(8) . ? C1 B2 1.549(9) . ? C1 B3 1.552(8) . ? C1 B5 1.766(8) . ? B2 C6 1.754(10) . ? B2 B9 1.799(10) . ? B2 B5 1.981(10) . ? B2 H2C 1.1200 . ? B3 B7 1.783(10) . ? B3 B8 1.804(9) . ? B3 B5 2.051(9) . ? B3 H3C 1.1200 . ? B5 B11 1.797(9) . ? B5 B9 1.886(9) . ? B5 B8 1.903(9) . ? B5 H5C 1.05(7) . ? C6 C61 1.536(8) . ? C6 B9 1.681(8) . ? C6 B12 1.699(8) . ? C6 B10 1.709(9) . ? B7 B13 1.768(9) . ? B7 B8 1.781(9) . ? B7 B10 1.798(9) . ? B7 H7C 1.1200 . ? B8 B11 1.736(9) . ? B8 B13 1.749(9) . ? B8 H8C 1.1200 . ? B9 B12 1.740(9) . ? B9 B11 1.755(9) . ? B9 H9C 1.1200 . ? B10 B13 1.785(9) . ? B10 B12 1.801(8) . ? B10 H10C 1.1200 . ? B11 B12 1.780(8) . ? B11 B13 1.804(9) . ? B11 H11C 1.1200 . ? C11 C16 1.394(8) . ? C11 C12 1.396(8) . ? C12 C13 1.391(8) . ? C12 H12 0.9500 . ? B12 B13 1.763(9) . ? B12 H12C 1.1200 . ? B13 H13C 1.1200 . ? C13 C14 1.399(9) . ? C13 H13 0.9500 . ? C14 C15 1.369(8) . ? C14 H14 0.9500 . ? C15 C16 1.413(10) . ? C15 H15 0.9500 . ? C16 H16 0.9500 . ? C40 C41 1.423(10) . ? C40 C45 1.431(9) . ? C40 C47 1.501(10) . ? C41 C42 1.419(10) . ? C41 H41 0.9500 . ? C42 C43 1.424(10) . ? C42 H42 0.9500 . ? C43 C44 1.417(9) . ? C43 C46 1.504(9) . ? C44 C45 1.418(9) . ? C44 H44 0.9500 . ? C45 H45 0.9500 . ? C46 H46A 0.9800 . ? C46 H46B 0.9800 . ? C46 H46C 0.9800 . ? C47 C49 1.534(8) . ? C47 C48 1.538(9) . ? 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 . ? C61 C62 1.394(8) . ? C61 C66 1.402(8) . ? C62 C63 1.396(9) . ? C62 H62 0.9500 . ? C63 C64 1.384(10) . ? C63 H63 0.9500 . ? C64 C65 1.368(9) . ? C64 H64 0.9500 . ? C65 C66 1.390(8) . ? C65 H65 0.9500 . ? C66 H66 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 Ru4 C44 152.2(3) . . ? C1 Ru4 C45 162.0(2) . . ? C44 Ru4 C45 37.3(2) . . ? C1 Ru4 C41 98.5(2) . . ? C44 Ru4 C41 77.9(2) . . ? C45 Ru4 C41 65.9(2) . . ? C1 Ru4 B10 101.4(2) . . ? C44 Ru4 B10 94.0(2) . . ? C45 Ru4 B10 90.0(2) . . ? C41 Ru4 B10 149.9(3) . . ? C1 Ru4 C42 94.8(2) . . ? C44 Ru4 C42 65.7(2) . . ? C45 Ru4 C42 78.2(2) . . ? C41 Ru4 C42 36.9(3) . . ? B10 Ru4 C42 158.5(3) . . ? C1 Ru4 B2 40.8(2) . . ? C44 