data_global _journal_name_full 'Dalton Trans.' _journal_coden_Cambridge 0222 _publ_contact_author_name 'Guido Pampaloni' _publ_contact_author_address ; via Risorginmento 35 Pisa 56126 ; _publ_contact_author_email pampa@dcci.unipi.it loop_ _publ_author_name G.Pampaloni A.Boni F.Marchetti S.Zacchini # Attachment '- Ru lactone Me2 10a.CIF' data_10a _database_code_depnum_ccdc_archive 'CCDC 781673' #TrackingRef '- Ru lactone Me2 10a.CIF' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C19 H18 O4 Ru2' _chemical_formula_weight 512.47 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' 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 P2(1)2(1)2(1) 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' _cell_length_a 9.9279(16) _cell_length_b 11.5719(18) _cell_length_c 15.274(2) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 1754.8(5) _cell_formula_units_Z 4 _cell_measurement_temperature 295(2) _cell_measurement_reflns_used 8325 _cell_measurement_theta_min 2.208 _cell_measurement_theta_max 27.734 _exptl_crystal_description prism _exptl_crystal_colour pale-orange _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.21 _exptl_crystal_size_min 0.16 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.940 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1008 _exptl_absorpt_coefficient_mu 1.741 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.6700 _exptl_absorpt_correction_T_max 0.7680 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 295(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 18166 _diffrn_reflns_av_R_equivalents 0.0349 _diffrn_reflns_av_sigmaI/netI 0.0241 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_theta_min 2.21 _diffrn_reflns_theta_max 26.00 _reflns_number_total 3457 _reflns_number_gt 3334 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0541P)^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 -0.01(5) _refine_ls_number_reflns 3457 _refine_ls_number_parameters 234 _refine_ls_number_restraints 98 _refine_ls_R_factor_all 0.0306 _refine_ls_R_factor_gt 0.0296 _refine_ls_wR_factor_ref 0.0774 _refine_ls_wR_factor_gt 0.0768 _refine_ls_goodness_of_fit_ref 1.090 _refine_ls_restrained_S_all 1.103 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group C1 C 0.0079(5) 0.3699(5) 0.0774(4) 0.0478(12) Uani 1 1 d U . . H1 H -0.0799 0.3643 0.0981 0.057 Uiso 1 1 calc R . . C2 C 0.0574(5) 0.3150(5) 0.0054(3) 0.0458(12) Uani 1 1 d U . . H2 H 0.0093 0.2663 -0.0316 0.055 Uiso 1 1 calc R . . C3 C 0.1946(6) 0.3450(5) -0.0031(3) 0.0446(11) Uani 1 1 d U . . H3 H 0.2534 0.3183 -0.0460 0.053 Uiso 1 1 calc R . . C4 C 0.2262(6) 0.4217(4) 0.0640(3) 0.0450(12) Uani 1 1 d U . . H4 H 0.3092 0.4569 0.0731 0.054 Uiso 1 1 calc R . . C5 C 0.1109(6) 0.4364(5) 0.1152(3) 0.0478(12) Uani 1 1 d U . . H5 H 0.1037 0.4819 0.1651 0.057 Uiso 1 1 calc R . . C6 C 0.0230(7) 0.2662(7) 0.3827(4) 0.0729(18) Uani 1 1 d U . . H6 H -0.0664 0.2594 0.3653 0.087 Uiso 1 1 calc R . . C7 C 0.1096(9) 0.3634(7) 0.3687(4) 0.080(2) Uani 1 1 d U . . H7 H 0.0866 0.4315 0.3400 0.096 Uiso 1 1 calc R . . C8 C 0.2339(8) 0.3382(6) 0.4056(4) 0.0650(16) Uani 1 1 d U . . H8 H 0.3081 0.3872 0.4067 0.078 Uiso 1 1 calc R . . C9 C 0.2286(6) 0.2272(5) 0.4405(3) 0.0543(14) Uani 1 1 d U . . H9 H 0.2988 0.1882 0.4680 0.065 Uiso 1 1 calc R . . C10 C 0.0978(7) 0.1852(6) 0.4265(4) 0.0623(16) Uani 1 1 d U . . H10 H 0.0665 0.1132 0.4444 0.075 Uiso 1 1 calc R . . C11 C 0.0501(5) 0.1695(4) 0.2110(3) 0.0385(11) Uani 1 1 d . . . C12 C 0.2073(6) 0.1002(4) 0.0769(3) 0.0453(13) Uani 1 1 d . . . C13 C 0.3395(4) 0.2385(4) 0.1977(3) 0.0319(9) Uani 1 1 d DU . . H13 H 0.401(4) 0.301(3) 0.199(3) 0.038 Uiso 1 1 d D . . C14 C 0.3757(5) 0.1387(4) 0.2444(3) 0.0331(9) Uani 1 1 d U . . C15 C 0.2868(5) 0.0464(4) 0.2617(3) 0.0342(10) Uani 1 1 d DU . . H15 H 0.226(4) 0.003(4) 0.227(3) 0.041 Uiso 1 1 d D . . C16 C 0.3532(5) -0.0260(4) 0.3295(3) 0.0393(11) Uani 1 1 d U . . C17 C 0.5072(5) 0.1191(5) 0.2941(3) 0.0426(11) Uani 1 1 d U . . C18 C 0.5631(6) 0.2163(6) 0.3475(4) 0.0583(15) Uani 1 1 d U . . H18A H 0.4978 0.2397 0.3903 0.088 Uiso 1 1 calc R . . H18B H 0.5836 0.2803 0.3099 0.088 Uiso 1 1 calc R . . H18C H 0.6437 0.1911 0.3766 0.088 Uiso 1 1 calc R . . C19 C 0.6093(6) 0.0717(6) 0.2296(4) 0.0584(16) Uani 1 1 d U . . H19A H 0.6521 0.1346 0.1995 0.088 Uiso 1 1 calc R . . H19B H 0.5645 0.0229 0.1880 0.088 Uiso 1 1 calc R . . H19C H 0.6760 0.0276 0.2605 0.088 Uiso 1 1 calc R . . O1 O 0.3178(4) -0.1173(3) 0.3597(2) 0.0581(10) Uani 1 1 d . . . O2 O 0.4720(4) 0.0227(4) 0.3535(2) 0.0483(9) Uani 1 1 d . . . O11 O -0.0594(4) 0.1288(4) 0.2102(3) 0.0595(10) Uani 1 1 d . . . O12 O 0.2258(5) 0.0131(4) 0.0466(3) 0.0760(15) Uani 1 1 d . . . Ru2 Ru 0.17259(3) 0.24805(3) 0.12092(2) 0.02925(11) Uani 1 1 d . . . Ru1 Ru 0.19269(4) 0.21088(3) 0.29856(2) 0.03150(11) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C1 0.036(2) 0.049(3) 0.058(3) 0.011(2) -0.005(2) 0.011(2) C2 0.045(3) 0.047(3) 0.046(3) 0.003(2) -0.014(2) 0.003(2) C3 0.050(3) 0.052(3) 0.031(2) 0.0088(19) -0.002(2) 0.005(3) C4 0.048(3) 0.038(2) 0.048(3) 0.011(2) -0.009(2) -0.003(2) C5 0.058(3) 0.039(3) 0.047(3) 0.003(2) -0.010(2) 0.008(2) C6 0.070(4) 0.096(5) 0.053(3) -0.016(3) 0.017(3) 0.026(3) C7 0.127(5) 0.063(4) 0.050(3) 0.002(3) 0.028(4) 0.046(4) C8 0.100(4) 0.052(3) 0.044(3) -0.015(3) 0.024(3) -0.014(3) C9 0.079(3) 0.053(3) 0.031(2) -0.006(2) 0.006(2) -0.003(3) C10 0.085(4) 0.061(4) 0.042(3) -0.008(3) 0.023(3) -0.009(3) C11 0.039(3) 0.034(2) 0.042(3) 0.005(2) 0.002(2) -0.001(2) C12 0.061(4) 0.041(3) 0.035(2) -0.002(2) -0.003(2) 0.000(3) C13 0.0315(19) 0.036(2) 0.0279(18) 0.0022(18) -0.0006(17) 0.0004(18) C14 0.030(2) 0.040(2) 0.0290(19) -0.0009(18) -0.0001(17) 0.0056(18) C15 0.033(2) 0.035(2) 0.035(2) -0.0025(18) 0.0037(18) 0.0036(18) C16 0.043(3) 0.037(2) 0.038(2) 0.004(2) 0.013(2) 0.008(2) C17 0.031(2) 0.059(3) 0.038(2) 0.011(2) -0.004(2) 0.003(2) C18 0.045(3) 0.078(4) 0.052(3) 0.005(3) -0.015(2) -0.003(3) C19 0.038(3) 0.087(5) 0.050(3) 0.022(3) 0.007(2) 0.019(3) O1 0.066(3) 0.048(2) 0.060(2) 0.0213(18) 0.011(2) 0.009(2) O2 0.041(2) 0.063(2) 0.0409(19) 0.0191(18) -0.0011(15) 0.0043(18) O11 0.040(2) 0.066(2) 0.073(3) 0.013(2) -0.001(2) -0.0145(19) O12 0.136(5) 0.044(2) 0.049(2) -0.017(2) 0.006(3) 0.016(3) Ru2 0.02941(17) 0.03007(18) 0.02826(17) -0.00165(14) -0.00246(13) 0.00118(15) Ru1 0.03575(19) 0.03054(18) 0.02820(17) -0.00027(14) 0.00440(15) 0.00242(15) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag C1 C2 1.361(7) . ? C1 C5 1.404(8) . ? C1 Ru2 2.259(5) . ? C1 H1 0.9300 . ? C2 C3 1.412(7) . ? C2 Ru2 2.241(5) . ? C2 H2 0.9300 . ? C3 C4 1.391(7) . ? C3 Ru2 2.213(5) . ? C3 H3 0.9300 . ? C4 C5 1.397(7) . ? C4 Ru2 2.253(5) . ? C4 H4 0.9300 . ? C5 Ru2 2.266(5) . ? C5 H5 0.9300 . ? C6 C10 1.371(9) . ? C6 C7 1.431(11) . ? C6 Ru1 2.213(6) . ? C6 H6 0.9300 . ? C7 C8 1.387(11) . ? C7 Ru1 2.224(6) . ? C7 H7 0.9300 . ? C8 C9 1.392(9) . ? C8 Ru1 2.238(6) . ? C8 H8 0.9300 . ? C9 C10 1.403(9) . ? C9 Ru1 2.205(5) . ? C9 H9 0.9300 . ? C10 Ru1 2.190(5) . ? C10 H10 0.9300 . ? C11 O11 1.186(6) . ? C11 Ru1 2.005(5) . ? C11 Ru2 2.049(5) . ? C12 O12 1.124(6) . ? C12 Ru2 1.871(5) . ? C13 C14 1.404(6) . ? C13 Ru2 2.032(4) . ? C13 Ru1 2.145(4) . ? C13 H13 0.953(10) . ? C14 C15 1.411(7) . ? C14 C17 1.527(6) . ? C14 Ru1 2.164(5) . ? C15 C16 1.487(7) . ? C15 Ru1 2.194(4) . ? C15 H15 0.945(10) . ? C16 O1 1.205(6) . ? C16 O2 1.358(6) . ? C17 O2 1.479(6) . ? C17 C18 1.496(8) . ? C17 C19 1.516(7) . ? C18 H18A 0.9600 . ? C18 H18B 0.9600 . ? C18 H18C 0.9600 . ? C19 H19A 0.9600 . ? C19 H19B 0.9600 . ? C19 H19C 0.9600 . ? Ru2 Ru1 2.7544(6) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C2 C1 C5 109.0(5) . . ? C2 C1 Ru2 71.6(3) . . ? C5 C1 Ru2 72.2(3) . . ? C2 C1 H1 125.5 . . ? C5 C1 H1 125.5 . . ? Ru2 C1 H1 122.3 . . ? C1 C2 C3 108.0(5) . . ? C1 C2 Ru2 73.1(3) . . ? C3 C2 Ru2 70.5(3) . . ? C1 C2 H2 126.0 . . ? C3 C2 H2 126.0 . . ? Ru2 C2 H2 122.1 . . ? C4 C3 C2 107.8(5) . . ? C4 C3 Ru2 73.4(3) . . ? C2 C3 Ru2 72.6(3) . . ? C4 C3 H3 126.1 . . ? C2 C3 H3 126.1 . . ? Ru2 C3 H3 119.7 . . ? C3 C4 C5 107.8(5) . . ? C3 C4 Ru2 70.3(3) . . ? C5 C4 Ru2 72.5(3) . . ? C3 C4 H4 126.1 . . ? C5 C4 H4 126.1 . . ? Ru2 C4 H4 122.8 . . ? C4 C5 C1 107.4(5) . . ? C4 C5 Ru2 71.5(3) . . ? C1 C5 Ru2 71.7(3) . . ? C4 C5 H5 126.3 . . ? C1 C5 H5 126.3 . . ? Ru2 C5 H5 122.2 . . ? C10 C6 C7 106.6(6) . . ? C10 C6 Ru1 71.0(3) . . ? C7 C6 Ru1 71.6(3) . . ? C10 C6 H6 126.7 . . ? C7 C6 H6 126.7 . . ? Ru1 C6 H6 122.5 . . ? C8 C7 C6 108.0(6) . . ? C8 C7 Ru1 72.5(4) . . ? C6 C7 Ru1 70.8(4) . . ? C8 C7 H7 126.0 . . ? C6 C7 H7 126.0 . . ? Ru1 C7 H7 122.4 . . ? C7 C8 C9 108.4(7) . . ? C7 C8 Ru1 71.3(4) . . ? C9 C8 Ru1 70.5(3) . . ? C7 C8 H8 125.8 . . ? C9 C8 H8 125.8 . . ? Ru1 C8 H8 124.1 . . ? C8 C9 C10 107.2(6) . . ? C8 C9 Ru1 73.0(3) . . ? C10 C9 Ru1 70.8(3) . . ? C8 C9 H9 126.4 . . ? C10 C9 H9 126.4 . . ? Ru1 C9 H9 121.5 . . ? C6 C10 C9 109.8(6) . . ? C6 C10 Ru1 72.8(3) . . ? C9 C10 Ru1 72.0(3) . . ? C6 C10 H10 125.1 . . ? C9 C10 H10 125.1 . . ? Ru1 C10 H10 121.8 . . ? O11 C11 Ru1 138.6(4) . . ? O11 C11 Ru2 135.5(4) . . ? Ru1 C11 Ru2 85.60(18) . . ? O12 C12 Ru2 176.6(5) . . ? C14 C13 Ru2 123.2(3) . . ? C14 C13 Ru1 71.7(3) . . ? Ru2 C13 Ru1 82.46(15) . . ? C14 C13 H13 117(3) . . ? Ru2 C13 H13 120(3) . . ? Ru1 C13 H13 122(3) . . ? C13 C14 C15 123.8(4) . . ? C13 C14 C17 126.5(4) . . ? C15 C14 C17 109.2(4) . . ? C13 C14 Ru1 70.2(3) . . ? C15 C14 Ru1 72.3(3) . . ? C17 C14 Ru1 125.8(3) . . ? C14 C15 C16 106.3(4) . . ? C14 C15 Ru1 70.0(3) . . ? C16 C15 Ru1 119.9(3) . . ? C14 C15 H15 134(3) . . ? C16 C15 H15 112(3) . . ? Ru1 C15 H15 110(3) . . ? O1 C16 O2 120.9(5) . . ? O1 C16 C15 129.2(5) . . ? O2 C16 C15 109.8(4) . . ? O2 C17 C18 108.7(4) . . ? O2 C17 C19 106.5(4) . . ? C18 C17 C19 112.2(5) . . ? O2 C17 C14 102.4(4) . . ? C18 C17 C14 118.4(5) . . ? C19 C17 C14 107.6(4) . . ? C17 C18 H18A 109.5 . . ? C17 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? C17 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? C17 C19 H19A 109.5 . . ? C17 C19 H19B 109.5 . . ? H19A C19 H19B 109.5 . . ? C17 C19 H19C 109.5 . . ? H19A C19 H19C 109.5 . . ? H19B C19 H19C 109.5 . . ? C16 O2 C17 110.6(3) . . ? C12 Ru2 C13 90.4(2) . . ? C12 Ru2 C11 86.8(2) . . ? C13 Ru2 C11 94.12(19) . . ? C12 Ru2 C3 97.9(2) . . ? C13 Ru2 C3 116.17(19) . . ? C11 Ru2 C3 149.2(2) . . ? C12 Ru2 C2 97.3(2) . . ? C13 Ru2 C2 152.74(19) . . ? C11 Ru2 C2 112.3(2) . . ? C3 Ru2 C2 36.95(19) . . ? C12 Ru2 C4 129.3(2) . . ? C13 Ru2 C4 94.54(19) . . ? C11 Ru2 C4 142.7(2) . . ? C3 Ru2 C4 36.29(19) . . ? C2 Ru2 C4 60.52(19) . . ? C12 Ru2 C1 126.8(2) . . ? C13 Ru2 C1 142.5(2) . . ? C11 Ru2 C1 92.6(2) . . ? C3 Ru2 C1 60.2(2) . . ? C2 Ru2 C1 35.21(19) . . ? C4 Ru2 C1 60.0(2) . . ? C12 Ru2 C5 156.33(19) . . ? C13 Ru2 C5 107.17(19) . . ? C11 Ru2 C5 107.0(2) . . ? C3 Ru2 C5 60.4(2) . . ? C2 Ru2 C5 59.92(19) . . ? C4 Ru2 C5 36.00(19) . . ? C1 Ru2 C5 36.1(2) . . ? C12 Ru2 Ru1 101.41(14) . . ? C13 Ru2 Ru1 50.53(12) . . ? C11 Ru2 Ru1 46.52(14) . . ? C3 Ru2 Ru1 156.28(14) . . ? C2 Ru2 Ru1 150.07(14) . . ? C4 Ru2 Ru1 120.17(13) . . ? C1 Ru2 Ru1 116.11(14) . . ? C5 Ru2 Ru1 102.01(14) . . ? C11 Ru1 C13 92.07(18) . . ? C11 Ru1 C14 104.23(18) . . ? C13 Ru1 C14 38.03(16) . . ? C11 Ru1 C10 105.0(2) . . ? C13 Ru1 C10 162.5(2) . . ? C14 Ru1 C10 130.5(2) . . ? C11 Ru1 C15 85.54(19) . . ? C13 Ru1 C15 69.82(17) . . ? C14 Ru1 C15 37.76(17) . . ? C10 Ru1 C15 107.1(2) . . ? C11 Ru1 C9 142.2(2) . . ? C13 Ru1 C9 125.7(2) . . ? C14 Ru1 C9 105.8(2) . . ? C10 Ru1 C9 37.2(2) . . ? C15 Ru1 C9 104.95(19) . . ? C11 Ru1 C6 85.3(3) . . ? C13 Ru1 C6 153.0(3) . . ? C14 Ru1 C6 166.6(2) . . ? C10 Ru1 C6 36.3(2) . . ? C15 Ru1 C6 136.4(3) . . ? C9 Ru1 C6 61.8(2) . . ? C11 Ru1 C7 104.4(3) . . ? C13 Ru1 C7 118.7(3) . . ? C14 Ru1 C7 143.3(3) . . ? C10 Ru1 C7 61.2(3) . . ? C15 Ru1 C7 166.0(2) . . ? C9 Ru1 C7 61.2(2) . . ? C6 Ru1 C7 37.6(3) . . ? C11 Ru1 C8 140.6(3) . . ? C13 Ru1 C8 107.6(2) . . ? C14 Ru1 C8 112.3(2) . . ? C10 Ru1 C8 61.1(2) . . ? C15 Ru1 C8 132.9(2) . . ? C9 Ru1 C8 36.5(2) . . ? C6 Ru1 C8 61.6(3) . . ? C7 Ru1 C8 36.2(3) . . ? C11 Ru1 Ru2 47.88(13) . . ? C13 Ru1 Ru2 47.01(11) . . ? C14 Ru1 Ru2 75.21(11) . . ? C10 Ru1 Ru2 150.4(2) . . ? C15 Ru1 Ru2 85.02(12) . . ? C9 Ru1 Ru2 165.19(15) . . ? C6 Ru1 Ru2 118.12(18) . . ? C7 Ru1 Ru2 108.90(18) . . ? C8 Ru1 Ru2 129.03(17) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C5 C1 C2 C3 0.7(6) . . . . ? Ru2 C1 C2 C3 -62.2(4) . . . . ? C5 C1 C2 Ru2 62.9(4) . . . . ? C1 C2 C3 C4 -1.5(6) . . . . ? Ru2 C2 C3 C4 -65.5(3) . . . . ? C1 C2 C3 Ru2 64.0(4) . . . . ? C2 C3 C4 C5 1.8(6) . . . . ? Ru2 C3 C4 C5 -63.2(4) . . . . ? C2 C3 C4 Ru2 65.0(3) . . . . ? C3 C4 C5 C1 -1.3(6) . . . . ? Ru2 C4 C5 C1 -63.1(4) . . . . ? C3 C4 C5 Ru2 61.8(3) . . . . ? C2 C1 C5 C4 0.4(6) . . . . ? Ru2 C1 C5 C4 63.0(4) . . . . ? C2 C1 C5 Ru2 -62.6(4) . . . . ? C10 C6 C7 C8 -0.6(7) . . . . ? Ru1 C6 C7 C8 -63.3(4) . . . . ? C10 C6 C7 Ru1 62.7(4) . . . . ? C6 C7 C8 C9 1.3(7) . . . . ? Ru1 C7 C8 C9 -61.0(4) . . . . ? C6 C7 C8 Ru1 62.3(4) . . . . ? C7 C8 C9 C10 -1.4(6) . . . . ? Ru1 C8 C9 C10 -63.0(3) . . . . ? C7 C8 C9 Ru1 61.5(4) . . . . ? C7 C6 C10 C9 -0.3(7) . . . . ? Ru1 C6 C10 C9 62.9(4) . . . . ? C7 C6 C10 Ru1 -63.2(4) . . . . ? C8 C9 C10 C6 1.1(6) . . . . ? Ru1 C9 C10 C6 -63.4(4) . . . . ? C8 C9 C10 Ru1 64.4(4) . . . . ? Ru2 C13 C14 C15 -16.7(6) . . . . ? Ru1 C13 C14 C15 50.9(4) . . . . ? Ru2 C13 C14 C17 171.9(4) . . . . ? Ru1 C13 C14 C17 -120.5(5) . . . . ? Ru2 C13 C14 Ru1 -67.6(3) . . . . ? C13 C14 C15 C16 -166.6(4) . . . . ? C17 C14 C15 C16 6.1(5) . . . . ? Ru1 C14 C15 C16 -116.5(3) . . . . ? C13 C14 C15 Ru1 -50.1(4) . . . . ? C17 C14 C15 Ru1 122.6(4) . . . . ? C14 C15 C16 O1 -174.8(5) . . . . ? Ru1 C15 C16 O1 109.3(6) . . . . ? C14 C15 C16 O2 2.2(5) . . . . ? Ru1 C15 C16 O2 -73.7(5) . . . . ? C13 C14 C17 O2 161.1(4) . . . . ? C15 C14 C17 O2 -11.4(5) . . . . ? Ru1 C14 C17 O2 70.2(5) . . . . ? C13 C14 C17 C18 41.6(7) . . . . ? C15 C14 C17 C18 -130.9(5) . . . . ? Ru1 C14 C17 C18 -49.3(6) . . . . ? C13 C14 C17 C19 -86.9(6) . . . . ? C15 C14 C17 C19 100.7(5) . . . . ? Ru1 C14 C17 C19 -177.7(4) . . . . ? O1 C16 O2 C17 167.4(5) . . . . ? C15 C16 O2 C17 -10.0(5) . . . . ? C18 C17 O2 C16 139.0(4) . . . . ? C19 C17 O2 C16 -99.9(5) . . . . ? C14 C17 O2 C16 12.9(5) . . . . ? O12 C12 Ru2 C13 -144(10) . . . . ? O12 C12 Ru2 C11 122(10) . . . . ? O12 C12 Ru2 C3 -27(10) . . . . ? O12 C12 Ru2 C2 10(10) . . . . ? O12 C12 Ru2 C4 -47(10) . . . . ? O12 C12 Ru2 C1 31(10) . . . . ? O12 C12 Ru2 C5 -5(10) . . . . ? O12 C12 Ru2 Ru1 167(10) . . . . ? C14 C13 Ru2 C12 -42.2(4) . . . . ? Ru1 C13 Ru2 C12 -104.50(19) . . . . ? C14 C13 Ru2 C11 44.7(4) . . . . ? Ru1 C13 Ru2 C11 -17.64(17) . . . . ? C14 C13 Ru2 C3 -141.2(4) . . . . ? Ru1 C13 Ru2 C3 156.47(17) . . . . ? C14 C13 Ru2 C2 -149.2(4) . . . . ? Ru1 C13 Ru2 C2 148.5(4) . . . . ? C14 C13 Ru2 C4 -171.7(4) . . . . ? Ru1 C13 Ru2 C4 126.00(17) . . . . ? C14 C13 Ru2 C1 144.4(4) . . . . ? Ru1 C13 Ru2 C1 82.1(3) . . . . ? C14 C13 Ru2 C5 153.9(4) . . . . ? Ru1 C13 Ru2 C5 91.58(19) . . . . ? C14 C13 Ru2 Ru1 62.3(3) . . . . ? O11 C11 Ru2 C12 -76.8(6) . . . . ? Ru1 C11 Ru2 C12 109.0(2) . . . . ? O11 C11 Ru2 C13 -167.0(6) . . . . ? Ru1 C11 Ru2 C13 18.80(18) . . . . ? O11 C11 Ru2 C3 23.3(8) . . . . ? Ru1 C11 Ru2 C3 -150.8(3) . . . . ? O11 C11 Ru2 C2 19.8(6) . . . . ? Ru1 C11 Ru2 C2 -154.39(18) . . . . ? O11 C11 Ru2 C4 90.0(7) . . . . ? Ru1 C11 Ru2 C4 -84.2(3) . . . . ? O11 C11 Ru2 C1 49.9(6) . . . . ? Ru1 C11 Ru2 C1 -124.3(2) . . . . ? O11 C11 Ru2 C5 83.6(6) . . . . ? Ru1 C11 Ru2 C5 -90.6(2) . . . . ? O11 C11 Ru2 Ru1 174.2(7) . . . . ? C4 C3 Ru2 C12 -153.0(3) . . . . ? C2 C3 Ru2 C12 91.7(4) . . . . ? C4 C3 Ru2 C13 -58.6(4) . . . . ? C2 C3 Ru2 C13 -174.0(3) . . . . ? C4 C3 Ru2 C11 109.8(4) . . . . ? C2 C3 Ru2 C11 -5.5(6) . . . . ? C4 C3 Ru2 C2 115.3(5) . . . . ? C2 C3 Ru2 C4 -115.3(5) . . . . ? C4 C3 Ru2 C1 78.9(3) . . . . ? C2 C3 Ru2 C1 -36.4(3) . . . . ? C4 C3 Ru2 C5 37.0(3) . . . . ? C2 C3 Ru2 C5 -78.3(3) . . . . ? C4 C3 Ru2 Ru1 -8.6(6) . . . . ? C2 C3 Ru2 Ru1 -123.9(4) . . . . ? C1 C2 Ru2 C12 149.8(4) . . . . ? C3 C2 Ru2 C12 -93.5(4) . . . . ? C1 C2 Ru2 C13 -104.8(5) . . . . ? C3 C2 Ru2 C13 11.9(6) . . . . ? C1 C2 Ru2 C11 60.3(4) . . . . ? C3 C2 Ru2 C11 177.0(3) . . . . ? C1 C2 Ru2 C3 -116.7(5) . . . . ? C1 C2 Ru2 C4 -78.8(4) . . . . ? C3 C2 Ru2 C4 37.9(3) . . . . ? C3 C2 Ru2 C1 116.7(5) . . . . ? C1 C2 Ru2 C5 -37.1(3) . . . . ? C3 C2 Ru2 C5 79.6(4) . . . . ? C1 C2 Ru2 Ru1 21.3(5) . . . . ? C3 C2 Ru2 Ru1 138.0(3) . . . . ? C3 C4 Ru2 C12 35.5(4) . . . . ? C5 C4 Ru2 C12 152.5(3) . . . . ? C3 C4 Ru2 C13 129.8(3) . . . . ? C5 C4 Ru2 C13 -113.2(3) . . . . ? C3 C4 Ru2 C11 -127.4(4) . . . . ? C5 C4 Ru2 C11 -10.4(5) . . . . ? C5 C4 Ru2 C3 117.0(4) . . . . ? C3 C4 Ru2 C2 -38.6(3) . . . . ? C5 C4 Ru2 C2 78.4(3) . . . . ? C3 C4 Ru2 C1 -79.4(3) . . . . ? C5 C4 Ru2 C1 37.6(3) . . . . ? C3 C4 Ru2 C5 -117.0(4) . . . . ? C3 C4 Ru2 Ru1 176.0(3) . . . . ? C5 C4 Ru2 Ru1 -67.0(3) . . . . ? C2 C1 Ru2 C12 -38.5(4) . . . . ? C5 C1 Ru2 C12 -156.3(3) . . . . ? C2 C1 Ru2 C13 133.3(4) . . . . ? C5 C1 Ru2 C13 15.5(5) . . . . ? C2 C1 Ru2 C11 -126.5(3) . . . . ? C5 C1 Ru2 C11 115.7(3) . . . . ? C2 C1 Ru2 C3 38.2(3) . . . . ? C5 C1 Ru2 C3 -79.6(4) . . . . ? C5 C1 Ru2 C2 -117.8(5) . . . . ? C2 C1 Ru2 C4 80.3(4) . . . . ? C5 C1 Ru2 C4 -37.5(3) . . . . ? C2 C1 Ru2 C5 117.8(5) . . . . ? C2 C1 Ru2 Ru1 -168.3(3) . . . . ? C5 C1 Ru2 Ru1 73.8(3) . . . . ? C4 C5 Ru2 C12 -62.9(7) . . . . ? C1 C5 Ru2 C12 53.4(7) . . . . ? C4 C5 Ru2 C13 73.5(3) . . . . ? C1 C5 Ru2 C13 -170.2(3) . . . . ? C4 C5 Ru2 C11 173.4(3) . . . . ? C1 C5 Ru2 C11 -70.2(4) . . . . ? C4 C5 Ru2 C3 -37.3(3) . . . . ? C1 C5 Ru2 C3 79.0(4) . . . . ? C4 C5 Ru2 C2 -80.2(3) . . . . ? C1 C5 Ru2 C2 36.1(3) . . . . ? C1 C5 Ru2 C4 116.3(4) . . . . ? C4 C5 Ru2 C1 -116.3(4) . . . . ? C4 C5 Ru2 Ru1 125.6(3) . . . . ? C1 C5 Ru2 Ru1 -118.1(3) . . . . ? O11 C11 Ru1 C13 168.4(7) . . . . ? Ru2 C11 Ru1 C13 -17.75(17) . . . . ? O11 C11 Ru1 C14 131.9(6) . . . . ? Ru2 C11 Ru1 C14 -54.2(2) . . . . ? O11 C11 Ru1 C10 -7.7(7) . . . . ? Ru2 C11 Ru1 C10 166.1(2) . . . . ? O11 C11 Ru1 C15 98.9(6) . . . . ? Ru2 C11 Ru1 C15 -87.32(18) . . . . ? O11 C11 Ru1 C9 -9.9(8) . . . . ? Ru2 C11 Ru1 C9 163.9(3) . . . . ? O11 C11 Ru1 C6 -38.5(6) . . . . ? Ru2 C11 Ru1 C6 135.3(3) . . . . ? O11 C11 Ru1 C7 -71.2(7) . . . . ? Ru2 C11 Ru1 C7 102.6(2) . . . . ? O11 C11 Ru1 C8 -70.1(7) . . . . ? Ru2 C11 Ru1 C8 103.7(3) . . . . ? O11 C11 Ru1 Ru2 -173.8(7) . . . . ? C14 C13 Ru1 C11 -110.7(3) . . . . ? Ru2 C13 Ru1 C11 18.01(18) . . . . ? Ru2 C13 Ru1 C14 128.7(3) . . . . ? C14 C13 Ru1 C10 56.8(8) . . . . ? Ru2 C13 Ru1 C10 -174.5(7) . . . . ? C14 C13 Ru1 C15 -26.2(3) . . . . ? Ru2 C13 Ru1 C15 102.49(19) . . . . ? C14 C13 Ru1 C9 68.1(3) . . . . ? Ru2 C13 Ru1 C9 -163.25(19) . . . . ? C14 C13 Ru1 C6 165.5(5) . . . . ? Ru2 C13 Ru1 C6 -65.8(5) . . . . ? C14 C13 Ru1 C7 141.6(3) . . . . ? Ru2 C13 Ru1 C7 -89.7(3) . . . . ? C14 C13 Ru1 C8 103.9(3) . . . . ? Ru2 C13 Ru1 C8 -127.4(2) . . . . ? C14 C13 Ru1 Ru2 -128.7(3) . . . . ? C13 C14 Ru1 C11 74.7(3) . . . . ? C15 C14 Ru1 C11 -62.7(3) . . . . ? C17 C14 Ru1 C11 -164.0(4) . . . . ? C15 C14 Ru1 C13 -137.4(4) . . . . ? C17 C14 Ru1 C13 121.3(5) . . . . ? C13 C14 Ru1 C10 -160.7(3) . . . . ? C15 C14 Ru1 C10 61.9(4) . . . . ? C17 C14 Ru1 C10 -39.3(5) . . . . ? C13 C14 Ru1 C15 137.4(4) . . . . ? C17 C14 Ru1 C15 -101.3(5) . . . . ? C13 C14 Ru1 C9 -128.5(3) . . . . ? C15 C14 Ru1 C9 94.1(3) . . . . ? C17 C14 Ru1 C9 -7.2(5) . . . . ? C13 C14 Ru1 C6 -150.8(11) . . . . ? C15 C14 Ru1 C6 71.8(11) . . . . ? C17 C14 Ru1 C6 -29.5(13) . . . . ? C13 C14 Ru1 C7 -65.7(4) . . . . ? C15 C14 Ru1 C7 156.9(4) . . . . ? C17 C14 Ru1 C7 55.6(6) . . . . ? C13 C14 Ru1 C8 -90.4(3) . . . . ? C15 C14 Ru1 C8 132.2(3) . . . . ? C17 C14 Ru1 C8 31.0(5) . . . . ? C13 C14 Ru1 Ru2 36.2(2) . . . . ? C15 C14 Ru1 Ru2 -101.2(2) . . . . ? C17 C14 Ru1 Ru2 157.5(4) . . . . ? C6 C10 Ru1 C11 -59.5(5) . . . . ? C9 C10 Ru1 C11 -177.8(3) . . . . ? C6 C10 Ru1 C13 133.4(8) . . . . ? C9 C10 Ru1 C13 15.2(9) . . . . ? C6 C10 Ru1 C14 176.1(4) . . . . ? C9 C10 Ru1 C14 57.9(4) . . . . ? C6 C10 Ru1 C15 -149.4(4) . . . . ? C9 C10 Ru1 C15 92.3(4) . . . . ? C6 C10 Ru1 C9 118.2(6) . . . . ? C9 C10 Ru1 C6 -118.2(6) . . . . ? C6 C10 Ru1 C7 38.9(5) . . . . ? C9 C10 Ru1 C7 -79.3(4) . . . . ? C6 C10 Ru1 C8 80.5(5) . . . . ? C9 C10 Ru1 C8 -37.7(4) . . . . ? C6 C10 Ru1 Ru2 -38.4(6) . . . . ? C9 C10 Ru1 Ru2 -156.7(3) . . . . ? C14 C15 Ru1 C11 120.2(3) . . . . ? C16 C15 Ru1 C11 -142.1(4) . . . . ? C14 C15 Ru1 C13 26.4(2) . . . . ? C16 C15 Ru1 C13 124.1(4) . . . . ? C16 C15 Ru1 C14 97.7(5) . . . . ? C14 C15 Ru1 C10 -135.4(3) . . . . ? C16 C15 Ru1 C10 -37.7(4) . . . . ? C14 C15 Ru1 C9 -96.7(3) . . . . ? C16 C15 Ru1 C9 1.0(4) . . . . ? C14 C15 Ru1 C6 -161.3(3) . . . . ? C16 C15 Ru1 C6 -63.6(5) . . . . ? C14 C15 Ru1 C7 -103.6(12) . . . . ? C16 C15 Ru1 C7 -5.9(13) . . . . ? C14 C15 Ru1 C8 -69.3(4) . . . . ? C16 C15 Ru1 C8 28.4(5) . . . . ? C14 C15 Ru1 Ru2 72.2(2) . . . . ? C16 C15 Ru1 Ru2 169.9(4) . . . . ? C8 C9 Ru1 C11 -112.2(5) . . . . ? C10 C9 Ru1 C11 3.5(5) . . . . ? C8 C9 Ru1 C13 69.8(5) . . . . ? C10 C9 Ru1 C13 -174.4(4) . . . . ? C8 C9 Ru1 C14 106.3(4) . . . . ? C10 C9 Ru1 C14 -138.0(4) . . . . ? C8 C9 Ru1 C10 -115.7(6) . . . . ? C8 C9 Ru1 C15 145.5(4) . . . . ? C10 C9 Ru1 C15 -98.8(4) . . . . ? C8 C9 Ru1 C6 -79.5(5) . . . . ? C10 C9 Ru1 C6 36.3(4) . . . . ? C8 C9 Ru1 C7 -36.4(4) . . . . ? C10 C9 Ru1 C7 79.3(5) . . . . ? C10 C9 Ru1 C8 115.7(6) . . . . ? C8 C9 Ru1 Ru2 14.3(9) . . . . ? C10 C9 Ru1 Ru2 130.0(6) . . . . ? C10 C6 Ru1 C11 123.4(5) . . . . ? C7 C6 Ru1 C11 -121.0(4) . . . . ? C10 C6 Ru1 C13 -151.2(4) . . . . ? C7 C6 Ru1 C13 -35.6(7) . . . . ? C10 C6 Ru1 C14 -12.7(14) . . . . ? C7 C6 Ru1 C14 102.9(11) . . . . ? C7 C6 Ru1 C10 115.7(6) . . . . ? C10 C6 Ru1 C15 44.8(6) . . . . ? C7 C6 Ru1 C15 160.5(4) . . . . ? C10 C6 Ru1 C9 -37.2(4) . . . . ? C7 C6 Ru1 C9 78.4(4) . . . . ? C10 C6 Ru1 C7 -115.7(6) . . . . ? C10 C6 Ru1 C8 -78.9(4) . . . . ? C7 C6 Ru1 C8 36.8(4) . . . . ? C10 C6 Ru1 Ru2 159.6(3) . . . . ? C7 C6 Ru1 Ru2 -84.7(4) . . . . ? C8 C7 Ru1 C11 178.9(4) . . . . ? C6 C7 Ru1 C11 61.9(4) . . . . ? C8 C7 Ru1 C13 -80.6(4) . . . . ? C6 C7 Ru1 C13 162.5(4) . . . . ? C8 C7 Ru1 C14 -40.8(6) . . . . ? C6 C7 Ru1 C14 -157.7(4) . . . . ? C8 C7 Ru1 C10 79.4(4) . . . . ? C6 C7 Ru1 C10 -37.5(4) . . . . ? C8 C7 Ru1 C15 44.3(14) . . . . ? C6 C7 Ru1 C15 -72.6(13) . . . . ? C8 C7 Ru1 C9 36.7(4) . . . . ? C6 C7 Ru1 C9 -80.2(4) . . . . ? C8 C7 Ru1 C6 116.9(6) . . . . ? C6 C7 Ru1 C8 -116.9(6) . . . . ? C8 C7 Ru1 Ru2 -131.2(3) . . . . ? C6 C7 Ru1 Ru2 111.8(4) . . . . ? C7 C8 Ru1 C11 -1.8(6) . . . . ? C9 C8 Ru1 C11 116.6(5) . . . . ? C7 C8 Ru1 C13 114.8(4) . . . . ? C9 C8 Ru1 C13 -126.9(4) . . . . ? C7 C8 Ru1 C14 155.0(4) . . . . ? C9 C8 Ru1 C14 -86.6(4) . . . . ? C7 C8 Ru1 C10 -79.8(5) . . . . ? C9 C8 Ru1 C10 38.5(4) . . . . ? C7 C8 Ru1 C15 -166.7(4) . . . . ? C9 C8 Ru1 C15 -48.4(5) . . . . ? C7 C8 Ru1 C9 -118.3(6) . . . . ? C7 C8 Ru1 C6 -38.2(4) . . . . ? C9 C8 Ru1 C6 80.1(4) . . . . ? C9 C8 Ru1 C7 118.3(6) . . . . ? C7 C8 Ru1 Ru2 66.3(5) . . . . ? C9 C8 Ru1 Ru2 -175.3(3) . . . . ? C12 Ru2 Ru1 C11 -74.4(3) . . . . ? C13 Ru2 Ru1 C11 -155.4(2) . . . . ? C3 Ru2 Ru1 C11 141.6(4) . . . . ? C2 Ru2 Ru1 C11 53.3(4) . . . . ? C4 Ru2 Ru1 C11 135.7(3) . . . . ? C1 Ru2 Ru1 C11 66.8(3) . . . . ? C5 Ru2 Ru1 C11 102.1(2) . . . . ? C12 Ru2 Ru1 C13 81.0(2) . . . . ? C11 Ru2 Ru1 C13 155.4(2) . . . . ? C3 Ru2 Ru1 C13 -63.0(4) . . . . ? C2 Ru2 Ru1 C13 -151.4(3) . . . . ? C4 Ru2 Ru1 C13 -68.9(2) . . . . ? C1 Ru2 Ru1 C13 -137.9(2) . . . . ? C5 Ru2 Ru1 C13 -102.5(2) . . . . ? C12 Ru2 Ru1 C14 51.2(2) . . . . ? C13 Ru2 Ru1 C14 -29.8(2) . . . . ? C11 Ru2 Ru1 C14 125.6(2) . . . . ? C3 Ru2 Ru1 C14 -92.8(4) . . . . ? C2 Ru2 Ru1 C14 178.8(3) . . . . ? C4 Ru2 Ru1 C14 -98.7(2) . . . . ? C1 Ru2 Ru1 C14 -167.7(2) . . . . ? C5 Ru2 Ru1 C14 -132.3(2) . . . . ? C12 Ru2 Ru1 C10 -102.3(4) . . . . ? C13 Ru2 Ru1 C10 176.7(4) . . . . ? C11 Ru2 Ru1 C10 -28.0(4) . . . . ? C3 Ru2 Ru1 C10 113.7(5) . . . . ? C2 Ru2 Ru1 C10 25.3(5) . . . . ? C4 Ru2 Ru1 C10 107.8(4) . . . . ? C1 Ru2 Ru1 C10 38.8(4) . . . . ? C5 Ru2 Ru1 C10 74.2(4) . . . . ? C12 Ru2 Ru1 C15 14.1(2) . . . . ? C13 Ru2 Ru1 C15 -66.9(2) . . . . ? C11 Ru2 Ru1 C15 88.5(2) . . . . ? C3 Ru2 Ru1 C15 -129.9(4) . . . . ? C2 Ru2 Ru1 C15 141.7(3) . . . . ? C4 Ru2 Ru1 C15 -135.8(2) . . . . ? C1 Ru2 Ru1 C15 155.2(2) . . . . ? C5 Ru2 Ru1 C15 -169.38(19) . . . . ? C12 Ru2 Ru1 C9 147.2(7) . . . . ? C13 Ru2 Ru1 C9 66.2(7) . . . . ? C11 Ru2 Ru1 C9 -138.4(7) . . . . ? C3 Ru2 Ru1 C9 3.2(7) . . . . ? C2 Ru2 Ru1 C9 -85.1(7) . . . . ? C4 Ru2 Ru1 C9 -2.7(7) . . . . ? C1 Ru2 Ru1 C9 -71.6(7) . . . . ? C5 Ru2 Ru1 C9 -36.2(7) . . . . ? C12 Ru2 Ru1 C6 -127.0(3) . . . . ? C13 Ru2 Ru1 C6 152.0(3) . . . . ? C11 Ru2 Ru1 C6 -52.6(3) . . . . ? C3 Ru2 Ru1 C6 89.0(4) . . . . ? C2 Ru2 Ru1 C6 0.6(4) . . . . ? C4 Ru2 Ru1 C6 83.1(3) . . . . ? C1 Ru2 Ru1 C6 14.1(3) . . . . ? C5 Ru2 Ru1 C6 49.5(3) . . . . ? C12 Ru2 Ru1 C7 -167.0(3) . . . . ? C13 Ru2 Ru1 C7 112.0(3) . . . . ? C11 Ru2 Ru1 C7 -92.6(3) . . . . ? C3 Ru2 Ru1 C7 49.0(4) . . . . ? C2 Ru2 Ru1 C7 -39.3(4) . . . . ? C4 Ru2 Ru1 C7 43.1(3) . . . . ? C1 Ru2 Ru1 C7 -25.8(3) . . . . ? C5 Ru2 Ru1 C7 9.5(3) . . . . ? C12 Ru2 Ru1 C8 158.1(3) . . . . ? C13 Ru2 Ru1 C8 77.1(3) . . . . ? C11 Ru2 Ru1 C8 -127.5(3) . . . . ? C3 Ru2 Ru1 C8 14.1(4) . . . . ? C2 Ru2 Ru1 C8 -74.2(4) . . . . ? C4 Ru2 Ru1 C8 8.2(3) . . . . ? C1 Ru2 Ru1 C8 -60.7(3) . . . . ? C5 Ru2 Ru1 C8 -25.4(3) . . . . ? _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 0.878 _refine_diff_density_min -0.363 _refine_diff_density_rms 0.120 # Attachment '- [Ru furaniminium cation 11+.CIF' data_[11][BF4]*CH2Cl2 _database_code_depnum_ccdc_archive 'CCDC 781674' #TrackingRef '- [Ru furaniminium cation 11+.CIF' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C24 H30 B Cl2 F4 N O3 Ru2' _chemical_formula_weight 740.34 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 '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' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 '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 16.280(3) _cell_length_b 10.5976(18) _cell_length_c 16.662(3) _cell_angle_alpha 90.00 _cell_angle_beta 92.275(2) _cell_angle_gamma 90.00 _cell_volume 2872.5(9) _cell_formula_units_Z 4 _cell_measurement_temperature 295(2) _cell_measurement_reflns_used 8875 _cell_measurement_theta_min 2.278 _cell_measurement_theta_max 26.8915 _exptl_crystal_description prism _exptl_crystal_colour bright-orange _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.24 _exptl_crystal_size_min 0.21 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.712 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1472 _exptl_absorpt_coefficient_mu 1.290 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.7387 _exptl_absorpt_correction_T_max 0.7735 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 295(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 31061 _diffrn_reflns_av_R_equivalents 0.0444 _diffrn_reflns_av_sigmaI/netI 0.0327 _diffrn_reflns_limit_h_min -20 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_theta_min 1.72 _diffrn_reflns_theta_max 27.00 _reflns_number_total 6266 _reflns_number_gt 5129 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0867P)^2^+2.1791P] 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 6266 _refine_ls_number_parameters 344 _refine_ls_number_restraints 134 _refine_ls_R_factor_all 0.0576 _refine_ls_R_factor_gt 0.0477 _refine_ls_wR_factor_ref 0.1422 _refine_ls_wR_factor_gt 0.1343 _refine_ls_goodness_of_fit_ref 1.058 _refine_ls_restrained_S_all 1.139 _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 Ru1 Ru 0.54306(2) 0.84587(4) 0.20710(2) 0.04117(14) Uani 1 1 d . . . Ru2 Ru 0.51990(2) 1.01709(4) 0.32722(2) 0.04525(14) Uani 1 1 d . . . C1 C 0.6039(5) 0.7292(8) 0.1181(4) 0.0844(19) Uani 1 1 d U . . H1 H 0.6048 0.6416 0.1210 0.101 Uiso 1 1 calc R . . C2 C 0.6628(4) 0.8124(8) 0.1529(4) 0.0818(18) Uani 1 1 d U . . H2 H 0.7095 0.7891 0.1833 0.098 Uiso 1 1 calc R . . C3 C 0.6397(4) 0.9323(8) 0.1343(4) 0.0842(18) Uani 1 1 d U . . H3 H 0.6683 1.0049 0.1496 0.101 Uiso 1 1 calc R . . C4 C 0.5667(5) 0.9294(8) 0.0890(4) 0.0826(18) Uani 1 1 d U . . H4 H 0.5384 0.9998 0.0693 0.099 Uiso 1 1 calc R . . C5 C 0.5423(5) 0.8051(9) 0.0775(4) 0.0835(18) Uani 1 1 d U . . H5 H 0.4955 0.7767 0.0492 0.100 Uiso 1 1 calc R . . C6 C 0.6357(5) 1.1339(7) 0.3185(5) 0.0853(19) Uani 1 1 d U . . H6 H 0.6796 1.1088 0.2882 0.102 Uiso 1 1 calc R . . C7 C 0.6248(4) 1.1056(6) 0.3992(5) 0.0767(17) Uani 1 1 d U . . H7 H 0.6608 1.0596 0.4326 0.092 Uiso 1 1 calc R . . C8 C 0.5496(5) 1.1592(6) 0.4215(5) 0.0795(18) Uani 1 1 d U . . H8 H 0.5263 1.1529 0.4714 0.095 Uiso 1 1 calc R . . C9 C 0.5157(5) 1.2253(6) 