Supplementary Material (ESI) for Chemical Communications This journal is © The Royal Society of Chemistry 2002 data_global _audit_creation_method 'maXus' _journal_coden_Cambridge 182 _publ_requested_journal 'Chemical Communications' loop_ _publ_author_name 'Sato, Masaru' 'Watanabe, Masanobu' _publ_contact_author_name 'Dr Masaru Sato' _publ_contact_author_address ; Chemical Analysis Center Saitama University Saitama City Saitama 338-8570 JAPAN ; _publ_contact_author_email 'msato@chem.saitama-u.ac.jp' _publ_section_title ; A facile structural rearrangement to unprecedented u2-n6:n6-bis (cyclopentadienylidene) ethene diruthenium complexes in the oxidation of 1,2-bis (ruthenocenyl) ethynes ; _publ_section_abstract ; We present the crystal and molecular structure of compound 8 ; _publ_section_comment ; The study of the titled structure was undertaken to establish its three dimensional structure. Geometries are tabulated below. All Diagrams and calculations were performed using maXus (Nonius, Delft & MacScience, Japan). ; _publ_section_references ; Mackay, S., Gilmore, C. J.,Edwards, C., Stewart, N. & Shankland, K. (1999). maXus Computer Program for the Solution and Refinement of Crystal Structures. Nonius, The Netherlands, MacScience, Japan & The University of Glasgow. Johnson, C. K. (1976). ORTEP-II. A Fortran Thermal-Ellipsoid Plot Program. Report ORNL-5138. Oak Ridge National Laboratory, Oak Ridge, Tennessee, USA. Beurskens, P.T., Admiraal, G., Beurskens, G., Bosman, W.P.,Garci', A,A, ia-Granda, S., Gould, R.O., Smits, J.M.M. &', Smykalla, C. (1992). The DIRDIF92 program system, Technical Report of the Crystallography Laboratory, University of Nijmegen, The Netherlands. Waasmaier, D. & Kirfel, A. (1995). Acta Cryst. A51, 416-431. North, A. C. T., Phillips, D. C. & Mathews, F. S. (1968). Acta Cryst. A24, 351-359. ; data_compound1 _database_code_CSD 181591 _chemical_compound_source 'Local laboratory' _exptl_crystal_description 'Plate' _exptl_crystal_colour 'Colourless' _cell_measurement_temperature 298 _refine_ls_hydrogen_treatment 'refxyz' # Submission details _diffrn_measurement_device 'Mac Science MXC18' _diffrn_measurement_method '\q \w scans' _computing_cell_refinement 'MXC(MAC Science)' _computing_data_collection 'MXC(MAC Science)' _computing_data_reduction 'maXus (Mackay et al., 1999)' _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _diffrn_radiation_source 'fine-focus sealed tube' loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l 5 7 1 -5 -1 -7 -4 3 6 _diffrn_standards_decay_% 8.735 _diffrn_standards_interval_time 3570 _diffrn_standards_number 3 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 17 loop_ _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_wavelength_id all _diffrn_orient_matrix_type 'X=UH' _diffrn_orient_matrix_UB_11 0.04222 _diffrn_orient_matrix_UB_12 0.01640 _diffrn_orient_matrix_UB_13 -0.06976 _diffrn_orient_matrix_UB_21 -0.04431 _diffrn_orient_matrix_UB_22 0.07822 _diffrn_orient_matrix_UB_23 0.00056 _diffrn_orient_matrix_UB_31 0.09845 _diffrn_orient_matrix_UB_32 0.02620 _diffrn_orient_matrix_UB_33 0.02696 _cell_formula_units_Z 2 _exptl_crystal_density_diffrn 1.509 _exptl_crystal_density_method 'not measured' _exptl_special_details ; ? ; _chemical_formula_weight 624.796 _diffrn_radiation_type ' MoK\a' loop_ _symmetry_equiv_pos_as_xyz '+X,+Y,+Z' '-X,-Y,-Z' _symmetry_space_group_name_H-M 'P -1 ' _symmetry_cell_setting 'Triclinic' _chemical_formula_moiety 'C32 H38 Ru2 ' _chemical_formula_sum 'C32 H38 Ru2 ' _chemical_name_systematic ; ? ; _cell_length_a 8.6340(10) _cell_length_b 11.9161(9) _cell_length_c 13.4070(10) _cell_angle_alpha 86.362(7) _cell_angle_beta 87.840(10) _cell_angle_gamma 88.724(9) _cell_volume 1375.4(3) _diffrn_reflns_number 6742 _diffrn_reflns_theta_max 27.50 _diffrn_reflns_av_R_equivalents 0.008 _computing_structure_solution 'DIRDIF (Buerskens et al., 1992)' _atom_sites_solution_primary vecmap _atom_sites_solution_secondary difmap _exptl_absorpt_correction_type 'psi' _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? 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' 'Ru' 'Ru' -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _exptl_absorpt_coefficient_mu 1.116 _reflns_number_total 5931 _reflns_number_gt 5594 _reflns_threshold_expression >2sigma(I) _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _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^)+ (0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 5931 _refine_ls_number_parameters 307 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0371 _refine_ls_R_factor_gt 0.0344 _refine_ls_wR_factor_ref 0.1674 _refine_ls_wR_factor_gt 0.1649 _refine_ls_goodness_of_fit_ref 1.599 _refine_ls_restrained_S_all 1.599 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 #=================================================== _diffrn_measured_fraction_theta_max 0.939 _diffrn_reflns_theta_full 27.50 _diffrn_measured_fraction_theta_full 0.939 _refine_diff_density_max 0.446 _refine_diff_density_min -0.843 _refine_diff_density_rms 0.078 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 Ru1 Ru 0.05925(3) -0.25035(2) 0.109716(18) 0.03578(14) Uani 1 1 d . . . Ru2 Ru 0.38759(3) -0.30732(2) -0.36354(2) 0.03768(14) Uani 1 1 d . . . C17 C 0.1319(5) -0.3566(3) -0.1876(3) 0.0468(8) Uani 1 1 d . . . C18 C 0.2147(4) -0.4006(3) -0.2703(3) 0.0425(7) Uani 1 1 d . . . C9 C 0.1381(5) -0.2730(3) 0.2615(3) 0.0459(8) Uani 1 1 d . . . C10 C 0.2099(4) -0.3576(3) 0.2016(3) 0.0453(8) Uani 1 1 d . . . C6 C 0.3004(4) -0.3023(3) 0.1226(3) 0.0428(8) Uani 1 1 d . . . C16 C 0.0589(4) -0.3210(4) -0.1187(3) 0.0460(8) Uani 1 1 d . . . C27 C 0.3661(5) -0.1321(3) -0.4169(3) 0.0468(8) Uani 1 1 d . . . C1 C -0.0317(4) -0.2808(3) -0.0373(3) 0.0410(7) Uani 1 1 d . . . C25 C 0.6041(4) -0.2215(3) -0.4023(3) 0.0471(8) Uani 1 1 d . . . C5 C -0.1146(5) -0.3480(4) 0.0387(3) 0.0514(9) Uani 1 1 d . . . C19 C 0.3604(5) -0.4616(3) -0.2668(3) 0.0488(9) Uani 1 1 d . . . C8 C 0.1859(5) -0.1644(3) 0.2180(3) 0.0456(8) Uani 1 1 d . . . C2 C -0.0560(5) -0.1647(4) -0.0164(3) 0.0498(9) Uani 1 1 d . . . C26 C 0.4888(5) -0.1832(3) -0.4724(3) 0.0494(9) Uani 1 1 d . . . C24 C 0.5493(5) -0.1945(3) -0.3038(3) 0.0470(8) Uani 1 1 d . . . C7 C 0.2868(4) -0.1839(3) 0.1326(3) 0.0421(8) Uani 1 1 d . . . C22 C 0.1686(5) -0.3943(4) -0.3717(3) 0.0485(9) Uani 1 1 d . . . C20 C 0.4028(6) -0.4915(3) -0.3654(4) 0.0613(12) Uani 1 1 d . . . C28 C 0.3060(6) -0.0904(4) -0.2304(4) 0.0624(11) Uani 1 1 d . . . C21 C 0.2844(6) -0.4511(4) -0.4304(3) 0.0555(11) Uani 1 1 d . . . C15 C 0.2004(6) -0.4822(4) 0.2245(5) 0.0673(14) Uani 1 1 d . . . C11 C 0.3973(5) -0.3579(5) 0.0451(4) 0.0653(12) Uani 1 1 d . . . C29 C 0.6354(6) -0.2148(4) -0.2084(4) 0.0638(12) Uani 1 1 d . . . C23 C 0.4027(5) -0.1379(3) -0.3138(3) 0.0467(8) Uani 1 1 d . . . C12 C 0.3728(5) -0.0953(5) 0.0712(4) 0.0618(12) Uani 1 1 d . . . C3 C -0.1586(5) -0.1617(5) 0.0710(4) 0.0658(13) Uani 1 1 d . . . C32 C 0.2252(7) -0.0725(5) -0.4594(5) 0.0724(14) Uani 1 1 d . . . C31 C 0.5052(7) -0.1863(5) -0.5827(3) 0.0709(13) Uani 1 1 d . . . C30 C 0.7595(5) -0.2710(4) -0.4257(4) 0.0663(13) Uani 1 1 d . . . C14 C 0.0381(7) -0.2935(5) 0.3544(3) 0.0753(15) Uani 1 1 d . . . C13 C 0.1452(7) -0.0523(4) 0.2568(3) 0.0644(12) Uani 1 1 d . . . C4 C -0.1917(4) -0.2735(5) 0.1053(3) 0.0609(13) Uani 1 1 d . . . H5 H -0.1255 -0.4277 0.0513 0.062 Uiso 1 1 d R . . H19 H 0.4292 -0.4758 -0.2126 0.059 Uiso 1 1 d R . . H2 H -0.0121 -0.1056 -0.0518 0.060 Uiso 1 1 d R . . H22 H 0.0869 -0.3554 -0.4071 0.058 Uiso 1 1 d R . . H20 H 0.4871 -0.5365 -0.3911 0.074 Uiso 1 1 d R . . H28A H 0.1974 -0.0835 -0.2415 0.075 Uiso 1 1 d R . . H28B H 0.3316 -0.0250 -0.2218 0.075 Uiso 1 1 d R . . H28C H 0.2976 -0.1354 -0.1667 0.075 Uiso 1 1 d R . . H21 H 0.2848 -0.4617 -0.5025 0.067 Uiso 1 1 d R . . H15A H 0.1022 -0.5025 0.2599 0.081 Uiso 1 1 d R . . H15B H 0.2777 -0.5086 0.2702 0.081 Uiso 1 1 d R . . H15C H 0.2276 -0.5175 0.1688 0.081 Uiso 1 1 d R . . H11A H 0.3746 -0.4271 0.0396 0.078 Uiso 1 1 d R . . H11B H 0.4993 -0.3508 0.0526 0.078 Uiso 1 1 d R . . H11C H 0.3870 -0.3232 -0.0209 0.078 Uiso 1 1 d R . . H29A H 0.7230 -0.2480 -0.2221 0.077 Uiso 1 1 d R . . H29B H 0.5804 -0.2544 -0.1537 0.077 Uiso 1 1 d R . . H29C H 0.6546 -0.1433 -0.1826 0.077 Uiso 1 1 d R . . H12A H 0.3960 -0.1158 0.0042 0.074 Uiso 1 1 d R . . H12B H 0.4692 -0.0898 0.0910 0.074 Uiso 1 1 d R . . H12C H 0.3177 -0.0323 0.0663 0.074 Uiso 1 1 d R . . H3 H -0.2017 -0.1006 0.1071 0.079 Uiso 1 1 d R . . H32A H 0.1890 -0.1038 -0.5128 0.087 Uiso 1 1 d R . . H32B H 0.2486 0.0063 -0.4792 0.087 Uiso 1 1 d R . . H32C H 0.1309 -0.0846 -0.4152 0.087 Uiso 1 1 d R . . H31A H 0.4297 -0.1874 -0.6063 0.085 Uiso 1 1 d R . . H31B H 0.5935 -0.2299 -0.6007 0.085 Uiso 1 1 d R . . H31C H 0.5412 -0.1176 -0.6126 