Ru4 B2 120.6(3) . . ? C45 Ru4 B2 156.4(3) . . ? C41 Ru4 B2 126.4(3) . . ? B10 Ru4 B2 82.9(3) . . ? C42 Ru4 B2 100.9(3) . . ? C1 Ru4 C40 125.0(2) . . ? C44 Ru4 C40 67.0(2) . . ? C45 Ru4 C40 37.0(2) . . ? C41 Ru4 C40 36.7(3) . . ? B10 Ru4 C40 113.4(3) . . ? C42 Ru4 C40 66.6(3) . . ? B2 Ru4 C40 162.4(3) . . ? C1 Ru4 B7 80.6(3) . . ? C44 Ru4 B7 126.0(3) . . ? C45 Ru4 B7 97.8(3) . . ? C41 Ru4 B7 116.0(2) . . ? B10 Ru4 B7 46.8(2) . . ? C42 Ru4 B7 151.9(3) . . ? B2 Ru4 B7 93.5(3) . . ? C40 Ru4 B7 93.3(3) . . ? C1 Ru4 C43 116.7(2) . . ? C44 Ru4 C43 36.5(2) . . ? C45 Ru4 C43 66.5(2) . . ? C41 Ru4 C43 66.0(2) . . ? B10 Ru4 C43 122.2(3) . . ? C42 Ru4 C43 36.4(3) . . ? B2 Ru4 C43 98.5(2) . . ? C40 Ru4 C43 78.9(2) . . ? B7 Ru4 C43 162.5(3) . . ? C1 Ru4 C6 80.3(2) . . ? C44 Ru4 C6 95.61(19) . . ? C45 Ru4 C6 117.2(3) . . ? C41 Ru4 C6 164.0(2) . . ? B10 Ru4 C6 44.1(2) . . ? C42 Ru4 C6 127.1(3) . . ? B2 Ru4 C6 45.0(2) . . ? C40 Ru4 C6 152.6(2) . . ? B7 Ru4 C6 79.7(2) . . ? C43 Ru4 C6 100.0(2) . . ? C1 Ru4 B3 40.0(2) . . ? C44 Ru4 B3 166.8(2) . . ? C45 Ru4 B3 129.5(3) . . ? C41 Ru4 B3 97.1(2) . . ? B10 Ru4 B3 84.2(2) . . ? C42 Ru4 B3 117.2(2) . . ? B2 Ru4 B3 72.2(2) . . ? C40 Ru4 B3 101.7(2) . . ? B7 Ru4 B3 45.3(2) . . ? C43 Ru4 B3 151.4(2) . . ? C6 Ru4 B3 92.1(2) . . ? C11 C1 B2 116.9(5) . . ? C11 C1 B3 120.3(5) . . ? B2 C1 B3 122.5(5) . . ? C11 C1 B5 119.0(4) . . ? B2 C1 B5 73.1(4) . . ? B3 C1 B5 76.1(4) . . ? C11 C1 Ru4 128.0(4) . . ? B2 C1 Ru4 73.1(3) . . ? B3 C1 Ru4 76.0(3) . . ? B5 C1 Ru4 112.7(4) . . ? C1 B2 C6 122.1(6) . . ? C1 B2 B9 116.7(5) . . ? C6 B2 B9 56.5(3) . . ? C1 B2 B5 58.5(4) . . ? C6 B2 B5 98.2(5) . . ? B9 B2 B5 59.6(4) . . ? C1 B2 Ru4 66.1(3) . . ? C6 B2 Ru4 68.8(3) . . ? B9 B2 Ru4 115.1(4) . . ? B5 B2 Ru4 100.9(4) . . ? C1 B2 H2C 112.3 . . ? C6 B2 H2C 119.8 . . ? B9 B2 H2C 118.4 . . ? B5 B2 H2C 132.8 . . ? Ru4 B2 H2C 117.6 . . ? C1 B3 B7 119.6(5) . . ? C1 B3 B8 113.8(5) . . ? B7 B3 B8 59.5(4) . . ? C1 B3 B5 56.7(3) . . ? B7 B3 B5 99.5(4) . . ? B8 B3 B5 58.7(3) . . ? C1 B3 Ru4 64.0(3) . . ? B7 B3 Ru4 65.7(3) . . ? B8 