0.3526(5) 0.0833(18) Uani 1 1 d U . . H9 H 0.4672 1.2716 0.3507 0.100 Uiso 1 1 calc R . . C10 C 0.5664(5) 1.2089(6) 0.2908(5) 0.0868(19) Uani 1 1 d U . . H10 H 0.5579 1.2408 0.2391 0.104 Uiso 1 1 calc R . . C11 C 0.4632(3) 0.9897(5) 0.2156(3) 0.0460(11) Uani 1 1 d . . . C12 C 0.4226(4) 0.9647(5) 0.3709(3) 0.0558(13) Uani 1 1 d . . . N1 N 0.3813(3) 0.5549(4) 0.1919(3) 0.0507(10) Uani 1 1 d . . . O2 O 0.4990(2) 0.5244(3) 0.2664(2) 0.0506(8) Uani 1 1 d . . . O11 O 0.4127(2) 1.0429(4) 0.1761(3) 0.0682(11) Uani 1 1 d . . . O12 O 0.3615(3) 0.9406(5) 0.3995(3) 0.0823(13) Uani 1 1 d . . . C13 C 0.5691(3) 0.8400(4) 0.3345(3) 0.0434(10) Uani 1 1 d DU . . H13 H 0.6216(16) 0.838(5) 0.361(3) 0.052 Uiso 1 1 d D . . C14 C 0.5264(3) 0.7299(4) 0.3125(3) 0.0403(9) Uani 1 1 d U . . C15 C 0.4511(3) 0.7305(4) 0.2653(3) 0.0401(9) Uani 1 1 d DU . . H15 H 0.4025(18) 0.776(4) 0.275(3) 0.048 Uiso 1 1 d D . . C16 C 0.4404(3) 0.6022(5) 0.2386(3) 0.0440(10) Uani 1 1 d U . . C17 C 0.5555(3) 0.5946(4) 0.3241(3) 0.0482(11) Uani 1 1 d U . . C18 C 0.6424(3) 0.5615(6) 0.3052(4) 0.0669(15) Uani 1 1 d U . . H18A H 0.6553 0.4788 0.3256 0.100 Uiso 1 1 calc R . . H18B H 0.6793 0.6219 0.3299 0.100 Uiso 1 1 calc R . . H18C H 0.6480 0.5626 0.2481 0.100 Uiso 1 1 calc R . . C19 C 0.5340(4) 0.5528(5) 0.4085(4) 0.0650(15) Uani 1 1 d U . . H19A H 0.4769 0.5691 0.4164 0.098 Uiso 1 1 calc R . . H19B H 0.5669 0.5989 0.4475 0.098 Uiso 1 1 calc R . . H19C H 0.5446 0.4641 0.4145 0.098 Uiso 1 1 calc R . . C20 C 0.3764(4) 0.4193(6) 0.1722(4) 0.0689(16) Uani 1 1 d U . . H20A H 0.3192 0.3941 0.1667 0.083 Uiso 1 1 calc R . . H20B H 0.4022 0.3708 0.2157 0.083 Uiso 1 1 calc R . . C21 C 0.4184(6) 0.3915(8) 0.0956(5) 0.109(3) Uani 1 1 d U . . H21A H 0.3911 0.4362 0.0521 0.164 Uiso 1 1 calc R . . H21B H 0.4161 0.3025 0.0851 0.164 Uiso 1 1 calc R . . H21C H 0.4747 0.4180 0.1007 0.164 Uiso 1 1 calc R . . C22 C 0.3153(3) 0.6377(5) 0.1597(3) 0.0580(13) Uani 1 1 d U . . H22A H 0.2950 0.6057 0.1081 0.070 Uiso 1 1 calc R . . H22B H 0.3371 0.7217 0.1514 0.070 Uiso 1 1 calc R . . C23 C 0.2453(4) 0.6445(7) 0.2167(5) 0.0801(19) Uani 1 1 d U . . H23A H 0.2251 0.5610 0.2265 0.120 Uiso 1 1 calc R . . H23B H 0.2017 0.6952 0.1933 0.120 Uiso 1 1 calc R . . H23C H 0.2646 0.6816 0.2665 0.120 Uiso 1 1 calc R . . B1 B 0.3182(5) 0.6805(8) 0.9160(5) 0.0726(19) Uani 1 1 d . . . F1 F 0.3747(6) 0.7412(12) 0.9542(8) 0.263(5) Uani 1 1 d U . . F2 F 0.2982(6) 0.7207(12) 0.8464(6) 0.231(4) Uani 1 1 d U . . F3 F 0.2498(5) 0.6852(12) 0.9578(6) 0.220(4) Uani 1 1 d U . . F4 F 0.3318(9) 0.5750(11) 0.9153(8) 0.288(6) Uani 1 1 d U . . C27 C 0.2467(5) 0.5099(8) 0.4538(5) 0.090(2) Uani 1 1 d . . . H27A H 0.2429 0.4647 0.5041 0.108 Uiso 1 1 calc R . . H27B H 0.1919 0.5162 0.4292 0.108 Uiso 1 1 calc R . . Cl1 Cl 0.30914(18) 0.4268(3) 0.39101(17) 0.1231(8) Uani 1 1 d . . . Cl2 Cl 0.28513(19) 0.6603(2) 0.4727(2) 0.1302(10) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ru1 0.0374(2) 0.0421(2) 0.0439(2) 0.00235(15) 0.00004(15) 0.00083(14) Ru2 0.0513(2) 0.0333(2) 0.0505(2) 0.00008(15) -0.00733(17) -0.00146(15) C1 0.099(4) 0.082(4) 0.075(4) -0.010(3) 0.042(3) 0.010(4) C2 0.060(3) 0.107(5) 0.079(4) 0.011(4) 0.027(3) 0.012(3) C3 0.076(4) 0.101(5) 0.078(4) 0.014(4) 0.031(3) -0.011(4) C4 0.091(4) 0.104(5) 0.055(3) 0.022(3) 0.021(3) 0.012(4) C5 0.083(4) 0.120(5) 0.048(3) -0.014(3) 0.012(3) -0.008(4) C6 0.076(4) 0.066(4) 0.115(5) -0.024(4) 0.003(4) -0.038(3) C7 0.082(4) 0.051(3) 0.095(4) -0.010(3) -0.029(3) -0.015(3) C8 0.104(4) 0.052(3) 0.081(4) -0.020(3) -0.020(4) -0.008(3) C9 0.104(5) 0.040(3) 0.104(5) -0.007(3) -0.025(4) 0.003(3) C10 0.111(5) 0.049(3) 0.099(5) 0.006(3) -0.013(4) -0.026(3) C11 0.044(3) 0.046(3) 0.047(3) 0.002(2) -0.001(2) 0.001(2) C12 0.067(3) 0.045(3) 0.055(3) 0.000(2) -0.001(3) 0.008(2) N1 0.050(2) 0.048(2) 0.054(2) -0.0048(19) -0.0072(19) -0.0050(18) O2 0.054(2) 0.0369(17) 0.060(2) -0.0056(15) -0.0098(16) 0.0026(14) O11 0.064(2) 0.071(3) 0.068(2) 0.003(2) -0.016(2) 0.024(2) O12 0.075(3) 0.093(3) 0.081(3) 0.004(3) 0.026(2) 0.001(3) C13 0.041(2) 0.039(2) 0.049(2) 0.0027(18) -0.0107(19) -0.0004(18) C14 0.043(2) 0.033(2) 0.045(2) 0.0034(17) -0.0032(18) 0.0025(17) C15 0.037(2) 0.036(2) 0.046(2) 0.0001(18) -0.0014(17) 0.0004(17) C16 0.046(2) 0.042(2) 0.044(2) 0.0013(19) -0.0001(19) -0.0006(19) C17 0.049(2) 0.037(2) 0.057(3) -0.002(2) -0.014(2) 0.000(2) C18 0.051(3) 0.050(3) 0.099(5) -0.005(3) -0.008(3) 0.013(2) C19 0.089(4) 0.042(3) 0.062(3) 0.011(2) -0.013(3) 0.000(3) C20 0.078(4) 0.054(3) 0.073(4) -0.014(3) -0.007(3) -0.013(3) C21 0.152(8) 0.089(5) 0.086(5) -0.027(4) 0.009(5) 0.016(5) C22 0.052(3) 0.060(3) 0.061(3) -0.001(3) -0.015(2) -0.005(2) C23 0.049(3) 0.092(5) 0.100(5) 0.005(4) -0.001(3) -0.001(3) B1 0.073(5) 0.064(4) 0.080(5) 0.010(4) -0.008(4) 0.005(4) F1 0.195(7) 0.273(9) 0.315(9) -0.037(8) -0.050(7) -0.074(7) F2 0.207(7) 0.295(9) 0.189(7) 0.099(7) -0.002(6) 0.025(7) F3 0.146(6) 0.350(9) 0.163(6) -0.036(6) -0.010(5) 0.000(6) F4 0.366(10) 0.156(7) 0.341(10) -0.009(7) -0.001(8) 0.063(8) C27 0.074(5) 0.114(6) 0.082(5) -0.004(4) 0.005(4) -0.011(4) Cl1 0.1326(19) 0.1172(19) 0.1215(19) -0.0279(15) 0.0303(15) -0.0074(16) Cl2 0.137(2) 0.1033(18) 0.152(2) -0.0394(16) 0.0230(18) -0.0252(15) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ru1 C11 2.012(5) . ? Ru1 C13 2.149(5) . ? Ru1 C14 2.169(4) . ? Ru1 C15 2.189(4) . ? Ru1 C1 2.196(6) . ? Ru1 C5 2.202(6) . ? Ru1 C4 2.205(6) . ? Ru1 C2 2.210(6) . ? Ru1 C3 2.222(6) . ? Ru1 Ru2 2.7386(6) . ? Ru2 C12 1.855(6) . ? Ru2 C13 2.043(5) . ? Ru2 C11 2.064(5) . ? Ru2 C8 2.216(6) . ? Ru2 C9 2.248(6) . ? Ru2 C7 2.253(6) . ? Ru2 C10 2.261(7) . ? Ru2 C6 2.265(6) . ? C1 C2 1.411(11) . ? C1 C5 1.435(11) . ? C1 H1 0.9300 . ? C2 C3 1.358(11) . ? C2 H2 0.9300 . ? C3 C4 1.382(10) . ? C3 H3 0.9300 . ? C4 C5 1.387(11) . ? C4 H4 0.9300 . ? C5 H5 0.9300 . ? C6 C7 1.396(11) . ? C6 C10 1.441(11) . ? C6 H6 0.9300 . ? C7 C8 1.413(10) . ? C7 H7 0.9300 . ? C8 C9 1.436(10) . ? C8 H8 0.9300 . ? C9 C10 1.356(11) . ? C9 H9 0.9300 . ? C10 H10 0.9300 . ? C11 O11 1.176(6) . ? C12 O12 1.148(7) . ? N1 C16 1.313(6) . ? N1 C22 1.472(7) . ? N1 C20 1.475(7) . ? O2 C16 1.330(6) . ? O2 C17 1.502(6) . ? C13 C14 1.400(6) . ? C13 H13 0.950(11) . ? C14 C15 1.429(6) . ? C14 C17 1.520(6) . ? C15 C16 1.439(7) . ? C15 H15 0.946(11) . ? C17 C18 1.503(7) . ? C17 C19 1.527(8) . ? C18 H18A 0.9600 . ? C18 H18B 0.9600 . ? C18 H18C 0.9600 . ? C19 H19A 0.9600 . ? C19 H19B 0.9600 . ? C19 H19C 0.9600 . ? C20 C21 1.501(10) . ? C20 H20A 0.9700 . ? C20 H20B 0.9700 . ? C21 H21A 0.9600 . ? C21 H21B 0.9600 . ? C21 H21C 0.9600 . ? C22 C23 1.515(9) . ? C22 H22A 0.9700 . ? C22 H22B 0.9700 . ? C23 H23A 0.9600 . ? C23 H23B 0.9600 . ? C23 H23C 0.9600 . ? B1 F4 1.139(12) . ? B1 F2 1.266(11) . ? B1 F1 1.273(11) . ? B1 F3 1.338(12) . ? C27 Cl1 1.728(8) . ? C27 Cl2 1.736(8) . ? C27 H27A 0.9700 . ? C27 H27B 0.9700 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C11 Ru1 C13 93.18(19) . . ? C11 Ru1 C14 105.69(18) . . ? C13 Ru1 C14 37.82(17) . . ? C11 Ru1 C15 86.38(18) . . ? C13 Ru1 C15 69.97(17) . . ? C14 Ru1 C15 38.28(16) . . ? C11 Ru1 C1 141.6(3) . . ? C13 Ru1 C1 125.0(3) . . ? C14 Ru1 C1 107.5(2) . . ? C15 Ru1 C1 108.6(2) . . ? C11 Ru1 C5 103.8(3) . . ? C13 Ru1 C5 163.0(3) . . ? C14 Ru1 C5 133.4(3) . . ? C15 Ru1 C5 110.3(2) . . ? C1 Ru1 C5 38.1(3) . . ? C11 Ru1 C4 84.0(3) . . ? C13 Ru1 C4 149.2(3) . . ? C14 Ru1 C4 169.0(3) . . ? C15 Ru1 C4 140.0(2) . . ? C1 Ru1 C4 61.6(3) . . ? C5 Ru1 C4 36.7(3) . . ? C11 Ru1 C2 137.2(3) . . ? C13 Ru1 C2 104.9(2) . . ? C14 Ru1 C2 112.4(2) . . ? C15 Ru1 C2 136.2(2) . . ? C1 Ru1 C2 37.3(3) . . ? C5 Ru1 C2 62.5(3) . . ? C4 Ru1 C2 60.8(3) . . ? C11 Ru1 C3 101.5(3) . . ? C13 Ru1 C3 115.8(3) . . ? C14 Ru1 C3 142.2(2) . . ? C15 Ru1 C3 169.6(3) . . ? C1 Ru1 C3 61.0(3) . . ? C5 Ru1 C3 61.5(3) . . ? C4 Ru1 C3 36.4(3) . . ? C2 Ru1 C3 35.7(3) . . ? C11 Ru1 Ru2 48.61(14) . . ? C13 Ru1 Ru2 47.54(12) . . ? C14 Ru1 Ru2 76.03(12) . . ? C15 Ru1 Ru2 85.97(12) . . ? C1 Ru1 Ru2 160.9(2) . . ? C5 Ru1 Ru2 148.3(2) . . ? C4 Ru1 Ru2 114.8(2) . . ? C2 Ru1 Ru2 123.7(2) . . ? C3 Ru1 Ru2 104.3(2) . . ? C12 Ru2 C13 92.3(2) . . ? C12 Ru2 C11 87.3(2) . . ? C13 Ru2 C11 94.85(19) . . ? C12 Ru2 C8 95.2(3) . . ? C13 Ru2 C8 120.6(2) . . ? C11 Ru2 C8 144.3(2) . . ? C12 Ru2 C9 100.8(3) . . ? C13 Ru2 C9 154.9(2) . . ? C11 Ru2 C9 107.0(2) . . ? C8 Ru2 C9 37.5(3) . . ? C12 Ru2 C7 123.9(3) . . ? C13 Ru2 C7 93.7(2) . . ? C11 Ru2 C7 147.3(2) . . ? C8 Ru2 C7 36.9(3) . . ? C9 Ru2 C7 61.2(3) . . ? C12 Ru2 C10 132.5(3) . . ? C13 Ru2 C10 135.0(3) . . ? C11 Ru2 C10 91.6(2) . . ? C8 Ru2 C10 60.9(3) . . ? C9 Ru2 C10 35.0(3) . . ? C7 Ru2 C10 60.9(3) . . ? C12 Ru2 C6 156.2(3) . . ? C13 Ru2 C6 100.4(3) . . ? C11 Ru2 C6 111.3(3) . . ? C8 Ru2 C6 61.0(3) . . ? C9 Ru2 C6 60.5(3) . . ? C7 Ru2 C6 36.0(3) . . ? C10 Ru2 C6 37.1(3) . . ? C12 Ru2 Ru1 103.47(17) . . ? C13 Ru2 Ru1 50.91(14) . . ? C11 Ru2 Ru1 46.98(14) . . ? C8 Ru2 Ru1 159.4(2) . . ? C9 Ru2 Ru1 142.5(2) . . ? C7 Ru2 Ru1 122.8(2) . . ? C10 Ru2 Ru1 110.0(2) . . ? C6 Ru2 Ru1 100.1(2) . . ? C2 C1 C5 107.2(7) . . ? C2 C1 Ru1 71.9(4) . . ? C5 C1 Ru1 71.2(4) . . ? C2 C1 H1 126.4 . . ? C5 C1 H1 126.4 . . ? Ru1 C1 H1 122.3 . . ? C3 C2 C1 108.2(7) . . ? C3 C2 Ru1 72.6(4) . . ? C1 C2 Ru1 70.8(4) . . ? C3 C2 H2 125.9 . . ? C1 C2 H2 125.9 . . ? Ru1 C2 H2 122.4 . . ? C2 C3 C4 109.2(8) . . ? C2 C3 Ru1 71.7(4) . . ? C4 C3 Ru1 71.1(4) . . ? C2 C3 H3 125.4 . . ? C4 C3 H3 125.4 . . ? Ru1 C3 H3 123.4 . . ? C3 C4 C5 109.4(7) . . ? C3 C4 Ru1 72.5(4) . . ? C5 C4 Ru1 71.5(4) . . ? C3 C4 H4 125.3 . . ? C5 C4 H4 125.3 . . ? Ru1 C4 H4 122.3 . . ? C4 C5 C1 106.0(7) . . ? C4 C5 Ru1 71.8(4) . . ? C1 C5 Ru1 70.7(4) . . ? C4 C5 H5 127.0 . . ? C1 C5 H5 127.0 . . ? Ru1 C5 H5 122.3 . . ? C7 C6 C10 107.4(7) . . ? C7 C6 Ru2 71.5(4) . . ? C10 C6 Ru2 71.3(4) . . ? C7 C6 H6 126.3 . . ? C10 C6 H6 126.3 . . ? Ru2 C6 H6 122.6 . . ? C6 C7 C8 108.1(7) . . ? C6 C7 Ru2 72.5(4) . . ? C8 C7 Ru2 70.1(3) . . ? C6 C7 H7 125.9 . . ? C8 C7 H7 125.9 . . ? Ru2 C7 H7 123.1 . . ? C7 C8 C9 107.2(7) . . ? C7 C8 Ru2 73.0(4) . . ? C9 C8 Ru2 72.5(4) . . ? C7 C8 H8 126.4 . . ? C9 C8 H8 126.4 . . ? Ru2 C8 H8 120.0 . . ? C10 C9 C8 108.6(7) . . ? C10 C9 Ru2 73.0(4) . . ? C8 C9 Ru2 70.0(3) . . ? C10 C9 H9 125.7 . . ? C8 C9 H9 125.7 . . ? Ru2 C9 H9 122.9 . . ? C9 C10 C6 108.6(7) . . ? C9 C10 Ru2 72.0(4) . . ? C6 C10 Ru2 71.6(4) . . ? C9 C10 H10 125.7 . . ? C6 C10 H10 125.7 . . ? Ru2 C10 H10 122.4 . . ? O11 C11 Ru1 139.8(4) . . ? O11 C11 Ru2 135.5(4) . . ? Ru1 C11 Ru2 84.41(18) . . ? O12 C12 Ru2 175.4(5) . . ? C16 N1 C22 119.7(4) . . ? C16 N1 C20 122.4(5) . . ? C22 N1 C20 117.9(4) . . ? C16 O2 C17 109.2(4) . . ? C14 C13 Ru2 124.1(3) . . ? C14 C13 Ru1 71.9(3) . . ? Ru2 C13 Ru1 81.55(16) . . ? C14 C13 H13 122(3) . . ? Ru2 C13 H13 113(3) . . ? Ru1 C13 H13 127(3) . . ? C13 C14 C15 123.1(4) . . ? C13 C14 C17 127.1(4) . . ? C15 C14 C17 109.3(4) . . ? C13 C14 Ru1 70.3(3) . . ? C15 C14 Ru1 71.6(3) . . ? C17 C14 Ru1 126.1(3) . . ? C14 C15 C16 104.9(4) . . ? C14 C15 Ru1 70.1(2) . . ? C16 C15 Ru1 117.9(3) . . ? C14 C15 H15 128(3) . . ? C16 C15 H15 116(3) . . ? Ru1 C15 H15 113(3) . . ? N1 C16 O2 117.9(4) . . ? N1 C16 C15 128.4(4) . . ? O2 C16 C15 113.7(4) . . ? O2 C17 C18 107.9(4) . . ? O2 C17 C14 101.9(3) . . ? C18 C17 C14 119.0(4) . . ? O2 C17 C19 106.8(4) . . ? C18 C17 C19 112.2(5) . . ? C14 C17 C19 108.0(4) . . ? C17 C18 H18A 109.5 . . ? C17 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? C17 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? C17 C19 H19A 109.5 . . ? C17 C19 H19B 109.5 . . ? H19A C19 H19B 109.5 . . ? C17 C19 H19C 109.5 . . ? H19A C19 H19C 109.5 . . ? H19B C19 H19C 109.5 . . ? N1 C20 C21 111.0(6) . . ? N1 C20 H20A 109.4 . . ? C21 C20 H20A 109.4 . . ? N1 C20 H20B 109.4 . . ? C21 C20 H20B 109.4 . . ? H20A C20 H20B 108.0 . . ? C20 C21 H21A 109.5 . . ? C20 C21 H21B 109.5 . . ? H21A C21 H21B 109.5 . . ? C20 C21 H21C 109.5 . . ? H21A C21 H21C 109.5 . . ? H21B C21 H21C 109.5 . . ? N1 C22 C23 110.8(5) . . ? N1 C22 H22A 109.5 . . ? C23 C22 H22A 109.5 . . ? N1 C22 H22B 109.5 . . ? C23 C22 H22B 109.5 . . ? H22A C22 H22B 108.1 . . ? C22 C23 H23A 109.5 . . ? C22 C23 H23B 109.5 . . ? H23A C23 H23B 109.5 . . ? C22 C23 H23C 109.5 . . ? H23A C23 H23C 109.5 . . ? H23B C23 H23C 109.5 . . ? F4 B1 F2 111.4(12) . . ? F4 B1 F1 111.4(11) . . ? F2 B1 F1 116.3(11) . . ? F4 B1 F3 102.0(11) . . ? F2 B1 F3 106.0(8) . . ? F1 B1 F3 108.7(10) . . ? Cl1 C27 Cl2 111.2(4) . . ? Cl1 C27 H27A 109.4 . . ? Cl2 C27 H27A 109.4 . . ? Cl1 C27 H27B 109.4 . . ? Cl2 C27 H27B 109.4 . . ? H27A C27 H27B 108.0 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C11 Ru1 Ru2 C12 73.2(3) . . . . ? C13 Ru1 Ru2 C12 -81.9(2) . . . . ? C14 Ru1 Ru2 C12 -53.1(2) . . . . ? C15 Ru1 Ru2 C12 -15.6(2) . . . . ? C1 Ru1 Ru2 C12 -156.4(7) . . . . ? C5 Ru1 Ru2 C12 107.8(4) . . . . ? C4 Ru1 Ru2 C12 128.9(3) . . . . ? C2 Ru1 Ru2 C12 -160.9(3) . . . . ? C3 Ru1 Ru2 C12 166.0(3) . . . . ? C11 Ru1 Ru2 C13 155.1(3) . . . . ? C14 Ru1 Ru2 C13 28.9(2) . . . . ? C15 Ru1 Ru2 C13 66.4(2) . . . . ? C1 Ru1 Ru2 C13 -74.5(7) . . . . ? C5 Ru1 Ru2 C13 -170.3(4) . . . . ? C4 Ru1 Ru2 C13 -149.2(3) . . . . ? C2 Ru1 Ru2 C13 -78.9(3) . . . . ? C3 Ru1 Ru2 C13 -112.1(3) . . . . ? C13 Ru1 Ru2 C11 -155.1(3) . . . . ? C14 Ru1 Ru2 C11 -126.2(2) . . . . ? C15 Ru1 Ru2 C11 -88.7(2) . . . . ? C1 Ru1 Ru2 C11 130.4(7) . . . . ? C5 Ru1 Ru2 C11 34.6(4) . . . . ? C4 Ru1 Ru2 C11 55.7(3) . . . . ? C2 Ru1 Ru2 C11 126.0(3) . . . . ? C3 Ru1 Ru2 C11 92.9(3) . . . . ? C11 Ru1 Ru2 C8 -132.3(6) . . . . ? C13 Ru1 Ru2 C8 72.7(6) . . . . ? C14 Ru1 Ru2 C8 101.5(6) . . . . ? C15 Ru1 Ru2 C8 139.0(6) . . . . ? C1 Ru1 Ru2 C8 -1.9(9) . . . . ? C5 Ru1 Ru2 C8 -97.7(7) . . . . ? C4 Ru1 Ru2 C8 -76.5(6) . . . . ? C2 Ru1 Ru2 C8 -6.3(6) . . . . ? C3 Ru1 Ru2 C8 -39.4(6) . . . . ? C11 Ru1 Ru2 C9 -55.8(4) . . . . ? C13 Ru1 Ru2 C9 149.1(4) . . . . ? C14 Ru1 Ru2 C9 177.9(4) . . . . ? C15 Ru1 Ru2 C9 -144.6(3) . . . . ? C1 Ru1 Ru2 C9 74.6(7) . . . . ? C5 Ru1 Ru2 C9 -21.2(5) . . . . ? C4 Ru1 Ru2 C9 -0.1(4) . . . . ? C2 Ru1 Ru2 C9 70.1(4) . . . . ? C3 Ru1 Ru2 C9 37.0(4) . . . . ? C11 Ru1 Ru2 C7 -140.1(3) . . . . ? C13 Ru1 Ru2 C7 64.8(3) . . . . ? C14 Ru1 Ru2 C7 93.7(3) . . . . ? C15 Ru1 Ru2 C7 131.2(3) . . . . ? C1 Ru1 Ru2 C7 -9.7(7) . . . . ? C5 Ru1 Ru2 C7 -105.5(4) . . . . ? C4 Ru1 Ru2 C7 -84.4(3) . . . . ? C2 Ru1 Ru2 C7 -14.1(3) . . . . ? C3 Ru1 Ru2 C7 -47.2(3) . . . . ? C11 Ru1 Ru2 C10 -72.5(3) . . . . ? C13 Ru1 Ru2 C10 132.4(3) . . . . ? C14 Ru1 Ru2 C10 161.3(3) . . . . ? C15 Ru1 Ru2 C10 -161.2(3) . . . . ? C1 Ru1 Ru2 C10 57.9(7) . . . . ? C5 Ru1 Ru2 C10 -37.9(4) . . . . ? C4 Ru1 Ru2 C10 -16.8(3) . . . . ? C2 Ru1 Ru2 C10 53.5(3) . . . . ? C3 Ru1 Ru2 C10 20.3(3) . . . . ? C11 Ru1 Ru2 C6 -109.7(3) . . . . ? C13 Ru1 Ru2 C6 95.2(3) . . . . ? C14 Ru1 Ru2 C6 124.1(3) . . . . ? C15 Ru1 Ru2 C6 161.6(3) . . . . ? C1 Ru1 Ru2 C6 20.7(7) . . . . ? C5 Ru1 Ru2 C6 -75.1(4) . . . . ? C4 Ru1 Ru2 C6 -54.0(3) . . . . ? C2 Ru1 Ru2 C6 16.3(3) . . . . ? C3 Ru1 Ru2 C6 -16.8(3) . . . . ? C11 Ru1 C1 C2 107.0(5) . . . . ? C13 Ru1 C1 C2 -66.3(5) . . . . ? C14 Ru1 C1 C2 -104.1(5) . . . . ? C15 Ru1 C1 C2 -144.5(4) . . . . ? C5 Ru1 C1 C2 116.1(7) . . . . ? C4 Ru1 C1 C2 78.1(5) . . . . ? C3 Ru1 C1 C2 36.4(4) . . . . ? Ru2 Ru1 C1 C2 -6.1(10) . . . . ? C11 Ru1 C1 C5 -9.1(7) . . . . ? C13 Ru1 C1 C5 177.6(4) . . . . ? C14 Ru1 C1 C5 139.8(4) . . . . ? C15 Ru1 C1 C5 99.5(5) . . . . ? C4 Ru1 C1 C5 -38.0(4) . . . . ? C2 Ru1 C1 C5 -116.1(7) . . . . ? C3 Ru1 C1 C5 -79.7(5) . . . . ? Ru2 Ru1 C1 C5 -122.2(6) . . . . ? C5 C1 C2 C3 -0.5(7) . . . . ? Ru1 C1 C2 C3 -63.4(5) . . . . ? C5 C1 C2 Ru1 62.8(4) . . . . ? C11 Ru1 C2 C3 -2.0(7) . . . . ? C13 Ru1 C2 C3 -113.7(5) . . . . ? C14 Ru1 C2 C3 -153.0(5) . . . . ? C15 Ru1 C2 C3 169.9(4) . . . . ? C1 Ru1 C2 C3 117.2(7) . . . . ? C5 Ru1 C2 C3 78.5(5) . . . . ? C4 Ru1 C2 C3 36.7(5) . . . . ? Ru2 Ru1 C2 C3 -65.2(5) . . . . ? C11 Ru1 C2 C1 -119.1(5) . . . . ? C13 Ru1 C2 C1 129.1(4) . . . . ? C14 Ru1 C2 C1 89.9(5) . . . . ? C15 Ru1 C2 C1 52.7(6) . . . . ? C5 Ru1 C2 C1 -38.6(5) . . . . ? C4 Ru1 C2 C1 -80.5(5) . . . . ? C3 Ru1 C2 C1 -117.2(7) . . . . ? Ru2 Ru1 C2 C1 177.6(4) . . . . ? C1 C2 C3 C4 0.6(8) . . . . ? Ru1 C2 C3 C4 -61.6(5) . . . . ? C1 C2 C3 Ru1 62.2(4) . . . . ? C11 Ru1 C3 C2 178.6(5) . . . . ? C13 Ru1 C3 C2 79.3(5) . . . . ? C14 Ru1 C3 C2 43.2(7) . . . . ? C15 Ru1 C3 C2 -42.5(16) . . . . ? C1 Ru1 C3 C2 -38.1(5) . . . . ? C5 Ru1 C3 C2 -81.8(6) . . . . ? C4 Ru1 C3 C2 -118.6(8) . . . . ? Ru2 Ru1 C3 C2 128.8(5) . . . . ? C11 Ru1 C3 C4 -62.8(5) . . . . ? C13 Ru1 C3 C4 -162.1(5) . . . . ? C14 Ru1 C3 C4 161.8(4) . . . . ? C15 Ru1 C3 C4 76.1(15) . . . . ? C1 Ru1 C3 C4 80.5(6) . . . . ? C5 Ru1 C3 C4 36.8(5) . . . . ? C2 Ru1 C3 C4 118.6(8) . . . . ? Ru2 Ru1 C3 C4 -112.6(5) . . . . ? C2 C3 C4 C5 -0.4(8) . . . . ? Ru1 C3 C4 C5 -62.4(5) . . . . ? C2 C3 C4 Ru1 62.0(5) . . . . ? C11 Ru1 C4 C3 118.8(5) . . . . ? C13 Ru1 C4 C3 32.7(8) . . . . ? C14 Ru1 C4 C3 -89.8(13) . . . . ? C15 Ru1 C4 C3 -164.2(4) . . . . ? C1 Ru1 C4 C3 -78.8(5) . . . . ? C5 Ru1 C4 C3 -118.2(7) . . . . ? C2 Ru1 C4 C3 -35.9(5) . . . . ? Ru2 Ru1 C4 C3 80.2(5) . . . . ? C11 Ru1 C4 C5 -123.0(5) . . . . ? C13 Ru1 C4 C5 151.0(5) . . . . ? C14 Ru1 C4 C5 28.4(15) . . . . ? C15 Ru1 C4 C5 -46.0(6) . . . . ? C1 Ru1 C4 C5 39.4(5) . . . . ? C2 Ru1 C4 C5 82.3(5) . . . . ? C3 Ru1 C4 C5 118.2(7) . . . . ? Ru2 Ru1 C4 C5 -161.5(4) . . . . ? C3 C4 C5 C1 0.1(7) . . . . ? Ru1 C4 C5 C1 -62.9(4) . . . . ? C3 C4 C5 Ru1 63.0(5) . . . . ? C2 C1 C5 C4 0.3(7) . . . . ? Ru1 C1 C5 C4 63.6(4) . . . . ? C2 C1 C5 Ru1 -63.3(4) . . . . ? C11 Ru1 C5 C4 59.2(5) . . . . ? C13 Ru1 C5 C4 -121.7(9) . . . . ? C14 Ru1 C5 C4 -172.8(4) . . . . ? C15 Ru1 C5 C4 150.5(4) . . . . ? C1 Ru1 C5 C4 -115.0(7) . . . . ? C2 Ru1 C5 C4 -77.1(5) . . . . ? C3 Ru1 C5 C4 -36.5(4) . . . . ? Ru2 Ru1 C5 C4 33.2(7) . . . . ? C11 Ru1 C5 C1 174.2(4) . . . . ? C13 Ru1 C5 C1 -6.7(11) . . . . ? C14 Ru1 C5 C1 -57.8(5) . . . . ? C15 Ru1 C5 C1 -94.5(5) . . . . ? C4 Ru1 C5 C1 115.0(7) . . . . ? C2 Ru1 C5 C1 37.9(4) . . . . ? C3 Ru1 C5 C1 78.5(5) . . . . ? Ru2 Ru1 C5 C1 148.2(4) . . . . ? C12 Ru2 C6 C7 39.5(9) . . . . ? C13 Ru2 C6 C7 -81.8(5) . . . . ? C11 Ru2 C6 C7 178.7(4) . . . . ? C8 Ru2 C6 C7 37.5(4) . . . . ? C9 Ru2 C6 C7 80.7(5) . . . . ? C10 Ru2 C6 C7 116.5(7) . . . . ? Ru1 Ru2 C6 C7 -133.6(4) . . . . ? C12 Ru2 C6 C10 -77.1(9) . . . . ? C13 Ru2 C6 C10 161.7(5) . . . . ? C11 Ru2 C6 C10 62.2(5) . . . . ? C8 Ru2 C6 C10 -79.0(5) . . . . ? C9 Ru2 C6 C10 -35.8(5) . . . . ? C7 Ru2 C6 C10 -116.5(7) . . . . ? Ru1 Ru2 C6 C10 109.8(5) . . . . ? C10 C6 C7 C8 1.2(7) . . . . ? Ru2 C6 C7 C8 -61.4(4) . . . . ? C10 C6 C7 Ru2 62.7(4) . . . . ? C12 Ru2 C7 C6 -162.0(4) . . . . ? C13 Ru2 C7 C6 102.7(5) . . . . ? C11 Ru2 C7 C6 -2.2(7) . . . . ? C8 Ru2 C7 C6 -117.5(6) . . . . ? C9 Ru2 C7 C6 -78.4(5) . . . . ? C10 Ru2 C7 C6 -38.2(5) . . . . ? Ru1 Ru2 C7 C6 58.0(5) . . . . ? C12 Ru2 C7 C8 -44.6(5) . . . . ? C13 Ru2 C7 C8 -139.9(4) . . . . ? C11 Ru2 C7 C8 115.3(5) . . . . ? C9 Ru2 C7 C8 39.1(5) . . . . ? C10 Ru2 C7 C8 79.3(5) . . . . ? C6 Ru2 C7 C8 117.5(6) . . . . ? Ru1 Ru2 C7 C8 175.4(4) . . . . ? C6 C7 C8 C9 -2.0(7) . . . . ? Ru2 C7 C8 C9 -64.9(4) . . . . ? C6 C7 C8 Ru2 62.9(4) . . . . ? C12 Ru2 C8 C7 144.2(4) . . . . ? C13 Ru2 C8 C7 48.4(5) . . . . ? C11 Ru2 C8 C7 -123.2(5) . . . . ? C9 Ru2 C8 C7 -114.9(7) . . . . ? C10 Ru2 C8 C7 -79.3(5) . . . . ? C6 Ru2 C8 C7 -36.6(4) . . . . ? Ru1 Ru2 C8 C7 -11.0(8) . . . . ? C12 Ru2 C8 C9 -100.9(5) . . . . ? C13 Ru2 C8 C9 163.2(5) . . . . ? C11 Ru2 C8 C9 -8.3(8) . . . . ? C7 Ru2 C8 C9 114.9(7) . . . . ? C10 Ru2 C8 C9 35.5(5) . . . . ? C6 Ru2 C8 C9 78.3(5) . . . . ? Ru1 Ru2 C8 C9 103.8(6) . . . . ? C7 C8 C9 C10 2.0(7) . . . . ? Ru2 C8 C9 C10 -63.2(5) . . . . ? C7 C8 C9 Ru2 65.3(4) . . . . ? C12 Ru2 C9 C10 -157.7(5) . . . . ? C13 Ru2 C9 C10 81.9(8) . . . . ? C11 Ru2 C9 C10 -67.3(5) . . . . ? C8 Ru2 C9 C10 117.8(7) . . . . ? C7 Ru2 C9 C10 79.4(5) . . . . ? C6 Ru2 C9 C10 38.0(5) . . . . ? Ru1 Ru2 C9 C10 -28.0(6) . . . . ? C12 Ru2 C9 C8 84.5(5) . . . . ? C13 Ru2 C9 C8 -35.8(9) . . . . ? C11 Ru2 C9 C8 174.9(5) . . . . ? C7 Ru2 C9 C8 -38.4(5) . . . . ? C10 Ru2 C9 C8 -117.8(7) . . . . ? C6 Ru2 C9 C8 -79.8(5) . . . . ? Ru1 Ru2 C9 C8 -145.8(4) . . . . ? C8 C9 C10 C6 -1.3(8) . . . . ? Ru2 C9 C10 C6 -62.6(4) . . . . ? C8 C9 C10 Ru2 61.3(4) . . . . ? C7 C6 C10 C9 0.0(7) . . . . ? Ru2 C6 C10 C9 62.9(5) . . . . ? C7 C6 C10 Ru2 -62.8(4) . . . . ? C12 Ru2 C10 C9 30.3(6) . . . . ? C13 Ru2 C10 C9 -143.5(4) . . . . ? C11 Ru2 C10 C9 118.0(5) . . . . ? C8 Ru2 C10 C9 -38.1(5) . . . . ? C7 Ru2 C10 C9 -80.5(5) . . . . ? C6 Ru2 C10 C9 -117.5(7) . . . . ? Ru1 Ru2 C10 C9 162.3(4) . . . . ? C12 Ru2 C10 C6 147.8(5) . . . . ? C13 Ru2 C10 C6 -26.0(6) . . . . ? C11 Ru2 C10 C6 -124.4(5) . . . . ? C8 Ru2 C10 C6 79.4(5) . . . . ? C9 Ru2 C10 C6 117.5(7) . . . . ? C7 Ru2 C10 C6 37.0(5) . . . . ? Ru1 Ru2 C10 C6 -80.2(5) . . . . ? C13 Ru1 C11 O11 -167.6(6) . . . . ? C14 Ru1 C11 O11 -131.3(6) . . . . ? C15 Ru1 C11 O11 -97.9(7) . . . . ? C1 Ru1 C11 O11 17.9(9) . . . . ? C5 Ru1 C11 O11 12.2(7) . . . . ? C4 Ru1 C11 O11 43.2(7) . . . . ? C2 Ru1 C11 O11 76.5(8) . . . . ? C3 Ru1 C11 O11 75.3(7) . . . . ? Ru2 Ru1 C11 O11 174.3(8) . . . . ? C13 Ru1 C11 Ru2 18.14(19) . . . . ? C14 Ru1 C11 Ru2 54.42(19) . . . . ? C15 Ru1 C11 Ru2 87.82(17) . . . . ? C1 Ru1 C11 Ru2 -156.4(4) . . . . ? C5 Ru1 C11 Ru2 -162.1(2) . . . . ? C4 Ru1 C11 Ru2 -131.0(3) . . . . ? C2 Ru1 C11 Ru2 -97.8(4) . . . . ? C3 Ru1 C11 Ru2 -99.0(3) . . . . ? C12 Ru2 C11 O11 74.0(6) . . . . ? C13 Ru2 C11 O11 166.1(6) . . . . ? C8 Ru2 C11 O11 -21.2(8) . . . . ? C9 Ru2 C11 O11 -26.5(7) . . . . ? C7 Ru2 C11 O11 -89.4(7) . . . . ? C10 Ru2 C11 O11 -58.5(6) . . . . ? C6 Ru2 C11 O11 -90.8(6) . . . . ? Ru1 Ru2 C11 O11 -174.7(7) . . . . ? C12 Ru2 C11 Ru1 -111.3(2) . . . . ? C13 Ru2 C11 Ru1 -19.2(2) . . . . ? C8 Ru2 C11 Ru1 153.5(4) . . . . ? C9 Ru2 C11 Ru1 148.2(3) . . . . ? C7 Ru2 C11 Ru1 85.3(4) . . . . ? C10 Ru2 C11 Ru1 116.3(3) . . . . ? C6 Ru2 C11 Ru1 84.0(3) . . . . ? C13 Ru2 C12 O12 156(7) . . . . ? C11 Ru2 C12 O12 -109(7) . . . . ? C8 Ru2 C12 O12 35(7) . . . . ? C9 Ru2 C12 O12 -3(7) . . . . ? C7 Ru2 C12 O12 60(7) . . . . ? C10 Ru2 C12 O12 -20(7) . . . . ? C6 Ru2 C12 O12 33(7) . . . . ? Ru1 Ru2 C12 O12 -154(6) . . . . ? C12 Ru2 C13 C14 44.2(5) . . . . ? C11 Ru2 C13 C14 -43.3(4) . . . . ? C8 Ru2 C13 C14 141.7(4) . . . . ? C9 Ru2 C13 C14 166.2(6) . . . . ? C7 Ru2 C13 C14 168.4(5) . . . . ? C10 Ru2 C13 C14 -140.4(5) . . . . ? C6 Ru2 C13 C14 -156.0(5) . . . . ? Ru1 Ru2 C13 C14 -61.3(4) . . . . ? C12 Ru2 C13 Ru1 105.5(2) . . . . ? C11 Ru2 C13 Ru1 18.01(19) . . . . ? C8 Ru2 C13 Ru1 -157.0(3) . . . . ? C9 Ru2 C13 Ru1 -132.6(6) . . . . ? C7 Ru2 C13 Ru1 -130.3(2) . . . . ? C10 Ru2 C13 Ru1 -79.1(3) . . . . ? C6 Ru2 C13 Ru1 -94.7(2) . . . . ? C11 Ru1 C13 C14 111.7(3) . . . . ? C15 Ru1 C13 C14 26.8(3) . . . . ? C1 Ru1 C13 C14 -72.4(4) . . . . ? C5 Ru1 C13 C14 -67.4(9) . . . . ? C4 Ru1 C13 C14 -164.8(4) . . . . ? C2 Ru1 C13 C14 -107.5(3) . . . . ? C3 Ru1 C13 C14 -143.9(3) . . . . ? Ru2 Ru1 C13 C14 130.2(3) . . . . ? C11 Ru1 C13 Ru2 -18.46(19) . . . . ? C14 Ru1 C13 Ru2 -130.2(3) . . . . ? C15 Ru1 C13 Ru2 -103.43(19) . . . . ? C1 Ru1 C13 Ru2 157.4(3) . . . . ? C5 Ru1 C13 Ru2 162.4(8) . . . . ? C4 Ru1 C13 Ru2 65.1(5) . . . . ? C2 Ru1 C13 Ru2 122.3(3) . . . . ? C3 Ru1 C13 Ru2 85.9(3) . . . . ? Ru2 C13 C14 C15 15.2(7) . . . . ? Ru1 C13 C14 C15 -50.7(4) . . . . ? Ru2 C13 C14 C17 -173.2(4) . . . . ? Ru1 C13 C14 C17 120.9(5) . . . . ? Ru2 C13 C14 Ru1 65.9(3) . . . . ? C11 Ru1 C14 C13 -74.5(3) . . . . ? C15 Ru1 C14 C13 -136.9(4) . . . . ? C1 Ru1 C14 C13 125.0(3) . . . . ? C5 Ru1 C14 C13 158.2(4) . . . . ? C4 Ru1 C14 C13 135.2(12) . . . . ? C2 Ru1 C14 C13 85.5(4) . . . . ? C3 Ru1 C14 C13 59.9(5) . . . . ? Ru2 Ru1 C14 C13 -35.5(2) . . . . ? C11 Ru1 C14 C15 62.5(3) . . . . ? C13 Ru1 C14 C15 136.9(4) . . . . ? C1 Ru1 C14 C15 -98.0(3) . . . . ? C5 Ru1 C14 C15 -64.8(4) . . . . ? C4 Ru1 C14 C15 -87.9(12) . . . . ? C2 Ru1 C14 C15 -137.5(3) . . . . ? C3 Ru1 C14 C15 -163.1(4) . . . . ? Ru2 Ru1 C14 C15 101.4(3) . . . . ? C11 Ru1 C14 C17 163.4(4) . . . . ? C13 Ru1 C14 C17 -122.2(5) . . . . ? C15 Ru1 C14 C17 100.9(5) . . . . ? C1 Ru1 C14 C17 2.9(5) . . . . ? C5 Ru1 C14 C17 36.0(5) . . . . ? C4 Ru1 C14 C17 13.0(14) . . . . ? C2 Ru1 C14 C17 -36.7(5) . . . . ? C3 Ru1 C14 C17 -62.3(6) . . . . ? Ru2 Ru1 C14 C17 -157.7(4) . . . . ? C13 C14 C15 C16 164.8(5) . . . . ? C17 C14 C15 C16 -8.1(5) . . . . ? Ru1 C14 C15 C16 114.7(3) . . . . ? C13 C14 C15 Ru1 50.1(4) . . . . ? C17 C14 C15 Ru1 -122.8(4) . . . . ? C11 Ru1 C15 C14 -121.2(3) . . . . ? C13 Ru1 C15 C14 -26.5(3) . . . . ? C1 Ru1 C15 C14 95.0(3) . . . . ? C5 Ru1 C15 C14 135.4(3) . . . . ? C4 Ru1 C15 C14 162.7(4) . . . . ? C2 Ru1 C15 C14 64.4(4) . . . . ? C3 Ru1 C15 C14 99.0(13) . . . . ? Ru2 Ru1 C15 C14 -72.5(2) . . . . ? C11 Ru1 C15 C16 142.1(4) . . . . ? C13 Ru1 C15 C16 -123.2(4) . . . . ? C14 Ru1 C15 C16 -96.7(4) . . . . ? C1 Ru1 C15 C16 -1.7(4) . . . . ? C5 Ru1 C15 C16 38.7(4) . . . . ? C4 Ru1 C15 C16 66.0(5) . . . . ? C2 Ru1 C15 C16 -32.4(5) . . . . ? C3 Ru1 C15 C16 2.3(15) . . . . ? Ru2 Ru1 C15 C16 -169.2(3) . . . . ? C22 N1 C16 O2 -179.8(4) . . . . ? C20 N1 C16 O2 2.4(7) . . . . ? C22 N1 C16 C15 0.5(8) . . . . ? C20 N1 C16 C15 -177.3(5) . . . . ? C17 O2 C16 N1 -174.8(4) . . . . ? C17 O2 C16 C15 5.0(5) . . . . ? C14 C15 C16 N1 -178.3(5) . . . . ? Ru1 C15 C16 N1 -103.2(5) . . . . ? C14 C15 C16 O2 2.0(5) . . . . ? Ru1 C15 C16 O2 77.1(5) . . . . ? C16 O2 C17 C18 -135.3(4) . . . . ? C16 O2 C17 C14 -9.3(5) . . . . ? C16 O2 C17 C19 103.9(5) . . . . ? C13 C14 C17 O2 -162.0(5) . . . . ? C15 C14 C17 O2 10.6(5) . . . . ? Ru1 C14 C17 O2 -70.3(5) . . . . ? C13 C14 C17 C18 -43.6(7) . . . . ? C15 C14 C17 C18 129.0(5) . . . . ? Ru1 C14 C17 C18 48.1(6) . . . . ? C13 C14 C17 C19 85.7(6) . . . . ? C15 C14 C17 C19 -101.7(5) . . . . ? Ru1 C14 C17 C19 177.4(3) . . . . ? C16 N1 C20 C21 -92.9(7) . . . . ? C22 N1 C20 C21 89.3(7) . . . . ? C16 N1 C22 C23 -89.0(6) . . . . ? C20 N1 C22 C23 88.9(6) . . . . ? _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 27.00 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 1.017 _refine_diff_density_min -0.725 _refine_diff_density_rms 0.119 # Attachment '- Ru allenyl phenyl cation 2c+.CIF' data_[2c][BPh4]*0.5THF _database_code_depnum_ccdc_archive 'CCDC 781675' #TrackingRef '- Ru allenyl phenyl cation 2c+.CIF' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C54 H45 B O3.50 Ru2' _chemical_formula_weight 962.85 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 monoclinic _symmetry_space_group_name_H-M C2/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 56.255(6) _cell_length_b 9.6487(10) _cell_length_c 36.085(4) _cell_angle_alpha 90.00 _cell_angle_beta 114.9470(10) _cell_angle_gamma 90.00 _cell_volume 17759(3) _cell_formula_units_Z 16 _cell_measurement_temperature 294(2) _cell_measurement_reflns_used 9913 _cell_measurement_theta_min 2.283 _cell_measurement_theta_max 25.111 _exptl_crystal_description needle _exptl_crystal_colour pale-yellow _exptl_crystal_size_max 0.18 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.11 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.441 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 7840 _exptl_absorpt_coefficient_mu 0.725 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.8805 _exptl_absorpt_correction_T_max 0.9245 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 294(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 89261 _diffrn_reflns_av_R_equivalents 0.0600 _diffrn_reflns_av_sigmaI/netI 0.0484 _diffrn_reflns_limit_h_min -69 _diffrn_reflns_limit_h_max 69 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min -44 _diffrn_reflns_limit_l_max 44 _diffrn_reflns_theta_min 1.24 _diffrn_reflns_theta_max 26.00 _reflns_number_total 17412 _reflns_number_gt 11505 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0381P)^2^+31.2175P] 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 17412 _refine_ls_number_parameters 1096 _refine_ls_number_restraints 620 _refine_ls_R_factor_all 0.0797 _refine_ls_R_factor_gt 0.0400 _refine_ls_wR_factor_ref 0.0983 _refine_ls_wR_factor_gt 0.0812 _refine_ls_goodness_of_fit_ref 1.017 _refine_ls_restrained_S_all 1.083 _refine_ls_shift/su_max 0.003 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ru2 Ru 0.513144(7) 0.27714(4) 0.617083(11) 0.04805(10) Uani 1 1 d . . . Ru1 Ru 0.559990(7) 0.33300(4) 0.684279(11) 0.04780(10) Uani 1 1 d . . . C1 C 0.49049(12) 0.1356(7) 0.56493(16) 0.0811(15) Uani 1 1 d U . . H1 H 0.4820 0.0566 0.5680 0.097 Uiso 1 1 calc R . . C2 C 0.48001(11) 0.2724(6) 0.55614(15) 0.0752(14) Uani 1 1 d U . . H2 H 0.4634 0.2997 0.5529 0.090 Uiso 1 1 calc R . . C3 C 0.49912(11) 0.3580(6) 0.55320(14) 0.0698(13) Uani 1 1 d U . . H3 H 0.4972 0.4520 0.5470 0.084 Uiso 1 1 calc R . . C4 C 0.52150(11) 0.2802(6) 