Supplementary Material (ESI) for Chemical Communications This journal is © The Royal Society of Chemistry 2003 data_global _journal_name_full Chem.Commun. #========================================================= _journal_coden_Cambridge 0182 loop_ _publ_author_name 'Gimeno Jose' 'Victorio Cadierno' 'Salvador Conejero' 'Josefina Diez' 'M. Pilar Gamasa' 'Santiago Garcia-granda' _publ_contact_author_name 'Prof Jose Gimeno' _publ_contact_author_address ; Departamento de Quimica Organica e Inorganica Universidad de Oviedo Julian Claveria s/n Oviedo 33071 SPAIN ; _publ_contact_author_email JGH@SAURON.QUIMICA.UNIOVI.ES _publ_section_title ; Unexpected coupling between an h5-indenyl ligand and alkenyl-vinylidene fragments: Synthesis of unprecedented (h6-indene)-ruthenium(II) metallacycles ; _publ_requested_coeditor_name ? _publ_contact_letter ; Oviedo 26/11/2002 Please receive the CIF for compound "6b", submitted to be published in Thank you very much. S. Garcia-Granda. ; #================================================================ # The loop structure below should contain the names and addresses of all #authors, in the required order of publication. Repeat as necessary. #================================================================= data_6b _database_code_CSD 199722 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_sum 'C70 H65 B F4 O1.50 P2 Ru' _chemical_formula_weight 1180.04 _chemical_compound_source synthesis loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 14.7232(5) _cell_length_b 18.8325(7) _cell_length_c 21.3164(9) _cell_angle_alpha 70.118(2) _cell_angle_beta 80.999(2) _cell_angle_gamma 83.676(2) _cell_volume 5479.4(4) _cell_formula_units_Z 4 _cell_measurement_temperature 120(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description Prismatic _exptl_crystal_colour Orange _exptl_crystal_size_max 0.175 _exptl_crystal_size_mid 0.150 _exptl_crystal_size_min 0.075 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.430 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2448 _exptl_absorpt_coefficient_mu 3.364 _exptl_absorpt_correction_type Empirical _exptl_absorpt_process_details 'XABS (Parkin, Moezzi & Hope, 1995)' _exptl_absorpt_correction_T_min 0.520 _exptl_absorpt_correction_T_max 0.775 _exptl_special_details ; ? ; _diffrn_ambient_temperature 120(2) _diffrn_radiation_wavelength 1.54180 _diffrn_radiation_type CuK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator 'horizontally mounted graphite crystal' _diffrn_measurement_device_type KappaCCD _diffrn_measurement_device '95 mm CCD camera on \k-goniostat' _diffrn_measurement_method '\f and \w scan' _diffrn_detector_area_resol_mean 9 _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 158352 _diffrn_reflns_av_R_equivalents 0.091 _diffrn_reflns_av_sigmaI/netI 0.115 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_theta_min 2.22 _diffrn_reflns_theta_max 69.81 _reflns_number_total 20043 _reflns_number_gt 12474 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Collet (Nonius BV, 1997-2000)' _computing_cell_refinement 'HKL Scalepack (Otwinowki & Minor 1997)' _computing_data_reduction 'HKL Denzo and scalepack (Otwinowski & Minor 1997)' _computing_structure_solution 'DIRDIF-96 (Beurskens, 1996)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'PLATON (Spek, 2000)' _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0774P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 20043 _refine_ls_number_parameters 1432 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1066 _refine_ls_R_factor_gt 0.0564 _refine_ls_wR_factor_ref 0.1587 _refine_ls_wR_factor_gt 0.1298 _refine_ls_goodness_of_fit_ref 0.951 _refine_ls_restrained_S_all 0.951 _refine_ls_shift/su_max 0.009 _refine_ls_shift/su_mean 0.004 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_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ru1 Ru 0.08045(2) 0.38613(2) 0.263570(19) 0.02535(11) Uani 1 d . . . P2 P 0.07639(9) 0.42285(7) 0.36008(6) 0.0275(3) Uani 1 d . . . P1 P 0.22503(8) 0.31600(7) 0.26927(6) 0.0265(3) Uani 1 d . . . B1 B 0.1818(5) 0.3512(4) 0.9041(4) 0.0468(18) Uani 1 d . . . F8 F 0.2727(2) 0.3308(2) 0.88746(18) 0.0570(9) Uani 1 d . . . F9 F 0.1756(3) 0.4054(2) 0.93381(19) 0.0683(11) Uani 1 d . . . F14 F 0.1377(3) 0.3810(3) 0.8466(2) 0.0818(13) Uani 1 d . . . F11 F 0.1388(3) 0.2890(2) 0.9461(3) 0.1016(17) Uani 1 d . . . C1 C 0.0312(3) 0.4871(3) 0.1168(2) 0.0292(11) Uani 1 d . . . H1 H -0.0196 0.5181 0.0940 0.035 Uiso 1 calc R . . C2 C 0.0848(3) 0.4414(3) 0.0753(3) 0.0323(12) Uani 1 d . . . H2 H 0.1117 0.4625 0.0311 0.039 Uiso 1 calc R . . C3 C 0.0888(3) 0.3677(3) 0.1091(2) 0.0325(12) Uani 1 d . . . H3 H 0.1186 0.3304 0.0925 0.039 Uiso 1 calc R . . C4 C 0.0387(3) 0.3546(3) 0.1767(3) 0.0284(11) Uani 1 d . . . C5 C 0.0294(3) 0.2913(3) 0.2356(3) 0.0305(12) Uani 1 d . . . H5 H 0.0631 0.2462 0.2372 0.037 Uiso 1 calc R . . C6 C -0.0313(3) 0.2965(3) 0.2924(3) 0.0293(12) Uani 1 d . . . H6 H -0.0424 0.2536 0.3297 0.035 Uiso 1 calc R . . C7 C -0.0744(3) 0.3662(3) 0.2923(3) 0.0313(12) Uani 1 d . . . H7 H -0.1115 0.3694 0.3309 0.038 Uiso 1 calc R . . C8 C -0.0636(3) 0.4316(3) 0.2358(2) 0.0286(12) Uani 1 d . . . H8 H -0.0946 0.4774 0.2358 0.034 Uiso 1 calc R . . C9 C -0.0046(3) 0.4254(3) 0.1794(3) 0.0300(12) Uani 1 d . . . C10 C 0.0891(3) 0.5355(3) 0.1405(2) 0.0274(11) Uani 1 d . . . H10 H 0.0442 0.5683 0.1586 0.033 Uiso 1 calc R . . C11 C 0.1496(4) 0.5889(3) 0.0825(3) 0.0325(12) Uani 1 d . . . H11 H 0.1975 0.5585 0.0640 0.039 Uiso 1 calc R . . C12 C 0.0958(4) 0.6382(3) 0.0266(3) 0.0381(13) Uani 1 d . . . H12A H 0.0681 0.6068 0.0086 0.057 Uiso 1 calc R . . H12B H 0.1367 0.6707 -0.0083 0.057 Uiso 1 calc R . . H12C H 0.0486 0.6684 0.0441 0.057 Uiso 1 calc R . . C13 C 0.1959(3) 0.6374(3) 0.1117(3) 0.0326(12) Uani 1 d . . . H13A H 0.1484 0.6671 0.1305 0.039 Uiso 1 calc R . . H13B H 0.2335 0.6724 0.0753 0.039 Uiso 1 calc R . . C14 C 0.2564(3) 0.5926(3) 0.1662(2) 0.0277(11) Uani 1 d . . . C15 C 0.2188(3) 0.5157(3) 0.2073(2) 0.0276(11) Uani 1 d . . . H15 H 0.2520 0.4850 0.2414 0.033 Uiso 1 calc R . . C16 C 0.1424(3) 0.4877(3) 0.1995(2) 0.0265(11) Uani 1 d . . . C17 C 0.2649(3) 0.6371(3) 0.2124(3) 0.0300(12) Uani 1 d . . . C18 C 0.1954(4) 0.6639(3) 0.2523(3) 0.0344(12) Uani 1 d . . . H18 H 0.1341 0.6559 0.2528 0.041 Uiso 1 calc R . . C19 C 0.2194(4) 0.7030(3) 0.2917(3) 0.0380(13) Uani 1 d . . . H19 H 0.1733 0.7203 0.3191 0.046 Uiso 1 calc R . . C20 C 0.3097(4) 0.7165(3) 0.2909(3) 0.0423(14) Uani 1 d . . . H20 H 0.3238 0.7429 0.3176 0.051 Uiso 1 calc R . . C21 C 0.3792(4) 0.6913(3) 0.2509(3) 0.0386(13) Uani 1 d . . . H21 H 0.4400 0.7012 0.2498 0.046 Uiso 1 calc R . . C22 C 0.3570(3) 0.6507(3) 0.2123(3) 0.0308(12) Uani 1 d . . . C23 C 0.3581(3) 0.5830(3) 0.1380(2) 0.0265(11) Uani 1 d . . . C24 C 0.4150(4) 0.6178(3) 0.1655(2) 0.0308(12) Uani 1 d . . . C25 C 0.5099(3) 0.6175(3) 0.1463(3) 0.0318(12) Uani 1 d . . . H25 H 0.5469 0.6407 0.1641 0.038 Uiso 1 calc R . . C26 C 0.5481(4) 0.5823(3) 0.1006(3) 0.0343(13) Uani 1 d . . . H26 H 0.6115 0.5809 0.0883 0.041 Uiso 1 calc R . . C27 C 0.4930(4) 0.5490(3) 0.0726(3) 0.0339(12) Uani 1 d . . . H27 H 0.5198 0.5265 0.0409 0.041 Uiso 1 calc R . . C28 C 0.3978(3) 0.5488(3) 0.0913(2) 0.0313(12) Uani 1 d . . . H28 H 0.3614 0.5259 0.0726 0.038 Uiso 1 calc R . . C29 C 0.3318(3) 0.3429(3) 0.2886(3) 0.0323(12) Uani 1 d . . . C30 C 0.3506(4) 0.3179(3) 0.3550(3) 0.0406(14) Uani 1 d . . . H30 H 0.3072 0.2910 0.3890 0.049 Uiso 1 calc R . . C31 C 0.4321(4) 0.3321(3) 0.3716(3) 0.0499(16) Uani 1 d . . . H31 H 0.4437 0.3140 0.4161 0.060 Uiso 1 calc R . . C32 C 0.4963(4) 0.3733(3) 0.3221(3) 0.0461(15) Uani 1 d . . . H32 H 0.5511 0.3832 0.3333 0.055 Uiso 1 calc R . . C33 C 0.4792(4) 0.3997(3) 0.2562(3) 0.0416(14) Uani 1 d . . . H33 H 0.5222 0.4279 0.2228 0.050 Uiso 1 calc R . . C34 C 0.3982(3) 0.3845(3) 0.2395(3) 0.0353(13) Uani 1 d . . . H34 H 0.3877 0.4022 0.1948 0.042 Uiso 1 calc R . . C35 C 0.2228(3) 0.2190(3) 0.3300(2) 0.0281(11) Uani 1 d . . . C36 C 0.1434(3) 0.1916(3) 0.3714(3) 0.0314(12) Uani 1 d . . . H36 H 0.0887 0.2217 0.3670 0.038 Uiso 1 calc R . . C37 C 0.1439(4) 0.1207(3) 0.4191(3) 0.0392(14) Uani 1 d . . . H37 H 0.0901 0.1039 0.4473 0.047 Uiso 1 calc R . . C38 C 0.2235(4) 0.0745(3) 0.4254(3) 0.0375(13) Uani 1 d . . . H38 H 0.2236 0.0264 0.4575 0.045 Uiso 1 calc R . . C39 C 0.3023(4) 0.0999(3) 0.3841(3) 0.0409(14) Uani 1 d . . . H39 H 0.3561 0.0687 0.3881 0.049 Uiso 1 calc R . . C40 C 0.3031(4) 0.1713(3) 0.3365(3) 0.0363(13) Uani 1 d . . . H40 H 0.3573 0.1877 0.3086 0.044 Uiso 1 calc R . . C41 C 0.2638(3) 0.3006(3) 0.1889(2) 0.0277(11) Uani 1 d . . . C42 C 0.2858(3) 0.3627(3) 0.1321(3) 0.0330(12) Uani 1 d . . . H42 H 0.2811 0.4106 0.1362 0.040 Uiso 1 calc R . . C43 C 0.3144(4) 0.3550(3) 0.0702(3) 0.0401(14) Uani 1 d . . . H43 H 0.3300 0.3975 0.0334 0.048 Uiso 1 calc R . . C44 C 0.3202(4) 0.2848(3) 0.0619(3) 0.0409(14) Uani 1 d . . . H44 H 0.3396 0.2796 0.0199 0.049 Uiso 1 calc R . . C45 C 0.2965(3) 0.2227(3) 0.1173(3) 0.0406(14) Uani 1 d . . . H45 H 0.2991 0.1753 0.1123 0.049 Uiso 1 calc R . . C46 C 0.2689(3) 0.2297(3) 0.1807(3) 0.0344(12) Uani 1 d . . . H46 H 0.2540 0.1871 0.2175 0.041 Uiso 1 calc R . . C47 C 0.1757(3) 0.4211(3) 0.4036(3) 0.0333(12) Uani 