B3 Ru4 111.9(4) . . ? B5 B3 Ru4 96.5(3) . . ? C1 B3 H3C 114.8 . . ? B7 B3 H3C 119.0 . . ? B8 B3 H3C 118.8 . . ? B5 B3 H3C 133.5 . . ? Ru4 B3 H3C 121.7 . . ? C1 B5 B11 135.3(4) . . ? C1 B5 B9 102.7(4) . . ? B11 B5 B9 56.9(3) . . ? C1 B5 B8 100.1(4) . . ? B11 B5 B8 55.9(3) . . ? B9 B5 B8 103.3(4) . . ? C1 B5 B2 48.4(3) . . ? B11 B5 B2 105.6(4) . . ? B9 B5 B2 55.4(3) . . ? B8 B5 B2 117.7(4) . . ? C1 B5 B3 47.3(3) . . ? B11 B5 B3 104.7(4) . . ? B9 B5 B3 119.7(4) . . ? B8 B5 B3 54.1(3) . . ? B2 B5 B3 84.8(4) . . ? C1 B5 H5C 111(4) . . ? B11 B5 H5C 114(4) . . ? B9 B5 H5C 119(4) . . ? B8 B5 H5C 118(4) . . ? B2 B5 H5C 123(4) . . ? B3 B5 H5C 120(4) . . ? C61 C6 B9 115.4(5) . . ? C61 C6 B12 112.8(5) . . ? B9 C6 B12 62.0(4) . . ? C61 C6 B10 119.7(5) . . ? B9 C6 B10 113.1(5) . . ? B12 C6 B10 63.8(4) . . ? C61 C6 B2 113.6(5) . . ? B9 C6 B2 63.1(4) . . ? B12 C6 B2 118.8(4) . . ? B10 C6 B2 119.1(5) . . ? C61 C6 Ru4 115.6(3) . . ? B9 C6 Ru4 118.3(4) . . ? B12 C6 Ru4 122.2(4) . . ? B10 C6 Ru4 65.8(3) . . ? B2 C6 Ru4 66.3(3) . . ? B13 B7 B8 59.1(4) . . ? B13 B7 B3 114.5(5) . . ? B8 B7 B3 60.8(4) . . ? B13 B7 B10 60.1(3) . . ? B8 B7 B10 106.0(5) . . ? B3 B7 B10 118.2(5) . . ? B13 B7 Ru4 118.0(4) . . ? B8 B7 Ru4 115.4(5) . . ? B3 B7 Ru4 69.0(3) . . ? B10 B7 Ru4 65.3(3) . . ? B13 B7 H7C 118.9 . . ? B8 B7 H7C 123.9 . . ? B3 B7 H7C 114.3 . . ? B10 B7 H7C 120.1 . . ? Ru4 B7 H7C 112.1 . . ? B11 B8 B13 62.3(4) . . ? B11 B8 B7 109.2(5) . . ? B13 B8 B7 60.1(3) . . ? B11 B8 B3 119.0(5) . . ? B13 B8 B3 114.4(4) . . ? B7 B8 B3 59.7(3) . . ? B11 B8 B5 59.0(4) . . ? B13 B8 B5 107.7(5) . . ? B7 B8 B5 105.4(4) . . ? B3 B8 B5 67.1(4) . . ? B11 B8 H8C 118.0 . . ? B13 B8 H8C 120.1 . . ? B7 B8 H8C 124.6 . . ? B3 B8 H8C 113.7 . . ? B5 B8 H8C 122.5 . . ? C6 B9 B12 59.5(4) . . ? C6 B9 B11 106.4(5) . . ? B12 B9 B11 61.2(4) . . ? C6 B9 B2 60.4(4) . . ? B12 B9 B2 114.2(4) . . ? B11 B9 B2 115.8(5) . . ? C6 B9 B5 104.7(4) . . ? B12 B9 B5 107.9(5) . . ? B11 B9 B5 59.0(3) . . ? B2 B9 B5 65.0(4) . . ? C6 B9 H9C 125.2 . . ? B12 B9 H9C 120.0 . . ? B11 B9 H9C 120.2 . . ? B2 B9 