0.085 Uiso 1 1 d R . . H30A H 0.7630 -0.2957 -0.4864 0.080 Uiso 1 1 d R . . H30B H 0.8065 -0.3038 -0.3705 0.080 Uiso 1 1 d R . . H30C H 0.8404 -0.2181 -0.4366 0.080 Uiso 1 1 d R . . H14A H -0.0227 -0.3565 0.3513 0.090 Uiso 1 1 d R . . H14B H -0.0518 -0.2388 0.3602 0.090 Uiso 1 1 d R . . H14C H 0.0813 -0.2919 0.4036 0.090 Uiso 1 1 d R . . H13A H 0.0538 -0.0599 0.3018 0.077 Uiso 1 1 d R . . H13B H 0.1270 0.0038 0.2061 0.077 Uiso 1 1 d R . . H13C H 0.2219 -0.0274 0.2972 0.077 Uiso 1 1 d R . . H4 H -0.2484 -0.2909 0.1627 0.073 Uiso 1 1 d 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 Ru1 0.03176(19) 0.0440(2) 0.03159(19) -0.00265(12) -0.00185(12) 0.00014(13) Ru2 0.0355(2) 0.0376(2) 0.0401(2) -0.00667(13) 0.00528(13) -0.00272(12) C17 0.0479(19) 0.051(2) 0.0418(18) -0.0068(15) 0.0031(15) -0.0102(16) C18 0.0317(16) 0.0465(18) 0.0495(19) -0.0038(15) 0.0057(14) -0.0118(14) C9 0.051(2) 0.051(2) 0.0351(16) 0.0034(14) -0.0066(14) -0.0100(16) C10 0.0398(18) 0.050(2) 0.0460(19) 0.0039(15) -0.0103(15) -0.0060(15) C6 0.0302(15) 0.0493(19) 0.0490(19) -0.0010(15) -0.0069(14) 0.0007(13) C16 0.0404(17) 0.058(2) 0.0394(17) -0.0051(15) 0.0002(14) -0.0049(16) C27 0.056(2) 0.0357(17) 0.0487(19) -0.0011(14) -0.0087(16) 0.0002(15) C1 0.0312(15) 0.056(2) 0.0360(16) -0.0068(14) -0.0030(12) -0.0007(14) C25 0.0386(18) 0.0412(18) 0.061(2) -0.0009(16) 0.0107(16) -0.0105(15) C5 0.043(2) 0.068(3) 0.043(2) -0.0015(18) -0.0008(16) -0.0125(18) C19 0.0406(17) 0.0416(19) 0.063(2) 0.0045(17) 0.0033(16) -0.0022(15) C8 0.053(2) 0.049(2) 0.0350(16) 0.0022(14) -0.0124(15) -0.0080(16) C2 0.053(2) 0.056(2) 0.0410(18) -0.0035(16) -0.0140(16) 0.0111(17) C26 0.060(2) 0.0402(18) 0.047(2) 0.0012(15) 0.0032(17) -0.0037(16) C24 0.047(2) 0.0395(18) 0.054(2) 0.0012(16) -0.0031(17) -0.0043(15) C7 0.0357(17) 0.0468(19) 0.0433(18) 0.0075(15) -0.0071(14) -0.0069(14) C22 0.046(2) 0.060(2) 0.0414(19) -0.0123(17) 0.0070(15) -0.0161(17) C20 0.058(2) 0.0372(18) 0.087(3) -0.0124(19) 0.029(2) -0.0044(17) C28 0.069(3) 0.056(2) 0.062(3) -0.016(2) 0.013(2) 0.005(2) C21 0.064(3) 0.053(2) 0.053(2) -0.0244(18) 0.0149(19) -0.021(2) C15 0.057(3) 0.048(2) 0.096(4) 0.017(2) -0.021(3) -0.011(2) C11 0.0353(19) 0.084(3) 0.078(3) -0.020(3) -0.0002(19) 0.008(2) C29 0.067(3) 0.053(2) 0.072(3) 0.008(2) -0.025(2) -0.005(2) C23 0.052(2) 0.0406(18) 0.0480(19) -0.0100(15) -0.0018(16) 0.0003(15) C12 0.049(2) 0.072(3) 0.063(3) 0.016(2) -0.0021(19) -0.015(2) C3 0.051(2) 0.085(3) 0.063(3) -0.028(2) -0.012(2) 0.026(2) C32 0.066(3) 0.064(3) 0.088(4) -0.005(3) -0.026(3) 0.009(2) C31 0.091(4) 0.074(3) 0.046(2) 0.003(2) 0.011(2) -0.004(3) C30 0.040(2) 0.065(3) 0.090(3) 0.013(2) 0.017(2) 0.0013(19) C14 0.091(4) 0.095(4) 0.039(2) 0.007(2) 0.013(2) -0.019(3) C13 0.089(3) 0.058(2) 0.048(2) -0.0118(18) -0.015(2) 0.002(2) C4 0.0271(17) 0.109(4) 0.048(2) -0.014(2) 0.0024(15) -0.002(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 Ru1 C10 2.166(4) . ? Ru1 C9 2.169(3) . ? Ru1 C6 2.169(3) . ? Ru1 C8 2.170(4) . ? Ru1 C7 2.174(4) . ? Ru1 C2 2.180(4) . ? Ru1 C4 2.193(4) . ? Ru1 C5 2.200(4) . ? Ru1 C3 2.200(4) . ? Ru1 C1 2.203(3) . ? Ru2 C24 2.168(4) . ? Ru2 C27 2.170(4) . ? Ru2 C23 2.174(4) . ? Ru2 C25 2.181(3) . ? Ru2 C26 2.184(4) . ? Ru2 C22 2.185(4) . ? Ru2 C18 2.187(3) . ? Ru2 C19 2.193(4) . ? Ru2 C20 2.198(4) . ? Ru2 C21 2.204(4) . ? C17 C16 1.194(5) . ? C17 C18 1.419(5) . ? C18 C22 1.427(6) . ? C18 C19 1.439(5) . ? C9 C10 1.444(6) . ? C9 C8 1.446(5) . ? C9 C14 1.499(5) . ? C10 C6 1.427(5) . ? C10 C15 1.500(6) . ? C6 C7 1.428(5) . ? C6 C11 1.488(6) . ? C16 C1 1.420(5) . ? C27 C26 1.421(6) . ? C27 C23 1.426(6) . ? C27 C32 1.507(6) . ? C1 C5 1.435(6) . ? C1 C2 1.439(6) . ? C25 C24 1.440(6) . ? C25 C26 1.442(6) . ? C25 C30 1.484(6) . ? C5 C4 1.435(7) . ? C19 C20 1.424(6) . ? C8 C7 1.440(6) . ? C8 C13 1.494(6) . ? C2 C3 1.443(6) . ? C26 C31 1.482(6) . ? C24 C23 1.428(6) . ? C24 C29 1.507(6) . ? C7 C12 1.490(6) . ? C22 C21 1.434(6) . ? C20 C21 1.424(8) . ? C28 C23 1.503(5) . ? C3 C4 1.412(8) . ? C5 H5 0.9599 . ? C19 H19 0.9602 . ? C2 H2 0.9052 . ? C22 H22 0.9600 . ? C20 H20 0.9599 . ? C28 H28A 0.9558 . ? C28 H28B 0.8304 . ? C28 H28C 0.9798 . ? C21 H21 0.9828 . ? C15 H15A 0.9831 . ? C15 H15B 0.9576 . ? C15 H15C 0.9009 . ? C11 H11A 0.8602 . ? C11 H11B 0.8968 . ? C11 H11C 0.9595 . ? C29 H29A 0.8641 . ? C29 H29B 0.9627 . ? C29 H29C 0.9602 . ? C12 H12A 0.9597 . ? C12 H12B 0.8880 . ? C12 H12C 0.8796 . ? C3 H3 0.9601 . ? C32 H32A 0.8979 . ? C32 H32B 0.9828 . ? C32 H32C 0.9965 . ? C31 H31A 0.7359 . ? C31 H31B 0.9464 . ? C31 H31C 0.9420 . ? C30 H30A 0.8820 . ? C30 H30B 0.9194 . ? C30 H30C 0.9528 . ? C14 H14A 0.9297 . ? C14 H14B 1.0063 . ? C14 H14C 0.7711 . ? C13 H13A 0.9776 . ? C13 H13B 0.9379 . ? C13 H13C 0.9363 . ? C4 H4 0.9120 . ? 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 C10 Ru1 C9 38.90(16) . . ? C10 Ru1 C6 38.44(14) . . ? C9 Ru1 C6 64.88(15) . . ? C10 Ru1 C8 65.01(15) . . ? C9 Ru1 C8 38.95(14) . . ? C6 Ru1 C8 64.83(16) . . ? C10 Ru1 C7 64.44(14) . . ? C9 Ru1 C7 64.84(14) . . ? C6 Ru1 C7 38.39(14) . . ? C8 Ru1 C7 38.70(16) . . ? C10 Ru1 C2 163.90(16) . . ? C9 Ru1 C2 156.32(16) . . ? C6 Ru1 C2 129.34(15) . . ? C8 Ru1 C2 123.84(15) . . ? C7 Ru1 C2 112.84(16) . . ? C10 Ru1 C4 123.26(18) . . ? C9 Ru1 C4 111.12(16) . . ? C6 Ru1 C4 156.2(2) . . ? C8 Ru1 C4 128.18(17) . . ? C7 Ru1 C4 163.8(2) . . ? C2 Ru1 C4 64.00(18) . . ? C10 Ru1 C5 111.67(17) . . ? C9 Ru1 C5 127.86(15) . . ? C6 Ru1 C5 123.91(17) . . ? C8 Ru1 C5 163.09(16) . . ? C7 Ru1 C5 156.87(17) . . ? C2 Ru1 C5 64.02(17) . . ? C4 Ru1 C5 38.13(18) . . ? C10 Ru1 C3 155.65(19) . . ? C9 Ru1 C3 123.13(17) . . ? C6 Ru1 C3 164.91(19) . . ? C8 Ru1 C3 112.26(17) . . ? C7 Ru1 C3 129.96(19) . . ? C2 Ru1 C3 38.48(17) . . ? C4 Ru1 C3 37.5(2) . . ? C5 Ru1 C3 63.30(19) . . ? C10 Ru1 C1 128.59(15) . . ? C9 Ru1 C1 163.14(15) . . ? C6 Ru1 C1 112.70(14) . . ? C8 Ru1 C1 157.09(14) . . ? C7 Ru1 C1 124.69(14) . . ? C2 Ru1 C1 38.32(15) . . ? C4 Ru1 C1 63.75(14) . . ? C5 Ru1 C1 38.04(14) . . ? C3 Ru1 C1 63.67(15) . . ? C24 Ru2 C27 64.37(15) . . ? C24 Ru2 C23 38.39(15) . . ? C27 Ru2 C23 38.31(15) . . ? C24 Ru2 C25 38.66(16) . . ? C27 Ru2 C25 63.92(16) . . ? C23 Ru2 C25 64.10(15) . . ? C24 Ru2 C26 64.88(16) . . ? C27 Ru2 C26 38.09(15) . . ? C23 Ru2 C26 64.26(15) . . ? C25 Ru2 C26 38.58(16) . . ? C24 Ru2 C22 156.10(17) . . ? C27 Ru2 C22 111.44(17) . . ? C23 Ru2 C22 123.25(16) . . ? C25 Ru2 C22 163.38(16) . . ? C26 Ru2 C22 127.74(17) . . ? C24 Ru2 C18 123.03(15) . . ? C27 Ru2 C18 125.49(15) . . ? C23 Ru2 C18 109.61(15) . . ? C25 Ru2 C18 158.01(16) . . ? C26 Ru2 C18 160.44(16) . . ? C22 Ru2 C18 38.11(15) . . ? C24 Ru2 C19 111.51(16) . . ? C27 Ru2 C19 160.01(16) . . ? C23 Ru2 C19 126.03(15) . . ? C25 Ru2 C19 126.33(16) . . ? C26 Ru2 C19 160.43(16) . . ? C22 Ru2 C19 63.69(17) . . ? C18 Ru2 C19 38.37(14) . . ? C24 Ru2 C20 128.43(19) . . ? C27 Ru2 C20 160.01(19) . . ? C23 Ru2 C20 161.27(18) . . ? C25 Ru2 C20 114.76(16) . . ? C26 Ru2 C20 127.77(16) . . ? C22 Ru2 C20 63.61(18) . . ? C18 Ru2 C20 63.87(15) . . ? C19 Ru2 C20 37.85(17) . . ? C24 Ru2 C21 163.53(18) . . ? C27 Ru2 C21 126.09(18) . . ? C23 Ru2 C21 157.69(18) . . ? C25 Ru2 C21 130.03(15) . . ? C26 Ru2 C21 114.20(16) . . ? C22 Ru2 C21 38.14(16) . . ? C18 Ru2 C21 63.79(14) . . ? C19 Ru2 C21 63.34(17) . . ? C20 Ru2 C21 37.8(2) . . ? C16 C17 C18 178.4(4) . . ? C17 C18 C22 126.6(4) . . ? C17 C18 C19 126.0(4) . . ? C22 C18 C19 107.4(3) . . ? C17 C18 Ru2 124.1(3) . . ? C22 C18 Ru2 70.9(2) . . ? C19 C18 Ru2 71.1(2) . . ? C10 C9 C8 107.5(3) . . ? C10 C9 C14 126.4(4) . . ? C8 C9 C14 126.1(4) . . ? C10 C9 Ru1 70.5(2) . . ? C8 C9 Ru1 70.58(19) . . ? C14 C9 Ru1 126.4(3) . . ? C6 C10 C9 108.3(3) . . ? C6 C10 C15 126.4(4) . . ? C9 C10 C15 125.2(4) . . ? C6 C10 Ru1 70.9(2) . . ? C9 C10 Ru1 70.6(2) . . ? C15 C10 Ru1 127.9(3) . . ? C10 C6 C7 108.3(3) . . ? C10 C6 C11 126.2(4) . . ? C7 C6 C11 125.4(4) . . ? C10 C6 Ru1 70.7(2) . . ? C7 C6 Ru1 71.0(2) . . ? C11 C6 Ru1 125.8(3) . . ? C17 C16 C1 178.2(4) . . ? C26 C27 C23 109.0(4) . . ? C26 C27 C32 126.2(4) . . ? C23 C27 C32 124.6(4) . . ? C26 C27 Ru2 71.5(2) . . ? C23 C27 Ru2 71.0(2) . . ? C32 C27 Ru2 127.4(3) . . ? C16 C1 C5 126.5(4) . . ? C16 C1 C2 125.7(4) . . ? C5 C1 C2 107.8(3) . . ? C16 C1 Ru1 124.5(2) . . ? C5 C1 Ru1 70.9(2) . . ? C2 C1 Ru1 69.98(19) . . ? C24 C25 C26 108.2(3) . . ? C24 C25 C30 124.4(4) . . ? C26 C25 C30 127.1(4) . . ? C24 C25 Ru2 70.2(2) . . ? C26 C25 Ru2 70.8(2) . . ? C30 C25 Ru2 128.7(3) . . ? C1 C5 C4 108.0(4) . . ? C1 C5 Ru1 71.1(2) . . ? C4 C5 Ru1 70.7(2) . . ? C20 C19 C18 108.2(4) . . ? C20 C19 Ru2 71.2(2) . . ? C18 C19 Ru2 70.6(2) . . ? C7 C8 C9 107.6(4) . . ? C7 C8 C13 125.7(4) . . ? C9 C8 C13 126.7(4) . . ? C7 C8 Ru1 70.8(2) . . ? C9 C8 Ru1 70.5(2) . . ? C13 C8 Ru1 126.4(3) . . ? C1 C2 C3 107.4(4) . . ? C1 C2 Ru1 71.7(2) . . ? C3 C2 Ru1 71.5(2) . . ? C27 