# Supplementary Material (ESI) for Dalton Transactions # This journal is (c) The Royal Society of Chemistry 2011 data_global _journal_name_full 'Dalton Trans.' _journal_coden_cambridge 0222 _journal_year ? _journal_volume ? _journal_page_first ? loop_ _publ_author_name _publ_author_address T.Roisnel ; Sciences Chimiques de Rennes, Centre de Diffractom\'etrie X, UMR6226 CNRS Universit\'e de Rennes 1, Campus de Beaulieu, bat. 10B 35042 RENNES Cedex (France) ; B.Demerseman ; Sciences Chimiques de Rennes, UMR 6226 CNRS-Universit\'e de Rennes 1, Campus de Beaulieu, bat. 10C 35042 Rennes Cedex (France) ; M.Achard ; Sciences Chimiques de Rennes, UMR 6226 CNRS-Universit\'e de Rennes 1, Campus de Beaulieu, bat. 10C 35042 Rennes Cedex (France) ; #TrackingRef 'web_deposit_cif_file_0_Achard_1284133184.cif' # #----------------------------------------------------------------------------# # AUTHORS DETAILS # #----------------------------------------------------------------------------# # >> Person making the deposition _publ_contact_author 'Roisnel, Thierry' _publ_contact_author_email thierry.roisnel@univ-rennes1.fr data_BD _database_code_depnum_ccdc_archive 'CCDC 793151' #----------------------------------------------------------------------------# # CHEMICAL INFORMATION # #----------------------------------------------------------------------------# _chemical_name_systematic ; ? ; _chemical_formula_moiety '2(C27 H36 N O2 Ru), 2(F6 P)' _chemical_formula_sum 'C54 H72 F12 N2 O4 P2 Ru2' _chemical_formula_weight 1305.22 _chemical_compound_source 'synthesis as described' _chemical_absolute_configuration ad #----------------------------------------------------------------------------# # UNIT CELL INFORMATION # #----------------------------------------------------------------------------# _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2' _symmetry_space_group_name_Hall 'C 2y' _symmetry_Int_Tables_number 5 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 35.2478(14) _cell_length_b 8.9626(4) _cell_length_c 24.9400(10) _cell_angle_alpha 90 _cell_angle_beta 134.2050(10) _cell_angle_gamma 90 _cell_volume 5647.9(4) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 8442 _cell_measurement_theta_min 2.31 _cell_measurement_theta_max 27.44 _cell_measurement_wavelength 0.71073 #----------------------------------------------------------------------------# # CRYSTAL INFORMATION # #----------------------------------------------------------------------------# _exptl_crystal_description prism _exptl_crystal_colour yellow _exptl_crystal_size_max 0.57 _exptl_crystal_size_mid 0.36 _exptl_crystal_size_min 0.28 _exptl_crystal_density_diffrn 1.535 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2672 _exptl_special_details ; ? ; #----------------------------------------------------------------------------# # ABSORPTION CORRECTION # #----------------------------------------------------------------------------# _exptl_absorpt_coefficient_mu 0.677 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; [Sheldrick, G.M. (2002). SADABS Bruker AXS Inc., Madison, Wisconsin, USA] ; _exptl_absorpt_correction_T_min 0.620 _exptl_absorpt_correction_T_max 0.827 #----------------------------------------------------------------------------# # SQUEEZE RESULTS # #----------------------------------------------------------------------------# # Note: Data are Listed for all Voids in the P1 Unit Cell # i.e. Centre of Gravity, Solvent Accessible Volume, # Recovered number of Electrons in the Void and # Details about the Squeezed Material loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 0.500 0.174 0.500 128 24 ' ' 2 0.000 0.674 0.500 128 24 ' ' _platon_squeeze_details ; ; #----------------------------------------------------------------------------# # DATA COLLECTION # #----------------------------------------------------------------------------# _diffrn_measurement_device_type 'APEXII, Bruker-AXS' _diffrn_measurement_method 'CCD rotation images, thin slices' _diffrn_detector 'CCD plate' _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_monochromator graphite _diffrn_radiation_probe x-ray _diffrn_reflns_av_R_equivalents 0.0427 _diffrn_reflns_av_unetI/netI 0.0441 _diffrn_reflns_number 42236 _diffrn_reflns_limit_h_min -44 _diffrn_reflns_limit_h_max 45 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min -32 _diffrn_reflns_limit_l_max 32 _diffrn_reflns_theta_min 3.42 _diffrn_reflns_theta_max 27.47 _diffrn_reflns_theta_full 27.47 _diffrn_measured_fraction_theta_full 0.994 _diffrn_measured_fraction_theta_max 0.994 _reflns_number_total 12429 _reflns_number_gt 11682 _reflns_threshold_expression >2sigma(I) #----------------------------------------------------------------------------# # COMPUTER PROGRAMS USED # #----------------------------------------------------------------------------# _computing_data_collection 'Bruker SAINT' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SIR97 (Altomare et al., 1999)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Ortep-3 for Windows (Farrugia, 1997)' _computing_publication_material 'WinGX publication routines (Farrugia, 1999)' #----------------------------------------------------------------------------# # REFINEMENT INFORMATION # #----------------------------------------------------------------------------# _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^)+(0.0503P)^2^+20.9699P] 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_number_reflns 12429 _refine_ls_number_parameters 692 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0455 _refine_ls_R_factor_gt 0.0427 _refine_ls_wR_factor_ref 0.1091 _refine_ls_wR_factor_gt 0.1076 _refine_ls_goodness_of_fit_ref 1.04 _refine_ls_restrained_S_all 1.04 _refine_ls_shift/su_max 0.007 _refine_ls_shift/su_mean 0 _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.03(3) _refine_diff_density_max 1.209 _refine_diff_density_min -0.755 _refine_diff_density_rms 0.095 #----------------------------------------------------------------------------# # ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS # #----------------------------------------------------------------------------# 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 0 '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 0.006 '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' P P 0.1023 0.0942 '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' 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 0.676358(12) 0.14086(3) 0.263490(16) 0.01951(8) Uani 1 1 d . . . C1 C 0.71556(17) 0.1025(5) 0.3836(2) 0.0256(9) Uani 1 1 d . . . C2 C 0.69101(17) -0.0314(5) 0.3440(2) 0.0252(9) Uani 1 1 d . . . C3 C 0.63516(18) -0.0034(5) 0.2832(3) 0.0271(9) Uani 1 1 d . . . C4 C 0.62560(15) 0.1514(6) 0.2843(2) 0.0262(8) Uani 1 1 d . . . C5 C 0.67632(17) 0.2170(5) 0.3471(2) 0.0244(9) Uani 1 1 d . . . C6 C 0.77213(16) 0.1233(6) 0.4556(2) 0.0285(10) Uani 1 1 d . . . H6A H 0.774 0.1437 0.496 0.043 Uiso 1 1 calc R . . H6B H 0.7873 0.2073 0.4508 0.043 Uiso 1 1 calc R . . H6C H 0.7921 0.0323 0.4672 0.043 Uiso 1 1 calc R . . C7 C 0.7165(2) -0.1826(5) 0.3678(3) 0.0325(11) Uani 1 1 d . . . H7A H 0.754 -0.1722 0.3955 0.049 Uiso 1 1 calc R . . H7B H 0.6988 -0.2448 0.3235 0.049 Uiso 1 1 calc R . . H7C H 0.7132 -0.2296 0.3999 0.049 Uiso 1 1 calc R . . C8 C 0.5940(2) -0.1222(6) 0.2356(3) 0.0391(12) Uani 1 1 d . . . H8A H 0.585 -0.1649 0.2617 0.059 Uiso 1 1 calc R . . H8B H 0.6078 -0.2009 0.2258 0.059 Uiso 1 1 calc R . . H8C H 0.5622 -0.0786 0.1881 0.059 Uiso 1 1 calc R . . C9 C 0.57387(19) 0.2300(6) 0.2354(3) 0.0332(11) Uani 1 1 d . . . H9A H 0.5458 0.1627 0.1953 0.05 Uiso 1 1 calc R . . H9B H 0.5751 0.3182 0.2134 0.05 Uiso 1 1 calc R . . H9C H 0.5665 