0.56105(14) 0.0697(13) Uani 1 1 d U . . H4 H 0.5372 0.3129 0.5616 0.084 Uiso 1 1 calc R . . C5 C 0.51610(12) 0.1442(6) 0.56795(15) 0.0773(14) Uani 1 1 d U . . H5 H 0.5277 0.0703 0.5737 0.093 Uiso 1 1 calc R . . C6 C 0.58815(10) 0.3840(7) 0.65766(19) 0.0834(15) Uani 1 1 d U . . H6 H 0.5829 0.4244 0.6320 0.100 Uiso 1 1 calc R . . C7 C 0.58970(10) 0.2442(7) 0.66517(19) 0.0845(15) Uani 1 1 d U . . H7 H 0.5858 0.1739 0.6459 0.101 Uiso 1 1 calc R . . C8 C 0.59814(10) 0.2272(8) 0.7072(2) 0.0902(16) Uani 1 1 d U . . H8 H 0.6009 0.1432 0.7210 0.108 Uiso 1 1 calc R . . C9 C 0.60171(11) 0.3580(9) 0.7247(2) 0.0979(17) Uani 1 1 d U . . H9 H 0.6072 0.3766 0.7524 0.118 Uiso 1 1 calc R . . C10 C 0.59567(11) 0.4559(8) 0.6941(2) 0.0958(16) Uani 1 1 d U . . H10 H 0.5965 0.5517 0.6973 0.115 Uiso 1 1 calc R . . C11 C 0.53761(9) 0.1456(6) 0.65714(14) 0.0548(12) Uani 1 1 d . . . C12 C 0.49282(10) 0.2857(5) 0.64723(16) 0.0597(13) Uani 1 1 d . . . C13 C 0.54821(10) 0.2859(5) 0.72490(15) 0.0594(13) Uani 1 1 d . . . O11 O 0.54258(7) 0.0306(4) 0.66582(11) 0.0754(11) Uani 1 1 d . . . O12 O 0.48003(8) 0.2894(4) 0.66428(13) 0.0895(13) Uani 1 1 d . . . O13 O 0.54096(8) 0.2525(4) 0.74822(11) 0.0849(12) Uani 1 1 d . . . C14 C 0.53014(9) 0.4628(5) 0.64059(13) 0.0475(10) Uani 1 1 d DU . . H14 H 0.5361(8) 0.517(4) 0.6237(11) 0.057 Uiso 1 1 d D . . C15 C 0.53509(9) 0.5131(5) 0.67820(13) 0.0488(10) Uani 1 1 d U . . C16 C 0.53151(8) 0.6056(5) 0.70256(13) 0.0497(10) Uani 1 1 d U . . C17 C 0.51083(9) 0.7141(5) 0.68485(14) 0.0513(10) Uani 1 1 d U . . C18 C 0.49199(9) 0.7093(6) 0.64481(15) 0.0640(12) Uani 1 1 d U . . H18 H 0.4918 0.6346 0.6284 0.077 Uiso 1 1 calc R . . C19 C 0.47358(11) 0.8129(6) 0.62878(18) 0.0778(14) Uani 1 1 d U . . H19 H 0.4611 0.8075 0.6018 0.093 Uiso 1 1 calc R . . C20 C 0.47369(11) 0.9234(6) 0.65251(18) 0.0757(13) Uani 1 1 d U . . H20 H 0.4612 0.9932 0.6417 0.091 Uiso 1 1 calc R . . C21 C 0.49185(11) 0.9318(6) 0.69177(17) 0.0743(13) Uani 1 1 d U . . H21 H 0.4919 1.0077 0.7077 0.089 Uiso 1 1 calc R . . C22 C 0.51034(10) 0.8280(5) 0.70828(16) 0.0631(12) Uani 1 1 d U . . H22 H 0.5226 0.8343 0.7354 0.076 Uiso 1 1 calc R . . C23 C 0.54825(9) 0.6046(5) 0.74753(14) 0.0528(10) Uani 1 1 d U . . C24 C 0.53888(10) 0.5634(6) 0.77507(15) 0.0703(13) Uani 1 1 d U . . H24 H 0.5212 0.5406 0.7657 0.084 Uiso 1 1 calc R . . C25 C 0.55488(11) 0.5545(6) 0.81648(16) 0.0785(14) Uani 1 1 d U . . H25 H 0.5479 0.5268 0.8346 0.094 Uiso 1 1 calc R . . C26 C 0.58035(11) 0.5856(6) 0.83046(17) 0.0832(15) Uani 1 1 d U . . H26 H 0.5914 0.5764 0.8581 0.100 Uiso 1 1 calc R . . C27 C 0.58985(12) 0.6304(7) 0.80401(18) 0.0932(16) Uani 1 1 d U . . H27 H 0.6074 0.6548 0.8137 0.112 Uiso 1 1 calc R . . C28 C 0.57401(10) 0.6408(6) 0.76296(16) 0.0780(14) Uani 1 1 d U . . H28 H 0.5810 0.6732 0.7454 0.094 Uiso 1 1 calc R . . Ru11 Ru 0.317446(7) 0.93064(4) 0.443358(10) 0.04068(9) Uani 1 1 d . . . Ru12 Ru 0.264446(7) 0.91407(4) 0.426161(10) 0.04129(9) Uani 1 1 d . . . C31 C 0.35475(11) 0.9421(6) 0.43809(18) 0.0702(13) Uani 1 1 d U . . H31 H 0.3707 0.9390 0.4611 0.084 Uiso 1 1 calc R . . C32 C 0.34091(10) 0.8291(6) 0.41511(16) 0.0653(12) Uani 1 1 d U . . H32 H 0.3461 0.7369 0.4201 0.078 Uiso 1 1 calc R . . C33 C 0.31808(12) 0.8766(7) 0.38367(17) 0.0755(13) Uani 1 1 d U . . H33 H 0.3053 0.8221 0.3641 0.091 Uiso 1 1 calc R . . C34 C 0.31771(12) 1.0213(7) 0.38656(18) 0.0821(14) Uani 1 1 d U . . H34 H 0.3047 1.0797 0.3690 0.099 Uiso 1 1 calc R . . C35 C 0.34005(12) 1.0627(6) 0.41990(19) 0.0766(13) Uani 1 1 d U . . H35 H 0.3446 1.1534 0.4288 0.092 Uiso 1 1 calc R . . C36 C 0.24261(11) 0.9222(7) 0.35770(15) 0.0746(14) Uani 1 1 d U . . H36 H 0.2514 0.9252 0.3408 0.090 Uiso 1 1 calc R . . C37 C 0.23489(11) 0.8071(7) 0.37043(17) 0.0810(16) Uani 1 1 d U . . H37 H 0.2369 0.7170 0.3631 0.097 Uiso 1 1 calc R . . C38 C 0.22366(10) 0.8427(8) 0.39566(18) 0.0862(16) Uani 1 1 d U . . H38 H 0.2173 0.7811 0.4092 0.103 Uiso 1 1 calc R . . C39 C 0.22319(11) 0.9838(8) 0.39802(19) 0.0912(17) Uani 1 1 d U . . H39 H 0.2162 1.0353 0.4128 0.109 Uiso 1 1 calc R . . C40 C 0.23524(11) 1.0365(7) 0.37414(18) 0.0912(18) Uani 1 1 d U . . H40 H 0.2378 1.1294 0.3700 0.109 Uiso 1 1 calc R . . C41 C 0.28704(9) 1.0794(5) 0.43764(13) 0.0509(11) Uani 1 1 d . . . C43 C 0.33136(9) 1.0060(5) 0.49682(15) 0.0545(12) Uani 1 1 d . . . C42 C 0.27016(9) 0.9015(5) 0.48115(15) 0.0555(12) Uani 1 1 d . . . O41 O 0.28786(7) 1.1992(4) 0.43858(12) 0.0753(11) Uani 1 1 d . . . O43 O 0.34045(8) 1.0576(4) 0.52761(11) 0.0925(14) Uani 1 1 d . . . O42 O 0.27347(8) 0.8912(5) 0.51440(11) 0.0873(13) Uani 1 1 d . . . C44 C 0.29137(8) 0.7583(4) 0.43750(12) 0.0399(9) Uani 1 1 d DU . . H44 H 0.2900(7) 0.695(3) 0.4160(8) 0.048 Uiso 1 1 d D . . C45 C 0.31269(8) 0.7442(4) 0.47382(12) 0.0393(9) Uani 1 1 d U . . C46 C 0.32609(8) 0.6777(4) 0.50875(12) 0.0404(9) Uani 1 1 d U . . C47 C 0.31537(8) 0.5494(4) 0.51912(12) 0.0442(9) Uani 1 1 d U . . C48 C 0.33216(10) 0.4593(5) 0.54887(14) 0.0577(11) Uani 1 1 d U . . H48 H 0.3498 0.4821 0.5630 0.069 Uiso 1 1 calc R . . C49 C 0.32296(11) 0.3368(5) 0.55765(15) 0.0653(12) Uani 1 1 d U . . H49 H 0.3344 0.2782 0.5777 0.078 Uiso 1 1 calc R . . C50 C 0.29724(10) 0.3012(5) 0.53716(15) 0.0638(12) Uani 1 1 d U . . H50 H 0.2911 0.2182 0.5430 0.077 Uiso 1 1 calc R . . C51 C 0.28048(10) 0.3885(5) 0.50797(15) 0.0610(12) Uani 1 1 d U . . H51 H 0.2629 0.3647 0.4941 0.073 Uiso 1 1 calc R . . C52 C 0.28929(9) 0.5112(5) 0.49877(13) 0.0516(10) Uani 1 1 d U . . H52 H 0.2776 0.5689 0.4787 0.062 Uiso 1 1 calc R . . C53 C 0.35169(8) 0.7312(5) 0.53922(13) 0.0461(9) Uani 1 1 d U . . C54 C 0.35362(10) 0.7838(5) 0.57617(14) 0.0593(11) Uani 1 1 d U . . H54 H 0.3392 0.7793 0.5825 0.071 Uiso 1 1 calc R . . C55 C 0.37673(10) 0.8429(6) 0.60360(15) 0.0705(13) Uani 1 1 d U . . H55 H 0.3778 0.8808 0.6279 0.085 Uiso 1 1 calc R . . C56 C 0.39813(10) 0.8452(6) 0.59468(17) 0.0747(14) Uani 1 1 d U . . H56 H 0.4137 0.8843 0.6132 0.090 Uiso 1 1 calc R . . C57 C 0.39675(10) 0.7910(5) 0.55908(17) 0.0662(13) Uani 1 1 d U . . H57 H 0.4115 0.7920 0.5536 0.079 Uiso 1 1 calc R . . C58 C 0.37355(8) 0.7343(5) 0.53099(15) 0.0535(11) Uani 1 1 d U . . H58 H 0.3727 0.6982 0.5065 0.064 Uiso 1 1 calc R . . B1 B 0.59401(9) 0.5518(5) 0.54306(15) 0.0433(12) Uani 1 1 d . . . C61 C 0.62587(8) 0.5447(4) 0.57094(13) 0.0454(10) Uani 1 1 d U . . C62 C 0.63783(9) 0.5228(5) 0.61306(14) 0.0558(11) Uani 1 1 d U . . H62 H 0.6271 0.5097 0.6266 0.067 Uiso 1 1 calc R . . C63 C 0.66463(10) 0.5195(5) 0.63582(16) 0.0671(13) Uani 1 1 d U . . H63 H 0.6715 0.5074 0.6640 0.081 Uiso 1 1 calc R . . C64 C 0.68115(10) 0.5340(5) 0.61691(16) 0.0665(13) Uani 1 1 d U . . H64 H 0.6992 0.5309 0.6321 0.080 Uiso 1 1 calc R . . C65 C 0.67082(9) 0.5529(5) 0.57588(16) 0.0577(11) Uani 1 1 d U . . H65 H 0.6819 0.5623 0.5628 0.069 Uiso 1 1 calc R . . C66 C 0.64388(8) 0.5583(4) 0.55335(14) 0.0484(10) Uani 1 1 d U . . H66 H 0.6374 0.5715 0.5253 0.058 Uiso 1 1 calc R . . C67 C 0.58804(10) 0.5791(5) 0.46578(14) 0.0621(12) Uani 1 1 d U . . H67 H 0.5884 0.4830 0.4643 0.074 Uiso 1 1 calc R . . C68 C 0.58643(11) 0.6562(6) 0.43222(16) 0.0746(13) Uani 1 1 d U . . H68 H 0.5857 0.6114 0.4089 0.090 Uiso 1 1 calc R . . C69 C 0.58594(11) 0.7972(6) 0.43344(17) 0.0778(14) Uani 1 1 d U . . H69 H 0.5851 0.8492 0.4112 0.093 Uiso 1 1 calc R . . C70 C 0.58675(10) 0.8618(6) 0.46788(16) 0.0709(13) Uani 1 1 d U . . H70 H 0.5862 0.9580 0.4689 0.085 Uiso 1 1 calc R . . C71 C 0.58837(9) 0.7837(5) 0.50103(15) 0.0567(11) Uani 1 1 d U . . H71 H 0.5890 0.8296 0.5241 0.068 Uiso 1 1 calc R . . C72 C 0.58908(8) 0.6392(5) 0.50140(13) 0.0481(10) Uani 1 1 d U . . C73 C 0.58176(8) 0.3927(4) 0.53295(13) 0.0437(9) Uani 1 1 d U . . C74 C 0.59236(8) 0.2822(5) 0.56000(14) 0.0484(10) Uani 1 1 d U . . H74 H 0.6074 0.2979 0.5839 0.058 Uiso 1 1 calc R . . C75 C 0.58154(9) 0.1501(5) 0.55296(15) 0.0573(11) Uani 1 1 d U . . H75 H 0.5892 0.0802 0.5720 0.069 Uiso 1 1 calc R . . C76 C 0.55968(9) 0.1227(5) 0.51814(15) 0.0589(11) Uani 1 1 d U . . H76 H 0.5525 0.0340 0.5131 0.071 Uiso 1 1 calc R . . C77 C 0.54835(10) 0.2276(5) 0.49068(15) 0.0587(11) Uani 1 1 d U . . H77 H 0.5332 0.2104 0.4671 0.070 Uiso 1 1 calc R . . C78 C 0.55922(9) 0.3586(5) 0.49783(14) 0.0526(10) Uani 1 1 d U . . H78 H 0.5512 0.4274 0.4785 0.063 Uiso 1 1 calc R . . C79 C 0.57851(9) 0.6347(4) 0.56670(13) 0.0472(10) Uani 1 1 d U . . C80 C 0.55154(9) 0.6275(5) 0.55187(14) 0.0540(11) Uani 1 1 d U . . H80 H 0.5426 0.5699 0.5297 0.065 Uiso 1 1 calc R . . C81 C 0.53712(11) 0.7012(5) 0.56819(16) 0.0644(12) Uani 1 1 d U . . H81 H 0.5189 0.6939 0.5565 0.077 Uiso 1 1 calc R . . C82 C 0.54943(11) 0.7842(5) 0.60131(17) 0.0708(13) Uani 1 1 d U . . H82 H 0.5398 0.8322 0.6128 0.085 Uiso 1 1 calc R . . C83 C 0.57596(12) 0.7960(6) 0.61737(18) 0.0771(14) Uani 1 1 d U . . H83 H 0.5846 0.8519 0.6401 0.093 Uiso 1 1 calc R . . C84 C 0.59036(11) 0.7244(5) 0.59983(16) 0.0665(12) Uani 1 1 d U . . H84 H 0.6084 0.7370 0.6106 0.080 Uiso 1 1 calc R . . B2 B 0.66405(10) 0.9683(5) 0.79459(15) 0.0451(12) Uani 1 1 d . . . C91 C 0.66471(8) 0.7984(5) 0.79681(15) 0.0551(11) Uani 1 1 d U . . C92 C 0.67381(10) 0.7152(6) 0.77441(18) 0.0744(14) Uani 1 1 d U . . H92 H 0.6792 0.7571 0.7560 0.089 Uiso 1 1 calc R . . C93 C 0.67530(12) 0.5714(6) 0.7781(2) 0.0928(17) Uani 1 1 d U . . H93 H 0.6811 0.5195 0.7619 0.111 Uiso 1 1 calc R . . C94 C 0.66832(12) 0.5072(7) 0.8053(2) 0.0976(18) Uani 1 1 d U . . H94 H 0.6691 0.4111 0.8075 0.117 Uiso 1 1 calc R . . C95 C 0.66019(11) 0.5829(6) 0.8292(2) 0.0855(16) Uani 1 1 d U . . H95 H 0.6559 0.5398 0.8486 0.103 Uiso 1 1 calc R . . C96 C 0.65826(9) 0.7266(5) 0.82449(17) 0.0671(13) Uani 1 1 d U . . H96 H 0.6523 0.7769 0.8409 0.081 Uiso 1 1 calc R . . C97 C 0.64042(9) 1.0319(5) 0.80509(13) 0.0501(10) Uani 1 1 d U . . C98 C 0.61553(9) 0.9732(6) 0.78815(14) 0.0602(12) Uani 1 1 d U . . H98 H 0.6127 0.8941 0.7721 0.072 Uiso 1 1 calc R . . C99 C 0.59461(10) 1.0292(7) 0.79442(16) 0.0745(14) Uani 1 1 d U . . H99 H 0.5783 0.9867 0.7829 0.089 Uiso 1 1 calc R . . C100 C 0.59811(11) 1.1459(7) 0.81740(16) 0.0775(14) Uani 1 1 d U . . H100 H 0.5842 1.1833 0.8216 0.093 Uiso 1 1 calc R . . C101 C 0.62200(12) 1.2071(6) 0.83400(17) 0.0799(14) Uani 1 1 d U . . H101 H 0.6245 1.2870 0.8496 0.096 Uiso 1 1 calc R . . C102 C 0.64283(10) 1.1515(5) 0.82794(14) 0.0632(12) Uani 1 1 d U . . H102 H 0.6590 1.1959 0.8396 0.076 Uiso 1 1 calc R . . C103 C 0.69344(8) 1.0136(4) 0.82786(13) 0.0459(10) Uani 1 1 d U . . C104 C 0.70062(9) 1.0194(5) 0.86978(14) 0.0568(11) Uani 1 1 d U . . H104 H 0.6878 1.0057 0.8792 0.068 Uiso 1 1 calc R . . C105 C 0.72619(10) 1.0447(5) 0.89811(15) 0.0648(13) Uani 1 1 d U . . H105 H 0.7301 1.0473 0.9258 0.078 Uiso 1 1 calc R . . C106 C 0.74548(10) 1.0658(5) 0.88565(16) 0.0696(14) Uani 1 1 d U . . H106 H 0.7626 1.0823 0.9046 0.083 Uiso 1 1 calc R . . C107 C 0.73950(10) 1.0625(6) 0.84505(16) 0.0707(13) Uani 1 1 d U . . H107 H 0.7525 1.0778 0.8361 0.085 Uiso 1 1 calc R . . C108 C 0.71408(9) 1.0365(5) 0.81702(14) 0.0587(11) Uani 1 1 d U . . H108 H 0.7106 1.0342 0.7894 0.070 Uiso 1 1 calc R . . C109 C 0.65821(8) 1.0283(5) 0.74905(13) 0.0491(10) Uani 1 1 d U . . C110 C 0.64485(9) 0.9581(6) 0.71241(14) 0.0625(12) Uani 1 1 d U . . H110 H 0.6392 0.8680 0.7130 0.075 Uiso 1 1 calc R . . C111 C 0.63965(10) 1.0202(7) 0.67431(15) 0.0747(14) Uani 1 1 d U . . H111 H 0.6312 0.9695 0.6504 0.090 Uiso 1 1 calc R . . C112 C 0.64681(10) 1.1516(7) 0.67241(16) 0.0758(14) Uani 1 1 d U . . H112 H 0.6431 1.1922 0.6472 0.091 Uiso 1 1 calc R . . C113 C 0.65932(10) 1.2247(7) 0.70708(16) 0.0766(14) Uani 1 1 d U . . H113 H 0.6642 1.3160 0.7058 0.092 Uiso 1 1 calc R . . C114 C 0.66479(9) 1.1643(6) 0.74426(14) 0.0634(12) Uani 1 1 d U . . H114 H 0.6734 1.2174 0.7677 0.076 Uiso 1 1 calc R . . O100 O 0.26199(11) 0.1133(6) 0.29636(16) 0.137(2) Uani 1 1 d . . . C121 C 0.27861(17) 0.1638(10) 0.2805(3) 0.145(3) Uani 1 1 d U . . H12A H 0.2883 0.0882 0.2758 0.174 Uiso 1 1 calc R . . H12B H 0.2910 0.2278 0.2997 0.174 Uiso 1 1 calc R . . C122 C 0.26342(17) 0.2334(11) 0.2429(3) 0.152(2) Uani 1 1 d U . . H12C H 0.2675 0.3315 0.2454 0.182 Uiso 1 1 calc R . . H12D H 0.2672 0.1954 0.2211 0.182 Uiso 1 1 calc R . . C123 C 0.23681(18) 0.2131(11) 0.2345(3) 0.155(2) Uani 1 1 d U . . H12E H 0.2284 0.1551 0.2105 0.186 Uiso 1 1 calc R . . H12F H 0.2277 0.3012 0.2295 0.186 Uiso 1 1 calc R . . C124 C 0.23635(17) 0.1465(10) 0.2700(3) 0.137(2) Uani 1 1 d U . . H12G H 0.2288 0.2083 0.2834 0.165 Uiso 1 1 calc R . . H12H H 0.2257 0.0632 0.2619 0.165 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 Ru2 0.0450(2) 0.0504(2) 0.0457(2) -0.00053(17) 0.01612(17) 0.00864(18) Ru1 0.0441(2) 0.0562(2) 0.04038(19) 0.00842(18) 0.01513(16) 0.01128(18) C1 0.089(3) 0.079(3) 0.060(3) -0.012(2) 0.016(2) -0.017(3) C2 0.066(3) 0.085(3) 0.056(2) -0.009(2) 0.009(2) 0.003(3) C3 0.073(3) 0.076(3) 0.046(2) 0.000(2) 0.012(2) 0.005(2) C4 0.077(3) 0.085(3) 0.046(2) -0.005(2) 0.024(2) 0.006(3) C5 0.090(3) 0.080(3) 0.055(2) -0.016(2) 0.024(2) 0.013(3) C6 0.053(3) 0.121(4) 0.084(3) 0.030(3) 0.036(2) 0.009(3) C7 0.053(2) 0.116(4) 0.095(3) 0.012(3) 0.042(2) 0.023(3) C8 0.048(2) 0.119(4) 0.102(3) 0.043(3) 0.030(3) 0.029(3) C9 0.053(3) 0.143(4) 0.087(3) 0.013(3) 0.020(3) 0.004(3) C10 0.058(3) 0.123(4) 0.102(3) 0.013(3) 0.029(3) -0.004(3) C11 0.057(3) 0.059(3) 0.052(3) 0.003(2) 0.026(2) 0.013(3) C12 0.055(3) 0.054(3) 0.068(3) 0.000(3) 0.024(3) 0.011(3) C13 0.059(3) 0.064(3) 0.050(3) 0.009(3) 0.018(2) 0.022(3) O11 0.090(3) 0.051(2) 0.083(3) 0.010(2) 0.034(2) 0.019(2) O12 0.091(3) 0.093(3) 0.114(3) 0.004(3) 0.072(3) 0.019(2) O13 0.094(3) 0.110(3) 0.066(2) 0.030(2) 0.049(2) 0.033(2) C14 0.048(2) 0.047(3) 0.041(2) 0.0065(19) 0.0129(19) 0.010(2) C15 0.048(2) 0.046(2) 0.048(2) 0.0047(19) 0.0161(18) 0.0070(19) C16 0.045(2) 0.049(2) 0.053(2) -0.0013(18) 0.0191(17) -0.0022(18) C17 0.049(2) 0.052(2) 0.056(2) 0.0006(19) 0.0250(18) 0.0014(19) C18 0.055(2) 0.070(3) 0.061(2) -0.004(2) 0.017(2) 0.009(2) C19 0.063(3) 0.084(3) 0.072(3) 0.005(3) 0.015(2) 0.015(3) C20 0.067(3) 0.071(3) 0.086(3) 0.009(3) 0.029(2) 0.016(3) C21 0.078(3) 0.061(3) 0.083(3) -0.002(2) 0.032(2) 0.011(2) C22 0.065(3) 0.055(3) 0.068(3) 0.000(2) 0.026(2) 0.007(2) C23 0.045(2) 0.064(2) 0.050(2) -0.0081(19) 0.0204(17) -0.0087(19) C24 0.051(2) 0.098(3) 0.059(2) -0.004(2) 0.020(2) -0.012(2) C25 0.078(3) 0.102(3) 0.052(2) -0.003(2) 0.024(2) -0.022(3) C26 0.077(3) 0.099(3) 0.054(3) -0.008(3) 0.008(2) -0.026(3) C27 0.066(3) 0.122(4) 0.070(3) -0.015(3) 0.009(2) -0.035(3) C28 0.065(3) 0.105(3) 0.059(2) -0.011(3) 0.020(2) -0.035(3) Ru11 0.0433(2) 0.03628(19) 0.04359(19) 0.00078(16) 0.01941(16) 0.00319(16) Ru12 0.03949(19) 0.0430(2) 0.03710(18) -0.00225(16) 0.01196(15) 0.00409(16) C31 0.065(3) 0.073(3) 0.090(3) 0.000(3) 0.050(2) -0.002(2) C32 0.076(3) 0.066(3) 0.080(3) -0.001(2) 0.058(2) 0.005(2) C33 0.084(3) 0.093(3) 0.069(3) 0.000(3) 0.052(2) -0.005(3) C34 0.092(3) 0.093(3) 0.083(3) 0.031(3) 0.058(2) 0.017(3) C35 0.088(3) 0.066(3) 0.101(3) 0.010(3) 0.064(3) -0.005(3) C36 0.064(3) 0.093(3) 0.050(2) 0.004(3) 0.008(2) -0.001(3) C37 0.063(3) 0.079(3) 0.064(3) -0.008(3) -0.009(2) 0.003(3) C38 0.050(3) 0.111(3) 0.074(3) 0.012(3) 0.002(2) -0.012(3) C39 0.054(3) 0.116(4) 0.073(3) -0.026(3) -0.002(2) 0.031(3) C40 0.070(3) 0.070(3) 0.073(3) 0.011(3) -0.029(3) 0.000(3) C41 0.050(3) 0.045(3) 0.050(3) -0.001(2) 0.014(2) 0.006(2) C43 0.054(3) 0.045(3) 0.053(3) -0.005(2) 0.011(2) 0.011(2) C42 0.046(3) 0.064(3) 0.057(3) 0.000(3) 0.023(2) 0.011(2) O41 0.064(2) 0.042(2) 0.106(3) -0.004(2) 0.022(2) 0.0075(18) O43 0.108(3) 0.070(3) 0.061(2) -0.021(2) -0.002(2) 0.018(2) O42 0.094(3) 0.126(4) 0.052(2) 0.006(2) 0.041(2) 0.027(3) C44 0.049(2) 0.033(2) 0.039(2) -0.0033(17) 0.0195(18) -0.0011(19) C45 0.044(2) 0.033(2) 0.0420(19) -0.0014(17) 0.0194(17) 0.0031(17) C46 0.0395(19) 0.043(2) 0.0392(18) 0.0004(16) 0.0167(15) 0.0046(17) C47 0.050(2) 0.043(2) 0.0393(19) 0.0000(16) 0.0186(16) 0.0033(18) C48 0.059(2) 0.051(2) 0.052(2) 0.006(2) 0.013(2) 0.003(2) C49 0.077(3) 0.052(3) 0.056(2) 0.013(2) 0.018(2) 0.006(2) C50 0.076(3) 0.055(3) 0.062(3) 0.008(2) 0.031(2) -0.004(2) C51 0.063(3) 0.057(3) 0.061(2) 0.006(2) 0.024(2) -0.005(2) C52 0.054(2) 0.052(2) 0.048(2) 0.0067(19) 0.0198(19) 0.000(2) C53 0.043(2) 0.047(2) 0.0444(19) 0.0051(17) 0.0149(17) 0.0032(18) C54 0.055(2) 0.067(3) 0.048(2) 0.003(2) 0.0151(19) -0.002(2) C55 0.065(3) 0.073(3) 0.054(2) 0.001(2) 0.005(2) -0.006(2) C56 0.054(3) 0.066(3) 0.075(3) 0.009(2) -0.001(2) -0.012(2) C57 0.048(2) 0.059(3) 0.081(3) 0.011(2) 0.016(2) -0.001(2) C58 0.046(2) 0.049(2) 0.061(2) 0.006(2) 0.0176(19) 0.006(2) B1 0.040(3) 0.040(3) 0.048(3) -0.003(2) 0.017(2) 0.003(2) C61 0.044(2) 0.034(2) 0.054(2) -0.0006(18) 0.0166(18) -0.0014(17) C62 0.048(2) 0.057(2) 0.054(2) 0.000(2) 0.0138(19) -0.007(2) C63 0.053(2) 0.068(3) 0.063(3) 0.005(2) 0.007(2) -0.009(2) C64 0.045(2) 0.060(3) 0.078(3) -0.002(2) 0.011(2) -0.009(2) C65 0.046(2) 0.049(2) 0.077(3) -0.004(2) 0.025(2) -0.004(2) C66 0.046(2) 0.037(2) 0.059(2) -0.0011(19) 0.0193(18) 0.0015(19) C67 0.075(3) 0.056(3) 0.056(2) 0.007(2) 0.029(2) 0.015(2) C68 0.096(3) 0.074(3) 0.057(2) 0.008(2) 0.035(2) 0.014(3) C69 0.096(3) 0.071(3) 0.067(3) 0.021(2) 0.035(2) 0.004(3) C70 0.082(3) 0.052(3) 0.075(3) 0.015(2) 0.030(2) -0.001(2) C71 0.062(2) 0.047(2) 0.060(2) 0.005(2) 0.025(2) 0.001(2) C72 0.047(2) 0.047(2) 0.052(2) 0.0039(19) 0.0221(18) 0.0085(19) C73 0.040(2) 0.043(2) 0.050(2) -0.0021(18) 0.0217(17) 0.0072(18) C74 0.043(2) 0.045(2) 0.060(2) 0.0004(19) 0.0240(19) 0.0047(19) C75 0.058(2) 0.046(2) 0.074(3) 0.000(2) 0.033(2) 0.005(2) C76 0.060(2) 0.047(2) 0.076(3) -0.019(2) 0.035(2) -0.006(2) C77 0.055(2) 0.058(3) 0.061(2) -0.019(2) 0.023(2) -0.005(2) C78 0.048(2) 0.052(2) 0.053(2) -0.006(2) 0.0165(19) 0.004(2) C79 0.060(2) 0.034(2) 0.053(2) 0.0011(18) 0.029(2) 0.0015(19) C80 0.060(2) 0.043(2) 0.063(2) 0.002(2) 0.030(2) 0.011(2) C81 0.069(3) 0.053(3) 0.082(3) 0.004(2) 0.042(2) 0.013(2) C82 0.086(3) 0.054(3) 0.089(3) -0.005(2) 0.052(3) 0.012(2) C83 0.093(3) 0.056(3) 0.084(3) -0.019(2) 0.039(3) 0.002(3) C84 0.073(3) 0.050(3) 0.076(3) -0.012(2) 0.032(2) -0.002(2) B2 0.041(3) 0.049(3) 0.043(3) 0.003(2) 0.016(2) 0.000(2) C91 0.037(2) 0.047(2) 0.075(3) 0.001(2) 0.018(2) 0.0001(19) C92 0.056(3) 0.060(3) 0.100(3) -0.006(3) 0.025(2) 0.006(2) C93 0.076(3) 0.063(3) 0.120(4) -0.012(3) 0.022(3) 0.011(3) C94 0.080(3) 0.056(3) 0.127(4) 0.002(3) 0.014(3) -0.003(3) C95 0.067(3) 0.060(3) 0.110(3) 0.018(3) 0.019(3) -0.010(3) C96 0.054(2) 0.051(3) 0.086(3) 0.014(2) 0.019(2) -0.003(2) C97 0.049(2) 0.056(2) 0.044(2) 0.0180(19) 0.0184(18) 0.012(2) C98 0.047(2) 0.074(3) 0.056(2) 0.016(2) 0.019(2) 0.013(2) C99 0.052(2) 0.100(3) 0.067(3) 0.026(3) 0.020(2) 0.017(3) C100 0.068(3) 0.103(3) 0.064(3) 0.021(3) 0.030(2) 0.037(3) C101 0.081(3) 0.085(3) 0.068(3) 0.009(2) 0.026(2) 0.034(3) C102 0.064(3) 0.067(3) 0.057(2) 0.012(2) 0.024(2) 0.017(2) C103 0.047(2) 0.042(2) 0.044(2) 0.0028(18) 0.0141(18) 0.0029(19) C104 0.060(2) 0.056(2) 0.048(2) 0.002(2) 0.0158(19) 0.007(2) C105 0.066(3) 0.057(3) 0.050(2) -0.008(2) 0.004(2) 0.008(2) C106 0.055(3) 0.054(3) 0.068(3) -0.004(2) -0.004(2) -0.006(2) C107 0.050(2) 0.073(3) 0.073(3) 0.006(2) 0.011(2) -0.007(2) C108 0.049(2) 0.066(3) 0.053(2) 0.005(2) 0.014(2) -0.001(2) C109 0.041(2) 0.065(3) 0.040(2) 0.0027(19) 0.0150(17) 0.006(2) C110 0.051(2) 0.083(3) 0.046(2) -0.005(2) 0.0133(19) 0.007(2) C111 0.059(3) 0.111(3) 0.047(2) -0.007(3) 0.015(2) 0.018(3) C112 0.063(3) 0.117(4) 0.051(2) 0.020(3) 0.028(2) 0.018(3) C113 0.066(3) 0.099(3) 0.061(3) 0.027(3) 0.024(2) 0.003(3) C114 0.059(2) 0.077(3) 0.047(2) 0.012(2) 0.016(2) 0.000(2) O100 0.118(4) 0.193(6) 0.114(4) 0.057(4) 0.063(4) 0.017(4) C121 0.137(5) 0.200(6) 0.120(5) 0.053(5) 0.074(5) 0.011(5) C122 0.140(5) 0.190(6) 0.137(5) 0.060(4) 0.070(4) 0.019(5) C123 0.138(5) 0.187(6) 0.137(5) 0.054(4) 0.055(5) 0.024(5) C124 0.125(5) 0.167(6) 0.128(5) 0.044(5) 0.062(5) 0.020(5) _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 Ru2 C12 1.883(5) . ? Ru2 C11 1.979(5) . ? Ru2 C14 2.039(5) . ? Ru2 C2 2.203(5) . ? Ru2 C1 2.238(5) . ? Ru2 C3 2.239(5) . ? Ru2 C5 2.251(5) . ? Ru2 C4 2.261(5) . ? Ru2 Ru1 2.7793(6) . ? Ru1 C13 1.901(5) . ? Ru1 C14 2.154(4) . ? Ru1 C15 2.184(4) . ? Ru1 C11 2.185(5) . ? Ru1 C9 2.193(6) . ? Ru1 C8 2.199(5) . ? Ru1 C6 2.227(5) . ? Ru1 C10 2.228(6) . ? Ru1 C7 2.230(5) . ? C1 C5 1.401(8) . ? C1 C2 1.426(8) . ? C1 H1 0.9300 . ? C2 C3 1.395(7) . ? C2 H2 0.9300 . ? C3 C4 1.388(7) . ? C3 H3 0.9300 . ? C4 C5 1.394(8) . ? C4 H4 0.9300 . ? C5 H5 0.9300 . ? C6 C7 1.372(8) . ? C6 C10 1.384(9) . ? C6 H6 0.9300 . ? C7 C8 1.394(8) . ? C7 H7 0.9300 . ? C8 C9 1.388(9) . ? C8 H8 0.9300 . ? C9 C10 1.385(9) . ? C9 H9 0.9300 . ? C10 H10 0.9300 . ? C11 O11 1.155(5) . ? C12 O12 1.127(5) . ? C13 O13 1.126(5) . ? C14 C15 1.355(6) . ? C14 H14 0.962(11) . ? C15 C16 1.326(6) . ? C16 C17 1.493(6) . ? C16 C23 1.494(6) . ? C17 C18 1.386(6) . ? C17 C22 1.394(6) . ? C18 C19 1.379(7) . ? C18 H18 0.9300 . ? C19 C20 1.366(7) . ? C19 H19 0.9300 . ? C20 C21 1.355(7) . ? C20 H20 0.9300 . ? C21 C22 1.385(7) . ? C21 H21 0.9300 . ? C22 H22 0.9300 . ? C23 C28 1.360(6) . ? C23 C24 1.366(6) . ? C24 C25 1.384(7) . ? C24 H24 0.9300 . ? C25 C26 1.337(7) . ? C25 H25 0.9300 . ? C26 C27 1.347(8) . ? C26 H26 0.9300 . ? C27 C28 1.373(7) . ? C27 H27 0.9300 . ? C28 H28 0.9300 . ? Ru11 C43 1.895(5) . ? Ru11 C44 2.168(4) . ? Ru11 C41 2.175(5) . ? Ru11 C45 2.182(4) . ? Ru11 C31 2.188(5) . ? Ru11 C35 2.206(5) . ? Ru11 C32 2.208(5) . ? Ru11 C33 2.231(5) . ? Ru11 C34 2.234(5) . ? Ru11 Ru12 2.7819(6) . ? Ru12 C42 1.875(5) . ? Ru12 C41 1.972(5) . ? Ru12 C44 2.049(4) . ? Ru12 C38 2.196(5) . ? Ru12 C39 2.210(5) . ? Ru12 C40 2.240(5) . ? Ru12 C37 2.248(5) . ? Ru12 C36 2.249(5) . ? C31 C32 1.392(7) . ? C31 C35 1.418(7) . ? C31 H31 0.9300 . ? C32 C33 1.385(7) . ? C32 H32 0.9300 . ? C33 C34 1.401(8) . ? C33 H33 0.9300 . ? C34 C35 1.382(8) . ? C34 H34 0.9300 . ? C35 H35 0.9300 . ? C36 C37 1.342(8) . ? C36 C40 1.396(8) . ? C36 H36 0.9300 . ? C37 C38 1.353(8) . ? C37 H37 0.9300 . ? C38 C39 1.365(9) . ? C38 H38 0.9300 . ? C39 C40 1.398(9) . ? C39 H39 0.9300 . ? C40 H40 0.9300 . ? C41 O41 1.156(5) . ? C43 O43 1.124(5) . ? C42 O42 1.138(5) . ? C44 C45 1.360(6) . ? C44 H44 0.966(11) . ? C45 C46 1.329(5) . ? C46 C53 1.488(6) . ? C46 C47 1.492(6) . ? C47 C52 1.385(6) . ? C47 C48 1.395(6) . ? C48 C49 1.379(6) . ? C48 H48 0.9300 . ? C49 C50 1.363(7) . ? C49 H49 0.9300 . ? C50 C51 1.368(6) . ? C50 H50 0.9300 . ? C51 C52 1.376(6) . ? C51 H51 0.9300 . ? C52 H52 0.9300 . ? C53 C58 1.382(6) . ? C53 C54 1.387(6) . ? C54 C55 1.382(7) . ? C54 H54 0.9300 . ? C55 C56 1.371(7) . ? C55 H55 0.9300 . ? C56 C57 1.359(7) . ? C56 H56 0.9300 . ? C57 C58 1.384(6) . ? C57 H57 0.9300 . ? C58 H58 0.9300 . ? B1 C72 1.642(6) . ? B1 C61 1.646(6) . ? B1 C73 1.659(6) . ? B1 C79 1.660(6) . ? C61 C62 1.395(6) . ? C61 C66 1.410(6) . ? C62 C63 1.380(6) . ? C62 H62 0.9300 . ? C63 C64 1.372(7) . ? C63 H63 0.9300 . ? C64 C65 1.355(7) . ? C64 H64 0.9300 . ? C65 C66 1.386(6) . ? C65 H65 0.9300 . ? C66 H66 0.9300 . ? C67 C72 1.389(6) . ? C67 C68 1.391(7) . ? C67 H67 0.9300 . ? C68 C69 1.362(7) . ? C68 H68 0.9300 . ? C69 C70 1.374(7) . ? C69 H69 0.9300 . ? C70 C71 1.384(6) . ? C70 H70 0.9300 . ? C71 C72 1.394(6) . ? C71 H71 0.9300 . ? C73 C74 1.398(6) . ? C73 C78 1.402(6) . ? C74 C75 1.389(6) . ? C74 H74 0.9300 . ? C75 C76 1.363(6) . ? C75 H75 0.9300 . ? C76 C77 1.371(7) . ? C76 H76 0.9300 . ? C77 C78 1.380(6) . ? C77 H77 0.9300 . ? C78 H78 0.9300 . ? C79 C80 1.381(6) . ? C79 C84 1.396(6) . ? C80 C81 1.383(6) . ? C80 H80 0.9300 . ? C81 C82 1.361(7) . ? C81 H81 0.9300 . ? C82 C83 1.359(7) . ? C82 H82 0.9300 . ? C83 C84 1.402(7) . ? C83 H83 0.9300 . ? C84 H84 0.9300 . ? B2 C109 1.639(6) . ? B2 C103 1.641(6) . ? B2 C91 1.641(7) . ? B2 C97 1.647(7) . ? C91 C92 1.381(7) . ? C91 C96 1.384(7) . ? C92 C93 1.393(8) . ? C92 H92 0.9300 . ? C93 C94 1.350(9) . ? C93 H93 0.9300 . ? C94 C95 1.348(9) . ? C94 H94 0.9300 . ? C95 C96 1.396(7) . ? C95 H95 0.9300 . ? C96 H96 0.9300 . ? C97 C98 1.390(6) . ? C97 C102 1.392(7) . ? C98 C99 1.397(7) . ? C98 H98 0.9300 . ? C99 C100 1.363(8) . ? C99 H99 0.9300 . ? C100 C101 1.354(8) . ? C100 H100 0.9300 . ? C101 C102 1.387(7) . ? C101 H101 0.9300 . ? C102 H102 0.9300 . ? C103 C108 1.390(6) . ? C103 C104 1.393(6) . ? C104 C105 1.390(6) . ? C104 H104 0.9300 . ? C105 C106 1.354(7) . ? C105 H105 0.9300 . ? C106 C107 1.358(7) . ? C106 H106 0.9300 . ? C107 C108 1.382(6) . ? C107 H107 0.9300 . ? C108 H108 0.9300 . ? C109 C110 1.391(6) . ? C109 C114 1.394(7) . ? C110 C111 1.412(7) . ? C110 H110 0.9300 . ? C111 C112 1.341(8) . ? C111 H111 0.9300 . ? C112 C113 1.348(8) . ? C112 H112 0.9300 . ? C113 C114 1.373(6) . ? C113 H113 0.9300 . ? C114 H114 0.9300 . ? O100 C121 1.374(8) . ? O100 C124 1.390(8) . ? C121 C122 1.429(10) . ? C121 H12A 0.9700 . ? C121 H12B 0.9700 . ? C122 C123 1.409(10) . ? C122 H12C 0.9700 . ? C122 H12D 0.9700 . ? C123 C124 1.442(10) . ? C123 H12E 0.9700 . ? C123 H12F 0.9700 . ? C124 H12G 0.9700 . ? C124 H12H 0.9700 . ? 