1 d . . . C48 C 0.2353(4) 0.4803(3) 0.3739(3) 0.0373(13) Uani 1 d . . . H48 H 0.2262 0.5157 0.3323 0.045 Uiso 1 calc R . . C49 C 0.3070(4) 0.4864(3) 0.4059(3) 0.0461(15) Uani 1 d . . . H49 H 0.3460 0.5257 0.3854 0.055 Uiso 1 calc R . . C50 C 0.3216(5) 0.4351(4) 0.4677(3) 0.0598(18) Uani 1 d . . . H50 H 0.3701 0.4395 0.4890 0.072 Uiso 1 calc R . . C51 C 0.2630(4) 0.3767(4) 0.4977(3) 0.0551(17) Uani 1 d . . . H51 H 0.2720 0.3422 0.5398 0.066 Uiso 1 calc R . . C52 C 0.1917(4) 0.3689(3) 0.4663(3) 0.0412(14) Uani 1 d . . . H52 H 0.1540 0.3286 0.4867 0.049 Uiso 1 calc R . . C53 C 0.0303(3) 0.5198(3) 0.3521(3) 0.0309(12) Uani 1 d . . . C54 C 0.0324(4) 0.5491(3) 0.4036(3) 0.0365(13) Uani 1 d . . . H54 H 0.0618 0.5211 0.4407 0.044 Uiso 1 calc R . . C55 C -0.0092(4) 0.6200(3) 0.3997(3) 0.0383(13) Uani 1 d . . . H55 H -0.0065 0.6396 0.4339 0.046 Uiso 1 calc R . . C56 C -0.0540(4) 0.6613(3) 0.3461(3) 0.0391(14) Uani 1 d . . . H56 H -0.0828 0.7083 0.3442 0.047 Uiso 1 calc R . . C57 C -0.0565(4) 0.6326(3) 0.2948(3) 0.0371(13) Uani 1 d . . . H57 H -0.0871 0.6604 0.2583 0.044 Uiso 1 calc R . . C58 C -0.0139(3) 0.5635(3) 0.2975(2) 0.0283(11) Uani 1 d . . . H58 H -0.0146 0.5454 0.2620 0.034 Uiso 1 calc R . . C59 C -0.0073(3) 0.3684(3) 0.4288(2) 0.0306(12) Uani 1 d . . . C60 C -0.0905(4) 0.4018(3) 0.4490(3) 0.0371(13) Uani 1 d . . . H60 H -0.1047 0.4531 0.4285 0.045 Uiso 1 calc R . . C61 C -0.1531(4) 0.3579(4) 0.5003(3) 0.0468(15) Uani 1 d . . . H61 H -0.2092 0.3802 0.5132 0.056 Uiso 1 calc R . . C62 C -0.1325(4) 0.2823(4) 0.5319(3) 0.0450(15) Uani 1 d . . . H62 H -0.1741 0.2540 0.5664 0.054 Uiso 1 calc R . . C63 C -0.0512(4) 0.2489(3) 0.5126(3) 0.0450(15) Uani 1 d . . . H63 H -0.0375 0.1976 0.5339 0.054 Uiso 1 calc R . . C64 C 0.0115(4) 0.2910(3) 0.4613(3) 0.0356(13) Uani 1 d . . . H64 H 0.0666 0.2675 0.4482 0.043 Uiso 1 calc R . . Ru1' Ru -0.36536(2) 0.10417(2) 0.234433(19) 0.02565(12) Uani 1 d . . . P1' P -0.24037(9) 0.18063(7) 0.22310(6) 0.0273(3) Uani 1 d . . . P2' P -0.31846(9) 0.06451(7) 0.13919(6) 0.0295(3) Uani 1 d . . . B1' B 0.6447(5) 0.1053(4) 0.6298(4) 0.0449(17) Uani 1 d . . . F1' F 0.5568(2) 0.12118(19) 0.65867(18) 0.0553(9) Uani 1 d . . . F2' F 0.6833(3) 0.0399(2) 0.6743(2) 0.0741(12) Uani 1 d . . . F3' F 0.6992(2) 0.16489(19) 0.61713(19) 0.0585(10) Uani 1 d . . . F4' F 0.6398(3) 0.0914(2) 0.57108(19) 0.0706(11) Uani 1 d . . . C1' C -0.4394(3) 0.0005(3) 0.3830(3) 0.0325(12) Uani 1 d . . . H1' H -0.4895 -0.0322 0.4081 0.039 Uiso 1 calc R . . C2' C -0.4150(3) 0.0467(3) 0.4228(3) 0.0331(12) Uani 1 d . . . H2' H -0.3981 0.0259 0.4659 0.040 Uiso 1 calc R . . C3' C -0.4205(3) 0.1206(3) 0.3893(3) 0.0347(13) Uani 1 d . . . H3' H -0.4077 0.1584 0.4050 0.042 Uiso 1 calc R . . C4' C -0.4499(3) 0.1327(3) 0.3242(3) 0.0292(12) Uani 1 d . . . C5' C -0.4568(3) 0.1973(3) 0.2656(3) 0.0326(12) Uani 1 d . . . H5' H -0.4373 0.2435 0.2635 0.039 Uiso 1 calc R . . C6' C -0.4934(3) 0.1904(3) 0.2110(3) 0.0330(12) Uani 1 d . . . H6' H -0.5031 0.2333 0.1743 0.040 Uiso 1 calc R . . C7' C -0.5150(3) 0.1214(3) 0.2110(3) 0.0328(12) Uani 1 d . . . H7' H -0.5360 0.1181 0.1732 0.039 Uiso 1 calc R . . C8' C -0.5061(3) 0.0546(3) 0.2673(2) 0.0287(12) Uani 1 d . . . H8' H -0.5230 0.0082 0.2677 0.034 Uiso 1 calc R . . C9' C -0.4709(3) 0.0619(3) 0.3219(2) 0.0276(11) Uani 1 d . . . C10' C -0.3581(3) -0.0449(3) 0.3556(2) 0.0285(11) Uani 1 d . . . H10' H -0.3861 -0.0778 0.3379 0.034 Uiso 1 calc R . . C11' C -0.3031(3) -0.0986(3) 0.4116(3) 0.0333(12) Uani 1 d . . . H11' H -0.2736 -0.0679 0.4306 0.040 Uiso 1 calc R . . C12' C -0.3636(4) -0.1528(3) 0.4680(3) 0.0428(14) Uani 1 d . . . H12D H -0.4095 -0.1245 0.4886 0.064 Uiso 1 calc R . . H12E H -0.3263 -0.1849 0.5010 0.064 Uiso 1 calc R . . H12F H -0.3931 -0.1832 0.4500 0.064 Uiso 1 calc R . . C13' C -0.2281(3) -0.1420(3) 0.3787(3) 0.0333(12) Uani 1 d . . . H13C H -0.2573 -0.1715 0.3588 0.040 Uiso 1 calc R . . H13D H -0.1944 -0.1772 0.4133 0.040 Uiso 1 calc R . . C14' C -0.1593(3) -0.0923(3) 0.3242(2) 0.0289(11) Uani 1 d . . . C15' C -0.2079(3) -0.0174(3) 0.2851(2) 0.0269(11) Uani 1 d . . . H15' H -0.1716 0.0158 0.2501 0.032 Uiso 1 calc R . . C16' C -0.2956(3) 0.0055(3) 0.2955(2) 0.0254(11) Uani 1 d . . . C17' C -0.0755(3) -0.0758(3) 0.3509(2) 0.0296(12) Uani 1 d . . . C18' C -0.0725(4) -0.0436(3) 0.3998(3) 0.0362(13) Uani 1 d . . . H18' H -0.1266 -0.0293 0.4227 0.043 Uiso 1 calc R . . C19' C 0.0131(4) -0.0329(3) 0.4140(3) 0.0444(15) Uani 1 d . . . H19' H 0.0156 -0.0112 0.4469 0.053 Uiso 1 calc R . . C20' C 0.0947(4) -0.0537(3) 0.3807(3) 0.0474(16) Uani 1 d . . . H20' H 0.1509 -0.0457 0.3911 0.057 Uiso 1 calc R . . C21' C 0.0923(4) -0.0865(3) 0.3321(3) 0.0438(15) Uani 1 d . . . H21' H 0.1465 -0.1007 0.3092 0.053 Uiso 1 calc R . . C22' C 0.0064(3) -0.0979(3) 0.3180(3) 0.0347(13) Uani 1 d . . . C23' C -0.1119(4) -0.1307(3) 0.2744(3) 0.0323(12) Uani 1 d . . . C24' C -0.0163(4) -0.1316(3) 0.2700(3) 0.0367(13) Uani 1 d . . . C25' C 0.0412(4) -0.1621(3) 0.2254(3) 0.0469(15) Uani 1 d . . . H25' H 0.1049 -0.1626 0.2223 0.056 Uiso 1 calc R . . C26' C 0.0002(5) -0.1912(3) 0.1863(3) 0.0539(18) Uani 1 d . . . H26' H 0.0371 -0.2120 0.1566 0.065 Uiso 1 calc R . . C27' C -0.0941(5) -0.1899(3) 0.1904(3) 0.0515(16) Uani 1 d . . . H27' H -0.1199 -0.2090 0.1628 0.062 Uiso 1 calc R . . C28' C -0.1513(4) -0.1607(3) 0.2347(3) 0.0406(14) Uani 1 d . . . H28' H -0.2150 -0.1611 0.2379 0.049 Uiso 1 calc R . . C29' C -0.2553(3) 0.2794(3) 0.1677(2) 0.0278(11) Uani 1 d . . . C30' C -0.1949(3) 0.3329(3) 0.1645(3) 0.0313(12) Uani 1 d . . . H30' H -0.1461 0.3186 0.1900 0.038 Uiso 1 calc R . . C31' C -0.2072(4) 0.4072(3) 0.1236(3) 0.0341(12) Uani 1 d . . . H31' H -0.1675 0.4428 0.1227 0.041 Uiso 1 calc R . . C32' C -0.2774(4) 0.4289(3) 0.0844(3) 0.0367(13) Uani 1 d . . . H32' H -0.2847 0.4789 0.0568 0.044 Uiso 1 calc R . . C33' C -0.3369(4) 0.3769(3) 0.0859(3) 0.0383(13) Uani 1 d . . . H33' H -0.3843 0.3913 0.0591 0.046 Uiso 1 calc R . . C34' C -0.3259(3) 0.3027(3) 0.1278(3) 0.0332(12) Uani 1 d . . . H34' H -0.3668 0.2678 0.1291 0.040 Uiso 1 calc R . . C35' C -0.1167(3) 0.1616(3) 0.1961(2) 0.0283(11) Uani 1 d . . . C36' C -0.0555(3) 0.1158(3) 0.2394(3) 0.0313(12) Uani 1 d . . . H36' H -0.0769 0.0922 0.2844 0.038 Uiso 1 calc R . . C37' C 0.0359(3) 0.1053(3) 0.2164(3) 0.0363(13) Uani 1 d . . . H37' H 0.0752 0.0733 0.2456 0.044 Uiso 1 calc R . . C38' C 0.0700(4) 0.1422(3) 0.1497(3) 0.0430(15) Uani 1 d . . . H38' H 0.1321 0.1359 0.1343 0.052 Uiso 1 calc R . . C39' C 0.0114(4) 0.1872(3) 0.1076(3) 0.0439(15) Uani 1 d . . . H39' H 0.0336 0.2119 0.0629 0.053 Uiso 1 calc R . . C40' C -0.0812(4) 0.1972(3) 0.1301(3) 0.0349(13) Uani 1 d . . . H40' H -0.1200 0.2284 0.1001 0.042 Uiso 1 calc R . . C41' C -0.2030(4) 0.0785(3) 0.0906(3) 0.0330(12) Uani 1 d . . . C42' C -0.1300(4) 0.0275(3) 0.1135(3) 0.0337(12) Uani 1 d . . . H42' H -0.1400 -0.0111 0.1545 0.040 Uiso 1 calc R . . C43' C -0.0439(4) 0.0323(3) 0.0775(3) 0.0409(14) Uani 1 d . . . H43' H 0.0032 -0.0031 0.0941 0.049 Uiso 1 calc R . . C44' C -0.0270(4) 0.0888(4) 0.0175(3) 0.0507(16) Uani 1 d . . . H44' H 0.0311 0.0916 -0.0075 0.061 Uiso 1 calc R . . C45' C -0.0969(5) 0.1415(4) -0.0054(3) 0.0543(17) Uani 1 d . . . H45' H -0.0848 0.1813 -0.0453 0.065 Uiso 1 calc R . . C46' C -0.1847(4) 0.1367(3) 0.0293(3) 0.0402(14) Uani 1 d . . . H46' H -0.2315 0.1721 0.0121 0.048 Uiso 1 calc R . . C47' C -0.3279(3) -0.0361(3) 0.1500(2) 0.0291(11) Uani 1 d . . . C48' C -0.2863(4) -0.0664(3) 0.1013(3) 0.0383(13) Uani 1 d . . . H48' H -0.2501 -0.0365 0.0639 0.046 Uiso 1 calc R . . C49' C -0.2978(4) -0.1407(3) 0.1071(3) 0.0415(14) Uani 1 d . . . H49' H -0.2679 -0.1608 0.0745 0.050 Uiso 1 calc R . . C50' C -0.3535(4) -0.1847(3) 0.1614(3) 0.0439(15) Uani 1 d . . . H50' H -0.3605 -0.2346 0.1656 0.053 Uiso 1 calc R . . C51' C -0.3992(4) -0.1548(3) 0.2097(3) 0.0389(13) Uani 1 d . . . H51' H -0.4384 -0.1839 0.2455 0.047 Uiso 1 calc R . . C52' C -0.3857(4) -0.0808(3) 0.2039(3) 0.0350(13) Uani 1 d . . . H52' H -0.4156 -0.0608 0.2365 0.042 Uiso 1 calc R . . C53' C -0.3951(4) 0.1099(3) 0.0748(3) 0.0339(12) Uani 1 d . . . C54' C -0.3986(4) 0.1881(3) 0.0434(3) 0.0390(13) Uani 1 d . . . H54' H -0.3607 0.2168 0.0550 0.047 Uiso 1 calc R . . C55' C -0.4569(4) 0.2244(3) -0.0049(3) 0.0427(14) Uani 1 d . . . H55' H -0.4577 0.2766 -0.0253 0.051 Uiso 1 calc R . . C56' C -0.5132(4) 0.1826(3) -0.0221(3) 0.0465(15) Uani 1 d . . . H56' H -0.5514 0.2062 -0.0551 0.056 Uiso 1 calc R . . C57' C -0.5132(4) 0.1060(3) 0.0094(3) 0.0470(15) Uani 1 d . . . H57' H -0.5534 0.0783 -0.0013 0.056 Uiso 1 calc R . . C58' C -0.4543(4) 0.0685(3) 0.0574(3) 0.0385(13) Uani 1 d . . . H58' H -0.4543 0.0163 0.0776 0.046 Uiso 1 calc R . . C59' C -0.2377(3) 0.1928(3) 0.3048(3) 0.0284(11) Uani 1 d . . . C62' C -0.2365(4) 0.2067(3) 0.4316(3) 0.0398(14) Uani 1 d . . . H62' H -0.2354 0.2112 0.4736 0.048 Uiso 1 calc R . . C61' C -0.2671(4) 0.2674(3) 0.3798(3) 0.0393(14) Uani 1 d . . . H61' H -0.2876 0.3128 0.3872 0.047 Uiso 1 calc R . . C60' C -0.2673(3) 0.2610(3) 0.3169(3) 0.0330(12) Uani 1 d . . . H60' H -0.2873 0.3023 0.2823 0.040 Uiso 1 calc R . . C64' C -0.2106(3) 0.1317(3) 0.3582(2) 0.0322(12) Uani 1 d . . . H64' H -0.1942 0.0851 0.3523 0.039 Uiso 1 calc R . . C63' C -0.2075(4) 