0.2608 0.2651 0.05 Uiso 1 1 calc R . . C10 C 0.6847(2) 0.3750(5) 0.3731(3) 0.0302(10) Uani 1 1 d . . . H10A H 0.6777 0.3829 0.4048 0.045 Uiso 1 1 calc R . . H10B H 0.6605 0.4409 0.3297 0.045 Uiso 1 1 calc R . . H10C H 0.7213 0.4046 0.4019 0.045 Uiso 1 1 calc R . . C11 C 0.69784(19) -0.0384(5) 0.2286(3) 0.0261(9) Uani 1 1 d . . . H11A H 0.7347 -0.0385 0.2514 0.031 Uiso 1 1 calc R . . H11B H 0.6841 -0.1393 0.2232 0.031 Uiso 1 1 calc R . . C12 C 0.66226(19) 0.0619(5) 0.1685(2) 0.0294(10) Uani 1 1 d . . . H12 H 0.6725 0.1206 0.1486 0.035 Uiso 1 1 calc R . . C13 C 0.61146(19) 0.0702(6) 0.1399(3) 0.0346(11) Uani 1 1 d . . . H13 H 0.6024 0.0035 0.1591 0.042 Uiso 1 1 calc R . . C14 C 0.5702(2) 0.1795(8) 0.0802(3) 0.0491(15) Uani 1 1 d . . . H14A H 0.5876 0.2704 0.0845 0.074 Uiso 1 1 calc R . . H14B H 0.5465 0.2045 0.0866 0.074 Uiso 1 1 calc R . . H14C H 0.5497 0.1347 0.0308 0.074 Uiso 1 1 calc R . . O15 O 0.64416(13) 0.3472(4) 0.21410(18) 0.0303(7) Uani 1 1 d . . . C16 C 0.67529(18) 0.4533(5) 0.2311(2) 0.0264(9) Uani 1 1 d . . . O17 O 0.66100(14) 0.5842(4) 0.21034(19) 0.0385(8) Uani 1 1 d . . . N18 N 0.74439(14) 0.2624(4) 0.30088(19) 0.0206(7) Uani 1 1 d . . . C19 C 0.73165(18) 0.4091(5) 0.2777(2) 0.0243(9) Uani 1 1 d . . . C20 C 0.7676(2) 0.5088(5) 0.2933(3) 0.0349(11) Uani 1 1 d . . . H20 H 0.7575 0.6092 0.2767 0.042 Uiso 1 1 calc R . . C21 C 0.8194(2) 0.4625(6) 0.3340(3) 0.0361(12) Uani 1 1 d . . . H21 H 0.8446 0.5304 0.3445 0.043 Uiso 1 1 calc R . . C22 C 0.8334(2) 0.3180(5) 0.3585(3) 0.0270(10) Uani 1 1 d . . . C23 C 0.8884(2) 0.2593(6) 0.4022(3) 0.0338(11) Uani 1 1 d . . . H23A H 0.8966 0.2688 0.3715 0.041 Uiso 1 1 calc R . . H23B H 0.9144 0.3201 0.4479 0.041 Uiso 1 1 calc R . . C24 C 0.8935(2) 0.0990(6) 0.4236(3) 0.0347(11) Uani 1 1 d . . . H24 H 0.9294 0.0542 0.4536 0.042 Uiso 1 1 calc R . . C25 C 0.87057(17) 0.0838(6) 0.4588(3) 0.0320(10) Uani 1 1 d . . . H25A H 0.8742 0.1746 0.4846 0.038 Uiso 1 1 calc R . . H25B H 0.8825 -0.0063 0.4901 0.038 Uiso 1 1 calc R . . C26 C 0.81495(17) 0.0667(5) 0.3756(3) 0.0240(9) Uani 1 1 d . . . H26 H 0.789 -0.002 0.3677 0.029 Uiso 1 1 calc R . . C27 C 0.79555(17) 0.2203(5) 0.3435(2) 0.0223(9) Uani 1 1 d . . . C28 C 0.8459(2) 0.0022(6) 0.3556(3) 0.0369(13) Uani 1 1 d . . . C29 C 0.8257(3) 0.0337(7) 0.2797(4) 0.0532(18) Uani 1 1 d . . . H29A H 0.8195 0.1411 0.2695 0.08 Uiso 1 1 calc R . . H29B H 0.7924 -0.0203 0.2411 0.08 Uiso 1 1 calc R . . H29C H 0.8519 0.0008 0.2792 0.08 Uiso 1 1 calc R . . C30 C 0.8556(3) -0.1643(6) 0.3722(4) 0.0559(18) Uani 1 1 d . . . H30A H 0.8688 -0.1834 0.4216 0.084 Uiso 1 1 calc R . . H30B H 0.8819 -0.198 0.3719 0.084 Uiso 1 1 calc R . . H30C H 0.8224 -0.2187 0.3341 0.084 Uiso 1 1 calc R . . Ru2 Ru 0.895297(12) 0.16054(3) 0.054589(17) 0.02158(8) Uani 1 1 d . . . C51 C 0.83911(16) -0.0195(5) 0.0316(2) 0.0244(9) Uani 1 1 d . . . C52 C 0.82996(16) 0.0030(5) -0.0341(2) 0.0247(9) Uani 1 1 d . . . C53 C 0.81483(15) 0.1567(6) -0.0558(2) 0.0258(8) Uani 1 1 d . . . C54 C 0.81372(17) 0.2267(5) -0.0051(2) 0.0256(9) Uani 1 1 d . . . C55 C 0.82756(15) 0.1169(5) 0.0474(2) 0.0253(9) Uani 1 1 d . . . C56 C 0.85003(19) -0.1682(5) 0.0683(3) 0.0291(10) Uani 1 1 d . . . H56A H 0.8703 -0.1529 0.1213 0.044 Uiso 1 1 calc R . . H56B H 0.8704 -0.2308 0.0637 0.044 Uiso 1 1 calc R . . H56C H 0.8164 -0.2175 0.0437 0.044 Uiso 1 1 calc R . . C57 C 0.82857(19) -0.1192(5) -0.0759(3) 0.0306(10) Uani 1 1 d . . . H57A H 0.8574 -0.1897 -0.0403 0.046 Uiso 1 1 calc R . . H57B H 0.8329 -0.0771 -0.1076 0.046 Uiso 1 1 calc R . . H57C H 0.7945 -0.1714 -0.1072 0.046 Uiso 1 1 calc R . . C58 C 0.7993(2) 0.2296(6) -0.1229(3) 0.0327(10) Uani 1 1 d . . . H58A H 0.7606 0.232 -0.1639 0.049 Uiso 1 1 calc R . . H58B H 0.8139 0.1726 -0.1386 0.049 Uiso 1 1 calc R . . H58C H 0.8131 0.3317 -0.1102 0.049 Uiso 1 1 calc R . . C59 C 0.7956(2) 0.3826(6) -0.0115(3) 0.0349(11) Uani 1 1 d . . . H59A H 0.7569 0.386 -0.05 0.052 Uiso 1 1 calc R . . H59B H 0.8096 0.4501 -0.0253 0.052 Uiso 1 1 calc R . . H59C H 0.8086 0.4136 0.0366 0.052 Uiso 1 1 calc R . . C60 C 0.82465(16) 0.1397(6) 0.1042(2) 0.0295(9) Uani 1 1 d . . . H60A H 0.847 0.2245 0.1363 0.044 Uiso 1 1 calc R . . H60B H 0.8371 0.0495 0.1348 0.044 Uiso 1 1 calc R . . H60C H 0.7879 0.1598 0.0784 0.044 Uiso 1 1 calc R . . C61 C 0.95770(18) -0.0084(5) 0.1193(3) 0.0303(10) Uani 1 1 d . . . H61A H 0.9814 -0.0056 0.1743 0.036 Uiso 1 1 calc R . . H61B H 0.9478 -0.1107 0.0984 0.036 Uiso 1 1 calc R . . C62 C 0.96858(17) 0.0956(6) 0.0882(3) 0.0314(11) Uani 1 1 d . . . H62 H 0.9986 0.1593 0.1187 0.038 Uiso 1 1 calc R . . C63 C 0.93253(18) 0.0982(6) 0.0105(3) 0.0355(12) Uani 1 1 d . . . H63 H 0.905 0.026 -0.0171 0.043 Uiso 1 1 calc R . . C64 C 0.9351(2) 0.2106(7) -0.0321(3) 0.0445(14) Uani 1 1 d . . . H64A H 0.9582 0.2935 0.001 0.067 Uiso 1 1 calc R . . H64B H 0.8995 0.2485 -0.0747 0.067 Uiso 1 1 calc R . . H64C H 0.9493 0.1624 -0.0504 0.067 Uiso 1 1 calc R . . O65 O 0.90102(13) 0.3694(4) 0.02487(18) 0.0285(7) Uani 1 1 d . . . C66 C 0.92397(17) 0.4767(5) 0.0735(3) 0.0260(9) Uani 1 1 d . . . O67 O 0.92881(14) 0.6035(4) 0.06092(19) 0.0345(8) Uani 1 1 d . . . N68 N 0.93913(13) 0.2867(4) 0.1575(2) 0.0213(7) Uani 1 1 d . . . C69 C 0.94493(16) 0.4328(5) 0.1487(2) 0.0222(9) Uani 1 1 d . . . C70 C 0.96911(16) 0.5370(5) 0.2045(3) 0.0255(9) Uani 1 1 d . . . H70 H 0.9719 0.6377 0.1956 0.031 Uiso 1 1 calc R . . C71 C 0.98942(16) 0.4949(5) 0.2735(3) 0.0259(9) Uani 1 1 d . . . H71 H 1.0066 0.5655 0.3129 0.031 Uiso 1 1 calc R . . C72 C 0.98419(16) 0.3466(5) 0.2844(2) 0.0231(9) Uani 1 1 d . . . C73 C 1.00651(18) 0.2920(5) 0.3590(3) 0.0265(9) Uani 1 1 d . . . H73A H 0.9897 0.3472 0.3724 0.032 Uiso 1 1 calc R . . H73B H 1.045 0.312 0.398 0.032 Uiso 1 1 calc R . . C74 C 0.99673(16) 0.1250(5) 0.3565(2) 0.0256(9) Uani 1 1 d . . . H74 H 1.0102 0.0804 0.4039 0.031 Uiso 1 1 calc R . . C75 C 0.93745(17) 0.0978(5) 0.2858(2) 0.0259(9) Uani 1 1 d . . . H75A H 0.9141 0.183 0.2718 0.031 Uiso 1 1 calc R . . H75B H 0.9234 0.0031 0.2865 0.031 Uiso 1 1 calc R . . C76 C 0.95376(16) 0.0899(5) 0.2417(2) 0.0207(8) Uani 1 1 d . . . H76 H 0.9338 0.0171 0.1994 0.025 Uiso 1 1 calc R . . C77 C 0.95735(16) 0.2456(5) 0.2241(2) 0.0232(9) Uani 1 1 d . . . C78 C 1.01067(17) 0.0375(5) 0.3177(2) 0.0264(9) Uani 1 1 d . . . C79 C 1.01151(19) -0.1313(5) 0.3268(3) 0.0341(11) Uani 1 1 d . . . H79A H 0.9802 -0.1616 0.3165 0.051 Uiso 1 1 calc R . . H79B H 1.0435 -0.1593 0.3781 0.051 Uiso 1 1 calc R . . H79C H 1.0113 -0.1813 0.2917 0.051 Uiso 1 1 calc R . . C80 C 1.06015(17) 0.0838(5) 0.3346(3) 0.0285(9) Uani 1 1 d . . . H80A H 1.0598 0.1921 0.3288 0.043 Uiso 1 1 calc R . . H80B H 1.0601 0.0332 0.2997 0.043 Uiso 1 1 calc R . . H80C H 1.092 0.0557 0.386 0.043 Uiso 1 1 calc R . . P101 P 0.84566(5) 0.57371(15) 0.20150(7) 0.0305(3) Uani 1 1 d . . . F101 F 0.80238(18) 0.4512(5) 0.1704(3) 0.0908(16) Uani 1 1 d . . . F102 F 0.88789(18) 0.4787(6) 0.2749(3) 0.0889(16) Uani 1 1 d . . . F103 F 0.83000(18) 0.6576(6) 0.2395(2) 0.0813(13) Uani 1 1 d . . . F104 F 0.89021(16) 0.6960(4) 0.2326(3) 0.0714(12) Uani 1 1 d . . . F105 F 0.80406(15) 0.6683(7) 0.1283(2) 0.0972(19) Uani 1 1 d . . . F106 F 0.86303(15) 0.4936(6) 0.1644(2) 0.0727(13) Uani 1 1 d . . . P111 P 0.85417(4) 0.57111(14) 0.53224(6) 0.0244(2) Uani 1 1 d . . . F111 F 0.8650(2) 0.3963(8) 0.5532(4) 0.0647(8) Uani 0.623(3) 1 d P . . F211 F 0.8426(4) 0.4154(14) 0.4909(6) 0.0647(8) Uani 0.377(3) 1 d P . . F114 F 0.8941(2) 0.6102(9) 0.6187(4) 0.0647(8) Uani 0.623(3) 1 d P . . F214 F 0.8881(4) 0.4942(15) 0.6133(6) 0.0647(8) Uani 0.377(3) 1 d P . . F113 F 0.8460(3) 0.7448(9) 0.5144(4) 0.0647(8) Uani 0.623(3) 1 d P . . F213 F 0.8687(4) 0.7275(14) 0.5746(7) 0.0647(8) Uani 0.377(3) 1 d P . . F112 F 0.8145(2) 0.5320(9) 0.4482(4) 