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 C12 Ru2 C11 90.6(2) . . ? C12 Ru2 C14 90.8(2) . . ? C11 Ru2 C14 101.53(19) . . ? C12 Ru2 C2 96.5(2) . . ? C11 Ru2 C2 138.7(2) . . ? C14 Ru2 C2 119.0(2) . . ? C12 Ru2 C1 104.1(2) . . ? C11 Ru2 C1 101.3(2) . . ? C14 Ru2 C1 152.5(2) . . ? C2 Ru2 C1 37.5(2) . . ? C12 Ru2 C3 122.9(2) . . ? C11 Ru2 C3 144.10(19) . . ? C14 Ru2 C3 91.26(19) . . ? C2 Ru2 C3 36.59(19) . . ? C1 Ru2 C3 61.2(2) . . ? C12 Ru2 C5 138.1(2) . . ? C11 Ru2 C5 87.1(2) . . ? C14 Ru2 C5 130.6(2) . . ? C2 Ru2 C5 60.9(2) . . ? C1 Ru2 C5 36.4(2) . . ? C3 Ru2 C5 59.9(2) . . ? C12 Ru2 C4 157.2(2) . . ? C11 Ru2 C4 108.59(19) . . ? C14 Ru2 C4 97.0(2) . . ? C2 Ru2 C4 61.0(2) . . ? C1 Ru2 C4 61.0(2) . . ? C3 Ru2 C4 35.93(18) . . ? C5 Ru2 C4 35.98(19) . . ? C12 Ru2 Ru1 94.07(15) . . ? C11 Ru2 Ru1 51.37(15) . . ? C14 Ru2 Ru1 50.28(12) . . ? C2 Ru2 Ru1 165.12(17) . . ? C1 Ru2 Ru1 147.79(17) . . ? C3 Ru2 Ru1 128.57(15) . . ? C5 Ru2 Ru1 116.10(15) . . ? C4 Ru2 Ru1 107.42(15) . . ? C13 Ru1 C14 106.61(18) . . ? C13 Ru1 C15 81.39(18) . . ? C14 Ru1 C15 36.40(16) . . ? C13 Ru1 C11 80.0(2) . . ? C14 Ru1 C11 91.67(18) . . ? C15 Ru1 C11 112.93(17) . . ? C13 Ru1 C9 97.8(2) . . ? C14 Ru1 C9 135.1(2) . . ? C15 Ru1 C9 116.1(3) . . ? C11 Ru1 C9 129.9(3) . . ? C13 Ru1 C8 101.6(2) . . ? C14 Ru1 C8 151.8(2) . . ? C15 Ru1 C8 152.9(2) . . ? C11 Ru1 C8 94.1(2) . . ? C9 Ru1 C8 36.8(2) . . ? C13 Ru1 C6 158.2(2) . . ? C14 Ru1 C6 91.9(2) . . ? C15 Ru1 C6 108.9(2) . . ? C11 Ru1 C6 111.7(2) . . ? C9 Ru1 C6 60.4(2) . . ? C8 Ru1 C6 60.4(2) . . ? C13 Ru1 C10 126.1(2) . . ? C14 Ru1 C10 100.3(2) . . ? C15 Ru1 C10 95.1(2) . . ? C11 Ru1 C10 145.3(2) . . ? C9 Ru1 C10 36.5(2) . . ? C8 Ru1 C10 61.1(3) . . ? C6 Ru1 C10 36.2(2) . . ? C13 Ru1 C7 134.2(2) . . ? C14 Ru1 C7 116.8(2) . . ? C15 Ru1 C7 143.8(2) . . ? C11 Ru1 C7 84.8(2) . . ? C9 Ru1 C7 61.1(3) . . ? C8 Ru1 C7 36.7(2) . . ? C6 Ru1 C7 35.8(2) . . ? C10 Ru1 C7 60.7(3) . . ? C13 Ru1 Ru2 96.65(15) . . ? C14 Ru1 Ru2 46.74(13) . . ? C15 Ru1 Ru2 74.62(12) . . ? C11 Ru1 Ru2 45.03(13) . . ? C9 Ru1 Ru2 163.13(19) . . ? C8 Ru1 Ru2 130.8(2) . . ? C6 Ru1 Ru2 104.59(16) . . ? C10 Ru1 Ru2 134.49(18) . . ? C7 Ru1 Ru2 102.36(17) . . ? C5 C1 C2 106.1(6) . . ? C5 C1 Ru2 72.3(3) . . ? C2 C1 Ru2 69.9(3) . . ? C5 C1 H1 127.0 . . ? C2 C1 H1 127.0 . . ? Ru2 C1 H1 122.5 . . ? C3 C2 C1 107.8(5) . . ? C3 C2 Ru2 73.1(3) . . ? C1 C2 Ru2 72.6(3) . . ? C3 C2 H2 126.1 . . ? C1 C2 H2 126.1 . . ? Ru2 C2 H2 120.0 . . ? C4 C3 C2 109.0(6) . . ? C4 C3 Ru2 72.9(3) . . ? C2 C3 Ru2 70.3(3) . . ? C4 C3 H3 125.5 . . ? C2 C3 H3 125.5 . . ? Ru2 C3 H3 122.9 . . ? C3 C4 C5 107.4(6) . . ? C3 C4 Ru2 71.2(3) . . ? C5 C4 Ru2 71.6(3) . . ? C3 C4 H4 126.3 . . ? C5 C4 H4 126.3 . . ? Ru2 C4 H4 122.6 . . ? C4 C5 C1 109.7(6) . . ? C4 C5 Ru2 72.4(3) . . ? C1 C5 Ru2 71.3(3) . . ? C4 C5 H5 125.2 . . ? C1 C5 H5 125.2 . . ? Ru2 C5 H5 122.7 . . ? C7 C6 C10 109.7(6) . . ? C7 C6 Ru1 72.2(3) . . ? C10 C6 Ru1 71.9(3) . . ? C7 C6 H6 125.2 . . ? C10 C6 H6 125.2 . . ? Ru1 C6 H6 122.3 . . ? C6 C7 C8 107.1(7) . . ? C6 C7 Ru1 71.9(3) . . ? C8 C7 Ru1 70.4(3) . . ? C6 C7 H7 126.4 . . ? C8 C7 H7 126.4 . . ? Ru1 C7 H7 122.9 . . ? C9 C8 C7 107.8(6) . . ? C9 C8 Ru1 71.3(4) . . ? C7 C8 Ru1 72.9(3) . . ? C9 C8 H8 126.1 . . ? C7 C8 H8 126.1 . . ? Ru1 C8 H8 121.4 . . ? C10 C9 C8 108.5(7) . . ? C10 C9 Ru1 73.1(4) . . ? C8 C9 Ru1 71.8(4) . . ? C10 C9 H9 125.8 . . ? C8 C9 H9 125.8 . . ? Ru1 C9 H9 121.0 . . ? C6 C10 C9 106.9(7) . . ? C6 C10 Ru1 71.9(4) . . ? C9 C10 Ru1 70.4(4) . . ? C6 C10 H10 126.6 . . ? C9 C10 H10 126.6 . . ? Ru1 C10 H10 122.9 . . ? O11 C11 Ru2 146.0(4) . . ? O11 C11 Ru1 130.2(4) . . ? Ru2 C11 Ru1 83.6(2) . . ? O12 C12 Ru2 177.9(5) . . ? O13 C13 Ru1 177.0(5) . . ? C15 C14 Ru2 126.4(4) . . ? C15 C14 Ru1 73.0(3) . . ? Ru2 C14 Ru1 82.98(16) . . ? C15 C14 H14 117(3) . . ? Ru2 C14 H14 116(3) . . ? Ru1 C14 H14 114(3) . . ? C16 C15 C14 151.7(4) . . ? C16 C15 Ru1 137.7(3) . . ? C14 C15 Ru1 70.6(3) . . ? C15 C16 C17 119.8(4) . . ? C15 C16 C23 120.9(4) . . ? C17 C16 C23 119.3(4) . . ? C18 C17 C22 117.1(5) . . ? C18 C17 C16 122.5(4) . . ? C22 C17 C16 120.3(4) . . ? C19 C18 C17 121.5(5) . . ? C19 C18 H18 119.3 . . ? C17 C18 H18 119.3 . . ? C20 C19 C18 119.9(5) . . ? C20 C19 H19 120.0 . . ? C18 C19 H19 120.0 . . ? C21 C20 C19 120.3(5) . . ? C21 C20 H20 119.9 . . ? C19 C20 H20 119.9 . . ? C20 C21 C22 120.3(5) . . ? C20 C21 H21 119.8 . . ? C22 C21 H21 119.8 . . ? C21 C22 C17 120.9(5) . . ? C21 C22 H22 119.6 . . ? C17 C22 H22 119.6 . . ? C28 C23 C24 116.6(5) . . ? C28 C23 C16 121.2(4) . . ? C24 C23 C16 122.2(4) . . ? C23 C24 C25 121.9(5) . . ? C23 C24 H24 119.0 . . ? C25 C24 H24 119.0 . . ? C26 C25 C24 119.9(5) . . ? C26 C25 H25 120.0 . . ? C24 C25 H25 120.0 . . ? C25 C26 C27 119.2(5) . . ? C25 C26 H26 120.4 . . ? C27 C26 H26 120.4 . . ? C26 C27 C28 121.1(5) . . ? C26 C27 H27 119.4 . . ? C28 C27 H27 119.4 . . ? C23 C28 C27 121.2(5) . . ? C23 C28 H28 119.4 . . ? C27 C28 H28 119.4 . . ? C43 Ru11 C44 111.44(19) . . ? C43 Ru11 C41 79.26(18) . . ? C44 Ru11 C41 91.41(17) . . ? C43 Ru11 C45 83.64(18) . . ? C44 Ru11 C45 36.42(15) . . ? C41 Ru11 C45 109.47(16) . . ? C43 Ru11 C31 94.0(2) . . ? C44 Ru11 C31 131.64(18) . . ? C41 Ru11 C31 134.7(2) . . ? C45 Ru11 C31 114.27(18) . . ? C43 Ru11 C35 96.4(2) . . ? C44 Ru11 C35 151.8(2) . . ? C41 Ru11 C35 98.0(2) . . ? C45 Ru11 C35 151.93(19) . . ? C31 Ru11 C35 37.66(19) . . ? C43 Ru11 C32 124.7(2) . . ? C44 Ru11 C32 97.25(18) . . ? C41 Ru11 C32 148.02(19) . . ? C45 Ru11 C32 95.21(17) . . ? C31 Ru11 C32 36.92(18) . . ? C35 Ru11 C32 61.7(2) . . ? C43 Ru11 C33 154.8(2) . . ? C44 Ru11 C33 90.70(19) . . ? C41 Ru11 C33 113.3(2) . . ? C45 Ru11 C33 110.42(19) . . ? C31 Ru11 C33 61.4(2) . . ? C35 Ru11 C33 61.2(2) . . ? C32 Ru11 C33 36.35(19) . . ? C43 Ru11 C34 128.6(2) . . ? C44 Ru11 C34 118.5(2) . . ? C41 Ru11 C34 87.9(2) . . ? C45 Ru11 C34 146.6(2) . . ? C31 Ru11 C34 61.5(2) . . ? C35 Ru11 C34 36.3(2) . . ? C32 Ru11 C34 60.9(2) . . ? C33 Ru11 C34 36.6(2) . . ? C43 Ru11 Ru12 101.11(15) . . ? C44 Ru11 Ru12 46.91(11) . . ? C41 Ru11 Ru12 44.84(13) . . ? C45 Ru11 Ru12 73.59(11) . . ? C31 Ru11 Ru12 163.81(16) . . ? C35 Ru11 Ru12 133.21(16) . . ? C32 Ru11 Ru12 131.65(15) . . ? C33 Ru11 Ru12 102.90(15) . . ? C34 Ru11 Ru12 103.83(16) . . ? C42 Ru12 C41 91.3(2) . . ? C42 Ru12 C44 87.64(18) . . ? C41 Ru12 C44 101.24(17) . . ? C42 Ru12 C38 100.8(2) . . ? C41 Ru12 C38 143.5(2) . . ? C44 Ru12 C38 113.5(2) . . ? C42 Ru12 C39 100.6(2) . . ? C41 Ru12 C39 108.0(2) . . ? C44 Ru12 C39 149.3(2) . . ? C38 Ru12 C39 36.1(2) . . ? C42 Ru12 C40 131.2(2) . . ? C41 Ru12 C40 85.9(2) . . ? C44 Ru12 C40 140.7(2) . . ? C38 Ru12 C40 60.2(2) . . ? C39 Ru12 C40 36.6(2) . . ? C42 Ru12 C37 130.5(2) . . ? C41 Ru12 C37 136.7(2) . . ? C44 Ru12 C37 92.7(2) . . ? C38 Ru12 C37 35.4(2) . . ? C39 Ru12 C37 59.4(2) . . ? C40 Ru12 C37 59.2(2) . . ? C42 Ru12 C36 159.2(2) . . ? C41 Ru12 C36 102.0(2) . . ? C44 Ru12 C36 105.1(2) . . ? C38 Ru12 C36 59.3(2) . . ? C39 Ru12 C36 60.2(2) . . ? C40 Ru12 C36 36.2(2) . . ? C37 Ru12 C36 34.7(2) . . ? C42 Ru12 Ru11 94.50(14) . . ? C41 Ru12 Ru11 51.05(13) . . ? C44 Ru12 Ru11 50.60(12) . . ? C38 Ru12 Ru11 157.7(2) . . ? C39 Ru12 Ru11 154.7(2) . . ? C40 Ru12 Ru11 119.66(19) . . ? C37 Ru12 Ru11 122.99(18) . . ? C36 Ru12 Ru11 106.28(15) . . ? C32 C31 C35 107.3(5) . . ? C32 C31 Ru11 72.3(3) . . ? C35 C31 Ru11 71.8(3) . . ? C32 C31 H31 126.4 . . ? C35 C31 H31 126.4 . . ? Ru11 C31 H31 121.3 . . ? C33 C32 C31 108.7(5) . . ? C33 C32 Ru11 72.7(3) . . ? C31 C32 Ru11 70.8(3) . . ? C33 C32 H32 125.6 . . ? C31 C32 H32 125.6 . . ? Ru11 C32 H32 122.5 . . ? C32 C33 C34 107.9(6) . . ? C32 C33 Ru11 70.9(3) . . ? C34 C33 Ru11 71.8(3) . . ? C32 C33 H33 126.1 . . ? C34 C33 H33 126.1 . . ? Ru11 C33 H33 122.8 . . ? C35 C34 C33 108.4(6) . . ? C35 C34 Ru11 70.7(3) . . ? C33 C34 Ru11 71.6(3) . . ? C35 C34 H34 125.8 . . ? C33 C34 H34 125.8 . . ? Ru11 C34 H34 123.5 . . ? C34 C35 C31 107.7(6) . . ? C34 C35 Ru11 73.0(3) . . ? C31 C35 Ru11 70.5(3) . . ? C34 C35 H35 126.1 . . ? C31 C35 H35 126.1 . . ? Ru11 C35 H35 122.1 . . ? C37 C36 C40 108.1(6) . . ? C37 C36 Ru12 72.6(3) . . ? C40 C36 Ru12 71.5(3) . . ? C37 C36 H36 125.9 . . ? C40 C36 H36 125.9 . . ? Ru12 C36 H36 121.7 . . ? C36 C37 C38 109.3(6) . . ? C36 C37 Ru12 72.7(3) . . ? C38 C37 Ru12 70.2(3) . . ? C36 C37 H37 125.3 . . ? C38 C37 H37 125.3 . . ? Ru12 C37 H37 123.4 . . ? C37 C38 C39 108.8(7) . . ? C37 C38 Ru12 74.4(3) . . ? C39 C38 Ru12 72.5(3) . . ? C37 C38 H38 125.6 . . ? C39 C38 H38 125.6 . . ? Ru12 C38 H38 119.3 . . ? C38 C39 C40 107.3(6) . . ? C38 C39 Ru12 71.4(3) . . ? C40 C39 Ru12 72.9(3) . . ? C38 C39 H39 126.3 . . ? C40 C39 H39 126.3 . . ? Ru12 C39 H39 121.2 . . ? C36 C40 C39 106.4(6) . . ? C36 C40 Ru12 72.2(3) . . ? C39 C40 Ru12 70.5(3) . . ? C36 C40 H40 126.8 . . ? C39 C40 H40 126.8 . . ? Ru12 C40 H40 122.2 . . ? O41 C41 Ru12 146.0(4) . . ? O41 C41 Ru11 129.6(4) . . ? Ru12 C41 Ru11 84.10(18) . . ? O43 C43 Ru11 175.1(5) . . ? O42 C42 Ru12 178.7(5) . . ? C45 C44 Ru12 122.9(3) . . ? C45 C44 Ru11 72.4(2) . . ? Ru12 C44 Ru11 82.50(15) . . ? C45 C44 H44 117(2) . . ? Ru12 C44 H44 120(2) . . ? Ru11 C44 H44 113(2) . . ? C46 C45 C44 151.5(4) . . ? C46 C45 Ru11 137.3(3) . . ? C44 C45 Ru11 71.2(2) . . ? C45 C46 C53 121.2(4) . . ? C45 C46 C47 120.7(4) . . ? C53 C46 C47 118.0(4) . . ? C52 C47 C48 117.6(4) . . ? C52 C47 C46 122.5(4) . . ? C48 C47 C46 119.7(4) . . ? C49 C48 C47 120.8(5) . . ? C49 C48 H48 119.6 . . ? C47 C48 H48 119.6 . . ? C50 C49 C48 120.5(5) . . ? C50 C49 H49 119.8 . . ? C48 C49 H49 119.8 . . ? C49 C50 C51 119.5(5) . . ? C49 C50 H50 120.3 . . ? C51 C50 H50 120.3 . . ? C50 C51 C52 120.9(5) . . ? C50 C51 H51 119.5 . . ? C52 C51 H51 119.5 . . ? C51 C52 C47 120.6(4) . . ? C51 C52 H52 119.7 . . ? C47 C52 H52 119.7 . . ? C58 C53 C54 118.9(4) . . ? C58 C53 C46 121.4(4) . . ? C54 C53 C46 119.7(4) . . ? C55 C54 C53 120.5(5) . . ? C55 C54 H54 119.7 . . ? C53 C54 H54 119.7 . . ? C56 C55 C54 119.5(5) . . ? C56 C55 H55 120.3 . . ? C54 C55 H55 120.3 . . ? C57 C56 C55 120.7(5) . . ? C57 C56 H56 119.7 . . ? C55 C56 H56 119.7 . . ? C56 C57 C58 120.3(5) . . ? C56 C57 H57 119.8 . . ? C58 C57 H57 119.8 . . ? C53 C58 C57 120.1(5) . . ? C53 C58 H58 120.0 . . ? C57 C58 H58 120.0 . . ? C72 B1 C61 107.5(4) . . ? C72 B1 C73 112.3(4) . . ? C61 B1 C73 109.9(3) . . ? C72 B1 C79 107.5(3) . . ? C61 B1 C79 112.2(4) . . ? C73 B1 C79 107.4(3) . . ? C62 C61 C66 113.4(4) . . ? C62 C61 B1 125.0(4) . . ? C66 C61 B1 121.7(4) . . ? C63 C62 C61 123.8(5) . . ? C63 C62 H62 118.1 . . ? C61 C62 H62 118.1 . . ? C64 C63 C62 120.0(5) . . ? C64 C63 H63 120.0 . . ? C62 C63 H63 120.0 . . ? C65 C64 C63 119.2(5) . . ? C65 C64 H64 120.4 . . ? C63 C64 H64 120.4 . . ? C64 C65 C66 120.3(5) . . ? C64 C65 H65 119.8 . . ? C66 C65 H65 119.8 . . ? C65 C66 C61 123.2(4) . . ? C65 C66 H66 118.4 . . ? C61 C66 H66 118.4 . . ? C72 C67 C68 123.0(5) . . ? C72 C67 H67 118.5 . . ? C68 C67 H67 118.5 . . ? C69 C68 C67 120.1(5) . . ? C69 C68 H68 120.0 . . ? C67 C68 H68 120.0 . . ? C68 C69 C70 119.3(5) . . ? C68 C69 H69 120.4 . . ? C70 C69 H69 120.4 . . ? C69 C70 C71 120.0(5) . . ? C69 C70 H70 120.0 . . ? C71 C70 H70 120.0 . . ? C70 C71 C72 122.9(5) . . ? C70 C71 H71 118.5 . . ? C72 C71 H71 118.5 . . ? C67 C72 C71 114.8(4) . . ? C67 C72 B1 123.9(4) . . ? C71 C72 B1 121.0(4) . . ? C74 C73 C78 114.1(4) . . ? C74 C73 B1 122.5(4) . . ? C78 C73 B1 123.3(4) . . ? C75 C74 C73 123.2(4) . . ? C75 C74 H74 118.4 . . ? C73 C74 H74 118.4 . . ? C76 C75 C74 120.1(5) . . ? C76 C75 H75 119.9 . . ? C74 C75 H75 119.9 . . ? C75 C76 C77 119.1(5) . . ? C75 C76 H76 120.4 . . ? C77 C76 H76 120.4 . . ? C76 C77 C78 120.4(5) . . ? C76 C77 H77 119.8 . . ? C78 C77 H77 119.8 . . ? C77 C78 C73 123.0(5) . . ? C77 C78 H78 118.5 . . ? C73 C78 H78 118.5 . . ? C80 C79 C84 114.3(4) . . ? C80 C79 B1 120.4(4) . . ? C84 C79 B1 125.0(4) . . ? C79 C80 C81 123.7(5) . . ? C79 C80 H80 118.1 . . ? C81 C80 H80 118.1 . . ? C82 C81 C80 120.3(5) . . ? C82 C81 H81 119.9 . . ? C80 C81 H81 119.9 . . ? C83 C82 C81 119.0(5) . . ? C83 C82 H82 120.5 . . ? C81 C82 H82 120.5 . . ? C82 C83 C84 120.4(5) . . ? C82 C83 H83 119.8 . . ? C84 C83 H83 119.8 . . ? C79 C84 C83 122.3(5) . . ? C79 C84 H84 118.9 . . ? C83 C84 H84 118.9 . . ? C109 B2 C103 110.7(4) . . ? C109 B2 C91 113.1(4) . . ? C103 B2 C91 103.6(4) . . ? C109 B2 C97 105.0(3) . . ? C103 B2 C97 113.2(4) . . ? C91 B2 C97 111.4(4) . . ? C92 C91 C96 114.0(5) . . ? C92 C91 B2 123.9(5) . . ? C96 C91 B2 121.9(5) . . ? C91 C92 C93 122.9(6) . . ? C91 C92 H92 118.5 . . ? C93 C92 H92 118.5 . . ? C94 C93 C92 120.2(7) . . ? C94 C93 H93 119.9 . . ? C92 C93 H93 119.9 . . ? C95 C94 C93 119.7(6) . . ? C95 C94 H94 120.2 . . ? C93 C94 H94 120.2 . . ? C94 C95 C96 119.5(6) . . ? C94 C95 H95 120.3 . . ? C96 C95 H95 120.3 . . ? C91 C96 C95 123.6(6) . . ? C91 C96 H96 118.2 . . ? C95 C96 H96 118.2 . . ? C98 C97 C102 115.3(5) . . ? C98 C97 B2 120.6(4) . . ? C102 C97 B2 124.0(4) . . ? C97 C98 C99 122.1(5) . . ? C97 C98 H98 118.9 . . ? C99 C98 H98 118.9 . . ? C100 C99 C98 120.2(6) . . ? C100 C99 H99 119.9 . . ? C98 C99 H99 119.9 . . ? C101 C100 C99 119.4(5) . . ? C101 C100 H100 120.3 . . ? C99 C100 H100 120.3 . . ? C100 C101 C102 120.6(6) . . ? C100 C101 H101 119.7 . . ? C102 C101 H101 119.7 . . ? C101 C102 C97 122.4(5) . . ? C101 C102 H102 118.8 . . ? C97 C102 H102 118.8 . . ? C108 C103 C104 113.9(4) . . ? C108 C103 B2 122.7(4) . . ? C104 C103 B2 123.1(4) . . ? C105 C104 C103 122.8(5) . . ? C105 C104 H104 118.6 . . ? C103 C104 H104 118.6 . . ? C106 C105 C104 120.5(5) . . ? C106 C105 H105 119.7 . . ? C104 C105 H105 119.7 . . ? C105 C106 C107 119.1(5) . . ? C105 C106 H106 120.5 . . ? C107 C106 H106 120.5 . . ? C106 C107 C108 120.2(5) . . ? C106 C107 H107 119.9 . . ? C108 C107 H107 119.9 . . ? C107 C108 C103 123.5(5) . . ? C107 C108 H108 118.2 . . ? C103 C108 H108 118.2 . . ? C110 C109 C114 113.9(4) . . ? C110 C109 B2 125.5(4) . . ? C114 C109 B2 120.4(4) . . ? C109 C110 C111 121.7(5) . . ? C109 C110 H110 119.1 . . ? C111 C110 H110 119.1 . . ? C112 C111 C110 120.5(5) . . ? C112 C111 H111 119.8 . . ? C110 C111 H111 119.8 . . ? C111 C112 C113 119.9(5) . . ? C111 C112 H112 120.1 . . ? C113 C112 H112 120.1 . . ? C112 C113 C114 119.9(6) . . ? C112 C113 H113 120.0 . . ? C114 C113 H113 120.0 . . ? C113 C114 C109 124.0(5) . . ? C113 C114 H114 118.0 . . ? C109 C114 H114 118.0 . . ? C121 O100 C124 108.9(6) . . ? O100 C121 C122 108.8(7) . . ? O100 C121 H12A 109.9 . . ? C122 C121 H12A 109.9 . . ? O100 C121 H12B 109.9 . . ? C122 C121 H12B 109.9 . . ? H12A C121 H12B 108.3 . . ? C123 C122 C121 107.2(8) . . ? C123 C122 H12C 110.3 . . ? C121 C122 H12C 110.3 . . ? C123 C122 H12D 110.3 . . ? C121 C122 H12D 110.3 . . ? H12C C122 H12D 108.5 . . ? C122 C123 C124 106.6(8) . . ? C122 C123 H12E 110.4 . . ? C124 C123 H12E 110.4 . . ? C122 C123 H12F 110.4 . . ? C124 C123 H12F 110.4 . . ? H12E C123 H12F 108.6 . . ? O100 C124 C123 108.0(7) . . ? O100 C124 H12G 110.1 . . ? C123 C124 H12G 110.1 . . ? O100 C124 H12H 110.1 . . ? C123 C124 H12H 110.1 . . ? H12G C124 H12H 108.4 . . ? 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 C12 Ru2 Ru1 C13 18.9(2) . . . . ? C11 Ru2 Ru1 C13 -68.6(2) . . . . ? C14 Ru2 Ru1 C13 106.6(2) . . . . ? C2 Ru2 Ru1 C13 154.1(6) . . . . ? C1 Ru2 Ru1 C13 -105.8(3) . . . . ? C3 Ru2 Ru1 C13 157.8(2) . . . . ? C5 Ru2 Ru1 C13 -131.0(2) . . . . ? C4 Ru2 Ru1 C13 -168.8(2) . . . . ? C12 Ru2 Ru1 C14 -87.6(2) . . . . ? C11 Ru2 Ru1 C14 -175.2(2) . . . . ? C2 Ru2 Ru1 C14 47.6(6) . . . . ? C1 Ru2 Ru1 C14 147.6(3) . . . . ? C3 Ru2 Ru1 C14 51.3(2) . . . . ? C5 Ru2 Ru1 C14 122.4(2) . . . . ? C4 Ru2 Ru1 C14 84.6(2) . . . . ? C12 Ru2 Ru1 C15 -60.21(19) . . . . ? C11 Ru2 Ru1 C15 -147.8(2) . . . . ? C14 Ru2 Ru1 C15 27.4(2) . . . . ? C2 Ru2 Ru1 C15 75.0(6) . . . . ? C1 Ru2 Ru1 C15 175.0(3) . . . . ? C3 Ru2 Ru1 C15 78.7(2) . . . . ? C5 Ru2 Ru1 C15 149.8(2) . . . . ? C4 Ru2 Ru1 C15 112.1(2) . . . . ? C12 Ru2 Ru1 C11 87.5(2) . . . . ? C14 Ru2 Ru1 C11 175.2(2) . . . . ? C2 Ru2 Ru1 C11 -137.2(6) . . . . ? C1 Ru2 Ru1 C11 -37.2(3) . . . . ? C3 Ru2 Ru1 C11 -133.6(2) . . . . ? C5 Ru2 Ru1 C11 -62.4(2) . . . . ? C4 Ru2 Ru1 C11 -100.2(2) . . . . ? C12 Ru2 Ru1 C9 167.9(7) . . . . ? C11 Ru2 Ru1 C9 80.4(7) . . . . ? C14 Ru2 Ru1 C9 -104.4(7) . . . . ? C2 Ru2 Ru1 C9 -56.9(10) . . . . ? C1 Ru2 Ru1 C9 43.2(8) . . . . ? C3 Ru2 Ru1 C9 -53.2(7) . . . . ? C5 Ru2 Ru1 C9 18.0(7) . . . . ? C4 Ru2 Ru1 C9 -19.8(7) . . . . ? C12 Ru2 Ru1 C8 130.6(3) . . . . ? C11 Ru2 Ru1 C8 43.0(3) . . . . ? C14 Ru2 Ru1 C8 -141.8(3) . . . . ? C2 Ru2 Ru1 C8 -94.2(6) . . . . ? C1 Ru2 Ru1 C8 5.8(4) . . . . ? C3 Ru2 Ru1 C8 -90.5(3) . . . . ? C5 Ru2 Ru1 C8 -19.4(3) . . . . ? C4 Ru2 Ru1 C8 -57.2(3) . . . . ? C12 Ru2 Ru1 C6 -166.2(2) . . . . ? C11 Ru2 Ru1 C6 106.3(2) . . . . ? C14 Ru2 Ru1 C6 -78.5(2) . . . . ? C2 Ru2 Ru1 C6 -31.0(6) . . . . ? C1 Ru2 Ru1 C6 69.1(4) . . . . ? C3 Ru2 Ru1 C6 -27.3(3) . . . . ? C5 Ru2 Ru1 C6 43.8(3) . . . . ? C4 Ru2 Ru1 C6 6.1(2) . . . . ? C12 Ru2 Ru1 C10 -142.1(3) . . . . ? C11 Ru2 Ru1 C10 130.3(3) . . . . ? C14 Ru2 Ru1 C10 -54.5(3) . . . . ? C2 Ru2 Ru1 C10 -6.9(7) . . . . ? C1 Ru2 Ru1 C10 93.1(4) . . . . ? C3 Ru2 Ru1 C10 -3.2(3) . . . . ? C5 Ru2 Ru1 C10 67.9(3) . . . . ? C4 Ru2 Ru1 C10 30.1(3) . . . . ? C12 Ru2 Ru1 C7 157.0(2) . . . . ? C11 Ru2 Ru1 C7 69.4(2) . . . . ? C14 Ru2 Ru1 C7 -115.4(2) . . . . ? C2 Ru2 Ru1 C7 -67.8(6) . . . . ? C1 Ru2 Ru1 C7 32.2(4) . . . . ? C3 Ru2 Ru1 C7 -64.1(3) . . . . ? C5 Ru2 Ru1 C7 7.0(3) . . . . ? C4 Ru2 Ru1 C7 -30.7(2) . . . . ? C12 Ru2 C1 C5 -162.5(4) . . . . ? C11 Ru2 C1 C5 -69.0(4) . . . . ? C14 Ru2 C1 C5 76.7(6) . . . . ? C2 Ru2 C1 C5 115.2(5) . . . . ? C3 Ru2 C1 C5 77.4(4) . . . . ? C4 Ru2 C1 C5 36.1(3) . . . . ? Ru1 Ru2 C1 C5 -40.2(5) . . . . ? C12 Ru2 C1 C2 82.2(4) . . . . ? C11 Ru2 C1 C2 175.8(4) . . . . ? C14 Ru2 C1 C2 -38.5(6) . . . . ? C3 Ru2 C1 C2 -37.9(3) . . . . ? C5 Ru2 C1 C2 -115.2(5) . . . . ? C4 Ru2 C1 C2 -79.1(4) . . . . ? Ru1 Ru2 C1 C2 -155.4(3) . . . . ? C5 C1 C2 C3 1.3(6) . . . . ? Ru2 C1 C2 C3 65.1(4) . . . . ? C5 C1 C2 Ru2 -63.8(4) . . . . ? C12 Ru2 C2 C3 139.8(4) . . . . ? C11 Ru2 C2 C3 -121.8(4) . . . . ? C14 Ru2 C2 C3 45.3(4) . . . . ? C1 Ru2 C2 C3 -115.5(5) . . . . ? C5 Ru2 C2 C3 -77.6(4) . . . . ? C4 Ru2 C2 C3 -36.3(3) . . . . ? Ru1 Ru2 C2 C3 4.8(8) . . . . ? C12 Ru2 C2 C1 -104.7(4) . . . . ? C11 Ru2 C2 C1 -6.3(5) . . . . ? C14 Ru2 C2 C1 160.8(3) . . . . ? C3 Ru2 C2 C1 115.5(5) . . . . ? C5 Ru2 C2 C1 37.8(3) . . . . ? C4 Ru2 C2 C1 79.2(4) . . . . ? Ru1 Ru2 C2 C1 120.3(6) . . . . ? C1 C2 C3 C4 -1.8(6) . . . . ? Ru2 C2 C3 C4 63.0(4) . . . . ? C1 C2 C3 Ru2 -64.8(4) . . . . ? C12 Ru2 C3 C4 -168.0(3) . . . . ? C11 Ru2 C3 C4 -11.5(6) . . . . ? C14 Ru2 C3 C4 100.3(4) . . . . ? C2 Ru2 C3 C4 -118.2(5) . . . . ? C1 Ru2 C3 C4 -79.4(4) . . . . ? C5 Ru2 C3 C4 -37.4(3) . . . . ? Ru1 Ru2 C3 C4 63.4(4) . . . . ? C12 Ru2 C3 C2 -49.8(4) . . . . ? C11 Ru2 C3 C2 106.7(4) . . . . ? C14 Ru2 C3 C2 -141.5(4) . . . . ? C1 Ru2 C3 C2 38.8(3) . . . . ? C5 Ru2 C3 C2 80.7(4) . . . . ? C4 Ru2 C3 C2 118.2(5) . . . . ? Ru1 Ru2 C3 C2 -178.4(3) . . . . ? C2 C3 C4 C5 1.5(6) . . . . ? Ru2 C3 C4 C5 62.9(4) . . . . ? C2 C3 C4 Ru2 -61.4(4) . . . . ? C12 Ru2 C4 C3 26.9(7) . . . . ? C11 Ru2 C4 C3 172.9(3) . . . . ? C14 Ru2 C4 C3 -82.4(4) . . . . ? C2 Ru2 C4 C3 36.9(3) . . . . ? C1 Ru2 C4 C3 80.0(4) . . . . ? C5 Ru2 C4 C3 116.5(5) . . . . ? Ru1 Ru2 C4 C3 -132.9(3) . . . . ? C12 Ru2 C4 C5 -89.6(6) . . . . ? C11 Ru2 C4 C5 56.4(4) . . . . ? C14 Ru2 C4 C5 161.1(3) . . . . ? C2 Ru2 C4 C5 -79.5(4) . . . . ? C1 Ru2 C4 C5 -36.5(3) . . . . ? C3 Ru2 C4 C5 -116.5(5) . . . . ? Ru1 Ru2 C4 C5 110.6(3) . . . . ? C3 C4 C5 C1 -0.6(6) . . . . ? Ru2 C4 C5 C1 62.0(4) . . . . ? C3 C4 C5 Ru2 -62.6(3) . . . . ? C2 C1 C5 C4 -0.4(6) . . . . ? Ru2 C1 C5 C4 -62.6(4) . . . . ? C2 C1 C5 Ru2 62.2(4) . . . . ? C12 Ru2 C5 C4 144.5(4) . . . . ? C11 Ru2 C5 C4 -127.7(4) . . . . ? C14 Ru2 C5 C4 -25.0(4) . . . . ? C2 Ru2 C5 C4 79.7(4) . . . . ? C1 Ru2 C5 C4 118.7(5) . . . . ? C3 Ru2 C5 C4 37.4(3) . . . . ? Ru1 Ru2 C5 C4 -83.8(3) . . . . ? C12 Ru2 C5 C1 25.8(5) . . . . ? C11 Ru2 C5 C1 113.6(4) . . . . ? C14 Ru2 C5 C1 -143.7(3) . . . . ? C2 Ru2 C5 C1 -39.0(4) . . . . ? C3 Ru2 C5 C1 -81.3(4) . . . . ? C4 Ru2 C5 C1 -118.7(5) . . . . ? Ru1 Ru2 C5 C1 157.5(3) . . . . ? C13 Ru1 C6 C7 75.2(8) . . . . ? C14 Ru1 C6 C7 -136.6(4) . . . . ? C15 Ru1 C6 C7 -169.4(4) . . . . ? C11 Ru1 C6 C7 -44.0(4) . . . . ? C9 Ru1 C6 C7 80.6(4) . . . . ? C8 Ru1 C6 C7 38.0(4) . . . . ? C10 Ru1 C6 C7 118.5(6) . . . . ? Ru2 Ru1 C6 C7 -91.0(4) . . . . ? C13 Ru1 C6 C10 -43.3(9) . . . . ? C14 Ru1 C6 C10 104.9(4) . . . . ? C15 Ru1 C6 C10 72.1(4) . . . . ? C11 Ru1 C6 C10 -162.5(4) . . . . ? C9 Ru1 C6 C10 -37.9(4) . . . . ? C8 Ru1 C6 C10 -80.5(4) . . . . ? C7 Ru1 C6 C10 -118.5(6) . . . . ? Ru2 Ru1 C6 C10 150.5(4) . . . . ? C10 C6 C7 C8 0.5(6) . . . . ? Ru1 C6 C7 C8 -62.0(4) . . . . ? C10 C6 C7 Ru1 62.6(4) . . . . ? C13 Ru1 C7 C6 -149.9(4) . . . . ? C14 Ru1 C7 C6 50.4(5) . . . . ? C15 Ru1 C7 C6 17.1(6) . . . . ? C11 Ru1 C7 C6 139.6(4) . . . . ? C9 Ru1 C7 C6 -78.5(4) . . . . ? C8 Ru1 C7 C6 -116.4(6) . . . . ? C10 Ru1 C7 C6 -36.5(4) . . . . ? Ru2 Ru1 C7 C6 97.9(4) . . . . ? C13 Ru1 C7 C8 -33.5(6) . . . . ? C14 Ru1 C7 C8 166.8(4) . . . . ? C15 Ru1 C7 C8 133.5(4) . . . . ? C11 Ru1 C7 C8 -104.0(5) . . . . ? C9 Ru1 C7 C8 37.9(4) . . . . ? C6 Ru1 C7 C8 116.4(6) . . . . ? C10 Ru1 C7 C8 79.9(5) . . . . ? Ru2 Ru1 C7 C8 -145.7(4) . . . . ? C6 C7 C8 C9 -0.2(6) . . . . ? Ru1 C7 C8 C9 -63.2(4) . . . . ? C6 C7 C8 Ru1 63.0(4) . . . . ? C13 Ru1 C8 C9 -87.6(4) . . . . ? C14 Ru1 C8 C9 90.7(6) . . . . ? C15 Ru1 C8 C9 6.2(7) . . . . ? C11 Ru1 C8 C9 -168.1(4) . . . . ? C6 Ru1 C8 C9 79.2(4) . . . . ? C10 Ru1 C8 C9 37.4(4) . . . . ? C7 Ru1 C8 C9 116.3(6) . . . . ? Ru2 Ru1 C8 C9 162.9(3) . . . . ? C13 Ru1 C8 C7 156.2(4) . . . . ? C14 Ru1 C8 C7 -25.6(8) . . . . ? C15 Ru1 C8 C7 -110.0(6) . . . . ? C11 Ru1 C8 C7 75.6(4) . . . . ? C9 Ru1 C8 C7 -116.3(6) . . . . ? C6 Ru1 C8 C7 -37.1(4) . . . . ? C10 Ru1 C8 C7 -78.8(4) . . . . ? Ru2 Ru1 C8 C7 46.7(5) . . . . ? C7 C8 C9 C10 -0.2(7) . . . . ? Ru1 C8 C9 C10 -64.4(4) . . . . ? C7 C8 C9 Ru1 64.2(4) . . . . ? C13 Ru1 C9 C10 -144.5(5) . . . . ? C14 Ru1 C9 C10 -21.3(6) . . . . ? C15 Ru1 C9 C10 -60.2(5) . . . . ? C11 Ru1 C9 C10 132.1(4) . . . . ? C8 Ru1 C9 C10 116.6(6) . . . . ? C6 Ru1 C9 C10 37.6(4) . . . . ? C7 Ru1 C9 C10 78.9(5) . . . . ? Ru2 Ru1 C9 C10 66.6(9) . . . . ? C13 Ru1 C9 C8 98.9(4) . . . . ? C14 Ru1 C9 C8 -137.9(4) . . . . ? C15 Ru1 C9 C8 -176.8(4) . . . . ? C11 Ru1 C9 C8 15.5(5) . . . . ? C6 Ru1 C9 C8 -79.0(4) . . . . ? C10 Ru1 C9 C8 -116.6(6) . . . . ? C7 Ru1 C9 C8 -37.7(4) . . . . ? Ru2 Ru1 C9 C8 -50.0(9) . . . . ? C7 C6 C10 C9 -0.7(7) . . . . ? Ru1 C6 C10 C9 62.0(4) . . . . ? C7 C6 C10 Ru1 -62.7(4) . . . . ? C8 C9 C10 C6 0.6(7) . . . . ? Ru1 C9 C10 C6 -63.0(4) . . . . ? C8 C9 C10 Ru1 63.6(4) . . . . ? C13 Ru1 C10 C6 161.6(4) . . . . ? C14 Ru1 C10 C6 -78.9(4) . . . . ? C15 Ru1 C10 C6 -115.3(4) . . . . ? C11 Ru1 C10 C6 29.3(6) . . . . ? C9 Ru1 C10 C6 116.2(7) . . . . ? C8 Ru1 C10 C6 78.4(4) . . . . ? C7 Ru1 C10 C6 36.2(4) . . . . ? Ru2 Ru1 C10 C6 -41.9(5) . . . . ? C13 Ru1 C10 C9 45.4(6) . . . . ? C14 Ru1 C10 C9 164.9(4) . . . . ? C15 Ru1 C10 C9 128.5(5) . . . . ? C11 Ru1 C10 C9 -86.8(6) . . . . ? C8 Ru1 C10 C9 -37.8(4) . . . . ? C6 Ru1 C10 C9 -116.2(7) . . . . ? C7 Ru1 C10 C9 -80.0(5) . . . . ? Ru2 Ru1 C10 C9 -158.1(4) . . . . ? C12 Ru2 C11 O11 91.3(7) . . . . ? C14 Ru2 C11 O11 -177.8(7) . . . . ? C2 Ru2 C11 O11 -9.3(9) . . . . ? C1 Ru2 C11 O11 -13.2(8) . . . . ? C3 Ru2 C11 O11 -69.1(8) . . . . ? C5 Ru2 C11 O11 -46.8(7) . . . . ? C4 Ru2 C11 O11 -76.2(7) . . . . ? Ru1 Ru2 C11 O11 -174.0(8) . . . . ? C12 Ru2 C11 Ru1 -94.71(19) . . . . ? C14 Ru2 C11 Ru1 -3.77(18) . . . . ? C2 Ru2 C11 Ru1 164.7(3) . . . . ? C1 Ru2 C11 Ru1 160.81(19) . . . . ? C3 Ru2 C11 Ru1 104.9(3) . . . . ? C5 Ru2 C11 Ru1 127.1(2) . . . . ? C4 Ru2 C11 Ru1 97.79(19) . . . . ? C13 Ru1 C11 O11 -74.3(5) . . . . ? C14 Ru1 C11 O11 179.1(5) . . . . ? C15 Ru1 C11 O11 -150.4(5) . . . . ? C9 Ru1 C11 O11 17.5(6) . . . . ? C8 Ru1 C11 O11 26.8(5) . . . . ? C6 Ru1 C11 O11 86.4(5) . . . . ? C10 Ru1 C11 O11 68.3(6) . . . . ? C7 Ru1 C11 O11 62.3(5) . . . . ? Ru2 Ru1 C11 O11 175.6(6) . . . . ? C13 Ru1 C11 Ru2 110.07(19) . . . . ? C14 Ru1 C11 Ru2 3.50(17) . . . . ? C15 Ru1 C11 Ru2 34.0(2) . . . . ? C9 Ru1 C11 Ru2 -158.1(2) . . . . ? C8 Ru1 C11 Ru2 -148.8(2) . . . . ? C6 Ru1 C11 Ru2 -89.2(2) . . . . ? C10 Ru1 C11 Ru2 -107.3(4) . . . . ? C7 Ru1 C11 Ru2 -113.3(2) . . . . ? C11 Ru2 C12 O12 -121(14) . . . . ? C14 Ru2 C12 O12 138(14) . . . . ? C2 Ru2 C12 O12 18(14) . . . . ? C1 Ru2 C12 O12 -19(14) . . . . ? C3 Ru2 C12 O12 46(14) . . . . ? C5 Ru2 C12 O12 -34(14) . . . . ? C4 Ru2 C12 O12 27(14) . . . . ? Ru1 Ru2 C12 O12 -172(14) . . . . ? C14 Ru1 C13 O13 104(8) . . . . ? C15 Ru1 C13 O13 130(8) . . . . ? C11 Ru1 C13 O13 15(8) . . . . ? C9 Ru1 C13 O13 -115(8) . . . . ? C8 Ru1 C13 O13 -77(8) . . . . ? C6 Ru1 C13 O13 -110(8) . . . . ? C10 Ru1 C13 O13 -140(8) . . . . ? C7 Ru1 C13 O13 -58(8) . . . . ? Ru2 Ru1 C13 O13 57(8) . . . . ? C12 Ru2 C14 C15 31.8(4) . . . . ? C11 Ru2 C14 C15 -59.0(4) . . . . ? C2 Ru2 C14 C15 129.7(4) . . . . ? C1 Ru2 C14 C15 155.3(4) . . . . ? C3 Ru2 C14 C15 154.8(4) . . . . ? C5 Ru2 C14 C15 -155.2(4) . . . . ? C4 Ru2 C14 C15 -169.7(4) . . . . ? Ru1 Ru2 C14 C15 -62.8(4) . . . . ? C12 Ru2 C14 Ru1 94.63(18) . . . . ? C11 Ru2 C14 Ru1 3.83(18) . . . . ? C2 Ru2 C14 Ru1 -167.49(19) . . . . ? C1 Ru2 C14 Ru1 -141.8(4) . . . . ? C3 Ru2 C14 Ru1 -142.41(18) . . . . ? C5 Ru2 C14 Ru1 -92.4(2) . . . . ? C4 Ru2 C14 Ru1 -106.84(17) . . . . ? C13 Ru1 C14 C15 48.1(3) . . . . ? C11 Ru1 C14 C15 128.1(3) . . . . ? C9 Ru1 C14 C15 -72.0(4) . . . . ? C8 Ru1 C14 C15 -130.1(5) . . . . ? C6 Ru1 C14 C15 -120.1(3) . . . . ? C10 Ru1 C14 C15 -84.6(3) . . . . ? C7 Ru1 C14 C15 -146.9(3) . . . . ? Ru2 Ru1 C14 C15 131.5(3) . . . . ? C13 Ru1 C14 Ru2 -83.4(2) . . . . ? C15 Ru1 C14 Ru2 -131.5(3) . . . . ? C11 Ru1 C14 Ru2 -3.40(16) . . . . ? C9 Ru1 C14 Ru2 156.5(3) . . . . ? C8 Ru1 C14 Ru2 98.4(5) . . . . ? C6 Ru1 C14 Ru2 108.4(2) . . . . ? C10 Ru1 C14 Ru2 143.8(2) . . . . ? C7 Ru1 C14 Ru2 81.6(2) . . . . ? Ru2 C14 C15 C16 -116.2(9) . . . . ? Ru1 C14 C15 C16 176.4(10) . . . . ? Ru2 C14 C15 Ru1 67.4(3) . . . . ? C13 Ru1 C15 C16 48.7(5) . . . . ? C14 Ru1 C15 C16 -177.5(7) . . . . ? C11 Ru1 C15 C16 123.9(5) . . . . ? C9 Ru1 C15 C16 -45.8(6) . . . . ? C8 Ru1 C15 C16 -50.0(8) . . . . ? C6 Ru1 C15 C16 -111.4(5) . . . . ? C10 Ru1 C15 C16 -77.1(5) . . . . ? C7 Ru1 C15 C16 -121.9(5) . . . . ? Ru2 Ru1 C15 C16 148.1(5) . . . . ? C13 Ru1 C15 C14 -133.8(3) . . . . ? C11 Ru1 C15 C14 -58.6(3) . . . . ? C9 Ru1 C15 C14 131.6(3) . . . . ? C8 Ru1 C15 C14 127.5(5) . . . . ? C6 Ru1 C15 C14 66.0(3) . . . . ? C10 Ru1 C15 C14 100.4(3) . . . . ? C7 Ru1 C15 C14 55.6(5) . . . . ? Ru2 Ru1 C15 C14 -34.4(3) . . . . ? C14 C15 C16 C17 7.0(12) . . . . ? Ru1 C15 C16 C17 -178.1(4) . . . . ? C14 C15 C16 C23 -171.8(8) . . . . ? Ru1 C15 C16 C23 3.1(8) . . . . ? C15 C16 C17 C18 11.4(7) . . . . ? C23 C16 C17 C18 -169.8(4) . . . . ? C15 C16 C17 C22 -166.7(5) . . . . ? C23 C16 C17 C22 12.1(7) . . . . ? C22 C17 C18 C19 0.1(8) . . . . ? C16 C17 C18 C19 -178.0(5) . . . . ? C17 C18 C19 C20 0.1(9) . . . . ? C18 C19 C20 C21 0.1(9) . . . . ? C19 C20 C21 C22 -0.5(9) . . . . ? C20 C21 C22 C17 0.7(8) . . . . ? C18 C17 C22 C21 -0.6(7) . . . . ? C16 C17 C22 C21 177.6(5) . . . . ? C15 C16 C23 C28 69.7(7) . . . . ? C17 C16 C23 C28 -109.1(6) . . . . ? C15 C16 C23 C24 -108.1(6) . . . . ? C17 C16 C23 C24 73.1(6) . . . . ? C28 C23 C24 C25 -2.0(9) . . . . ? C16 C23 C24 C25 175.9(5) . . . . ? C23 C24 C25 C26 -0.6(10) . . . . ? C24 C25 C26 C27 2.5(10) . . . . ? C25 C26 C27 C28 -1.8(11) . . . . ? C24 C23 C28 C27 2.6(9) . . . . ? C16 C23 C28 C27 -175.3(6) . . . . ? C26 C27 C28 C23 -0.8(11) . . . . ? C43 Ru11 Ru12 C42 -25.8(2) . . . . ? C44 Ru11 Ru12 C42 83.2(2) . . . . ? C41 Ru11 Ru12 C42 -88.0(2) . . . . ? C45 Ru11 Ru12 C42 54.05(19) . . . . ? C31 Ru11 Ru12 C42 175.6(5) . . . . ? C35 Ru11 Ru12 C42 -135.7(3) . . . . ? C32 Ru11 Ru12 C42 136.3(2) . . . . ? C33 Ru11 Ru12 C42 161.8(2) . . . . ? C34 Ru11 Ru12 C42 -160.5(2) . . . . ? C43 Ru11 Ru12 C41 62.2(2) . . . . ? C44 Ru11 Ru12 C41 171.2(2) . . . . ? C45 Ru11 Ru12 C41 142.1(2) . . . . ? C31 Ru11 Ru12 C41 -96.4(6) . . . . ? C35 Ru11 Ru12 C41 -47.7(3) . . . . ? C32 Ru11 Ru12 C41 -135.7(3) . . . . ? C33 Ru11 Ru12 C41 -110.1(2) . . . . ? C34 Ru11 Ru12 C41 -72.5(2) . . . . ? C43 Ru11 Ru12 C44 -109.1(2) . . . . ? C41 Ru11 Ru12 C44 -171.2(2) . . . . ? C45 Ru11 Ru12 C44 -29.16(17) . . . . ? C31 Ru11 Ru12 C44 92.3(5) . . . . ? C35 Ru11 Ru12 C44 141.0(3) . . . . ? C32 Ru11 Ru12 C44 53.1(2) . . . . ? C33 Ru11 Ru12 C44 78.6(2) . . . . ? C34 Ru11 Ru12 C44 116.3(2) . . . . ? C43 Ru11 Ru12 C38 -159.0(5) . . . . ? C44 Ru11 Ru12 C38 -49.9(5) . . . . ? C41 Ru11 Ru12 C38 138.8(5) . . . . ? C45 Ru11 Ru12 C38 -79.1(5) . . . . ? C31 Ru11 Ru12 C38 42.4(7) . . . . ? C35 Ru11 Ru12 C38 91.1(5) . . . . ? C32 Ru11 Ru12 C38 3.1(5) . . . . ? C33 Ru11 Ru12 C38 28.7(5) . . . . ? C34 Ru11 Ru12 C38 66.3(5) . . . . ? C43 Ru11 Ru12 C39 100.9(4) . . . . ? C44 Ru11 Ru12 C39 -150.0(4) . . . . ? C41 Ru11 Ru12 C39 38.8(4) . . . . ? C45 Ru11 Ru12 C39 -179.2(4) . . . . ? C31 Ru11 Ru12 C39 -57.7(6) . . . . ? C35 Ru11 Ru12 C39 -9.0(4) . . . . ? C32 Ru11 Ru12 C39 -96.9(4) . . . . ? C33 Ru11 Ru12 C39 -71.4(4) . . . . ? C34 Ru11 Ru12 C39 -33.8(4) . . . . ? C43 Ru11 Ru12 C40 117.8(2) . . . . ? C44 Ru11 Ru12 C40 -133.2(2) . . . . ? C41 Ru11 Ru12 C40 55.6(3) . . . . ? C45 Ru11 Ru12 C40 -162.3(2) . . . . ? C31 Ru11 Ru12 C40 -40.8(6) . . . . ? C35 Ru11 Ru12 C40 7.9(3) . . . . ? C32 Ru11 Ru12 C40 -80.1(3) . . . . ? C33 Ru11 Ru12 C40 -54.5(3) . . . . ? C34 Ru11 Ru12 C40 -16.9(3) . . . . ? C43 Ru11 Ru12 C37 -171.6(2) . . . . ? C44 Ru11 Ru12 C37 -62.6(2) . . . . ? C41 Ru11 Ru12 C37 126.2(3) . . . . ? C45 Ru11 Ru12 C37 -91.7(2) . . . . ? C31 Ru11 Ru12 C37 29.8(6) . . . . ? C35 Ru11 Ru12 C37 78.5(3) . . . . ? C32 Ru11 Ru12 C37 -9.5(3) . . . . ? C33 Ru11 Ru12 C37 16.0(3) . . . . ? C34 Ru11 Ru12 C37 53.7(3) . . . . ? C43 Ru11 Ru12 C36 154.6(2) . . . . ? C44 Ru11 Ru12 C36 -96.4(2) . . . . ? C41 Ru11 Ru12 C36 92.4(2) . . . . ? C45 Ru11 Ru12 C36 -125.5(2) . . . . ? C31 Ru11 Ru12 C36 -4.0(6) . . . . ? C35 Ru11 Ru12 C36 44.7(3) . . . . ? C32 Ru11 Ru12 C36 -43.3(3) . . . . ? C33 Ru11 Ru12 C36 -17.7(2) . . . . ? C34 Ru11 Ru12 C36 19.9(2) . . . . ? C43 Ru11 C31 C32 149.1(3) . . . . ? C44 Ru11 C31 C32 25.5(4) . . . . ? C41 Ru11 C31 C32 -132.1(3) . . . . ? C45 Ru11 C31 C32 64.3(4) . . . . ? C35 Ru11 C31 C32 -115.6(5) . . . . ? C33 Ru11 C31 C32 -36.7(3) . . . . ? C34 Ru11 C31 C32 -78.6(4) . . . . ? Ru12 Ru11 C31 C32 -52.0(7) . . . . ? C43 Ru11 C31 C35 -95.3(4) . . . . ? C44 Ru11 C31 C35 141.2(3) . . . . ? C41 Ru11 C31 C35 -16.5(5) . . . . ? C45 Ru11 C31 C35 179.9(3) . . . . ? C32 Ru11 C31 C35 115.6(5) . . . . ? C33 Ru11 C31 C35 78.9(4) . . . . ? C34 Ru11 C31 C35 37.1(4) . . . . ? Ru12 Ru11 C31 C35 63.7(7) . . . . ? C35 C31 C32 C33 -0.6(5) . . . . ? Ru11 C31 C32 C33 63.2(3) . . . . ? C35 C31 C32 Ru11 -63.8(3) . . . . ? C43 Ru11 C32 C33 -156.3(3) . . . . ? C44 Ru11 C32 C33 81.3(4) . . . . ? C41 Ru11 C32 C33 -23.3(6) . . . . ? C45 Ru11 C32 C33 117.8(4) . . . . ? C31 Ru11 C32 C33 -117.7(5) . . . . ? C35 Ru11 C32 C33 -79.0(4) . . . . ? C34 Ru11 C32 C33 -37.4(4) . . . . ? Ru12 Ru11 C32 C33 45.2(4) . . . . ? C43 Ru11 C32 C31 -38.6(4) . . . . ? C44 Ru11 C32 C31 -161.0(3) . . . . ? C41 Ru11 C32 C31 94.4(5) . . . . ? C45 Ru11 C32 C31 -124.5(3) . . . . ? C35 Ru11 C32 C31 38.7(3) . . . . ? C33 Ru11 C32 C31 117.7(5) . . . . ? C34 Ru11 C32 C31 80.3(4) . . . . ? Ru12 Ru11 C32 C31 162.9(3) . . . . ? C31 C32 C33 C34 0.8(6) . . . . ? Ru11 C32 C33 C34 62.8(4) . . . . ? C31 C32 C33 Ru11 -62.0(3) . . . . ? C43 Ru11 C33 C32 50.9(7) . . . . ? C44 Ru11 C33 C32 -101.3(4) . . . . ? C41 Ru11 C33 C32 166.8(3) . . . . ? C45 Ru11 C33 C32 -70.0(4) . . . . ? C31 Ru11 C33 C32 37.3(3) . . . . ? C35 Ru11 C33 C32 80.5(4) . . . . ? C34 Ru11 C33 C32 117.0(5) . . . . ? Ru12 Ru11 C33 C32 -147.0(3) . . . . ? C43 Ru11 C33 C34 -66.1(6) . . . . ? C44 Ru11 C33 C34 141.6(4) . . . . ? C41 Ru11 C33 C34 49.8(4) . . . . ? C45 Ru11 C33 C34 173.0(3) . . . . ? C31 Ru11 C33 C34 -79.8(4) . . . . ? C35 Ru11 C33 C34 -36.6(4) . . . . ? C32 Ru11 C33 C34 -117.0(5) . . . . ? Ru12 Ru11 C33 C34 95.9(4) . . . . ? C32 C33 C34 C35 -0.7(6) . . . . ? Ru11 C33 C34 C35 61.5(4) . . . . ? C32 C33 C34 Ru11 -62.2(3) . . . . ? C43 Ru11 C34 C35 32.1(5) . . . . ? C44 Ru11 C34 C35 -162.9(3) . . . . ? C41 Ru11 C34 C35 106.6(4) . . . . ? C45 Ru11 C34 C35 -130.0(4) . . . . ? C31 Ru11 C34 C35 -38.5(3) . . . . ? C32 Ru11 C34 C35 -80.8(4) . . . . ? C33 Ru11 C34 C35 -118.0(5) . . . . ? Ru12 Ru11 C34 C35 148.9(3) . . . . ? C43 Ru11 C34 C33 150.1(4) . . . . ? C44 Ru11 C34 C33 -44.9(4) . . . . ? C41 Ru11 C34 C33 -135.4(4) . . . . ? C45 Ru11 C34 C33 -12.0(6) . . . . ? C31 Ru11 C34 C33 79.5(4) . . . . ? C35 Ru11 C34 C33 118.0(5) . . . . ? C32 Ru11 C34 C33 37.2(3) . . . . ? Ru12 Ru11 C34 C33 -93.1(4) . . . . ? C33 C34 C35 C31 0.4(6) . . . . ? Ru11 C34 C35 C31 62.4(4) . . . . ? C33 C34 C35 Ru11 -62.0(4) . . . . ? C32 C31 C35 C34 0.1(6) . . . . ? Ru11 C31 C35 C34 -64.0(4) . . . . ? C32 C31 C35 Ru11 64.1(3) . . . . ? C43 Ru11 C35 C34 -155.3(4) . . . . ? C44 Ru11 C35 C34 33.1(6) . . . . ? C41 Ru11 C35 C34 -75.3(4) . . . . ? C45 Ru11 C35 C34 116.2(5) . . . . ? C31 Ru11 C35 C34 116.5(5) . . . . ? C32 Ru11 C35 C34 78.5(4) . . . . ? C33 Ru11 C35 C34 36.9(4) . . . . ? Ru12 Ru11 C35 C34 -43.5(4) . . . . ? C43 Ru11 C35 C31 88.2(4) . . . . ? C44 Ru11 C35 C31 -83.3(5) . . . . ? C41 Ru11 C35 C31 168.3(3) . . . . ? C45 Ru11 C35 C31 -0.2(6) . . . . ? C32 Ru11 C35 C31 -38.0(3) . . . . ? C33 Ru11 C35 C31 -79.6(4) . . . . ? C34 Ru11 C35 C31 -116.5(5) . . . . ? Ru12 Ru11 C35 C31 -159.9(3) . . . . ? C42 Ru12 C36 C37 -53.7(8) . . . . ? C41 Ru12 C36 C37 177.7(4) . . . . ? C44 Ru12 C36 C37 72.4(4) . . . . ? C38 Ru12 C36 C37 -36.3(4) . . . . ? C39 Ru12 C36 C37 -78.3(4) . . . . ? C40 Ru12 C36 C37 -116.7(6) . . . . ? Ru11 Ru12 C36 C37 125.1(4) . . . . ? C42 Ru12 C36 C40 62.9(8) . . . . ? C41 Ru12 C36 C40 -65.7(4) . . . . ? C44 Ru12 C36 C40 -171.0(4) . . . . ? C38 Ru12 C36 C40 80.4(4) . . . . ? C39 Ru12 C36 C40 38.4(4) . . . . ? C37 Ru12 C36 C40 116.7(6) . . . . ? Ru11 Ru12 C36 C40 -118.3(4) . . . . ? C40 C36 C37 C38 -2.2(6) . . . . ? Ru12 C36 C37 C38 60.9(4) . . . . ? C40 C36 C37 Ru12 -63.1(4) . . . . ? C42 Ru12 C37 C36 157.9(4) . . . . ? C41 Ru12 C37 C36 -3.3(5) . . . . ? C44 Ru12 C37 C36 -112.9(4) . . . . ? C38 Ru12 C37 C36 118.7(6) . . . . ? C39 Ru12 C37 C36 80.8(4) . . . . ? C40 Ru12 C37 C36 38.0(4) . . . . ? Ru11 Ru12 C37 C36 -69.5(4) . . . . ? C42 Ru12 C37 C38 39.2(5) . . . . ? C41 Ru12 C37 C38 -122.1(4) . . . . ? C44 Ru12 C37 C38 128.4(4) . . . . ? C39 Ru12 C37 C38 -38.0(4) . . . . ? C40 Ru12 C37 C38 -80.8(4) . . . . ? C36 Ru12 C37 C38 -118.7(6) . . . . ? Ru11 Ru12 C37 C38 171.7(3) . . . . ? C36 C37 C38 C39 2.4(7) . . . . ? Ru12 C37 C38 C39 64.9(4) . . . . ? C36 C37 C38 Ru12 -62.5(4) . . . . ? C42 Ru12 C38 C37 -150.7(4) . . . . ? C41 Ru12 C38 C37 102.1(5) . . . . ? C44 Ru12 C38 C37 -58.6(4) . . . . ? C39 Ru12 C38 C37 116.0(6) . . . . ? C40 Ru12 C38 C37 77.7(4) . . . . ? C36 Ru12 C38 C37 35.5(4) . . . . ? Ru11 Ru12 C38 C37 -18.5(7) . . . . ? C42 Ru12 C38 C39 93.3(4) . . . . ? C41 Ru12 C38 C39 -13.9(7) . . . . ? C44 Ru12 C38 C39 -174.6(4) . . . . ? C40 Ru12 C38 C39 -38.3(4) . . . . ? C37 Ru12 C38 C39 -116.0(6) . . . . ? C36 Ru12 C38 C39 -80.5(4) . . . . ? Ru11 Ru12 C38 C39 -134.5(5) . . . . ? C37 C38 C39 C40 -1.6(7) . . . . ? Ru12 C38 C39 C40 64.5(4) . . . . ? C37 C38 C39 Ru12 -66.1(4) . . . . ? C42 Ru12 C39 C38 -93.8(4) . . . . ? C41 Ru12 C39 C38 171.4(4) . . . . ? C44 Ru12 C39 C38 9.7(7) . . . . ? C40 Ru12 C39 C38 115.6(6) . . . . ? C37 Ru12 C39 C38 37.3(4) . . . . ? C36 Ru12 C39 C38 77.6(4) . . . . ? Ru11 Ru12 C39 C38 140.6(4) . . . . ? C42 Ru12 C39 C40 150.6(4) . . . . ? C41 Ru12 C39 C40 55.8(4) . . . . ? C44 Ru12 C39 C40 -105.9(6) . . . . ? C38 Ru12 C39 C40 -115.6(6) . . . . ? C37 Ru12 C39 C40 -78.4(4) . . . . ? C36 Ru12 C39 C40 -38.0(4) . . . . ? Ru11 Ru12 C39 C40 25.0(6) . . . . ? C37 C36 C40 C39 1.2(6) . . . . ? Ru12 C36 C40 C39 -62.6(4) . . . . ? C37 C36 C40 Ru12 63.8(4) . . . . ? C38 C39 C40 C36 0.3(6) . . . . ? Ru12 C39 C40 C36 63.8(4) . . . . ? C38 C39 C40 Ru12 -63.5(4) . . . . ? C42 Ru12 C40 C36 -155.2(4) . . . . ? C41 Ru12 C40 C36 116.7(4) . . . . ? C44 Ru12 C40 C36 13.9(6) . . . . ? C38 Ru12 C40 C36 -77.6(4) . . . . ? C39 Ru12 C40 C36 -115.3(5) . . . . ? C37 Ru12 C40 C36 -36.3(3) . . . . ? Ru11 Ru12 C40 C36 76.6(4) . . . . ? C42 Ru12 C40 C39 -39.8(5) . . . . ? C41 Ru12 C40 C39 -128.0(4) . . . . ? C44 Ru12 C40 C39 129.2(4) . . . . ? C38 Ru12 C40 C39 37.8(4) . . . . ? C37 Ru12 C40 C39 79.0(4) . . . . ? C36 Ru12 C40 C39 115.3(5) . . . . ? Ru11 Ru12 C40 C39 -168.0(3) . . . . ? C42 Ru12 C41 O41 -92.9(7) . . . . ? C38 Ru12 C41 O41 17.3(9) . . . . ? C39 Ru12 C41 O41 8.7(8) . . . . ? C40 Ru12 C41 O41 38.4(7) . . . . ? C37 Ru12 C41 O41 73.0(8) . . . . ? C36 Ru12 C41 O41 71.0(7) . . . . ? Ru11 Ru12 C41 O41 172.4(8) . . . . ? C42 Ru12 C41 Ru11 94.74(17) . . . . ? C44 Ru12 C41 Ru11 6.90(17) . . . . ? C38 Ru12 C41 Ru11 -155.1(3) . . . . ? C39 Ru12 C41 Ru11 -163.7(2) . . . . ? C40 Ru12 C41 Ru11 -134.0(2) . . . . ? C37 Ru12 C41 Ru11 -99.4(3) . . . . ? C36 Ru12 C41 Ru11 -101.36(19) . . . . ? C43 Ru11 C41 O41 67.6(5) . . . . ? C44 Ru11 C41 O41 179.1(5) . . . . ? C45 Ru11 C41 O41 146.8(5) . . . . ? C31 Ru11 C41 O41 -17.4(6) . . . . ? C35 Ru11 C41 O41 -27.5(5) . . . . ? C32 Ru11 C41 O41 -74.8(6) . . . . ? C33 Ru11 C41 O41 -89.5(5) . . . . ? C34 Ru11 C41 O41 -62.4(5) . . . . ? Ru12 Ru11 C41 O41 -174.5(6) . . . . ? C43 Ru11 C41 Ru12 -118.0(2) . . . . ? C44 Ru11 C41 Ru12 -6.39(15) . . . . ? C45 Ru11 C41 Ru12 -38.71(19) . . . . ? C31 Ru11 C41 Ru12 157.1(2) . . . . ? C35 Ru11 C41 Ru12 147.0(2) . . . . ? C32 Ru11 C41 Ru12 99.7(4) . . . . ? C33 Ru11 C41 Ru12 85.0(2) . . . . ? C34 Ru11 C41 Ru12 112.1(2) . . . . ? C44 Ru11 C43 O43 -177(100) . . . . ? C41 Ru11 C43 O43 -90(6) . . . . ? C45 Ru11 C43 O43 159(6) . . . . ? C31 Ru11 C43 O43 45(6) . . . . ? C35 Ru11 C43 O43 7(6) . . . . ? C32 Ru11 C43 O43 67(6) . . . . ? C33 Ru11 C43 O43 33(6) . . . . ? C34 Ru11 C43 O43 -11(6) . . . . ? Ru12 Ru11 C43 O43 -129(6) . . . . ? C41 Ru12 C42 O42 -161(100) . . . . ? C44 Ru12 C42 O42 -60(18) . . . . ? C38 Ru12 C42 O42 53(18) . . . . ? C39 Ru12 C42 O42 90(18) . . . . ? C40 Ru12 C42 O42 113(18) . . . . ? C37 Ru12 C42 O42 31(18) . . . . ? C36 Ru12 C42 O42 69(18) . . . . ? Ru11 Ru12 C42 O42 -110(18) . . . . ? C42 Ru12 C44 C45 -34.5(4) . . . . ? C41 Ru12 C44 C45 56.4(4) . . . . ? C38 Ru12 C44 C45 -135.2(4) . . . . ? C39 Ru12 C44 C45 -141.4(5) . . . . ? C40 Ru12 C44 C45 153.8(4) . . . . ? C37 Ru12 C44 C45 -164.9(4) . . . . ? C36 Ru12 C44 C45 162.2(4) . . . . ? Ru11 Ru12 C44 C45 63.3(3) . . . . ? C42 Ru12 C44 Ru11 -97.79(18) . . . . ? C41 Ru12 C44 Ru11 -6.94(17) . . . . ? C38 Ru12 C44 Ru11 161.5(2) . . . . ? C39 Ru12 C44 Ru11 155.3(4) . . . . ? C40 Ru12 C44 Ru11 90.5(3) . . . . ? C37 Ru12 C44 Ru11 131.8(2) . . . . ? C36 Ru12 C44 Ru11 98.89(19) . . . . ? C43 Ru11 C44 C45 -42.9(3) . . . . ? C41 Ru11 C44 C45 -121.9(3) . . . . ? C31 Ru11 C44 C45 73.8(3) . . . . ? C35 Ru11 C44 C45 128.1(4) . . . . ? C32 Ru11 C44 C45 89.0(3) . . . . ? C33 Ru11 C44 C45 124.8(3) . . . . ? C34 Ru11 C44 C45 149.7(3) . . . . ? Ru12 Ru11 C44 C45 -128.1(3) . . . . ? C43 Ru11 C44 Ru12 85.18(18) . . . . ? C41 Ru11 C44 Ru12 6.17(15) . . . . ? C45 Ru11 C44 Ru12 128.1(3) . . . . ? C31 Ru11 C44 Ru12 -158.1(2) . . . . ? C35 Ru11 C44 Ru12 -103.8(4) . . . . ? C32 Ru11 C44 Ru12 -142.98(17) . . . . ? C33 Ru11 C44 Ru12 -107.12(18) . . . . ? C34 Ru11 C44 Ru12 -82.2(2) . . . . ? Ru12 C44 C45 C46 110.8(8) . . . . ? Ru12 C44 C45 Ru11 -68.4(3) . . . . ? C43 Ru11 C45 C46 -39.0(4) . . . . ? C41 Ru11 C45 C46 -115.2(4) . . . . ? C31 Ru11 C45 C46 52.6(5) . . . . ? C35 Ru11 C45 C46 52.7(7) . . . . ? C32 Ru11 C45 C46 85.5(5) . . . . ? C33 Ru11 C45 C46 119.5(5) . . . . ? C34 Ru11 C45 C46 127.1(5) . . . . ? Ru12 Ru11 C45 C46 -142.6(5) . . . . ? C43 Ru11 C45 C44 140.4(3) . . . . ? C41 Ru11 C45 C44 64.2(3) . . . . ? C31 Ru11 C45 C44 -128.1(3) . . . . ? C35 Ru11 C45 C44 -127.9(4) . . . . ? C32 Ru11 C45 C44 -95.1(3) . . . . ? C33 Ru11 C45 C44 -61.1(3) . . . . ? C34 Ru11 C45 C44 -53.5(4) . . . . ? Ru12 Ru11 C45 C44 36.8(2) . . . . ? C44 C45 C46 C53 -178.1(7) . . . . ? Ru11 C45 C46 C53 0.7(7) . . . . ? C44 C45 C46 C47 -0.2(10) . . . . ? Ru11 C45 C46 C47 178.6(3) . . . . ? C45 C46 C47 C52 -15.4(6) . . . . ? C53 C46 C47 C52 162.6(4) . . . . ? C45 C46 C47 C48 161.1(4) . . . . ? C53 C46 C47 C48 -20.9(6) . . . . ? C52 C47 C48 C49 -0.2(7) . . . . ? C46 C47 C48 C49 -176.9(4) . . . . ? C47 C48 C49 C50 0.4(8) . . . . ? C48 C49 C50 C51 -0.6(8) . . . . ? C49 C50 C51 C52 0.6(8) . . . . ? C50 C51 C52 C47 -0.4(7) . . . . ? C48 C47 C52 C51 0.2(7) . . . . ? C46 C47 C52 C51 176.8(4) . . . . ? C45 C46 C53 C58 -67.1(6) . . . . ? C47 C46 C53 C58 114.9(5) . . . . ? C45 C46 C53 C54 110.5(5) . . . . ? C47 C46 C53 C54 -67.4(5) . . . . ? C58 C53 C54 C55 2.3(7) . . . . ? C46 C53 C54 C55 -175.4(4) . . . . ? C53 C54 C55 C56 -2.1(8) . . . . ? C54 C55 C56 C57 0.5(8) . . . . ? C55 C56 C57 C58 0.9(8) . . . . ? C54 C53 C58 C57 -0.9(7) . . . . ? C46 C53 C58 C57 176.7(4) . . . . ? C56 C57 C58 C53 -0.7(7) . . . . ? C72 B1 C61 C62 157.2(4) . . . . ? C73 B1 C61 C62 -80.2(5) . . . . ? C79 B1 C61 C62 39.2(6) . . . . ? C72 B1 C61 C66 -24.0(5) . . . . ? C73 B1 C61 C66 98.5(5) . . . . ? C79 B1 C61 C66 -142.0(4) . . . . ? C66 C61 C62 C63 2.2(7) . . . . ? B1 C61 C62 C63 -178.9(4) . . . . ? C61 C62 C63 C64 -2.1(8) . . . . ? C62 C63 C64 C65 0.7(8) . . . . ? C63 C64 C65 C66 0.4(8) . . . . ? C64 C65 C66 C61 -0.1(7) . . . . ? C62 C61 C66 C65 -1.1(6) . . . . ? B1 C61 C66 C65 180.0(4) . . . . ? C72 C67 C68 C69 0.3(9) . . . . ? C67 C68 C69 C70 -0.7(9) . . . . ? C68 C69 C70 C71 0.8(9) . . . . ? C69 C70 C71 C72 -0.4(8) . . . . ? C68 C67 C72 C71 0.1(7) . . . . ? C68 C67 C72 B1 -173.5(5) . . . . ? C70 C71 C72 C67 0.0(7) . . . . ? C70 C71 C72 B1 173.7(4) . . . . ? C61 B1 C72 C67 89.3(5) . . . . ? C73 B1 C72 C67 -31.7(6) . . . . ? C79 B1 C72 C67 -149.6(4) . . . . ? C61 B1 C72 C71 -83.8(5) . . . . ? C73 B1 C72 C71 155.2(4) . . . . ? C79 B1 C72 C71 37.2(5) . . . . ? C72 B1 C73 C74 151.3(4) . . . . ? C61 B1 C73 C74 31.7(5) . . . . ? C79 B1 C73 C74 -90.7(5) . . . . ? C72 B1 C73 C78 -32.1(6) . . . . ? C61 B1 C73 C78 -151.8(4) . . . . ? C79 B1 C73 C78 85.9(5) . . . . ? C78 C73 C74 C75 -0.2(6) . . . . ? B1 C73 C74 C75 176.6(4) . . . . ? C73 C74 C75 C76 0.6(7) . . . . ? C74 C75 C76 C77 -1.1(7) . . . . ? C75 C76 C77 C78 1.2(7) . . . . ? C76 C77 C78 C73 -0.9(7) . . . . ? C74 C73 C78 C77 0.4(6) . . . . ? B1 C73 C78 C77 -176.4(4) . . . . ? C72 B1 C79 C80 74.9(5) . . . . ? C61 B1 C79 C80 -167.1(4) . . . . ? C73 B1 C79 C80 -46.2(5) . . . . ? C72 B1 C79 C84 -99.5(5) . . . . ? C61 B1 C79 C84 18.6(6) . . . . ? C73 B1 C79 C84 139.4(4) . . . . ? C84 C79 C80 C81 -0.5(7) . . . . ? B1 C79 C80 C81 -175.4(4) . . . . ? C79 C80 C81 C82 -1.6(8) . . . . ? C80 C81 C82 C83 1.6(8) . . . . ? C81 C82 C83 C84 0.5(8) . . . . ? C80 C79 C84 C83 2.6(7) . . . . ? B1 C79 C84 C83 177.2(5) . . . . ? C82 C83 C84 C79 -2.7(8) . . . . ? C109 B2 C91 C92 33.9(6) . . . . ? C103 B2 C91 C92 -86.0(5) . . . . ? C97 B2 C91 C92 151.9(4) . . . . ? C109 B2 C91 C96 -152.1(4) . . . . ? C103 B2 C91 C96 88.0(5) . . . . ? C97 B2 C91 C96 -34.1(6) . . . . ? C96 C91 C92 C93 2.6(8) . . . . ? B2 C91 C92 C93 177.0(5) . . . . ? C91 C92 C93 C94 -1.8(9) . . . . ? C92 C93 C94 C95 -0.8(10) . . . . ? C93 C94 C95 C96 2.1(9) . . . . ? C92 C91 C96 C95 -1.2(7) . . . . ? B2 C91 C96 C95 -175.7(5) . . . . ? C94 C95 C96 C91 -1.1(9) . . . . ? C109 B2 C97 C98 78.4(5) . . . . ? C103 B2 C97 C98 -160.7(4) . . . . ? C91 B2 C97 C98 -44.4(5) . . . . ? C109 B2 C97 C102 -96.0(5) . . . . ? C103 B2 C97 C102 24.9(6) . . . . ? C91 B2 C97 C102 141.2(4) . . . . ? C102 C97 C98 C99 -1.3(7) . . . . ? B2 C97 C98 C99 -176.2(4) . . . . ? C97 C98 C99 C100 0.7(8) . . . . ? C98 C99 C100 C101 0.1(8) . . . . ? C99 C100 C101 C102 -0.3(8) . . . . ? C100 C101 C102 C97 -0.3(8) . . . . ? C98 C97 C102 C101 1.1(7) . . . . ? B2 C97 C102 C101 175.8(4) . . . . ? C109 B2 C103 C108 -28.7(6) . . . . ? C91 B2 C103 C108 92.9(5) . . . . ? C97 B2 C103 C108 -146.3(4) . . . . ? C109 B2 C103 C104 157.8(4) . . . . ? C91 B2 C103 C104 -80.6(5) . . . . ? C97 B2 C103 C104 40.2(6) . . . . ? C108 C103 C104 C105 -0.4(7) . . . . ? B2 C103 C104 C105 173.6(4) . . . . ? C103 C104 C105 C106 0.2(8) . . . . ? C104 C105 C106 C107 0.3(8) . . . . ? C105 C106 C107 C108 -0.7(8) . . . . ? C106 C107 C108 C103 0.5(8) . . . . ? C104 C103 C108 C107 0.1(7) . . . . ? B2 C103 C108 C107 -174.0(5) . . . . ? C103 B2 C109 C110 141.3(4) . . . . ? C91 B2 C109 C110 25.5(6) . . . . ? C97 B2 C109 C110 -96.2(5) . . . . ? C103 B2 C109 C114 -44.4(6) . . . . ? C91 B2 C109 C114 -160.1(4) . . . . ? C97 B2 C109 C114 78.2(5) . . . . ? C114 C109 C110 C111 2.4(7) . . . . ? B2 C109 C110 C111 177.1(4) . . . . ? C109 C110 C111 C112 -2.2(8) . . . . ? C110 C111 C112 C113 0.8(8) . . . . ? C111 C112 C113 C114 0.3(8) . . . . ? C112 C113 C114 C109 0.1(8) . . . . ? C110 C109 C114 C113 -1.4(7) . . . . ? B2 C109 C114 C113 -176.4(5) . . . . ? C124 O100 C121 C122 0.7(11) . . . . ? O100 C121 C122 C123 -5.1(12) . . . . ? C121 C122 C123 C124 7.3(12) . . . . ? C121 O100 C124 C123 4.0(11) . . . . ? C122 C123 C124 O100 -7.0(12) . . . . ? _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 0.701 _refine_diff_density_min -0.429 _refine_diff_density_rms 0.070 # Attachment '- Ru lactone Ph2 10b.CIF' data_10b _database_code_depnum_ccdc_archive 'CCDC 781676' #TrackingRef '- Ru lactone Ph2 10b.CIF' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C29 H22 N0 O4 Ru2' _chemical_formula_weight 636.61 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' N N 0.0061 0.0033 '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 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 10.5647(9) _cell_length_b 14.6934(13) _cell_length_c 16.2336(14) _cell_angle_alpha 90.00 _cell_angle_beta 105.4060(10) _cell_angle_gamma 90.00 _cell_volume 2429.4(4) _cell_formula_units_Z 4 _cell_measurement_temperature 294(2) _cell_measurement_reflns_used 9893 _cell_measurement_theta_min 2.433 _cell_measurement_theta_max 28.6015 _exptl_crystal_description prism _exptl_crystal_colour orange _exptl_crystal_size_max 0.22 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.14 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.741 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1264 _exptl_absorpt_coefficient_mu 1.277 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.7664 _exptl_absorpt_correction_T_max 0.8414 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 294(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 27425 _diffrn_reflns_av_R_equivalents 0.0200 _diffrn_reflns_av_sigmaI/netI 0.0149 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_theta_min 1.90 _diffrn_reflns_theta_max 28.00 _reflns_number_total 5676 _reflns_number_gt 4987 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0238P)^2^+1.2231P] 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 5676 _refine_ls_number_parameters 322 _refine_ls_number_restraints 2 _refine_ls_R_factor_all 0.0252 _refine_ls_R_factor_gt 0.0202 _refine_ls_wR_factor_ref 0.0531 _refine_ls_wR_factor_gt 0.0497 _refine_ls_goodness_of_fit_ref 1.058 _refine_ls_restrained_S_all 1.058 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group C1 C 0.4326(3) 0.48135(16) 0.13588(15) 0.0557(6) Uani 1 1 d . . . H1 H 0.5118 0.4508 0.1564 0.067 Uiso 1 1 calc R . . C2 C 0.4130(2) 0.56070(18) 0.08510(14) 0.0535(6) Uani 1 1 d . . . H2 H 0.4775 0.5921 0.0673 0.064 Uiso 1 1 calc R . . C3 C 0.2788(3) 0.58417(18) 0.06592(14) 0.0558(6) Uani 1 1 d . . . H3 H 0.2385 0.6327 0.0322 0.067 Uiso 1 1 calc R . . C4 C 0.2175(2) 0.52074(18) 0.10724(16) 0.0589(6) Uani 1 1 d . . . H4 H 0.1293 0.5208 0.1067 0.071 Uiso 1 1 calc R . . C5 C 0.3124(3) 0.45663(16) 0.14996(17) 0.0609(7) Uani 1 1 d . . . H5 H 0.2974 0.4070 0.1817 0.073 Uiso 1 1 calc R . . C6 C 0.2209(3) 0.46133(19) 0.36387(18) 0.0701(8) Uani 1 1 d . . . H6 H 0.2191 0.4175 0.3223 0.084 Uiso 1 1 calc R . . C7 C 0.1205(3) 0.5262(2) 0.3634(2) 0.0801(10) Uani 1 1 d . . . H7 H 0.0415 0.5322 0.3215 0.096 Uiso 1 1 calc R . . C8 C 0.1611(3) 0.5782(2) 0.4359(2) 0.0687(8) Uani 1 1 d . . . H8 H 0.1137 0.6249 0.4524 0.082 Uiso 1 1 calc R . . C9 C 0.2886(3) 0.54807(18) 0.48129(15) 0.0556(6) Uani 1 1 d . . . H9 H 0.3406 0.5728 0.5317 0.067 Uiso 1 1 calc R . . C10 C 0.3210(2) 0.47515(16) 0.43680(16) 0.0530(6) Uani 1 1 d . . . H10 H 0.3978 0.4411 0.4535 0.064 Uiso 1 1 calc R . . C11 C 0.2107(2) 0.65258(13) 0.23800(13) 0.0390(4) Uani 1 1 d . . . C12 C 0.3486(2) 0.72065(15) 0.39714(13) 0.0444(5) Uani 1 1 d . . . C13 C 0.48081(17) 0.59096(12) 0.33300(11) 0.0295(3) Uani 1 1 d D . . H13 H 0.5336(17) 0.5415(10) 0.3554(12) 0.035 Uiso 1 1 d D . . C14 C 0.53373(17) 0.65877(12) 0.29078(10) 0.0302(3) Uani 1 1 d . . . C15 C 0.45536(19) 0.72888(12) 0.24060(12) 0.0354(4) Uani 1 1 d D . . H15 H 0.3959(17) 0.7665(12) 0.2570(13) 0.042 Uiso 1 1 d D . . C16 C 0.5325(2) 0.76761(14) 0.18665(13) 0.0427(5) Uani 1 1 d . . . C17 C 0.67151(18) 0.66476(12) 0.27697(11) 0.0325(4) Uani 1 1 d . . . C18 C 0.73151(18) 0.57626(13) 0.25679(12) 0.0352(4) Uani 1 1 d . . . C19 C 0.7565(2) 0.56018(17) 0.17857(14) 0.0499(5) Uani 1 1 d . . . H19 H 0.7374 0.6046 0.1362 0.060 Uiso 1 1 calc R . . C20 C 0.8104(3) 0.47708(19) 0.16345(17) 0.0636(7) Uani 1 1 d . . . H20 H 0.8282 0.4669 0.1111 0.076 Uiso 1 1 calc R . . C21 C 0.8376(3) 0.41031(17) 0.22453(19) 0.0607(7) Uani 1 1 d . . . H21 H 0.8711 0.3546 0.2131 0.073 Uiso 1 1 calc R . . C22 C 0.8150(2) 0.42608(16) 0.30256(17) 0.0509(5) Uani 1 1 d . . . H22 H 0.8334 0.3811 0.3444 0.061 Uiso 1 1 calc R . . C23 C 0.76472(19) 0.50931(14) 0.31900(13) 0.0399(4) Uani 1 1 d . . . H23 H 0.7530 0.5204 0.3729 0.048 Uiso 1 1 calc R . . C24 C 0.76528(18) 0.71090(12) 0.35436(12) 0.0335(4) Uani 1 1 d . . . C25 C 0.8819(2) 0.74804(15) 0.34521(14) 0.0434(5) Uani 1 1 d . . . H25 H 0.9010 0.7462 0.2925 0.052 Uiso 1 1 calc R . . C26 C 0.9694(2) 0.78788(17) 0.41483(16) 0.0565(6) Uani 1 1 d . . . H26 H 1.0465 0.8136 0.4082 0.068 Uiso 1 1 calc R . . C27 C 0.9440(2) 0.78985(18) 0.49331(16) 0.0607(6) Uani 1 1 d . . . H27 H 1.0040 0.8162 0.5397 0.073 Uiso 1 1 calc R . . C28 C 0.8301(3) 0.75288(18) 0.50311(15) 0.0614(7) Uani 1 1 d . . . H28 H 0.8130 0.7536 0.5564 0.074 Uiso 1 1 calc R . . C29 C 0.7396(2) 0.71417(16) 0.43341(14) 0.0497(5) Uani 1 1 d . . . H29 H 0.6614 0.6904 0.4402 0.060 Uiso 1 1 calc R . . O1 O 0.50538(17) 0.82690(12) 0.13353(11) 0.0629(5) Uani 1 1 d . . . O2 O 0.65375(13) 0.72652(10) 0.20421(8) 0.0418(3) Uani 1 1 d . . . O11 O 0.11110(16) 0.68887(12) 0.20588(10) 0.0565(4) Uani 1 1 d . . . O12 O 0.3767(2) 0.79032(12) 0.42784(12) 0.0733(5) Uani 1 1 d . . . Ru1 Ru 0.364251(14) 0.595877(9) 0.204758(9) 0.03044(5) Uani 1 1 d . . . Ru2 Ru 0.302460(14) 0.603417(10) 0.358048(9) 0.03180(5) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C1 0.0587(14) 0.0487(13) 0.0530(13) -0.0188(10) 0.0031(11) 0.0061(11) C2 0.0583(14) 0.0657(15) 0.0371(11) -0.0120(10) 0.0138(10) -0.0076(12) C3 0.0592(15) 0.0698(16) 0.0294(10) -0.0036(10) -0.0038(10) 0.0004(12) C4 0.0484(13) 0.0688(16) 0.0529(13) -0.0253(12) 0.0020(10) -0.0173(12) C5 0.0832(18) 0.0380(12) 0.0598(15) -0.0140(10) 0.0158(13) -0.0179(12) C6 0.096(2) 0.0570(15) 0.0677(17) -0.0066(13) 0.0403(16) -0.0372(15) C7 0.0371(13) 0.114(3) 0.083(2) 0.0397(19) 0.0040(13) -0.0249(15) C8 0.0640(17) 0.0745(18) 0.086(2) 0.0270(16) 0.0512(16) 0.0202(14) C9 0.0627(15) 0.0679(16) 0.0397(11) 0.0129(11) 0.0197(11) -0.0081(12) C10 0.0497(13) 0.0474(12) 0.0687(15) 0.0234(11) 0.0277(12) 0.0054(10) C11 0.0391(10) 0.0371(10) 0.0370(10) 0.0028(8) 0.0035(8) 0.0001(8) C12 0.0490(12) 0.0454(12) 0.0384(10) -0.0006(9) 0.0113(9) 0.0064(9) C13 0.0293(9) 0.0323(9) 0.0249(8) 0.0039(6) 0.0039(7) 0.0007(7) C14 0.0338(9) 0.0301(8) 0.0249(8) -0.0006(6) 0.0046(7) -0.0043(7) C15 0.0388(10) 0.0279(9) 0.0366(9) 0.0042(7) 0.0050(8) -0.0031(7) C16 0.0508(12) 0.0354(10) 0.0370(10) 0.0073(8) 0.0031(9) -0.0099(8) C17 0.0366(9) 0.0333(9) 0.0271(8) 0.0055(7) 0.0077(7) -0.0067(7) C18 0.0323(9) 0.0393(10) 0.0350(9) -0.0042(7) 0.0108(7) -0.0088(7) C19 0.0573(13) 0.0575(13) 0.0370(11) -0.0036(10) 0.0162(10) -0.0060(11) C20 0.0732(17) 0.0731(17) 0.0502(14) -0.0240(13) 0.0261(12) -0.0036(14) C21 0.0614(15) 0.0485(14) 0.0752(18) -0.0200(12) 0.0233(13) -0.0013(11) C22 0.0479(12) 0.0418(11) 0.0654(14) 0.0006(10) 0.0191(11) -0.0019(9) C23 0.0374(10) 0.0419(10) 0.0435(10) 0.0018(8) 0.0163(8) -0.0010(8) C24 0.0346(9) 0.0278(8) 0.0350(9) 0.0005(7) 0.0040(7) -0.0030(7) C25 0.0361(10) 0.0477(12) 0.0462(11) -0.0001(9) 0.0107(9) -0.0069(8) C26 0.0395(11) 0.0617(15) 0.0629(15) -0.0031(12) 0.0040(10) -0.0167(10) C27 0.0560(14) 0.0614(15) 0.0524(14) -0.0123(11) -0.0070(11) -0.0168(12) C28 0.0712(17) 0.0715(17) 0.0379(11) -0.0104(11) 0.0083(11) -0.0191(13) C29 0.0504(12) 0.0584(13) 0.0397(11) -0.0053(10) 0.0110(9) -0.0182(10) O1 0.0685(11) 0.0546(10) 0.0598(10) 0.0316(8) 0.0070(8) -0.0059(8) O2 0.0453(8) 0.0459(8) 0.0337(7) 0.0127(6) 0.0096(6) -0.0086(6) O11 0.0453(9) 0.0657(10) 0.0508(9) 0.0094(8) -0.0007(7) 0.0176(8) O12 0.1057(16) 0.0490(10) 0.0636(11) -0.0172(9) 0.0200(11) -0.0014(10) Ru1 0.03389(8) 0.02879(8) 0.02546(8) 0.00196(5) 0.00235(6) -0.00338(5) Ru2 0.02801(8) 0.03646(9) 0.03010(8) 0.00434(5) 0.00628(6) 0.00069(5) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag C1 C5 1.397(4) . ? C1 C2 1.411(4) . ? C1 Ru1 2.243(2) . ? C1 H1 0.9300 . ? C2 C3 1.411(4) . ? C2 Ru1 2.200(2) . ? C2 H2 0.9300 . ? C3 C4 1.403(4) . ? C3 Ru1 2.201(2) . ? C3 H3 0.9300 . ? C4 C5 1.416(4) . ? C4 Ru1 2.196(2) . ? C4 H4 0.9300 . ? C5 Ru1 2.240(2) . ? C5 H5 0.9300 . ? C6 C10 1.377(4) . ? C6 C7 1.424(4) . ? C6 Ru2 2.270(2) . ? C6 H6 0.9300 . ? C7 C8 1.372(4) . ? C7 Ru2 2.254(2) . ? C7 H7 0.9300 . ? C8 C9 1.423(4) . ? C8 Ru2 2.228(2) . ? C8 H8 0.9300 . ? C9 C10 1.385(3) . ? C9 Ru2 2.200(2) . ? C9 H9 0.9300 . ? C10 Ru2 2.257(2) . ? C10 H10 0.9300 . ? C11 O11 1.172(2) . ? C11 Ru1 2.020(2) . ? C11 Ru2 2.0628(19) . ? C12 O12 1.143(3) . ? C12 Ru2 1.856(2) . ? C13 C14 1.406(2) . ? C13 Ru2 2.0387(18) . ? C13 Ru1 2.1197(17) . ? C13 H13 0.929(9) . ? C14 C15 1.433(2) . ? C14 C17 1.533(2) . ? C14 Ru1 2.1636(17) . ? C15 C16 1.461(3) . ? C15 Ru1 2.1879(18) . ? C15 H15 0.928(9) . ? C16 O1 1.205(2) . ? C16 O2 1.376(3) . ? C17 O2 1.461(2) . ? C17 C18 1.520(3) . ? C17 C24 1.536(2) . ? C18 C19 1.384(3) . ? C18 C23 1.386(3) . ? C19 C20 1.396(3) . ? C19 H19 0.9300 . ? C20 C21 1.370(4) . ? C20 H20 0.9300 . ? C21 C22 1.369(4) . ? C21 H21 0.9300 . ? C22 C23 1.387(3) . ? C22 H22 0.9300 . ? C23 H23 0.9300 . ? C24 C29 1.381(3) . ? C24 C25 1.391(3) . ? C25 C26 1.386(3) . ? C25 H25 0.9300 . ? C26 C27 1.370(4) . ? C26 H26 0.9300 . ? C27 C28 1.368(4) . ? C27 H27 0.9300 . ? C28 C29 1.394(3) . ? C28 H28 0.9300 . ? C29 H29 0.9300 . ? Ru1 Ru2 2.7375(3) . ? 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 C5 C1 C2 108.2(2) . . ? C5 C1 Ru1 71.73(13) . . ? C2 C1 Ru1 69.81(13) . . ? C5 C1 H1 125.9 . . ? C2 C1 H1 125.9 . . ? Ru1 C1 H1 124.2 . . ? C1 C2 C3 108.3(2) . . ? C1 C2 Ru1 73.17(13) . . ? C3 C2 Ru1 71.34(13) . . ? C1 C2 H2 125.9 . . ? C3 C2 H2 125.9 . . ? Ru1 C2 H2 121.3 . . ? C4 C3 C2 107.2(2) . . ? C4 C3 Ru1 71.22(13) . . ? C2 C3 Ru1 71.24(13) . . ? C4 C3 H3 126.4 . . ? C2 C3 H3 126.4 . . ? Ru1 C3 H3 122.9 . . ? C3 C4 C5 108.6(2) . . ? C3 C4 Ru1 71.56(12) . . ? C5 C4 Ru1 73.08(13) . . ? C3 C4 H4 125.7 . . ? C5 C4 H4 125.7 . . ? Ru1 C4 H4 121.4 . . ? C1 C5 C4 107.6(2) . . ? C1 C5 Ru1 71.97(13) . . ? C4 C5 Ru1 69.72(12) . . ? C1 C5 H5 126.2 . . ? C4 C5 H5 126.2 . . ? Ru1 C5 H5 123.8 . . ? C10 C6 C7 107.8(3) . . ? C10 C6 Ru2 71.75(13) . . ? C7 C6 Ru2 71.03(15) . . ? C10 C6 H6 126.1 . . ? C7 C6 H6 126.1 . . ? Ru2 C6 H6 122.8 . . ? C8 C7 C6 107.8(2) . . ? C8 C7 Ru2 71.16(15) . . ? C6 C7 Ru2 72.27(14) . . ? C8 C7 H7 126.1 . . ? C6 C7 H7 126.1 . . ? Ru2 C7 H7 122.2 . . ? C7 C8 C9 108.0(2) . . ? C7 C8 Ru2 73.19(15) . . ? C9 C8 Ru2 70.19(13) . . ? C7 C8 H8 126.0 . . ? C9 C8 H8 126.0 . . ? Ru2 C8 H8 122.3 . . ? C10 C9 C8 107.5(2) . . ? C10 C9 Ru2 74.12(13) . . ? C8 C9 Ru2 72.34(13) . . ? C10 C9 H9 126.2 . . ? C8 C9 H9 126.2 . . ? Ru2 C9 H9 119.2 . . ? C6 C10 C9 108.8(2) . . ? C6 C10 Ru2 72.83(14) . . ? C9 C10 Ru2 69.70(12) . . ? C6 C10 H10 125.6 . . ? C9 C10 H10 125.6 . . ? Ru2 C10 H10 123.5 . . ? O11 C11 Ru1 139.37(17) . . ? O11 C11 Ru2 136.14(17) . . ? Ru1 C11 Ru2 84.20(7) . . ? O12 C12 Ru2 174.2(2) . . ? C14 C13 Ru2 122.79(13) . . ? C14 C13 Ru1 72.53(10) . . ? Ru2 C13 Ru1 82.32(6) . . ? C14 C13 H13 118.0(12) . . ? Ru2 C13 H13 118.9(12) . . ? Ru1 C13 H13 122.9(12) . . ? C13 C14 C15 122.82(16) . . ? C13 C14 C17 128.88(16) . . ? C15 C14 C17 107.65(15) . . ? C13 C14 Ru1 69.15(10) . . ? C15 C14 Ru1 71.70(10) . . ? C17 C14 Ru1 125.82(12) . . ? C14 C15 C16 106.91(17) . . ? C14 C15 Ru1 69.87(10) . . ? C16 C15 Ru1 117.68(14) . . ? C14 C15 H15 126.7(14) . . ? C16 C15 H15 117.9(14) . . ? Ru1 C15 H15 109.0(14) . . ? O1 C16 O2 119.8(2) . . ? O1 C16 C15 130.2(2) . . ? O2 C16 C15 109.98(16) . . ? O2 C17 C18 109.17(15) . . ? O2 C17 C14 103.35(14) . . ? C18 C17 C14 116.67(14) . . ? O2 C17 C24 107.67(14) . . ? C18 C17 C24 109.80(15) . . ? C14 C17 C24 109.69(15) . . ? C19 C18 C23 118.30(19) . . ? C19 C18 C17 122.40(19) . . ? C23 C18 C17 119.30(16) . . ? C18 C19 C20 119.8(2) . . ? C18 C19 H19 120.1 . . ? C20 C19 H19 120.1 . . ? C21 C20 C19 121.1(2) . . ? C21 C20 H20 119.5 . . ? C19 C20 H20 119.5 . . ? C22 C21 C20 119.6(2) . . ? C22 C21 H21 120.2 . . ? C20 C21 H21 120.2 . . ? C21 C22 C23 119.8(2) . . ? C21 C22 H22 120.1 . . ? C23 C22 H22 120.1 . . ? C18 C23 C22 121.4(2) . . ? C18 C23 H23 119.3 . . ? C22 C23 H23 119.3 . . ? C29 C24 C25 118.93(18) . . ? C29 C24 C17 122.15(17) . . ? C25 C24 C17 118.89(17) . . ? C26 C25 C24 119.8(2) . . ? C26 C25 H25 120.1 . . ? C24 C25 H25 120.1 . . ? C27 C26 C25 120.9(2) . . ? C27 C26 H26 119.5 . . ? C25 C26 H26 119.5 . . ? C28 C27 C26 119.7(2) . . ? C28 C27 H27 120.2 . . ? C26 C27 H27 120.2 . . ? C27 C28 C29 120.2(2) . . ? C27 C28 H28 119.9 . . ? C29 C28 H28 119.9 . . ? C24 C29 C28 120.4(2) . . ? C24 C29 H29 119.8 . . ? C28 C29 H29 119.8 . . ? C16 O2 C17 110.65(14) . . ? C11 Ru1 C13 92.86(7) . . ? C11 Ru1 C14 103.70(7) . . ? C13 Ru1 C14 38.32(6) . . ? C11 Ru1 C15 83.58(8) . . ? C13 Ru1 C15 70.70(7) . . ? C14 Ru1 C15 38.44(6) . . ? C11 Ru1 C4 86.38(9) . . ? C13 Ru1 C4 143.64(9) . . ? C14 Ru1 C4 169.89(8) . . ? C15 Ru1 C4 144.79(9) . . ? C11 Ru1 C2 136.55(9) . . ? C13 Ru1 C2 130.39(8) . . ? C14 Ru1 C2 108.81(8) . . ? C15 Ru1 C2 104.77(9) . . ? C4 Ru1 C2 62.06(9) . . ? C11 Ru1 C3 99.55(9) . . ? C13 Ru1 C3 167.51(9) . . ? C14 Ru1 C3 137.59(8) . . ? C15 Ru1 C3 111.96(9) . . ? C4 Ru1 C3 37.22(9) . . ? C2 Ru1 C3 37.42(9) . . ? C11 Ru1 C5 110.72(10) . . ? C13 Ru1 C5 112.07(9) . . ? C14 Ru1 C5 136.01(9) . . ? C15 Ru1 C5 164.86(9) . . ? C4 Ru1 C5 37.20(10) . . ? C2 Ru1 C5 61.62(10) . . ? C3 Ru1 C5 62.06(10) . . ? C11 Ru1 C1 146.11(9) . . ? C13 Ru1 C1 106.50(8) . . ? C14 Ru1 C1 108.75(8) . . ? C15 Ru1 C1 128.72(9) . . ? C4 Ru1 C1 61.49(9) . . ? C2 Ru1 C1 37.02(9) . . ? C3 Ru1 C1 61.94(9) . . ? C5 Ru1 C1 36.30(9) . . ? C11 Ru1 Ru2 48.56(5) . . ? C13 Ru1 Ru2 47.57(5) . . ? C14 Ru1 Ru2 75.66(5) . . ? C15 Ru1 Ru2 85.20(5) . . ? C4 Ru1 Ru2 112.48(7) . . ? C2 Ru1 Ru2 168.73(7) . . ? C3 Ru1 Ru2 143.34(7) . . ? C5 Ru1 Ru2 107.80(7) . . ? C1 Ru1 Ru2 132.03(7) . . ? C12 Ru2 C13 88.79(8) . . ? C12 Ru2 C11 90.73(9) . . ? C13 Ru2 C11 94.02(7) . . ? C12 Ru2 C9 96.15(10) . . ? C13 Ru2 C9 115.89(8) . . ? C11 Ru2 C9 149.35(9) . . ? C12 Ru2 C8 96.62(11) . . ? C13 Ru2 C8 153.14(9) . . ? C11 Ru2 C8 112.13(10) . . ? C9 Ru2 C8 37.47(10) . . ? C12 Ru2 C7 127.11(13) . . ? C13 Ru2 C7 143.66(11) . . ? C11 Ru2 C7 91.23(9) . . ? C9 Ru2 C7 60.99(10) . . ? C8 Ru2 C7 35.65(12) . . ? C12 Ru2 C10 127.32(10) . . ? C13 Ru2 C10 95.30(8) . . ? C11 Ru2 C10 140.89(9) . . ? C9 Ru2 C10 36.18(9) . . ? C8 Ru2 C10 60.66(9) . . ? C7 Ru2 C10 60.26(10) . . ? C12 Ru2 C6 155.18(10) . . ? C13 Ru2 C6 107.87(10) . . ? C11 Ru2 C6 105.85(10) . . ? C9 Ru2 C6 60.29(10) . . ? C8 Ru2 C6 60.29(11) . . ? C7 Ru2 C6 36.70(11) . . ? C10 Ru2 C6 35.41(10) . . ? C12 Ru2 Ru1 104.13(7) . . ? C13 Ru2 Ru1 50.12(5) . . ? C11 Ru2 Ru1 47.24(6) . . ? C9 Ru2 Ru1 154.31(7) . . ? C8 Ru2 Ru1 150.02(10) . . ? C7 Ru2 Ru1 115.26(9) . . ? C10 Ru2 Ru1 118.39(6) . . ? C6 Ru2 Ru1 100.69(7) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C5 C1 C2 C3 -1.3(3) . . . . ? Ru1 C1 C2 C3 -63.14(16) . . . . ? C5 C1 C2 Ru1 61.81(16) . . . . ? C1 C2 C3 C4 1.8(3) . . . . ? Ru1 C2 C3 C4 -62.52(16) . . . . ? C1 C2 C3 Ru1 64.33(15) . . . . ? C2 C3 C4 C5 -1.6(3) . . . . ? Ru1 C3 C4 C5 -64.14(16) . . . . ? C2 C3 C4 Ru1 62.54(16) . . . . ? C2 C1 C5 C4 0.3(3) . . . . ? Ru1 C1 C5 C4 60.92(16) . . . . ? C2 C1 C5 Ru1 -60.59(15) . . . . ? C3 C4 C5 C1 0.8(3) . . . . ? Ru1 C4 C5 C1 -62.37(16) . . . . ? C3 C4 C5 Ru1 63.16(16) . . . . ? C10 C6 C7 C8 0.0(3) . . . . ? Ru2 C6 C7 C8 -62.71(18) . . . . ? C10 C6 C7 Ru2 62.71(17) . . . . ? C6 C7 C8 C9 1.5(3) . . . . ? Ru2 C7 C8 C9 -61.96(17) . . . . ? C6 C7 C8 Ru2 63.43(17) . . . . ? C7 C8 C9 C10 -2.4(3) . . . . ? Ru2 C8 C9 C10 -66.31(15) . . . . ? C7 C8 C9 Ru2 63.90(18) . . . . ? C7 C6 C10 C9 -1.5(3) . . . . ? Ru2 C6 C10 C9 60.73(16) . . . . ? C7 C6 