0.1394(3) 0.4203(3) 0.0382(13) Uani 1 d . . . H63' H -0.1858 0.0987 0.4547 0.046 Uiso 1 calc R . . C68 C 0.5881(5) 0.3632(5) 0.4714(4) 0.072(2) Uani 1 d . . . H68A H 0.5503 0.3731 0.4356 0.087 Uiso 1 calc R . . H68B H 0.6523 0.3662 0.4520 0.087 Uiso 1 calc R . . O1 O 0.5030(5) 0.3033(4) 0.5812(5) 0.159(3) Uani 1 d . . . C66 C 0.5620(6) 0.4196(4) 0.5085(6) 0.093(3) Uani 1 d . . . H66A H 0.6138 0.4497 0.5034 0.112 Uiso 1 calc R . . H66B H 0.5109 0.4533 0.4902 0.112 Uiso 1 calc R . . C67 C 0.5375(6) 0.3808(5) 0.5751(6) 0.095(3) Uani 1 d . . . H67A H 0.4891 0.4096 0.5942 0.114 Uiso 1 calc R . . H67B H 0.5901 0.3729 0.5996 0.114 Uiso 1 calc R . . C65 C 0.5729(8) 0.2919(6) 0.5193(5) 0.105(3) Uani 1 d . . . H65A H 0.6306 0.2673 0.5346 0.127 Uiso 1 calc R . . H65B H 0.5469 0.2604 0.4997 0.127 Uiso 1 calc R . . C71 C 0.3214(9) -0.0078(6) 0.1586(7) 0.158(6) Uani 1 d . . . H71A H 0.2854 -0.0024 0.1990 0.189 Uiso 1 calc R . . H71B H 0.3785 0.0168 0.1511 0.189 Uiso 1 calc R . . C72 C 0.2733(5) 0.0252(4) 0.1049(5) 0.085(3) Uani 1 d . . . H72A H 0.3148 0.0450 0.0638 0.102 Uiso 1 calc R . . H72B H 0.2315 0.0662 0.1118 0.102 Uiso 1 calc R . . O2 O 0.2868(7) -0.1055(7) 0.1191(6) 0.192(4) Uani 1 d . . . C69 C 0.3417(6) -0.0892(6) 0.1669(6) 0.114(4) Uani 1 d . . . H69A H 0.3231 -0.1202 0.2129 0.136 Uiso 1 calc R . . H69B H 0.4071 -0.0995 0.1555 0.136 Uiso 1 calc R . . C70 C 0.2255(8) -0.0318(8) 0.1020(5) 0.139(5) Uani 1 d . . . H70A H 0.2082 -0.0194 0.0573 0.167 Uiso 1 calc R . . H70B H 0.1697 -0.0378 0.1339 0.167 Uiso 1 calc R . . O3 O 0.6344(11) 0.6110(7) 0.2807(4) 0.263(8) Uani 1 d . . . C73 C 0.7034(8) 0.4785(8) 0.3139(9) 0.171(7) Uani 1 d . . . H73A H 0.7500 0.4556 0.2879 0.206 Uiso 1 calc R . . H73B H 0.6671 0.4397 0.3475 0.206 Uiso 1 calc R . . C74 C 0.6498(16) 0.5350(8) 0.2741(8) 0.282(14) Uani 1 d . . . H74A H 0.5895 0.5156 0.2803 0.338 Uiso 1 calc R . . H74B H 0.6757 0.5418 0.2279 0.338 Uiso 1 calc R . . C75 C 0.7405(10) 0.5239(18) 0.3417(10) 0.32(2) Uani 1 d . . . H75A H 0.7340 0.5003 0.3902 0.386 Uiso 1 calc R . . H75B H 0.8058 0.5267 0.3257 0.386 Uiso 1 calc R . . C76 C 0.6995(8) 0.5970(16) 0.3265(13) 0.318(19) Uani 1 d . . . H76A H 0.7470 0.6330 0.3073 0.382 Uiso 1 calc R . . H76B H 0.6691 0.6047 0.3676 0.382 Uiso 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 Ru1 0.0256(2) 0.0263(2) 0.0246(2) -0.00872(17) -0.00311(16) -0.00284(16) P2 0.0314(7) 0.0267(7) 0.0246(7) -0.0088(6) -0.0036(5) -0.0026(5) P1 0.0253(7) 0.0260(7) 0.0265(7) -0.0071(6) -0.0021(5) -0.0013(5) B1 0.045(4) 0.049(4) 0.052(5) -0.025(4) 0.000(3) -0.004(3) F8 0.0385(19) 0.069(2) 0.069(2) -0.034(2) -0.0014(17) 0.0018(17) F9 0.088(3) 0.061(2) 0.067(3) -0.040(2) -0.017(2) 0.018(2) F14 0.065(3) 0.121(4) 0.077(3) -0.054(3) -0.030(2) 0.018(2) F11 0.071(3) 0.064(3) 0.143(5) -0.017(3) 0.033(3) -0.018(2) C1 0.026(3) 0.036(3) 0.028(3) -0.012(2) -0.009(2) -0.001(2) C2 0.040(3) 0.039(3) 0.020(3) -0.011(2) -0.005(2) -0.008(2) C3 0.035(3) 0.042(3) 0.025(3) -0.017(3) -0.003(2) -0.004(2) C4 0.026(3) 0.029(3) 0.033(3) -0.012(2) -0.007(2) -0.003(2) C5 0.026(3) 0.034(3) 0.036(3) -0.015(3) -0.009(2) -0.002(2) C6 0.028(3) 0.026(3) 0.034(3) -0.006(2) -0.005(2) -0.010(2) C7 0.026(3) 0.046(3) 0.025(3) -0.016(3) -0.002(2) -0.007(2) C8 0.025(3) 0.034(3) 0.030(3) -0.011(2) -0.008(2) -0.005(2) C9 0.029(3) 0.031(3) 0.032(3) -0.010(2) -0.008(2) -0.009(2) C10 0.029(3) 0.027(3) 0.027(3) -0.010(2) -0.006(2) -0.003(2) C11 0.036(3) 0.030(3) 0.028(3) -0.002(2) -0.006(2) -0.003(2) C12 0.038(3) 0.041(3) 0.029(3) -0.002(3) -0.005(2) -0.006(3) C13 0.031(3) 0.032(3) 0.031(3) -0.003(2) -0.001(2) -0.008(2) C14 0.030(3) 0.024(3) 0.030(3) -0.010(2) -0.003(2) -0.003(2) C15 0.028(3) 0.030(3) 0.025(3) -0.009(2) -0.003(2) 0.003(2) C16 0.027(3) 0.031(3) 0.023(3) -0.013(2) -0.004(2) 0.005(2) C17 0.032(3) 0.024(3) 0.030(3) -0.004(2) -0.004(2) -0.003(2) C18 0.035(3) 0.029(3) 0.039(3) -0.011(3) -0.001(2) -0.005(2) C19 0.045(3) 0.029(3) 0.039(3) -0.014(3) -0.002(3) 0.004(3) C20 0.057(4) 0.038(3) 0.036(3) -0.017(3) -0.008(3) -0.002(3) C21 0.045(3) 0.033(3) 0.042(3) -0.013(3) -0.009(3) -0.009(3) C22 0.036(3) 0.025(3) 0.028(3) -0.006(2) -0.001(2) -0.004(2) C23 0.026(3) 0.024(3) 0.028(3) -0.007(2) -0.004(2) 0.000(2) C24 0.039(3) 0.024(3) 0.026(3) -0.004(2) -0.002(2) -0.005(2) C25 0.030(3) 0.034(3) 0.032(3) -0.010(2) -0.008(2) -0.004(2) C26 0.027(3) 0.036(3) 0.034(3) -0.006(3) -0.002(2) 0.001(2) C27 0.037(3) 0.035(3) 0.028(3) -0.010(2) 0.000(2) -0.003(2) C28 0.037(3) 0.029(3) 0.028(3) -0.008(2) -0.006(2) -0.005(2) C29 0.030(3) 0.031(3) 0.034(3) -0.009(2) -0.004(2) -0.002(2) C30 0.041(3) 0.039(3) 0.040(3) -0.007(3) -0.009(3) -0.005(3) C31 0.053(4) 0.041(4) 0.059(4) -0.012(3) -0.027(3) -0.003(3) C32 0.041(3) 0.039(3) 0.063(4) -0.017(3) -0.018(3) -0.004(3) C33 0.035(3) 0.034(3) 0.056(4) -0.014(3) -0.005(3) -0.008(3) C34 0.034(3) 0.028(3) 0.039(3) -0.005(2) -0.006(2) 0.001(2) C35 0.030(3) 0.030(3) 0.026(3) -0.010(2) -0.004(2) 0.000(2) C36 0.024(3) 0.031(3) 0.039(3) -0.011(3) -0.003(2) 0.001(2) C37 0.034(3) 0.038(3) 0.039(3) -0.005(3) 0.004(3) -0.009(3) C38 0.043(3) 0.028(3) 0.038(3) -0.006(3) -0.005(3) -0.002(3) C39 0.038(3) 0.039(3) 0.043(3) -0.012(3) -0.007(3) 0.006(3) C40 0.029(3) 0.035(3) 0.037(3) -0.005(3) 0.003(2) 0.001(2) C41 0.023(3) 0.030(3) 0.026(3) -0.005(2) -0.005(2) 0.002(2) C42 0.027(3) 0.038(3) 0.035(3) -0.013(3) -0.003(2) 0.001(2) C43 0.037(3) 0.047(4) 0.031(3) -0.009(3) 0.004(2) -0.004(3) C44 0.038(3) 0.052(4) 0.033(3) -0.019(3) 0.000(3) 0.005(3) C45 0.030(3) 0.051(4) 0.048(4) -0.028(3) -0.007(3) 0.008(3) C46 0.030(3) 0.039(3) 0.036(3) -0.016(3) -0.004(2) 0.000(2) C47 0.035(3) 0.034(3) 0.032(3) -0.012(3) -0.003(2) -0.002(2) C48 0.041(3) 0.032(3) 0.039(3) -0.012(3) -0.005(3) -0.005(3) C49 0.046(4) 0.048(4) 0.049(4) -0.016(3) -0.010(3) -0.017(3) C50 0.058(4) 0.077(5) 0.053(4) -0.022(4) -0.022(3) -0.017(4) C51 0.062(4) 0.065(4) 0.036(4) -0.003(3) -0.024(3) -0.012(4) C52 0.047(3) 0.044(3) 0.032(3) -0.009(3) -0.008(3) -0.007(3) C53 0.032(3) 0.030(3) 0.030(3) -0.009(2) 0.000(2) -0.005(2) C54 0.048(3) 0.033(3) 0.033(3) -0.015(3) -0.007(3) -0.003(3) C55 0.047(3) 0.034(3) 0.040(3) -0.021(3) -0.004(3) -0.003(3) C56 0.039(3) 0.028(3) 0.051(4) -0.016(3) -0.002(3) -0.003(2) C57 0.041(3) 0.033(3) 0.035(3) -0.007(3) -0.009(3) -0.003(3) C58 0.031(3) 0.025(3) 0.028(3) -0.009(2) 0.001(2) -0.005(2) C59 0.034(3) 0.038(3) 0.022(3) -0.012(2) -0.004(2) -0.004(2) C60 0.035(3) 0.040(3) 0.033(3) -0.008(3) -0.002(2) -0.001(3) C61 0.037(3) 0.062(4) 0.043(4) -0.023(3) 0.002(3) -0.006(3) C62 0.050(4) 0.054(4) 0.032(3) -0.012(3) 0.004(3) -0.024(3) C63 0.062(4) 0.039(3) 0.035(3) -0.013(3) 0.000(3) -0.015(3) C64 0.045(3) 0.034(3) 0.031(3) -0.014(3) -0.003(2) -0.005(3) Ru1' 0.0250(2) 0.0256(2) 0.0263(2) -0.00867(17) -0.00349(16) -0.00060(16) P1' 0.0280(7) 0.0254(7) 0.0275(7) -0.0072(6) -0.0041(5) -0.0011(5) P2' 0.0353(7) 0.0269(7) 0.0263(7) -0.0086(6) -0.0052(6) 0.0003(6) B1' 0.042(4) 0.043(4) 0.051(5) -0.015(4) -0.003(3) -0.013(3) F1' 0.0394(19) 0.050(2) 0.070(2) -0.0179(18) 0.0093(17) -0.0050(16) F2' 0.059(2) 0.060(3) 0.092(3) -0.012(2) -0.009(2) 0.000(2) F3' 0.048(2) 0.055(2) 0.076(3) -0.027(2) 0.0067(18) -0.0215(17) F4' 0.086(3) 0.073(3) 0.060(3) -0.029(2) 0.004(2) -0.033(2) C1' 0.028(3) 0.034(3) 0.033(3) -0.008(2) -0.002(2) -0.003(2) C2' 0.032(3) 0.040(3) 0.026(3) -0.014(3) 0.006(2) -0.004(2) C3' 0.032(3) 0.045(4) 0.031(3) -0.019(3) 0.003(2) -0.007(3) C4' 0.021(3) 0.031(3) 0.037(3) -0.014(2) 0.002(2) -0.004(2) C5' 0.024(3) 0.030(3) 0.045(3) -0.016(3) 0.001(2) 0.001(2) C6' 0.023(3) 0.030(3) 0.044(3) -0.010(3) -0.008(2) 0.006(2) C7' 0.019(3) 0.045(3) 0.032(3) -0.008(3) -0.008(2) -0.001(2) C8' 0.017(2) 0.035(3) 0.032(3) -0.011(2) 0.004(2) -0.006(2) C9' 0.021(3) 0.034(3) 0.028(3) -0.012(2) 0.001(2) -0.001(2) C10' 0.032(3) 0.025(3) 0.028(3) -0.007(2) -0.007(2) 0.000(2) C11' 0.034(3) 0.035(3) 0.028(3) -0.006(2) -0.003(2) -0.005(2) C12' 0.044(3) 0.040(3) 0.035(3) -0.002(3) -0.003(3) -0.001(3) C13' 0.033(3) 0.027(3) 0.039(3) -0.008(2) -0.010(2) 0.002(2) C14' 0.029(3) 0.028(3) 0.029(3) -0.007(2) -0.006(2) -0.001(2) C15' 0.029(3) 0.021(3) 0.030(3) -0.005(2) -0.007(2) -0.002(2) C16' 0.026(3) 0.022(3) 0.029(3) -0.010(2) -0.005(2) -0.001(2) C17' 0.035(3) 0.018(3) 0.028(3) 0.001(2) -0.005(2) 0.000(2) C18' 0.032(3) 0.033(3) 0.037(3) -0.001(3) -0.006(2) -0.004(2) C19' 0.056(4) 0.039(3) 0.039(3) -0.006(3) -0.017(3) -0.008(3) C20' 0.037(3) 0.048(4) 0.048(4) 0.001(3) -0.011(3) -0.009(3) C21' 0.034(3) 0.037(3) 0.048(4) 0.000(3) -0.003(3) -0.001(3) C22' 0.031(3) 0.025(3) 0.036(3) 0.005(2) -0.005(2) 0.001(2) C23' 0.036(3) 0.024(3) 0.027(3) 0.003(2) -0.002(2) 0.004(2) C24' 0.047(3) 0.027(3) 0.027(3) -0.002(2) 0.003(2) 0.008(2) C25' 0.043(3) 0.039(3) 0.049(4) -0.011(3) 0.005(3) 0.008(3) C26' 0.073(5) 0.044(4) 0.031(3) -0.007(3) 0.008(3) 0.017(3) C27' 0.079(5) 0.040(4) 0.037(4) -0.015(3) -0.020(3) 0.016(3) C28' 0.058(4) 0.027(3) 0.038(3) -0.012(3) -0.016(3) 0.009(3) C29' 0.028(3) 0.028(3) 0.028(3) -0.010(2) -0.007(2) 0.001(2) C30' 0.031(3) 0.034(3) 0.030(3) -0.009(2) -0.008(2) -0.001(2) C31' 0.036(3) 0.031(3) 0.035(3) -0.010(3) -0.003(2) -0.006(2) C32' 0.041(3) 0.025(3) 0.035(3) 0.000(2) -0.004(3) 0.002(2) C33' 0.037(3) 0.038(3) 0.035(3) -0.002(3) -0.014(2) -0.003(3) C34' 