0.0647(8) Uani 0.623(3) 1 d P . . F212 F 0.8245(3) 0.6607(16) 0.4552(5) 0.0647(8) Uani 0.377(3) 1 d P . . F115 F 0.90478(12) 0.5762(4) 0.54355(18) 0.0485(8) Uani 1 1 d . . . F116 F 0.80426(12) 0.5707(5) 0.52104(19) 0.0605(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 Ru1 0.02072(14) 0.01874(16) 0.01872(14) -0.00134(14) 0.01362(12) -0.00336(14) C1 0.024(2) 0.036(3) 0.0211(19) -0.0028(17) 0.0174(18) -0.0062(18) C2 0.026(2) 0.029(2) 0.024(2) 0.0027(18) 0.0185(19) 0.0014(18) C3 0.025(2) 0.028(2) 0.027(2) 0.0017(19) 0.018(2) -0.0042(18) C4 0.0270(19) 0.029(2) 0.0272(19) -0.001(2) 0.0208(17) -0.005(2) C5 0.024(2) 0.027(2) 0.028(2) -0.0023(18) 0.0200(19) -0.0047(17) C6 0.025(2) 0.042(3) 0.0218(19) -0.002(2) 0.0172(17) -0.006(2) C7 0.039(3) 0.025(2) 0.039(3) 0.011(2) 0.029(2) 0.006(2) C8 0.043(3) 0.033(3) 0.038(3) -0.004(2) 0.028(3) -0.014(2) C9 0.027(2) 0.032(3) 0.037(3) 0.002(2) 0.021(2) -0.002(2) C10 0.034(2) 0.026(2) 0.031(2) -0.0072(19) 0.023(2) -0.0042(19) C11 0.037(2) 0.0152(19) 0.029(2) -0.0100(17) 0.024(2) -0.0061(18) C12 0.038(3) 0.030(2) 0.018(2) -0.0071(18) 0.018(2) -0.008(2) C13 0.036(3) 0.040(3) 0.021(2) -0.008(2) 0.017(2) -0.009(2) C14 0.036(3) 0.066(4) 0.017(2) -0.002(2) 0.0079(19) 0.000(3) O15 0.0258(16) 0.0289(18) 0.0284(16) 0.0073(14) 0.0160(14) 0.0010(13) C16 0.031(2) 0.024(2) 0.020(2) 0.0020(17) 0.0164(19) 0.0002(18) O17 0.0395(19) 0.0225(16) 0.0331(18) 0.0038(14) 0.0178(16) -0.0002(15) N18 0.0245(18) 0.0198(18) 0.0174(16) -0.0027(14) 0.0146(15) -0.0049(14) C19 0.028(2) 0.019(2) 0.017(2) 0.0009(16) 0.0126(19) -0.0029(17) C20 0.036(3) 0.019(2) 0.032(2) 0.0031(19) 0.017(2) -0.0052(19) C21 0.030(2) 0.033(3) 0.030(2) -0.002(2) 0.016(2) -0.016(2) C22 0.037(3) 0.022(2) 0.026(2) -0.0090(18) 0.024(2) -0.0118(19) C23 0.034(3) 0.034(3) 0.041(3) -0.015(2) 0.029(2) -0.015(2) C24 0.029(2) 0.029(2) 0.051(3) -0.012(2) 0.030(2) -0.0071(19) C25 0.022(2) 0.027(2) 0.041(3) 0.002(2) 0.019(2) 0.0040(18) C26 0.026(2) 0.020(2) 0.030(2) -0.0028(18) 0.021(2) -0.0014(17) C27 0.027(2) 0.023(2) 0.019(2) -0.0102(16) 0.0166(19) -0.0103(17) C28 0.034(3) 0.030(3) 0.063(4) -0.021(2) 0.040(3) -0.015(2) C29 0.065(4) 0.058(4) 0.080(4) -0.042(3) 0.066(4) -0.036(3) C30 0.046(3) 0.032(3) 0.096(5) -0.023(3) 0.052(4) -0.009(3) Ru2 0.01847(14) 0.01851(16) 0.02205(15) -0.00341(14) 0.01202(13) -0.00357(13) C51 0.018(2) 0.027(2) 0.020(2) -0.0046(18) 0.0099(18) -0.0055(17) C52 0.0149(19) 0.029(2) 0.022(2) -0.0046(18) 0.0101(17) -0.0068(17) C53 0.0188(17) 0.026(2) 0.0236(18) -0.002(2) 0.0115(15) -0.004(2) C54 0.021(2) 0.022(2) 0.024(2) -0.0038(18) 0.0118(18) -0.0029(17) C55 0.0168(18) 0.023(2) 0.027(2) -0.0046(17) 0.0121(17) -0.0061(16) C56 0.032(2) 0.021(2) 0.030(2) -0.0019(19) 0.020(2) -0.0050(19) C57 0.030(2) 0.028(2) 0.025(2) -0.0057(19) 0.016(2) -0.0053(19) C58 0.034(2) 0.030(3) 0.029(2) 0.001(2) 0.020(2) -0.001(2) C59 0.037(3) 0.028(2) 0.037(3) 0.002(2) 0.025(2) 0.005(2) C60 0.0235(18) 0.034(2) 0.0271(19) -0.001(2) 0.0162(17) 0.000(2) C61 0.026(2) 0.026(2) 0.031(2) -0.0029(19) 0.016(2) 0.0019(18) C62 0.0174(19) 0.038(3) 0.032(2) -0.014(2) 0.0149(19) -0.0043(18) C63 0.023(2) 0.046(3) 0.038(3) -0.013(2) 0.022(2) -0.008(2) C64 0.039(3) 0.057(4) 0.044(3) -0.003(3) 0.032(3) -0.006(3) O65 0.0317(17) 0.0213(16) 0.0281(16) -0.0060(13) 0.0192(15) -0.0079(13) C66 0.022(2) 0.024(2) 0.030(2) -0.0040(18) 0.0173(19) -0.0051(17) O67 0.0402(18) 0.0235(17) 0.0373(18) -0.0017(14) 0.0262(16) -0.0072(14) N68 0.0177(17) 0.0138(17) 0.0247(19) 0.0021(14) 0.0119(16) 0.0014(13) C69 0.0170(19) 0.021(2) 0.026(2) -0.0030(17) 0.0140(18) -0.0020(16) C70 0.022(2) 0.0143(19) 0.033(2) -0.0044(17) 0.0169(19) -0.0028(16) C71 0.019(2) 0.023(2) 0.027(2) -0.0090(18) 0.0124(19) -0.0031(17) C72 0.0168(19) 0.022(2) 0.025(2) -0.0077(18) 0.0129(18) -0.0017(16) C73 0.026(2) 0.018(2) 0.024(2) -0.0052(17) 0.0138(19) -0.0008(17) C74 0.0232(19) 0.021(2) 0.0227(19) -0.0008(17) 0.0125(16) 0.0008(17) C75 0.023(2) 0.023(2) 0.029(2) 0.0015(17) 0.0169(19) 0.0000(16) C76 0.0160(18) 0.0170(19) 0.0209(19) -0.0040(16) 0.0098(17) -0.0020(15) C77 0.0154(19) 0.021(2) 0.026(2) -0.0058(18) 0.0122(18) -0.0023(16) C78 0.022(2) 0.022(2) 0.023(2) -0.0057(17) 0.0109(18) -0.0008(17) C79 0.029(2) 0.022(2) 0.031(2) 0.0039(19) 0.014(2) 0.0057(19) C80 0.021(2) 0.025(2) 0.028(2) -0.0037(18) 0.0132(19) 0.0005(17) P101 0.0313(6) 0.0302(6) 0.0339(6) 0.0022(5) 0.0242(6) 0.0043(5) F101 0.061(2) 0.063(3) 0.145(5) -0.012(3) 0.071(3) -0.026(2) F102 0.069(3) 0.105(4) 0.095(3) 0.061(3) 0.058(3) 0.036(3) F103 0.107(3) 0.088(3) 0.090(3) 0.009(3) 0.084(3) 0.029(3) F104 0.058(2) 0.050(2) 0.093(3) -0.015(2) 0.047(2) -0.0184(18) F105 0.048(2) 0.167(5) 0.079(3) 0.085(4) 0.046(2) 0.049(3) F106 0.045(2) 0.105(4) 0.070(3) -0.040(2) 0.041(2) -0.010(2) P111 0.0209(5) 0.0270(6) 0.0206(5) -0.0031(4) 0.0127(5) 0.0009(4) F111 0.0453(15) 0.084(2) 0.0632(16) -0.0076(17) 0.0373(14) -0.0047(14) F211 0.0453(15) 0.084(2) 0.0632(16) -0.0076(17) 0.0373(14) -0.0047(14) F116 0.0289(16) 0.113(3) 0.0463(18) -0.020(2) 0.0285(15) -0.0133(18) F114 0.0453(15) 0.084(2) 0.0632(16) -0.0076(17) 0.0373(14) -0.0047(14) F214 0.0453(15) 0.084(2) 0.0632(16) -0.0076(17) 0.0373(14) -0.0047(14) F113 0.0453(15) 0.084(2) 0.0632(16) -0.0076(17) 0.0373(14) -0.0047(14) F213 0.0453(15) 0.084(2) 0.0632(16) -0.0076(17) 0.0373(14) -0.0047(14) F115 0.0339(16) 0.070(2) 0.0472(18) 0.0011(17) 0.0305(15) 0.0029(16) F112 0.0453(15) 0.084(2) 0.0632(16) -0.0076(17) 0.0373(14) -0.0047(14) F212 0.0453(15) 0.084(2) 0.0632(16) -0.0076(17) 0.0373(14) -0.0047(14) #----------------------------------------------------------------------------# # MOLECULAR GEOMETRY # #----------------------------------------------------------------------------# _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 O15 2.068(3) . ? Ru1 N18 2.165(3) . ? Ru1 C12 2.173(4) . ? Ru1 C4 2.184(4) . ? Ru1 C5 2.194(4) . ? Ru1 C11 2.199(4) . ? Ru1 C3 2.240(4) . ? Ru1 C2 2.288(4) . ? Ru1 C1 2.288(4) . ? Ru1 C13 2.302(4) . ? C1 C2 1.405(7) . ? C1 C5 1.428(6) . ? C1 C6 1.497(6) . ? C2 C3 1.440(6) . ? C2 C7 1.501(6) . ? C3 C4 1.432(7) . ? C3 C8 1.499(7) . ? C4 C5 1.446(6) . ? C4 C9 1.486(6) . ? C5 C10 1.499(6) . ? C6 H6A 0.98 . ? C6 H6B 0.98 . ? C6 H6C 0.98 . ? C7 H7A 0.98 . ? C7 H7B 0.98 . ? C7 H7C 0.98 . ? C8 H8A 0.98 . ? C8 H8B 0.98 . ? C8 H8C 0.98 . ? C9 H9A 0.98 . ? C9 H9B 0.98 . ? C9 H9C 0.98 . ? C10 H10A 0.98 . ? C10 H10B 0.98 . ? C10 H10C 0.98 . ? C11 C12 1.417(7) . ? C11 H11A 0.99 . ? C11 H11B 0.99 . ? C12 C13 1.393(7) . ? C12 H12 0.95 . ? C13 C14 1.507(8) . ? C13 H13 0.95 . ? C14 H14A 0.98 . ? C14 H14B 0.98 . ? C14 H14C 0.98 . ? O15 C16 1.280(6) . ? C16 O17 1.239(6) . ? C16 C19 1.495(6) . ? N18 C27 1.361(6) . ? N18 C19 1.379(6) . ? C19 C20 1.367(6) . ? C20 C21 1.396(7) . ? C20 H20 0.95 . ? C21 C22 1.369(7) . ? C21 H21 0.95 . ? C22 C27 1.410(6) . ? C22 C23 1.510(7) . ? C23 C24 1.500(7) . ? C23 H23A 0.99 . ? C23 H23B 0.99 . ? C24 C25 1.559(7) . ? C24 C28 1.574(7) . ? C24 H24 1 . ? C25 C26 1.581(6) . ? C25 H25A 0.99 . ? C25 H25B 0.99 . ? C26 C27 1.497(6) . ? C26 C28 1.594(6) . ? C26 H26 1 . ? C28 C29 1.513(9) . ? C28 C30 1.523(8) . ? C29 H29A 0.98 . ? C29 H29B 0.98 . ? C29 H29C 0.98 . ? C30 H30A 0.98 . ? C30 H30B 0.98 . ? C30 H30C 0.98 . ? Ru2 O65 2.074(3) . ? Ru2 C62 2.166(4) . ? Ru2 N68 2.173(4) . ? Ru2 C53 2.177(4) . ? Ru2 C61 2.188(5) . ? Ru2 C54 2.206(4) . ? Ru2 C52 2.255(4) . ? Ru2 C63 2.292(5) . ? Ru2 C51 2.296(4) . ? Ru2 C55 2.300(4) . ? C51 C55 1.427(6) . ? C51 C52 1.447(6) . ? C51 C56 1.506(7) . ? C52 C53 1.440(7) . ? C52 C57 1.489(7) . ? C53 C54 1.438(6) . ? C53 C58 1.499(6) . ? C54 C55 1.425(6) . ? C54 C59 1.497(6) . ? C55 C60 1.502(6) . ? C56 H56A 0.98 . ? C56 H56B 0.98 . ? C56 H56C 0.98 . ? C57 H57A 0.98 . ? C57 H57B 0.98 . ? C57 H57C 