C26 C25 107.1(3) . . ? C27 C26 C31 126.9(4) . . ? C25 C26 C31 125.6(4) . . ? C27 C26 Ru2 70.4(2) . . ? C25 C26 Ru2 70.6(2) . . ? C31 C26 Ru2 129.0(3) . . ? C23 C24 C25 107.4(4) . . ? C23 C24 C29 126.1(4) . . ? C25 C24 C29 126.4(4) . . ? C23 C24 Ru2 71.0(2) . . ? C25 C24 Ru2 71.1(2) . . ? C29 C24 Ru2 126.4(3) . . ? C6 C7 C8 108.4(3) . . ? C6 C7 C12 126.2(4) . . ? C8 C7 C12 125.2(4) . . ? C6 C7 Ru1 70.6(2) . . ? C8 C7 Ru1 70.5(2) . . ? C12 C7 Ru1 128.7(3) . . ? C18 C22 C21 108.3(4) . . ? C18 C22 Ru2 71.0(2) . . ? C21 C22 Ru2 71.6(2) . . ? C21 C20 C19 108.3(4) . . ? C21 C20 Ru2 71.4(2) . . ? C19 C20 Ru2 70.9(2) . . ? C20 C21 C22 107.8(4) . . ? C20 C21 Ru2 70.9(2) . . ? C22 C21 Ru2 70.2(2) . . ? C27 C23 C24 108.2(3) . . ? C27 C23 C28 126.1(4) . . ? C24 C23 C28 125.7(4) . . ? C27 C23 Ru2 70.7(2) . . ? C24 C23 Ru2 70.6(2) . . ? C28 C23 Ru2 125.5(3) . . ? C4 C3 C2 108.5(4) . . ? C4 C3 Ru1 71.0(2) . . ? C2 C3 Ru1 70.0(2) . . ? C3 C4 C5 108.3(4) . . ? C3 C4 Ru1 71.5(2) . . ? C5 C4 Ru1 71.2(2) . . ? C1 C5 H5 133.0 . . ? C4 C5 H5 119.1 . . ? Ru1 C5 H5 123.3 . . ? C20 C19 H19 121.3 . . ? C18 C19 H19 130.2 . . ? Ru2 C19 H19 118.8 . . ? C1 C2 H2 125.1 . . ? C3 C2 H2 127.5 . . ? Ru1 C2 H2 121.3 . . ? C18 C22 H22 134.3 . . ? C21 C22 H22 117.0 . . ? Ru2 C22 H22 117.5 . . ? C21 C20 H20 119.5 . . ? C19 C20 H20 132.0 . . ? Ru2 C20 H20 127.7 . . ? C23 C28 H28A 115.3 . . ? C23 C28 H28B 110.6 . . ? H28A C28 H28B 103.7 . . ? C23 C28 H28C 117.6 . . ? H28A C28 H28C 96.9 . . ? H28B C28 H28C 111.2 . . ? C20 C21 H21 124.6 . . ? C22 C21 H21 127.5 . . ? Ru2 C21 H21 124.5 . . ? C10 C15 H15A 111.6 . . ? C10 C15 H15B 111.2 . . ? H15A C15 H15B 103.7 . . ? C10 C15 H15C 108.9 . . ? H15A C15 H15C 118.2 . . ? H15B C15 H15C 102.8 . . ? C6 C11 H11A 113.4 . . ? C6 C11 H11B 113.2 . . ? H11A C11 H11B 110.8 . . ? C6 C11 H11C 113.4 . . ? H11A C11 H11C 104.6 . . ? H11B C11 H11C 100.4 . . ? C24 C29 H29A 108.5 . . ? C24 C29 H29B 116.2 . . ? H29A C29 H29B 111.2 . . ? C24 C29 H29C 108.3 . . ? H29A C29 H29C 109.1 . . ? H29B C29 H29C 103.1 . . ? C7 C12 H12A 112.7 . . ? C7 C12 H12B 111.5 . . ? H12A C12 H12B 98.5 . . ? C7 C12 H12C 110.8 . . ? H12A C12 H12C 106.5 . . ? H12B C12 H12C 116.3 . . ? C4 C3 H3 119.4 . . ? C2 C3 H3 132.1 . . ? Ru1 C3 H3 123.3 . . ? C27 C32 H32A 114.0 . . ? C27 C32 H32B 110.3 . . ? H32A C32 H32B 107.8 . . ? C27 C32 H32C 112.0 . . ? H32A C32 H32C 96.5 . . ? H32B C32 H32C 115.7 . . ? C26 C31 H31A 112.3 . . ? C26 C31 H31B 110.3 . . ? H31A C31 H31B 124.9 . . ? C26 C31 H31C 111.6 . . ? H31A C31 H31C 99.0 . . ? H31B C31 H31C 96.1 . . ? C25 C30 H30A 110.4 . . ? C25 C30 H30B 113.3 . . ? H30A C30 H30B 126.6 . . ? C25 C30 H30C 115.0 . . ? H30A C30 H30C 96.9 . . ? H30B C30 H30C 91.3 . . ? C9 C14 H14A 112.0 . . ? C9 C14 H14B 113.9 . . ? H14A C14 H14B 95.2 . . ? C9 C14 H14C 114.5 . . ? H14A C14 H14C 113.7 . . ? H14B C14 H14C 105.8 . . ? C8 C13 H13A 108.9 . . ? C8 C13 H13B 113.4 . . ? H13A C13 H13B 109.9 . . ? C8 C13 H13C 112.1 . . ? H13A C13 H13C 104.0 . . ? H13B C13 H13C 108.2 . . ? C3 C4 H4 122.9 . . ? C5 C4 H4 128.7 . . ? Ru1 C4 H4 120.4 . . ? loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag Ru2 H20 3.9844(3) 1_555 2_644 ? Ru2 H15B 3.7912(3) 1_555 2_645 ? C17 C5 3.938(6) 1_555 2_545 ? C17 C15 3.555(7) 1_555 2_545 ? C17 H5 3.058(4) 1_555 2_545 ? C17 H30B 3.814(4) 1_555 1_455 ? C17 H29A 3.768(4) 1_555 1_455 ? C17 H15A 2.889(4) 1_555 2_545 ? C17 H15C 3.471(4) 1_555 2_545 ? C18 C15 3.888(6) 1_555 2_545 ? C18 H4 3.871(4) 1_555 2_545 ? C18 H5 3.541(4) 1_555 2_545 ? C18 H30B 3.942(4) 1_555 1_455 ? C18 H15A 2.989(3) 1_555 2_545 ? C18 H14A 3.613(4) 1_555 2_545 ? C9 H21 3.993(4) 1_555 1_556 ? C9 H32A 3.785(4) 1_555 1_556 ? C9 H31A 3.347(4) 1_555 1_556 ? C10 H20 3.852(4) 1_555 2_645 ? C10 H19 3.659(3) 1_555 2_645 ? C10 H31A 3.943(4) 1_555 1_556 ? C6 H19 3.664(4) 1_555 2_645 ? C6 H4 3.959(3) 1_555 1_655 ? C16 C15 3.664(7) 1_555 2_545 ? C16 H5 3.120(5) 1_555 2_545 ? C16 H29A 3.336(4) 1_555 1_455 ? C16 H15A 3.283(4) 1_555 2_545 ? C16 H15C 3.283(4) 1_555 2_545 ? C27 C31 3.976(7) 1_555 2_654 ? C27 H32B 3.855(4) 1_555 2_654 ? C27 H31C 3.151(4) 1_555 2_654 ? C1 C29 3.783(6) 1_555 1_455 ? C1 H5 3.715(4) 1_555 2_545 ? C1 H29A 3.319(4) 1_555 1_455 ? C1 H29B 3.747(4) 1_555 1_455 ? C1 H29C 3.690(4) 1_555 1_455 ? C1 H15C 3.563(4) 1_555 2_545 ? C1 H13B 3.971(4) 1_555 2_555 ? C25 H32B 3.192(4) 1_555 2_654 ? C25 H15B 3.713(4) 1_555 2_645 ? C25 H13C 3.732(4) 1_555 2_655 ? C5 H5 3.588(5) 1_555 2_545 ? C5 H29A 3.922(4) 1_555 1_455 ? C5 H29B 3.854(4) 1_555 1_455 ? C5 H11A 3.759(5) 1_555 2_545 ? C5 H11B 3.333(4) 1_555 1_455 ? C5 H15C 3.479(4) 1_555 2_545 ? C19 C15 3.892(7) 1_555 2_645 ? C19 C4 3.984(6) 1_555 2_545 ? C19 H4 3.328(4) 1_555 2_545 ? C19 H5 3.659(4) 1_555 2_545 ? C19 H11B 3.747(4) 1_555 2_645 ? C19 H15B 3.136(4) 1_555 2_645 ? C19 H15C 3.836(4) 1_555 2_645 ? C19 H14A 3.915(4) 1_555 2_545 ? C8 C31 3.904(7) 1_555 1_556 ? C8 H29C 3.940(4) 1_555 2_655 ? C8 H32A 3.727(4) 1_555 1_556 ? C8 H31A 3.213(4) 1_555 1_556 ? C8 H31C 3.955(4) 1_555 1_556 ? C2 C29 3.856(7) 1_555 1_455 ? C2 H2 3.471(5) 1_555 2_555 ? C2 H29A 3.615(4) 1_555 1_455 ? C2 H29B 3.902(4) 1_555 1_455 ? C2 H29C 3.405(4) 1_555 1_455 ? C2 H13B 3.157(4) 1_555 2_555 ? C2 H12C 3.277(5) 1_555 2_555 ? C26 H20 3.907(4) 1_555 2_644 ? C26 H32B 3.151(4) 1_555 2_654 ? C26 H31C 3.831(4) 1_555 2_654 ? C24 H32B 3.937(4) 1_555 2_654 ? C24 H31C 3.888(4) 1_555 2_654 ? C24 H15B 3.816(4) 1_555 2_645 ? C24 H13B 3.953(4) 1_555 2_655 ? C24 H13C 3.344(4) 1_555 2_655 ? C7 H31A 3.752(4) 1_555 1_556 ? C22 C15 3.947(7) 1_555 2_545 ? C22 C30 3.872(6) 1_555 1_455 ? C22 C14 3.986(6) 1_555 1_554 ? C22 H30B 3.284(4) 1_555 1_455 ? C22 H30C 3.589(4) 1_555 1_455 ? C22 H15A 2.976(4) 1_555 2_545 ? C22 H14A 3.244(5) 1_555 2_545 ? C22 H14C 3.286(4) 1_555 1_554 ? C20 C20 3.936(8) 1_555 2_644 ? C20 C21 3.853(7) 1_555 2_644 ? C20 C15 3.971(8) 1_555 2_645 ? C20 H21 3.227(5) 1_555 2_644 ? C20 H20 3.363(5) 1_555 2_644 ? C20 H4 3.856(5) 1_555 2_545 ? C20 H30A 3.666(5) 1_555 2_644 ? C20 H31B 3.378(4) 1_555 2_644 ? C20 H15B 3.083(5) 1_555 2_645 ? C20 H14A 3.776(5) 1_555 2_545 ? C28 C3 3.956(8) 1_555 2_555 ? C28 H3 2.999(5) 1_555 2_555 ? C28 H31C 3.404(5) 1_555 2_654 ? C28 H13A 3.679(5) 1_555 2_555 ? C28 H13B 3.863(5) 1_555 2_555 ? C28 H12B 3.582(5) 1_555 2_655 ? C21 C30 3.968(7) 1_555 2_644 ? C21 C14 3.996(7) 1_555 1_554 ? C21 H21 3.926(5) 1_555 2_644 ? C21 H20 3.052(5) 1_555 2_644 ? C21 H30A 3.320(5) 1_555 2_644 ? C21 H31B 3.922(5) 1_555 2_644 ? C21 H14A 3.351(5) 1_555 2_545 ? C21 H14C 3.352(5) 1_555 1_554 ? C15 C29 3.865(7) 1_555 2_645 ? C15 C30 3.882(8) 1_555 2_645 ? C15 H22 3.879(6) 1_555 2_545 ? C15 H21 3.783(7) 1_555 1_556 ? C15 H20 3.587(6) 1_555 2_645 ? C15 H19 3.226(5) 1_555 2_645 ? C15 H5 3.995(6) 1_555 2_545 ? C15 H30B 3.115(6) 1_555 2_645 ? C15 H29A 3.270(5) 1_555 2_645 ? C15 H29B 3.784(5) 1_555 2_645 ? C11 C4 3.839(6) 1_555 1_655 ? C11 H19 3.282(5) 1_555 2_645 ? C11 H4 3.621(5) 1_555 1_655 ? C11 H5 3.824(5) 1_555 2_545 ? C11 H11A 3.422(5) 1_555 2_645 ? C11 H11B 3.862(6) 1_555 2_645 ? C29 C13 3.749(7) 1_555 2_655 ? C29 H15B 3.507(5) 1_555 2_645 ? C29 H15C 3.394(5) 1_555 2_645 ? C29 H13B 3.283(5) 1_555 2_655 ? C29 H13C 3.298(5) 1_555 2_655 ? C29 H12C 3.646(5) 1_555 2_655 ? C23 H31C 3.182(4) 1_555 2_654 ? C23 H13C 3.851(4) 1_555 2_655 ? C12 C12 3.604(7) 1_555 2_655 ? C12 C3 3.963(8) 1_555 2_555 ? C12 H2 3.891(5) 1_555 2_555 ? C12 H3 3.722(4) 1_555 1_655 ? C12 H3 3.571(5) 1_555 2_555 ? C12 H29C 3.293(6) 1_555 2_655 ? C12 H28B 3.683(5) 1_555 2_655 ? C12 H12A 3.329(5) 1_555 2_655 ? C12 H12B 3.280(5) 1_555 2_655 ? C12 H12C 3.508(5) 1_555 2_655 ? C3 H2 3.531(6) 1_555 2_555 ? C3 H29C 3.809(5) 1_555 1_455 ? C3 H28A 3.824(6) 1_555 2_555 ? C3 H28B 3.386(5) 1_555 2_555 ? C3 H28C 3.987(6) 1_555 2_555 ? C3 H11B 3.779(5) 1_555 1_455 ? C3 H12A 3.999(4) 1_555 1_455 ? C3 H12A 3.948(6) 1_555 2_555 ? C3 H12B 3.313(4) 1_555 1_455 ? C3 H12C 3.182(5) 1_555 2_555 ? C32 C31 3.985(8) 1_555 2_654 ? C32 C13 3.884(8) 1_555 1_554 ? C32 H30C 3.775(6) 1_555 1_455 ? C32 H30C 3.690(6) 1_555 2_654 ? C32 H32C 3.940(6) 1_555 2_554 ? C32 H31C 3.280(6) 1_555 2_654 ? C32 H14C 3.561(6) 1_555 1_554 ? C32 H13A 3.571(7) 1_555 1_554 ? C32 H13A 3.553(6) 1_555 2_555 ? C32 H13C 3.274(7) 1_555 1_554 ? C31 H20 3.343(6) 1_555 2_644 ? C31 H28B 3.774(5) 1_555 2_654 ? C31 H32B 3.220(6) 1_555 2_654 ? C31 H14B 3.917(6) 1_555 1_654 ? C31 H14C 3.911(6) 1_555 1_554 ? C31 H13C 3.444(6) 1_555 1_554 ? C30 C14 3.753(7) 1_555 1_654 ? C30 H22 2.993(4) 1_555 1_655 ? C30 H21 3.418(5) 1_555 2_644 ? C30 H32B 3.326(5) 1_555 2_654 ? C30 H32C 3.954(4) 1_555 1_655 ? C30 H15A 3.599(5) 1_555 2_645 ? C30 H15B 3.262(5) 1_555 2_645 ? C30 H14A 3.658(5) 1_555 1_654 ? C30 H14B 3.252(5) 1_555 1_654 ? C30 H14C 3.547(5) 1_555 1_654 ? C14 H22 3.276(4) 1_555 1_556 ? C14 H21 3.444(5) 1_555 1_556 ? C14 H30A 3.132(5) 