C10 Ru2 -62.25(17) . . . . ? C8 C9 C10 C6 2.4(3) . . . . ? Ru2 C9 C10 C6 -62.71(16) . . . . ? C8 C9 C10 Ru2 65.12(16) . . . . ? Ru2 C13 C14 C15 -18.5(2) . . . . ? Ru1 C13 C14 C15 49.79(16) . . . . ? Ru2 C13 C14 C17 171.87(13) . . . . ? Ru1 C13 C14 C17 -119.82(18) . . . . ? Ru2 C13 C14 Ru1 -68.31(11) . . . . ? C13 C14 C15 C16 -162.68(17) . . . . ? C17 C14 C15 C16 8.85(19) . . . . ? Ru1 C14 C15 C16 -113.94(14) . . . . ? C13 C14 C15 Ru1 -48.74(15) . . . . ? C17 C14 C15 Ru1 122.79(13) . . . . ? C14 C15 C16 O1 178.6(2) . . . . ? Ru1 C15 C16 O1 102.9(2) . . . . ? C14 C15 C16 O2 -2.1(2) . . . . ? Ru1 C15 C16 O2 -77.78(18) . . . . ? C13 C14 C17 O2 158.83(17) . . . . ? C15 C14 C17 O2 -12.02(18) . . . . ? Ru1 C14 C17 O2 67.80(17) . . . . ? C13 C14 C17 C18 39.0(3) . . . . ? C15 C14 C17 C18 -131.81(16) . . . . ? Ru1 C14 C17 C18 -52.0(2) . . . . ? C13 C14 C17 C24 -86.6(2) . . . . ? C15 C14 C17 C24 102.58(16) . . . . ? Ru1 C14 C17 C24 -177.61(12) . . . . ? O2 C17 C18 C19 -2.9(2) . . . . ? C14 C17 C18 C19 113.7(2) . . . . ? C24 C17 C18 C19 -120.7(2) . . . . ? O2 C17 C18 C23 176.06(16) . . . . ? C14 C17 C18 C23 -67.3(2) . . . . ? C24 C17 C18 C23 58.2(2) . . . . ? C23 C18 C19 C20 1.8(3) . . . . ? C17 C18 C19 C20 -179.3(2) . . . . ? C18 C19 C20 C21 0.9(4) . . . . ? C19 C20 C21 C22 -1.9(4) . . . . ? C20 C21 C22 C23 0.1(4) . . . . ? C19 C18 C23 C22 -3.5(3) . . . . ? C17 C18 C23 C22 177.50(18) . . . . ? C21 C22 C23 C18 2.6(3) . . . . ? O2 C17 C24 C29 133.3(2) . . . . ? C18 C17 C24 C29 -108.0(2) . . . . ? C14 C17 C24 C29 21.5(2) . . . . ? O2 C17 C24 C25 -48.8(2) . . . . ? C18 C17 C24 C25 69.9(2) . . . . ? C14 C17 C24 C25 -160.62(17) . . . . ? C29 C24 C25 C26 -0.3(3) . . . . ? C17 C24 C25 C26 -178.32(19) . . . . ? C24 C25 C26 C27 1.2(4) . . . . ? C25 C26 C27 C28 -0.7(4) . . . . ? C26 C27 C28 C29 -0.7(4) . . . . ? C25 C24 C29 C28 -1.0(3) . . . . ? C17 C24 C29 C28 176.9(2) . . . . ? C27 C28 C29 C24 1.5(4) . . . . ? O1 C16 O2 C17 173.35(19) . . . . ? C15 C16 O2 C17 -6.0(2) . . . . ? C18 C17 O2 C16 135.80(16) . . . . ? C14 C17 O2 C16 10.99(19) . . . . ? C24 C17 O2 C16 -105.05(17) . . . . ? O11 C11 Ru1 C13 167.0(3) . . . . ? Ru2 C11 Ru1 C13 -19.05(7) . . . . ? O11 C11 Ru1 C14 129.8(3) . . . . ? Ru2 C11 Ru1 C14 -56.27(7) . . . . ? O11 C11 Ru1 C15 96.8(3) . . . . ? Ru2 C11 Ru1 C15 -89.26(7) . . . . ? O11 C11 Ru1 C4 -49.4(3) . . . . ? Ru2 C11 Ru1 C4 124.54(9) . . . . ? O11 C11 Ru1 C2 -8.0(3) . . . . ? Ru2 C11 Ru1 C2 166.00(10) . . . . ? O11 C11 Ru1 C3 -14.5(3) . . . . ? Ru2 C11 Ru1 C3 159.48(8) . . . . ? O11 C11 Ru1 C5 -78.1(3) . . . . ? Ru2 C11 Ru1 C5 95.86(9) . . . . ? O11 C11 Ru1 C1 -67.3(3) . . . . ? Ru2 C11 Ru1 C1 106.70(15) . . . . ? O11 C11 Ru1 Ru2 -174.0(3) . . . . ? C14 C13 Ru1 C11 -108.62(11) . . . . ? Ru2 C13 Ru1 C11 19.36(7) . . . . ? Ru2 C13 Ru1 C14 127.98(12) . . . . ? C14 C13 Ru1 C15 -26.44(10) . . . . ? Ru2 C13 Ru1 C15 101.54(8) . . . . ? C14 C13 Ru1 C4 163.61(14) . . . . ? Ru2 C13 Ru1 C4 -68.41(15) . . . . ? C14 C13 Ru1 C2 66.82(14) . . . . ? Ru2 C13 Ru1 C2 -165.20(9) . . . . ? C14 C13 Ru1 C3 78.1(4) . . . . ? Ru2 C13 Ru1 C3 -153.9(4) . . . . ? C14 C13 Ru1 C5 137.64(12) . . . . ? Ru2 C13 Ru1 C5 -94.37(9) . . . . ? C14 C13 Ru1 C1 99.54(12) . . . . ? Ru2 C13 Ru1 C1 -132.48(8) . . . . ? C14 C13 Ru1 Ru2 -127.98(12) . . . . ? C13 C14 Ru1 C11 76.96(12) . . . . ? C15 C14 Ru1 C11 -60.51(12) . . . . ? C17 C14 Ru1 C11 -159.44(14) . . . . ? C15 C14 Ru1 C13 -137.47(16) . . . . ? C17 C14 Ru1 C13 123.61(19) . . . . ? C13 C14 Ru1 C15 137.47(16) . . . . ? C17 C14 Ru1 C15 -98.93(18) . . . . ? C13 C14 Ru1 C4 -107.6(5) . . . . ? C15 C14 Ru1 C4 114.9(5) . . . . ? C17 C14 Ru1 C4 16.0(6) . . . . ? C13 C14 Ru1 C2 -132.30(12) . . . . ? C15 C14 Ru1 C2 90.23(13) . . . . ? C17 C14 Ru1 C2 -8.69(17) . . . . ? C13 C14 Ru1 C3 -161.71(13) . . . . ? C15 C14 Ru1 C3 60.82(16) . . . . ? C17 C14 Ru1 C3 -38.1(2) . . . . ? C13 C14 Ru1 C5 -64.02(16) . . . . ? C15 C14 Ru1 C5 158.51(14) . . . . ? C17 C14 Ru1 C5 59.59(19) . . . . ? C13 C14 Ru1 C1 -93.11(12) . . . . ? C15 C14 Ru1 C1 129.42(12) . . . . ? C17 C14 Ru1 C1 30.49(17) . . . . ? C13 C14 Ru1 Ru2 36.90(9) . . . . ? C15 C14 Ru1 Ru2 -100.57(11) . . . . ? C17 C14 Ru1 Ru2 160.51(15) . . . . ? C14 C15 Ru1 C11 121.68(12) . . . . ? C16 C15 Ru1 C11 -139.27(16) . . . . ? C14 C15 Ru1 C13 26.37(10) . . . . ? C16 C15 Ru1 C13 125.43(16) . . . . ? C16 C15 Ru1 C14 99.06(18) . . . . ? C14 C15 Ru1 C4 -163.97(14) . . . . ? C16 C15 Ru1 C4 -64.9(2) . . . . ? C14 C15 Ru1 C2 -101.78(12) . . . . ? C16 C15 Ru1 C2 -2.72(17) . . . . ? C14 C15 Ru1 C3 -140.58(12) . . . . ? C16 C15 Ru1 C3 -41.53(17) . . . . ? C14 C15 Ru1 C5 -76.9(4) . . . . ? C16 C15 Ru1 C5 22.1(4) . . . . ? C14 C15 Ru1 C1 -69.66(14) . . . . ? C16 C15 Ru1 C1 29.40(19) . . . . ? C14 C15 Ru1 Ru2 72.89(10) . . . . ? C16 C15 Ru1 Ru2 171.95(15) . . . . ? C3 C4 Ru1 C11 110.99(16) . . . . ? C5 C4 Ru1 C11 -132.05(16) . . . . ? C3 C4 Ru1 C13 -159.11(15) . . . . ? C5 C4 Ru1 C13 -42.1(2) . . . . ? C3 C4 Ru1 C14 -64.5(5) . . . . ? C5 C4 Ru1 C14 52.4(6) . . . . ? C3 C4 Ru1 C15 37.5(2) . . . . ? C5 C4 Ru1 C15 154.44(16) . . . . ? C3 C4 Ru1 C2 -37.99(15) . . . . ? C5 C4 Ru1 C2 78.97(17) . . . . ? C5 C4 Ru1 C3 117.0(2) . . . . ? C3 C4 Ru1 C5 -117.0(2) . . . . ? C3 C4 Ru1 C1 -80.22(17) . . . . ? C5 C4 Ru1 C1 36.74(15) . . . . ? C3 C4 Ru1 Ru2 152.92(13) . . . . ? C5 C4 Ru1 Ru2 -90.11(15) . . . . ? C1 C2 Ru1 C11 -127.22(15) . . . . ? C3 C2 Ru1 C11 -10.6(2) . . . . ? C1 C2 Ru1 C13 59.41(18) . . . . ? C3 C2 Ru1 C13 176.01(13) . . . . ? C1 C2 Ru1 C14 96.44(15) . . . . ? C3 C2 Ru1 C14 -146.97(14) . . . . ? C1 C2 Ru1 C15 136.44(14) . . . . ? C3 C2 Ru1 C15 -106.96(15) . . . . ? C1 C2 Ru1 C4 -78.81(16) . . . . ? C3 C2 Ru1 C4 37.79(15) . . . . ? C1 C2 Ru1 C3 -116.6(2) . . . . ? C1 C2 Ru1 C5 -36.39(15) . . . . ? C3 C2 Ru1 C5 80.20(17) . . . . ? C3 C2 Ru1 C1 116.6(2) . . . . ? C1 C2 Ru1 Ru2 -15.3(4) . . . . ? C3 C2 Ru1 Ru2 101.3(3) . . . . ? C4 C3 Ru1 C11 -70.89(16) . . . . ? C2 C3 Ru1 C11 172.61(15) . . . . ? C4 C3 Ru1 C13 102.3(4) . . . . ? C2 C3 Ru1 C13 -14.2(5) . . . . ? C4 C3 Ru1 C14 166.41(14) . . . . ? C2 C3 Ru1 C14 49.9(2) . . . . ? C4 C3 Ru1 C15 -157.78(15) . . . . ? C2 C3 Ru1 C15 85.73(16) . . . . ? C2 C3 Ru1 C4 -116.5(2) . . . . ? C4 C3 Ru1 C2 116.5(2) . . . . ? C4 C3 Ru1 C5 37.58(16) . . . . ? C2 C3 Ru1 C5 -78.91(17) . . . . ? C4 C3 Ru1 C1 78.90(17) . . . . ? C2 C3 Ru1 C1 -37.60(15) . . . . ? C4 C3 Ru1 Ru2 -44.8(2) . . . . ? C2 C3 Ru1 Ru2 -161.28(12) . . . . ? C1 C5 Ru1 C11 169.79(14) . . . . ? C4 C5 Ru1 C11 52.40(17) . . . . ? C1 C5 Ru1 C13 -88.03(16) . . . . ? C4 C5 Ru1 C13 154.58(14) . . . . ? C1 C5 Ru1 C14 -51.1(2) . . . . ? C4 C5 Ru1 C14 -168.45(14) . . . . ? C1 C5 Ru1 C15 9.6(4) . . . . ? C4 C5 Ru1 C15 -107.8(3) . . . . ? C1 C5 Ru1 C4 117.4(2) . . . . ? C1 C5 Ru1 C2 37.12(15) . . . . ? C4 C5 Ru1 C2 -80.27(17) . . . . ? C1 C5 Ru1 C3 79.78(17) . . . . ? C4 C5 Ru1 C3 -37.61(15) . . . . ? C4 C5 Ru1 C1 -117.4(2) . . . . ? C1 C5 Ru1 Ru2 -138.64(14) . . . . ? C4 C5 Ru1 Ru2 103.96(15) . . . . ? C5 C1 Ru1 C11 -17.3(2) . . . . ? C2 C1 Ru1 C11 100.85(19) . . . . ? C5 C1 Ru1 C13 105.00(16) . . . . ? C2 C1 Ru1 C13 -136.86(14) . . . . ? C5 C1 Ru1 C14 145.22(15) . . . . ? C2 C1 Ru1 C14 -96.64(15) . . . . ? C5 C1 Ru1 C15 -176.79(14) . . . . ? C2 C1 Ru1 C15 -58.65(17) . . . . ? C5 C1 Ru1 C4 -37.65(16) . . . . ? C2 C1 Ru1 C4 80.49(16) . . . . ? C5 C1 Ru1 C2 -118.1(2) . . . . ? C5 C1 Ru1 C3 -80.14(17) . . . . ? C2 C1 Ru1 C3 38.00(15) . . . . ? C2 C1 Ru1 C5 118.1(2) . . . . ? C5 C1 Ru1 Ru2 57.88(17) . . . . ? C2 C1 Ru1 Ru2 176.02(11) . . . . ? O12 C12 Ru2 C13 -115(2) . . . . ? O12 C12 Ru2 C11 151(2) . . . . ? O12 C12 Ru2 C9 1(2) . . . . ? O12 C12 Ru2 C8 39(2) . . . . ? O12 C12 Ru2 C7 59(2) . . . . ? O12 C12 Ru2 C10 -19(2) . . . . ? O12 C12 Ru2 C6 19(2) . . . . ? O12 C12 Ru2 Ru1 -163(2) . . . . ? C14 C13 Ru2 C12 -46.19(15) . . . . ? Ru1 C13 Ru2 C12 -109.62(8) . . . . ? C14 C13 Ru2 C11 44.46(15) . . . . ? Ru1 C13 Ru2 C11 -18.97(7) . . . . ? C14 C13 Ru2 C9 -142.44(15) . . . . ? Ru1 C13 Ru2 C9 154.14(8) . . . . ? C14 C13 Ru2 C8 -148.5(2) . . . . ? Ru1 C13 Ru2 C8 148.1(2) . . . . ? C14 C13 Ru2 C7 142.05(17) . . . . ? Ru1 C13 Ru2 C7 78.62(15) . . . . ? C14 C13 Ru2 C10 -173.57(15) . . . . ? Ru1 C13 Ru2 C10 123.01(8) . . . . ? C14 C13 Ru2 C6 152.54(15) . . . . ? Ru1 C13 Ru2 C6 89.11(9) . . . . ? C14 C13 Ru2 Ru1 63.43(13) . . . . ? O11 C11 Ru2 C12 -77.0(2) . . . . ? Ru1 C11 Ru2 C12 108.70(8) . . . . ? O11 C11 Ru2 C13 -165.8(2) . . . . ? Ru1 C11 Ru2 C13 19.86(7) . . . . ? O11 C11 Ru2 C9 26.4(3) . . . . ? Ru1 C11 Ru2 C9 -147.91(15) . . . . ? O11 C11 Ru2 C8 20.5(3) . . . . ? Ru1 C11 Ru2 C8 -153.85(10) . . . . ? O11 C11 Ru2 C7 50.2(3) . . . . ? Ru1 C11 Ru2 C7 -124.15(12) . . . . ? O11 C11 Ru2 C10 90.7(3) . . . . ? Ru1 C11 Ru2 C10 -83.63(13) . . . . ? O11 C11 Ru2 C6 84.3(3) . . . . ? Ru1 C11 Ru2 C6 -90.00(10) . . . . ? O11 C11 Ru2 Ru1 174.3(3) . . . . ? C10 C9 Ru2 C12 -152.32(16) . . . . ? C8 C9 Ru2 C12 92.87(19) . . . . ? C10 C9 Ru2 C13 -60.69(17) . . . . ? C8 C9 Ru2 C13 -175.49(17) . . . . ? C10 C9 Ru2 C11 105.7(2) . . . . ? C8 C9 Ru2 C11 -9.1(3) . . . . ? C10 C9 Ru2 C8 114.8(2) . . . . ? C10 C9 Ru2 C7 78.31(18) . . . . ? C8 C9 Ru2 C7 -36.49(18) . . . . ? C8 C9 Ru2 C10 -114.8(2) . . . . ? C10 C9 Ru2 C6 35.97(16) . . . . ? C8 C9 Ru2 C6 -78.8(2) . . . . ? C10 C9 Ru2 Ru1 -10.1(3) . . . . ? C8 C9 Ru2 Ru1 -124.93(19) . . . . ? C7 C8 Ru2 C12 151.70(18) . . . . ? C9 C8 Ru2 C12 -91.48(18) . . . . ? C7 C8 Ru2 C13 -107.8(3) . . . . ? C9 C8 Ru2 C13 9.0(3) . . . . ? C7 C8 Ru2 C11 58.2(2) . . . . ? C9 C8 Ru2 C11 175.02(16) . . . . ? C7 C8 Ru2 C9 -116.8(3) . . . . ? C9 C8 Ru2 C7 116.8(3) . . . . ? C7 C8 Ru2 C10 -78.89(19) . . . . ? C9 C8 Ru2 C10 37.93(16) . . . . ? C7 C8 Ru2 C6 -37.97(18) . . . . ? C9 C8 Ru2 C6 78.85(18) . . . . ? C7 C8 Ru2 Ru1 17.8(3) . . . . ? C9 C8 Ru2 Ru1 134.66(16) . . . . ? C8 C7 Ru2 C12 -36.2(2) . . . . ? C6 C7 Ru2 C12 -152.79(17) . . . . ? C8 C7 Ru2 C13 133.46(19) . . . . ? C6 C7 Ru2 C13 16.9(3) . . . . ? C8 C7 Ru2 C11 -128.05(18) . . . . ? C6 C7 Ru2 C11 115.36(18) . . . . ? C8 C7 Ru2 C9 38.37(16) . . . . ? C6 C7 Ru2 C9 -78.22(18) . . . . ? C6 C7 Ru2 C8 -116.6(2) . . . . ? C8 C7 Ru2 C10 80.12(18) . . . . ? C6 C7 Ru2 C10 -36.48(16) . . . . ? C8 C7 Ru2 C6 116.6(2) . . . . ? C8 C7 Ru2 Ru1 -170.26(14) . . . . ? C6 C7 Ru2 Ru1 73.15(17) . . . . ? C6 C10 Ru2 C12 153.81(17) . . . . ? C9 C10 Ru2 C12 35.50(19) . . . . ? C6 C10 Ru2 C13 -113.67(17) . . . . ? C9 C10 Ru2 C13 128.02(15) . . . . ? C6 C10 Ru2 C11 -10.6(2) . . . . ? C9 C10 Ru2 C11 -128.93(17) . . . . ? C6 C10 Ru2 C9 118.3(2) . . . . ? C6 C10 Ru2 C8 79.01(19) . . . . ? C9 C10 Ru2 C8 -39.30(17) . . . . ? C6 C10 Ru2 C7 37.82(18) . . . . ? C9 C10 Ru2 C7 -80.50(18) . . . . ? C9 C10 Ru2 C6 -118.3(2) . . . . ? C6 C10 Ru2 Ru1 -66.65(17) . . . . ? C9 C10 Ru2 Ru1 175.03(13) . . . . ? C10 C6 Ru2 C12 -56.7(3) . . . . ? C7 C6 Ru2 C12 60.3(3) . . . . ? C10 C6 Ru2 C13 73.38(16) . . . . ? C7 C6 Ru2 C13 -169.59(17) . . . . ? C10 C6 Ru2 C11 173.06(15) . . . . ? C7 C6 Ru2 C11 -69.91(19) . . . . ? C10 C6 Ru2 C9 -36.75(15) . . . . ? C7 C6 Ru2 C9 80.27(19) . . . . ? C10 C6 Ru2 C8 -80.15(17) . . . . ? C7 C6 Ru2 C8 36.87(17) . . . . ? C10 C6 Ru2 C7 -117.0(2) . . . . ? C7 C6 Ru2 C10 117.0(2) . . . . ? C10 C6 Ru2 Ru1 124.72(15) . . . . ? C7 C6 Ru2 Ru1 -118.26(17) . . . . ? C11 Ru1 Ru2 C12 -77.60(10) . . . . ? C13 Ru1 Ru2 C12 76.19(9) . . . . ? C14 Ru1 Ru2 C12 45.89(8) . . . . ? C15 Ru1 Ru2 C12 8.07(8) . . . . ? C4 Ru1 Ru2 C12 -140.44(11) . . . . ? C2 Ru1 Ru2 C12 160.7(3) . . . . ? C3 Ru1 Ru2 C12 -112.98(13) . . . . ? C5 Ru1 Ru2 C12 -179.85(10) . . . . ? C1 Ru1 Ru2 C12 148.37(11) . . . . ? C11 Ru1 Ru2 C13 -153.79(10) . . . . ? C14 Ru1 Ru2 C13 -30.30(8) . . . . ? C15 Ru1 Ru2 C13 -68.12(8) . . . . ? C4 Ru1 Ru2 C13 143.38(10) . . . . ? C2 Ru1 Ru2 C13 84.5(3) . . . . ? C3 Ru1 Ru2 C13 170.83(13) . . . . ? C5 Ru1 Ru2 C13 103.96(10) . . . . ? C1 Ru1 Ru2 C13 72.18(11) . . . . ? C13 Ru1 Ru2 C11 153.79(10) . . . . ? C14 Ru1 Ru2 C11 123.49(9) . . . . ? C15 Ru1 Ru2 C11 85.67(9) . . . . ? C4 Ru1 Ru2 C11 -62.84(11) . . . . ? C2 Ru1 Ru2 C11 -121.7(3) . . . . ? C3 Ru1 Ru2 C11 -35.38(14) . . . . ? C5 Ru1 Ru2 C11 -102.25(11) . . . . ? C1 Ru1 Ru2 C11 -134.03(11) . . . . ? C11 Ru1 Ru2 C9 141.33(18) . . . . ? C13 Ru1 Ru2 C9 -64.88(17) . . . . ? C14 Ru1 Ru2 C9 -95.18(17) . . . . ? C15 Ru1 Ru2 C9 -133.00(17) . . . . ? C4 Ru1 Ru2 C9 78.50(18) . . . . ? C2 Ru1 Ru2 C9 19.7(4) . . . . ? C3 Ru1 Ru2 C9 106.0(2) . . . . ? C5 Ru1 Ru2 C9 39.08(18) . . . . ? C1 Ru1 Ru2 C9 7.30(18) . . . . ? C11 Ru1 Ru2 C8 54.79(16) . . . . ? C13 Ru1 Ru2 C8 -151.42(16) . . . . ? C14 Ru1 Ru2 C8 178.29(15) . . . . ? C15 Ru1 Ru2 C8 140.46(15) . . . . ? C4 Ru1 Ru2 C8 -8.04(16) . . . . ? C2 Ru1 Ru2 C8 -66.9(4) . . . . ? C3 Ru1 Ru2 C8 19.42(18) . . . . ? C5 Ru1 Ru2 C8 -47.46(16) . . . . ? C1 Ru1 Ru2 C8 -79.23(17) . . . . ? C11 Ru1 Ru2 C7 66.18(12) . . . . ? C13 Ru1 Ru2 C7 -140.03(11) . . . . ? C14 Ru1 Ru2 C7 -170.33(11) . . . . ? C15 Ru1 Ru2 C7 151.85(11) . . . . ? C4 Ru1 Ru2 C7 3.34(12) . . . . ? C2 Ru1 Ru2 C7 -55.5(3) . . . . ? C3 Ru1 Ru2 C7 30.80(15) . . . . ? C5 Ru1 Ru2 C7 -36.07(13) . . . . ? C1 Ru1 Ru2 C7 -67.85(13) . . . . ? C11 Ru1 Ru2 C10 134.56(11) . . . . ? C13 Ru1 Ru2 C10 -71.66(10) . . . . ? C14 Ru1 Ru2 C10 -101.95(9) . . . . ? C15 Ru1 Ru2 C10 -139.78(9) . . . . ? C4 Ru1 Ru2 C10 71.72(11) . . . . ? C2 Ru1 Ru2 C10 12.9(3) . . . . ? C3 Ru1 Ru2 C10 99.18(14) . . . . ? C5 Ru1 Ru2 C10 32.30(11) . . . . ? C1 Ru1 Ru2 C10 0.53(11) . . . . ? C11 Ru1 Ru2 C6 101.77(12) . . . . ? C13 Ru1 Ru2 C6 -104.44(11) . . . . ? C14 Ru1 Ru2 C6 -134.73(10) . . . . ? C15 Ru1 Ru2 C6 -172.56(10) . . . . ? C4 Ru1 Ru2 C6 38.94(12) . . . . ? C2 Ru1 Ru2 C6 -19.9(3) . . . . ? C3 Ru1 Ru2 C6 66.40(15) . . . . ? C5 Ru1 Ru2 C6 -0.48(12) . . . . ? C1 Ru1 Ru2 C6 -32.25(13) . . . . ? _diffrn_measured_fraction_theta_max 0.970 _diffrn_reflns_theta_full 28.00 _diffrn_measured_fraction_theta_full 0.970 _refine_diff_density_max 0.286 _refine_diff_density_min -0.584 _refine_diff_density_rms 0.068 # Attachment '- Fe allenyl methyl cation 4a+.CIF' data_[4a][CF3SO3] _database_code_depnum_ccdc_archive 'CCDC 781677' #TrackingRef '- Fe allenyl methyl cation 4a+.CIF' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C19 H17 F3 Fe2 O6 S' _chemical_formula_weight 542.09 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' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 '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' _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M P2(1)2(1)2 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z' '-x+1/2, y+1/2, -z' 'x+1/2, -y+1/2, -z' _cell_length_a 10.6193(15) _cell_length_b 21.194(3) _cell_length_c 9.5464(14) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 2148.5(5) _cell_formula_units_Z 4 _cell_measurement_temperature 294(2) _cell_measurement_reflns_used 4065 _cell_measurement_theta_min 2.340 _cell_measurement_theta_max 21.9975 _exptl_crystal_description plate _exptl_crystal_colour orange-red _exptl_crystal_size_max 0.18 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.11 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.676 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1096 _exptl_absorpt_coefficient_mu 1.506 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.7732 _exptl_absorpt_correction_T_max 0.8518 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 294(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 16383 _diffrn_reflns_av_R_equivalents 0.0748 _diffrn_reflns_av_sigmaI/netI 0.0744 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -25 _diffrn_reflns_limit_k_max 25 _diffrn_reflns_limit_l_min -11 _diffrn_reflns_limit_l_max 11 _diffrn_reflns_theta_min 1.92 _diffrn_reflns_theta_max 25.99 _reflns_number_total 4221 _reflns_number_gt 2758 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0471P)^2^+2.7080P] 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 0.46(4) _refine_ls_number_reflns 4221 _refine_ls_number_parameters 286 _refine_ls_number_restraints 86 _refine_ls_R_factor_all 0.1059 _refine_ls_R_factor_gt 0.0517 _refine_ls_wR_factor_ref 0.1325 _refine_ls_wR_factor_gt 0.1066 _refine_ls_goodness_of_fit_ref 1.083 _refine_ls_restrained_S_all 1.109 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group C1 C 0.1071(8) 0.0504(4) 0.3599(13) 0.083(3) Uani 1 1 d DU . . H1 H 0.1332 0.0207 0.2945 0.099 Uiso 1 1 calc R . . C2 C 0.0212(9) 0.1018(5) 0.3369(13) 0.086(3) Uani 1 1 d U . . H2 H -0.0219 0.1113 0.2547 0.104 Uiso 1 1 calc R . . C3 C 0.0158(9) 0.1341(5) 0.4619(13) 0.086(3) Uani 1 1 d U . . H3 H -0.0298 0.1708 0.4786 0.103 Uiso 1 1 calc R . . C4 C 0.0882(10) 0.1034(5) 0.5560(14) 0.089(3) Uani 1 1 d U . . H4 H 0.0981 0.1156 0.6490 0.107 Uiso 1 1 calc R . . C5 C 0.1429(10) 0.0541(5) 0.4985(12) 0.081(3) Uani 1 1 d U . . H5 H 0.1969 0.0263 0.5440 0.097 Uiso 1 1 calc R . . C6 C 0.3611(10) 0.1792(5) -0.0487(9) 0.076(2) Uani 1 1 d U . . H6 H 0.4400 0.1971 -0.0640 0.092 Uiso 1 1 calc R . . C7 C 0.3380(10) 0.1174(4) -0.0259(9) 0.069(2) Uani 1 1 d U . . H7 H 0.3984 0.0856 -0.0244 0.083 Uiso 1 1 calc R . . C8 C 0.2091(9) 0.1088(4) -0.0048(8) 0.0574(19) Uani 1 1 d U . . H8 H 0.1689 0.0707 0.0133 0.069 Uiso 1 1 calc R . . C9 C 0.1522(9) 0.1666(4) -0.0154(9) 0.064(2) Uani 1 1 d U . . H9 H 0.0667 0.1746 -0.0048 0.077 Uiso 1 1 calc R . . C10 C 0.2467(10) 0.2121(4) -0.0454(9) 0.072(2) Uani 1 1 d U . . H10 H 0.2349 0.2551 -0.0599 0.086 Uiso 1 1 calc R . . C11 C 0.1670(8) 0.2113(4) 0.2512(10) 0.057(2) Uani 1 1 d . . . C12 C 0.4068(8) 0.2196(4) 0.2159(10) 0.059(2) Uani 1 1 d . . . C13 C 0.2612(7) 0.1950(4) 0.4994(9) 0.049(2) Uani 1 1 d . . . C14 C 0.3416(7) 0.1016(4) 0.2691(8) 0.0443(18) Uani 1 1 d DU . . H14 H 0.347(7) 0.0597(14) 0.229(7) 0.053 Uiso 1 1 d D . . C15 C 0.3881(7) 0.1086(3) 0.3977(9) 0.0428(17) Uani 1 1 d U . . C16 C 0.4783(8) 0.1001(4) 0.4939(9) 0.0523(19) Uani 1 1 d U . . C17 C 0.6095(8) 0.0842(5) 0.4426(11) 0.081(3) Uani 1 1 d U . . H17A H 0.6092 0.0815 0.3422 0.121 Uiso 1 1 calc R . . H17B H 0.6354 0.0445 0.4814 0.121 Uiso 1 1 calc R . . H17C H 0.6671 0.1166 0.4716 0.121 Uiso 1 1 calc R . . C18 C 0.4618(9) 0.1029(4) 0.6476(9) 0.066(2) Uani 1 1 d U . . H18A H 0.3742 0.0984 0.6702 0.099 Uiso 1 1 calc R . . H18B H 0.4918 0.1428 0.6819 0.099 Uiso 1 1 calc R . . H18C H 0.5088 0.0694 0.6907 0.099 Uiso 1 1 calc R . . C19 C 0.1934(10) 0.9238(5) 0.8526(10) 0.074(3) Uani 1 1 d . . . F1 F 0.2082(9) 0.8762(3) 0.7698(7) 0.138(3) Uani 1 1 d . . . F2 F 0.0765(7) 0.9426(5) 0.8456(9) 0.162(4) Uani 1 1 d . . . F3 F 0.2607(8) 0.9695(3) 0.8010(6) 0.138(3) Uani 1 1 d . . . Fe1 Fe 0.20099(10) 0.13419(4) 0.39292(10) 0.0394(3) Uani 1 1 d . . . Fe2 Fe 0.28638(10) 0.17042(4) 0.14993(10) 0.0394(3) Uani 1 1 d . . . O1 O 0.3577(7) 0.8810(4) 1.0150(11) 0.133(3) Uani 1 1 d . . . O2 O 0.2158(11) 0.9621(3) 1.1004(7) 0.133(4) Uani 1 1 d . . . O3 O 0.1471(7) 0.8570(3) 1.0657(8) 0.093(2) Uani 1 1 d . . . O11 O 0.0939(6) 0.2525(3) 0.2677(8) 0.079(2) Uani 1 1 d . . . O12 O 0.4877(7) 0.2495(3) 0.2583(8) 0.087(2) Uani 1 1 d . . . O13 O 0.2992(7) 0.2341(3) 0.5709(6) 0.0819(18) Uani 1 1 d . . . S1 S 0.2350(2) 0.90575(11) 1.0305(2) 0.0632(6) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C1 0.082(5) 0.063(5) 0.104(6) -0.014(5) 0.031(5) -0.044(4) C2 0.057(5) 0.109(6) 0.093(6) 0.034(5) -0.014(5) -0.051(5) C3 0.055(5) 0.084(6) 0.120(7) 0.012(6) 0.023(5) -0.012(5) C4 0.075(6) 0.094(6) 0.099(7) 0.007(5) 0.035(5) -0.020(5) C5 0.078(5) 0.057(5) 0.109(6) 0.026(5) 0.014(5) -0.013(5) C6 0.091(5) 0.095(6) 0.044(4) 0.002(5) 0.000(4) -0.035(5) C7 0.087(5) 0.077(5) 0.044(4) -0.007(4) -0.004(4) 0.010(5) C8 0.080(5) 0.045(4) 0.047(4) 0.003(3) -0.011(5) -0.007(4) C9 0.078(5) 0.060(4) 0.055(4) 0.012(4) -0.018(4) -0.004(4) C10 0.112(6) 0.051(4) 0.052(4) 0.013(4) -0.015(4) -0.022(4) C11 0.061(6) 0.036(5) 0.076(6) 0.006(4) -0.004(4) 0.001(4) C12 0.062(6) 0.052(6) 0.063(6) 0.013(4) 0.013(5) -0.002(5) C13 0.043(5) 0.048(4) 0.057(5) 0.001(4) 0.007(4) 0.000(4) C14 0.051(4) 0.042(4) 0.040(4) -0.002(3) 0.004(3) -0.008(3) C15 0.042(4) 0.046(4) 0.041(4) -0.002(3) 0.005(3) 0.000(3) C16 0.052(4) 0.051(4) 0.054(5) -0.006(4) 0.001(4) -0.005(4) C17 0.046(5) 0.116(8) 0.080(7) -0.009(6) 0.000(5) 0.020(5) C18 0.075(6) 0.077(6) 0.046(5) 0.003(5) -0.017(4) -0.011(5) C19 0.073(6) 0.083(7) 0.068(6) -0.006(5) 0.023(6) -0.002(6) F1 0.206(8) 0.116(5) 0.094(4) -0.043(4) 0.007(6) -0.003(6) F2 0.105(6) 0.251(10) 0.131(7) 0.033(8) -0.019(5) 0.059(6) F3 0.233(10) 0.103(5) 0.079(4) 0.019(4) 0.038(5) -0.030(5) Fe1 0.0393(5) 0.0318(5) 0.0469(6) -0.0009(4) 0.0069(5) -0.0019(5) Fe2 0.0447(6) 0.0326(5) 0.0408(5) 0.0024(4) 0.0008(5) -0.0069(5) O1 0.060(4) 0.173(9) 0.165(9) -0.010(7) -0.005(6) 0.028(5) O2 0.272(11) 0.055(4) 0.072(4) -0.008(3) -0.022(7) 0.003(6) O3 0.103(5) 0.060(4) 0.116(6) 0.006(4) 0.036(4) -0.007(4) O11 0.085(5) 0.051(4) 0.101(5) 0.012(4) 0.014(4) 0.024(4) O12 0.091(5) 0.083(5) 0.088(5) -0.004(4) 0.001(4) -0.056(4) O13 0.094(5) 0.072(4) 0.080(4) -0.033(3) 0.001(4) -0.013(4) S1 0.0679(16) 0.0555(13) 0.0662(14) -0.0036(11) 0.0017(12) 0.0046(11) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag C1 C5 1.379(14) . ? C1 C2 1.438(14) . ? C1 Fe1 2.061(6) . ? C1 H1 0.9300 . ? C2 C3 1.376(15) . ? C2 Fe1 2.098(9) . ? C2 H2 0.9300 . ? C3 C4 1.349(15) . ? C3 Fe1 2.073(9) . ? C3 H3 0.9300 . ? C4 C5 1.316(14) . ? C4 Fe1 2.069(10) . ? C4 H4 0.9300 . ? C5 Fe1 2.068(9) . ? C5 H5 0.9300 . ? C6 C7 1.351(12) . ? C6 C10 1.402(13) . ? C6 Fe2 2.064(9) . ? C6 H6 0.9300 . ? C7 C8 1.396(13) . ? C7 Fe2 2.093(9) . ? C7 H7 0.9300 . ? C8 C9 1.368(11) . ? C8 Fe2 2.135(8) . ? C8 H8 0.9300 . ? C9 C10 1.421(11) . ? C9 Fe2 2.128(8) . ? C9 H9 0.9300 . ? C10 Fe2 2.106(8) . ? C10 H10 0.9300 . ? C11 O11 1.178(9) . ? C11 Fe2 1.815(9) . ? C11 Fe1 2.152(8) . ? C12 O12 1.141(10) . ? C12 Fe2 1.766(10) . ? C13 O13 1.147(9) . ? C13 Fe1 1.761(9) . ? C14 C15 1.332(11) . ? C14 Fe2 1.940(8) . ? C14 Fe1 2.026(8) . ? C14 H14 0.969(10) . ? C15 C16 1.339(11) . ? C15 Fe1 2.061(7) . ? C16 C18 1.479(11) . ? C16 C17 1.514(11) . ? C17 H17A 0.9600 . ? C17 H17B 0.9600 . ? C17 H17C 0.9600 . ? C18 H18A 0.9600 . ? C18 H18B 0.9600 . ? C18 H18C 0.9600 . ? C19 F1 1.291(10) . ? C19 F3 1.299(10) . ? C19 F2 1.305(11) . ? C19 S1 1.796(10) . ? Fe1 Fe2 2.6063(14) . ? O1 S1 1.412(7) . ? O2 S1 1.383(6) . ? O3 S1 1.431(7) . ? 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 C5 C1 C2 106.2(10) . . ? C5 C1 Fe1 70.8(5) . . ? C2 C1 Fe1 71.2(5) . . ? C5 C1 H1 126.9 . . ? C2 C1 H1 126.9 . . ? Fe1 C1 H1 122.9 . . ? C3 C2 C1 105.7(10) . . ? C3 C2 Fe1 69.8(6) . . ? C1 C2 Fe1 68.4(4) . . ? C3 C2 H2 127.2 . . ? C1 C2 H2 127.2 . . ? Fe1 C2 H2 126.3 . . ? C4 C3 C2 108.3(11) . . ? C4 C3 Fe1 70.8(6) . . ? C2 C3 Fe1 71.7(6) . . ? C4 C3 H3 125.8 . . ? C2 C3 H3 125.8 . . ? Fe1 C3 H3 123.3 . . ? C5 C4 C3 110.9(13) . . ? C5 C4 Fe1 71.4(6) . . ? C3 C4 Fe1 71.2(7) . . ? C5 C4 H4 124.5 . . ? C3 C4 H4 124.5 . . ? Fe1 C4 H4 124.4 . . ? C4 C5 C1 108.8(11) . . ? C4 C5 Fe1 71.5(6) . . ? C1 C5 Fe1 70.2(5) . . ? C4 C5 H5 125.6 . . ? C1 C5 H5 125.6 . . ? Fe1 C5 H5 124.3 . . ? C7 C6 C10 108.7(9) . . ? C7 C6 Fe2 72.2(6) . . ? C10 C6 Fe2 72.0(6) . . ? C7 C6 H6 125.6 . . ? C10 C6 H6 125.6 . . ? Fe2 C6 H6 121.9 . . ? C6 C7 C8 109.1(9) . . ? C6 C7 Fe2 69.9(6) . . ? C8 C7 Fe2 72.4(5) . . ? C6 C7 H7 125.4 . . ? C8 C7 H7 125.4 . . ? Fe2 C7 H7 123.9 . . ? C9 C8 C7 107.8(8) . . ? C9 C8 Fe2 71.0(5) . . ? C7 C8 Fe2 69.1(5) . . ? C9 C8 H8 126.1 . . ? C7 C8 H8 126.1 . . ? Fe2 C8 H8 125.4 . . ? C8 C9 C10 108.1(9) . . ? C8 C9 Fe2 71.6(5) . . ? C10 C9 Fe2 69.6(5) . . ? C8 C9 H9 125.9 . . ? C10 C9 H9 125.9 . . ? Fe2 C9 H9 124.5 . . ? C6 C10 C9 106.2(8) . . ? C6 C10 Fe2 68.7(5) . . ? C9 C10 Fe2 71.2(5) . . ? C6 C10 H10 126.9 . . ? C9 C10 H10 126.9 . . ? Fe2 C10 H10 124.8 . . ? O11 C11 Fe2 152.2(8) . . ? O11 C11 Fe1 126.1(7) . . ? Fe2 C11 Fe1 81.7(3) . . ? O12 C12 Fe2 177.3(9) . . ? O13 C13 Fe1 178.6(8) . . ? C15 C14 Fe2 124.7(6) . . ? C15 C14 Fe1 72.4(5) . . ? Fe2 C14 Fe1 82.1(3) . . ? C15 C14 H14 116(4) . . ? Fe2 C14 H14 118(4) . . ? Fe1 C14 H14 126(4) . . ? C14 C15 C16 152.0(8) . . ? C14 C15 Fe1 69.6(5) . . ? C16 C15 Fe1 137.7(6) . . ? C15 C16 C18 126.2(8) . . ? C15 C16 C17 117.7(8) . . ? C18 C16 C17 116.0(8) . . ? C16 C17 H17A 109.5 . . ? C16 C17 H17B 109.5 . . ? H17A C17 H17B 109.5 . . ? C16 C17 H17C 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? C16 C18 H18A 109.5 . . ? C16 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? C16 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? F1 C19 F3 106.4(8) . . ? F1 C19 F2 108.8(10) . . ? F3 C19 F2 106.1(10) . . ? F1 C19 S1 112.4(7) . . ? F3 C19 S1 112.5(8) . . ? F2 C19 S1 110.3(7) . . ? C13 Fe1 C14 108.6(3) . . ? C13 Fe1 C1 153.4(4) . . ? C14 Fe1 C1 88.5(4) . . ? C13 Fe1 C15 80.2(3) . . ? C14 Fe1 C15 38.0(3) . . ? C1 Fe1 C15 104.1(4) . . ? C13 Fe1 C5 115.3(4) . . ? C14 Fe1 C5 103.0(4) . . ? C1 Fe1 C5 39.0(4) . . ? C15 Fe1 C5 93.5(4) . . ? C13 Fe1 C4 90.4(4) . . ? C14 Fe1 C4 139.3(4) . . ? C1 Fe1 C4 64.1(4) . . ? C15 Fe1 C4 117.3(4) . . ? C5 Fe1 C4 37.1(4) . . ? C13 Fe1 C3 99.3(4) . . ? C14 Fe1 C3 152.1(4) . . ? C1 Fe1 C3 65.7(4) . . ? C15 Fe1 C3 155.1(4) . . ? C5 Fe1 C3 64.0(4) . . ? C4 Fe1 C3 38.0(4) . . ? C13 Fe1 C2 135.8(4) . . ? C14 Fe1 C2 114.2(4) . . ? C1 Fe1 C2 40.5(4) . . ? C15 Fe1 C2 142.9(4) . . ? C5 Fe1 C2 65.5(4) . . ? C4 Fe1 C2 64.0(5) . . ? C3 Fe1 C2 38.5(4) . . ? C13 Fe1 C11 82.4(3) . . ? C14 Fe1 C11 90.9(3) . . ? C1 Fe1 C11 118.5(4) . . ? C15 Fe1 C11 112.1(3) . . ? C5 Fe1 C11 151.6(4) . . ? C4 Fe1 C11 127.9(4) . . ? C3 Fe1 C11 92.3(4) . . ? C2 Fe1 C11 86.3(4) . . ? C13 Fe1 Fe2 99.9(3) . . ? C14 Fe1 Fe2 47.5(2) . . ? C1 Fe1 Fe2 106.6(3) . . ? C15 Fe1 Fe2 76.2(2) . . ? C5 Fe1 Fe2 141.2(3) . . ? C4 Fe1 Fe2 164.5(4) . . ? C3 Fe1 Fe2 127.8(3) . . ? C2 Fe1 Fe2 100.7(3) . . ? C11 Fe1 Fe2 43.6(3) . . ? C12 Fe2 C11 91.9(4) . . ? C12 Fe2 C14 90.9(4) . . ? C11 Fe2 C14 104.9(3) . . ? C12 Fe2 C6 89.8(4) . . ? C11 Fe2 C6 135.6(4) . . ? C14 Fe2 C6 119.4(4) . . ? C12 Fe2 C7 114.4(4) . . ? C11 Fe2 C7 150.1(4) . . ? C14 Fe2 C7 89.3(3) . . ? C6 Fe2 C7 37.9(3) . . ? C12 Fe2 C10 102.3(4) . . ? C11 Fe2 C10 97.6(4) . . ? C14 Fe2 C10 153.5(3) . . ? C6 Fe2 C10 39.3(3) . . ? C7 Fe2 C10 64.4(4) . . ? C12 Fe2 C9 140.5(4) . . ? C11 Fe2 C9 86.9(4) . . ? C14 Fe2 C9 127.5(3) . . ? C6 Fe2 C9 65.1(4) . . ? C7 Fe2 C9 63.9(4) . . ? C10 Fe2 C9 39.2(3) . . ? C12 Fe2 C8 152.4(4) . . ? C11 Fe2 C8 113.1(4) . . ? C14 Fe2 C8 93.6(3) . . ? C6 Fe2 C8 64.4(3) . . ? C7 Fe2 C8 38.5(3) . . ? C10 Fe2 C8 64.3(3) . . ? C9 Fe2 C8 37.4(3) . . ? C12 Fe2 Fe1 96.2(3) . . ? C11 Fe2 Fe1 54.8(3) . . ? C14 Fe2 Fe1 50.3(2) . . ? C6 Fe2 Fe1 168.0(3) . . ? C7 Fe2 Fe1 130.3(3) . . ? C10 Fe2 Fe1 147.3(3) . . ? C9 Fe2 Fe1 114.6(2) . . ? C8 Fe2 Fe1 107.6(2) . . ? O2 S1 O1 120.5(6) . . ? O2 S1 O3 114.4(5) . . ? O1 S1 O3 111.0(5) . . ? O2 S1 C19 103.6(4) . . ? O1 S1 C19 101.9(5) . . ? O3 S1 C19 102.5(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 C5 C1 C2 C3 2.4(9) . . . . ? Fe1 C1 C2 C3 -60.1(6) . . . . ? C5 C1 C2 Fe1 62.5(5) . . . . ? C1 C2 C3 C4 -2.5(10) . . . . ? Fe1 C2 C3 C4 -61.7(7) . . . . ? C1 C2 C3 Fe1 59.2(5) . . . . ? C2 C3 C4 C5 1.7(12) . . . . ? Fe1 C3 C4 C5 -60.6(8) . . . . ? C2 C3 C4 Fe1 62.3(7) . . . . ? C3 C4 C5 C1 -0.1(12) . . . . ? Fe1 C4 C5 C1 -60.5(6) . . . . ? C3 C4 C5 Fe1 60.5(8) . . . . ? C2 C1 C5 C4 -1.5(9) . . . . ? Fe1 C1 C5 C4 61.3(7) . . . . ? C2 C1 C5 Fe1 -62.8(5) . . . . ? C10 C6 C7 C8 -1.1(11) . . . . ? Fe2 C6 C7 C8 62.1(7) . . . . ? C10 C6 C7 Fe2 -63.1(7) . . . . ? C6 C7 C8 C9 0.2(11) . . . . ? Fe2 C7 C8 C9 60.7(6) . . . . ? C6 C7 C8 Fe2 -60.5(7) . . . . ? C7 C8 C9 C10 0.7(10) . . . . ? Fe2 C8 C9 C10 60.3(6) . . . . ? C7 C8 C9 Fe2 -59.5(6) . . . . ? C7 C6 C10 C9 1.5(11) . . . . ? Fe2 C6 C10 C9 -61.8(6) . . . . ? C7 C6 C10 Fe2 63.3(7) . . . . ? C8 C9 C10 C6 -1.4(10) . . . . ? Fe2 C9 C10 C6 60.2(6) . . . . ? C8 C9 C10 Fe2 -61.5(6) . . . . ? Fe2 C14 C15 C16 -124.0(16) . . . . ? Fe1 C14 C15 C16 169.2(17) . . . . ? Fe2 C14 C15 Fe1 66.8(5) . . . . ? C14 C15 C16 C18 -159.1(14) . . . . ? Fe1 C15 C16 C18 5.8(15) . . . . ? C14 C15 C16 C17 19(2) . . . . ? Fe1 C15 C16 C17 -176.2(7) . . . . ? O13 C13 Fe1 C14 -136(33) . . . . ? O13 C13 Fe1 C1 -8(34) . . . . ? O13 C13 Fe1 C15 -110(33) . . . . ? O13 C13 Fe1 C5 -21(34) . . . . ? O13 C13 Fe1 C4 8(33) . . . . ? O13 C13 Fe1 C3 45(33) . . . . ? O13 C13 Fe1 C2 59(34) . . . . ? O13 C13 Fe1 C11 136(33) . . . . ? O13 C13 Fe1 Fe2 176(100) . . . . ? C15 C14 Fe1 C13 43.9(6) . . . . ? Fe2 C14 Fe1 C13 -86.4(3) . . . . ? C15 C14 Fe1 C1 -115.4(6) . . . . ? Fe2 C14 Fe1 C1 114.4(4) . . . . ? Fe2 C14 Fe1 C15 -130.3(6) . . . . ? C15 C14 Fe1 C5 -78.8(6) . . . . ? Fe2 C14 Fe1 C5 150.9(4) . . . . ? C15 C14 Fe1 C4 -69.8(8) . . . . ? Fe2 C14 Fe1 C4 159.9(6) . . . . ? C15 C14 Fe1 C3 -137.1(8) . . . . ? Fe2 C14 Fe1 C3 92.6(8) . . . . ? C15 C14 Fe1 C2 -147.5(5) . . . . ? Fe2 C14 Fe1 C2 82.2(4) . . . . ? C15 C14 