0.98 . ? C58 H58A 0.98 . ? C58 H58B 0.98 . ? C58 H58C 0.98 . ? C59 H59A 0.98 . ? C59 H59B 0.98 . ? C59 H59C 0.98 . ? C60 H60A 0.98 . ? C60 H60B 0.98 . ? C60 H60C 0.98 . ? C61 C62 1.426(7) . ? C61 H61A 0.99 . ? C61 H61B 0.99 . ? C62 C63 1.392(7) . ? C62 H62 0.95 . ? C63 C64 1.512(8) . ? C63 H63 0.95 . ? C64 H64A 0.98 . ? C64 H64B 0.98 . ? C64 H64C 0.98 . ? O65 C66 1.297(5) . ? C66 O67 1.222(6) . ? C66 C69 1.511(6) . ? N68 C77 1.349(6) . ? N68 C69 1.367(6) . ? C69 C70 1.372(6) . ? C70 C71 1.379(7) . ? C70 H70 0.95 . ? C71 C72 1.394(6) . ? C71 H71 0.95 . ? C72 C77 1.411(6) . ? C72 C73 1.510(6) . ? C73 C74 1.528(6) . ? C73 H73A 0.99 . ? C73 H73B 0.99 . ? C74 C75 1.548(6) . ? C74 C78 1.566(6) . ? C74 H74 1 . ? C75 C76 1.558(6) . ? C75 H75A 0.99 . ? C75 H75B 0.99 . ? C76 C77 1.495(6) . ? C76 C78 1.592(6) . ? C76 H76 1 . ? C78 C79 1.527(6) . ? C78 C80 1.539(6) . ? C79 H79A 0.98 . ? C79 H79B 0.98 . ? C79 H79C 0.98 . ? C80 H80A 0.98 . ? C80 H80B 0.98 . ? C80 H80C 0.98 . ? P101 F105 1.571(4) . ? P101 F101 1.576(4) . ? P101 F102 1.578(4) . ? P101 F103 1.581(4) . ? P101 F106 1.592(4) . ? P101 F104 1.603(4) . ? P111 F112 1.544(7) . ? P111 F116 1.577(3) . ? P111 F114 1.588(7) . ? P111 F113 1.589(8) . ? P111 F115 1.601(3) . ? P111 F213 1.609(12) . ? P111 F211 1.610(12) . ? P111 F111 1.611(8) . ? P111 F214 1.619(12) . ? P111 F212 1.622(11) . ? F111 F211 1.165(12) . ? F111 F214 1.406(13) . ? F211 F112 1.317(13) . ? F114 F214 1.050(13) . ? F114 F213 1.320(14) . ? F113 F213 1.116(12) . ? F113 F212 1.327(13) . ? F112 F212 1.184(14) . ? 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 O15 Ru1 N18 77.87(13) . . ? O15 Ru1 C12 91.63(16) . . ? N18 Ru1 C12 88.62(16) . . ? O15 Ru1 C4 84.41(17) . . ? N18 Ru1 C4 136.10(16) . . ? C12 Ru1 C4 132.10(17) . . ? O15 Ru1 C5 85.65(16) . . ? N18 Ru1 C5 99.70(15) . . ? C12 Ru1 C5 170.47(17) . . ? C4 Ru1 C5 38.57(16) . . ? O15 Ru1 C11 127.97(16) . . ? N18 Ru1 C11 87.38(16) . . ? C12 Ru1 C11 37.81(18) . . ? C4 Ru1 C11 133.69(19) . . ? C5 Ru1 C11 146.32(17) . . ? O15 Ru1 C3 118.45(15) . . ? N18 Ru1 C3 152.70(15) . . ? C12 Ru1 C3 111.17(18) . . ? C4 Ru1 C3 37.75(19) . . ? C5 Ru1 C3 62.68(17) . . ? C11 Ru1 C3 96.90(17) . . ? O15 Ru1 C2 145.14(15) . . ? N18 Ru1 C2 117.19(15) . . ? C12 Ru1 C2 118.51(17) . . ? C4 Ru1 C2 62.75(17) . . ? C5 Ru1 C2 61.68(17) . . ? C11 Ru1 C2 85.70(17) . . ? C3 Ru1 C2 37.08(16) . . ? O15 Ru1 C1 119.60(15) . . ? N18 Ru1 C1 92.03(14) . . ? C12 Ru1 C1 148.18(18) . . ? C4 Ru1 C1 62.76(15) . . ? C5 Ru1 C1 37.07(17) . . ? C11 Ru1 C1 110.42(17) . . ? C3 Ru1 C1 61.17(16) . . ? C2 Ru1 C1 35.77(16) . . ? O15 Ru1 C13 80.11(17) . . ? N18 Ru1 C13 118.91(16) . . ? C12 Ru1 C13 36.14(18) . . ? C4 Ru1 C13 96.63(17) . . ? C5 Ru1 C13 134.34(17) . . ? C11 Ru1 C13 64.15(18) . . ? C3 Ru1 C13 86.77(18) . . ? C2 Ru1 C13 113.23(18) . . ? C1 Ru1 C13 147.24(17) . . ? C2 C1 C5 108.5(4) . . ? C2 C1 C6 127.0(4) . . ? C5 C1 C6 124.3(4) . . ? C2 C1 Ru1 72.1(2) . . ? C5 C1 Ru1 67.9(2) . . ? C6 C1 Ru1 129.4(3) . . ? C1 C2 C3 108.1(4) . . ? C1 C2 C7 126.0(4) . . ? C3 C2 C7 125.1(4) . . ? C1 C2 Ru1 72.1(3) . . ? C3 C2 Ru1 69.7(2) . . ? C7 C2 Ru1 131.6(3) . . ? C4 C3 C2 108.4(4) . . ? C4 C3 C8 126.3(4) . . ? C2 C3 C8 124.6(4) . . ? C4 C3 Ru1 69.0(2) . . ? C2 C3 Ru1 73.3(3) . . ? C8 C3 Ru1 130.8(3) . . ? C3 C4 C5 106.5(4) . . ? C3 C4 C9 127.9(4) . . ? C5 C4 C9 125.4(5) . . ? C3 C4 Ru1 73.2(3) . . ? C5 C4 Ru1 71.1(2) . . ? C9 C4 Ru1 124.4(3) . . ? C1 C5 C4 108.4(4) . . ? C1 C5 C10 126.3(4) . . ? C4 C5 C10 125.1(4) . . ? C1 C5 Ru1 75.0(2) . . ? C4 C5 Ru1 70.3(2) . . ? C10 C5 Ru1 125.1(3) . . ? C1 C6 H6A 109.5 . . ? C1 C6 H6B 109.5 . . ? H6A C6 H6B 109.5 . . ? C1 C6 H6C 109.5 . . ? H6A C6 H6C 109.5 . . ? H6B C6 H6C 109.5 . . ? C2 C7 H7A 109.5 . . ? C2 C7 H7B 109.5 . . ? H7A C7 H7B 109.5 . . ? C2 C7 H7C 109.5 . . ? H7A C7 H7C 109.5 . . ? H7B C7 H7C 109.5 . . ? C3 C8 H8A 109.5 . . ? C3 C8 H8B 109.5 . . ? H8A C8 H8B 109.5 . . ? C3 C8 H8C 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? C4 C9 H9A 109.5 . . ? C4 C9 H9B 109.5 . . ? H9A C9 H9B 109.5 . . ? C4 C9 H9C 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? C5 C10 H10A 109.5 . . ? C5 C10 H10B 109.5 . . ? H10A C10 H10B 109.5 . . ? C5 C10 H10C 109.5 . . ? H10A C10 H10C 109.5 . . ? H10B C10 H10C 109.5 . . ? C12 C11 Ru1 70.1(3) . . ? C12 C11 H11A 116.6 . . ? Ru1 C11 H11A 116.6 . . ? C12 C11 H11B 116.6 . . ? Ru1 C11 H11B 116.6 . . ? H11A C11 H11B 113.6 . . ? C13 C12 C11 116.7(4) . . ? C13 C12 Ru1 77.0(3) . . ? C11 C12 Ru1 72.1(2) . . ? C13 C12 H12 121.7 . . ? C11 C12 H12 121.7 . . ? Ru1 C12 H12 120.5 . . ? C12 C13 C14 123.4(5) . . ? C12 C13 Ru1 66.9(2) . . ? C14 C13 Ru1 121.2(4) . . ? C12 C13 H13 118.3 . . ? C14 C13 H13 118.3 . . ? Ru1 C13 H13 82.4 . . ? C13 C14 H14A 109.5 . . ? C13 C14 H14B 109.5 . . ? H14A C14 H14B 109.5 . . ? C13 C14 H14C 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? C16 O15 Ru1 118.6(3) . . ? O17 C16 O15 124.1(4) . . ? O17 C16 C19 120.6(4) . . ? O15 C16 C19 115.4(4) . . ? C27 N18 C19 117.3(4) . . ? C27 N18 Ru1 131.6(3) . . ? C19 N18 Ru1 111.1(3) . . ? C20 C19 N18 122.5(4) . . ? C20 C19 C16 120.9(4) . . ? N18 C19 C16 116.5(4) . . ? C19 C20 C21 119.7(4) . . ? C19 C20 H20 120.2 . . ? C21 C20 H20 120.2 . . ? C22 C21 C20 119.2(4) . . ? C22 C21 H21 120.4 . . ? C20 C21 H21 120.4 . . ? C21 C22 C27 119.3(5) . . ? C21 C22 C23 122.2(4) . . ? C27 C22 C23 118.5(4) . . ? C24 C23 C22 111.3(4) . . ? C24 C23 H23A 109.4 . . ? C22 C23 H23A 109.4 . . ? C24 C23 H23B 109.4 . . ? C22 C23 H23B 109.4 . . ? H23A C23 H23B 108 . . ? C23 C24 C25 107.8(4) . . ? C23 C24 C28 111.8(5) . . ? C25 C24 C28 88.8(4) . . ? C23 C24 H24 115.2 . . ? C25 C24 H24 115.2 . . ? C28 C24 H24 115.2 . . ? C24 C25 C26 85.7(4) . . ? C24 C25 H25A 114.4 . . ? C26 C25 H25A 114.4 . . ? C24 C25 H25B 114.4 . . ? C26 C25 H25B 114.4 . . ? H25A C25 H25B 111.5 . . ? C27 C26 C25 107.4(3) . . ? C27 C26 C28 108.8(4) . . ? C25 C26 C28 87.3(3) . . ? C27 C26 H26 116.5 . . ? C25 C26 H26 116.5 . . ? C28 C26 H26 116.5 . . ? N18 C27 C22 121.9(4) . . ? N18 C27 C26 122.3(4) . . ? C22 C27 C26 115.8(4) . . ? C29 C28 C30 110.2(5) . . ? C29 C28 C24 117.7(4) . . ? C30 C28 C24 112.2(5) . . ? C29 C28 C26 119.8(5) . . ? C30 C28 C26 110.0(5) . . ? C24 C28 C26 84.8(3) . . ? C28 C29 H29A 109.5 . . ? C28 C29 H29B 109.5 . . ? H29A C29 H29B 109.5 . . ? C28 C29 H29C 109.5 . . ? H29A C29 H29C 109.5 . . ? H29B C29 H29C 109.5 . . ? C28 C30 H30A 109.5 . . ? C28 C30 H30B 109.5 . . ? H30A C30 H30B 109.5 . . ? C28 C30 H30C 109.5 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 109.5 . . ? O65 Ru2 C62 89.66(17) . . ? O65 Ru2 N68 77.65(13) . . ? C62 Ru2 N68 90.48(15) . . ? O65 Ru2 C53 85.86(16) . . ? C62 Ru2 C53 129.49(17) . . ? N68 Ru2 C53 136.77(16) . . ? O65 Ru2 C61 126.17(16) . . ? C62 Ru2 C61 38.22(19) . . ? N68 Ru2 C61 88.14(15) . . ? C53 Ru2 C61 132.50(19) . . ? O65 Ru2 C54 85.54(15) . . ? C62 Ru2 C54 167.13(18) . . ? N68 Ru2 C54 100.12(15) . . ? C53 Ru2 C54 38.29(16) . . ? C61 Ru2 C54 148.29(18) . . ? O65 Ru2 C52 120.12(15) . . ? C62 Ru2 C52 109.78(17) . . ? N68 Ru2 C52 152.00(15) . . ? C53 Ru2 C52 37.86(18) . . ? C61 Ru2 C52 95.99(17) . . ? C54 Ru2 C52 63.08(16) . . ? O65 Ru2 C63 79.49(17) . . ? C62 Ru2 C63 36.26(18) . . ? N68 Ru2 C63 121.32(15) . . ? C53 Ru2 C63 93.79(16) . . ? C61 Ru2 C63 64.42(19) . . ? C54 Ru2 C63 130.90(17) . . ? C52 Ru2 C63 84.94(17) . . ? O65 Ru2 C51 145.78(15) . . ? C62 Ru2 C51 119.74(18) . . ? N68 Ru2 C51 116.07(15) . . ? C53 Ru2 C51 62.41(17) . . ? C61 Ru2 C51 86.92(17) . . ? C54 Ru2 C51 61.89(16) . . ? C52 Ru2 C51 37.07(16) . . ? C63 Ru2 C51 113.08(17) . . ? O65 Ru2 C55 118.69(14) . . ? C62 Ru2 C55 151.30(18) . . ? N68 Ru2 C55 91.44(14) . . ? C53 Ru2 C55 62.13(15) . . ? C61 Ru2 C55 113.24(17) . . ? C54 Ru2 C55 