0.030(3) 0.034(3) 0.035(3) -0.008(3) -0.007(2) -0.006(2) C35' 0.030(3) 0.024(3) 0.030(3) -0.006(2) -0.005(2) -0.003(2) C36' 0.030(3) 0.024(3) 0.037(3) -0.005(2) -0.003(2) -0.008(2) C37' 0.028(3) 0.025(3) 0.055(4) -0.009(3) -0.013(3) -0.001(2) C38' 0.024(3) 0.037(3) 0.071(4) -0.025(3) 0.002(3) -0.003(3) C39' 0.045(4) 0.036(3) 0.049(4) -0.016(3) 0.008(3) -0.006(3) C40' 0.039(3) 0.024(3) 0.039(3) -0.008(2) -0.007(3) 0.003(2) C41' 0.039(3) 0.031(3) 0.029(3) -0.013(2) 0.002(2) 0.002(2) C42' 0.043(3) 0.027(3) 0.030(3) -0.011(2) -0.001(2) -0.001(2) C43' 0.036(3) 0.043(4) 0.046(4) -0.022(3) 0.003(3) 0.000(3) C44' 0.049(4) 0.055(4) 0.053(4) -0.030(4) 0.010(3) -0.007(3) C45' 0.071(5) 0.052(4) 0.031(3) -0.007(3) 0.005(3) -0.009(4) C46' 0.050(4) 0.037(3) 0.028(3) -0.006(3) -0.001(3) 0.001(3) C47' 0.038(3) 0.025(3) 0.024(3) -0.007(2) -0.010(2) 0.003(2) C48' 0.047(3) 0.036(3) 0.034(3) -0.012(3) -0.009(3) -0.003(3) C49' 0.050(4) 0.044(4) 0.039(3) -0.024(3) -0.013(3) 0.005(3) C50' 0.062(4) 0.028(3) 0.049(4) -0.016(3) -0.023(3) 0.000(3) C51' 0.045(3) 0.033(3) 0.040(3) -0.009(3) -0.013(3) -0.006(3) C52' 0.036(3) 0.034(3) 0.038(3) -0.013(3) -0.014(2) 0.003(2) C53' 0.039(3) 0.036(3) 0.028(3) -0.013(2) -0.008(2) 0.003(2) C54' 0.052(4) 0.036(3) 0.030(3) -0.013(3) -0.006(3) -0.001(3) C55' 0.056(4) 0.036(3) 0.036(3) -0.010(3) -0.016(3) 0.011(3) C56' 0.054(4) 0.049(4) 0.040(4) -0.017(3) -0.024(3) 0.014(3) C57' 0.043(3) 0.051(4) 0.059(4) -0.029(3) -0.019(3) 0.003(3) C58' 0.044(3) 0.035(3) 0.039(3) -0.013(3) -0.010(3) 0.000(3) C59' 0.025(3) 0.031(3) 0.031(3) -0.012(2) -0.002(2) -0.007(2) C62' 0.040(3) 0.054(4) 0.032(3) -0.021(3) -0.001(3) -0.012(3) C61' 0.037(3) 0.048(4) 0.041(3) -0.025(3) 0.003(3) -0.015(3) C60' 0.030(3) 0.034(3) 0.034(3) -0.009(3) -0.002(2) -0.009(2) C64' 0.035(3) 0.033(3) 0.027(3) -0.008(2) -0.004(2) -0.005(2) C63' 0.038(3) 0.043(3) 0.030(3) -0.005(3) -0.004(2) -0.008(3) C68 0.056(5) 0.071(5) 0.082(6) -0.005(5) -0.032(4) -0.005(4) O1 0.124(6) 0.105(6) 0.253(11) -0.065(6) -0.030(6) -0.002(5) C66 0.068(5) 0.043(5) 0.169(10) -0.012(6) -0.069(6) -0.008(4) C67 0.098(7) 0.049(5) 0.152(10) -0.042(6) -0.037(6) -0.001(5) C65 0.144(9) 0.114(8) 0.074(6) -0.046(6) -0.047(6) 0.028(7) C71 0.175(12) 0.096(9) 0.187(13) 0.025(9) -0.103(10) -0.071(8) C72 0.047(4) 0.054(5) 0.112(8) 0.025(5) -0.001(4) -0.008(4) O2 0.139(8) 0.266(13) 0.191(10) -0.117(10) 0.025(7) -0.030(8) C69 0.085(7) 0.092(7) 0.152(10) -0.002(7) -0.067(7) -0.007(5) C70 0.100(8) 0.198(14) 0.076(7) 0.017(8) -0.040(6) 0.010(10) O3 0.48(2) 0.224(12) 0.095(7) 0.004(7) -0.053(9) -0.208(14) C73 0.055(7) 0.150(12) 0.28(2) -0.029(13) -0.004(9) -0.031(7) C74 0.52(3) 0.111(11) 0.218(16) 0.089(10) -0.29(2) -0.173(16) C75 0.073(11) 0.54(4) 0.178(17) 0.14(2) -0.024(10) -0.118(18) C76 0.040(7) 0.67(5) 0.48(4) -0.50(4) 0.004(12) -0.027(14) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ru1 C16 2.138(5) . ? Ru1 C9 2.222(5) . ? Ru1 C8 2.288(5) . ? Ru1 C5 2.295(5) . ? Ru1 C7 2.304(5) . ? Ru1 C4 2.312(5) . ? Ru1 C6 2.350(5) . ? Ru1 P2 2.3736(13) . ? Ru1 P1 2.3755(13) . ? P2 C53 1.836(5) . ? P2 C47 1.842(5) . ? P2 C59 1.847(5) . ? P1 C41 1.828(5) . ? P1 C35 1.846(5) . ? P1 C29 1.849(5) . ? B1 F11 1.358(8) . ? B1 F9 1.360(8) . ? B1 F8 1.377(8) . ? B1 F14 1.393(8) . ? C1 C9 1.506(7) . ? C1 C2 1.516(7) . ? C1 C10 1.559(6) . ? C1 H1 0.9800 . ? C2 C3 1.327(7) . ? C2 H2 0.9300 . ? C3 C4 1.466(7) . ? C3 H3 0.9300 . ? C4 C5 1.408(7) . ? C4 C9 1.428(7) . ? C5 C6 1.411(7) . ? C5 H5 0.9300 . ? C6 C7 1.392(7) . ? C6 H6 0.9300 . ? C7 C8 1.403(7) . ? C7 H7 0.9300 . ? C8 C9 1.400(7) . ? C8 H8 0.9300 . ? C10 C11 1.530(7) . ? C10 C16 1.547(7) . ? C10 H10 0.9800 . ? C11 C12 1.514(7) . ? C11 C13 1.530(7) . ? C11 H11 0.9800 . ? C12 H12A 0.9600 . ? C12 H12B 0.9600 . ? C12 H12C 0.9600 . ? C13 C14 1.531(7) . ? C13 H13A 0.9700 . ? C13 H13B 0.9700 . ? C14 C17 1.521(7) . ? C14 C15 1.528(7) . ? C14 C23 1.539(7) . ? C15 C16 1.349(6) . ? C15 H15 0.9300 . ? C17 C18 1.390(7) . ? C17 C22 1.408(7) . ? C18 C19 1.392(7) . ? C18 H18 0.9300 . ? C19 C20 1.378(8) . ? C19 H19 0.9300 . ? C20 C21 1.376(8) . ? C20 H20 0.9300 . ? C21 C22 1.391(7) . ? C21 H21 0.9300 . ? C22 C24 1.465(7) . ? C23 C28 1.385(7) . ? C23 C24 1.418(7) . ? C24 C25 1.393(7) . ? C25 C26 1.374(7) . ? C25 H25 0.9300 . ? C26 C27 1.388(7) . ? C26 H26 0.9300 . ? C27 C28 1.396(7) . ? C27 H27 0.9300 . ? C28 H28 0.9300 . ? C29 C30 1.393(7) . ? C29 C34 1.398(7) . ? C30 C31 1.381(8) . ? C30 H30 0.9300 . ? C31 C32 1.379(8) . ? C31 H31 0.9300 . ? C32 C33 1.376(8) . ? C32 H32 0.9300 . ? C33 C34 1.382(7) . ? C33 H33 0.9300 . ? C34 H34 0.9300 . ? C35 C36 1.382(7) . ? C35 C40 1.399(7) . ? C36 C37 1.377(7) . ? C36 H36 0.9300 . ? C37 C38 1.376(7) . ? C37 H37 0.9300 . ? C38 C39 1.367(7) . ? C38 H38 0.9300 . ? C39 C40 1.383(7) . ? C39 H39 0.9300 . ? C40 H40 0.9300 . ? C41 C42 1.393(7) . ? C41 C46 1.397(7) . ? C42 C43 1.370(7) . ? C42 H42 0.9300 . ? C43 C44 1.385(8) . ? C43 H43 0.9300 . ? C44 C45 1.381(8) . ? C44 H44 0.9300 . ? C45 C46 1.394(7) . ? C45 H45 0.9300 . ? C46 H46 0.9300 . ? C47 C52 1.400(7) . ? C47 C48 1.406(7) . ? C48 C49 1.377(7) . ? C48 H48 0.9300 . ? C49 C50 1.376(9) . ? C49 H49 0.9300 . ? C50 C51 1.386(8) . ? C50 H50 0.9300 . ? C51 C52 1.377(8) . ? C51 H51 0.9300 . ? C52 H52 0.9300 . ? C53 C58 1.387(7) . ? C53 C54 1.391(7) . ? C54 C55 1.387(7) . ? C54 H54 0.9300 . ? C55 C56 1.365(8) . ? C55 H55 0.9300 . ? C56 C57 1.381(8) . ? C56 H56 0.9300 . ? C57 C58 1.369(7) . ? C57 H57 0.9300 . ? C58 H58 0.9300 . ? C59 C60 1.388(7) . ? C59 C64 1.402(7) . ? C60 C61 1.403(7) . ? C60 H60 0.9300 . ? C61 C62 1.374(8) . ? C61 H61 0.9300 . ? C62 C63 1.362(8) . ? C62 H62 0.9300 . ? C63 C64 1.391(7) . ? C63 H63 0.9300 . ? C64 H64 0.9300 . ? Ru1' C16' 2.134(5) . ? Ru1' C9' 2.210(5) . ? Ru1' C8' 2.277(4) . ? Ru1' C7' 2.299(5) . ? Ru1' C4' 2.304(5) . ? Ru1' C5' 2.307(5) . ? Ru1' C6' 2.347(5) . ? Ru1' P2' 2.3740(13) . ? Ru1' P1' 2.3929(13) . ? P1' C59' 1.838(5) . ? P1' C29' 1.843(5) . ? P1' C35' 1.855(5) . ? P2' C53' 1.834(5) . ? P2' C41' 1.843(5) . ? P2' C47' 1.847(5) . ? B1' F4' 1.378(8) . ? B1' F3' 1.378(7) . ? B1' F1' 1.389(8) . ? B1' F2' 1.400(8) . ? C1' C2' 1.506(7) . ? C1' C9' 1.515(7) . ? C1' C10' 1.550(7) . ? C1' H1' 0.9800 . ? C2' C3' 1.331(7) . ? C2' H2' 0.9300 . ? C3' C4' 1.454(7) . ? C3' H3' 0.9300 . ? C4' C9' 1.421(7) . ? C4' C5' 1.424(7) . ? C5' C6' 1.406(7) . ? C5' H5' 0.9300 . ? C6' C7' 1.372(7) . ? C6' H6' 0.9300 . ? C7' C8' 1.423(7) . ? C7' H7' 0.9300 . ? C8' C9' 1.400(7) . ? C8' H8' 0.9300 . ? C10' C16' 1.544(7) . ? C10' C11' 1.550(7) . ? C10' H10' 0.9800 . ? C11' C12' 1.520(7) . ? C11' C13' 1.527(7) . ? C11' H11' 0.9800 . ? C12' H12D 0.9600 . ? C12' H12E 0.9600 . ? C12' H12F 0.9600 . ? C13' C14' 1.534(7) . ? C13' H13C 0.9700 . ? C13' H13D 0.9700 . ? C14' C23' 1.522(7) . ? C14' C15' 1.537(7) . ? C14' C17' 1.538(7) . ? C15' C16' 1.325(6) . ? C15' H15' 0.9300 . ? C17' C18' 1.380(7) . ? C17' C22' 1.394(7) . ? C18' C19' 1.393(7) . ? C18' H18' 0.9300 . ? C19' C20' 1.385(8) . ? C19' H19' 0.9300 . ? C20' C21' 1.382(9) . ? C20' H20' 0.9300 . ? C21' C22' 1.399(7) . ? C21' H21' 0.9300 . ? C22' C24' 1.468(8) . ? C23' C28' 1.386(7) . ? C23' C24' 1.395(7) . ? C24' C25' 1.400(8) . ? C25' C26' 1.379(9) . ? C25' H25' 0.9300 . ? C26' C27' 1.377(9) . ? C26' H26' 0.9300 . ? C27' C28' 1.381(8) . ? C27' H27' 0.9300 . ? C28' H28' 0.9300 . ? C29' C34' 1.386(7) . ? C29' C30' 1.392(7) . ? C30' C31' 1.385(7) . ? C30' H30' 0.9300 . ? C31' C32' 1.369(7) . ? C31' H31' 0.9300 . ? C32' C33' 1.375(7) . ? C32' H32' 0.9300 . ? C33' C34' 1.386(7) . ? C33' H33' 0.9300 . ? C34' H34' 0.9300 . ? C35' C40' 1.382(7) . ? C35' C36' 1.399(7) . ? C36' C37' 1.376(7) . ? C36' H36' 0.9300 . ? C37' C38' 1.391(8) . ? C37' H37' 0.9300 . ? C38' C39' 1.354(8) . ? C38' H38' 0.9300 . ? C39' C40' 1.387(7) . ? C39' H39' 0.9300 . ? C40' H40' 0.9300 . ? C41' C42' 1.391(7) . ? C41' C46' 1.400(7) . ? C42' C43' 1.370(7) . ? C42' H42' 0.9300 . ? C43' C44' 1.366(8) . ? C43' H43' 0.9300 . ? C44' C45' 1.372(9) . ? C44' H44' 0.9300 . ? C45' C46' 1.382(8) . ? C45' H45' 0.9300 . ? C46' H46' 0.9300 . ? C47' C48' 1.381(7) . ? C47' C52' 1.395(7) . ? C48' C49' 1.390(7) . ? C48' H48' 0.9300 . ? C49' C50' 1.377(8) . ? C49' H49' 0.9300 . ? C50' C51' 1.387(8) . ? C50' H50' 0.9300 . ? C51' C52' 1.390(7) . ? C51' H51' 0.9300 . ? C52' H52' 0.9300 . ? C53' C54' 1.394(7) . ? C53' C58' 1.397(7) . ? C54' C55' 1.390(8) . ? C54' H54' 0.9300 . ? C55' C56' 1.371(8) . ? C55' H55' 0.9300 . ? C56' C57' 1.368(8) . ? C56' H56' 0.9300 . ? C57' C58' 1.396(8) . ? C57' H57' 0.9300 . ? C58' H58' 0.9300 . ? C59' C64' 1.389(7) . ? C59' C60' 1.404(7) . ? C62' C63' 1.380(8) . ? C62' C61' 1.383(8) . ? C62' H62' 0.9300 . ? C61' C60' 1.388(7) . ? C61' H61' 0.9300 . ? C60' H60' 0.9300 . ? C64' C63' 1.388(7) . ? C64' H64' 0.9300 . ? C63' H63' 0.9300 . ? C68 C65 1.399(11) . ? C68 C66 1.512(12) . ? C68 H68A 0.9700 . ? C68 H68B 0.9700 . ? O1 C67 1.556(10) . ? O1 C65 1.601(12) . ? C66 C67 1.368(12) . ? C66 H66A 0.9700 . ? C66 H66B 0.9700 . ? C67 H67A 0.9700 . ? C67 H67B 0.9700 . ? C65 H65A 0.9700 . ? C65 H65B 0.9700 . ? C71 C72 1.367(12) . ? C71 C69 1.483(14) . ? C71 H71A 0.9700 . ? C71 H71B 0.9700 . ? C72 C70 1.370(14) . ? C72 H72A 0.9700 . ? C72 H72B 0.9700 . ? O2 C69 