Fe1 C11 126.2(5) . . . . ? Fe2 C14 Fe1 C11 -4.1(3) . . . . ? C15 C14 Fe1 Fe2 130.3(6) . . . . ? C5 C1 Fe1 C13 -18.4(13) . . . . ? C2 C1 Fe1 C13 97.1(11) . . . . ? C5 C1 Fe1 C14 112.9(7) . . . . ? C2 C1 Fe1 C14 -131.6(7) . . . . ? C5 C1 Fe1 C15 77.9(7) . . . . ? C2 C1 Fe1 C15 -166.6(7) . . . . ? C2 C1 Fe1 C5 115.5(9) . . . . ? C5 C1 Fe1 C4 -35.9(6) . . . . ? C2 C1 Fe1 C4 79.6(7) . . . . ? C5 C1 Fe1 C3 -78.1(7) . . . . ? C2 C1 Fe1 C3 37.4(6) . . . . ? C5 C1 Fe1 C2 -115.5(9) . . . . ? C5 C1 Fe1 C11 -156.9(6) . . . . ? C2 C1 Fe1 C11 -41.4(8) . . . . ? C5 C1 Fe1 Fe2 157.4(6) . . . . ? C2 C1 Fe1 Fe2 -87.1(7) . . . . ? C14 C15 Fe1 C13 -138.2(5) . . . . ? C16 C15 Fe1 C13 49.3(9) . . . . ? C16 C15 Fe1 C14 -172.5(12) . . . . ? C14 C15 Fe1 C1 68.6(6) . . . . ? C16 C15 Fe1 C1 -103.9(9) . . . . ? C14 C15 Fe1 C5 106.7(6) . . . . ? C16 C15 Fe1 C5 -65.8(10) . . . . ? C14 C15 Fe1 C4 136.5(6) . . . . ? C16 C15 Fe1 C4 -36.0(10) . . . . ? C14 C15 Fe1 C3 130.7(10) . . . . ? C16 C15 Fe1 C3 -41.8(15) . . . . ? C14 C15 Fe1 C2 54.2(8) . . . . ? C16 C15 Fe1 C2 -118.3(10) . . . . ? C14 C15 Fe1 C11 -60.6(5) . . . . ? C16 C15 Fe1 C11 126.9(9) . . . . ? C14 C15 Fe1 Fe2 -35.4(4) . . . . ? C16 C15 Fe1 Fe2 152.1(9) . . . . ? C4 C5 Fe1 C13 52.1(9) . . . . ? C1 C5 Fe1 C13 171.0(6) . . . . ? C4 C5 Fe1 C14 170.2(8) . . . . ? C1 C5 Fe1 C14 -70.9(7) . . . . ? C4 C5 Fe1 C1 -118.9(11) . . . . ? C4 C5 Fe1 C15 133.0(8) . . . . ? C1 C5 Fe1 C15 -108.2(7) . . . . ? C1 C5 Fe1 C4 118.9(11) . . . . ? C4 C5 Fe1 C3 -36.0(8) . . . . ? C1 C5 Fe1 C3 82.8(7) . . . . ? C4 C5 Fe1 C2 -78.8(8) . . . . ? C1 C5 Fe1 C2 40.1(6) . . . . ? C4 C5 Fe1 C11 -72.4(12) . . . . ? C1 C5 Fe1 C11 46.5(12) . . . . ? C4 C5 Fe1 Fe2 -154.8(7) . . . . ? C1 C5 Fe1 Fe2 -36.0(9) . . . . ? C5 C4 Fe1 C13 -134.5(8) . . . . ? C3 C4 Fe1 C13 104.7(8) . . . . ? C5 C4 Fe1 C14 -14.7(11) . . . . ? C3 C4 Fe1 C14 -135.5(7) . . . . ? C5 C4 Fe1 C1 37.8(7) . . . . ? C3 C4 Fe1 C1 -83.0(8) . . . . ? C5 C4 Fe1 C15 -55.3(9) . . . . ? C3 C4 Fe1 C15 -176.1(7) . . . . ? C3 C4 Fe1 C5 -120.8(12) . . . . ? C5 C4 Fe1 C3 120.8(12) . . . . ? C5 C4 Fe1 C2 83.0(8) . . . . ? C3 C4 Fe1 C2 -37.8(7) . . . . ? C5 C4 Fe1 C11 144.9(7) . . . . ? C3 C4 Fe1 C11 24.1(10) . . . . ? C5 C4 Fe1 Fe2 93.8(14) . . . . ? C3 C4 Fe1 Fe2 -27.0(18) . . . . ? C4 C3 Fe1 C13 -78.5(8) . . . . ? C2 C3 Fe1 C13 163.7(7) . . . . ? C4 C3 Fe1 C14 102.4(11) . . . . ? C2 C3 Fe1 C14 -15.3(13) . . . . ? C4 C3 Fe1 C1 78.4(8) . . . . ? C2 C3 Fe1 C1 -39.3(7) . . . . ? C4 C3 Fe1 C15 8.3(15) . . . . ? C2 C3 Fe1 C15 -109.5(11) . . . . ? C4 C3 Fe1 C5 35.2(7) . . . . ? C2 C3 Fe1 C5 -82.6(7) . . . . ? C2 C3 Fe1 C4 -117.8(10) . . . . ? C4 C3 Fe1 C2 117.8(10) . . . . ? C4 C3 Fe1 C11 -161.2(8) . . . . ? C2 C3 Fe1 C11 81.0(7) . . . . ? C4 C3 Fe1 Fe2 171.2(6) . . . . ? C2 C3 Fe1 Fe2 53.4(8) . . . . ? C3 C2 Fe1 C13 -23.4(9) . . . . ? C1 C2 Fe1 C13 -140.5(7) . . . . ? C3 C2 Fe1 C14 172.2(6) . . . . ? C1 C2 Fe1 C14 55.1(8) . . . . ? C3 C2 Fe1 C1 117.1(10) . . . . ? C3 C2 Fe1 C15 139.0(7) . . . . ? C1 C2 Fe1 C15 21.8(11) . . . . ? C3 C2 Fe1 C5 78.5(7) . . . . ? C1 C2 Fe1 C5 -38.7(6) . . . . ? C3 C2 Fe1 C4 37.3(7) . . . . ? C1 C2 Fe1 C4 -79.8(7) . . . . ? C1 C2 Fe1 C3 -117.1(10) . . . . ? C3 C2 Fe1 C11 -98.5(7) . . . . ? C1 C2 Fe1 C11 144.4(7) . . . . ? C3 C2 Fe1 Fe2 -139.8(6) . . . . ? C1 C2 Fe1 Fe2 103.1(6) . . . . ? O11 C11 Fe1 C13 -67.8(9) . . . . ? Fe2 C11 Fe1 C13 113.0(4) . . . . ? O11 C11 Fe1 C14 -176.5(9) . . . . ? Fe2 C11 Fe1 C14 4.4(3) . . . . ? O11 C11 Fe1 C1 94.8(9) . . . . ? Fe2 C11 Fe1 C1 -84.4(4) . . . . ? O11 C11 Fe1 C15 -144.0(8) . . . . ? Fe2 C11 Fe1 C15 36.9(4) . . . . ? O11 C11 Fe1 C5 63.5(13) . . . . ? Fe2 C11 Fe1 C5 -115.7(8) . . . . ? O11 C11 Fe1 C4 16.7(11) . . . . ? Fe2 C11 Fe1 C4 -162.4(5) . . . . ? O11 C11 Fe1 C3 31.3(9) . . . . ? Fe2 C11 Fe1 C3 -147.9(4) . . . . ? O11 C11 Fe1 C2 69.3(9) . . . . ? Fe2 C11 Fe1 C2 -109.8(4) . . . . ? O11 C11 Fe1 Fe2 179.1(10) . . . . ? O12 C12 Fe2 C11 147(18) . . . . ? O12 C12 Fe2 C14 42(18) . . . . ? O12 C12 Fe2 C6 -77(18) . . . . ? O12 C12 Fe2 C7 -48(18) . . . . ? O12 C12 Fe2 C10 -115(18) . . . . ? O12 C12 Fe2 C9 -126(18) . . . . ? O12 C12 Fe2 C8 -58(18) . . . . ? O12 C12 Fe2 Fe1 92(18) . . . . ? O11 C11 Fe2 C12 85.2(17) . . . . ? Fe1 C11 Fe2 C12 -96.2(3) . . . . ? O11 C11 Fe2 C14 176.7(16) . . . . ? Fe1 C11 Fe2 C14 -4.8(4) . . . . ? O11 C11 Fe2 C6 -6.4(19) . . . . ? Fe1 C11 Fe2 C6 172.1(4) . . . . ? O11 C11 Fe2 C7 -67.4(19) . . . . ? Fe1 C11 Fe2 C7 111.1(7) . . . . ? O11 C11 Fe2 C10 -17.4(17) . . . . ? Fe1 C11 Fe2 C10 161.1(3) . . . . ? O11 C11 Fe2 C9 -55.3(17) . . . . ? Fe1 C11 Fe2 C9 123.3(3) . . . . ? O11 C11 Fe2 C8 -82.7(17) . . . . ? Fe1 C11 Fe2 C8 95.8(3) . . . . ? O11 C11 Fe2 Fe1 -178.5(18) . . . . ? C15 C14 Fe2 C12 35.1(7) . . . . ? Fe1 C14 Fe2 C12 97.3(3) . . . . ? C15 C14 Fe2 C11 -57.1(8) . . . . ? Fe1 C14 Fe2 C11 5.1(4) . . . . ? C15 C14 Fe2 C6 125.4(7) . . . . ? Fe1 C14 Fe2 C6 -172.4(3) . . . . ? C15 C14 Fe2 C7 149.5(8) . . . . ? Fe1 C14 Fe2 C7 -148.3(4) . . . . ? C15 C14 Fe2 C10 155.8(8) . . . . ? Fe1 C14 Fe2 C10 -142.0(7) . . . . ? C15 C14 Fe2 C9 -154.8(6) . . . . ? Fe1 C14 Fe2 C9 -92.6(4) . . . . ? C15 C14 Fe2 C8 -172.1(7) . . . . ? Fe1 C14 Fe2 C8 -109.9(3) . . . . ? C15 C14 Fe2 Fe1 -62.2(6) . . . . ? C7 C6 Fe2 C12 132.7(7) . . . . ? C10 C6 Fe2 C12 -110.0(5) . . . . ? C7 C6 Fe2 C11 -134.8(7) . . . . ? C10 C6 Fe2 C11 -17.5(8) . . . . ? C7 C6 Fe2 C14 41.8(8) . . . . ? C10 C6 Fe2 C14 159.1(5) . . . . ? C10 C6 Fe2 C7 117.3(9) . . . . ? C7 C6 Fe2 C10 -117.3(9) . . . . ? C7 C6 Fe2 C9 -78.8(6) . . . . ? C10 C6 Fe2 C9 38.5(5) . . . . ? C7 C6 Fe2 C8 -37.2(6) . . . . ? C10 C6 Fe2 C8 80.1(5) . . . . ? C7 C6 Fe2 Fe1 12.7(19) . . . . ? C10 C6 Fe2 Fe1 130.0(13) . . . . ? C6 C7 Fe2 C12 -53.8(8) . . . . ? C8 C7 Fe2 C12 -172.7(5) . . . . ? C6 C7 Fe2 C11 95.9(10) . . . . ? C8 C7 Fe2 C11 -23.0(10) . . . . ? C6 C7 Fe2 C14 -144.5(7) . . . . ? C8 C7 Fe2 C14 96.6(5) . . . . ? C8 C7 Fe2 C6 -118.8(9) . . . . ? C6 C7 Fe2 C10 38.6(6) . . . . ? C8 C7 Fe2 C10 -80.3(5) . . . . ? C6 C7 Fe2 C9 82.4(7) . . . . ? C8 C7 Fe2 C9 -36.5(5) . . . . ? C6 C7 Fe2 C8 118.8(9) . . . . ? C6 C7 Fe2 Fe1 -176.6(5) . . . . ? C8 C7 Fe2 Fe1 64.6(6) . . . . ? C6 C10 Fe2 C12 74.1(6) . . . . ? C9 C10 Fe2 C12 -169.2(6) . . . . ? C6 C10 Fe2 C11 167.8(5) . . . . ? C9 C10 Fe2 C11 -75.6(6) . . . . ? C6 C10 Fe2 C14 -44.2(10) . . . . ? C9 C10 Fe2 C14 72.5(10) . . . . ? C9 C10 Fe2 C6 116.7(8) . . . . ? C6 C10 Fe2 C7 -37.3(5) . . . . ? C9 C10 Fe2 C7 79.4(6) . . . . ? C6 C10 Fe2 C9 -116.7(8) . . . . ? C6 C10 Fe2 C8 -80.2(6) . . . . ? C9 C10 Fe2 C8 36.4(5) . . . . ? C6 C10 Fe2 Fe1 -162.8(5) . . . . ? C9 C10 Fe2 Fe1 -46.2(8) . . . . ? C8 C9 Fe2 C12 135.0(6) . . . . ? C10 C9 Fe2 C12 16.7(9) . . . . ? C8 C9 Fe2 C11 -135.7(6) . . . . ? C10 C9 Fe2 C11 106.0(6) . . . . ? C8 C9 Fe2 C14 -29.3(7) . . . . ? C10 C9 Fe2 C14 -147.6(6) . . . . ? C8 C9 Fe2 C6 79.7(6) . . . . ? C10 C9 Fe2 C6 -38.6(5) . . . . ? C8 C9 Fe2 C7 37.6(5) . . . . ? C10 C9 Fe2 C7 -80.7(6) . . . . ? C8 C9 Fe2 C10 118.3(8) . . . . ? C10 C9 Fe2 C8 -118.3(8) . . . . ? C8 C9 Fe2 Fe1 -87.0(5) . . . . ? C10 C9 Fe2 Fe1 154.7(5) . . . . ? C9 C8 Fe2 C12 -104.0(9) . . . . ? C7 C8 Fe2 C12 14.5(10) . . . . ? C9 C8 Fe2 C11 49.2(6) . . . . ? C7 C8 Fe2 C11 167.8(6) . . . . ? C9 C8 Fe2 C14 157.1(6) . . . . ? C7 C8 Fe2 C14 -84.3(6) . . . . ? C9 C8 Fe2 C6 -81.9(6) . . . . ? C7 C8 Fe2 C6 36.7(6) . . . . ? C9 C8 Fe2 C7 -118.5(8) . . . . ? C9 C8 Fe2 C10 -38.1(6) . . . . ? C7 C8 Fe2 C10 80.4(6) . . . . ? C7 C8 Fe2 C9 118.5(8) . . . . ? C9 C8 Fe2 Fe1 107.7(5) . . . . ? C7 C8 Fe2 Fe1 -133.7(5) . . . . ? C13 Fe1 Fe2 C12 20.2(4) . . . . ? C14 Fe1 Fe2 C12 -86.0(4) . . . . ? C1 Fe1 Fe2 C12 -157.9(4) . . . . ? C15 Fe1 Fe2 C12 -57.1(4) . . . . ? C5 Fe1 Fe2 C12 -135.2(6) . . . . ? C4 Fe1 Fe2 C12 150.9(13) . . . . ? C3 Fe1 Fe2 C12 130.2(5) . . . . ? C2 Fe1 Fe2 C12 160.8(5) . . . . ? C11 Fe1 Fe2 C12 88.0(4) . . . . ? C13 Fe1 Fe2 C11 -67.8(4) . . . . ? C14 Fe1 Fe2 C11 -174.0(5) . . . . ? C1 Fe1 Fe2 C11 114.1(5) . . . . ? C15 Fe1 Fe2 C11 -145.1(4) . . . . ? C5 Fe1 Fe2 C11 136.8(6) . . . . ? C4 Fe1 Fe2 C11 63.0(13) . . . . ? C3 Fe1 Fe2 C11 42.2(5) . . . . ? C2 Fe1 Fe2 C11 72.8(5) . . . . ? C13 Fe1 Fe2 C14 106.2(4) . . . . ? C1 Fe1 Fe2 C14 -71.9(4) . . . . ? C15 Fe1 Fe2 C14 28.9(4) . . . . ? C5 Fe1 Fe2 C14 -49.2(6) . . . . ? C4 Fe1 Fe2 C14 -123.0(13) . . . . ? C3 Fe1 Fe2 C14 -143.7(5) . . . . ? C2 Fe1 Fe2 C14 -113.1(5) . . . . ? C11 Fe1 Fe2 C14 174.0(5) . . . . ? C13 Fe1 Fe2 C6 139.6(14) . . . . ? C14 Fe1 Fe2 C6 33.4(14) . . . . ? C1 Fe1 Fe2 C6 -38.5(15) . . . . ? C15 Fe1 Fe2 C6 62.3(14) . . . . ? C5 Fe1 Fe2 C6 -15.8(15) . . . . ? C4 Fe1 Fe2 C6 -89.6(19) . . . . ? C3 Fe1 Fe2 C6 -110.3(15) . . . . ? C2 Fe1 Fe2 C6 -79.7(15) . . . . ? C11 Fe1 Fe2 C6 -152.6(15) . . . . ? C13 Fe1 Fe2 C7 149.8(4) . . . . ? C14 Fe1 Fe2 C7 43.6(5) . . . . ? C1 Fe1 Fe2 C7 -28.3(5) . . . . ? C15 Fe1 Fe2 C7 72.5(4) . . . . ? C5 Fe1 Fe2 C7 -5.6(6) . . . . ? C4 Fe1 Fe2 C7 -79.4(13) . . . . ? C3 Fe1 Fe2 C7 -100.2(5) . . . . ? C2 Fe1 Fe2 C7 -69.6(5) . . . . ? C11 Fe1 Fe2 C7 -142.4(5) . . . . ? C13 Fe1 Fe2 C10 -104.4(5) . . . . ? C14 Fe1 Fe2 C10 149.4(5) . . . . ? C1 Fe1 Fe2 C10 77.5(5) . . . . ? C15 Fe1 Fe2 C10 178.4(5) . . . . ? C5 Fe1 Fe2 C10 100.2(6) . . . . ? C4 Fe1 Fe2 C10 26.4(13) . . . . ? C3 Fe1 Fe2 C10 5.7(6) . . . . ? C2 Fe1 Fe2 C10 36.3(6) . . . . ? C11 Fe1 Fe2 C10 -36.6(5) . . . . ? C13 Fe1 Fe2 C9 -134.5(4) . . . . ? C14 Fe1 Fe2 C9 119.3(4) . . . . ? C1 Fe1 Fe2 C9 47.4(4) . . . . ? C15 Fe1 Fe2 C9 148.3(3) . . . . ? C5 Fe1 Fe2 C9 70.1(6) . . . . ? C4 Fe1 Fe2 C9 -3.7(13) . . . . ? C3 Fe1 Fe2 C9 -24.4(5) . . . . ? C2 Fe1 Fe2 C9 6.2(4) . . . . ? C11 Fe1 Fe2 C9 -66.7(4) . . . . ? C13 Fe1 Fe2 C8 -174.0(4) . . . . ? C14 Fe1 Fe2 C8 79.8(4) . . . . ? C1 Fe1 Fe2 C8 7.9(4) . . . . ? C15 Fe1 Fe2 C8 108.7(3) . . . . ? C5 Fe1 Fe2 C8 30.6(6) . . . . ? C4 Fe1 Fe2 C8 -43.3(13) . . . . ? C3 Fe1 Fe2 C8 -64.0(5) . . . . ? C2 Fe1 Fe2 C8 -33.4(4) . . . . ? C11 Fe1 Fe2 C8 -106.2(4) . . . . ? F1 C19 S1 O2 178.7(9) . . . . ? F3 C19 S1 O2 58.6(9) . . . . ? F2 C19 S1 O2 -59.7(10) . . . . ? F1 C19 S1 O1 52.9(9) . . . . ? F3 C19 S1 O1 -67.2(9) . . . . ? F2 C19 S1 O1 174.5(8) . . . . ? F1 C19 S1 O3 -62.0(9) . . . . ? F3 C19 S1 O3 177.9(7) . . . . ? F2 C19 S1 O3 59.6(9) . . . . ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 25.99 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 0.604 _refine_diff_density_min -0.409 _refine_diff_density_rms 0.096 # Attachment '- Ru allenyl methyl cation 2a+ .CIF' data_[2a][BPh4]*CH2Cl2 _database_code_depnum_ccdc_archive 'CCDC 781678' #TrackingRef '- Ru allenyl methyl cation 2a+ .CIF' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C43 H39 B Cl2 O3 Ru2' _chemical_formula_weight 887.59 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' Cl Cl 0.1484 0.1585 '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 P2(1)2(1)2(1) 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' _cell_length_a 9.9707(18) _cell_length_b 14.798(3) _cell_length_c 27.089(5) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 3996.9(12) _cell_formula_units_Z 4 _cell_measurement_temperature 294(2) _cell_measurement_reflns_used 8476 _cell_measurement_theta_min 2.1765 _cell_measurement_theta_max 22.9965 _exptl_crystal_description prism _exptl_crystal_colour pale-yellow _exptl_crystal_size_max 0.19 _exptl_crystal_size_mid 0.16 _exptl_crystal_size_min 0.12 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.475 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1792 _exptl_absorpt_coefficient_mu 0.927 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.8436 _exptl_absorpt_correction_T_max 0.8969 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 294(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 28799 _diffrn_reflns_av_R_equivalents 0.1210 _diffrn_reflns_av_sigmaI/netI 0.1102 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -32 _diffrn_reflns_limit_l_max 32 _diffrn_reflns_theta_min 1.50 _diffrn_reflns_theta_max 25.03 _reflns_number_total 7059 _reflns_number_gt 3465 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0586P)^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 constr _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 0.03(7) _refine_ls_number_reflns 7059 _refine_ls_number_parameters 555 _refine_ls_number_restraints 544 _refine_ls_R_factor_all 0.1503 _refine_ls_R_factor_gt 0.0586 _refine_ls_wR_factor_ref 0.1474 _refine_ls_wR_factor_gt 0.1135 _refine_ls_goodness_of_fit_ref 1.035 _refine_ls_restrained_S_all 1.014 _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 Ru1 Ru 0.83867(8) 0.34535(6) 0.89562(3) 0.0717(3) Uani 1 1 d . . . Ru2 Ru 0.93804(8) 0.46532(6) 0.96562(4) 0.0739(3) Uani 1 1 d . . . C1 C 0.634(2) 0.341(2) 0.8659(9) 0.107(4) Uani 0.63(2) 1 d PDU A 1 H1 H 0.5650 0.3183 0.8853 0.128 Uiso 0.63(2) 1 calc PR A 1 C2 C 0.720(3) 0.2919(14) 0.8346(11) 0.111(4) Uani 0.63(2) 1 d PDU A 1 H2 H 0.7100 0.2311 0.8268 0.133 Uiso 0.63(2) 1 calc PR A 1 C3 C 0.820(3) 0.3467(19) 0.8172(11) 0.112(4) Uani 0.63(2) 1 d PDU A 1 H3 H 0.8955 0.3284 0.7995 0.134 Uiso 0.63(2) 1 calc PR A 1 C4 C 0.789(2) 0.4342(16) 0.8308(10) 0.108(4) Uani 0.63(2) 1 d PDU A 1 H4 H 0.8368 0.4852 0.8210 0.130 Uiso 0.63(2) 1 calc PR A 1 C5 C 0.677(2) 0.4357(17) 0.8612(9) 0.105(4) Uani 0.63(2) 1 d PDU A 1 H5 H 0.6373 0.4861 0.8756 0.126 Uiso 0.63(2) 1 calc PR A 1 C1' C 0.637(4) 0.387(3) 0.8652(15) 0.106(4) Uani 0.37(2) 1 d PDU A 2 H1' H 0.5684 0.4107 0.8847 0.127 Uiso 0.37(2) 1 calc PR A 2 C2' C 0.663(4) 0.296(3) 0.8547(17) 0.107(4) Uani 0.37(2) 1 d PDU A 2 H2' H 0.6121 0.2480 0.8665 0.128 Uiso 0.37(2) 1 calc PR A 2 C3' C 0.774(4) 0.288(2) 0.8244(16) 0.110(4) Uani 0.37(2) 1 d PDU A 2 H3' H 0.8135 0.2345 0.8137 0.132 Uiso 0.37(2) 1 calc PR A 2 C4' C 0.815(4) 0.375(3) 0.8131(18) 0.111(4) Uani 0.37(2) 1 d PDU A 2 H4' H 0.8834 0.3887 0.7910 0.133 Uiso 0.37(2) 1 calc PR A 2 C5' C 0.742(5) 0.4387(18) 0.8389(19) 0.108(4) Uani 0.37(2) 1 d PDU A 2 H5' H 0.7556 0.5008 0.8395 0.129 Uiso 0.37(2) 1 calc PR A 2 C6 C 0.907(4) 0.6045(17) 0.9357(8) 0.115(4) Uani 0.66(2) 1 d PDU A 1 H6 H 0.8869 0.6127 0.9025 0.138 Uiso 0.66(2) 1 calc PR A 1 C7 C 0.816(2) 0.5948(19) 0.9747(16) 0.113(4) Uani 0.66(2) 1 d PDU A 1 H7 H 0.7233 0.6007 0.9719 0.136 Uiso 0.66(2) 1 calc PR A 1 C8 C 0.883(4) 0.5751(17) 1.0185(10) 0.112(4) Uani 0.66(2) 1 d PDU A 1 H8 H 0.8443 0.5634 1.0490 0.135 Uiso 0.66(2) 1 calc PR A 1 C9 C 1.020(3) 0.5762(16) 1.0081(11) 0.112(4) Uani 0.66(2) 1 d PDU A 1 H9 H 1.0874 0.5635 1.0308 0.134 Uiso 0.66(2) 1 calc PR A 1 C10 C 1.043(2) 0.599(2) 0.9588(13) 0.112(4) Uani 0.66(2) 1 d PDU A 1 H10 H 1.1248 0.6087 0.9435 0.134 Uiso 0.66(2) 1 calc PR A 1 C6' C 0.829(5) 0.597(4) 0.948(3) 0.114(4) Uani 0.34(2) 1 d PDU A 2 H6' H 0.7561 0.6034 0.9271 0.136 Uiso 0.34(2) 1 calc PR A 2 C7' C 0.827(5) 0.582(4) 0.999(3) 0.113(4) Uani 0.34(2) 1 d PDU A 2 H7' H 0.7491 0.5733 1.0174 0.135 Uiso 0.34(2) 1 calc PR A 2 C8' C 0.956(8) 0.582(3) 1.0180(15) 0.112(4) Uani 0.34(2) 1 d PDU A 2 H8' H 0.9790 0.5728 1.0508 0.134 Uiso 0.34(2) 1 calc PR A 2 C9' C 1.044(3) 0.597(5) 0.979(3) 0.111(4) Uani 0.34(2) 1 d PDU A 2 H9' H 1.1364 0.6027 0.9820 0.133 Uiso 0.34(2) 1 calc PR A 2 C10' C 0.974(7) 0.602(3) 0.9344(15) 0.114(4) Uani 0.34(2) 1 d PDU A 2 H10' H 1.0096 0.6068 0.9028 0.137 Uiso 0.34(2) 1 calc PR A 2 C11 C 0.7721(12) 0.3962(7) 0.9673(5) 0.085(4) Uani 1 1 d . A . C13 C 0.8551(11) 0.2419(8) 0.9321(5) 0.085(4) Uani 1 1 d . A . C12 C 1.0195(11) 0.3771(8) 1.0033(4) 0.073(3) Uani 1 1 d . A . O11 O 0.6702(9) 0.3818(5) 0.9896(3) 0.101(3) Uani 1 1 d . . . O13 O 0.8647(8) 0.1747(5) 0.9555(3) 0.102(3) Uani 1 1 d . . . O12 O 1.0707(8) 0.3228(6) 1.0277(3) 0.105(3) Uani 1 1 d . . . C14 C 1.0256(9) 0.4142(7) 0.9047(4) 0.071(3) Uani 1 1 d U A . H14 H 1.0511 0.4572 0.8788 0.086 Uiso 1 1 calc R . . C15 C 1.0569(9) 0.3239(7) 0.8965(4) 0.063(2) Uani 1 1 d U A . C16 C 1.1391(11) 0.2545(7) 0.8892(4) 0.074(3) Uani 1 1 d U . . C17 C 1.1014(11) 0.1584(8) 0.8743(4) 0.100(4) Uani 1 1 d U A . H17A H 1.0088 0.1566 0.8648 0.151 Uiso 1 1 calc R . . H17B H 1.1155 0.1185 0.9018 0.151 Uiso 1 1 calc R . . H17C H 1.1563 0.1396 0.8471 0.151 Uiso 1 1 calc R . . C18 C 1.2864(9) 0.2681(7) 0.8979(4) 0.087(3) Uani 1 1 d U A . H18A H 1.3158 0.2291 0.9240 0.130 Uiso 1 1 calc R . . H18B H 1.3027 0.3299 0.9069 0.130 Uiso 1 1 calc R . . H18C H 1.3349 0.2541 0.8682 0.130 Uiso 1 1 calc R . . B1 B 0.3844(10) 0.6595(8) 0.8447(4) 0.056(3) Uani 1 1 d . . . C21 C 0.5381(10) 0.6692(7) 0.8212(4) 0.072(3) Uani 1 1 d U . . C22 C 0.5683(12) 0.6468(7) 0.7730(4) 0.088(3) Uani 1 1 d U . . H22 H 0.5012 0.6223 0.7532 0.106 Uiso 1 1 calc R . . C23 C 0.6955(12) 0.6594(8) 0.7529(5) 0.102(3) Uani 1 1 d U . . H23 H 0.7121 0.6399 0.7208 0.123 Uiso 1 1 calc R . . C24 C 0.7959(13) 0.6992(8) 0.7788(6) 0.103(3) Uani 1 1 d U . . H24 H 0.8788 0.7108 0.7645 0.123 Uiso 1 1 calc R . . C25 C 0.7703(12) 0.7214(8) 0.8265(5) 0.099(3) Uani 1 1 d U . . H25 H 0.8376 0.7466 0.8459 0.118 Uiso 1 1 calc R . . C26 C 0.6446(12) 0.7066(7) 0.8463(5) 0.088(3) Uani 1 1 d U . . H26 H 0.6309 0.7231 0.8790 0.106 Uiso 1 1 calc R . . C27 C 0.3956(9) 0.6259(6) 0.9030(4) 0.059(2) Uani 1 1 d U . . C28 C 0.3770(9) 0.5391(7) 0.9192(4) 0.065(2) Uani 1 1 d U . . H28 H 0.3513 0.4956 0.8963 0.078 Uiso 1 1 calc R . . C29 C 0.3943(10) 0.5126(7) 0.9675(4) 0.079(3) Uani 1 1 d U . . H29 H 0.3825 0.4523 0.9762 0.095 Uiso 1 1 calc R . . C30 C 0.4293(13) 0.5756(8) 1.0033(4) 0.092(3) Uani 1 1 d U . . H30 H 0.4413 0.5579 1.0359 0.111 Uiso 1 1 calc R . . C31 C 0.4458(13) 0.6626(8) 0.9900(4) 0.098(3) Uani 1 1 d U . . H31 H 0.4676 0.7061 1.0135 0.118 Uiso 1 1 calc R . . C32 C 0.4298(12) 0.6866(7) 0.9409(4) 0.079(3) Uani 1 1 d U . . H32 H 0.4426 0.7469 0.9324 0.095 Uiso 1 1 calc R . . C33 C 0.3102(11) 0.7581(6) 0.8406(4) 0.066(2) Uani 1 1 d U . . C34 C 0.1996(11) 0.7815(7) 0.8697(4) 0.083(3) Uani 1 1 d U . . H34 H 0.1735 0.7412 0.8942 0.099 Uiso 1 1 calc R . . C35 C 0.1263(12) 0.8603(8) 0.8647(5) 0.094(3) Uani 1 1 d U . . H35 H 0.0515 0.8709 0.8843 0.113 Uiso 1 1 calc R . . C36 C 0.1664(14) 0.9227(8) 0.8299(5) 0.094(3) Uani 1 1 d U . . H36 H 0.1197 0.9767 0.8265 0.113 Uiso 1 1 calc R . . C37 C 0.2728(13) 0.9054(7) 0.8012(5) 0.088(3) Uani 1 1 d U . . H37 H 0.2992 0.9479 0.7778 0.105 Uiso 1 1 calc R . . C38 C 0.3455(12) 0.8240(6) 0.8057(4) 0.075(3) Uani 1 1 d U . . H38 H 0.4184 0.8137 0.7850 0.090 Uiso 1 1 calc R . . C39 C 0.2991(10) 0.5842(7) 0.8123(4) 0.063(2) Uani 1 1 d U . . C40 C 0.3443(12) 0.4965(6) 0.8020(3) 0.066(2) Uani 1 1 d U . . H40 H 0.4303 0.4819 0.8127 0.079 Uiso 1 1 calc R . . C41 C 0.2740(11) 0.4298(7) 0.7777(4) 0.071(3) Uani 1 1 d U . . H41 H 0.3111 0.3727 0.7734 0.086 Uiso 1 1 calc R . . C42 C 0.1485(12) 0.4491(7) 0.7599(4) 0.077(3) Uani 1 1 d U . . H42 H 0.1006 0.4063 0.7420 0.093 Uiso 1 1 calc R . . C43 C 0.0946(10) 0.5331(8) 0.7691(4) 0.079(3) Uani 1 1 d U . . H43 H 0.0084 0.5465 0.7583 0.095 Uiso 1 1 calc R . . C44 C 0.1684(11) 0.5985(7) 0.7945(4) 0.070(2) Uani 1 1 d U . . H44 H 0.1289 0.6545 0.8000 0.084 Uiso 1 1 calc R . . C51 C 0.6239(14) -0.0153(11) 0.8422(5) 0.150(6) Uani 1 1 d . . . H51A H 0.5833 -0.0749 0.8416 0.180 Uiso 1 1 calc R . . H51B H 0.6504 -0.0002 0.8087 0.180 Uiso 1 1 calc R . . Cl1 Cl 0.5057(5) 0.0633(4) 0.86290(17) 0.169(2) Uani 1 1 d . . . Cl2 Cl 0.7590(5) -0.0178(5) 0.8779(2) 0.228(3) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ru1 0.0481(5) 0.0835(6) 0.0837(6) 0.0260(6) -0.0050(5) -0.0055(5) Ru2 0.0531(5) 0.0607(5) 0.1078(8) 0.0095(6) 0.0054(6) 0.0093(5) C1 0.057(7) 0.135(9) 0.129(8) 0.034(9) -0.029(6) 0.009(8) C2 0.065(7) 0.136(9) 0.132(8) 0.028(8) -0.024(7) 0.008(7) C3 0.068(7) 0.137(9) 0.131(7) 0.034(8) -0.019(6) 0.010(8) C4 0.064(7) 0.134(9) 0.127(8) 0.035(8) -0.021(7) 0.017(8) C5 0.058(7) 0.129(9) 0.127(8) 0.041(8) -0.025(6) 0.015(8) C1' 0.056(7) 0.133(10) 0.128(8) 0.034(9) -0.029(7) 0.016(8) C2' 0.057(8) 0.135(9) 0.128(8) 0.031(9) -0.024(7) 0.010(8) C3' 0.063(8) 0.136(9) 0.131(8) 0.028(9) -0.017(7) 0.008(8) C4' 0.066(7) 0.136(9) 0.129(8) 0.033(8) -0.022(6) 0.012(8) C5' 0.061(7) 0.134(9) 0.128(8) 0.036(8) -0.024(7) 0.016(8) C6 0.097(9) 0.078(6) 0.169(11) -0.015(7) 0.006(8) 0.006(7) C7 0.096(8) 0.076(6) 0.168(11) -0.012(8) 0.007(8) 0.009(6) C8 0.097(9) 0.076(6) 0.165(11) -0.010(7) 0.006(8) 0.008(7) C9 0.098(9) 0.072(6) 0.165(11) -0.011(7) 0.002(9) 0.010(7) C10 0.096(8) 0.072(6) 0.167(11) -0.011(8) 0.006(9) 0.007(7) C6' 0.097(9) 0.077(6) 0.168(11) -0.014(8) 0.006(9) 0.008(7) C7' 0.096(9) 0.076(6) 0.166(12) -0.012(8) 0.007(9) 0.009(7) C8' 0.097(9) 0.074(6) 0.165(11) -0.011(8) 0.005(9) 0.009(8) C9' 0.096(9) 0.071(6) 0.165(11) -0.013(8) 0.006(9) 0.008(7) C10' 0.097(9) 0.077(6) 0.168(11) -0.015(8) 0.006(9) 0.008(8) C11 0.065(7) 0.072(7) 0.118(10) 0.043(8) -0.010(8) 0.023(6) C13 0.049(7) 0.080(8) 0.126(11) -0.005(8) 0.004(7) -0.004(7) C12 0.060(7) 0.085(9) 0.074(8) -0.013(7) 0.007(6) 0.004(6) O11 0.074(6) 0.095(6) 0.135(7) 0.013(5) 0.029(6) 0.010(5) O13 0.077(5) 0.090(6) 0.137(7) 0.025(6) 0.009(5) -0.003(5) O12 0.105(6) 0.114(7) 0.097(6) 0.019(6) -0.023(6) 0.023(6) C14 0.054(6) 0.071(6) 0.089(6) 0.024(6) -0.011(5) -0.001(5) C15 0.043(5) 0.071(5) 0.075(5) 0.018(5) 0.013(5) -0.003(4) C16 0.060(6) 0.077(6) 0.085(6) 0.004(6) 0.021(5) -0.010(5) C17 0.095(8) 0.094(8) 0.112(9) -0.023(8) 0.024(6) -0.015(7) C18 0.068(7) 0.068(7) 0.125(9) -0.017(7) 0.015(7) 0.007(5) B1 0.055(7) 0.045(6) 0.070(8) 0.011(6) -0.006(5) 0.000(6) C21 0.066(6) 0.065(5) 0.085(6) 0.005(5) 0.013(5) -0.006(5) C22 0.079(6) 0.083(6) 0.103(7) 0.000(6) 0.031(6) -0.009(6) C23 0.092(7) 0.089(6) 0.125(7) 0.001(6) 0.043(6) -0.004(6) C24 0.077(7) 0.086(6) 0.145(8) 0.017(7) 0.024(7) 0.004(5) C25 0.068(6) 0.093(6) 0.134(8) 0.024(7) 0.000(6) -0.010(5) C26 0.071(6) 0.084(6) 0.108(7) 0.012(6) 0.000(6) -0.008(5) C27 0.068(5) 0.054(5) 0.055(5) 0.001(4) -0.005(4) 0.006(4) C28 0.070(5) 0.065(5) 0.059(5) 0.003(5) -0.004(4) 0.002(5) C29 0.082(6) 0.079(6) 0.076(6) 0.007(5) 0.001(5) 0.002(5) C30 0.106(6) 0.093(6) 0.077(6) 0.009(6) 0.001(6) 0.010(6) C31 0.125(6) 0.091(6) 0.078(6) -0.003(6) 0.001(6) 0.003(6) C32 0.102(6) 0.070(6) 0.066(6) -0.007(5) -0.004(6) -0.006(5) C33 0.071(6) 0.042(5) 0.084(6) -0.004(5) -0.011(5) 0.005(4) C34 0.080(6) 0.056(5) 0.112(6) -0.006(5) 0.007(5) 0.011(5) C35 0.091(6) 0.069(6) 0.122(7) -0.010(6) -0.003(6) 0.029(5) C36 0.106(7) 0.061(5) 0.116(7) -0.008(5) -0.029(6) 0.025(6) C37 0.107(7) 0.055(5) 0.101(7) 0.005(5) -0.029(6) 0.007(5) C38 0.088(6) 0.055(5) 0.083(6) 0.010(5) -0.021(5) 0.000(5) C39 0.066(6) 0.059(5) 0.063(5) 0.000(5) 0.000(5) -0.009(5) C40 0.070(5) 0.056(5) 0.072(5) -0.004(5) -0.005(5) 0.001(5) C41 0.083(6) 0.055(5) 0.077(6) -0.005(5) 0.004(5) -0.007(5) C42 0.079(6) 0.067(5) 0.086(6) -0.008(5) -0.010(5) -0.021(5) C43 0.066(6) 0.080(6) 0.091(6) -0.005(6) -0.011(5) -0.007(5) C44 0.064(5) 0.064(5) 0.083(6) -0.001(5) -0.008(5) 0.003(5) C51 0.126(13) 0.202(17) 0.122(12) -0.068(12) -0.034(10) 0.030(12) Cl1 0.165(4) 0.196(5) 0.144(4) -0.040(4) -0.018(3) 0.047(4) Cl2 0.148(4) 0.336(8) 0.200(6) -0.080(6) -0.075(4) 0.066(5) _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 C13 1.829(13) . ? Ru1 C3 2.13(3) . ? Ru1 C14 2.138(9) . ? Ru1 C2 2.18(3) . ? Ru1 C11 2.187(14) . ? Ru1 C1 2.19(2) . ? Ru1 C2' 2.20(4) . ? Ru1 C15 2.199(10) . ? Ru1 C3' 2.20(4) . ? Ru1 C4 2.25(3) . ? Ru1 C1' 2.26(4) . ? Ru1 C5' 2.28(4) . ? Ru2 C12 1.845(13) . ? Ru2 C11 1.946(12) . ? Ru2 C14 2.015(11) . ? Ru2 C9 2.16(2) . ? Ru2 C10' 2.22(5) . ? Ru2 C8 2.23(3) . ? Ru2 C6 2.24(2) . ? Ru2 C8' 2.24(5) . ? Ru2 C9' 2.24(6) . ? Ru2 C7' 2.24(5) . ? Ru2 C10 2.24(3) . ? Ru2 C6' 2.28(5) . ? C1 C2 1.405(17) . ? C1 C5 1.47(2) . ? C1 H1 0.9300 . ? C2 C3 1.373(16) . ? C2 H2 0.9300 . ? C3 C4 1.382(17) . ? C3 H3 0.9300 . ? C4 C5 1.388(17) . ? C4 H4 0.9300 . ? C5 H5 0.9300 . ? C1' C2' 1.404(18) . ? C1' C5' 1.47(2) . ? C1' H1' 0.9300 . ? C2' C3' 1.387(18) . ? C2' H2' 0.9300 . ? C3' C4' 1.384(18) . ? C3' H3' 0.9300 . ? C4' C5' 1.382(19) . ? C4' H4' 0.9300 . ? C5' H5' 0.9300 . ? C6 C7 1.400(17) . ? C6 C10 1.49(2) . ? C6 H6 0.9300 . ? C7 C8 1.394(16) . ? C7 H7 0.9300 . ? C8 C9 1.394(17) . ? C8 H8 0.9300 . ? C9 C10 1.394(17) . ? C9 H9 0.9300 . ? C10 H10 0.9300 . ? C6' C7' 1.397(18) . ? C6' C10' 1.49(2) . ? C6' H6' 0.9300 . ? C7' C8' 1.386(18) . ? C7' H7' 0.9300 . ? C8' C9' 1.396(18) . ? C8' H8' 0.9300 . ? C9' C10' 1.396(18) . ? C9' H9' 0.9300 . ? C10' H10' 0.9300 . ? C11 O11 1.200(12) . ? C13 O13 1.184(12) . ? C12 O12 1.159(12) . ? C14 C15 1.390(13) . ? C14 H14 0.9800 . ? C15 C16 1.328(13) . ? C16 C18 1.501(13) . ? C16 C17 1.526(14) . ? C17 H17A 0.9600 . ? C17 H17B 0.9600 . ? C17 H17C 0.9600 . ? C18 H18A 0.9600 . ? C18 H18B 0.9600 . ? C18 H18C 0.9600 . ? B1 C33 1.640(14) . ? B1 C39 1.655(14) . ? B1 C27 1.659(14) . ? B1 C21 1.667(14) . ? C21 C26 1.376(14) . ? C21 C22 1.381(13) . ? C22 C23 1.393(14) . ? C22 H22 0.9300 . ? C23 C24 1.357(16) . ? C23 H23 0.9300 . ? C24 C25 1.357(16) . ? C24 H24 0.9300 . ? C25 C26 1.381(16) . ? C25 H25 0.9300 . ? C26 H26 0.9300 . ? C27 C28 1.371(12) . ? C27 C32 1.405(12) . ? C28 C29 1.377(13) . ? C28 H28 0.9300 . ? C29 C30 1.389(14) . ? C29 H29 0.9300 . ? C30 C31 1.348(15) . ? C30 H30 0.9300 . ? C31 C32 1.387(13) . ? C31 H31 0.9300 . ? C32 H32 0.9300 . ? C33 C34 1.399(13) . ? C33 C38 1.403(12) . ? C34 C35 1.382(14) . ? C34 H34 0.9300 . ? C35 C36 1.377(16) . ? C35 H35 0.9300 . ? C36 C37 1.341(16) . ? C36 H36 0.9300 . ? C37 C38 1.411(13) . ? C37 H37 0.9300 . ? C38 H38 0.9300 . ? C39 C40 1.402(12) . ? C39 C44 1.405(14) . ? C40 C41 1.379(12) . ? C40 H40 0.9300 . ? C41 C42 1.371(14) . ? C41 H41 0.9300 . ? C42 C43 1.377(14) . ? C42 H42 0.9300 . ? C43 C44 1.397(13) . ? C43 H43 0.9300 . ? C44 H44 0.9300 . ? C51 Cl2 1.659(13) . ? C51 Cl1 1.749(14) . ? C51 H51A 0.9700 . ? C51 H51B 0.9700 . ? 