36.79(16) . . ? C52 Ru2 C55 61.46(15) . . ? C63 Ru2 C55 146.27(16) . . ? C51 Ru2 C55 36.18(16) . . ? C55 C51 C52 108.2(4) . . ? C55 C51 C56 126.2(4) . . ? C52 C51 C56 124.9(4) . . ? C55 C51 Ru2 72.1(2) . . ? C52 C51 Ru2 69.9(2) . . ? C56 C51 Ru2 131.3(3) . . ? C53 C52 C51 106.9(4) . . ? C53 C52 C57 128.2(4) . . ? C51 C52 C57 124.2(4) . . ? C53 C52 Ru2 68.1(2) . . ? C51 C52 Ru2 73.0(2) . . ? C57 C52 Ru2 131.3(3) . . ? C54 C53 C52 108.4(4) . . ? C54 C53 C58 125.4(5) . . ? C52 C53 C58 126.0(4) . . ? C54 C53 Ru2 72.0(2) . . ? C52 C53 Ru2 74.0(2) . . ? C58 C53 Ru2 123.0(3) . . ? C55 C54 C53 107.8(4) . . ? C55 C54 C59 126.2(4) . . ? C53 C54 C59 125.7(4) . . ? C55 C54 Ru2 75.2(2) . . ? C53 C54 Ru2 69.7(2) . . ? C59 C54 Ru2 125.5(3) . . ? C54 C55 C51 108.6(4) . . ? C54 C55 C60 124.5(4) . . ? C51 C55 C60 126.6(4) . . ? C54 C55 Ru2 68.0(2) . . ? C51 C55 Ru2 71.8(2) . . ? C60 C55 Ru2 130.7(3) . . ? C51 C56 H56A 109.5 . . ? C51 C56 H56B 109.5 . . ? H56A C56 H56B 109.5 . . ? C51 C56 H56C 109.5 . . ? H56A C56 H56C 109.5 . . ? H56B C56 H56C 109.5 . . ? C52 C57 H57A 109.5 . . ? C52 C57 H57B 109.5 . . ? H57A C57 H57B 109.5 . . ? C52 C57 H57C 109.5 . . ? H57A C57 H57C 109.5 . . ? H57B C57 H57C 109.5 . . ? C53 C58 H58A 109.5 . . ? C53 C58 H58B 109.5 . . ? H58A C58 H58B 109.5 . . ? C53 C58 H58C 109.5 . . ? H58A C58 H58C 109.5 . . ? H58B C58 H58C 109.5 . . ? C54 C59 H59A 109.5 . . ? C54 C59 H59B 109.5 . . ? H59A C59 H59B 109.5 . . ? C54 C59 H59C 109.5 . . ? H59A C59 H59C 109.5 . . ? H59B C59 H59C 109.5 . . ? C55 C60 H60A 109.5 . . ? C55 C60 H60B 109.5 . . ? H60A C60 H60B 109.5 . . ? C55 C60 H60C 109.5 . . ? H60A C60 H60C 109.5 . . ? H60B C60 H60C 109.5 . . ? C62 C61 Ru2 70.1(3) . . ? C62 C61 H61A 116.6 . . ? Ru2 C61 H61A 116.6 . . ? C62 C61 H61B 116.6 . . ? Ru2 C61 H61B 116.6 . . ? H61A C61 H61B 113.6 . . ? C63 C62 C61 116.0(4) . . ? C63 C62 Ru2 76.8(3) . . ? C61 C62 Ru2 71.7(3) . . ? C63 C62 H62 122 . . ? C61 C62 H62 122 . . ? Ru2 C62 H62 120.7 . . ? C62 C63 C64 123.1(5) . . ? C62 C63 Ru2 66.9(3) . . ? C64 C63 Ru2 120.7(4) . . ? C62 C63 H63 118.4 . . ? C64 C63 H63 118.4 . . ? Ru2 C63 H63 82.9 . . ? C63 C64 H64A 109.5 . . ? C63 C64 H64B 109.5 . . ? H64A C64 H64B 109.5 . . ? C63 C64 H64C 109.5 . . ? H64A C64 H64C 109.5 . . ? H64B C64 H64C 109.5 . . ? C66 O65 Ru2 119.2(3) . . ? O67 C66 O65 123.8(4) . . ? O67 C66 C69 121.7(4) . . ? O65 C66 C69 114.4(4) . . ? C77 N68 C69 117.6(4) . . ? C77 N68 Ru2 130.4(3) . . ? C69 N68 Ru2 111.8(3) . . ? N68 C69 C70 123.1(4) . . ? N68 C69 C66 116.8(4) . . ? C70 C69 C66 120.1(4) . . ? C69 C70 C71 119.7(4) . . ? C69 C70 H70 120.2 . . ? C71 C70 H70 120.2 . . ? C70 C71 C72 118.7(4) . . ? C70 C71 H71 120.7 . . ? C72 C71 H71 120.7 . . ? C71 C72 C77 119.1(4) . . ? C71 C72 C73 121.5(4) . . ? C77 C72 C73 119.5(4) . . ? C72 C73 C74 111.0(4) . . ? C72 C73 H73A 109.4 . . ? C74 C73 H73A 109.4 . . ? C72 C73 H73B 109.4 . . ? C74 C73 H73B 109.4 . . ? H73A C73 H73B 108 . . ? C73 C74 C75 106.7(4) . . ? C73 C74 C78 110.9(4) . . ? C75 C74 C78 88.5(3) . . ? C73 C74 H74 115.8 . . ? C75 C74 H74 115.8 . . ? C78 C74 H74 115.8 . . ? C74 C75 C76 86.6(3) . . ? C74 C75 H75A 114.2 . . ? C76 C75 H75A 114.2 . . ? C74 C75 H75B 114.2 . . ? C76 C75 H75B 114.2 . . ? H75A C75 H75B 111.4 . . ? C77 C76 C75 108.3(3) . . ? C77 C76 C78 109.3(3) . . ? C75 C76 C78 87.2(3) . . ? C77 C76 H76 116.1 . . ? C75 C76 H76 116.1 . . ? C78 C76 H76 116.1 . . ? N68 C77 C72 121.8(4) . . ? N68 C77 C76 123.5(4) . . ? C72 C77 C76 114.6(4) . . ? C79 C78 C80 109.0(4) . . ? C79 C78 C74 112.7(4) . . ? C80 C78 C74 118.7(4) . . ? C79 C78 C76 110.3(4) . . ? C80 C78 C76 119.5(4) . . ? C74 C78 C76 84.9(3) . . ? C78 C79 H79A 109.5 . . ? C78 C79 H79B 109.5 . . ? H79A C79 H79B 109.5 . . ? C78 C79 H79C 109.5 . . ? H79A C79 H79C 109.5 . . ? H79B C79 H79C 109.5 . . ? C78 C80 H80A 109.5 . . ? C78 C80 H80B 109.5 . . ? H80A C80 H80B 109.5 . . ? C78 C80 H80C 109.5 . . ? H80A C80 H80C 109.5 . . ? H80B C80 H80C 109.5 . . ? F105 P101 F101 90.3(3) . . ? F105 P101 F102 179.3(2) . . ? F101 P101 F102 90.1(3) . . ? F105 P101 F103 90.4(3) . . ? F101 P101 F103 90.2(3) . . ? F102 P101 F103 90.1(3) . . ? F105 P101 F106 89.6(3) . . ? F101 P101 F106 91.9(3) . . ? F102 P101 F106 89.8(3) . . ? F103 P101 F106 178.0(3) . . ? F105 P101 F104 90.0(3) . . ? F101 P101 F104 178.8(3) . . ? F102 P101 F104 89.7(3) . . ? F103 P101 F104 91.0(3) . . ? F106 P101 F104 86.9(2) . . ? F112 P111 F116 85.2(3) . . ? F112 P111 F114 178.8(3) . . ? F116 P111 F114 93.6(2) . . ? F112 P111 F113 91.5(4) . . ? F116 P111 F113 89.5(3) . . ? F114 P111 F113 88.9(4) . . ? F112 P111 F115 95.1(3) . . ? F116 P111 F115 178.5(2) . . ? F114 P111 F115 86.1(2) . . ? F113 P111 F115 89.0(3) . . ? F112 P111 F213 131.4(5) . . ? F116 P111 F213 85.6(4) . . ? F114 P111 F213 48.8(5) . . ? F115 P111 F213 93.1(4) . . ? F112 P111 F211 49.3(5) . . ? F116 P111 F211 97.5(4) . . ? F114 P111 F211 130.6(5) . . ? F113 P111 F211 138.9(5) . . ? F115 P111 F211 83.8(4) . . ? F213 P111 F211 176.9(5) . . ? F112 P111 F111 90.3(4) . . ? F116 P111 F111 92.1(3) . . ? F114 P111 F111 89.4(4) . . ? F113 P111 F111 177.6(4) . . ? F115 P111 F111 89.3(3) . . ? F213 P111 F111 137.7(5) . . ? F112 P111 F214 141.2(6) . . ? F116 P111 F214 89.0(4) . . ? F113 P111 F214 126.8(5) . . ? F115 P111 F214 91.7(4) . . ? F213 P111 F214 86.0(6) . . ? F211 P111 F214 93.9(6) . . ? F111 P111 F214 51.6(5) . . ? F116 P111 F212 94.2(3) . . ? F114 P111 F212 136.8(6) . . ? F113 P111 F212 48.8(5) . . ? F115 P111 F212 85.0(3) . . ? F213 P111 F212 89.7(6) . . ? F211 P111 F212 90.2(6) . . ? F111 P111 F212 132.6(5) . . ? F214 P111 F212 174.4(6) . . ? F211 F111 F214 132.9(11) . . ? F211 F111 P111 68.7(7) . . ? F214 F111 P111 64.5(6) . . ? F111 F211 F112 128.5(11) . . ? F111 F211 P111 68.8(7) . . ? F112 F211 P111 62.7(6) . . ? F214 F114 F213 136.2(10) . . ? F214 F114 P111 72.5(8) . . ? F213 F114 P111 66.4(6) . . ? F114 F214 F111 132.1(12) . . ? F114 F214 P111 69.3(8) . . ? F111 F214 P111 63.9(5) . . ? F213 F113 F212 137.4(11) . . ? F213 F113 P111 70.5(8) . . ? F212 F113 P111 66.9(6) . . ? F113 F213 F114 131.7(12) . . ? F113 F213 P111 68.6(7) . . ? F114 F213 P111 64.8(6) . . ? F212 F112 F211 132.5(9) . . ? F212 F112 P111 71.6(6) . . ? F211 F112 P111 67.9(6) . . ? F112 F212 F113 126.7(11) . . ? F112 F212 P111 64.6(7) . . ? F113 F212 P111 64.3(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 O15 Ru1 C1 C2 145.7(2) . . . . ? N18 Ru1 C1 C2 -137.1(3) . . . . ? C12 Ru1 C1 C2 -46.5(4) . . . . ? C4 Ru1 C1 C2 80.4(3) . . . . ? C5 Ru1 C1 C2 119.4(4) . . . . ? C11 Ru1 C1 C2 -49.2(3) . . . . ? C3 Ru1 C1 C2 37.5(3) . . . . ? C13 Ru1 C1 C2 24.5(5) . . . . ? O15 Ru1 C1 C5 26.3(3) . . . . ? N18 Ru1 C1 C5 103.5(3) . . . . ? C12 Ru1 C1 C5 -165.9(3) . . . . ? C4 Ru1 C1 C5 -39.0(3) . . . . ? C11 Ru1 C1 C5 -168.6(3) . . . . ? C3 Ru1 C1 C5 -81.9(3) . . . . ? C2 Ru1 C1 C5 -119.4(4) . . . . ? C13 Ru1 C1 C5 -94.9(4) . . . . ? O15 Ru1 C1 C6 -90.7(4) . . . . ? N18 Ru1 C1 C6 -13.6(4) . . . . ? C12 Ru1 C1 C6 77.1(6) . . . . ? C4 Ru1 C1 C6 -156.0(5) . . . . ? C5 Ru1 C1 C6 -117.0(5) . . . . ? C11 Ru1 C1 C6 74.4(5) . . . . ? C3 Ru1 C1 C6 161.0(5) . . . . ? C2 Ru1 C1 C6 123.6(5) . . . . ? C13 Ru1 C1 C6 148.1(4) . . . . ? C5 C1 C2 C3 -2.3(5) . . . . ? C6 C1 C2 C3 173.0(4) . . . . ? Ru1 C1 C2 C3 -60.7(3) . . . . ? C5 C1 C2 C7 -172.7(4) . . . . ? C6 C1 C2 C7 2.6(7) . . . . ? Ru1 C1 C2 C7 128.9(5) . . . . ? C5 C1 C2 Ru1 58.4(3) . . . . ? C6 C1 C2 Ru1 -126.3(4) . . . . ? O15 Ru1 C2 C1 -59.1(4) . . . . ? N18 Ru1 C2 C1 49.8(3) . . . . ? C12 Ru1 C2 C1 154.2(3) . . . . ? C4 Ru1 C2 C1 -80.4(3) . . . . ? C5 Ru1 C2 C1 -36.6(3) . . . . ? C11 Ru1 C2 C1 134.7(3) . . . . ? C3 Ru1 C2 C1 -117.9(4) . . . . ? C13 Ru1 C2 C1 -165.9(3) . . . . ? O15 Ru1 C2 C3 58.9(4) . . . . ? N18 Ru1 C2 C3 