1.521(13) . ? O2 C70 1.536(15) . ? C69 H69A 0.9700 . ? C69 H69B 0.9700 . ? C70 H70A 0.9700 . ? C70 H70B 0.9700 . ? O3 C76 1.42(2) . ? O3 C74 1.47(2) . ? C73 C74 1.373(17) . ? C73 C75 1.39(3) . ? C73 H73A 0.9700 . ? C73 H73B 0.9700 . ? C74 H74A 0.9700 . ? C74 H74B 0.9700 . ? C75 C76 1.39(3) . ? C75 H75A 0.9700 . ? C75 H75B 0.9700 . ? C76 H76A 0.9700 . ? C76 H76B 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 C16 Ru1 C9 77.45(17) . . ? C16 Ru1 C8 93.10(17) . . ? C9 Ru1 C8 36.15(17) . . ? C16 Ru1 C5 129.30(18) . . ? C9 Ru1 C5 65.12(18) . . ? C8 Ru1 C5 76.56(18) . . ? C16 Ru1 C7 127.60(18) . . ? C9 Ru1 C7 63.93(18) . . ? C8 Ru1 C7 35.58(17) . . ? C5 Ru1 C7 63.65(18) . . ? C16 Ru1 C4 94.87(17) . . ? C9 Ru1 C4 36.65(17) . . ? C8 Ru1 C4 65.10(17) . . ? C5 Ru1 C4 35.58(17) . . ? C7 Ru1 C4 74.96(17) . . ? C16 Ru1 C6 152.58(18) . . ? C9 Ru1 C6 75.16(17) . . ? C8 Ru1 C6 63.62(17) . . ? C5 Ru1 C6 35.36(17) . . ? C7 Ru1 C6 34.78(17) . . ? C4 Ru1 C6 63.13(17) . . ? C16 Ru1 P2 91.81(13) . . ? C9 Ru1 P2 131.57(14) . . ? C8 Ru1 P2 99.38(13) . . ? C5 Ru1 P2 138.59(13) . . ? C7 Ru1 P2 88.91(13) . . ? C4 Ru1 P2 163.38(12) . . ? C6 Ru1 P2 105.52(13) . . ? C16 Ru1 P1 92.02(13) . . ? C9 Ru1 P1 128.57(14) . . ? C8 Ru1 P1 161.24(13) . . ? C5 Ru1 P1 86.25(13) . . ? C7 Ru1 P1 139.60(14) . . ? C4 Ru1 P1 96.49(13) . . ? C6 Ru1 P1 105.88(13) . . ? P2 Ru1 P1 98.48(5) . . ? C53 P2 C47 98.0(2) . . ? C53 P2 C59 100.3(2) . . ? C47 P2 C59 102.7(2) . . ? C53 P2 Ru1 116.00(17) . . ? C47 P2 Ru1 125.98(17) . . ? C59 P2 Ru1 110.17(16) . . ? C41 P1 C35 103.0(2) . . ? C41 P1 C29 101.9(2) . . ? C35 P1 C29 98.1(2) . . ? C41 P1 Ru1 109.32(16) . . ? C35 P1 Ru1 114.95(16) . . ? C29 P1 Ru1 126.65(17) . . ? F11 B1 F9 110.5(6) . . ? F11 B1 F8 109.1(6) . . ? F9 B1 F8 110.3(5) . . ? F11 B1 F14 108.8(6) . . ? F9 B1 F14 107.7(6) . . ? F8 B1 F14 110.3(5) . . ? C9 C1 C2 101.3(4) . . ? C9 C1 C10 106.0(4) . . ? C2 C1 C10 116.2(4) . . ? C9 C1 H1 110.9 . . ? C2 C1 H1 110.9 . . ? C10 C1 H1 110.9 . . ? C3 C2 C1 112.3(4) . . ? C3 C2 H2 123.8 . . ? C1 C2 H2 123.8 . . ? C2 C3 C4 109.2(5) . . ? C2 C3 H3 125.4 . . ? C4 C3 H3 125.4 . . ? C5 C4 C9 118.1(5) . . ? C5 C4 C3 134.3(5) . . ? C9 C4 C3 107.5(4) . . ? C5 C4 Ru1 71.5(3) . . ? C9 C4 Ru1 68.2(3) . . ? C3 C4 Ru1 127.6(3) . . ? C4 C5 C6 119.9(5) . . ? C4 C5 Ru1 72.9(3) . . ? C6 C5 Ru1 74.5(3) . . ? C4 C5 H5 120.0 . . ? C6 C5 H5 120.0 . . ? Ru1 C5 H5 124.2 . . ? C7 C6 C5 119.8(5) . . ? C7 C6 Ru1 70.8(3) . . ? C5 C6 Ru1 70.2(3) . . ? C7 C6 H6 120.1 . . ? C5 C6 H6 120.1 . . ? Ru1 C6 H6 131.7 . . ? C6 C7 C8 122.0(5) . . ? C6 C7 Ru1 74.4(3) . . ? C8 C7 Ru1 71.6(3) . . ? C6 C7 H7 119.0 . . ? C8 C7 H7 119.0 . . ? Ru1 C7 H7 127.2 . . ? C9 C8 C7 117.5(5) . . ? C9 C8 Ru1 69.4(3) . . ? C7 C8 Ru1 72.9(3) . . ? C9 C8 H8 121.2 . . ? C7 C8 H8 121.2 . . ? Ru1 C8 H8 128.6 . . ? C8 C9 C4 122.1(5) . . ? C8 C9 C1 129.0(5) . . ? C4 C9 C1 108.7(4) . . ? C8 C9 Ru1 74.5(3) . . ? C4 C9 Ru1 75.1(3) . . ? C1 C9 Ru1 117.4(3) . . ? C11 C10 C16 113.2(4) . . ? C11 C10 C1 112.9(4) . . ? C16 C10 C1 113.0(4) . . ? C11 C10 H10 105.6 . . ? C16 C10 H10 105.6 . . ? C1 C10 H10 105.6 . . ? C12 C11 C10 112.7(4) . . ? C12 C11 C13 110.7(4) . . ? C10 C11 C13 107.5(4) . . ? C12 C11 H11 108.6 . . ? C10 C11 H11 108.6 . . ? C13 C11 H11 108.6 . . ? C11 C12 H12A 109.5 . . ? C11 C12 H12B 109.5 . . ? H12A C12 H12B 109.5 . . ? C11 C12 H12C 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? C11 C13 C14 114.7(4) . . ? C11 C13 H13A 108.6 . . ? C14 C13 H13A 108.6 . . ? C11 C13 H13B 108.6 . . ? C14 C13 H13B 108.6 . . ? H13A C13 H13B 107.6 . . ? C17 C14 C15 109.9(4) . . ? C17 C14 C13 110.9(4) . . ? C15 C14 C13 111.4(4) . . ? C17 C14 C23 100.7(4) . . ? C15 C14 C23 110.5(4) . . ? C13 C14 C23 113.0(4) . . ? C16 C15 C14 126.9(5) . . ? C16 C15 H15 116.6 . . ? C14 C15 H15 116.6 . . ? C15 C16 C10 117.6(4) . . ? C15 C16 Ru1 127.2(4) . . ? C10 C16 Ru1 115.1(3) . . ? C18 C17 C22 119.3(5) . . ? C18 C17 C14 128.6(4) . . ? C22 C17 C14 112.1(4) . . ? C17 C18 C19 118.8(5) . . ? C17 C18 H18 120.6 . . ? C19 C18 H18 120.6 . . ? C20 C19 C18 121.5(5) . . ? C20 C19 H19 119.2 . . ? C18 C19 H19 119.2 . . ? C21 C20 C19 120.5(5) . . ? C21 C20 H20 119.8 . . ? C19 C20 H20 119.8 . . ? C20 C21 C22 119.0(5) . . ? C20 C21 H21 120.5 . . ? C22 C21 H21 120.5 . . ? C21 C22 C17 120.9(5) . . ? C21 C22 C24 131.1(5) . . ? C17 C22 C24 107.9(4) . . ? C28 C23 C24 119.3(4) . . ? C28 C23 C14 130.2(4) . . ? C24 C23 C14 110.5(4) . . ? C25 C24 C23 120.7(5) . . ? C25 C24 C22 130.5(5) . . ? C23 C24 C22 108.8(4) . . ? C26 C25 C24 119.1(5) . . ? C26 C25 H25 120.4 . . ? C24 C25 H25 120.4 . . ? C25 C26 C27 120.7(5) . . ? C25 C26 H26 119.6 . . ? C27 C26 H26 119.6 . . ? C26 C27 C28 120.8(5) . . ? C26 C27 H27 119.6 . . ? C28 C27 H27 119.6 . . ? C23 C28 C27 119.3(5) . . ? C23 C28 H28 120.3 . . ? C27 C28 H28 120.3 . . ? C30 C29 C34 117.2(5) . . ? C30 C29 P1 119.2(4) . . ? C34 C29 P1 123.5(4) . . ? C31 C30 C29 121.5(5) . . ? C31 C30 H30 119.3 . . ? C29 C30 H30 119.3 . . ? C32 C31 C30 120.0(6) . . ? C32 C31 H31 120.0 . . ? C30 C31 H31 120.0 . . ? C33 C32 C31 119.8(5) . . ? C33 C32 H32 120.1 . . ? C31 C32 H32 120.1 . . ? C32 C33 C34 120.1(5) . . ? C32 C33 H33 120.0 . . ? C34 C33 H33 120.0 . . ? C33 C34 C29 121.3(5) . . ? C33 C34 H34 119.3 . . ? C29 C34 H34 119.3 . . ? C36 C35 C40 117.9(5) . . ? C36 C35 P1 121.8(4) . . ? C40 C35 P1 120.3(4) . . ? C37 C36 C35 121.2(5) . . ? C37 C36 H36 119.4 . . ? C35 C36 H36 119.4 . . ? C38 C37 C36 120.4(5) . . ? C38 C37 H37 119.8 . . ? C36 C37 H37 119.8 . . ? C39 C38 C37 119.3(5) . . ? C39 C38 H38 120.3 . . ? C37 C38 H38 120.4 . . ? C38 C39 C40 120.9(5) . . ? C38 C39 H39 119.5 . . ? C40 C39 H39 119.5 . . ? C39 C40 C35 120.2(5) . . ? C39 C40 H40 119.9 . . ? C35 C40 H40 119.9 . . ? C42 C41 C46 117.8(5) . . ? C42 C41 P1 118.8(4) . . ? C46 C41 P1 123.4(4) . . ? C43 C42 C41 121.6(5) . . ? C43 C42 H42 119.2 . . ? C41 C42 H42 119.2 . . ? C42 C43 C44 120.8(5) . . ? C42 C43 H43 119.6 . . ? C44 C43 H43 119.6 . . ? C45 C44 C43 118.5(5) . . ? C45 C44 H44 120.7 . . ? C43 C44 H44 120.7 . . ? C44 C45 C46 121.2(5) . . ? C44 C45 H45 119.4 . . ? C46 C45 H45 119.4 . . ? C45 C46 C41 120.1(5) . . ? C45 C46 H46 119.9 . . ? C41 C46 H46 119.9 . . ? C52 C47 C48 118.0(5) . . ? C52 C47 P2 124.9(4) . . ? C48 C47 P2 117.0(4) . . ? C49 C48 C47 120.6(5) . . ? C49 C48 H48 119.7 . . ? C47 C48 H48 119.7 . . ? C50 C49 C48 120.9(5) . . ? C50 C49 H49 119.6 . . ? C48 C49 H49 119.6 . . ? C49 C50 C51 119.1(6) . . ? C49 C50 H50 120.4 . . ? C51 C50 H50 120.4 . . ? C52 C51 C50 121.0(6) . . ? C52 C51 H51 119.5 . . ? C50 C51 H51 119.5 . . ? C51 C52 C47 120.4(5) . . ? C51 C52 H52 119.8 . . ? C47 C52 H52 119.8 . . ? C58 C53 C54 118.0(5) . . ? C58 C53 P2 121.2(4) . . ? C54 C53 P2 120.6(4) . . ? C55 C54 C53 120.3(5) . . ? C55 C54 H54 119.8 . . ? C53 C54 H54 119.9 . . ? C56 C55 C54 120.6(5) . . ? C56 C55 H55 119.7 . . ? C54 C55 H55 119.7 . . ? C55 C56 C57 119.5(5) . . ? C55 C56 H56 120.2 . . ? C57 C56 H56 120.2 . . ? C58 C57 C56 120.2(5) . . ? C58 C57 H57 119.9 . . ? C56 C57 H57 119.9 . . ? C57 C58 C53 121.2(5) . . ? C57 C58 H58 119.4 . . ? C53 C58 H58 119.4 . . ? C60 C59 C64 118.2(5) . . ? C60 C59 P2 121.7(4) . . ? C64 C59 P2 120.0(4) . . ? C59 C60 C61 119.9(5) . . ? C59 C60 H60 120.1 . . ? C61 C60 H60 120.1 . . ? C62 C61 C60 120.7(6) . . ? C62 C61 H61 119.6 . . ? C60 C61 H61 119.6 . . ? C63 C62 C61 120.0(5) . . ? C63 C62 H62 120.0 . . ? C61 C62 H62 120.0 . . ? C62 C63 C64 120.3(6) . . ? C62 C63 H63 119.9 . . ? C64 C63 H63 119.9 . . ? C63 C64 C59 120.9(5) . . ? C63 C64 H64 119.6 . . ? C59 C64 H64 119.6 . . ? C16' Ru1' C9' 77.86(18) . . ? C16' Ru1' C8' 93.88(18) . . ? C9' Ru1' C8' 36.31(17) . . ? C16' Ru1' C7' 129.15(18) . . ? C9' Ru1' C7' 64.44(18) . . ? C8' Ru1' C7' 36.23(18) . . ? C16' Ru1' C4' 94.51(18) . . ? C9' Ru1' C4' 36.61(17) . . ? C8' Ru1' C4' 65.38(17) . . ? C7' Ru1' C4' 75.32(18) . . ? C16' Ru1' C5' 129.21(18) . . ? C9' Ru1' C5' 65.29(18) . . ? C8' Ru1' C5' 76.81(18) . . ? C7' Ru1' C5' 63.34(19) . . ? C4' Ru1' C5' 35.99(18) . . ? C16' Ru1' C6' 153.02(18) . . ? C9' Ru1' C6' 75.16(18) . . ? C8' Ru1' C6' 63.75(18) . . ? C7' Ru1' C6' 34.34(18) . . ? C4' Ru1' C6' 63.32(19) . . ? C5' Ru1' C6' 35.15(18) . . ? C16' Ru1' P2' 90.07(13) . . ? C9' Ru1' P2' 130.78(13) . . ? C8' Ru1' P2' 99.09(13) . . ? C7' Ru1' P2' 89.94(14) . . ? C4' Ru1' P2' 164.04(12) . . ? C5' Ru1' P2' 140.48(14) . . ? C6' Ru1' P2' 107.46(14) . . ? C16' Ru1' P1' 92.10(13) . . ? C9' Ru1' P1' 128.48(13) . . ? C8' Ru1' P1' 160.82(13) . . ? C7' Ru1' P1' 137.91(14) . . ? C4' Ru1' P1' 96.00(12) . . ? C5' Ru1' P1' 85.29(13) . . ? C6' Ru1' P1' 104.75(13) . . ? P2' Ru1' P1' 99.11(5) . . ? C59' P1' C29' 101.8(2) . . ? C59' P1' C35' 102.4(2) . . ? C29' P1' C35' 99.1(2) . . ? C59' P1' Ru1' 108.11(15) . . ? C29' P1' Ru1' 114.65(16) . . ? C35' P1' Ru1' 127.49(16) . . ? C53' P2' C41' 102.8(2) . . ? C53' P2' C47' 100.5(2) . . ? C41' P2' C47' 99.5(2) . . ? C53' P2' Ru1' 110.07(17) . . ? C41' P2' Ru1' 123.14(17) . . ? C47' P2' Ru1' 117.67(16) . . ? F4' B1' F3' 110.1(5) . . ? F4' B1' F1' 110.0(5) . . ? F3' B1' F1' 110.3(5) . . ? F4' B1' F2' 108.0(6) . . ? F3' B1' F2' 109.7(5) . . ? F1' B1' F2' 108.7(5) . . ? C2' C1' C9' 101.4(4) . . ? C2' C1' C10' 116.0(4) . . ? C9' C1' C10' 105.8(4) . . ? C2' C1' H1' 111.0 . . ? C9' C1' H1' 111.0 . . ? C10' C1' H1' 111.0 . . ? C3' C2' C1' 112.4(5) . . ? C3' C2' H2' 123.8 . . ? C1' C2' H2' 123.8 . . ? C2' C3' C4' 109.0(5) . . ? C2' C3' H3' 125.5 . . ? C4' C3' H3' 125.5 . . ? C9' C4' C5' 117.9(5) . . ? C9' C4' C3' 108.3(4) . . ? C5' C4' C3' 133.7(5) . . ? C9' C4' Ru1' 68.1(3) . . ? C5' C4' Ru1' 72.1(3) . . ? C3' C4' Ru1' 127.0(3) . . ? C6' C5' C4' 119.3(5) . . ? C6' C5' Ru1' 74.0(3) . . ? C4' C5' Ru1' 71.9(3) . . ? C6' C5' H5' 120.4 . . ? C4' C5' H5' 120.4 . . ? Ru1' C5' H5' 125.4 . . ? C7' C6' C5' 121.0(5) . . ? C7' C6' Ru1' 70.9(3) . . ? C5' C6' Ru1' 70.8(3) . . ? C7' C6' H6' 119.5 . . ? C5' C6' H6' 119.5 . . ? Ru1' C6' H6' 131.7 . . ? C6' C7' C8' 121.8(5) . . ? C6' C7' Ru1' 74.8(3) . . ? C8' C7' Ru1' 71.1(3) . . ? C6' C7' H7' 119.1 . . ? C8' C7' H7' 119.1 . . ? Ru1' C7' H7' 127.1 . . ? C9' C8' C7' 116.9(5) . . ? C9' C8' Ru1' 69.2(3) . . ? C7' C8' Ru1' 72.7(3) . . ? C9' C8' H8' 121.6 . . ? C7' C8' H8' 121.6 . . ? Ru1' C8' H8' 128.5 . . ? C8' C9' C4' 122.7(5) . . ? C8' C9' C1' 128.9(5) . . ? C4' C9' C1' 108.1(4) . . ? C8' C9' Ru1' 74.5(3) . . ? C4' C9' Ru1' 75.3(3) . . ? C1' C9' Ru1' 117.0(3) . . ? C16' C10' C1' 113.0(4) . . ? C16' C10' C11' 112.8(4) . . ? C1' C10' C11' 112.8(4) . . ? C16' C10' H10' 105.8 . . ? C1' C10' H10' 105.8 . . ? C11' C10' H10' 105.8 . . ? C12' C11' C13' 110.7(4) . . ? C12' C11' C10' 112.8(4) . . ? C13' C11' C10' 107.6(4) . . ? C12' C11' H11' 108.5 . . ? C13' C11' H11' 108.5 . . ? C10' C11' H11' 108.5 . . ? C11' C12' H12D 109.5 . . ? C11' C12' H12E 109.5 . . ? H12D C12' H12E 109.5 . . ? C11' C12' H12F 109.5 . . ? H12D C12' H12F 109.5 . . ? H12E C12' H12F 109.5 . . ? C11' C13' C14' 114.7(4) . . ? C11' C13' H13C 108.6 . . ? C14' C13' H13C 108.6 . . ? C11' C13' H13D 108.6 . . ? C14' C13' H13D 108.6 . . ? H13C C13' H13D 107.6 . . ? C23' C14' C13' 112.8(4) . . ? C23' C14' C15' 108.6(4) . . ? C13' C14' C15' 110.4(4) . . ? C23' C14' C17' 100.7(4) . . ? C13' C14' C17' 114.2(4) . . ? C15' C14' C17' 109.6(4) . . ? C16' C15' C14' 127.6(4) . . ? C16' C15' H15' 116.2 . . ? C14' C15' H15' 116.2 . . ? C15' C16' C10' 118.6(4) . . ? C15' C16' Ru1' 127.0(4) . . ? C10' C16' Ru1' 114.3(3) . . ? C18' C17' C22' 119.7(5) . . ? C18' C17' C14' 129.5(5) . . ? C22' C17' C14' 110.8(5) . . ? C17' C18' C19' 118.6(5) . . ? C17' C18' H18' 120.7 . . ? C19' C18' H18' 120.7 . . ? C20' C19' C18' 121.9(6) . . ? C20' C19' H19' 119.1 . . ? C18' C19' H19' 119.1 . . ? C21' C20' C19' 119.8(5) . . ? C21' C20' H20' 120.1 . . ? C19' C20' H20' 120.1 . . ? C20' C21' C22' 118.5(5) . . ? C20' C21' H21' 120.8 . . ? C22' C21' H21' 120.8 . . ? C17' C22' C21' 121.5(5) . . ? C17' C22' C24' 108.5(5) . . ? C21' C22' C24' 130.0(5) . . ? C28' C23' C24' 120.1(5) . . ? C28' C23' C14' 128.7(5) . . ? C24' C23' C14' 111.2(5) . . ? C23' C24' C25' 120.8(6) . . ? C23' C24' C22' 108.6(5) . . ? C25' C24' C22' 130.5(5) . . ? C26' C25' C24' 117.9(6) . . ? C26' C25' H25' 121.0 . . ? C24' C25' H25' 121.0 . . ? C27' C26' C25' 121.2(6) . . ? C27' C26' H26' 119.4 . . ? C25' C26' H26' 119.4 . . ? C26' C27' C28' 121.3(6) . . ? C26' C27' H27' 119.4 . . ? C28' C27' H27' 119.4 . . ? C27' C28' C23' 118.7(6) . . ? C27' C28' H28' 120.7 . . ? C23' C28' H28' 120.7 . . ? C34' C29' C30' 117.9(5) . . ? C34' C29' P1' 121.5(4) . . ? C30' C29' P1' 120.7(4) . . ? C31' C30' C29' 120.4(5) . . ? C31' C30' H30' 119.8 . . ? C29' C30' H30' 119.8 . . ? C32' C31' C30' 120.6(5) . . ? C32' C31' H31' 119.7 . . ? C30' C31' H31' 119.7 . . ? C31' C32' C33' 120.0(5) . . ? C31' C32' H32' 120.0 . . ? C33' C32' H32' 120.0 . . ? C32' C33' C34' 119.5(5) . . ? C32' C33' H33' 120.3 . . ? C34' C33' H33' 120.3 . . ? C33' C34' C29' 121.5(5) . . ? C33' C34' H34' 119.2 . . ? C29' C34' H34' 119.2 . . ? C40' C35' C36' 117.3(5) . . ? C40' C35' P1' 118.7(4) . . ? C36' C35' P1' 123.9(4) . . ? C37' C36' C35' 121.0(5) . . ? C37' C36' H36' 119.5 . . ? C35' C36' H36' 119.5 . . ? C36' C37' C38' 120.4(5) . . ? C36' C37' H37' 119.8 . . ? C38' C37' H37' 119.8 . . ? C39' C38' C37' 119.0(5) . . ? C39' C38' H38' 120.5 . . ? C37' C38' H38' 120.5 . . ? C38' C39' C40' 121.0(6) . . ? C38' C39' H39' 119.5 . . ? C40' C39' H39' 119.5 . . ? C35' C40' C39' 121.2(5) . . ? C35' C40' H40' 119.4 . . ? C39' C40' H40' 119.4 . . ? C42' C41' C46' 117.3(5) . . ? C42' C41' P2' 119.4(4) . . ? C46' C41' P2' 123.3(4) . . ? C43' C42' C41' 122.0(5) . . ? C43' C42' H42' 119.0 . . ? C41' C42' H42' 119.0 . . ? C44' C43' C42' 120.3(6) . . ? C44' C43' H43' 119.8 . . ? C42' C43' H43' 119.8 . . ? C43' C44' C45' 119.0(6) . . ? C43' C44' H44' 120.5 . . ? C45' C44' H44' 120.5 . . ? C44' C45' C46' 121.6(6) . . ? C44' C45' H45' 119.2 . . ? C46' C45' H45' 119.2 . . ? C45' C46' C41' 119.8(5) . . ? C45' C46' H46' 120.1 . . ? C41' C46' H46' 120.1 . . ? C48' C47' C52' 118.4(5) . . ? C48' C47' P2' 120.8(4) . . ? C52' C47' P2' 120.4(4) . . ? C47' C48' C49' 121.1(5) . . ? C47' C48' H48' 119.4 . . ? C49' C48' H48' 119.4 . . ? C50' C49' C48' 119.8(5) . . ? C50' C49' H49' 120.1 . . ? C48' C49' H49' 120.1 . . ? C49' C50' C51' 120.4(5) . . ? C49' C50' H50' 119.8 . . ? C51' C50' H50' 119.8 . . ? C50' C51' C52' 119.3(5) . . ? C50' C51' H51' 120.4 . . ? C52' C51' H51' 120.4 . . ? C51' C52' C47' 121.0(5) . . ? C51' C52' H52' 119.5 . . ? C47' C52' H52' 119.5 . . ? C54' C53' C58' 117.7(5) . . ? C54' C53' P2' 120.4(4) . . ? C58' C53' P2' 121.8(4) . . ? C55' C54' C53' 121.9(5) . . ? C55' C54' H54' 119.0 . . ? C53' C54' H54' 119.0 . . ? C56' C55' C54' 119.4(5) . . ? C56' C55' H55' 120.3 . . ? C54' C55' H55' 120.3 . . ? C57' C56' C55' 119.9(5) . . ? C57' C56' H56' 120.1 . . ? C55' C56' H56' 120.1 . . ? C56' C57' C58' 121.4(5) . . ? C56' C57' H57' 119.3 . . ? C58' C57' H57' 119.3 . . ? C57' C58' C53' 119.6(5) . . ? C57' C58' H58' 120.2 . . ? C53' C58' H58' 120.2 . . ? C64' C59' C60' 117.8(5) . . ? C64' C59' P1' 119.7(4) . . ? C60' C59' P1' 122.4(4) . . ? C63' C62' C61' 119.3(5) . . ? C63' C62' H62' 120.4 . . ? C61' C62' H62' 120.4 . . ? C62' C61' C60' 120.3(5) . . ? C62' C61' H61' 119.8 . . ? C60' C61' H61' 119.8 . . ? C61' C60' C59' 120.9(5) . . ? C61' C60' H60' 119.6 . . ? C59' C60' H60' 119.6 . . ? C63' C64' C59' 120.9(5) . . ? C63' C64' H64' 119.5 . . ? C59' C64' H64' 119.5 . . ? C62' C63' C64' 120.7(5) . . ? C62' C63' H63' 119.7 . . ? C64' C63' H63' 119.7 . . ? C65 C68 C66 106.0(8) . . ? C65 C68 H68A 110.5 . . ? C66 C68 H68A 110.5 . . ? C65 C68 H68B 110.5 . . ? C66 C68 H68B 110.5 . . ? H68A C68 H68B 108.7 . . ? C67 O1 C65 95.4(7) . . ? C67 C66 C68 108.7(7) . . ? C67 C66 H66A 110.0 . . ? C68 C66 H66A 110.0 . . ? C67 C66 H66B 110.0 . . ? C68 C66 H66B 110.0 . . ? H66A C66 H66B 108.3 . . ? C66 C67 O1 108.5(9) . . ? C66 C67 H67A 110.0 . . ? O1 C67 H67A 110.0 . . ? C66 C67 H67B 110.0 . . ? O1 C67 H67B 110.0 . . ? H67A C67 H67B 108.4 . . ? C68 C65 O1 108.1(8) . . ? C68 C65 H65A 110.1 . . ? O1 C65 H65A 110.1 . . ? C68 C65 H65B 110.1 . . ? O1 C65 H65B 110.1 . . ? H65A C65 H65B 108.4 . . ? C72 C71 C69 109.3(10) . . ? C72 C71 H71A 109.8 . . ? C69 C71 H71A 109.8 . . ? C72 C71 H71B 109.8 . . ? C69 C71 H71B 109.8 . . ? H71A C71 H71B 108.3 . . ? C71 C72 C70 104.6(8) . . ? C71 C72 H72A 110.8 . . ? C70 C72 H72A 110.8 . . ? C71 C72 H72B 110.8 . . ? C70 C72 H72B 110.8 . . ? H72A C72 H72B 108.9 . . ? C69 O2 C70 98.0(9) . . ? C71 C69 O2 105.9(9) . . ? C71 C69 H69A 110.5 . . ? O2 C69 H69A 110.6 . . ? C71 C69 H69B 110.6 . . ? O2 C69 H69B 110.5 . . ? H69A C69 H69B 108.7 . . ? C72 C70 O2 109.0(9) . . ? C72 C70 H70A 109.9 . . ? O2 C70 H70A 109.9 . . ? C72 C70 H70B 109.9 . . ? O2 C70 H70B 109.9 . . ? H70A C70 H70B 108.3 . . ? C76 O3 C74 94.1(15) . . ? C74 C73 C75 96.4(15) . . ? C74 C73 H73A 112.5 . . ? C75 C73 H73A 112.4 . . ? C74 C73 H73B 112.5 . . ? C75 C73 H73B 112.5 . . ? H73A C73 H73B 110.0 . . ? C73 C74 O3 122.3(12) . . ? C73 C74 H74A 106.7 . . ? O3 C74 H74A 106.8 . . ? C73 C74 H74B 106.8 . . ? O3 C74 H74B 106.7 . . ? H74A C74 H74B 106.6 . . ? C76 C75 C73 113.8(15) . . ? C76 C75 H75A 108.7 . . ? C73 C75 H75A 108.8 . . ? C76 C75 H75B 108.8 . . ? C73 C75 H75B 108.9 . . ? H75A C75 H75B 107.7 . . ? C75 C76 O3 112.3(18) . . ? C75 C76 H76A 109.1 . . ? O3 C76 H76A 109.1 . . ? C75 C76 H76B 109.2 . . ? O3 C76 H76B 109.1 . . ? H76A C76 H76B 107.8 . . ? 