H9C 114.9 . . ? B5 B9 H9C 122.8 . . ? C6 B10 B13 106.5(4) . . ? C6 B10 B7 114.3(5) . . ? B13 B10 B7 59.1(4) . . ? C6 B10 B12 57.8(3) . . ? B13 B10 B12 58.9(4) . . ? B7 B10 B12 108.8(5) . . ? C6 B10 Ru4 70.2(3) . . ? B13 B10 Ru4 119.6(4) . . ? B7 B10 Ru4 68.0(3) . . ? B12 B10 Ru4 120.9(4) . . ? C6 B10 H10C 120.1 . . ? B13 B10 H10C 122.3 . . ? B7 B10 H10C 119.5 . . ? B12 B10 H10C 121.2 . . ? Ru4 B10 H10C 107.5 . . ? B8 B11 B9 116.7(4) . . ? B8 B11 B12 109.5(4) . . ? B9 B11 B12 59.0(4) . . ? B8 B11 B5 65.1(4) . . ? B9 B11 B5 64.1(4) . . ? B12 B11 B5 110.2(4) . . ? B8 B11 B13 59.2(4) . . ? B9 B11 B13 108.2(4) . . ? B12 B11 B13 58.9(3) . . ? B5 B11 B13 110.0(4) . . ? B8 B11 H11C 117.4 . . ? B9 B11 H11C 118.5 . . ? B12 B11 H11C 122.8 . . ? B5 B11 H11C 117.9 . . ? B13 B11 H11C 123.4 . . ? C16 C11 C12 118.7(6) . . ? C16 C11 C1 120.6(5) . . ? C12 C11 C1 120.7(5) . . ? C13 C12 C11 121.2(5) . . ? C13 C12 H12 119.4 . . ? C11 C12 H12 119.4 . . ? C6 B12 B9 58.5(3) . . ? C6 B12 B13 108.0(4) . . ? B9 B12 B13 110.7(5) . . ? C6 B12 B11 104.5(4) . . ? B9 B12 B11 59.8(4) . . ? B13 B12 B11 61.2(4) . . ? C6 B12 B10 58.4(3) . . ? B9 B12 B10 106.0(4) . . ? B13 B12 B10 60.1(4) . . ? B11 B12 B10 105.4(4) . . ? C6 B12 H12C 123.8 . . ? B9 B12 H12C 121.5 . . ? B13 B12 H12C 119.5 . . ? B11 B12 H12C 123.3 . . ? B10 B12 H12C 123.6 . . ? B8 B13 B12 109.7(5) . . ? B8 B13 B7 60.8(4) . . ? B12 B13 B7 111.9(4) . . ? B8 B13 B10 107.9(4) . . ? B12 B13 B10 61.0(3) . . ? B7 B13 B10 60.8(3) . . ? B8 B13 B11 58.5(3) . . ? B12 B13 B11 59.9(4) . . ? B7 B13 B11 106.8(5) . . ? B10 B13 B11 105.1(5) . . ? B8 B13 H13C 121.5 . . ? B12 B13 H13C 119.2 . . ? B7 B13 H13C 120.1 . . ? B10 B13 H13C 122.5 . . ? B11 B13 H13C 124.4 . . ? C12 C13 C14 119.9(5) . . ? C12 C13 H13 120.1 . . ? C14 C13 H13 120.1 . . ? C15 C14 C13 119.4(5) . . ? C15 C14 H14 120.3 . . ? C13 C14 H14 120.3 . . ? C14 C15 C16 121.0(6) . . ? C14 C15 H15 119.5 . . ? C16 C15 H15 119.5 . . ? C11 C16 C15 119.8(6) . . ? C11 C16 H16 120.1 . . ? C15 C16 H16 120.1 . . ? C41 C40 C45 116.2(6) . . ? C41 C40 C47 124.7(5) . . ? C45 