167.8(3) . . . . ? C12 Ru1 C2 C3 -87.9(3) . . . . ? C4 Ru1 C2 C3 37.5(3) . . . . ? C5 Ru1 C2 C3 81.3(3) . . . . ? C11 Ru1 C2 C3 -107.4(3) . . . . ? C1 Ru1 C2 C3 117.9(4) . . . . ? C13 Ru1 C2 C3 -48.0(3) . . . . ? O15 Ru1 C2 C7 178.3(4) . . . . ? N18 Ru1 C2 C7 -72.8(5) . . . . ? C12 Ru1 C2 C7 31.5(5) . . . . ? C4 Ru1 C2 C7 156.9(5) . . . . ? C5 Ru1 C2 C7 -159.3(5) . . . . ? C11 Ru1 C2 C7 12.0(4) . . . . ? C3 Ru1 C2 C7 119.4(6) . . . . ? C1 Ru1 C2 C7 -122.7(5) . . . . ? C13 Ru1 C2 C7 71.4(5) . . . . ? C1 C2 C3 C4 1.8(5) . . . . ? C7 C2 C3 C4 172.4(4) . . . . ? Ru1 C2 C3 C4 -60.4(3) . . . . ? C1 C2 C3 C8 -169.3(4) . . . . ? C7 C2 C3 C8 1.2(7) . . . . ? Ru1 C2 C3 C8 128.4(5) . . . . ? C1 C2 C3 Ru1 62.2(3) . . . . ? C7 C2 C3 Ru1 -127.2(4) . . . . ? O15 Ru1 C3 C4 -28.2(3) . . . . ? N18 Ru1 C3 C4 93.7(4) . . . . ? C12 Ru1 C3 C4 -132.4(3) . . . . ? C5 Ru1 C3 C4 39.6(2) . . . . ? C11 Ru1 C3 C4 -168.6(3) . . . . ? C2 Ru1 C3 C4 117.9(4) . . . . ? C1 Ru1 C3 C4 81.8(3) . . . . ? C13 Ru1 C3 C4 -105.2(3) . . . . ? O15 Ru1 C3 C2 -146.2(3) . . . . ? N18 Ru1 C3 C2 -24.3(5) . . . . ? C12 Ru1 C3 C2 109.7(3) . . . . ? C4 Ru1 C3 C2 -117.9(4) . . . . ? C5 Ru1 C3 C2 -78.3(3) . . . . ? C11 Ru1 C3 C2 73.4(3) . . . . ? C1 Ru1 C3 C2 -36.1(3) . . . . ? C13 Ru1 C3 C2 136.9(3) . . . . ? O15 Ru1 C3 C8 92.2(5) . . . . ? N18 Ru1 C3 C8 -145.8(4) . . . . ? C12 Ru1 C3 C8 -11.9(5) . . . . ? C4 Ru1 C3 C8 120.5(6) . . . . ? C5 Ru1 C3 C8 160.1(5) . . . . ? C11 Ru1 C3 C8 -48.1(5) . . . . ? C2 Ru1 C3 C8 -121.6(6) . . . . ? C1 Ru1 C3 C8 -157.7(5) . . . . ? C13 Ru1 C3 C8 15.3(5) . . . . ? C2 C3 C4 C5 -0.7(5) . . . . ? C8 C3 C4 C5 170.3(4) . . . . ? Ru1 C3 C4 C5 -63.7(3) . . . . ? C2 C3 C4 C9 -176.0(4) . . . . ? C8 C3 C4 C9 -5.1(8) . . . . ? Ru1 C3 C4 C9 120.9(4) . . . . ? C2 C3 C4 Ru1 63.1(3) . . . . ? C8 C3 C4 Ru1 -125.9(5) . . . . ? O15 Ru1 C4 C3 155.3(3) . . . . ? N18 Ru1 C4 C3 -138.7(3) . . . . ? C12 Ru1 C4 C3 68.2(3) . . . . ? C5 Ru1 C4 C3 -114.7(4) . . . . ? C11 Ru1 C4 C3 15.7(4) . . . . ? C2 Ru1 C4 C3 -36.8(3) . . . . ? C1 Ru1 C4 C3 -77.2(3) . . . . ? C13 Ru1 C4 C3 76.0(3) . . . . ? O15 Ru1 C4 C5 -90.0(3) . . . . ? N18 Ru1 C4 C5 -24.0(4) . . . . ? C12 Ru1 C4 C5 -177.2(3) . . . . ? C11 Ru1 C4 C5 130.4(3) . . . . ? C3 Ru1 C4 C5 114.7(4) . . . . ? C2 Ru1 C4 C5 77.9(3) . . . . ? C1 Ru1 C4 C5 37.5(3) . . . . ? C13 Ru1 C4 C5 -169.4(3) . . . . ? O15 Ru1 C4 C9 30.5(4) . . . . ? N18 Ru1 C4 C9 96.5(4) . . . . ? C12 Ru1 C4 C9 -56.7(5) . . . . ? C5 Ru1 C4 C9 120.5(6) . . . . ? C11 Ru1 C4 C9 -109.1(4) . . . . ? C3 Ru1 C4 C9 -124.8(5) . . . . ? C2 Ru1 C4 C9 -161.6(5) . . . . ? C1 Ru1 C4 C9 158.0(5) . . . . ? C13 Ru1 C4 C9 -48.9(4) . . . . ? C2 C1 C5 C4 1.9(5) . . . . ? C6 C1 C5 C4 -173.6(4) . . . . ? Ru1 C1 C5 C4 62.9(3) . . . . ? C2 C1 C5 C10 176.2(4) . . . . ? C6 C1 C5 C10 0.7(7) . . . . ? Ru1 C1 C5 C10 -122.9(4) . . . . ? C2 C1 C5 Ru1 -61.0(3) . . . . ? C6 C1 C5 Ru1 123.5(4) . . . . ? C3 C4 C5 C1 -0.7(5) . . . . ? C9 C4 C5 C1 174.8(4) . . . . ? Ru1 C4 C5 C1 -65.9(3) . . . . ? C3 C4 C5 C10 -175.1(4) . . . . ? C9 C4 C5 C10 0.4(7) . . . . ? Ru1 C4 C5 C10 119.7(4) . . . . ? C3 C4 C5 Ru1 65.2(3) . . . . ? C9 C4 C5 Ru1 -119.3(4) . . . . ? O15 Ru1 C5 C1 -157.3(3) . . . . ? N18 Ru1 C5 C1 -80.4(3) . . . . ? C4 Ru1 C5 C1 116.2(4) . . . . ? C11 Ru1 C5 C1 19.6(4) . . . . ? C3 Ru1 C5 C1 77.5(3) . . . . ? C2 Ru1 C5 C1 35.3(2) . . . . ? C13 Ru1 C5 C1 131.1(3) . . . . ? O15 Ru1 C5 C4 86.5(3) . . . . ? N18 Ru1 C5 C4 163.4(3) . . . . ? C11 Ru1 C5 C4 -96.7(4) . . . . ? C3 Ru1 C5 C4 -38.8(3) . . . . ? C2 Ru1 C5 C4 -80.9(3) . . . . ? C1 Ru1 C5 C4 -116.2(4) . . . . ? C13 Ru1 C5 C4 14.8(4) . . . . ? O15 Ru1 C5 C10 -33.2(4) . . . . ? N18 Ru1 C5 C10 43.7(4) . . . . ? C4 Ru1 C5 C10 -119.7(5) . . . . ? C11 Ru1 C5 C10 143.7(4) . . . . ? C3 Ru1 C5 C10 -158.4(4) . . . . ? C2 Ru1 C5 C10 159.5(4) . . . . ? C1 Ru1 C5 C10 124.1(5) . . . . ? C13 Ru1 C5 C10 -104.8(4) . . . . ? O15 Ru1 C11 C12 -18.7(3) . . . . ? N18 Ru1 C11 C12 -91.1(3) . . . . ? C4 Ru1 C11 C12 106.3(3) . . . . ? C5 Ru1 C11 C12 165.2(3) . . . . ? C3 Ru1 C11 C12 115.9(3) . . . . ? C2 Ru1 C11 C12 151.4(3) . . . . ? C1 Ru1 C11 C12 177.7(3) . . . . ? C13 Ru1 C11 C12 32.9(3) . . . . ? Ru1 C11 C12 C13 -64.7(4) . . . . ? O15 Ru1 C12 C13 -70.7(3) . . . . ? N18 Ru1 C12 C13 -148.5(3) . . . . ? C4 Ru1 C12 C13 13.2(4) . . . . ? C11 Ru1 C12 C13 124.0(4) . . . . ? C3 Ru1 C12 C13 50.8(3) . . . . ? C2 Ru1 C12 C13 91.0(3) . . . . ? C1 Ru1 C12 C13 119.8(4) . . . . ? O15 Ru1 C12 C11 165.3(3) . . . . ? N18 Ru1 C12 C11 87.5(3) . . . . ? C4 Ru1 C12 C11 -110.7(3) . . . . ? C3 Ru1 C12 C11 -73.2(3) . . . . ? C2 Ru1 C12 C11 -33.0(3) . . . . ? C1 Ru1 C12 C11 -4.1(5) . . . . ? C13 Ru1 C12 C11 -124.0(4) . . . . ? C11 C12 C13 C14 175.1(4) . . . . ? Ru1 C12 C13 C14 113.1(5) . . . . ? C11 C12 C13 Ru1 62.0(3) . . . . ? O15 Ru1 C13 C12 106.7(3) . . . . ? N18 Ru1 C13 C12 36.6(4) . . . . ? C4 Ru1 C13 C12 -170.2(3) . . . . ? C5 Ru1 C13 C12 -179.4(3) . . . . ? C11 Ru1 C13 C12 -34.4(3) . . . . ? C3 Ru1 C13 C12 -133.7(3) . . . . ? C2 Ru1 C13 C12 -107.0(3) . . . . ? C1 Ru1 C13 C12 -122.3(4) . . . . ? O15 Ru1 C13 C14 -9.4(4) . . . . ? N18 Ru1 C13 C14 -79.6(5) . . . . ? C12 Ru1 C13 C14 -116.1(6) . . . . ? C4 Ru1 C13 C14 73.7(4) . . . . ? C5 Ru1 C13 C14 64.4(5) . . . . ? C11 Ru1 C13 C14 -150.5(5) . . . . ? C3 Ru1 C13 C14 110.2(4) . . . . ? C2 Ru1 C13 C14 136.8(4) . . . . ? C1 Ru1 C13 C14 121.5(4) . . . . ? N18 Ru1 O15 C16 -7.0(3) . . . . ? C12 Ru1 O15 C16 -95.3(3) . . . . ? C4 Ru1 O15 C16 132.6(3) . . . . ? C5 Ru1 O15 C16 93.9(3) . . . . ? C11 Ru1 O15 C16 -83.9(4) . . . . ? C3 Ru1 O15 C16 149.5(3) . . . . ? C2 Ru1 O15 C16 113.6(4) . . . . ? C1 Ru1 O15 C16 78.4(4) . . . . ? C13 Ru1 O15 C16 -129.7(4) . . . . ? Ru1 O15 C16 O17 -173.1(4) . . . . ? Ru1 O15 C16 C19 8.1(5) . . . . ? O15 Ru1 N18 C27 -178.0(4) . . . . ? C12 Ru1 N18 C27 -86.0(4) . . . . ? C4 Ru1 N18 C27 113.6(4) . . . . ? C5 Ru1 N18 C27 98.6(4) . . . . ? C11 Ru1 N18 C27 -48.2(4) . . . . ? C3 Ru1 N18 C27 51.8(5) . . . . ? C2 Ru1 N18 C27 35.6(4) . . . . ? C1 Ru1 N18 C27 62.1(4) . . . . ? C13 Ru1 N18 C27 -106.6(4) . . . . ? O15 Ru1 N18 C19 4.3(3) . . . . ? C12 Ru1 N18 C19 96.2(3) . . . . ? C4 Ru1 N18 C19 -64.2(4) . . . . ? C5 Ru1 N18 C19 -79.1(3) . . . . ? C11 Ru1 N18 C19 134.0(3) . . . . ? C3 Ru1 N18 C19 -126.0(4) . . . . ? C2 Ru1 N18 C19 -142.2(3) . . . . ? C1 Ru1 N18 C19 -115.6(3) . . . . ? C13 Ru1 N18 C19 75.6(3) . . . . ? C27 N18 C19 C20 2.7(6) . . . . ? Ru1 N18 C19 C20 -179.2(4) . . . . ? C27 N18 C19 C16 -179.8(4) . . . . ? Ru1 N18 C19 C16 -1.7(5) . . . . ? O17 C16 C19 C20 -5.2(7) . . . . ? O15 C16 C19 C20 173.6(4) . . . . ? O17 C16 C19 N18 177.2(4) . . . . ? O15 C16 C19 N18 -4.0(6) . . . . ? N18 C19 C20 C21 0.4(7) . . . . ? C16 C19 C20 C21 -177.0(5) . . . . ? C19 C20 C21 C22 -1.0(8) . . . . ? C20 C21 C22 C27 -1.3(7) . . . . ? C20 C21 C22 C23 179.5(5) . . . . ? C21 C22 C23 C24 178.6(5) . . . . ? C27 C22 C23 C24 -0.6(6) . . . . ? C22 C23 C24 C25 -48.8(5) . . . . ? C22 C23 C24 C28 47.2(5) . . . . ? C23 C24 C25 C26 85.0(4) . . . . ? C28 C24 C25 C26 -27.5(4) . . . . ? C24 C25 C26 C27 -81.7(4) . . . . ? C24 C25 C26 C28 27.2(4) . . . . ? C19 N18 C27 C22 -5.2(6) . . . . ? Ru1 N18 C27 C22 177.2(3) . . . . ? C19 N18 C27 C26 176.5(4) . . . . ? Ru1 N18 C27 C26 -1.1(6) . . . . ? C21 C22 C27 N18 4.6(7) . . . . ? C23 C22 C27 N18 -176.2(4) . . . . ? C21 C22 C27 C26 -177.0(4) . . . . ? C23 C22 C27 C26 2.2(6) . . . . ? C25 C26 C27 N18 -137.4(4) . . . . ? C28 C26 C27 N18 129.4(4) . . . . ? C25 C26 C27 C22 44.2(5) . . . . ? C28 C26 C27 C22 -49.0(5) . . . . ? C23 C24 C28 C29 39.6(6) . . . . ? C25 C24 C28 C29 148.3(5) . . . . ? C23 C24 C28 C30 169.1(5) . . . . ? C25 C24 C28 C30 -82.2(5) . . . . ? C23 C24 C28 C26 -81.4(4) . . . . ? C25 C24 C28 C26 27.3(4) . . . . ? C27 C26 C28 