1_555 1_456 ? C14 H30C 3.385(5) 1_555 1_456 ? C14 H32A 3.285(5) 1_555 1_556 ? C14 H31A 3.703(6) 1_555 1_556 ? C14 H31B 3.927(6) 1_555 1_456 ? C13 H2 3.450(4) 1_555 2_555 ? C13 H29A 3.775(5) 1_555 2_655 ? C13 H29C 3.027(5) 1_555 2_655 ? C13 H28A 3.347(6) 1_555 2_555 ? C13 H32A 3.146(4) 1_555 1_556 ? C13 H32B 3.793(4) 1_555 1_556 ? C13 H32C 3.569(5) 1_555 2_555 ? C13 H31A 3.433(5) 1_555 1_556 ? C13 H31C 3.940(6) 1_555 1_556 ? C4 H19 3.835(5) 1_555 2_545 ? C4 H11B 2.967(4) 1_555 1_455 ? C4 H12B 3.620(4) 1_555 1_455 ? H22 H30A 3.0816 1_555 1_455 ? H22 H30B 2.5215 1_555 1_455 ? H22 H30C 2.6804 1_555 1_455 ? H22 H15A 2.9808 1_555 2_545 ? H22 H15B 3.9135 1_555 2_545 ? H22 H14A 3.4090 1_555 1_554 ? H22 H14A 3.5191 1_555 2_545 ? H22 H14B 3.5710 1_555 1_554 ? H22 H14C 2.6037 1_555 1_554 ? H21 H21 3.8089 1_555 2_644 ? H21 H20 2.3883 1_555 2_644 ? H21 H30A 2.9421 1_555 2_644 ? H21 H30B 3.4818 1_555 2_644 ? H21 H31B 3.9761 1_555 2_644 ? H21 H15A 3.6707 1_555 1_554 ? H21 H15B 3.1355 1_555 1_554 ? H21 H14A 3.5205 1_555 1_554 ? H21 H14A 3.6378 1_555 2_545 ? H21 H14C 2.9071 1_555 1_554 ? H20 H20 2.9949 1_555 2_644 ? H20 H30A 3.4973 1_555 2_644 ? H20 H31A 3.3536 1_555 2_644 ? H20 H31B 2.8938 1_555 2_644 ? H20 H15B 2.7294 1_555 2_645 ? H19 H4 3.2382 1_555 2_545 ? H19 H5 3.5020 1_555 2_545 ? H19 H11A 3.0743 1_555 2_645 ? H19 H11B 2.9550 1_555 2_645 ? H19 H15B 2.6242 1_555 2_645 ? H19 H15C 3.0406 1_555 2_645 ? H2 H2 2.9655 1_555 2_555 ? H2 H3 3.1411 1_555 2_555 ? H2 H29A 3.7928 1_555 1_455 ? H2 H29C 3.4779 1_555 1_455 ? H2 H13A 3.8053 1_555 2_555 ? H2 H13B 2.5537 1_555 2_555 ? H2 H12C 3.0827 1_555 2_555 ? H3 H28A 2.9280 1_555 2_555 ? H3 H28B 2.4394 1_555 2_555 ? H3 H28C 3.0606 1_555 2_555 ? H3 H12A 3.7976 1_555 1_455 ? H3 H12A 3.3469 1_555 2_555 ? H3 H12B 2.8577 1_555 1_455 ? H3 H12C 2.9244 1_555 2_555 ? H4 H28B 3.9409 1_555 2_555 ? H4 H31B 3.5169 1_555 1_456 ? H4 H11B 2.8071 1_555 1_455 ? H4 H12B 3.4985 1_555 1_455 ? H5 H5 3.0773 1_555 2_545 ? H5 H11A 3.1213 1_555 2_545 ? H5 H11B 3.3467 1_555 1_455 ? H5 H11C 3.8214 1_555 2_545 ? H5 H15C 3.2220 1_555 2_545 ? H30A H32B 3.4498 1_555 2_654 ? H30A H15A 3.9467 1_555 2_645 ? H30A H15B 3.6147 1_555 2_645 ? H30A H14A 2.9177 1_555 1_654 ? H30A H14B 2.6207 1_555 1_654 ? H30A H14C 3.0692 1_555 1_654 ? H30B H32B 3.9930 1_555 2_654 ? H30B H32C 3.8770 1_555 1_655 ? H30B H15A 2.7783 1_555 2_645 ? H30B H15B 2.6360 1_555 2_645 ? H30B H15C 3.3419 1_555 2_645 ? H30B H14B 3.8057 1_555 1_654 ? H30B H14C 3.7733 1_555 1_654 ? H30C H32A 3.4247 1_555 1_655 ? H30C H32A 3.8569 1_555 2_654 ? H30C H32B 2.8016 1_555 2_654 ? H30C H32C 3.0321 1_555 1_655 ? H30C H15A 3.9949 1_555 2_645 ? H30C H15B 3.9596 1_555 2_645 ? H30C H14A 3.5285 1_555 1_654 ? H30C H14B 2.8687 1_555 1_654 ? H30C H14C 3.0836 1_555 1_654 ? H30C H13C 3.5899 1_555 2_655 ? H29A H15A 3.3629 1_555 2_645 ? H29A H15B 3.0110 1_555 2_645 ? H29A H15C 2.8667 1_555 2_645 ? H29A H13B 3.2339 1_555 2_655 ? H29A H13C 3.4091 1_555 2_655 ? H29B H15B 3.4902 1_555 2_645 ? H29B H15C 3.1658 1_555 2_645 ? H29B H13B 3.9662 1_555 2_655 ? H29B H12C 3.8126 1_555 2_655 ? H29C H13A 3.7723 1_555 2_655 ? H29C H13B 2.5387 1_555 2_655 ? H29C H13C 2.6852 1_555 2_655 ? H29C H12B 3.2502 1_555 2_655 ? H29C H12C 2.7078 1_555 2_655 ? H28A H31C 3.7380 1_555 2_654 ? H28A H13A 2.8407 1_555 2_555 ? H28A H13B 2.9684 1_555 2_555 ? H28A H13C 3.9086 1_555 2_555 ? H28B H31A 3.8862 1_555 2_654 ? H28B H31B 3.7903 1_555 2_654 ? H28B H31C 2.9062 1_555 2_654 ? H28B H13A 3.6371 1_555 2_555 ? H28B H13B 3.9602 1_555 2_555 ? H28B H12B 2.9223 1_555 2_655 ? H28B H12C 3.8383 1_555 2_655 ? H28C H13B 3.9955 1_555 2_555 ? H28C H12B 3.6088 1_555 2_655 ? H32A H32B 3.9312 1_555 2_554 ? H32A H32C 3.6402 1_555 2_554 ? H32A H14B 3.2512 1_555 1_554 ? H32A H14C 2.7633 1_555 1_554 ? H32A H13A 2.7999 1_555 1_554 ? H32A H13B 3.9546 1_555 1_554 ? H32A H13C 2.6568 1_555 1_554 ? H32B H32C 3.6957 1_555 2_554 ? H32B H31A 3.8091 1_555 2_654 ? H32B H31B 3.2776 1_555 2_654 ? H32B H31C 2.6557 1_555 2_654 ? H32B H14B 3.6405 1_555 2_555 ? H32B H13A 3.5769 1_555 1_554 ? H32B H13A 3.5399 1_555 2_555 ? H32B H13C 3.0670 1_555 1_554 ? H32C H32C 3.7352 1_555 2_554 ? H32C H31C 3.8020 1_555 2_654 ? H32C H14C 3.6165 1_555 1_554 ? H32C H13A 3.8687 1_555 1_554 ? H32C H13A 2.8007 1_555 2_555 ? H32C H13B 3.6765 1_555 2_555 ? H32C H13C 3.9257 1_555 1_554 ? H32C H13C 3.6447 1_555 2_555 ? H31A H14C 3.2761 1_555 1_554 ? H31A H13A 3.7691 1_555 1_554 ? H31A H13C 2.8704 1_555 1_554 ? H31B H14A 3.6610 1_555 1_654 ? H31B H14B 3.0880 1_555 1_654 ? H31C H14B 3.7827 1_555 1_654 ? H31C H13C 3.1896 1_555 1_554 ? H11A H11A 2.9544 1_555 2_645 ? H11A H11B 3.1473 1_555 2_645 ? H11A H11C 3.5970 1_555 2_645 ? H11B H11B 3.9074 1_555 2_645 ? H12A H12A 3.3191 1_555 2_655 ? H12A H12B 2.9330 1_555 2_655 ? H12A H12C 3.1497 1_555 2_655 ? H12B H12B 3.1796 1_555 2_655 ? H12B H12C 3.0637 1_555 2_655 ? H12C H12C 3.6291 1_555 2_655 ? Ru2 H20 3.9844(3) 1_555 2_644 ? Ru2 H15B 3.7912(3) 1_555 2_645 ? C17 C5 3.938(6) 1_555 2_545 ? C17 C15 3.555(7) 1_555 2_545 ? C17 H5 3.058(4) 1_555 2_545 ? C17 H30B 3.814(4) 1_555 1_455 ? C17 H29A 3.768(4) 1_555 1_455 ? C17 H15A 2.889(4) 1_555 2_545 ? C17 H15C 3.471(4) 1_555 2_545 ? C18 C15 3.888(6) 1_555 2_545 ? C18 H4 3.871(4) 1_555 2_545 ? C18 H5 3.541(4) 1_555 2_545 ? C18 H30B 3.942(4) 1_555 1_455 ? C18 H15A 2.989(3) 1_555 2_545 ? C18 H14A 3.613(4) 1_555 2_545 ? C9 H21 3.993(4) 1_555 1_556 ? C9 H32A 3.785(4) 1_555 1_556 ? C9 H31A 3.347(4) 1_555 1_556 ? C10 H20 3.852(4) 1_555 2_645 ? C10 H19 3.659(3) 1_555 2_645 ? C10 H31A 3.943(4) 1_555 1_556 ? C6 H19 3.664(4) 1_555 2_645 ? C6 H4 3.959(3) 1_555 1_655 ? C16 C15 3.664(7) 1_555 2_545 ? C16 H5 3.120(5) 1_555 2_545 ? C16 H29A 3.336(4) 1_555 1_455 ? C16 H15A 3.283(4) 1_555 2_545 ? C16 H15C 3.283(4) 1_555 2_545 ? C27 C31 3.976(7) 1_555 2_654 ? C27 H32B 3.855(4) 1_555 2_654 ? C27 H31C 3.151(4) 1_555 2_654 ? C1 C29 3.783(6) 1_555 1_455 ? C1 H5 3.715(4) 1_555 2_545 ? C1 H29A 3.319(4) 1_555 1_455 ? C1 H29B 3.747(4) 1_555 1_455 ? C1 H29C 3.690(4) 1_555 1_455 ? C1 H15C 3.563(4) 1_555 2_545 ? C1 H13B 3.971(4) 1_555 2_555 ? C25 H32B 3.192(4) 1_555 2_654 ? C25 H15B 3.713(4) 1_555 2_645 ? C25 H13C 3.732(4) 1_555 2_655 ? C5 H5 3.588(5) 1_555 2_545 ? C5 H29A 3.922(4) 1_555 1_455 ? C5 H29B 3.854(4) 1_555 1_455 ? C5 H11A 3.759(5) 1_555 2_545 ? C5 H11B 3.333(4) 1_555 1_455 ? C5 H15C 3.479(4) 1_555 2_545 ? C19 C15 3.892(7) 1_555 2_645 ? C19 C4 3.984(6) 1_555 2_545 ? C19 H4 3.328(4) 1_555 2_545 ? C19 H5 3.659(4) 1_555 2_545 ? C19 H11B 3.747(4) 1_555 2_645 ? C19 H15B 3.136(4) 1_555 2_645 ? C19 H15C 3.836(4) 1_555 2_645 ? C19 H14A 3.915(4) 1_555 2_545 ? C8 C31 3.904(7) 1_555 1_556 ? C8 H29C 3.940(4) 1_555 2_655 ? C8 H32A 3.727(4) 1_555 1_556 ? C8 H31A 3.213(4) 1_555 1_556 ? C8 H31C 3.955(4) 1_555 1_556 ? C2 C29 3.856(7) 1_555 1_455 ? C2 H2 3.471(5) 1_555 2_555 ? C2 H29A 3.615(4) 1_555 1_455 ? C2 H29B 3.902(4) 1_555 1_455 ? C2 H29C 3.405(4) 1_555 1_455 ? C2 H13B 3.157(4) 1_555 2_555 ? C2 H12C 3.277(5) 1_555 2_555 ? C26 H20 3.907(4) 1_555 2_644 ? C26 H32B 3.151(4) 1_555 2_654 ? C26 H31C 3.831(4) 1_555 2_654 ? C24 H32B 3.937(4) 1_555 2_654 ? C24 H31C 3.888(4) 1_555 2_654 ? C24 H15B 3.816(4) 1_555 2_645 ? C24 H13B 3.953(4) 1_555 2_655 ? C24 H13C 3.344(4) 1_555 2_655 ? C7 H31A 3.752(4) 1_555 1_556 ? C22 C15 3.947(7) 1_555 2_545 ? C22 C30 3.872(6) 1_555 1_455 ? C22 C14 3.986(6) 1_555 1_554 ? C22 H30B 3.284(4) 1_555 1_455 ? C22 H30C 3.589(4) 1_555 1_455 ? C22 H15A 2.976(4) 1_555 2_545 ? C22 H14A 3.244(5) 1_555 2_545 ? C22 H14C 3.286(4) 1_555 1_554 ? C20 C20 3.936(8) 1_555 2_644 ? C20 C21 3.853(7) 1_555 2_644 ? C20 C15 3.971(8) 1_555 2_645 ? C20 H21 3.227(5) 1_555 2_644 ? C20 H20 3.363(5) 1_555 2_644 ? C20 H4 3.856(5) 1_555 2_545 ? C20 H30A 3.666(5) 1_555 2_644 ? C20 H31B 3.378(4) 1_555 2_644 ? C20 H15B 3.083(5) 1_555 2_645 ? C20 H14A 3.776(5) 1_555 2_545 ? C28 C3 3.956(8) 1_555 2_555 ? C28 H3 2.999(5) 1_555 2_555 ? C28 H31C 3.404(5) 1_555 2_654 ? C28 H13A 3.679(5) 1_555 2_555 ? C28 H13B 3.863(5) 1_555 2_555 ? C28 H12B 3.582(5) 1_555 2_655 ? C21 C30 3.968(7) 1_555 2_644 ? C21 C14 3.996(7) 1_555 1_554 ? C21 H21 3.926(5) 1_555 2_644 ? C21 H20 3.052(5) 1_555 2_644 ? C21 H30A 3.320(5) 1_555 2_644 ? C21 H31B 3.922(5) 1_555 2_644 ? C21 H14A 3.351(5) 1_555 2_545 ? C21 H14C 3.352(5) 1_555 1_554 ? C15 C29 3.865(7) 1_555 2_645 ? C15 C30 3.882(8) 1_555 2_645 ? C15 H22 3.879(6) 1_555 2_545 ? C15 H21 3.783(7) 1_555 1_556 ? C15 H20 3.587(6) 1_555 2_645 ? C15 H19 3.226(5) 1_555 2_645 ? C15 H5 3.995(6) 1_555 2_545 ? C15 H30B 3.115(6) 1_555 2_645 ? C15 H29A 3.270(5) 1_555 2_645 ? C15 H29B 3.784(5) 1_555 2_645 ? C11 C4 3.839(6) 1_555 1_655 ? C11 H19 3.282(5) 1_555 2_645 ? C11 H4 3.621(5) 1_555 1_655 ? C11 H5 3.824(5) 1_555 2_545 ? C11 H11A 3.422(5) 1_555 2_645 ? C11 H11B 3.862(6) 1_555 2_645 ? C29 C13 3.749(7) 1_555 2_655 ? C29 H15B 3.507(5) 1_555 2_645 ? C29 H15C 3.394(5) 1_555 2_645 ? C29 H13B 3.283(5) 1_555 2_655 ? C29 H13C 3.298(5) 1_555 2_655 ? C29 H12C 3.646(5) 1_555 2_655 ? C23 H31C 3.182(4) 1_555 2_654 ? C23 H13C 3.851(4) 1_555 2_655 ? C12 C12 3.604(7) 1_555 2_655 ? C12 C3 3.963(8) 1_555 2_555 ? C12 H2 3.891(5) 1_555 2_555 ? C12 H3 3.722(4) 1_555 1_655 ? C12 H3 3.571(5) 1_555 2_555 ? C12 H29C 3.293(6) 1_555 2_655 ? C12 H28B 3.683(5) 1_555 2_655 ? C12 H12A 3.329(5) 1_555 2_655 ? C12 H12B 3.280(5) 1_555 2_655 ? C12 H12C 3.508(5) 1_555 2_655 ? C3 H2 3.531(6) 1_555 2_555 ? C3 H29C 3.809(5) 1_555 1_455 ? C3 H28A 3.824(6) 1_555 2_555 ? C3 H28B 3.386(5) 1_555 2_555 ? C3 H28C 3.987(6) 1_555 2_555 ? C3 H11B 3.779(5) 1_555 1_455 ? C3 H12A 3.999(4) 1_555 1_455 ? C3 H12A 3.948(6) 1_555 2_555 ? C3 H12B 3.313(4) 1_555 1_455 ? C3 H12C 3.182(5) 1_555 2_555 ? C32 C31 3.985(8) 1_555 2_654 ? C32 C13 3.884(8) 1_555 1_554 ? C32 H30C 3.775(6) 1_555 1_455 ? C32 H30C 3.690(6) 1_555 2_654 ? C32 H32C 3.940(6) 1_555 2_554 ? C32 H31C 3.280(6) 1_555 2_654 ? C32 H14C 3.561(6) 1_555 1_554 ? C32 H13A 3.571(7) 1_555 1_554 ? C32 H13A 3.553(6) 1_555 2_555 ? C32 H13C 3.274(7) 1_555 1_554 ? C31 H20 3.343(6) 1_555 2_644 ? C31 H28B 3.774(5) 1_555 2_654 ? C31 H32B 3.220(6) 1_555 2_654 ? C31 H14B 3.917(6) 1_555 1_654 ? C31 H14C 3.911(6) 1_555 1_554 ? C31 H13C 3.444(6) 1_555 1_554 ? C30 C14 3.753(7) 1_555 1_654 ? C30 H22 2.993(4) 1_555 1_655 ? C30 H21 3.418(5) 1_555 2_644 ? C30 H32B 3.326(5) 1_555 2_654 ? C30 H32C 3.954(4) 1_555 1_655 ? C30 H15A 3.599(5) 1_555 2_645 ? C30 H15B 3.262(5) 1_555 2_645 ? C30 H14A 3.658(5) 1_555 1_654 ? C30 H14B 3.252(5) 1_555 1_654 ? C30 H14C 3.547(5) 1_555 1_654 ? C14 H22 3.276(4) 1_555 1_556 ? C14 H21 3.444(5) 1_555 1_556 ? C14 H30A 3.132(5) 1_555 1_456 ? C14 H30C 3.385(5) 1_555 1_456 ? C14 H32A 3.285(5) 1_555 1_556 ? C14 H31A 3.703(6) 1_555 1_556 ? C14 H31B 3.927(6) 1_555 1_456 ? C13 H2 3.450(4) 1_555 2_555 ? C13 H29A 3.775(5) 1_555 2_655 ? C13 H29C 3.027(5) 1_555 2_655 ? C13 H28A 3.347(6) 1_555 2_555 ? C13 H32A 3.146(4) 1_555 1_556 ? C13 H32B 3.793(4) 1_555 1_556 ? C13 H32C 3.569(5) 1_555 2_555 ? C13 H31A 3.433(5) 1_555 1_556 ? C13 H31C 3.940(6) 1_555 1_556 ? C4 H19 3.835(5) 1_555 2_545 ? C4 H11B 2.967(4) 1_555 1_455 ? C4 H12B 3.620(4) 1_555 1_455 ? H22 H30A 3.0816 1_555 1_455 ? H22 H30B 2.5215 1_555 1_455 ? H22 H30C 2.6804 1_555 1_455 ? H22 H15A 2.9808 1_555 2_545 ? H22 H15B 3.9135 1_555 2_545 ? H22 H14A 3.4090 1_555 1_554 ? H22 H14A 3.5191 1_555 2_545 ? H22 H14B 3.5710 1_555 1_554 ? H22 H14C 2.6037 1_555 1_554 ? H21 H21 3.8089 1_555 2_644 ? H21 H20 2.3883 1_555 2_644 ? H21 H30A 2.9421 1_555 2_644 ? H21 H30B 3.4818 1_555 2_644 ? H21 H31B 3.9761 1_555 2_644 ? H21 H15A 3.6707 1_555 1_554 ? H21 H15B 3.1355 1_555 1_554 ? H21 H14A 3.5205 1_555 1_554 ? H21 H14A 3.6378 1_555 2_545 ? H21 H14C 2.9071 1_555 1_554 ? H20 H20 2.9949 1_555 2_644 ? H20 H30A 3.4973 1_555 2_644 ? H20 H31A 3.3536 1_555 2_644 ? H20 H31B 2.8938 1_555 2_644 ? H20 H15B 2.7294 1_555 2_645 ? H19 H4 3.2382 1_555 2_545 ? H19 H5 3.5020 1_555 2_545 ? H19 H11A 3.0743 1_555 2_645 ? H19 H11B 2.9550 1_555 2_645 ? H19 H15B 2.6242 1_555 2_645 ? H19 H15C 3.0406 1_555 2_645 ? H2 H2 2.9655 1_555 2_555 ? H2 H3 3.1411 1_555 2_555 ? H2 H29A 3.7928 1_555 1_455 ? H2 H29C 3.4779 1_555 1_455 ? H2 H13A 3.8053 1_555 2_555 ? H2 H13B 2.5537 1_555 2_555 ? H2 H12C 3.0827 1_555 2_555 ? H3 H28A 2.9280 1_555 2_555 ? H3 H28B 2.4394 1_555 2_555 ? H3 H28C 3.0606 1_555 2_555 ? H3 H12A 3.7976 1_555 1_455 ? H3 H12A 3.3469 1_555 2_555 ? H3 H12B 2.8577 1_555 1_455 ? H3 H12C 2.9244 1_555 2_555 ? H4 H28B 3.9409 1_555 2_555 ? H4 H31B 3.5169 1_555 1_456 ? H4 H11B 2.8071 1_555 1_455 ? H4 H12B 3.4985 1_555 1_455 ? H5 H5 3.0773 1_555 2_545 ? H5 H11A 3.1213 1_555 2_545 ? H5 H11B 3.3467 1_555 1_455 ? H5 H11C 3.8214 1_555 2_545 ? H5 H15C 3.2220 1_555 2_545 ? H30A H32B 3.4498 1_555 2_654 ? H30A H15A 3.9467 1_555 2_645 ? H30A H15B 3.6147 1_555 2_645 ? H30A H14A 2.9177 1_555 1_654 ? H30A H14B 2.6207 1_555 1_654 ? H30A H14C 3.0692 1_555 1_654 ? H30B H32B 3.9930 1_555 2_654 ? H30B H32C 3.8770 1_555 1_655 ? H30B H15A 2.7783 1_555 2_645 ? H30B H15B 2.6360 1_555 2_645 ? H30B H15C 3.3419 1_555 2_645 ? H30B H14B 3.8057 1_555 1_654 ? H30B H14C 3.7733 1_555 1_654 ? H30C H32A 3.4247 1_555 1_655 ? H30C H32A 3.8569 1_555 2_654 ? H30C H32B 2.8016 1_555 2_654 ? H30C H32C 3.0321 1_555 1_655 ? H30C H15A 3.9949 1_555 2_645 ? H30C H15B 3.9596 1_555 2_645 ? H30C H14A 3.5285 1_555 1_654 ? H30C H14B 2.8687 1_555 1_654 ? H30C H14C 3.0836 1_555 1_654 ? H30C H13C 3.5899 1_555 2_655 ? H29A H15A 3.3629 1_555 2_645 ? H29A H15B 3.0110 1_555 2_645 ? H29A H15C 2.8667 1_555 2_645 ? H29A H13B 3.2339 1_555 2_655 ? H29A H13C 3.4091 1_555 2_655 ? H29B H15B 3.4902 1_555 2_645 ? H29B H15C 3.1658 1_555 2_645 ? H29B H13B 3.9662 1_555 2_655 ? H29B H12C 3.8126 1_555 2_655 ? H29C H13A 3.7723 1_555 2_655 ? H29C H13B 2.5387 1_555 2_655 ? H29C H13C 2.6852 1_555 2_655 ? H29C H12B 3.2502 1_555 2_655 ? H29C H12C 2.7078 1_555 2_655 ? H28A H31C 3.7380 1_555 2_654 ? H28A H13A 2.8407 1_555 2_555 ? H28A H13B 2.9684 1_555 2_555 ? H28A H13C 3.9086 1_555 2_555 ? H28B H31A 3.8862 1_555 2_654 ? H28B H31B 3.7903 1_555 2_654 ? H28B H31C 2.9062 1_555 2_654 ? H28B H13A 3.6371 1_555 2_555 ? H28B H13B 3.9602 1_555 2_555 ? H28B H12B 2.9223 1_555 2_655 ? H28B H12C 3.8383 1_555 2_655 ? H28C H13B 3.9955 1_555 2_555 ? H28C H12B 3.6088 1_555 2_655 ? H32A H32B 3.9312 1_555 2_554 ? H32A H32C 3.6402 1_555 2_554 ? H32A H14B 3.2512 1_555 1_554 ? H32A H14C 2.7633 1_555 1_554 ? H32A H13A 2.7999 1_555 1_554 ? H32A H13B 3.9546 1_555 1_554 ? H32A H13C 2.6568 1_555 1_554 ? H32B H32C 3.6957 1_555 2_554 ? H32B H31A 3.8091 1_555 2_654 ? H32B H31B 3.2776 1_555 2_654 ? H32B H31C 2.6557 1_555 2_654 ? H32B H14B 3.6405 1_555 2_555 ? H32B H13A 3.5769 1_555 1_554 ? H32B H13A 3.5399 1_555 2_555 ? H32B H13C 3.0670 1_555 1_554 ? H32C H32C 3.7352 1_555 2_554 ? H32C H31C 3.8020 1_555 2_654 ? H32C H14C 3.6165 1_555 1_554 ? H32C H13A 3.8687 1_555 1_554 ? H32C H13A 2.8007 1_555 2_555 ? H32C H13B 3.6765 1_555 2_555 ? H32C H13C 3.9257 1_555 1_554 ? H32C H13C 3.6447 1_555 2_555 ? H31A H14C 3.2761 1_555 1_554 ? H31A H13A 3.7691 1_555 1_554 ? H31A H13C 2.8704 1_555 1_554 ? H31B H14A 3.6610 1_555 1_654 ? H31B H14B 3.0880 1_555 1_654 ? H31C H14B 3.7827 1_555 1_654 ? H31C H13C 3.1896 1_555 1_554 ? H11A H11A 2.9544 1_555 2_645 ? H11A H11B 3.1473 1_555 2_645 ? H11A H11C 3.5970 1_555 2_645 ? H11B H11B 3.9074 1_555 2_645 ? H12A H12A 3.3191 1_555 2_655 ? H12A H12B 2.9330 1_555 2_655 ? H12A H12C 3.1497 1_555 2_655 ? H12B H12B 3.1796 1_555 2_655 ? H12B H12C 3.0637 1_555 2_655 ? H12C H12C 3.6291 1_555 2_655 ? #=================================================== data_compound2 _database_code_CSD 181592 _audit_creation_method 'maXus' _chemical_compound_source 'Local laboratory' _exptl_crystal_description 'Cube' _exptl_crystal_colour 'Orange-red' _cell_measurement_temperature 298 _refine_ls_hydrogen_treatment 'refxyz' # Submission details _diffrn_measurement_device 'DIP Image plate' _computing_data_collection 'DIP Image plate' _computing_data_reduction 'maXus (Mackay et al., 1999)' _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 17 loop_ _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_wavelength_id all _cell_formula_units_Z 2 _exptl_crystal_density_diffrn 1.631 _exptl_crystal_density_method 'not measured' _exptl_special_details ; ? ; _chemical_formula_weight 798.402 _diffrn_radiation_type ' MoK\a' loop_ _symmetry_equiv_pos_as_xyz '+X,+Y,+Z' '-X,-Y,-Z' '-X,+Y+ 1/2,-Z+ 1/2' '+X,-Y+ 1/2,+Z+ 1/2' _symmetry_space_group_name_H-M 'P 21/c ' _symmetry_cell_setting 'Monoclinic' _chemical_formula_moiety 'C32 H38 B2 F8 Ru2 ' _chemical_formula_sum 'C32 H38 B2 F8 Ru2 ' _chemical_name_systematic ; ? ; _cell_length_a 7.8670(2) _cell_length_b 15.1480(5) _cell_length_c 14.0120(5) _cell_angle_alpha 90.00 _cell_angle_beta 103.179(2) _cell_angle_gamma 90.00 _cell_volume 1625.82(9) _diffrn_reflns_number 3332 _diffrn_reflns_theta_max 27.05 _computing_structure_solution 'SIR92 (Altomare et al., 1994)' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _exptl_absorpt_correction_type 'Sortab' _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? 