C40 C47 119.1(6) . . ? C41 C40 Ru4 69.8(4) . . ? C45 C40 Ru4 68.9(3) . . ? C47 C40 Ru4 131.5(5) . . ? C42 C41 C40 122.5(5) . . ? C42 C41 Ru4 72.2(3) . . ? C40 C41 Ru4 73.5(4) . . ? C42 C41 H41 118.8 . . ? C40 C41 H41 118.8 . . ? Ru4 C41 H41 127.7 . . ? C41 C42 C43 120.9(6) . . ? C41 C42 Ru4 70.9(4) . . ? C43 C42 Ru4 73.6(3) . . ? C41 C42 H42 119.6 . . ? C43 C42 H42 119.6 . . ? Ru4 C42 H42 128.1 . . ? C44 C43 C42 117.0(6) . . ? C44 C43 C46 121.9(6) . . ? C42 C43 C46 121.1(6) . . ? C44 C43 Ru4 68.3(3) . . ? C42 C43 Ru4 69.9(3) . . ? C46 C43 Ru4 131.8(4) . . ? C43 C44 C45 122.1(5) . . ? C43 C44 Ru4 75.2(3) . . ? C45 C44 Ru4 71.6(3) . . ? C43 C44 H44 119.0 . . ? C45 C44 H44 119.0 . . ? Ru4 C44 H44 126.2 . . ? C44 C45 C40 121.3(6) . . ? C44 C45 Ru4 71.1(3) . . ? C40 C45 Ru4 74.0(4) . . ? C44 C45 H45 119.4 . . ? C40 C45 H45 119.4 . . ? Ru4 C45 H45 127.7 . . ? C43 C46 H46A 109.5 . . ? C43 C46 H46B 109.5 . . ? H46A C46 H46B 109.5 . . ? C43 C46 H46C 109.5 . . ? H46A C46 H46C 109.5 . . ? H46B C46 H46C 109.5 . . ? C40 C47 C49 108.8(5) . . ? C40 C47 C48 114.0(6) . . ? C49 C47 C48 110.6(5) . . ? C40 C47 H47 107.7 . . ? C49 C47 H47 107.7 . . ? C48 C47 H47 107.7 . . ? C47 C48 H48A 109.5 . . ? C47 C48 H48B 109.5 . . ? H48A C48 H48B 109.5 . . ? C47 C48 H48C 109.5 . . ? H48A C48 H48C 109.5 . . ? H48B C48 H48C 109.5 . . ? C47 C49 H49A 109.5 . . ? C47 C49 H49B 109.5 . . ? H49A C49 H49B 109.5 . . ? C47 C49 H49C 109.5 . . ? H49A C49 H49C 109.5 . . ? H49B C49 H49C 109.5 . . ? C62 C61 C66 116.7(5) . . ? C62 C61 C6 122.5(5) . . ? C66 C61 C6 120.7(5) . . ? C61 C62 C63 121.3(6) . . ? C61 C62 H62 119.3 . . ? C63 C62 H62 119.3 . . ? C64 C63 C62 120.3(6) . . ? C64 C63 H63 119.9 . . ? C62 C63 H63 119.9 . . ? C65 C64 C63 119.5(6) . . ? C65 C64 H64 120.3 . . ? C63 C64 H64 120.3 . . ? C64 C65 C66 120.4(6) . . ? C64 C65 H65 119.8 . . ? C66 C65 H65 119.8 . . ? C65 C66 C61 121.7(6) . . ? C65 C66 H66 119.1 . . ? C61 C66 H66 119.1 . . ? _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 0.965 _refine_diff_density_min -0.756 _refine_diff_density_rms 0.080