C29 -38.5(5) . . . . ? C25 C26 C28 C29 -146.0(5) . . . . ? C27 C26 C28 C30 -167.7(4) . . . . ? C25 C26 C28 C30 84.8(5) . . . . ? C27 C26 C28 C24 80.5(4) . . . . ? C25 C26 C28 C24 -26.9(4) . . . . ? O65 Ru2 C51 C55 -55.6(4) . . . . ? C62 Ru2 C51 C55 158.4(3) . . . . ? N68 Ru2 C51 C55 51.6(3) . . . . ? C53 Ru2 C51 C55 -79.7(3) . . . . ? C61 Ru2 C51 C55 138.0(3) . . . . ? C54 Ru2 C51 C55 -36.2(3) . . . . ? C52 Ru2 C51 C55 -117.9(4) . . . . ? C63 Ru2 C51 C55 -161.6(3) . . . . ? O65 Ru2 C51 C52 62.2(4) . . . . ? C62 Ru2 C51 C52 -83.7(3) . . . . ? N68 Ru2 C51 C52 169.4(2) . . . . ? C53 Ru2 C51 C52 38.2(3) . . . . ? C61 Ru2 C51 C52 -104.2(3) . . . . ? C54 Ru2 C51 C52 81.7(3) . . . . ? C63 Ru2 C51 C52 -43.7(3) . . . . ? C55 Ru2 C51 C52 117.9(4) . . . . ? O65 Ru2 C51 C56 -178.5(3) . . . . ? C62 Ru2 C51 C56 35.6(5) . . . . ? N68 Ru2 C51 C56 -71.3(4) . . . . ? C53 Ru2 C51 C56 157.5(5) . . . . ? C61 Ru2 C51 C56 15.1(4) . . . . ? C54 Ru2 C51 C56 -159.0(5) . . . . ? C52 Ru2 C51 C56 119.3(5) . . . . ? C63 Ru2 C51 C56 75.6(4) . . . . ? C55 Ru2 C51 C56 -122.9(5) . . . . ? C55 C51 C52 C53 2.3(5) . . . . ? C56 C51 C52 C53 173.1(4) . . . . ? Ru2 C51 C52 C53 -60.0(3) . . . . ? C55 C51 C52 C57 -168.9(4) . . . . ? C56 C51 C52 C57 1.8(7) . . . . ? Ru2 C51 C52 C57 128.8(4) . . . . ? C55 C51 C52 Ru2 62.3(3) . . . . ? C56 C51 C52 Ru2 -126.9(4) . . . . ? O65 Ru2 C52 C53 -28.1(3) . . . . ? C62 Ru2 C52 C53 -129.7(3) . . . . ? N68 Ru2 C52 C53 96.3(4) . . . . ? C61 Ru2 C52 C53 -166.4(3) . . . . ? C54 Ru2 C52 C53 38.6(3) . . . . ? C63 Ru2 C52 C53 -102.8(3) . . . . ? C51 Ru2 C52 C53 116.8(4) . . . . ? C55 Ru2 C52 C53 80.4(3) . . . . ? O65 Ru2 C52 C51 -144.9(2) . . . . ? C62 Ru2 C52 C51 113.5(3) . . . . ? N68 Ru2 C52 C51 -20.5(5) . . . . ? C53 Ru2 C52 C51 -116.8(4) . . . . ? C61 Ru2 C52 C51 76.8(3) . . . . ? C54 Ru2 C52 C51 -78.2(3) . . . . ? C63 Ru2 C52 C51 140.4(3) . . . . ? C55 Ru2 C52 C51 -36.5(3) . . . . ? O65 Ru2 C52 C57 94.1(4) . . . . ? C62 Ru2 C52 C57 -7.5(5) . . . . ? N68 Ru2 C52 C57 -141.5(4) . . . . ? C53 Ru2 C52 C57 122.2(5) . . . . ? C61 Ru2 C52 C57 -44.2(5) . . . . ? C54 Ru2 C52 C57 160.9(5) . . . . ? C63 Ru2 C52 C57 19.4(4) . . . . ? C51 Ru2 C52 C57 -121.0(5) . . . . ? C55 Ru2 C52 C57 -157.4(5) . . . . ? C51 C52 C53 C54 -1.1(4) . . . . ? C57 C52 C53 C54 169.7(4) . . . . ? Ru2 C52 C53 C54 -64.2(3) . . . . ? C51 C52 C53 C58 -177.3(4) . . . . ? C57 C52 C53 C58 -6.5(7) . . . . ? Ru2 C52 C53 C58 119.5(4) . . . . ? C51 C52 C53 Ru2 63.2(3) . . . . ? C57 C52 C53 Ru2 -126.0(4) . . . . ? O65 Ru2 C53 C54 -88.0(3) . . . . ? C62 Ru2 C53 C54 -174.2(3) . . . . ? N68 Ru2 C53 C54 -21.0(4) . . . . ? C61 Ru2 C53 C54 134.5(3) . . . . ? C52 Ru2 C53 C54 116.1(4) . . . . ? C63 Ru2 C53 C54 -167.2(3) . . . . ? C51 Ru2 C53 C54 78.7(3) . . . . ? C55 Ru2 C53 C54 37.6(3) . . . . ? O65 Ru2 C53 C52 155.9(3) . . . . ? C62 Ru2 C53 C52 69.8(3) . . . . ? N68 Ru2 C53 C52 -137.0(3) . . . . ? C61 Ru2 C53 C52 18.5(4) . . . . ? C54 Ru2 C53 C52 -116.1(4) . . . . ? C63 Ru2 C53 C52 76.7(3) . . . . ? C51 Ru2 C53 C52 -37.4(3) . . . . ? C55 Ru2 C53 C52 -78.4(3) . . . . ? O65 Ru2 C53 C58 33.0(4) . . . . ? C62 Ru2 C53 C58 -53.2(5) . . . . ? N68 Ru2 C53 C58 100.0(4) . . . . ? C61 Ru2 C53 C58 -104.4(4) . . . . ? C54 Ru2 C53 C58 121.0(5) . . . . ? C52 Ru2 C53 C58 -122.9(5) . . . . ? C63 Ru2 C53 C58 -46.2(4) . . . . ? C51 Ru2 C53 C58 -160.3(5) . . . . ? C55 Ru2 C53 C58 158.6(5) . . . . ? C52 C53 C54 C55 -0.6(5) . . . . ? C58 C53 C54 C55 175.7(4) . . . . ? Ru2 C53 C54 C55 -66.1(3) . . . . ? C52 C53 C54 C59 -174.6(4) . . . . ? C58 C53 C54 C59 1.6(7) . . . . ? Ru2 C53 C54 C59 119.8(4) . . . . ? C52 C53 C54 Ru2 65.6(3) . . . . ? C58 C53 C54 Ru2 -118.2(4) . . . . ? O65 Ru2 C54 C55 -155.3(3) . . . . ? C62 Ru2 C54 C55 136.3(8) . . . . ? N68 Ru2 C54 C55 -78.7(3) . . . . ? C53 Ru2 C54 C55 115.7(4) . . . . ? C61 Ru2 C54 C55 24.4(4) . . . . ? C52 Ru2 C54 C55 77.5(3) . . . . ? C63 Ru2 C54 C55 132.7(3) . . . . ? C51 Ru2 C54 C55 35.6(2) . . . . ? O65 Ru2 C54 C53 89.0(3) . . . . ? C62 Ru2 C54 C53 20.6(9) . . . . ? N68 Ru2 C54 C53 165.6(3) . . . . ? C61 Ru2 C54 C53 -91.4(4) . . . . ? C52 Ru2 C54 C53 -38.2(3) . . . . ? C63 Ru2 C54 C53 17.0(4) . . . . ? C51 Ru2 C54 C53 -80.2(3) . . . . ? C55 Ru2 C54 C53 -115.7(4) . . . . ? O65 Ru2 C54 C59 -31.1(4) . . . . ? C62 Ru2 C54 C59 -99.5(9) . . . . ? N68 Ru2 C54 C59 45.5(4) . . . . ? C53 Ru2 C54 C59 -120.1(5) . . . . ? C61 Ru2 C54 C59 148.5(4) . . . . ? C52 Ru2 C54 C59 -158.3(5) . . . . ? C63 Ru2 C54 C59 -103.1(4) . . . . ? C51 Ru2 C54 C59 159.7(5) . . . . ? C55 Ru2 C54 C59 124.2(5) . . . . ? C53 C54 C55 C51 2.0(5) . . . . ? C59 C54 C55 C51 176.0(4) . . . . ? Ru2 C54 C55 C51 -60.5(3) . . . . ? C53 C54 C55 C60 -172.2(4) . . . . ? C59 C54 C55 C60 1.8(7) . . . . ? Ru2 C54 C55 C60 125.2(4) . . . . ? C53 C54 C55 Ru2 62.6(3) . . . . ? C59 C54 C55 Ru2 -123.4(5) . . . . ? C52 C51 C55 C54 -2.7(5) . . . . ? C56 C51 C55 C54 -173.3(4) . . . . ? Ru2 C51 C55 C54 58.2(3) . . . . ? C52 C51 C55 C60 171.4(4) . . . . ? C56 C51 C55 C60 0.8(7) . . . . ? Ru2 C51 C55 C60 -127.7(4) . . . . ? C52 C51 C55 Ru2 -60.9(3) . . . . ? C56 C51 C55 Ru2 128.5(4) . . . . ? O65 Ru2 C55 C54 28.4(3) . . . . ? C62 Ru2 C55 C54 -161.3(3) . . . . ? N68 Ru2 C55 C54 105.1(3) . . . . ? C53 Ru2 C55 C54 -39.1(3) . . . . ? C61 Ru2 C55 C54 -166.4(3) . . . . ? C52 Ru2 C55 C54 -82.3(3) . . . . ? C63 Ru2 C55 C54 -88.1(4) . . . . ? C51 Ru2 C55 C54 -119.7(4) . . . . ? O65 Ru2 C55 C51 148.0(2) . . . . ? C62 Ru2 C55 C51 -41.6(4) . . . . ? N68 Ru2 C55 C51 -135.3(3) . . . . ? C53 Ru2 C55 C51 80.5(3) . . . . ? C61 Ru2 C55 C51 -46.7(3) . . . . ? C54 Ru2 C55 C51 119.7(4) . . . . ? C52 Ru2 C55 C51 37.3(3) . . . . ? C63 Ru2 C55 C51 31.6(4) . . . . ? O65 Ru2 C55 C60 -89.0(4) . . . . ? C62 Ru2 C55 C60 81.4(5) . . . . ? N68 Ru2 C55 C60 -12.3(4) . . . . ? C53 Ru2 C55 C60 -156.5(5) . . . . ? C61 Ru2 C55 C60 76.3(5) . . . . ? C54 Ru2 C55 C60 -117.3(5) . . . . ? C52 Ru2 C55 C60 160.3(5) . . . . ? C63 Ru2 C55 C60 154.6(4) . . . . ? C51 Ru2 C55 C60 123.0(5) . . . . ? O65 Ru2 C61 C62 -19.9(3) . . . . ? N68 Ru2 C61 C62 -93.1(3) . . . . ? C53 Ru2 C61 C62 103.3(3) . . . . ? C54 Ru2 C61 C62 160.5(3) . . . . ? C52 Ru2 C61 C62 114.6(3) . . . . ? C63 Ru2 C61 C62 33.2(3) . . . . ? C51 Ru2 C61 C62 150.6(3) . . . . ? C55 Ru2 C61 C62 176.1(3) . . . . ? Ru2 C61 C62 C63 -64.6(4) . . . . ? O65 Ru2 C62 C63 -72.5(3) . . . . ? N68 Ru2 C62 C63 -150.2(3) . . . . ? C53 Ru2 C62 C63 11.8(4) . . . . ? C61 Ru2 C62 C63 123.4(4) . . . . ? C54 Ru2 C62 C63 -4.6(10) . . . . ? C52 Ru2 C62 C63 49.6(4) . . . . ? C51 Ru2 C62 C63 89.1(3) . . . . ? C55 Ru2 C62 C63 116.0(4) . . . . ? O65 Ru2 C62 C61 164.0(3) . . . . ? N68 Ru2 C62 C61 86.4(3) . . . . ? C53 Ru2 C62 C61 -111.6(3) . . . . ? C54 Ru2 C62 C61 -128.0(8) . . . . ? C52 Ru2 C62 C61 -73.9(3) . . . . ? C63 Ru2 C62 C61 -123.4(4) . . . . ? C51 Ru2 C62 C61 -34.3(3) . . . . ? C55 Ru2 C62 C61 -7.5(5) . . . . ? C61 C62 C63 C64 174.4(5) . . . . ? Ru2 C62 C63 C64 112.6(5) . . . . ? C61 C62 C63 Ru2 61.8(4) . . . . ? O65 Ru2 C63 C62 104.0(3) . . . . ? N68 Ru2 C63 C62 35.6(4) . . . . ? C53 Ru2 C63 C62 -170.9(3) . . . . ? C61 Ru2 C63 C62 -34.9(3) . . . . ? C54 Ru2 C63 C62 178.7(3) . . . . ? C52 Ru2 C63 C62 -134.0(3) . . . . ? C51 Ru2 C63 C62 -109.3(3) . . . . ? C55 Ru2 C63 C62 -129.0(3) . . . . ? O65 Ru2 C63 C64 -11.9(4) . . . . ? C62 Ru2 C63 C64 -116.0(5) . . . . ? N68 Ru2 C63 C64 -80.4(4) . . . . ? C53 Ru2 C63 C64 73.1(4) . . . . ? C61 Ru2 C63 C64 -150.9(4) . . . . ? C54 Ru2 C63 C64 62.7(5) . . . . ? C52 Ru2 C63 C64 110.0(4) . . . . ? C51 Ru2 C63 C64 134.7(4) . . . . ? C55 Ru2 C63 C64 115.0(4) . . . . ? C62 Ru2 O65 C66 -92.8(3) . . . . ? N68 Ru2 O65 C66 -2.2(3) . . . . ? C53 Ru2 O65 C66 137.6(3) . . . . ? C61 Ru2 O65 C66 -80.6(4) . . . . ? C54 Ru2 O65 C66 