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' 'F' 'F' 0.0171 0.0103 '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' _exptl_absorpt_coefficient_mu 1.00 _reflns_number_total 3216 _reflns_number_gt 2853 _reflns_threshold_expression >2sigma(I) _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _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^)+ (0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 3216 _refine_ls_number_parameters 211 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0400 _refine_ls_R_factor_gt 0.0357 _refine_ls_wR_factor_ref 0.1134 _refine_ls_wR_factor_gt 0.1095 _refine_ls_goodness_of_fit_ref 0.917 _refine_ls_restrained_S_all 0.917 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 #=================================================== _diffrn_measured_fraction_theta_max 0.904 _diffrn_reflns_theta_full 27.05 _diffrn_measured_fraction_theta_full 0.904 _refine_diff_density_max 0.722 _refine_diff_density_min -1.095 _refine_diff_density_rms 0.107 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 Ru1 Ru 0.38942(2) 0.023656(13) 0.798696(15) 0.03196(13) Uani 1 1 d . . . F1 F 0.4093(8) -0.2544(3) 0.9052(4) 0.194(3) Uani 1 1 d . . . F2A F 0.2495(12) -0.2400(4) 1.0185(5) 0.126(2) Uani 0.65 1 d P . . F2B F 0.190(2) -0.2688(13) 0.9695(12) 0.149(5) Uiso 0.35 1 d P . . F3A F 0.4725(14) -0.3359(12) 1.0321(11) 0.246(7) Uani 0.65 1 d P . . F3B F 0.440(3) -0.2654(14) 1.0703(14) 0.165(6) Uiso 0.35 1 d P . . F4A F 0.2373(15) -0.3552(8) 0.9376(7) 0.212(5) Uani 0.65 1 d P . . F4B F 0.3662(15) -0.3759(6) 0.9794(7) 0.077(2) Uiso 0.35 1 d P . . C1 C 0.5166(4) 0.0013(2) 0.9580(2) 0.0357(6) Uani 1 1 d . . . C2 C 0.6264(4) -0.0079(2) 0.8925(2) 0.0382(7) Uani 1 1 d . . . C3 C 0.6598(4) 0.0711(2) 0.8399(2) 0.0447(7) Uani 1 1 d . . . C4 C 0.6302(5) 0.0476(3) 0.7408(3) 0.0560(9) Uani 1 1 d . . . C5 C 0.5859(5) -0.0432(3) 0.7305(3) 0.0583(9) Uani 1 1 d . . . C6 C 0.5868(4) -0.0795(2) 0.8223(2) 0.0461(7) Uani 1 1 d . . . C7 C 0.1777(4) 0.0523(2) 0.6711(2) 0.0471(8) Uani 1 1 d . . . C8 C 0.1334(5) -0.0251(2) 0.7200(3) 0.0446(9) Uani 1 1 d . . . C9 C 0.1247(4) -0.0008(2) 0.8154(2) 0.0406(7) Uani 1 1 d . . . C10 C 0.1614(4) 0.0935(2) 0.8266(2) 0.0428(7) Uani 1 1 d . . . C11 C 0.1924(4) 0.1249(2) 0.7369(3) 0.0469(7) Uani 1 1 d . . . C12 C 0.1973(5) 0.0576(4) 0.5674(3) 0.0693(11) Uani 1 1 d . . . C13 C 0.1003(5) -0.1154(3) 0.6781(3) 0.0611(10) Uani 1 1 d . . . C14 C 0.0751(4) -0.0601(2) 0.8891(2) 0.0458(7) Uani 1 1 d . . . C15 C 0.1496(5) 0.1493(2) 0.9136(3) 0.0578(9) Uani 1 1 d . . . C16 C 0.2270(6) 0.2179(3) 0.7122(3) 0.0699(11) Uani 1 1 d . . . B1 B 0.3506(8) -0.2903(3) 0.9753(4) 0.0704(13) Uani 1 1 d . . . H3 H 0.6938 0.1303 0.8600 0.054 Uiso 1 1 d R . . H4 H 0.6375 0.0821 0.6844 0.067 Uiso 1 1 d R . . H5 H 0.5396 -0.0708 0.6760 0.070 Uiso 1 1 d R . . H6 H 0.5643 -0.1413 0.8285 0.055 Uiso 1 1 d R . . H12A H 0.2296 0.0029 0.5393 0.083 Uiso 1 1 d R . . H12B H 0.2865 0.0964 0.5618 0.083 Uiso 1 1 d R . . H12C H 0.1055 0.0772 0.5275 0.083 Uiso 1 1 d R . . H13A H 0.1668 -0.1207 0.6363 0.073 Uiso 1 1 d R . . H13B H -0.0184 -0.1309 0.6772 0.073 Uiso 1 1 d R . . H13C H 0.1453 -0.1716 0.7283 0.073 Uiso 1 1 d R . . H14A H 0.1209 -0.1168 0.8855 0.055 Uiso 1 1 d R . . H14B H -0.0464 -0.0687 0.8836 0.055 Uiso 1 1 d R . . H14C H 0.1293 -0.0431 0.9534 0.055 Uiso 1 1 d R . . H15A H 0.1487 0.1084 0.9653 0.069 Uiso 1 1 d R . . H15B H 0.0401 0.1764 0.9028 0.069 Uiso 1 1 d R . . H15C H 0.2331 0.1800 0.9286 0.069 Uiso 1 1 d R . . H16A H 0.3105 0.2172 0.6781 0.084 Uiso 1 1 d R . . H16B H 0.2662 0.2447 0.7641 0.084 Uiso 1 1 d R . . H16C H 0.1284 0.2537 0.7165 0.084 Uiso 1 1 d 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 Ru1 0.0295(2) 0.03392(17) 0.03235(17) 0.00240(7) 0.00676(12) 0.00022(7) F1 0.318(7) 0.138(4) 0.179(5) 0.049(3) 0.169(5) -0.001(4) F2A 0.199(7) 0.090(4) 0.109(4) -0.020(3) 0.076(5) 0.042(4) F3A 0.154(8) 0.316(15) 0.268(12) 0.186(13) 0.046(8) 0.101(10) F4A 0.212(8) 0.233(10) 0.224(9) -0.140(8) 0.118(8) -0.148(8) C1 0.0279(14) 0.0427(13) 0.0368(14) 0.0016(12) 0.0078(12) 0.0027(12) C2 0.0276(16) 0.0461(15) 0.0407(16) 0.0024(13) 0.0073(12) 0.0066(12) C3 0.0271(14) 0.0516(18) 0.0560(18) 0.0075(15) 0.0106(13) -0.0015(12) C4 0.0430(19) 0.079(3) 0.049(2) 0.018(2) 0.0182(15) 0.0011(18) C5 0.054(2) 0.080(3) 0.0412(18) -0.0107(18) 0.0125(17) 0.0124(19) C6 0.0427(16) 0.0454(17) 0.0505(17) -0.0043(14) 0.0115(14) 0.0130(13) C7 0.0390(17) 0.0528(18) 0.0426(17) 0.0141(15) -0.0048(14) -0.0037(14) C8 0.0362(18) 0.047(2) 0.0461(18) 0.0065(12) 0.0004(15) -0.0080(11) C9 0.0285(15) 0.0421(14) 0.0477(18) 0.0045(15) 0.0018(13) -0.0007(12) C10 0.0304(14) 0.0421(15) 0.0549(18) 0.0040(14) 0.0072(13) 0.0054(11) C11 0.0351(15) 0.0420(16) 0.062(2) 0.0158(14) 0.0072(14) 0.0058(12) C12 0.069(2) 0.092(3) 0.0414(18) 0.017(2) -0.0004(17) -0.016(2) C13 0.067(2) 0.061(2) 0.0537(19) -0.0071(18) 0.0093(16) -0.0207(17) C14 0.0308(15) 0.0581(19) 0.0514(17) 0.0092(15) 0.0155(13) -0.0024(13) C15 0.0464(18) 0.0514(18) 0.079(2) -0.0026(18) 0.0214(17) 0.0091(14) C16 0.073(3) 0.047(2) 0.094(3) 0.020(2) 0.028(2) 0.0067(17) B1 0.093(4) 0.051(2) 0.074(3) -0.004(2) 0.033(3) 0.001(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 Ru1 C2 2.077(3) . ? Ru1 C6 2.174(3) . ? Ru1 C9 2.180(3) . ? Ru1 C7 2.191(3) . ? Ru1 C8 2.192(4) . ? Ru1 C10 2.194(3) . ? Ru1 C3 2.194(3) . ? Ru1 C11 2.212(3) . ? Ru1 C5 2.237(4) . ? Ru1 C4 2.254(3) . ? Ru1 C1 2.254(3) . ? F1 B1 1.297(6) . ? F2A F2B 0.858(16) . ? F2A B1 1.342(7) . ? F2A F3B 1.55(2) . ? F2B B1 1.292(18) . ? F2B F4A 1.459(19) . ? F3A F4B 1.153(17) . ? F3A F3B 1.25(2) . ? F3A B1 1.297(9) . ? F3B B1 1.41(2) . ? F4A F4B 1.095(13) . ? F4A B1 1.351(9) . ? F4B B1 1.302(10) . ? C1 C1 1.262(6) 3_657 ? C1 C2 1.405(4) . ? C2 C6 1.449(5) . ? C2 C3 1.460(5) . ? C3 C4 1.401(5) . ? C4 C5 1.419(6) . ? C5 C6 1.397(5) . ? C7 C11 1.424(5) . ? C7 C8 1.440(5) . ? C7 C12 1.497(5) . ? C8 C9 1.404(5) . ? C8 C13 1.488(5) . ? C9 C10 1.459(4) . ? C9 C14 1.487(5) . ? C10 C11 1.416(4) . ? C10 C15 1.502(5) . ? C11 C16 1.489(5) . ? C3 H3 0.9600 . ? C4 H4 0.9600 . ? C5 H5 0.8738 . ? C6 H6 0.9600 . ? C12 H12A 0.9754 . ? C12 H12B 0.9324 . ? C12 H12C 0.8596 . ? C13 H13A 0.8733 . ? C13 H13B 0.9600 . ? C13 H13C 1.1094 . ? C14 H14A 0.9368 . ? C14 H14B 0.9502 . ? C14 H14C 0.9414 . ? C15 H15A 0.9554 . ? C15 H15B 0.9357 . ? C15 H15C 0.7928 . ? C16 H16A 0.8957 . ? C16 H16B 0.8291 . ? C16 H16C 0.9599 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C2 Ru1 C6 39.76(13) . . ? C2 Ru1 C9 129.42(13) . . ? C6 Ru1 C9 121.91(13) . . ? C2 Ru1 C7 165.32(14) . . ? C6 Ru1 C7 130.52(14) . . ? C9 Ru1 C7 63.52(12) . . ? C2 Ru1 C8 146.09(14) . . ? C6 Ru1 C8 112.13(12) . . ? C9 Ru1 C8 37.46(14) . . ? C7 Ru1 C8 38.35(13) . . ? C2 Ru1 C10 130.62(13) . . ? C6 Ru1 C10 154.74(13) . . ? C9 Ru1 C10 38.96(12) . . ? C7 Ru1 C10 63.25(13) . . ? C8 Ru1 C10 63.74(13) . . ? C2 Ru1 C3 39.85(13) . . ? C6 Ru1 C3 65.12(12) . . ? C9 Ru1 C3 156.92(13) . . ? C7 Ru1 C3 131.38(12) . . ? C8 Ru1 C3 165.26(15) . . ? C10 Ru1 C3 125.32(12) . . ? C2 Ru1 C11 148.77(13) . . ? C6 Ru1 C11 165.99(13) . . ? C9 Ru1 C11 63.78(12) . . ? C7 Ru1 C11 37.74(14) . . ? C8 Ru1 C11 63.60(11) . . ? C10 Ru1 C11 37.49(12) . . ? C3 Ru1 C11 115.26(12) . . ? C2 Ru1 C5 63.74(14) . . ? C6 Ru1 C5 36.89(14) . . ? C9 Ru1 C5 137.67(15) . . ? C7 Ru1 C5 102.22(14) . . ? C8 Ru1 C5 106.11(15) . . ? C10 Ru1 C5 165.42(14) . . ? C3 Ru1 C5 62.47(15) . . ? C11 Ru1 C5 129.64(14) . . ? C2 Ru1 C4 63.75(14) . . ? C6 Ru1 C4 62.65(14) . . ? C9 Ru1 C4 165.48(14) . . ? C7 Ru1 C4 102.67(14) . . ? C8 Ru1 C4 128.63(16) . . ? C10 Ru1 C4 140.83(14) . . ? C3 Ru1 C4 36.68(14) . . ? C11 Ru1 C4 108.60(14) . . ? C5 Ru1 C4 36.84(16) . . ? C2 Ru1 C1 37.57(12) . . ? C6 Ru1 C1 66.51(11) . . ? C9 Ru1 C1 95.02(12) . . ? C7 Ru1 C1 157.08(13) . . ? C8 Ru1 C1 126.67(13) . . ? C10 Ru1 C1 95.28(11) . . ? C3 Ru1 C1 66.65(11) . . ? C11 Ru1 C1 127.21(12) . . ? C5 Ru1 C1 99.28(12) . . ? C4 Ru1 C1 99.27(13) . . ? F2B F2A B1 67.9(13) . . ? F2B F2A F3B 122.7(16) . . ? B1 F2A F3B 57.5(7) . . ? F2A F2B B1 74.1(14) . . ? F2A F2B F4A 125(2) . . ? B1 F2B F4A 58.5(9) . . ? F4B F3A F3B 122.2(14) . . ? F4B F3A B1 63.9(7) . . ? F3B F3A B1 67.1(10) . . ? F3A F3B B1 58.1(10) . . ? F3A F3B F2A 106.4(16) . . ? B1 F3B F2A 53.6(9) . . ? F4B F4A B1 63.3(6) . . ? F4B F4A F2B 111.4(10) . . ? B1 F4A F2B 54.6(7) . . ? F4A F4B F3A 129.8(12) . . ? F4A F4B B1 68.0(8) . . ? F3A F4B B1 63.4(8) . . ? C1 C1 C2 153.5(4) 3_657 . ? C1 C1 Ru1 142.0(3) 3_657 . ? C2 C1 Ru1 64.37(17) . . ? C1 C2 C6 116.7(3) . . ? C1 C2 C3 117.1(3) . . ? C6 C2 C3 107.9(3) . . ? C1 C2 Ru1 78.07(18) . . ? C6 C2 Ru1 73.73(18) . . ? C3 C2 Ru1 74.40(17) . . ? C4 C3 C2 106.5(3) . . ? C4 C3 Ru1 74.0(2) . . ? C2 C3 Ru1 65.75(16) . . ? C3 C4 C5 109.2(3) . . ? C3 C4 Ru1 69.35(18) . . ? C5 C4 Ru1 70.9(2) . . ? C6 C5 C4 109.8(3) . . ? C6 C5 Ru1 69.12(19) . . ? C4 C5 Ru1 72.2(2) . . ? C5 C6 C2 106.6(3) . . ? C5 C6 Ru1 74.0(2) . . ? C2 C6 Ru1 66.51(17) . . ? C11 C7 C8 108.3(3) . . ? C11 C7 C12 125.2(3) . . ? C8 C7 C12 126.5(4) . . ? C11 C7 Ru1 71.93(17) . . ? C8 C7 Ru1 70.8(2) . . ? C12 C7 Ru1 125.1(3) . . ? C9 C8 C7 108.0(3) . . ? C9 C8 C13 125.1(3) . . ? C7 C8 C13 126.9(4) . . ? C9 C8 Ru1 70.8(2) . . ? C7 C8 Ru1 70.80(18) . . ? C13 C8 Ru1 124.5(3) . . ? C8 C9 C10 108.0(3) . . ? C8 C9 C14 125.5(3) . . ? C10 C9 C14 126.4(3) . . ? C8 C9 Ru1 71.7(2) . . ? C10 C9 Ru1 71.04(17) . . ? C14 C9 Ru1 