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 C16 Ru1 P2 C53 48.0(2) . . . . ? C9 Ru1 P2 C53 -26.8(2) . . . . ? C8 Ru1 P2 C53 -45.4(2) . . . . ? C5 Ru1 P2 C53 -125.7(3) . . . . ? C7 Ru1 P2 C53 -79.6(2) . . . . ? C4 Ru1 P2 C53 -65.7(5) . . . . ? C6 Ru1 P2 C53 -110.5(2) . . . . ? P1 Ru1 P2 C53 140.31(18) . . . . ? C16 Ru1 P2 C47 -75.1(2) . . . . ? C9 Ru1 P2 C47 -149.9(3) . . . . ? C8 Ru1 P2 C47 -168.5(2) . . . . ? C5 Ru1 P2 C47 111.2(3) . . . . ? C7 Ru1 P2 C47 157.3(2) . . . . ? C4 Ru1 P2 C47 171.2(5) . . . . ? C6 Ru1 P2 C47 126.4(2) . . . . ? P1 Ru1 P2 C47 17.2(2) . . . . ? C16 Ru1 P2 C59 161.0(2) . . . . ? C9 Ru1 P2 C59 86.3(2) . . . . ? C8 Ru1 P2 C59 67.6(2) . . . . ? C5 Ru1 P2 C59 -12.7(3) . . . . ? C7 Ru1 P2 C59 33.5(2) . . . . ? C4 Ru1 P2 C59 47.3(5) . . . . ? C6 Ru1 P2 C59 2.5(2) . . . . ? P1 Ru1 P2 C59 -106.65(18) . . . . ? C16 Ru1 P1 C41 -72.7(2) . . . . ? C9 Ru1 P1 C41 2.8(2) . . . . ? C8 Ru1 P1 C41 33.0(4) . . . . ? C5 Ru1 P1 C41 56.5(2) . . . . ? C7 Ru1 P1 C41 96.8(3) . . . . ? C4 Ru1 P1 C41 22.4(2) . . . . ? C6 Ru1 P1 C41 86.2(2) . . . . ? P2 Ru1 P1 C41 -164.88(17) . . . . ? C16 Ru1 P1 C35 172.1(2) . . . . ? C9 Ru1 P1 C35 -112.4(2) . . . . ? C8 Ru1 P1 C35 -82.2(4) . . . . ? C5 Ru1 P1 C35 -58.7(2) . . . . ? C7 Ru1 P1 C35 -18.4(3) . . . . ? C4 Ru1 P1 C35 -92.8(2) . . . . ? C6 Ru1 P1 C35 -28.9(2) . . . . ? P2 Ru1 P1 C35 79.94(18) . . . . ? C16 Ru1 P1 C29 49.5(2) . . . . ? C9 Ru1 P1 C29 125.0(3) . . . . ? C8 Ru1 P1 C29 155.2(4) . . . . ? C5 Ru1 P1 C29 178.7(2) . . . . ? C7 Ru1 P1 C29 -141.0(3) . . . . ? C4 Ru1 P1 C29 144.6(2) . . . . ? C6 Ru1 P1 C29 -151.5(2) . . . . ? P2 Ru1 P1 C29 -42.7(2) . . . . ? C9 C1 C2 C3 -6.0(5) . . . . ? C10 C1 C2 C3 108.4(5) . . . . ? C1 C2 C3 C4 0.3(6) . . . . ? C2 C3 C4 C5 -170.8(5) . . . . ? C2 C3 C4 C9 6.0(6) . . . . ? C2 C3 C4 Ru1 -69.7(6) . . . . ? C16 Ru1 C4 C5 166.8(3) . . . . ? C9 Ru1 C4 C5 -131.9(4) . . . . ? C8 Ru1 C4 C5 -102.0(3) . . . . ? C7 Ru1 C4 C5 -65.5(3) . . . . ? C6 Ru1 C4 C5 -30.3(3) . . . . ? P2 Ru1 C4 C5 -79.9(5) . . . . ? P1 Ru1 C4 C5 74.2(3) . . . . ? C16 Ru1 C4 C9 -61.3(3) . . . . ? C8 Ru1 C4 C9 29.8(3) . . . . ? C5 Ru1 C4 C9 131.9(4) . . . . ? C7 Ru1 C4 C9 66.3(3) . . . . ? C6 Ru1 C4 C9 101.5(3) . . . . ? P2 Ru1 C4 C9 52.0(6) . . . . ? P1 Ru1 C4 C9 -153.9(3) . . . . ? C16 Ru1 C4 C3 34.5(5) . . . . ? C9 Ru1 C4 C3 95.8(5) . . . . ? C8 Ru1 C4 C3 125.7(5) . . . . ? C5 Ru1 C4 C3 -132.3(6) . . . . ? C7 Ru1 C4 C3 162.2(5) . . . . ? C6 Ru1 C4 C3 -162.6(5) . . . . ? P2 Ru1 C4 C3 147.8(4) . . . . ? P1 Ru1 C4 C3 -58.1(4) . . . . ? C9 C4 C5 C6 8.3(7) . . . . ? C3 C4 C5 C6 -175.2(5) . . . . ? Ru1 C4 C5 C6 59.9(4) . . . . ? C9 C4 C5 Ru1 -51.6(4) . . . . ? C3 C4 C5 Ru1 124.9(6) . . . . ? C16 Ru1 C5 C4 -17.1(4) . . . . ? C9 Ru1 C5 C4 29.3(3) . . . . ? C8 Ru1 C5 C4 65.8(3) . . . . ? C7 Ru1 C5 C4 101.2(3) . . . . ? C6 Ru1 C5 C4 128.9(4) . . . . ? P2 Ru1 C5 C4 154.8(2) . . . . ? P1 Ru1 C5 C4 -106.6(3) . . . . ? C16 Ru1 C5 C6 -146.0(3) . . . . ? C9 Ru1 C5 C6 -99.5(3) . . . . ? C8 Ru1 C5 C6 -63.1(3) . . . . ? C7 Ru1 C5 C6 -27.6(3) . . . . ? C4 Ru1 C5 C6 -128.9(4) . . . . ? P2 Ru1 C5 C6 25.9(4) . . . . ? P1 Ru1 C5 C6 124.5(3) . . . . ? C4 C5 C6 C7 -6.7(7) . . . . ? Ru1 C5 C6 C7 52.5(4) . . . . ? C4 C5 C6 Ru1 -59.1(4) . . . . ? C16 Ru1 C6 C7 -63.1(5) . . . . ? C9 Ru1 C6 C7 -65.5(3) . . . . ? C8 Ru1 C6 C7 -28.7(3) . . . . ? C5 Ru1 C6 C7 -133.2(5) . . . . ? C4 Ru1 C6 C7 -102.7(3) . . . . ? P2 Ru1 C6 C7 64.3(3) . . . . ? P1 Ru1 C6 C7 168.0(3) . . . . ? C16 Ru1 C6 C5 70.1(5) . . . . ? C9 Ru1 C6 C5 67.8(3) . . . . ? C8 Ru1 C6 C5 104.5(3) . . . . ? C7 Ru1 C6 C5 133.2(5) . . . . ? C4 Ru1 C6 C5 30.5(3) . . . . ? P2 Ru1 C6 C5 -162.5(3) . . . . ? P1 Ru1 C6 C5 -58.8(3) . . . . ? C5 C6 C7 C8 3.6(7) . . . . ? Ru1 C6 C7 C8 55.8(4) . . . . ? C5 C6 C7 Ru1 -52.2(4) . . . . ? C16 Ru1 C7 C6 148.8(3) . . . . ? C9 Ru1 C7 C6 101.8(3) . . . . ? C8 Ru1 C7 C6 132.4(4) . . . . ? C5 Ru1 C7 C6 28.1(3) . . . . ? C4 Ru1 C7 C6 64.3(3) . . . . ? P2 Ru1 C7 C6 -119.8(3) . . . . ? P1 Ru1 C7 C6 -17.9(4) . . . . ? C16 Ru1 C7 C8 16.4(4) . . . . ? C9 Ru1 C7 C8 -30.6(3) . . . . ? C5 Ru1 C7 C8 -104.3(3) . . . . ? C4 Ru1 C7 C8 -68.1(3) . . . . ? C6 Ru1 C7 C8 -132.4(4) . . . . ? P2 Ru1 C7 C8 107.9(3) . . . . ? P1 Ru1 C7 C8 -150.3(2) . . . . ? C6 C7 C8 C9 -2.3(7) . . . . ? Ru1 C7 C8 C9 54.8(4) . . . . ? C6 C7 C8 Ru1 -57.1(4) . . . . ? C16 Ru1 C8 C9 63.7(3) . . . . ? C5 Ru1 C8 C9 -66.0(3) . . . . ? C7 Ru1 C8 C9 -129.3(4) . . . . ? C4 Ru1 C8 C9 -30.2(3) . . . . ? C6 Ru1 C8 C9 -101.2(3) . . . . ? P2 Ru1 C8 C9 156.1(3) . . . . ? P1 Ru1 C8 C9 -41.9(5) . . . . ? C16 Ru1 C8 C7 -167.0(3) . . . . ? C9 Ru1 C8 C7 129.3(4) . . . . ? C5 Ru1 C8 C7 63.2(3) . . . . ? C4 Ru1 C8 C7 99.0(3) . . . . ? C6 Ru1 C8 C7 28.1(3) . . . . ? P2 Ru1 C8 C7 -74.7(3) . . . . ? P1 Ru1 C8 C7 87.4(5) . . . . ? C7 C8 C9 C4 4.2(7) . . . . ? Ru1 C8 C9 C4 60.8(4) . . . . ? C7 C8 C9 C1 -169.5(5) . . . . ? Ru1 C8 C9 C1 -113.0(5) . . . . ? C7 C8 C9 Ru1 -56.5(4) . . . . ? C5 C4 C9 C8 -7.3(7) . . . . ? C3 C4 C9 C8 175.3(4) . . . . ? Ru1 C4 C9 C8 -60.5(4) . . . . ? C5 C4 C9 C1 167.6(4) . . . . ? C3 C4 C9 C1 -9.8(5) . . . . ? Ru1 C4 C9 C1 114.4(4) . . . . ? C5 C4 C9 Ru1 53.2(4) . . . . ? C3 C4 C9 Ru1 -124.2(3) . . . . ? C2 C1 C9 C8 -176.2(5) . . . . ? C10 C1 C9 C8 62.2(6) . . . . ? C2 C1 C9 C4 9.4(5) . . . . ? C10 C1 C9 C4 -112.3(4) . . . . ? C2 C1 C9 Ru1 91.9(4) . . . . ? C10 C1 C9 Ru1 -29.7(5) . . . . ? C16 Ru1 C9 C8 -113.5(3) . . . . ? C5 Ru1 C9 C8 101.6(3) . . . . ? C7 Ru1 C9 C8 30.1(3) . . . . ? C4 Ru1 C9 C8 130.1(4) . . . . ? C6 Ru1 C9 C8 65.4(3) . . . . ? P2 Ru1 C9 C8 -32.4(3) . . . . ? P1 Ru1 C9 C8 164.1(2) . . . . ? C16 Ru1 C9 C4 116.4(3) . . . . ? C8 Ru1 C9 C4 -130.1(4) . . . . ? C5 Ru1 C9 C4 -28.5(3) . . . . ? C7 Ru1 C9 C4 -100.0(3) . . . . ? C6 Ru1 C9 C4 -64.7(3) . . . . ? P2 Ru1 C9 C4 -162.5(2) . . . . ? P1 Ru1 C9 C4 34.0(3) . . . . ? C16 Ru1 C9 C1 12.8(4) . . . . ? C8 Ru1 C9 C1 126.3(5) . . . . ? C5 Ru1 C9 C1 -132.1(4) . . . . ? C7 Ru1 C9 C1 156.4(4) . . . . ? C4 Ru1 C9 C1 -103.6(5) . . . . ? C6 Ru1 C9 C1 -168.3(4) . . . . ? P2 Ru1 C9 C1 93.9(4) . . . . ? P1 Ru1 C9 C1 -69.7(4) . . . . ? C9 C1 C10 C11 166.1(4) . . . . ? C2 C1 C10 C11 54.4(6) . . . . ? C9 C1 C10 C16 36.0(5) . . . . ? C2 C1 C10 C16 -75.6(5) . . . . ? C16 C10 C11 C12 -177.1(4) . . . . ? C1 C10 C11 C12 52.9(6) . . . . ? C16 C10 C11 C13 -54.8(5) . . . . ? C1 C10 C11 C13 175.2(4) . . . . ? C12 C11 C13 C14 -176.8(4) . . . . ? C10 C11 C13 C14 59.6(6) . . . . ? C11 C13 C14 C17 -155.2(4) . . . . ? C11 C13 C14 C15 -32.4(6) . . . . ? C11 C13 C14 C23 92.7(5) . . . . ? C17 C14 C15 C16 123.0(5) . . . . ? C13 C14 C15 C16 -0.3(7) . . . . ? C23 C14 C15 C16 -126.8(5) . . . . ? C14 C15 C16 C10 3.7(7) . . . . ? C14 C15 C16 Ru1 -172.3(4) . . . . ? C11 C10 C16 C15 25.3(6) . . . . ? C1 C10 C16 C15 155.3(4) . . . . ? C11 C10 C16 Ru1 -158.2(3) . . . . ? C1 C10 C16 Ru1 -28.2(5) . . . . ? C9 Ru1 C16 C15 -175.2(5) . . . . ? C8 Ru1 C16 C15 152.0(4) . . . . ? C5 Ru1 C16 C15 -132.9(4) . . . . ? C7 Ru1 C16 C15 142.5(4) . . . . ? C4 Ru1 C16 C15 -142.8(4) . . . . ? C6 Ru1 C16 C15 -177.6(4) . . . . ? P2 Ru1 C16 C15 52.5(4) . . . . ? P1 Ru1 C16 C15 -46.1(4) . . . . ? C9 Ru1 C16 C10 8.7(3) . . . . ? C8 Ru1 C16 C10 -24.1(3) . . . . ? C5 Ru1 C16 C10 51.0(4) . . . . ? C7 Ru1 C16 C10 -33.6(4) . . . . ? C4 Ru1 C16 C10 41.1(3) . . . . ? C6 Ru1 C16 C10 6.3(6) . . . . ? P2 Ru1 C16 C10 -123.6(3) . . . . ? P1 Ru1 C16 C10 137.8(3) . . . . ? C15 C14 C17 C18 -64.1(7) . . . . ? C13 C14 C17 C18 59.6(7) . . . . ? C23 C14 C17 C18 179.4(5) . . . . ? C15 C14 C17 C22 115.9(5) . . . . ? C13 C14 C17 C22 -120.5(5) . . . . ? C23 C14 C17 C22 -0.7(5) . . . . ? C22 C17 C18 C19 -0.6(7) . . . . ? C14 C17 C18 C19 179.3(5) . . . . ? C17 C18 C19 C20 1.1(8) . . . . ? C18 C19 C20 C21 -0.2(8) . . . . ? C19 C20 C21 C22 -1.1(8) . . . . ? C20 C21 C22 C17 1.6(8) . . . . ? C20 C21 C22 C24 179.6(5) . . . . ? C18 C17 C22 C21 -0.7(7) . . . . ? C14 C17 C22 C21 179.4(5) . . . . ? C18 C17 C22 C24 -179.1(5) . . . . ? C14 C17 C22 C24 1.0(6) . . . . ? C17 C14 C23 C28 -178.3(5) . . . . ? C15 C14 C23 C28 65.6(7) . . . . ? C13 C14 C23 C28 -60.0(7) . . . . ? C17 C14 C23 C24 0.1(5) . . . . ? C15 C14 C23 C24 -116.0(4) . . . . ? C13 C14 C23 C24 118.4(5) . . . . ? C28 C23 C24 C25 -0.2(7) . . . . ? C14 C23 C24 C25 -178.8(4) . . . . ? C28 C23 C24 C22 179.0(4) . . . . ? C14 C23 C24 C22 0.4(6) . . . . ? C21 C22 C24 C25 0.1(9) . . . . ? C17 C22 C24 C25 178.3(5) . . . . ? C21 C22 C24 C23 -179.0(5) . . . . ? C17 C22 C24 C23 -0.8(6) . . . . ? C23 C24 C25 C26 -0.6(7) . . . . ? C22 C24 C25 C26 -179.7(5) . . . . ? C24 C25 C26 C27 1.5(8) . . . . ? C25 C26 C27 C28 -1.5(8) . . . . ? C24 C23 C28 C27 0.2(7) . . . . ? C14 C23 C28 C27 178.5(5) . . . . ? C26 C27 C28 C23 0.6(8) . . . . ? C41 P1 C29 C30 -142.5(4) . . . . ? C35 P1 C29 C30 -37.4(5) . . . . ? Ru1 P1 C29 C30 92.1(4) . . . . ? C41 P1 C29 C34 34.3(5) . . . . ? C35 P1 C29 C34 139.5(5) . . . . ? Ru1 P1 C29 C34 -91.0(5) . . . . ? C34 C29 C30 C31 -1.4(8) . . . . ? P1 C29 C30 C31 175.7(4) . . . . ? C29 C30 C31 C32 1.4(9) . . . . ? C30 C31 C32 C33 -0.4(9) . . . . ? C31 C32 C33 C34 -0.6(9) . . . . ? C32 C33 C34 C29 0.6(8) . . . . ? C30 C29 C34 C33 0.4(8) . . . . ? P1 C29 C34 C33 -176.6(4) . . . . ? C41 P1 C35 C36 -122.4(4) . . . . ? C29 P1 C35 C36 133.4(4) . . . . ? Ru1 P1 C35 C36 -3.6(5) . . . . ? C41 P1 C35 C40 59.3(5) . . . . ? C29 P1 C35 C40 -45.0(5) . . . . ? Ru1 P1 C35 C40 178.1(4) . . . . ? C40 C35 C36 C37 2.1(8) . . . . ? P1 C35 C36 C37 -176.2(4) . . . . ? C35 C36 C37 C38 -1.7(8) . . . . ? C36 C37 C38 C39 0.4(8) . . . . ? C37 C38 C39 C40 0.3(8) . . . . ? C38 C39 C40 C35 0.1(8) . . . . ? C36 C35 C40 C39 -1.4(8) . . . . ? P1 C35 C40 C39 177.0(4) . . . . ? C35 P1 C41 C42 -171.2(4) . . . . ? C29 P1 C41 C42 -69.9(4) . . . . ? Ru1 P1 C41 C42 66.2(4) . . . . ? C35 P1 C41 C46 11.5(5) . . . . ? C29 P1 C41 C46 112.8(4) . . . . ? Ru1 P1 C41 C46 -111.1(4) . . . . ? C46 C41 C42 C43 -1.9(7) . . . . ? P1 C41 C42 C43 -179.3(4) . . . . ? C41 C42 C43 C44 1.5(8) . . . . ? C42 C43 C44 C45 0.0(8) . . . . ? C43 C44 C45 C46 -1.2(8) . . . . ? C44 C45 C46 C41 0.8(8) . . . . ? C42 C41 C46 C45 0.8(7) . . . . ? P1 C41 C46 C45 178.1(4) . . . . ? C53 P2 C47 C52 122.3(5) . . . . ? C59 P2 C47 C52 19.8(5) . . . . ? Ru1 P2 C47 C52 -107.2(5) . . . . ? C53 P2 C47 C48 -52.4(4) . . . . ? C59 P2 C47 C48 -154.9(4) . . . . ? Ru1 