99.2(3) . . . . ? C52 Ru2 O65 C66 154.4(3) . . . . ? C63 Ru2 O65 C66 -127.8(3) . . . . ? C51 Ru2 O65 C66 116.4(4) . . . . ? C55 Ru2 O65 C66 82.6(3) . . . . ? Ru2 O65 C66 O67 -179.4(3) . . . . ? Ru2 O65 C66 C69 0.8(5) . . . . ? O65 Ru2 N68 C77 178.3(4) . . . . ? C62 Ru2 N68 C77 -92.2(4) . . . . ? C53 Ru2 N68 C77 108.2(4) . . . . ? C61 Ru2 N68 C77 -54.0(4) . . . . ? C54 Ru2 N68 C77 95.2(4) . . . . ? C52 Ru2 N68 C77 45.2(5) . . . . ? C63 Ru2 N68 C77 -112.3(4) . . . . ? C51 Ru2 N68 C77 31.6(4) . . . . ? C55 Ru2 N68 C77 59.2(4) . . . . ? O65 Ru2 N68 C69 3.2(3) . . . . ? C62 Ru2 N68 C69 92.8(3) . . . . ? C53 Ru2 N68 C69 -66.9(4) . . . . ? C61 Ru2 N68 C69 130.9(3) . . . . ? C54 Ru2 N68 C69 -79.9(3) . . . . ? C52 Ru2 N68 C69 -129.8(4) . . . . ? C63 Ru2 N68 C69 72.6(3) . . . . ? C51 Ru2 N68 C69 -143.4(3) . . . . ? C55 Ru2 N68 C69 -115.9(3) . . . . ? C77 N68 C69 C70 1.3(6) . . . . ? Ru2 N68 C69 C70 177.1(3) . . . . ? C77 N68 C69 C66 -179.6(4) . . . . ? Ru2 N68 C69 C66 -3.9(4) . . . . ? O67 C66 C69 N68 -177.6(4) . . . . ? O65 C66 C69 N68 2.3(6) . . . . ? O67 C66 C69 C70 1.5(7) . . . . ? O65 C66 C69 C70 -178.7(4) . . . . ? N68 C69 C70 C71 0.8(7) . . . . ? C66 C69 C70 C71 -178.2(4) . . . . ? C69 C70 C71 C72 -0.7(6) . . . . ? C70 C71 C72 C77 -1.4(6) . . . . ? C70 C71 C72 C73 178.7(4) . . . . ? C71 C72 C73 C74 -178.5(4) . . . . ? C77 C72 C73 C74 1.6(6) . . . . ? C72 C73 C74 C75 -49.1(5) . . . . ? C72 C73 C74 C78 45.8(5) . . . . ? C73 C74 C75 C76 84.4(4) . . . . ? C78 C74 C75 C76 -27.0(3) . . . . ? C74 C75 C76 C77 -82.9(4) . . . . ? C74 C75 C76 C78 26.5(3) . . . . ? C69 N68 C77 C72 -3.5(6) . . . . ? Ru2 N68 C77 C72 -178.4(3) . . . . ? C69 N68 C77 C76 -179.9(4) . . . . ? Ru2 N68 C77 C76 5.3(6) . . . . ? C71 C72 C77 N68 3.7(6) . . . . ? C73 C72 C77 N68 -176.4(4) . . . . ? C71 C72 C77 C76 -179.7(4) . . . . ? C73 C72 C77 C76 0.2(6) . . . . ? C75 C76 C77 N68 -138.2(4) . . . . ? C78 C76 C77 N68 128.2(4) . . . . ? C75 C76 C77 C72 45.1(5) . . . . ? C78 C76 C77 C72 -48.4(5) . . . . ? C73 C74 C78 C79 169.2(4) . . . . ? C75 C74 C78 C79 -83.4(4) . . . . ? C73 C74 C78 C80 40.1(5) . . . . ? C75 C74 C78 C80 147.4(4) . . . . ? C73 C74 C78 C76 -80.9(4) . . . . ? C75 C74 C78 C76 26.4(3) . . . . ? C77 C76 C78 C79 -165.5(4) . . . . ? C75 C76 C78 C79 86.1(4) . . . . ? C77 C76 C78 C80 -38.1(5) . . . . ? C75 C76 C78 C80 -146.5(4) . . . . ? C77 C76 C78 C74 82.1(4) . . . . ? C75 C76 C78 C74 -26.3(3) . . . . ? F112 P111 F111 F211 13.6(6) . . . . ? F116 P111 F111 F211 98.8(6) . . . . ? F114 P111 F111 F211 -167.5(6) . . . . ? F115 P111 F111 F211 -81.5(6) . . . . ? F213 P111 F111 F211 -175.4(7) . . . . ? F214 P111 F111 F211 -174.1(8) . . . . ? F212 P111 F111 F211 1.1(8) . . . . ? F112 P111 F111 F214 -172.2(5) . . . . ? F116 P111 F111 F214 -87.0(5) . . . . ? F114 P111 F111 F214 6.6(5) . . . . ? F115 P111 F111 F214 92.7(5) . . . . ? F213 P111 F111 F214 -1.2(8) . . . . ? F211 P111 F111 F214 174.1(8) . . . . ? F212 P111 F111 F214 175.3(6) . . . . ? F214 F111 F211 F112 -27.9(17) . . . . ? P111 F111 F211 F112 -20.7(10) . . . . ? F214 F111 F211 P111 -7.2(10) . . . . ? F112 P111 F211 F111 -161.9(8) . . . . ? F116 P111 F211 F111 -84.9(5) . . . . ? F114 P111 F211 F111 16.5(8) . . . . ? F113 P111 F211 F111 177.1(5) . . . . ? F115 P111 F211 F111 95.9(5) . . . . ? F214 P111 F211 F111 4.6(6) . . . . ? F212 P111 F211 F111 -179.2(6) . . . . ? F116 P111 F211 F112 77.0(5) . . . . ? F114 P111 F211 F112 178.4(4) . . . . ? F113 P111 F211 F112 -21.0(8) . . . . ? F115 P111 F211 F112 -102.3(5) . . . . ? F111 P111 F211 F112 161.9(8) . . . . ? F214 P111 F211 F112 166.5(6) . . . . ? F212 P111 F211 F112 -17.3(5) . . . . ? F116 P111 F114 F214 83.7(7) . . . . ? F113 P111 F114 F214 173.2(7) . . . . ? F115 P111 F114 F214 -97.8(7) . . . . ? F213 P111 F114 F214 164.6(9) . . . . ? F211 P111 F114 F214 -19.4(9) . . . . ? F111 P111 F114 F214 -8.4(7) . . . . ? F212 P111 F114 F214 -176.2(7) . . . . ? F116 P111 F114 F213 -80.9(6) . . . . ? F113 P111 F114 F213 8.6(6) . . . . ? F115 P111 F114 F213 97.7(5) . . . . ? F211 P111 F114 F213 176.0(7) . . . . ? F111 P111 F114 F213 -173.0(6) . . . . ? F214 P111 F114 F213 -164.6(9) . . . . ? F212 P111 F114 F213 19.2(8) . . . . ? F213 F114 F214 F111 34(2) . . . . ? P111 F114 F214 F111 13.0(11) . . . . ? F213 F114 F214 P111 20.6(13) . . . . ? F211 F111 F214 F114 -6.1(19) . . . . ? P111 F111 F214 F114 -13.6(11) . . . . ? F211 F111 F214 P111 7.4(10) . . . . ? F112 P111 F214 F114 -178.2(5) . . . . ? F116 P111 F214 F114 -97.2(6) . . . . ? F113 P111 F214 F114 -8.5(9) . . . . ? F115 P111 F214 F114 81.5(6) . . . . ? F213 P111 F214 F114 -11.6(7) . . . . ? F211 P111 F214 F114 165.3(7) . . . . ? F111 P111 F214 F114 169.3(9) . . . . ? F112 P111 F214 F111 12.5(8) . . . . ? F116 P111 F214 F111 93.5(4) . . . . ? F114 P111 F214 F111 -169.3(9) . . . . ? F113 P111 F214 F111 -177.8(4) . . . . ? F115 P111 F214 F111 -87.8(4) . . . . ? F213 P111 F214 F111 179.2(5) . . . . ? F211 P111 F214 F111 -4.0(5) . . . . ? F112 P111 F113 F213 168.9(6) . . . . ? F116 P111 F113 F213 83.8(6) . . . . ? F114 P111 F113 F213 -9.9(7) . . . . ? F115 P111 F113 F213 -96.0(6) . . . . ? F211 P111 F113 F213 -175.3(8) . . . . ? F214 P111 F113 F213 -4.6(9) . . . . ? F212 P111 F113 F213 179.8(8) . . . . ? F112 P111 F113 F212 -10.8(5) . . . . ? F116 P111 F113 F212 -96.0(5) . . . . ? F114 P111 F113 F212 170.3(5) . . . . ? F115 P111 F113 F212 84.3(5) . . . . ? F213 P111 F113 F212 -179.8(8) . . . . ? F211 P111 F113 F212 5.0(8) . . . . ? F214 P111 F113 F212 175.6(6) . . . . ? F212 F113 F213 F114 16(2) . . . . ? P111 F113 F213 F114 16.1(11) . . . . ? F212 F113 F213 P111 0.3(11) . . . . ? F214 F114 F213 F113 -38(2) . . . . ? P111 F114 F213 F113 -16.5(11) . . . . ? F214 F114 F213 P111 -21.5(13) . . . . ? F112 P111 F213 F113 -14.8(9) . . . . ? F116 P111 F213 F113 -94.4(6) . . . . ? F114 P111 F213 F113 166.8(9) . . . . ? F115 P111 F213 F113 84.8(6) . . . . ? F111 P111 F213 F113 177.3(5) . . . . ? F214 P111 F213 F113 176.3(7) . . . . ? F212 P111 F213 F113 -0.2(6) . . . . ? F112 P111 F213 F114 178.4(4) . . . . ? F116 P111 F213 F114 98.8(5) . . . . ? F113 P111 F213 F114 -166.8(9) . . . . ? F115 P111 F213 F114 -82.0(5) . . . . ? F111 P111 F213 F114 10.5(8) . . . . ? F214 P111 F213 F114 9.5(6) . . . . ? F212 P111 F213 F114 -167.0(5) . . . . ? F111 F211 F112 F212 55.3(18) . . . . ? P111 F211 F112 F212 33.6(11) . . . . ? F111 F211 F112 P111 21.8(10) . . . . ? F116 P111 F112 F212 101.2(6) . . . . ? F113 P111 F112 F212 11.8(6) . . . . ? F115 P111 F112 F212 -77.3(6) . . . . ? F213 P111 F112 F212 21.4(8) . . . . ? F211 P111 F112 F212 -154.6(8) . . . . ? F111 P111 F112 F212 -166.7(6) . . . . ? F214 P111 F112 F212 -176.5(7) . . . . ? F116 P111 F112 F211 -104.2(6) . . . . ? F113 P111 F112 F211 166.4(6) . . . . ? F115 P111 F112 F211 77.2(5) . . . . ? F213 P111 F112 F211 176.0(7) . . . . ? F111 P111 F112 F211 -12.1(6) . . . . ? F214 P111 F112 F211 -21.9(9) . . . . ? F212 P111 F112 F211 154.6(8) . . . . ? F211 F112 F212 F113 -50.4(16) . . . . ? P111 F112 F212 F113 -17.8(9) . . . . ? F211 F112 F212 P111 -32.7(11) . . . . ? F213 F113 F212 F112 17.5(18) . . . . ? P111 F113 F212 F112 17.8(9) . . . . ? F213 F113 F212 P111 -0.3(12) . . . . ? F116 P111 F212 F112 -78.6(5) . . . . ? F114 P111 F212 F112 -178.4(4) . . . . ? F113 P111 F212 F112 -164.2(8) . . . . ? F115 P111 F212 F112 102.7(5) . . . . ? F213 P111 F212 F112 -164.1(6) . . . . ? F211 P111 F212 F112 19.0(6) . . . . ? F111 P111 F212 F112 18.3(8) . . . . ? F112 P111 F212 F113 164.2(8) . . . . ? F116 P111 F212 F113 85.7(4) . . . . ? F114 P111 F212 F113 -14.2(7) . . . . ? F115 P111 F212 F113 -93.0(4) . . . . ? F213 P111 F212 F113 0.1(5) . . . . ? F211 P111 F212 F113 -176.7(5) . . . . ? F111 P111 F212 F113 -177.5(4) . . . . ?