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 C13 Ru1 C3 123.6(8) . . ? C13 Ru1 C14 105.0(5) . . ? C3 Ru1 C14 100.6(8) . . ? C13 Ru1 C2 98.9(7) . . ? C3 Ru1 C2 37.1(5) . . ? C14 Ru1 C2 137.1(9) . . ? C13 Ru1 C11 80.5(4) . . ? C3 Ru1 C11 148.8(7) . . ? C14 Ru1 C11 89.9(4) . . ? C2 Ru1 C11 129.3(9) . . ? C13 Ru1 C1 104.9(8) . . ? C3 Ru1 C1 63.6(8) . . ? C14 Ru1 C1 150.1(8) . . ? C2 Ru1 C1 37.5(5) . . ? C11 Ru1 C1 93.1(8) . . ? C13 Ru1 C2' 93.8(10) . . ? C3 Ru1 C2' 55.5(11) . . ? C14 Ru1 C2' 155.7(10) . . ? C2 Ru1 C2' 20.8(10) . . ? C11 Ru1 C2' 108.6(13) . . ? C1 Ru1 C2' 20.5(10) . . ? C13 Ru1 C15 77.5(4) . . ? C3 Ru1 C15 95.6(7) . . ? C14 Ru1 C15 37.3(3) . . ? C2 Ru1 C15 119.6(8) . . ? C11 Ru1 C15 109.9(4) . . ? C1 Ru1 C15 156.9(8) . . ? C2' Ru1 C15 138.4(14) . . ? C13 Ru1 C3' 100.2(10) . . ? C3 Ru1 C3' 26.7(11) . . ? C14 Ru1 C3' 122.6(12) . . ? C2 Ru1 C3' 16.0(9) . . ? C11 Ru1 C3' 145.2(12) . . ? C1 Ru1 C3' 52.8(10) . . ? C2' Ru1 C3' 36.7(7) . . ? C15 Ru1 C3' 104.1(11) . . ? C13 Ru1 C4 158.6(8) . . ? C3 Ru1 C4 36.7(5) . . ? C14 Ru1 C4 90.1(7) . . ? C2 Ru1 C4 60.1(8) . . ? C11 Ru1 C4 115.2(8) . . ? C1 Ru1 C4 61.7(7) . . ? C2' Ru1 C4 68.0(11) . . ? C15 Ru1 C4 108.1(7) . . ? C3' Ru1 C4 58.5(11) . . ? C13 Ru1 C1' 120.5(14) . . ? C3 Ru1 C1' 63.8(12) . . ? C14 Ru1 C1' 133.3(14) . . ? C2 Ru1 C1' 48.8(10) . . ? C11 Ru1 C1' 87.6(9) . . ? C1 Ru1 C1' 17.7(10) . . ? C2' Ru1 C1' 36.7(7) . . ? C15 Ru1 C1' 157.5(10) . . ? C3' Ru1 C1' 61.8(10) . . ? C4 Ru1 C1' 50.1(10) . . ? C13 Ru1 C5' 155.3(10) . . ? C3 Ru1 C5' 44.5(12) . . ? C14 Ru1 C5' 99.1(11) . . ? C2 Ru1 C5' 58.6(11) . . ? C11 Ru1 C5' 105.2(12) . . ? C1 Ru1 C5' 51.5(11) . . ? C2' Ru1 C5' 61.5(10) . . ? C15 Ru1 C5' 120.9(13) . . ? C3' Ru1 C5' 61.3(11) . . ? C4 Ru1 C5' 13.3(11) . . ? C1' Ru1 C5' 37.9(8) . . ? C12 Ru2 C11 89.4(4) . . ? C12 Ru2 C14 89.8(4) . . ? C11 Ru2 C14 101.0(5) . . ? C12 Ru2 C9 94.3(6) . . ? C11 Ru2 C9 135.0(11) . . ? C14 Ru2 C9 123.8(11) . . ? C12 Ru2 C10' 142(2) . . ? C11 Ru2 C10' 129(2) . . ? C14 Ru2 C10' 87.7(10) . . ? C9 Ru2 C10' 56.8(13) . . ? C12 Ru2 C8 105.5(9) . . ? C11 Ru2 C8 99.2(10) . . ? C14 Ru2 C8 154.7(7) . . ? C9 Ru2 C8 36.9(5) . . ? C10' Ru2 C8 67.8(12) . . ? C12 Ru2 C6 156.0(9) . . ? C11 Ru2 C6 112.0(10) . . ? C14 Ru2 C6 96.3(8) . . ? C9 Ru2 C6 63.0(7) . . ? C10' Ru2 C6 17.3(11) . . ? C8 Ru2 C6 61.8(7) . . ? C12 Ru2 C8' 99.1(12) . . ? C11 Ru2 C8' 117(2) . . ? C14 Ru2 C8' 141(2) . . ? C9 Ru2 C8' 18.3(14) . . ? C10' Ru2 C8' 61.9(11) . . ? C8 Ru2 C8' 18.7(14) . . ? C6 Ru2 C8' 62.1(12) . . ? C12 Ru2 C9' 108.5(17) . . ? C11 Ru2 C9' 148.5(12) . . ? C14 Ru2 C9' 104.6(18) . . ? C9 Ru2 C9' 23.0(15) . . ? C10' Ru2 C9' 36.5(8) . . ? C8 Ru2 C9' 51.8(13) . . ? C6 Ru2 C9' 47.5(14) . . ? C8' Ru2 C9' 36.3(8) . . ? C12 Ru2 C7' 123(2) . . ? C11 Ru2 C7' 88.5(12) . . ? C14 Ru2 C7' 146.4(18) . . ? C9 Ru2 C7' 52.4(13) . . ? C10' Ru2 C7' 62.1(11) . . ? C8 Ru2 C7' 20.1(14) . . ? C6 Ru2 C7' 50.7(12) . . ? C8' Ru2 C7' 36.0(8) . . ? C9' Ru2 C7' 60.1(13) . . ? C12 Ru2 C10 117.7(10) . . ? C11 Ru2 C10 149.4(7) . . ? C14 Ru2 C10 93.6(8) . . ? C9 Ru2 C10 36.8(5) . . ? C10' Ru2 C10 24.7(13) . . ? C8 Ru2 C10 61.6(8) . . ? C6 Ru2 C10 38.9(7) . . ? C8' Ru2 C10 48.5(14) . . ? C9' Ru2 C10 13.9(15) . . ? C7' Ru2 C10 65.4(12) . . ? C12 Ru2 C6' 158.3(18) . . ? C11 Ru2 C6' 92.9(14) . . ? C14 Ru2 C6' 111(2) . . ? C9 Ru2 C6' 69.0(11) . . ? C10' Ru2 C6' 38.6(9) . . ? C8 Ru2 C6' 52.8(13) . . ? C6 Ru2 C6' 21.6(11) . . ? C8' Ru2 C6' 60.7(11) . . ? C9' Ru2 C6' 61.0(13) . . ? C7' Ru2 C6' 35.9(7) . . ? C10 Ru2 C6' 56.6(13) . . ? C2 C1 C5 105.3(13) . . ? C2 C1 Ru1 70.8(12) . . ? C5 C1 Ru1 74.5(10) . . ? C2 C1 H1 127.4 . . ? C5 C1 H1 127.4 . . ? Ru1 C1 H1 119.4 . . ? C3 C2 C1 110.3(18) . . ? C3 C2 Ru1 69.5(15) . . ? C1 C2 Ru1 71.8(13) . . ? C3 C2 H2 124.9 . . ? C1 C2 H2 124.9 . . ? Ru1 C2 H2 125.4 . . ? C2 C3 C4 107(2) . . ? C2 C3 Ru1 73.4(15) . . ? C4 C3 Ru1 76.2(15) . . ? C2 C3 H3 126.4 . . ? C4 C3 H3 126.4 . . ? Ru1 C3 H3 116.3 . . ? C3 C4 C5 110.8(19) . . ? C3 C4 Ru1 67.1(14) . . ? C5 C4 Ru1 74.0(12) . . ? C3 C4 H4 124.6 . . ? C5 C4 H4 124.6 . . ? Ru1 C4 H4 125.8 . . ? C4 C5 C1 105.6(13) . . ? C4 C5 Ru1 70.4(12) . . ? C1 C5 Ru1 67.3(10) . . ? C4 C5 H5 127.2 . . ? C1 C5 H5 127.2 . . ? Ru1 C5 H5 126.6 . . ? C2' C1' C5' 105.5(15) . . ? C2' C1' Ru1 69(2) . . ? C5' C1' Ru1 72(2) . . ? C2' C1' H1' 127.2 . . ? C5' C1' H1' 127.2 . . ? Ru1 C1' H1' 123.4 . . ? C3' C2' C1' 110(2) . . ? C3' C2' Ru1 72(2) . . ? C1' C2' Ru1 74(2) . . ? C3' C2' H2' 124.8 . . ? C1' C2' H2' 124.8 . . ? Ru1 C2' H2' 120.9 . . ? C4' C3' C2' 107(2) . . ? C4' C3' Ru1 75(3) . . ? C2' C3' Ru1 71(2) . . ? C4' C3' H3' 126.7 . . ? C2' C3' H3' 126.7 . . ? Ru1 C3' H3' 118.5 . . ? C5' C4' C3' 112(2) . . ? C5' C4' Ru1 72(2) . . ? C3' C4' Ru1 69(2) . . ? C5' C4' H4' 124.2 . . ? C3' C4' H4' 124.2 . . ? Ru1 C4' H4' 126.6 . . ? C4' C5' C1' 105.5(15) . . ? C4' C5' Ru1 73(2) . . ? C1' C5' Ru1 70(2) . . ? C4' C5' H5' 127.2 . . ? C1' C5' H5' 127.2 . . ? Ru1 C5' H5' 121.6 . . ? C7 C6 C10 105.4(13) . . ? C7 C6 Ru2 73.9(13) . . ? C10 C6 Ru2 70.8(13) . . ? C7 C6 H6 127.3 . . ? C10 C6 H6 127.3 . . ? Ru2 C6 H6 120.0 . . ? C8 C7 C6 110.5(18) . . ? C8 C7 Ru2 70.1(13) . . ? C6 C7 Ru2 70.0(13) . . ? C8 C7 H7 124.7 . . ? C6 C7 H7 124.7 . . ? Ru2 C7 H7 126.8 . . ? C9 C8 C7 107(2) . . ? C9 C8 Ru2 68.9(12) . . ? C7 C8 Ru2 74.0(14) . . ? C9 C8 H8 126.3 . . ? C7 C8 H8 126.3 . . ? Ru2 C8 H8 122.5 . . ? C8 C9 C10 110.7(18) . . ? C8 C9 Ru2 74.2(12) . . ? C10 C9 Ru2 74.6(14) . . ? C8 C9 H9 124.7 . . ? C10 C9 H9 124.7 . . ? Ru2 C9 H9 118.1 . . ? C9 C10 C6 105.6(13) . . ? C9 C10 Ru2 68.5(13) . . ? C6 C10 Ru2 70.2(12) . . ? C9 C10 H10 127.2 . . ? C6 C10 H10 127.2 . . ? Ru2 C10 H10 125.6 . . ? C7' C6' C10' 105.8(15) . . ? C7' C6' Ru2 70(3) . . ? C10' C6' Ru2 68(2) . . ? C7' C6' H6' 127.1 . . ? C10' C6' H6' 127.1 . . ? Ru2 C6' H6' 125.7 . . ? C8' C7' C6' 110(2) . . ? C8' C7' Ru2 72(2) . . ? C6' C7' Ru2 74(3) . . ? C8' C7' H7' 124.8 . . ? C6' C7' H7' 124.8 . . ? Ru2 C7' H7' 121.5 . . ? C7' C8' C9' 108(2) . . ? C7' C8' Ru2 72(2) . . ? C9' C8' Ru2 72(3) . . ? C7' C8' H8' 126.2 . . ? C9' C8' H8' 126.2 . . ? Ru2 C8' H8' 121.3 . . ? C8' C9' C10' 110(2) . . ? C8' C9' Ru2 72(3) . . ? C10' C9' Ru2 71(3) . . ? C8' C9' H9' 124.8 . . ? C10' C9' H9' 124.8 . . ? Ru2 C9' H9' 124.3 . . ? C9' C10' C6' 105.5(15) . . ? C9' C10' Ru2 73(3) . . ? C6' C10' Ru2 73(2) . . ? C9' C10' H10' 127.2 . . ? C6' C10' H10' 127.2 . . ? Ru2 C10' H10' 119.1 . . ? O11 C11 Ru2 145.5(11) . . ? O11 C11 Ru1 130.0(10) . . ? Ru2 C11 Ru1 84.3(5) . . ? O13 C13 Ru1 179.4(12) . . ? O12 C12 Ru2 178.8(10) . . ? C15 C14 Ru2 126.0(8) . . ? C15 C14 Ru1 73.7(6) . . ? Ru2 C14 Ru1 84.0(4) . . ? C15 C14 H14 117.0 . . ? Ru2 C14 H14 117.0 . . ? Ru1 C14 H14 117.0 . . ? C16 C15 C14 154.8(10) . . ? C16 C15 Ru1 136.1(8) . . ? C14 C15 Ru1 68.9(6) . . ? C15 C16 C18 118.5(10) . . ? C15 C16 C17 127.5(10) . . ? C18 C16 C17 114.0(9) . . ? C16 C17 H17A 109.5 . . ? C16 C17 H17B 109.5 . . ? H17A C17 H17B 109.5 . . ? C16 C17 H17C 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? C16 C18 H18A 109.5 . . ? C16 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? C16 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? C33 B1 C39 109.3(8) . . ? C33 B1 C27 111.3(8) . . ? C39 B1 C27 109.8(8) . . ? C33 B1 C21 108.2(8) . . ? C39 B1 C21 109.1(8) . . ? C27 B1 C21 109.2(7) . . ? C26 C21 C22 113.3(10) . . ? C26 C21 B1 123.7(10) . . ? C22 C21 B1 122.8(10) . . ? C21 C22 C23 122.4(12) . . ? C21 C22 H22 118.8 . . ? C23 C22 H22 118.8 . . ? C24 C23 C22 121.8(13) . . ? C24 C23 H23 119.1 . . ? C22 C23 H23 119.1 . . ? C25 C24 C23 117.3(13) . . ? C25 C24 H24 121.3 . . ? C23 C24 H24 121.3 . . ? C24 C25 C26 120.1(14) . . ? C24 C25 H25 120.0 . . ? C26 C25 H25 120.0 . . ? C21 C26 C25 124.9(12) . . ? C21 C26 H26 117.5 . . ? C25 C26 H26 117.5 . . ? C28 C27 C32 113.5(9) . . ? C28 C27 B1 125.2(9) . . ? C32 C27 B1 121.3(8) . . ? C27 C28 C29 123.6(10) . . ? C27 C28 H28 118.2 . . ? C29 C28 H28 118.2 . . ? C28 C29 C30 120.2(10) . . ? C28 C29 H29 119.9 . . ? C30 C29 H29 119.9 . . ? C31 C30 C29 119.1(11) . . ? C31 C30 H30 120.5 . . ? C29 C30 H30 120.5 . . ? C30 C31 C32 119.1(12) . . ? C30 C31 H31 120.4 . . ? C32 C31 H31 120.4 . . ? C31 C32 C27 124.4(11) . . ? C31 C32 H32 117.8 . . ? C27 C32 H32 117.8 . . ? C34 C33 C38 114.0(10) . . ? C34 C33 B1 122.5(9) . . ? C38 C33 B1 123.4(9) . . ? C35 C34 C33 124.7(11) . . ? C35 C34 H34 117.7 . . ? C33 C34 H34 117.7 . . ? C36 C35 C34 118.6(12) . . ? C36 C35 H35 120.7 . . ? C34 C35 H35 120.7 . . ? C37 C36 C35 119.9(11) . . ? C37 C36 H36 120.0 . . ? C35 C36 H36 120.0 . . ? C36 C37 C38 121.2(12) . . ? C36 C37 H37 119.4 . . ? C38 C37 H37 119.4 . . ? C33 C38 C37 121.5(11) . . ? C33 C38 H38 119.3 . . ? C37 C38 H38 119.3 . . ? C40 C39 C44 111.7(10) . . ? C40 C39 B1 124.3(9) . . ? C44 C39 B1 123.8(9) . . ? C41 C40 C39 126.5(11) . . ? C41 C40 H40 116.8 . . ? C39 C40 H40 116.8 . . ? C42 C41 C40 118.8(10) . . ? C42 C41 H41 120.6 . . ? C40 C41 H41 120.6 . . ? C41 C42 C43 118.8(10) . . ? C41 C42 H42 120.6 . . ? C43 C42 H42 120.6 . . ? C42 C43 C44 120.6(10) . . ? C42 C43 H43 119.7 . . ? C44 C43 H43 119.7 . . ? C43 C44 C39 123.6(10) . . ? C43 C44 H44 118.2 . . ? C39 C44 H44 118.2 . . ? Cl2 C51 Cl1 112.0(8) . . ? Cl2 C51 H51A 109.2 . . ? Cl1 C51 H51A 109.2 . . ? Cl2 C51 H51B 109.2 . . ? Cl1 C51 H51B 109.2 . . ? H51A C51 H51B 107.9 . . ? 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 C13 Ru1 C1 C2 -85.2(14) . . . . ? C3 Ru1 C1 C2 35.3(10) . . . . ? C14 Ru1 C1 C2 99(2) . . . . ? C11 Ru1 C1 C2 -166.2(15) . . . . ? C2' Ru1 C1 C2 -26(3) . . . . ? C15 Ru1 C1 C2 8(3) . . . . ? C3' Ru1 C1 C2 6.4(17) . . . . ? C4 Ru1 C1 C2 76.7(12) . . . . ? C1' Ru1 C1 C2 122(4) . . . . ? C5' Ru1 C1 C2 86.8(18) . . . . ? C13 Ru1 C1 C5 162.1(12) . . . . ? C3 Ru1 C1 C5 -77.4(9) . . . . ? C14 Ru1 C1 C5 -14(3) . . . . ? C2 Ru1 C1 C5 -112.7(14) . . . . ? C11 Ru1 C1 C5 81.1(13) . . . . ? C2' Ru1 C1 C5 -139(4) . . . . ? C15 Ru1 C1 C5 -105(3) . . . . ? C3' Ru1 C1 C5 -106.3(16) . . . . ? C4 Ru1 C1 C5 -36.0(8) . . . . ? C1' Ru1 C1 C5 9(4) . . . . ? C5' Ru1 C1 C5 -25.9(16) . . . . ? C5 C1 C2 C3 8(3) . . . . ? Ru1 C1 C2 C3 -59.0(19) . . . . ? C5 C1 C2 Ru1 67.1(13) . . . . ? C13 Ru1 C2 C3 -136.3(16) . . . . ? C14 Ru1 C2 C3 -13(2) . . . . ? C11 Ru1 C2 C3 138.7(16) . . . . ? C1 Ru1 C2 C3 120.8(18) . . . . ? C2' Ru1 C2 C3 147(3) . . . . ? C15 Ru1 C2 C3 -55.6(17) . . . . ? C3' Ru1 C2 C3 -40(4) . . . . ? C4 Ru1 C2 C3 39.3(12) . . . . ? C1' Ru1 C2 C3 101(2) . . . . ? C5' Ru1 C2 C3 54.6(17) . . . . ? C13 Ru1 C2 C1 102.9(14) . . . . ? C3 Ru1 C2 C1 -120.8(18) . . . . ? C14 Ru1 C2 C1 -133.5(17) . . . . ? C11 Ru1 C2 C1 17.9(18) . . . . ? C2' Ru1 C2 C1 26(3) . . . . ? C15 Ru1 C2 C1 -176.5(13) . . . . ? C3' Ru1 C2 C1 -161(5) . . . . ? C4 Ru1 C2 C1 -81.5(11) . . . . ? C1' Ru1 C2 C1 -20.2(14) . . . . ? C5' Ru1 C2 C1 -66.2(16) . . . . ? C1 C2 C3 C4 -9(3) . . . . ? Ru1 C2 C3 C4 -69.3(18) . . . . ? C1 C2 C3 Ru1 60.4(17) . . . . ? C13 Ru1 C3 C2 55.1(18) . . . . ? C14 Ru1 C3 C2 171.2(15) . . . . ? C11 Ru1 C3 C2 -81(2) . . . . ? C1 Ru1 C3 C2 -35.7(12) . . . . ? C2' Ru1 C3 C2 -13.8(14) . . . . ? C15 Ru1 C3 C2 133.9(16) . . . . ? C3' Ru1 C3 C2 23(2) . . . . ? C4 Ru1 C3 C2 -113(2) . . . . ? C1' Ru1 C3 C2 -55.5(16) . . . . ? C5' Ru1 C3 C2 -97(2) . . . . ? C13 Ru1 C3 C4 168.2(13) . . . . ? C14 Ru1 C3 C4 -75.6(15) . . . . ? C2 Ru1 C3 C4 113(2) . . . . ? C11 Ru1 C3 C4 32(3) . . . . ? C1 Ru1 C3 C4 77.4(12) . . . . ? C2' Ru1 C3 C4 99.3(18) . . . . ? C15 Ru1 C3 C4 -113.0(15) . . . . ? C3' Ru1 C3 C4 136(3) . . . . ? C1' Ru1 C3 C4 57.6(15) . . . . ? C5' Ru1 C3 C4 16.6(17) . . . . ? C2 C3 C4 C5 6(3) . . . . ? Ru1 C3 C4 C5 -61.3(16) . . . . ? C2 C3 C4 Ru1 67.4(18) . . . . ? C13 Ru1 C4 C3 -28(3) . . . . ? C14 Ru1 C4 C3 107.8(16) . . . . ? C2 Ru1 C4 C3 -39.8(12) . . . . ? C11 Ru1 C4 C3 -162.2(15) . . . . ? C1 Ru1 C4 C3 -82.9(13) . . . . ? C2' Ru1 C4 C3 -61.3(16) . . . . ? C15 Ru1 C4 C3 74.5(15) . . . . ? C3' Ru1 C4 C3 -21.3(14) . . . . ? C1' Ru1 C4 C3 -99.1(19) . . . . ? C5' Ru1 C4 C3 -119(6) . . . . ? C13 Ru1 C4 C5 94(3) . . . . ? C3 Ru1 C4 C5 121.5(18) . . . . ? C14 Ru1 C4 C5 -130.7(15) . . . . ? C2 Ru1 C4 C5 81.7(11) . . . . ? C11 Ru1 C4 C5 -40.7(15) . . . . ? C1 Ru1 C4 C5 38.6(10) . . . . ? C2' Ru1 C4 C5 60.2(14) . . . . ? C15 Ru1 C4 C5 -164.0(13) . . . . ? C3' Ru1 C4 C5 100.2(15) . . . . ? C1' Ru1 C4 C5 22.4(16) . . . . ? C5' Ru1 C4 C5 2(6) . . . . ? C3 C4 C5 C1 -1(2) . . . . ? Ru1 C4 C5 C1 -58.3(13) . . . . ? C3 C4 C5 Ru1 57.2(17) . . . . ? C2 C1 C5 C4 -4(2) . . . . ? Ru1 C1 C5 C4 60.4(15) . . . . ? C2 C1 C5 Ru1 -64.6(14) . . . . ? C13 Ru1 C5 C4 -145.1(15) . . . . ? C3 Ru1 C5 C4 -35.3(11) . . . . ? C14 Ru1 C5 C4 55.1(15) . . . . ? C2 Ru1 C5 C4 -77.6(12) . . . . ? C11 Ru1 C5 C4 143.7(15) . . . . ? C1 Ru1 C5 C4 -117.3(15) . . . . ? C2' Ru1 C5 C4 -101.0(18) . . . . ? C15 Ru1 C5 C4 24.9(19) . . . . ? C3' Ru1 C5 C4 -63.0(14) . . . . ? C1' Ru1 C5 C4 -125(3) . . . . ? C5' Ru1 C5 C4 -1(3) . . . . ? C13 Ru1 C5 C1 -27.8(17) . . . . ? C3 Ru1 C5 C1 82.1(10) . . . . ? C14 Ru1 C5 C1 172.4(13) . . . . ? C2 Ru1 C5 C1 39.7(9) . . . . ? C11 Ru1 C5 C1 -98.9(14) . . . . ? C2' Ru1 C5 C1 16.3(16) . . . . ? C15 Ru1 C5 C1 142.3(16) . . . . ? C3' Ru1 C5 C1 54.3(13) . . . . ? C4 Ru1 C5 C1 117.3(15) . . . . ? C1' Ru1 C5 C1 -8(3) . . . . ? C5' Ru1 C5 C1 116(3) . . . . ? C13 Ru1 C1' C2' -49(2) . . . . ? C3 Ru1 C1' C2' 66.6(18) . . . . ? C14 Ru1 C1' C2' 146(2) . . . . ? C2 Ru1 C1' C2' 25.3(17) . . . . ? C11 Ru1 C1' C2' -126(2) . . . . ? C1 Ru1 C1' C2' -18(4) . . . . ? C15 Ru1 C1' C2' 92(5) . . . . ? C3' Ru1 C1' C2' 36.6(14) . . . . ? C4 Ru1 C1' C2' 108(2) . . . . ? C5' Ru1 C1' C2' 115(2) . . . . ? C13 Ru1 C1' C5' -164(2) . . . . ? C3 Ru1 C1' C5' -48.5(17) . . . . ? C14 Ru1 C1' C5' 31(3) . . . . ? C2 Ru1 C1' C5' -89.9(19) . . . . ? C11 Ru1 C1' C5' 119(2) . . . . ? C1 Ru1 C1' C5' -133(4) . . . . ? C2' Ru1 C1' C5' -115(2) . . . . ? C15 Ru1 C1' C5' -24(5) . . . . ? C3' Ru1 C1' C5' -78.6(15) . . . . ? C4 Ru1 C1' C5' -7(2) . . . . ? C5' C1' C2' C3' 0(4) . . . . ? Ru1 C1' C2' C3' -63(3) . . . . ? C5' C1' C2' Ru1 63(3) . . . . ? C13 Ru1 C2' C3' -102(2) . . . . ? C3 Ru1 C2' C3' 27.0(15) . . . . ? C14 Ru1 C2' C3' 39(5) . . . . ? C2 Ru1 C2' C3' 3(3) . . . . ? C11 Ru1 C2' C3' 176.8(19) . . . . ? C1 Ru1 C2' C3' 134(4) . . . . ? C15 Ru1 C2' C3' -26(3) . . . . ? C4 Ru1 C2' C3' 66.4(17) . . . . ? C1' Ru1 C2' C3' 118(2) . . . . ? C5' Ru1 C2' C3' 79.2(17) . . . . ? C13 Ru1 C2' C1' 140(2) . . . . ? C3 Ru1 C2' C1' -92(2) . . . . ? C14 Ru1 C2' C1' -79(5) . . . . ? C2 Ru1 C2' C1' -115(4) . . . . ? C11 Ru1 C2' C1' 58(2) . . . . ? C1 Ru1 C2' C1' 16(3) . . . . ? C15 Ru1 C2' C1' -145(2) . . . . ? C3' Ru1 C2' C1' -118(2) . . . . ? C4 Ru1 C2' C1' -52.0(18) . . . . ? C5' Ru1 C2' C1' -39.2(14) . . . . ? C1' C2' C3' C4' -3(5) . . . . ? Ru1 C2' C3' C4' -68(3) . . . . ? C1' C2' C3' Ru1 64(3) . . . . ? C13 Ru1 C3' C4' -164(2) . . . . ? C3 Ru1 C3' C4' -10(3) . . . . ? C14 Ru1 C3' C4' -49(3) . . . . ? C2 Ru1 C3' C4' 109(5) . . . . ? C11 Ru1 C3' C4' 108(3) . . . . ? C1 Ru1 C3' C4' 95(2) . . . . ? C2' Ru1 C3' C4' 114(3) . . . . ? C15 Ru1 C3' C4' -84(2) . . . . ? C4 Ru1 C3' C4' 18.6(18) . . . . ? C1' Ru1 C3' C4' 76.9(18) . . . . ? C5' Ru1 C3' C4' 33.6(16) . . . . ? C13 Ru1 C3' C2' 83(2) . . . . ? C3 Ru1 C3' C2' -124(3) . . . . ? C14 Ru1 C3' C2' -162(2) . . . . ? C2 Ru1 C3' C2' -4(4) . . . . ? C11 Ru1 C3' C2' -5(3) . . . . ? C1 Ru1 C3' C2' -18.3(16) . . . . ? C15 Ru1 C3' C2' 162.3(19) . . . . ? C4 Ru1 C3' C2' -94.9(18) . . . . ? C1' Ru1 C3' C2' -36.6(14) . . . . ? C5' Ru1 C3' C2' -79.9(16) . . . . ? C2' C3' C4' C5' 6(5) . . . . ? Ru1 C3' C4' C5' -59(3) . . . . ? C2' C3' C4' Ru1 65(3) . . . . ? C13 Ru1 C4' C5' 145(2) . . . . ? C3 Ru1 C4' C5' 149(9) . . . . ? C14 Ru1 C4' C5' -97(2) . . . . ? C2 Ru1 C4' C5' 100(2) . . . . ? C11 Ru1 C4' C5' 1(3) . . . . ? C1 Ru1 C4' C5' 60.1(18) . . . . ? C2' Ru1 C4' C5' 83.1(17) . . . . ? C15 Ru1 C4' C5' -134(2) . . . . ? C3' Ru1 C4' C5' 123(3) . . . . ? C4 Ru1 C4' C5' -19(2) . . . . ? C1' Ru1 C4' C5' 40.3(15) . . . . ? C13 Ru1 C4' C3' 22(3) . . . . ? C3 Ru1 C4' C3' 26(7) . . . . ? C14 Ru1 C4' C3' 141(2) . . . . ? C2 Ru1 C4' C3' -22.2(17) . . . . ? C11 Ru1 C4' C3' -122(3) . . . . ? C1 Ru1 C4' C3' -62.5(19) . . . . ? C2' Ru1 C4' C3' -39.6(16) . . . . ? C15 Ru1 C4' C3' 103(2) . . . . ? C4 Ru1 C4' C3' -142(4) . . . . ? C1' Ru1 C4' C3' -82.3(18) . . . . ? C5' Ru1 C4' C3' -123(3) . . . . ? C3' C4' C5' C1' -6(5) . . . . ? Ru1 C4' C5' C1' -63(3) . . . . ? C3' C4' C5' Ru1 57(3) . . . . ? C2' C1' C5' C4' 3(4) . . . . ? Ru1 C1' C5' C4' 65(3) . . . . ? C2' C1' C5' Ru1 -61(3) . . . . ? C13 Ru1 C5' C4' -79(5) . . . . ? C3 Ru1 C5' C4' -8(2) . . . . ? C14 Ru1 C5' C4' 88(2) . . . . ? C2 Ru1 C5' C4' -52.4(19) . . . . ? C11 Ru1 C5' C4' -179(2) . . . . ? C1 Ru1 C5' C4' -98(2) . . . . ? C2' Ru1 C5' C4' -76.2(19) . . . . ? C15 Ru1 C5' C4' 56(2) . . . . ? C3' Ru1 C5' C4' -34.2(16) . . . . ? C4 Ru1 C5' C4' 40(6) . . . . ? C1' Ru1 C5' C4' -114(2) . . . . ? C13 Ru1 C5' C1' 35(5) . . . . ? C3 Ru1 C5' C1' 106(2) . . . . ? C14 Ru1 C5' C1' -158(2) . . . . ? C2 Ru1 C5' C1' 61.8(15) . . . . ? C11 Ru1 C5' C1' -65(2) . . . . ? C1 Ru1 C5' C1' 16.4(17) . . . . ? C2' Ru1 C5' C1' 37.9(12) . . . . ? C15 Ru1 C5' C1' 170(2) . . . . ? C3' Ru1 C5' C1' 80.0(14) . . . . ? C4 Ru1 C5' C1' 154(7) . . . . ? C12 Ru2 C6 C7 -97(4) . . . . ? C11 Ru2 C6 C7 54.4(19) . . . . ? C14 Ru2 C6 C7 158.9(18) . . . . ? C9 Ru2 C6 C7 -76.2(12) . . . . ? C10' Ru2 C6 C7 -141(5) . . . . ? C8 Ru2 C6 C7 -34.4(10) . . . . ? C8' Ru2 C6 C7 -55.6(19) . . . . ? C9' Ru2 C6 C7 -97(2) . . . . ? C7' Ru2 C6 C7 -14(2) . . . . ? C10 Ru2 C6 C7 -113.2(15) . . . . ? C6' Ru2 C6 C7 25(4) . . . . ? C12 Ru2 C6 C10 16(4) . . . . ? C11 Ru2 C6 C10 167.5(17) . . . . ? C14 Ru2 C6 C10 -87.9(18) . . . . ? C9 Ru2 C6 C10 36.9(9) . . . . ? C10' Ru2 C6 C10 -27(4) . . . . ? C8 Ru2 C6 C10 78.7(10) . . . . ? C8' Ru2 C6 C10 57.5(17) . . . . ? C9' Ru2 C6 C10 16(2) . . . . ? C7' Ru2 C6 C10 99.1(19) . . . . ? C6' Ru2 C6 C10 138(4) . . . . ? C10 C6 C7 C8 -6(3) . . . . ? Ru2 C6 C7 C8 58.5(16) . . . . ? C10 C6 C7 Ru2 -64.3(16) . . . . ? C12 Ru2 C7 C8 19(2) . . . . ? C11 Ru2 C7 C8 107(2) . . . . ? C14 Ru2 C7 C8 -149.4(19) . . . . ? C9 Ru2 C7 C8 -38.2(12) . . . . ? C10' Ru2 C7 C8 -108(2) . . . . ? C6 Ru2 C7 C8 -121.9(18) . . . . ? C8' Ru2 C7 C8 -22.0(19) . . . . ? C9' Ru2 C7 C8 -64.6(19) . . . . ? C7' Ru2 C7 C8 19(4) . . . . ? C10 Ru2 C7 C8 -80.6(12) . . . . ? C6' Ru2 C7 C8 -151(5) . . . . ? C12 Ru2 C7 C6 141(2) . . . . ? C11 Ru2 C7 C6 -131.1(19) . . . . ? C14 Ru2 C7 C6 -28(2) . . . . ? C9 Ru2 C7 C6 83.7(12) . . . . ? C10' Ru2 C7 C6 14.2(19) . . . . ? C8 Ru2 C7 C6 121.9(18) . . . . ? C8' Ru2 C7 C6 100(2) . . . . ? C9' Ru2 C7 C6 57.3(19) . . . . ? C7' Ru2 C7 C6 141(5) . . . . ? C10 Ru2 C7 C6 41.3(11) . . . . ? C6' Ru2 C7 C6 -29(4) . . . . ? C6 C7 C8 C9 3(2) . . . . ? Ru2 C7 C8 C9 61.2(15) . . . . ? C6 C7 C8 Ru2 -58.4(17) . . . . ? C12 Ru2 C8 C9 76.2(17) . . . . ? C11 Ru2 C8 C9 168.1(16) . . . . ? C14 Ru2 C8 C9 -49(4) . . . . ? C10' Ru2 C8 C9 -63.8(18) . . . . ? C6 Ru2 C8 C9 -81.7(13) . . . . ? C8' Ru2 C8 C9 4(4) . . . . ? C9' Ru2 C8 C9 -25(2) . . . . ? C7' Ru2 C8 C9 -133(5) . . . . ? C10 Ru2 C8 C9 -37.3(11) . . . . ? C6' Ru2 C8 C9 -105(2) . . . . ? C12 Ru2 C8 C7 -167.5(17) . . . . ? C11 Ru2 C8 C7 -75.6(19) . . . . ? C14 Ru2 C8 C7 67(4) . . . . ? C9 Ru2 C8 C7 116(2) . . . . ? C10' Ru2 C8 C7 52.5(17) . . . . ? C6 Ru2 C8 C7 34.6(11) . . . . ? C8' Ru2 C8 C7 120(4) . . . . ? C9' Ru2 C8 C7 91(2) . . . . ? C7' Ru2 C8 C7 -17(4) . . . . ? C10 Ru2 C8 C7 79.0(13) . . . . ? C6' Ru2 C8 C7 11.1(19) . . . . ? C7 C8 C9 C10 2(2) . . . . ? Ru2 C8 C9 C10 66.4(17) . . . . ? C7 C8 C9 Ru2 -64.5(16) . . . . ? C12 Ru2 C9 C8 -110.2(17) . . . . ? C11 Ru2 C9 C8 -17(2) . . . . ? C14 Ru2 C9 C8 157.1(17) . . . . ? C10' Ru2 C9 C8 96.9(19) . . . . ? C6 Ru2 C9 C8 78.2(12) . . . . ? C8' Ru2 C9 C8 -4(4) . . . . ? C9' Ru2 C9 C8 120(4) . . . . ? C7' Ru2 C9 C8 19(2) . . . . ? C10 Ru2 C9 C8 117.3(18) . . . . ? C6' Ru2 C9 C8 55.4(18) . . . . ? C12 Ru2 C9 C10 132.6(17) . . . . ? C11 Ru2 C9 C10 -134.0(18) . . . . ? C14 Ru2 C9 C10 39.9(19) . . . . ? C10' Ru2 C9 C10 -20.4(16) . . . . ? C8 Ru2 C9 C10 -117.3(18) . . . . ? C6 Ru2 C9 C10 -39.1(11) . . . . ? C8' Ru2 C9 C10 -121(4) . . . . ? C9' Ru2 C9 C10 3(4) . . . . ? C7' Ru2 C9 C10 -98.8(19) . . . . ? C6' Ru2 C9 C10 -61.8(18) . . . . ? C8 C9 C10 C6 -5(3) . . . . ? Ru2 C9 C10 C6 60.8(16) . . . . ? C8 C9 C10 Ru2 -66.1(15) . . . . ? C7 C6 C10 C9 7(3) . . . . ? Ru2 C6 C10 C9 -59.7(17) . . . . ? C7 C6 C10 Ru2 66.4(16) . . . . ? C12 Ru2 C10 C9 -56.0(17) . . . . ? C11 Ru2 C10 C9 94(3) . . . . ? C14 Ru2 C10 C9 -147.7(17) . . . . ? C10' Ru2 C10 C9 136(3) . . . . ? C8 Ru2 C10 C9 37.3(10) . . . . ? C6 Ru2 C10 C9 116.7(15) . . . . ? C8' Ru2 C10 C9 21.0(18) . . . . ? C9' Ru2 C10 C9 -5(6) . . . . ? C7' Ru2 C10 C9 59.5(18) . . . . ? C6' Ru2 C10 C9 99.6(19) . . . . ? C12 Ru2 C10 C6 -172.7(16) . . . . ? C11 Ru2 C10 C6 -23(3) . . . . ? C14 Ru2 C10 C6 95.6(18) . . . . ? C9 Ru2 C10 C6 -116.7(15) . . . . ? C10' Ru2 C10 C6 19(3) . . . . ? C8 Ru2 C10 C6 -79.3(10) . . . . ? C8' Ru2 C10 C6 -95.7(19) . . . . ? C9' Ru2 C10 C6 -121(7) . . . . ? C7' Ru2 C10 C6 -57.2(17) . . . . ? C6' Ru2 C10 C6 -17.1(17) . . . . ? C12 Ru2 C6' C7' -12(7) . . . . ? C11 Ru2 C6' C7' 83(3) . . . . ? C14 Ru2 C6' C7' -174(3) . . . . ? C9 Ru2 C6' C7' -54(2) . . . . ? C10' Ru2 C6' C7' -117(2) . . . . ? C8 Ru2 C6' C7' -16(2) . . . . ? C6 Ru2 C6' C7' -124(4) . . . . ? C8' Ru2 C6' C7' -36.3(16) . . . . ? C9' Ru2 C6' C7' -78.1(19) . . . . ? C10 Ru2 C6' C7' -94(2) . . . . ? C12 Ru2 C6' C10' 105(6) . . . . ? C11 Ru2 C6' C10' -160(3) . . . . ? C14 Ru2 C6' C10' -57(3) . . . . ? C9 Ru2 C6' C10' 63(2) . . . . ? C8 Ru2 C6' C10' 101(2) . . . . ? C6 Ru2 C6' C10' -7(3) . . . . ? C8' Ru2 C6' C10' 80.6(15) . . . . ? C9' Ru2 C6' C10' 38.8(13) . . . . ? C7' Ru2 C6' C10' 117(2) . . . . ? C10 Ru2 C6' C10' 23.3(19) . . . . ? C10' C6' C7' C8' 3(5) . . . . ? Ru2 C6' C7' C8' 63(3) . . . . ? C10' C6' C7' Ru2 -59(3) . . . . ? C12 Ru2 C7' C8' 56(3) . . . . ? C11 Ru2 C7' C8' 144(4) . . . . ? C14 Ru2 C7' C8' -108(5) . . . . ? C9 Ru2 C7' C8' -12(2) . . . . ? C10' Ru2 C7' C8' -79.8(19) . . . . ? C8 Ru2 C7' C8' 22(4) . . . . ? C6 Ru2 C7' C8' -95(2) . . . . ? C9' Ru2 C7' C8' -37.9(17) . . . . ? C10 Ru2 C7' C8' -52(2) . . . . ? C6' Ru2 C7' C8' -119(3) . . . . ? C12 Ru2 C7' C6' 175(3) . . . . ? C11 Ru2 C7' C6' -97(3) . . . . ? C14 Ru2 C7' C6' 11(5) . . . . ? C9 Ru2 C7' C6' 107(2) . . . . ? C10' Ru2 C7' C6' 39.0(16) . . . . ? C8 Ru2 C7' C6' 141(5) . . . . ? C6 Ru2 C7' C6' 23.3(18) . . . . ? C8' Ru2 C7' C6' 119(3) . . . . ? C9' Ru2 C7' C6' 80.8(19) . . . . ? C10 Ru2 C7' C6' 66(2) . . . . ? C6' C7' C8' C9' 0(5) . . . . ? Ru2 C7' C8' C9' 64(4) . . . . ? C6' C7' C8' Ru2 -64(4) . . . . ? C12 Ru2 C8' C7' -135(3) . . . . ? C11 Ru2 C8' C7' -41(4) . . . . ? C14 Ru2 C8' C7' 124(5) . . . . ? C9 Ru2 C8' C7' 149(5) . . . . ? C10' Ru2 C8' C7' 80.3(19) . . . . ? C8 Ru2 C8' C7' -24(4) . . . . ? C6 Ru2 C8' C7' 61(2) . . . . ? C9' Ru2 C8' C7' 116(3) . . . . ? C10 Ru2 C8' C7' 106(2) . . . . ? C6' Ru2 C8' C7' 36.1(16) . . . . ? C12 Ru2 C8' C9' 109(3) . . . . ? C11 Ru2 C8' C9' -157(3) . . . . ? C14 Ru2 C8' C9' 8(5) . . . . ? C9 Ru2 C8' C9' 33(4) . . . . ? C10' Ru2 C8' C9' -35.6(18) . . . . ? C8 Ru2 C8' C9' -139(5) . . . . ? C6 Ru2 C8' C9' -55(2) . . . . ? C7' Ru2 C8' C9' -116(3) . . . . ? C10 Ru2 C8' C9' -10(3) . . . . ? C6' Ru2 C8' C9' -80(2) . . . . ? C7' C8' C9' C10' -3(6) . . . . ? Ru2 C8' C9' C10' 61(4) . . . . ? C7' C8' C9' Ru2 -64(3) . . . . ? C12 Ru2 C9' C8' -80(3) . . . . ? C11 Ru2 C9' C8' 42(7) . . . . ? C14 Ru2 C9' C8' -175(3) . . . . ? C9 Ru2 C9' C8' -26(3) . . . . ? C10' Ru2 C9' C8' 120(3) . . . . ? C8 Ru2 C9' C8' 15(2) . . . . ? C6 Ru2 C9' C8' 100(3) . . . . ? C7' Ru2 C9' C8' 37.6(17) . . . . ? C10 Ru2 C9' C8' 147(8) . . . . ? C6' Ru2 C9' C8' 79.1(19) . . . . ? C12 Ru2 C9' C10' 160(3) . . . . ? C11 Ru2 C9' C10' -79(6) . . . . ? C14 Ru2 C9' C10' 65(3) . . . . ? C9 Ru2 C9' C10' -146(4) . . . . ? C8 Ru2 C9' C10' -105(2) . . . . ? C6 Ru2 C9' C10' -20.1(18) . . . . ? C8' Ru2 C9' C10' -120(3) . . . . ? C7' Ru2 C9' C10' -82.6(18) . . . . ? C10 Ru2 C9' C10' 27(6) . . . . ? C6' Ru2 C9' C10' -41.1(16) . . . . ? C8' C9' C10' C6' 5(6) . . . . ? Ru2 C9' C10' C6' 66(3) . . . . ? C8' C9' C10' Ru2 -61(4) . . . . ? C7' C6' C10' C9' -5(5) . . . . ? Ru2 C6' C10' C9' -66(3) . . . . ? C7' C6' C10' Ru2 61(3) . . . . ? C12 Ru2 C10' C9' -32(4) . . . . ? C11 Ru2 C10' C9' 139(4) . . . . ? C14 Ru2 C10' C9' -119(3) . . . . ? C9 Ru2 C10' C9' 15(2) . . . . ? C8 Ru2 C10' C9' 55(2) . . . . ? C6 Ru2 C10' C9' 121(5) . . . . ? C8' Ru2 C10' C9' 35.5(16) . . . . ? C7' Ru2 C10' C9' 76.5(19) . . . . ? C10 Ru2 C10' C9' -15(3) . . . . ? C6' Ru2 C10' C9' 113(2) . . . . ? C12 Ru2 C10' C6' -145(4) . . . . ? C11 Ru2 C10' C6' 26(4) . . . . ? C14 Ru2 C10' C6' 129(3) . . . . ? C9 Ru2 C10' C6' -98(2) . . . . ? C8 Ru2 C10' C6' -57.7(19) . . . . ? C6 Ru2 C10' C6' 8(4) . . . . ? C8' Ru2 C10' C6' -77.3(15) . . . . ? C9' Ru2 C10' C6' -113(2) . . . . ? C7' Ru2 C10' C6' -36.3(13) . . . . ? C10 Ru2 C10' C6' -128(3) . . . . ? C12 Ru2 C11 O11 87.7(15) . . . . ? C14 Ru2 C11 O11 177.4(14) . . . . ? C9 Ru2 C11 O11 -7.8(19) . . . . ? C10' Ru2 C11 O11 -87(2) . . . . ? C8 Ru2 C11 O11 -17.9(17) . . . . ? C6 Ru2 C11 O11 -81.1(17) . . . . ? C8' Ru2 C11 O11 -12(2) . . . . ? C9' Ru2 C11 O11 -39(4) . . . . ? C7' Ru2 C11 O11 -35(3) . . . . ? C10 Ru2 C11 O11 -66(3) . . . . ? C6' Ru2 C11 O11 -71(2) . . . . ? C12 Ru2 C11 Ru1 -96.6(4) . . . . ? C14 Ru2 C11 Ru1 -6.8(4) . . . . ? C9 Ru2 C11 Ru1 167.9(8) . . . . ? C10' Ru2 C11 Ru1 89.0(13) . . . . ? C8 Ru2 C11 Ru1 157.9(9) . . . . ? C6 Ru2 C11 Ru1 94.6(7) . . . . ? C8' Ru2 C11 Ru1 163.5(12) . . . . ? C9' Ru2 C11 Ru1 137(4) . . . . ? C7' Ru2 C11 Ru1 141(2) . . . . ? C10 Ru2 C11 Ru1 110.1(19) . . . . ? C6' Ru2 C11 Ru1 105.1(18) . . . . ? C13 Ru1 C11 O11 -71.6(10) . . . . ? C3 Ru1 C11 O11 72.4(19) . . . . ? C14 Ru1 C11 O11 -176.8(10) . . . . ? C2 Ru1 C11 O11 22.2(14) . . . . ? C1 Ru1 C11 O11 32.9(12) . . . . ? C2' Ru1 C11 O11 19.2(14) . . . . ? C15 Ru1 C11 O11 -144.6(9) . . . . ? C3' Ru1 C11 O11 23(2) . . . . ? C4 Ru1 C11 O11 93.0(12) . . . . ? C1' Ru1 C11 O11 49.8(17) . . . . ? C5' Ru1 C11 O11 83.8(14) . . . . ? C13 Ru1 C11 Ru2 111.5(5) . . . . ? C3 Ru1 C11 Ru2 -104.4(16) . . . . ? C14 Ru1 C11 Ru2 6.3(4) . . . . ? C2 Ru1 C11 Ru2 -154.7(8) . . . . ? C1 Ru1 C11 Ru2 -143.9(8) . . . . ? C2' Ru1 C11 Ru2 -157.6(10) . . . . ? C15 Ru1 C11 Ru2 38.6(4) . . . . ? C3' Ru1 C11 Ru2 -154.2(17) . . . . ? C4 Ru1 C11 Ru2 -83.8(7) . . . . ? C1' Ru1 C11 Ru2 -127.0(14) . . . . ? C5' Ru1 C11 Ru2 -93.1(11) . . . . ? C3 Ru1 C13 O13 -63(100) . . . . ? C14 Ru1 C13 O13 -177(100) . . . . ? C2 Ru1 C13 O13 -33(100) . . . . ? C11 Ru1 C13 O13 95(100) . . . . ? C1 Ru1 C13 O13 5(100) . . . . ? C2' Ru1 C13 O13 -13(100) . . . . ? C15 Ru1 C13 O13 -152(100) . . . . ? C3' Ru1 C13 O13 -49(100) . . . . ? C4 Ru1 C13 O13 -44(100) . . . . ? C1' Ru1 C13 O13 14(100) . . . . ? C5' Ru1 C13 O13 -10(100) . . . . ? C11 Ru2 C12 O12 -111(53) . . . . ? C14 Ru2 C12 O12 148(53) . . . . ? C9 Ru2 C12 O12 24(53) . . . . ? C10' Ru2 C12 O12 62(54) . . . . ? C8 Ru2 C12 O12 -12(53) . . . . ? C6 Ru2 C12 O12 43(54) . . . . ? C8' Ru2 C12 O12 7(53) . . . . ? C9' Ru2 C12 O12 43(53) . . . . ? C7' Ru2 C12 O12 -23(54) . . . . ? C10 Ru2 C12 O12 54(53) . . . . ? C6' Ru2 C12 O12 -15(54) . . . . ? C12 Ru2 C14 C15 31.5(9) . . . . ? C11 Ru2 C14 C15 -57.8(9) . . . . ? C9 Ru2 C14 C15 126.6(10) . . . . ? C10' Ru2 C14 C15 173(2) . . . . ? C8 Ru2 C14 C15 160(3) . . . . ? C6 Ru2 C14 C15 -171.7(12) . . . . ? C8' Ru2 C14 C15 136(2) . . . . ? C9' Ru2 C14 C15 140.7(18) . . . . ? C7' Ru2 C14 C15 -162(3) . . . . ? C10 Ru2 C14 C15 149.3(12) . . . . ? C6' Ru2 C14 C15 -155.3(15) . . . . ? C12 Ru2 C14 Ru1 96.3(4) . . . . ? C11 Ru2 C14 Ru1 7.0(4) . . . . ? C9 Ru2 C14 Ru1 -168.5(7) . . . . ? C10' Ru2 C14 Ru1 -122(2) . . . . ? C8 Ru2 C14 Ru1 -135(2) . . . . ? C6 Ru2 C14 Ru1 -106.9(9) . . . . ? C8' Ru2 C14 Ru1 -159(2) . . . . ? C9' Ru2 C14 Ru1 -154.5(16) . . . . ? C7' Ru2 C14 Ru1 -97(3) . . . . ? C10 Ru2 C14 Ru1 -145.9(9) . . . . ? C6' Ru2 C14 Ru1 -90.4(13) . . . . ? C13 Ru1 C14 C15 44.0(8) . . . . ? C3 Ru1 C14 C15 -85.3(9) . . . . ? C2 Ru1 C14 C15 -77.5(11) . . . . ? C11 Ru1 C14 C15 124.2(6) . . . . ? C1 Ru1 C14 C15 -139.7(16) . . . . ? C2' Ru1 C14 C15 -95(3) . . . . ? C3' Ru1 C14 C15 -68.8(12) . . . . ? C4 Ru1 C14 C15 -120.6(9) . . . . ? C1' Ru1 C14 C15 -149.1(13) . . . . ? C5' Ru1 C14 C15 -130.4(13) . . . . ? C13 Ru1 C14 Ru2 -86.3(5) . . . . ? C3 Ru1 C14 Ru2 144.4(7) . . . . ? C2 Ru1 C14 Ru2 152.2(9) . . . . ? C11 Ru1 C14 Ru2 -6.1(4) . . . . ? C1 Ru1 C14 Ru2 90.0(17) . . . . ? C2' Ru1 C14 Ru2 134(3) . . . . ? C15 Ru1 C14 Ru2 -130.3(8) . . . . ? C3' Ru1 C14 Ru2 160.9(10) . . . . ? C4 Ru1 C14 Ru2 109.1(8) . . . . ? C1' Ru1 C14 Ru2 80.6(13) . . . . ? C5' Ru1 C14 Ru2 99.2(12) . . . . ? Ru2 C14 C15 C16 -115(2) . . . . ? Ru1 C14 C15 C16 175(3) . . . . ? Ru2 C14 C15 Ru1 69.7(7) . . . . ? C13 Ru1 C15 C16 46.6(12) . . . . ? C3 Ru1 C15 C16 -76.7(14) . . . . ? C14 Ru1 C15 C16 -176.9(16) . . . . ? C2 Ru1 C15 C16 -46.7(14) . . . . ? C11 Ru1 C15 C16 121.6(12) . . . . ? C1 Ru1 C15 C16 -52(2) . . . . ? C2' Ru1 C15 C16 -35.0(19) . . . . ? C3' Ru1 C15 C16 -50.9(16) . . . . ? C4 Ru1 C15 C16 -112.0(13) . . . . ? C1' Ru1 C15 C16 -99(4) . . . . ? C5' Ru1 C15 C16 -115.7(16) . . . . ? C13 Ru1 C15 C14 -136.6(8) . . . . ? C3 Ru1 C15 C14 100.2(10) . . . . ? C2 Ru1 C15 C14 130.2(9) . . . . ? C11 Ru1 C15 C14 -61.6(7) . . . . ? C1 Ru1 C15 C14 124.7(19) . . . . ? C2' Ru1 C15 C14 141.8(14) . . . . ? C3' Ru1 C15 C14 125.9(12) . . . . ? C4 Ru1 C15 C14 64.9(10) . . . . ? C1' Ru1 C15 C14 78(3) . . . . ? C5' Ru1 C15 C14 61.2(13) . . . . ? C14 C15 C16 C18 12(3) . . . . ? Ru1 C15 C16 C18 -174.8(8) . . . . ? C14 C15 C16 C17 -170(2) . . . . ? Ru1 C15 C16 C17 2.7(19) . . . . ? C33 B1 C21 C26 79.2(12) . . . . ? C39 B1 C21 C26 -162.0(10) . . . . ? C27 B1 C21 C26 -42.0(13) . . . . ? C33 B1 C21 C22 -95.7(12) . . . . ? C39 B1 C21 C22 23.2(13) . . . . ? C27 B1 C21 C22 143.1(10) . . . . ? C26 C21 C22 C23 1.4(16) . . . . ? B1 C21 C22 C23 176.7(11) . . . . ? C21 C22 C23 C24 -3.7(19) . . . . ? C22 C23 C24 C25 4(2) . . . . ? C23 C24 C25 C26 -3(2) . . . . ? C22 C21 C26 C25 0.2(17) . . . . ? B1 C21 C26 C25 -175.1(11) . . . . ? C24 C25 C26 C21 0(2) . . . . ? C33 B1 C27 C28 140.4(9) . . . . ? C39 B1 C27 C28 19.2(13) . . . . ? C21 B1 C27 C28 -100.3(11) . . . . ? C33 B1 C27 C32 -41.4(12) . . . . ? C39 B1 C27 C32 -162.6(9) . . . . ? C21 B1 C27 C32 77.9(11) . . . . ? C32 C27 C28 C29 -2.0(14) . . . . ? B1 C27 C28 C29 176.3(9) . . . . ? C27 C28 C29 C30 1.6(15) . . . . ? C28 C29 C30 C31 0.1(18) . . . . ? C29 C30 C31 C32 -1(2) . . . . ? C30 C31 C32 C27 1(2) . . . . ? C28 C27 C32 C31 0.9(17) . . . . ? B1 C27 C32 C31 -177.5(11) . . . . ? C39 B1 C33 C34 81.6(12) . . . . ? C27 B1 C33 C34 -39.8(13) . . . . ? C21 B1 C33 C34 -159.7(10) . . . . ? C39 B1 C33 C38 -94.0(11) . . . . ? C27 B1 C33 C38 144.5(9) . . . . ? C21 B1 C33 C38 24.6(13) . . . . ? C38 C33 C34 C35 2.0(16) . . . . ? B1 C33 C34 C35 -174.0(10) . . . . ? C33 C34 C35 C36 -2.6(18) . . . . ? C34 C35 C36 C37 1.5(18) . . . . ? C35 C36 C37 C38 0.0(19) . . . . ? C34 C33 C38 C37 -0.5(14) . . . . ? B1 C33 C38 C37 175.5(9) . . . . ? C36 C37 C38 C33 -0.5(17) . . . . ? C33 B1 C39 C40 170.5(9) . . . . ? C27 B1 C39 C40 -67.2(12) . . . . ? C21 B1 C39 C40 52.4(12) . . . . ? C33 B1 C39 C44 -14.1(13) . . . . ? C27 B1 C39 C44 108.3(10) . . . . ? C21 B1 C39 C44 -132.2(10) . . . . ? C44 C39 C40 C41 0.1(15) . . . . ? B1 C39 C40 C41 176.0(9) . . . . ? C39 C40 C41 C42 2.0(16) . . . . ? C40 C41 C42 C43 -3.0(16) . . . . ? C41 C42 C43 C44 2.2(16) . . . . ? C42 C43 C44 C39 -0.1(17) . . . . ? C40 C39 C44 C43 -1.0(14) . . . . ? B1 C39 C44 C43 -177.0(9) . . . . ? _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 25.03 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 0.602 _refine_diff_density_min -0.322 _refine_diff_density_rms 0.093