125.8(2) . . ? C11 C10 C9 107.6(3) . . ? C11 C10 C15 125.9(3) . . ? C9 C10 C15 126.2(3) . . ? C11 C10 Ru1 71.96(17) . . ? C9 C10 Ru1 70.00(17) . . ? C15 C10 Ru1 128.3(2) . . ? C10 C11 C7 108.1(3) . . ? C10 C11 C16 127.0(3) . . ? C7 C11 C16 124.9(3) . . ? C10 C11 Ru1 70.54(16) . . ? C7 C11 Ru1 70.33(17) . . ? C16 C11 Ru1 126.7(2) . . ? F2B B1 F3A 138.6(10) . . ? F2B B1 F1 111.1(9) . . ? F3A B1 F1 110.3(7) . . ? F2B B1 F4B 109.5(10) . . ? F3A B1 F4B 52.7(9) . . ? F1 B1 F4B 113.8(6) . . ? F2B B1 F2A 38.0(7) . . ? F3A B1 F2A 117.2(9) . . ? F1 B1 F2A 117.0(5) . . ? F4B B1 F2A 127.3(7) . . ? F2B B1 F4A 67.0(9) . . ? F3A B1 F4A 100.5(10) . . ? F1 B1 F4A 109.0(6) . . ? F4B B1 F4A 48.7(6) . . ? F2A B1 F4A 100.6(7) . . ? F2B B1 F3B 105.2(11) . . ? F3A B1 F3B 54.8(9) . . ? F1 B1 F3B 114.7(9) . . ? F4B B1 F3B 101.8(10) . . ? F2A B1 F3B 68.9(9) . . ? F4A B1 F3B 135.0(10) . . ? C4 C3 H3 120.0 . . ? C2 C3 H3 133.5 . . ? Ru1 C3 H3 124.9 . . ? C3 C4 H4 130.6 . . ? C5 C4 H4 120.2 . . ? Ru1 C4 H4 126.6 . . ? C6 C5 H5 122.0 . . ? C4 C5 H5 126.6 . . ? Ru1 C5 H5 113.5 . . ? C5 C6 H6 120.3 . . ? C2 C6 H6 133.1 . . ? Ru1 C6 H6 125.0 . . ? C7 C12 H12A 116.1 . . ? C7 C12 H12B 111.2 . . ? H12A C12 H12B 103.4 . . ? C7 C12 H12C 113.1 . . ? H12A C12 H12C 106.8 . . ? H12B C12 H12C 105.3 . . ? C8 C13 H13A 105.7 . . ? C8 C13 H13B 108.2 . . ? H13A C13 H13B 134.3 . . ? C8 C13 H13C 117.0 . . ? H13A C13 H13C 101.6 . . ? H13B C13 H13C 89.4 . . ? C9 C14 H14A 110.6 . . ? C9 C14 H14B 116.4 . . ? H14A C14 H14B 105.3 . . ? C9 C14 H14C 111.5 . . ? H14A C14 H14C 102.0 . . ? H14B C14 H14C 110.0 . . ? C10 C15 H15A 105.3 . . ? C10 C15 H15B 109.9 . . ? H15A C15 H15B 104.0 . . ? C10 C15 H15C 110.2 . . ? H15A C15 H15C 109.1 . . ? H15B C15 H15C 117.5 . . ? C11 C16 H16A 108.0 . . ? C11 C16 H16B 108.1 . . ? H16A C16 H16B 107.6 . . ? C11 C16 H16C 109.1 . . ? H16A C16 H16C 137.8 . . ? H16B C16 H16C 79.1 . . ? loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag Ru1 C1 3.341(3) 1_555 2_657 ? F1 C4 3.604(7) 1_555 3_646 ? F1 C16 3.635(7) 1_555 3_646 ? F1 H4 2.763(5) 1_555 3_646 ? F1 H12B 3.247(5) 1_555 3_646 ? F1 H15C 3.409(6) 1_555 2_657 ? F1 H16A 2.753(6) 1_555 3_646 ? F1 H16B 3.861(6) 1_555 3_646 ? F2A C3 3.216(7) 1_555 2_657 ? F2A C13 3.518(8) 1_555 4_545 ? F2A C15 3.744(9) 1_555 2_557 ? F2A H3 2.347(6) 1_555 2_657 ? F2A H5 3.999(7) 1_555 4_545 ? F2A H12A 3.999(6) 1_555 4_545 ? F2A H12C 3.881(8) 1_555 3_546 ? F2A H13A 2.845(7) 1_555 4_545 ? F2A H13B 3.918(8) 1_555 4_545 ? F2A H13C 3.494(7) 1_555 4_545 ? F2A H15A 3.764(8) 1_555 2_557 ? F2A H15B 2.912(8) 1_555 2_557 ? F2A H16C 3.902(8) 1_555 3_546 ? F2B C12 3.97(2) 1_555 3_546 ? F2B C13 3.61(2) 1_555 4_545 ? F2B C15 3.88(2) 1_555 2_557 ? F2B C16 3.67(2) 1_555 3_546 ? F2B H3 3.15(2) 1_555 2_657 ? F2B H4 3.60(2) 1_555 3_646 ? F2B H12A 3.67(2) 1_555 4_545 ? F2B H12C 3.30(2) 1_555 3_546 ? F2B H13A 2.91(2) 1_555 4_545 ? F2B H13B 3.95(2) 1_555 4_545 ? F2B H13C 3.83(2) 1_555 4_545 ? F2B H15A 3.87(2) 1_555 2_557 ? F2B H15B 3.15(2) 1_555 2_557 ? F2B H16C 3.19(2) 1_555 3_546 ? F3A C5 3.28(2) 1_555 4_545 ? F3A C12 3.598(14) 1_555 3_646 ? F3A H3 3.82(2) 1_555 2_657 ? F3A H4 3.21(2) 1_555 3_646 ? F3A H5 2.42(2) 1_555 4_545 ? F3A H12A 3.677(15) 1_555 3_646 ? F3A H12A 3.19(2) 1_555 4_545 ? F3A H12B 2.741(13) 1_555 3_646 ? F3A H12C 3.836(12) 1_555 3_646 ? F3A H13A 3.154(13) 1_555 4_545 ? F3A H15C 3.27(2) 1_555 2_657 ? F3A H16A 3.812(14) 1_555 3_646 ? F3A H16B 3.408(15) 1_555 2_657 ? F3B C3 3.36(2) 1_555 2_657 ? F3B C5 3.69(2) 1_555 4_545 ? F3B C13 3.81(2) 1_555 4_545 ? F3B C15 3.64(2) 1_555 2_657 ? F3B C16 3.61(2) 1_555 2_657 ? F3B H3 2.59(2) 1_555 2_657 ? F3B H5 2.90(2) 1_555 4_545 ? F3B H6 3.80(2) 1_555 4_545 ? F3B H12A 3.94(2) 1_555 4_545 ? F3B H12B 3.78(2) 1_555 3_646 ? F3B H13A 3.06(2) 1_555 4_545 ? F3B H13C 3.68(2) 1_555 4_545 ? F3B H15C 2.88(2) 1_555 2_657 ? F3B H16A 3.70(2) 1_555 2_657 ? F3B H16B 2.90(2) 1_555 2_657 ? F3B H16C 3.98(2) 1_555 2_657 ? F4A C4 3.270(11) 1_555 3_646 ? F4A C7 3.560(12) 1_555 3_546 ? F4A C11 3.705(11) 1_555 3_546 ? F4A C12 3.651(12) 1_555 3_546 ? F4A C12 3.615(13) 1_555 4_545 ? F4A C13 3.791(11) 1_555 4_545 ? F4A C16 3.934(12) 1_555 3_546 ? F4A H4 2.359(11) 1_555 3_646 ? F4A H5 3.801(10) 1_555 4_545 ? F4A H12A 2.661(11) 1_555 4_545 ? F4A H12B 3.815(12) 1_555 3_646 ? F4A H12C 3.026(11) 1_555 3_546 ? F4A H12C 3.817(12) 1_555 4_545 ? F4A H13A 2.983(10) 1_555 4_545 ? F4A H16C 3.582(11) 1_555 3_546 ? F4B C4 3.302(10) 1_555 3_646 ? F4B C5 3.965(10) 1_555 3_646 ? F4B C5 3.755(11) 1_555 4_545 ? F4B C12 3.777(12) 1_555 3_646 ? F4B C12 3.407(11) 1_555 4_545 ? F4B C13 3.848(11) 1_555 4_545 ? F4B H4 2.375(10) 1_555 3_646 ? F4B H5 3.840(9) 1_555 3_646 ? F4B H5 2.897(10) 1_555 4_545 ? F4B H12A 3.732(11) 1_555 3_646 ? F4B H12A 2.444(10) 1_555 4_545 ? F4B H12B 2.948(11) 1_555 3_646 ? F4B H12B 3.635(9) 1_555 4_545 ? F4B H12C 3.757(11) 1_555 3_546 ? F4B H12C 3.820(10) 1_555 4_545 ? F4B H13A 2.979(10) 1_555 4_545 ? F4B H16A 3.986(11) 1_555 3_646 ? C1 C2 2.596(4) 1_555 2_657 ? C1 C3 3.597(4) 1_555 2_657 ? C1 C6 3.561(4) 1_555 2_657 ? C1 C9 3.736(4) 1_555 2_657 ? C1 C10 3.755(4) 1_555 2_657 ? C1 C14 3.544(4) 1_555 2_657 ? C1 C15 3.631(5) 1_555 2_657 ? C1 H3 3.891(3) 1_555 2_657 ? C1 H6 3.836(3) 1_555 2_657 ? C1 H14A 3.626(3) 1_555 2_657 ? C1 H14B 3.958(3) 1_555 1_655 ? C1 H14C 2.851(3) 1_555 2_657 ? C1 H15A 3.091(3) 1_555 2_657 ? C1 H15C 3.538(3) 1_555 2_657 ? C2 C2 3.979(4) 1_555 2_657 ? C2 C14 3.628(4) 1_555 1_655 ? C2 C14 3.559(4) 1_555 2_657 ? C2 C15 3.591(5) 1_555 2_657 ? C2 H14A 3.792(3) 1_555 2_657 ? C2 H14B 2.763(3) 1_555 1_655 ? C2 H14C 3.888(3) 1_555 1_655 ? C2 H14C 2.657(3) 1_555 2_657 ? C2 H15A 2.794(3) 1_555 2_657 ? C2 H15C 3.611(3) 1_555 2_657 ? C3 C9 3.905(4) 1_555 1_655 ? C3 C14 3.751(4) 1_555 1_655 ? C3 C14 3.897(4) 1_555 2_657 ? C3 C15 3.937(5) 1_555 1_655 ? C3 H14A 3.903(3) 1_555 2_657 ? C3 H14B 3.091(3) 1_555 1_655 ? C3 H14C 3.021(3) 1_555 2_657 ? C3 H15A 3.888(3) 1_555 1_655 ? C3 H15A 3.902(3) 1_555 2_657 ? C3 H15B 3.327(3) 1_555 1_655 ? C4 C9 3.861(5) 1_555 1_655 ? C4 C14 3.989(5) 1_555 1_655 ? C4 B1 3.928(7) 1_555 3_656 ? C4 H14B 3.355(4) 1_555 1_655 ? C5 C14 3.989(5) 1_555 1_655 ? C5 C16 3.920(6) 1_555 3_646 ? C5 H13B 3.615(4) 1_555 1_655 ? C5 H14B 3.208(4) 1_555 1_655 ? C5 H16A 3.873(4) 1_555 3_646 ? C5 H16B 3.411(4) 1_555 3_646 ? C5 H16C 3.782(4) 1_555 3_646 ? C6 C14 3.752(4) 1_555 1_655 ? C6 C15 3.952(5) 1_555 2_657 ? C6 C16 3.482(5) 1_555 3_646 ? C6 H14B 2.822(3) 1_555 1_655 ? C6 H14C 3.887(3) 1_555 2_657 ? C6 H15A 3.248(3) 1_555 2_657 ? C6 H15C 3.776(3) 1_555 2_657 ? C6 H16A 3.185(3) 1_555 3_646 ? C6 H16B 3.245(3) 1_555 3_646 ? C6 H16C 3.501(3) 1_555 3_646 ? C7 H12A 3.918(3) 1_555 2_556 ? C7 H12C 3.705(3) 1_555 2_556 ? C8 H12C 3.635(4) 1_555 2_556 ? C10 H3 3.853(3) 1_555 1_455 ? C12 C12 3.685(6) 1_555 2_556 ? C12 C13 3.797(6) 1_555 2_556 ? C12 H12A 3.474(4) 1_555 2_556 ? C12 H12C 3.189(5) 1_555 2_556 ? C12 H13A 3.680(4) 1_555 2_556 ? C12 H13B 3.573(4) 1_555 2_556 ? C13 H12A 3.914(4) 1_555 2_556 ? C13 H12B 3.998(4) 1_555 2_556 ? C13 H12C 3.022(4) 1_555 2_556 ? C13 H15B 3.447(4) 1_555 3_546 ? C13 H16B 3.811(4) 1_555 3_546 ? C13 H16C 3.250(4) 1_555 3_546 ? C14 C15 3.851(5) 1_555 2_557 ? C14 H3 3.726(3) 1_555 2_657 ? C14 H14B 3.785(3) 1_555 2_557 ? C14 H14C 3.394(3) 1_555 2_557 ? C14 H15A 3.072(3) 1_555 2_557 ? C14 H15B 3.693(3) 1_555 2_557 ? C14 H16C 3.410(3) 1_555 3_546 ? C15 H3 3.504(4) 1_555 1_455 ? C15 H6 3.799(4) 1_555 2_657 ? C15 H13B 3.630(3) 1_555 3_556 ? C15 H13C 3.820(4) 1_555 3_556 ? C15 H14A 3.929(4) 1_555 2_557 ? C15 H14B 3.359(4) 1_555 2_557 ? C15 H14C 3.569(4) 1_555 2_557 ? C16 H5 3.842(5) 1_555 3_656 ? C16 H6 2.829(5) 1_555 3_656 ? C16 H13B 3.392(4) 1_555 3_556 ? C16 H13C 3.632(5) 1_555 3_556 ? C16 H14A 3.732(5) 1_555 3_556 ? C16 H14B 3.662(5) 1_555 3_556 ? B1 H3 3.418(5) 1_555 2_657 ? B1 H4 2.975(5) 1_555 3_646 ? B1 H5 3.555(5) 1_555 4_545 ? B1 H12A 3.531(5) 1_555 4_545 ? B1 H12B 3.470(6) 1_555 3_646 ? B1 H13A 3.238(6) 1_555 4_545 ? B1 H15C 3.650(6) 1_555 2_657 ? B1 H16A 3.789(6) 1_555 3_646 ? H3 H13A 3.9252 1_555 3_656 ? H3 H13C 3.5849 1_555 3_656 ? H3 H14A 3.5374 1_555 2_657 ? H3 H14B 3.6143 1_555 1_655 ? H3 H14C 2.9762 1_555 2_657 ? H3 H15A 3.5622 1_555 1_655 ? H3 H15B 2.7427 1_555 1_655 ? H4 H12A 3.7513 1_555 2_656 ? H5 H12A 3.9951 1_555 2_656 ? H5 H12B 3.8999 1_555 2_656 ? H5 H13B 3.5905 1_555 1_655 ? H5 H14B 3.8405 1_555 1_655 ? H5 H16A 3.8442 1_555 3_646 ? H5 H16B 3.2028 1_555 3_646 ? H5 H16C 3.7895 1_555 3_646 ? H6 H14B 3.1790 1_555 1_655 ? H6 H15A 3.2736 1_555 2_657 ? H6 H15C 3.4637 1_555 2_657 ? H6 H16A 2.3703 1_555 3_646 ? H6 H16B 2.6890 1_555 3_646 ? H6 H16C 3.0768 1_555 3_646 ? H12A H12A 3.5297 1_555 2_556 ? H12A H12C 2.8589 1_555 2_556 ? H12A H13A 3.9328 1_555 2_556 ? H12A H13B 3.6646 1_555 2_556 ? H12B H13B 3.5670 1_555 2_556 ? H12B H15C 3.8442 1_555 4_554 ? H12C H12C 2.8702 1_555 2_556 ? H12C H13A 2.8375 1_555 2_556 ? H12C H13B 2.9098 1_555 2_556 ? H12C H13C 3.9448 1_555 2_556 ? H13A H15B 3.4628 1_555 3_546 ? H13A H16C 3.9308 1_555 3_546 ? H13B H15B 3.1179 1_555 3_546 ? H13B H15C 3.4810 1_555 3_546 ? H13B H16B 2.9593 1_555 3_546 ? H13B H16C 2.5712 1_555 3_546 ? H13C H15B 3.0950 1_555 3_546 ? H13C H15C 3.9700 1_555 3_546 ? H13C H16B 3.5002 1_555 3_546 ? H13C H16C 2.6968 1_555 3_546 ? H14A H15A 3.3030 1_555 2_557 ? H14A H15B 3.5966 1_555 2_557 ? H14A H16B 3.8932 1_555 3_546 ? H14A H16C 2.9087 1_555 3_546 ? H14B H14B 3.7963 1_555 2_557 ? H14B H14C 3.0302 1_555 2_557 ? H14B H15A 2.5036 1_555 2_557 ? H14B H15B 3.3995 1_555 2_557 ? H14B H15C 3.6997 1_555 2_557 ? H14B H16A 3.8432 1_555 3_546 ? H14B H16B 3.6921 1_555 3_546 ? H14B H16C 3.0353 1_555 3_546 ? H14C H14C 2.9584 1_555 2_557 ? H14C H15A 2.8622 1_555 2_557 ? H14C H15B 3.3371 1_555 2_557 ? H15A H16A 3.9703 1_555 4_555 ? H15C H16A 3.7483 1_555 4_555 ? Ru1 C1 3.341(3) 1_555 2_657 ? F1 C4 3.604(7) 1_555 3_646 ? F1 C16 3.635(7) 1_555 3_646 ? F1 H4 2.763(5) 1_555 3_646 ? F1 H12B 3.247(5) 1_555 3_646 ? F1 H15C 3.409(6) 1_555 2_657 ? F1 H16A 2.753(6) 1_555 3_646 ? F1 H16B 3.861(6) 1_555 3_646 ? F2A C3 3.216(7) 1_555 2_657 ? F2A C13 3.518(8) 1_555 4_545 ? F2A C15 3.744(9) 1_555 2_557 ? F2A H3 2.347(6) 1_555 2_657 ? F2A H5 3.999(7) 1_555 4_545 ? F2A H12A 3.999(6) 1_555 4_545 ? F2A H12C 3.881(8) 1_555 3_546 ? F2A H13A 2.845(7) 1_555 4_545 ? F2A H13B 3.918(8) 1_555 4_545 ? F2A H13C 3.494(7) 1_555 4_545 ? F2A H15A 3.764(8) 1_555 2_557 ? F2A H15B 2.912(8) 1_555 2_557 ? F2A H16C 3.902(8) 1_555 3_546 ? F2B C12 3.97(2) 1_555 3_546 ? F2B C13 3.61(2) 1_555 4_545 ? F2B C15 3.88(2) 1_555 2_557 ? F2B C16 3.67(2) 1_555 3_546 ? F2B H3 3.15(2) 1_555 2_657 ? F2B H4 3.60(2) 1_555 3_646 ? F2B H12A 3.67(2) 1_555 4_545 ? F2B H12C 3.30(2) 1_555 3_546 ? F2B H13A 2.91(2) 1_555 4_545 ? F2B H13B 3.95(2) 1_555 4_545 ? F2B H13C 3.83(2) 1_555 4_545 ? F2B H15A 3.87(2) 1_555 2_557 ? F2B H15B 3.15(2) 1_555 2_557 ? F2B H16C 3.19(2) 1_555 3_546 ? F3A C5 3.28(2) 1_555 4_545 ? F3A C12 3.598(14) 1_555 3_646 ? F3A H3 3.82(2) 1_555 2_657 ? F3A H4 3.21(2) 1_555 3_646 ? F3A H5 2.42(2) 1_555 4_545 ? F3A H12A 3.677(15) 1_555 3_646 ? F3A H12A 3.19(2) 1_555 4_545 ? F3A H12B 2.741(13) 1_555 3_646 ? F3A H12C 3.836(12) 1_555 3_646 ? F3A H13A 3.154(13) 1_555 4_545 ? F3A H15C 3.27(2) 1_555 2_657 ? F3A H16A 3.812(14) 1_555 3_646 ? F3A H16B 3.408(15) 1_555 2_657 ? F3B C3 3.36(2) 1_555 2_657 ? F3B C5 3.69(2) 1_555 4_545 ? F3B C13 3.81(2) 1_555 4_545 ? F3B C15 3.64(2) 1_555 2_657 ? F3B C16 3.61(2) 1_555 2_657 ? F3B H3 2.59(2) 1_555 2_657 ? F3B H5 2.90(2) 1_555 4_545 ? F3B H6 3.80(2) 1_555 4_545 ? F3B H12A 3.94(2) 1_555 4_545 ? F3B H12B 3.78(2) 1_555 3_646 ? F3B H13A 3.06(2) 1_555 4_545 ? F3B H13C 3.68(2) 1_555 4_545 ? F3B H15C 2.88(2) 1_555 2_657 ? F3B H16A 3.70(2) 1_555 2_657 ? F3B H16B 2.90(2) 1_555 2_657 ? F3B H16C 3.98(2) 1_555 2_657 ? F4A C4 3.270(11) 1_555 3_646 ? F4A C7 3.560(12) 1_555 3_546 ? F4A C11 3.705(11) 1_555 3_546 ? F4A C12 3.651(12) 1_555 3_546 ? F4A C12 3.615(13) 1_555 4_545 ? F4A C13 3.791(11) 1_555 4_545 ? F4A C16 3.934(12) 1_555 3_546 ? F4A H4 2.359(11) 1_555 3_646 ? F4A H5 3.801(10) 1_555 4_545 ? F4A H12A 2.661(11) 1_555 4_545 ? F4A H12B 3.815(12) 1_555 3_646 ? F4A H12C 3.026(11) 1_555 3_546 ? F4A H12C 3.817(12) 1_555 4_545 ? F4A H13A 2.983(10) 1_555 4_545 ? F4A H16C 3.582(11) 1_555 3_546 ? F4B C4 3.302(10) 1_555 3_646 ? F4B C5 3.965(10) 1_555 3_646 ? F4B C5 3.755(11) 1_555 4_545 ? F4B C12 3.777(12) 1_555 3_646 ? F4B C12 3.407(11) 1_555 4_545 ? F4B C13 3.848(11) 1_555 4_545 ? F4B H4 2.375(10) 1_555 3_646 ? F4B H5 3.840(9) 1_555 3_646 ? F4B H5 2.897(10) 1_555 4_545 ? F4B H12A 3.732(11) 1_555 3_646 ? F4B H12A 2.444(10) 1_555 4_545 ? F4B H12B 2.948(11) 1_555 3_646 ? F4B H12B 3.635(9) 1_555 4_545 ? F4B H12C 3.757(11) 1_555 3_546 ? F4B H12C 3.820(10) 1_555 4_545 ? F4B H13A 2.979(10) 1_555 4_545 ? F4B H16A 3.986(11) 1_555 3_646 ? C1 C2 2.596(4) 1_555 2_657 ? C1 C3 3.597(4) 1_555 2_657 ? C1 C6 3.561(4) 1_555 2_657 ? C1 C9 3.736(4) 1_555 2_657 ? C1 C10 3.755(4) 1_555 2_657 ? C1 C14 3.544(4) 1_555 2_657 ? C1 C15 3.631(5) 1_555 2_657 ? C1 H3 3.891(3) 1_555 2_657 ? C1 H6 3.836(3) 1_555 2_657 ? C1 H14A 3.626(3) 1_555 2_657 ? C1 H14B 3.958(3) 1_555 1_655 ? C1 H14C 2.851(3) 1_555 2_657 ? C1 H15A 3.091(3) 1_555 2_657 ? C1 H15C 3.538(3) 1_555 2_657 ? C2 C2 3.979(4) 1_555 2_657 ? C2 C14 3.628(4) 1_555 1_655 ? C2 C14 3.559(4) 1_555 2_657 ? C2 C15 3.591(5) 1_555 2_657 ? C2 H14A 3.792(3) 1_555 2_657 ? C2 H14B 2.763(3) 1_555 1_655 ? C2 H14C 3.888(3) 1_555 1_655 ? C2 H14C 2.657(3) 1_555 2_657 ? C2 H15A 2.794(3) 1_555 2_657 ? C2 H15C 3.611(3) 1_555 2_657 ? C3 C9 3.905(4) 1_555 1_655 ? C3 C14 3.751(4) 1_555 1_655 ? C3 C14 3.897(4) 1_555 2_657 ? C3 C15 3.937(5) 1_555 1_655 ? C3 H14A 3.903(3) 1_555 2_657 ? C3 H14B 3.091(3) 1_555 1_655 ? C3 H14C 3.021(3) 1_555 2_657 ? C3 H15A 3.888(3) 1_555 1_655 ? C3 H15A 3.902(3) 1_555 2_657 ? C3 H15B 3.327(3) 1_555 1_655 ? C4 C9 3.861(5) 1_555 1_655 ? C4 C14 3.989(5) 1_555 1_655 ? C4 B1 3.928(7) 1_555 3_656 ? C4 H14B 3.355(4) 1_555 1_655 ? C5 C14 3.989(5) 1_555 1_655 ? C5 C16 3.920(6) 1_555 3_646 ? C5 H13B 3.615(4) 1_555 1_655 ? C5 H14B 3.208(4) 1_555 1_655 ? C5 H16A 3.873(4) 1_555 3_646 ? C5 H16B 3.411(4) 1_555 3_646 ? C5 H16C 3.782(4) 1_555 3_646 ? C6 C14 3.752(4) 1_555 1_655 ? C6 C15 3.952(5) 1_555 2_657 ? C6 C16 3.482(5) 1_555 3_646 ? C6 H14B 2.822(3) 1_555 1_655 ? C6 H14C 3.887(3) 1_555 2_657 ? C6 H15A 3.248(3) 1_555 2_657 ? C6 H15C 3.776(3) 1_555 2_657 ? C6 H16A 3.185(3) 1_555 3_646 ? C6 H16B 3.245(3) 1_555 3_646 ? C6 H16C 3.501(3) 1_555 3_646 ? C7 H12A 3.918(3) 1_555 2_556 ? C7 H12C 3.705(3) 1_555 2_556 ? C8 H12C 3.635(4) 1_555 2_556 ? C10 H3 3.853(3) 1_555 1_455 ? C12 C12 3.685(6) 1_555 2_556 ? C12 C13 3.797(6) 1_555 2_556 ? C12 H12A 3.474(4) 1_555 2_556 ? C12 H12C 3.189(5) 1_555 2_556 ? C12 H13A 3.680(4) 1_555 2_556 ? C12 H13B 3.573(4) 1_555 2_556 ? C13 H12A 3.914(4) 1_555 2_556 ? C13 H12B 3.998(4) 1_555 2_556 ? C13 H12C 3.022(4) 1_555 2_556 ? C13 H15B 3.447(4) 1_555 3_546 ? C13 H16B 3.811(4) 1_555 3_546 ? C13 H16C 3.250(4) 1_555 3_546 ? C14 C15 3.851(5) 1_555 2_557 ? C14 H3 3.726(3) 1_555 2_657 ? C14 H14B 3.785(3) 1_555 2_557 ? C14 H14C 3.394(3) 1_555 2_557 ? C14 H15A 3.072(3) 1_555 2_557 ? C14 H15B 3.693(3) 1_555 2_557 ? C14 H16C 3.410(3) 1_555 3_546 ? C15 H3 3.504(4) 1_555 1_455 ? C15 H6 3.799(4) 1_555 2_657 ? C15 H13B 3.630(3) 1_555 3_556 ? C15 H13C 3.820(4) 1_555 3_556 ? C15 H14A 3.929(4) 1_555 2_557 ? C15 H14B 3.359(4) 1_555 2_557 ? C15 H14C 3.569(4) 1_555 2_557 ? C16 H5 3.842(5) 1_555 3_656 ? C16 H6 2.829(5) 1_555 3_656 ? C16 H13B 3.392(4) 1_555 3_556 ? C16 H13C 3.632(5) 1_555 3_556 ? C16 H14A 3.732(5) 1_555 3_556 ? C16 H14B 3.662(5) 1_555 3_556 ? B1 H3 3.418(5) 1_555 2_657 ? B1 H4 2.975(5) 1_555 3_646 ? B1 H5 3.555(5) 1_555 4_545 ? B1 H12A 3.531(5) 1_555 4_545 ? B1 H12B 3.470(6) 1_555 3_646 ? B1 H13A 3.238(6) 1_555 4_545 ? B1 H15C 3.650(6) 1_555 2_657 ? B1 H16A 3.789(6) 1_555 3_646 ? H3 H13A 3.9252 1_555 3_656 ? H3 H13C 3.5849 1_555 3_656 ? H3 H14A 3.5374 1_555 2_657 ? H3 H14B 3.6143 1_555 1_655 ? H3 H14C 2.9762 1_555 2_657 ? H3 H15A 3.5622 1_555 1_655 ? H3 H15B 2.7427 1_555 1_655 ? H4 H12A 3.7513 1_555 2_656 ? H5 H12A 3.9951 1_555 2_656 ? H5 H12B 3.8999 1_555 2_656 ? H5 H13B 3.5905 1_555 1_655 ? H5 H14B 3.8405 1_555 1_655 ? H5 H16A 3.8442 1_555 3_646 ? H5 H16B 3.2028 1_555 3_646 ? H5 H16C 3.7895 1_555 3_646 ? H6 H14B 3.1790 1_555 1_655 ? H6 H15A 3.2736 1_555 2_657 ? H6 H15C 3.4637 1_555 2_657 ? H6 H16A 2.3703 1_555 3_646 ? H6 H16B 2.6890 1_555 3_646 ? H6 H16C 3.0768 1_555 3_646 ? H12A H12A 3.5297 1_555 2_556 ? H12A H12C 2.8589 1_555 2_556 ? H12A H13A 3.9328 1_555 2_556 ? H12A H13B 3.6646 1_555 2_556 ? H12B H13B 3.5670 1_555 2_556 ? H12B H15C 3.8442 1_555 4_554 ? H12C H12C 2.8702 1_555 2_556 ? H12C H13A 2.8375 1_555 2_556 ? H12C H13B 2.9098 1_555 2_556 ? H12C H13C 3.9448 1_555 2_556 ? H13A H15B 3.4628 1_555 3_546 ? H13A H16C 3.9308 1_555 3_546 ? H13B H15B 3.1179 1_555 3_546 ? H13B H15C 3.4810 1_555 3_546 ? H13B H16B 2.9593 1_555 3_546 ? H13B H16C 2.5712 1_555 3_546 ? H13C H15B 3.0950 1_555 3_546 ? H13C H15C 3.9700 1_555 3_546 ? H13C H16B 3.5002 1_555 3_546 ? H13C H16C 2.6968 1_555 3_546 ? H14A H15A 3.3030 1_555 2_557 ? H14A H15B 3.5966 1_555 2_557 ? H14A H16B 3.8932 1_555 3_546 ? H14A H16C 2.9087 1_555 3_546 ? H14B H14B 3.7963 1_555 2_557 ? H14B H14C 3.0302 1_555 2_557 ? H14B H15A 2.5036 1_555 2_557 ? H14B H15B 3.3995 1_555 2_557 ? H14B H15C 3.6997 1_555 2_557 ? H14B H16A 3.8432 1_555 3_546 ? H14B H16B 3.6921 1_555 3_546 ? H14B H16C 3.0353 1_555 3_546 ? H14C H14C 2.9584 1_555 2_557 ? H14C H15A 2.8622 1_555 2_557 ? H14C H15B 3.3371 1_555 2_557 ? H15A H16A 3.9703 1_555 4_555 ? H15C H16A 3.7483 1_555 4_555 ?