P2 C47 C48 78.1(4) . . . . ? C52 C47 C48 C49 -0.1(8) . . . . ? P2 C47 C48 C49 175.0(4) . . . . ? C47 C48 C49 C50 -0.4(9) . . . . ? C48 C49 C50 C51 0.0(10) . . . . ? C49 C50 C51 C52 0.9(11) . . . . ? C50 C51 C52 C47 -1.5(10) . . . . ? C48 C47 C52 C51 1.1(8) . . . . ? P2 C47 C52 C51 -173.6(5) . . . . ? C47 P2 C53 C58 147.6(4) . . . . ? C59 P2 C53 C58 -107.8(4) . . . . ? Ru1 P2 C53 C58 10.8(5) . . . . ? C47 P2 C53 C54 -37.5(5) . . . . ? C59 P2 C53 C54 67.1(4) . . . . ? Ru1 P2 C53 C54 -174.3(4) . . . . ? C58 C53 C54 C55 0.3(7) . . . . ? P2 C53 C54 C55 -174.7(4) . . . . ? C53 C54 C55 C56 1.2(8) . . . . ? C54 C55 C56 C57 -1.2(8) . . . . ? C55 C56 C57 C58 -0.3(8) . . . . ? C56 C57 C58 C53 1.7(8) . . . . ? C54 C53 C58 C57 -1.7(7) . . . . ? P2 C53 C58 C57 173.3(4) . . . . ? C53 P2 C59 C60 14.2(5) . . . . ? C47 P2 C59 C60 115.0(4) . . . . ? Ru1 P2 C59 C60 -108.6(4) . . . . ? C53 P2 C59 C64 -167.2(4) . . . . ? C47 P2 C59 C64 -66.4(4) . . . . ? Ru1 P2 C59 C64 70.1(4) . . . . ? C64 C59 C60 C61 -0.3(8) . . . . ? P2 C59 C60 C61 178.4(4) . . . . ? C59 C60 C61 C62 1.1(8) . . . . ? C60 C61 C62 C63 -1.1(9) . . . . ? C61 C62 C63 C64 0.3(9) . . . . ? C62 C63 C64 C59 0.5(8) . . . . ? C60 C59 C64 C63 -0.6(8) . . . . ? P2 C59 C64 C63 -179.2(4) . . . . ? C16' Ru1' P1' C59' -70.7(2) . . . . ? C9' Ru1' P1' C59' 5.5(2) . . . . ? C8' Ru1' P1' C59' 37.5(4) . . . . ? C7' Ru1' P1' C59' 98.8(3) . . . . ? C4' Ru1' P1' C59' 24.1(2) . . . . ? C5' Ru1' P1' C59' 58.5(2) . . . . ? C6' Ru1' P1' C59' 88.0(2) . . . . ? P2' Ru1' P1' C59' -161.08(18) . . . . ? C16' Ru1' P1' C29' 176.6(2) . . . . ? C9' Ru1' P1' C29' -107.3(2) . . . . ? C8' Ru1' P1' C29' -75.3(4) . . . . ? C7' Ru1' P1' C29' -14.0(3) . . . . ? C4' Ru1' P1' C29' -88.7(2) . . . . ? C5' Ru1' P1' C29' -54.3(2) . . . . ? C6' Ru1' P1' C29' -24.7(2) . . . . ? P2' Ru1' P1' C29' 86.16(18) . . . . ? C16' Ru1' P1' C35' 51.7(2) . . . . ? C9' Ru1' P1' C35' 127.9(3) . . . . ? C8' Ru1' P1' C35' 159.9(4) . . . . ? C7' Ru1' P1' C35' -138.8(3) . . . . ? C4' Ru1' P1' C35' 146.5(2) . . . . ? C5' Ru1' P1' C35' -179.1(2) . . . . ? C6' Ru1' P1' C35' -149.6(2) . . . . ? P2' Ru1' P1' C35' -38.7(2) . . . . ? C16' Ru1' P2' C53' 158.1(2) . . . . ? C9' Ru1' P2' C53' 84.1(3) . . . . ? C8' Ru1' P2' C53' 64.1(2) . . . . ? C7' Ru1' P2' C53' 28.9(2) . . . . ? C4' Ru1' P2' C53' 51.2(5) . . . . ? C5' Ru1' P2' C53' -16.1(3) . . . . ? C6' Ru1' P2' C53' -1.1(2) . . . . ? P1' Ru1' P2' C53' -109.78(19) . . . . ? C16' Ru1' P2' C41' -80.5(2) . . . . ? C9' Ru1' P2' C41' -154.5(3) . . . . ? C8' Ru1' P2' C41' -174.5(2) . . . . ? C7' Ru1' P2' C41' 150.3(2) . . . . ? C4' Ru1' P2' C41' 172.6(5) . . . . ? C5' Ru1' P2' C41' 105.3(3) . . . . ? C6' Ru1' P2' C41' 120.3(2) . . . . ? P1' Ru1' P2' C41' 11.6(2) . . . . ? C16' Ru1' P2' C47' 43.9(2) . . . . ? C9' Ru1' P2' C47' -30.1(3) . . . . ? C8' Ru1' P2' C47' -50.1(2) . . . . ? C7' Ru1' P2' C47' -85.3(2) . . . . ? C4' Ru1' P2' C47' -63.0(5) . . . . ? C5' Ru1' P2' C47' -130.3(3) . . . . ? C6' Ru1' P2' C47' -115.3(2) . . . . ? P1' Ru1' P2' C47' 136.01(18) . . . . ? C9' C1' C2' C3' -6.0(5) . . . . ? C10' C1' C2' C3' 108.0(5) . . . . ? C1' C2' C3' C4' 0.7(6) . . . . ? C2' C3' C4' C9' 5.5(6) . . . . ? C2' C3' C4' C5' -171.2(5) . . . . ? C2' C3' C4' Ru1' -70.4(5) . . . . ? C16' Ru1' C4' C9' -62.6(3) . . . . ? C8' Ru1' C4' C9' 29.6(3) . . . . ? C7' Ru1' C4' C9' 66.7(3) . . . . ? C5' Ru1' C4' C9' 131.4(4) . . . . ? C6' Ru1' C4' C9' 101.3(3) . . . . ? P2' Ru1' C4' C9' 43.7(6) . . . . ? P1' Ru1' C4' C9' -155.2(3) . . . . ? C16' Ru1' C4' C5' 166.0(3) . . . . ? C9' Ru1' C4' C5' -131.4(4) . . . . ? C8' Ru1' C4' C5' -101.8(3) . . . . ? C7' Ru1' C4' C5' -64.6(3) . . . . ? C6' Ru1' C4' C5' -30.1(3) . . . . ? P2' Ru1' C4' C5' -87.7(5) . . . . ? P1' Ru1' C4' C5' 73.4(3) . . . . ? C16' Ru1' C4' C3' 34.3(4) . . . . ? C9' Ru1' C4' C3' 96.9(5) . . . . ? C8' Ru1' C4' C3' 126.5(5) . . . . ? C7' Ru1' C4' C3' 163.6(5) . . . . ? C5' Ru1' C4' C3' -131.7(6) . . . . ? C6' Ru1' C4' C3' -161.8(5) . . . . ? P2' Ru1' C4' C3' 140.6(4) . . . . ? P1' Ru1' C4' C3' -58.3(4) . . . . ? C9' C4' C5' C6' 7.0(7) . . . . ? C3' C4' C5' C6' -176.6(5) . . . . ? Ru1' C4' C5' C6' 59.0(4) . . . . ? C9' C4' C5' Ru1' -52.0(4) . . . . ? C3' C4' C5' Ru1' 124.4(6) . . . . ? C16' Ru1' C5' C6' -147.0(3) . . . . ? C9' Ru1' C5' C6' -99.4(3) . . . . ? C8' Ru1' C5' C6' -62.9(3) . . . . ? C7' Ru1' C5' C6' -26.9(3) . . . . ? C4' Ru1' C5' C6' -128.9(4) . . . . ? P2' Ru1' C5' C6' 25.5(4) . . . . ? P1' Ru1' C5' C6' 124.1(3) . . . . ? C16' Ru1' C5' C4' -18.1(4) . . . . ? C9' Ru1' C5' C4' 29.5(3) . . . . ? C8' Ru1' C5' C4' 66.1(3) . . . . ? C7' Ru1' C5' C4' 102.0(3) . . . . ? C6' Ru1' C5' C4' 128.9(4) . . . . ? P2' Ru1' C5' C4' 154.4(2) . . . . ? P1' Ru1' C5' C4' -107.0(3) . . . . ? C4' C5' C6' C7' -5.8(7) . . . . ? Ru1' C5' C6' C7' 52.2(4) . . . . ? C4' C5' C6' Ru1' -57.9(4) . . . . ? C16' Ru1' C6' C7' -65.9(5) . . . . ? C9' Ru1' C6' C7' -66.2(3) . . . . ? C8' Ru1' C6' C7' -29.2(3) . . . . ? C4' Ru1' C6' C7' -103.5(3) . . . . ? C5' Ru1' C6' C7' -134.2(5) . . . . ? P2' Ru1' C6' C7' 62.5(3) . . . . ? P1' Ru1' C6' C7' 167.2(3) . . . . ? C16' Ru1' C6' C5' 68.3(5) . . . . ? C9' Ru1' C6' C5' 68.0(3) . . . . ? C8' Ru1' C6' C5' 105.0(3) . . . . ? C7' Ru1' C6' C5' 134.2(5) . . . . ? C4' Ru1' C6' C5' 30.8(3) . . . . ? P2' Ru1' C6' C5' -163.3(3) . . . . ? P1' Ru1' C6' C5' -58.6(3) . . . . ? C5' C6' C7' C8' 3.4(7) . . . . ? Ru1' C6' C7' C8' 55.6(4) . . . . ? C5' C6' C7' Ru1' -52.2(4) . . . . ? C16' Ru1' C7' C6' 147.7(3) . . . . ? C9' Ru1' C7' C6' 101.3(4) . . . . ? C8' Ru1' C7' C6' 132.2(5) . . . . ? C4' Ru1' C7' C6' 63.9(3) . . . . ? C5' Ru1' C7' C6' 27.5(3) . . . . ? P2' Ru1' C7' C6' -122.2(3) . . . . ? P1' Ru1' C7' C6' -18.6(4) . . . . ? C16' Ru1' C7' C8' 15.6(4) . . . . ? C9' Ru1' C7' C8' -30.8(3) . . . . ? C4' Ru1' C7' C8' -68.2(3) . . . . ? C5' Ru1' C7' C8' -104.7(3) . . . . ? C6' Ru1' C7' C8' -132.2(5) . . . . ? P2' Ru1' C7' C8' 105.6(3) . . . . ? P1' Ru1' C7' C8' -150.8(2) . . . . ? C6' C7' C8' C9' -2.4(7) . . . . ? Ru1' C7' C8' C9' 54.9(4) . . . . ? C6' C7' C8' Ru1' -57.3(4) . . . . ? C16' Ru1' C8' C9' 63.4(3) . . . . ? C7' Ru1' C8' C9' -128.7(5) . . . . ? C4' Ru1' C8' C9' -29.8(3) . . . . ? C5' Ru1' C8' C9' -66.0(3) . . . . ? C6' Ru1' C8' C9' -100.9(3) . . . . ? P2' Ru1' C8' C9' 154.1(3) . . . . ? P1' Ru1' C8' C9' -44.5(6) . . . . ? C16' Ru1' C8' C7' -168.0(3) . . . . ? C9' Ru1' C8' C7' 128.7(5) . . . . ? C4' Ru1' C8' C7' 98.8(3) . . . . ? C5' Ru1' C8' C7' 62.6(3) . . . . ? C6' Ru1' C8' C7' 27.8(3) . . . . ? P2' Ru1' C8' C7' -77.3(3) . . . . ? P1' Ru1' C8' C7' 84.2(5) . . . . ? C7' C8' C9' C4' 3.9(7) . . . . ? Ru1' C8' C9' C4' 60.6(4) . . . . ? C7' C8' C9' C1' -169.1(4) . . . . ? Ru1' C8' C9' C1' -112.4(5) . . . . ? C7' C8' C9' Ru1' -56.7(4) . . . . ? C5' C4' C9' C8' -6.3(7) . . . . ? C3' C4' C9' C8' 176.4(4) . . . . ? Ru1' C4' C9' C8' -60.2(4) . . . . ? C5' C4' C9' C1' 168.0(4) . . . . ? C3' C4' C9' C1' -9.3(5) . . . . ? Ru1' C4' C9' C1' 114.1(3) . . . . ? C5' C4' C9' Ru1' 53.9(4) . . . . ? C3' C4' C9' Ru1' -123.3(4) . . . . ? C2' C1' C9' C8' -177.1(5) . . . . ? C10' C1' C9' C8' 61.5(6) . . . . ? C2' C1' C9' C4' 9.1(5) . . . . ? C10' C1' C9' C4' -112.3(4) . . . . ? C2' C1' C9' Ru1' 91.4(4) . . . . ? C10' C1' C9' Ru1' -30.0(5) . . . . ? C16' Ru1' C9' C8' -114.2(3) . . . . ? C7' Ru1' C9' C8' 30.8(3) . . . . ? C4' Ru1' C9' C8' 130.7(4) . . . . ? C5' Ru1' C9' C8' 101.6(3) . . . . ? C6' Ru1' C9' C8' 65.7(3) . . . . ? P2' Ru1' C9' C8' -34.8(4) . . . . ? P1' Ru1' C9' C8' 162.9(2) . . . . ? C16' Ru1' C9' C4' 115.1(3) . . . . ? C8' Ru1' C9' C4' -130.7(4) . . . . ? C7' Ru1' C9' C4' -99.9(3) . . . . ? C5' Ru1' C9' C4' -29.0(3) . . . . ? C6' Ru1' C9' C4' -65.0(3) . . . . ? P2' Ru1' C9' C4' -165.5(2) . . . . ? P1' Ru1' C9' C4' 32.2(3) . . . . ? C16' Ru1' C9' C1' 12.0(4) . . . . ? C8' Ru1' C9' C1' 126.2(5) . . . . ? C7' Ru1' C9' C1' 157.0(4) . . . . ? C4' Ru1' C9' C1' -103.1(5) . . . . ? C5' Ru1' C9' C1' -132.1(4) . . . . ? C6' Ru1' C9' C1' -168.1(4) . . . . ? P2' Ru1' C9' C1' 91.4(4) . . . . ? P1' Ru1' C9' C1' -70.9(4) . . . . ? C2' C1' C10' C16' -73.7(6) . . . . ? C9' C1' C10' C16' 37.7(5) . . . . ? C2' C1' C10' C11' 55.7(6) . . . . ? C9' C1' C10' C11' 167.1(4) . . . . ? C16' C10' C11' C12' -175.2(4) . . . . ? C1' C10' C11' C12' 55.3(6) . . . . ? C16' C10' C11' C13' -52.8(5) . . . . ? C1' C10' C11' C13' 177.7(4) . . . . ? C12' C11' C13' C14' -176.0(4) . . . . ? C10' C11' C13' C14' 60.3(5) . . . . ? C11' C13' C14' C23' -156.8(4) . . . . ? C11' C13' C14' C15' -35.0(6) . . . . ? C11' C13' C14' C17' 89.0(5) . . . . ? C23' C14' C15' C16' 126.0(5) . . . . ? C13' C14' C15' C16' 1.8(7) . . . . ? C17' C14' C15' C16' -124.8(5) . . . . ? C14' C15' C16' C10' 3.6(7) . . . . ? C14' C15' C16' Ru1' -172.9(4) . . . . ? C1' C10' C16' C15' 152.5(5) . . . . ? C11' C10' C16' C15' 23.1(6) . . . . ? C1' C10' C16' Ru1' -30.6(5) . . . . ? C11' C10' C16' Ru1' -160.0(3) . . . . ? C9' Ru1' C16' C15' -173.3(5) . . . . ? C8' Ru1' C16' C15' 153.9(4) . . . . ? C7' Ru1' C16' C15' 144.8(4) . . . . ? C4' Ru1' C16' C15' -140.5(4) . . . . ? C5' Ru1' C16' C15' -129.9(4) . . . . ? C6' Ru1' C16' C15' -173.6(4) . . . . ? P2' Ru1' C16' C15' 54.8(4) . . . . ? P1' Ru1' C16' C15' -44.3(4) . . . . ? C9' Ru1' C16' C10' 10.1(3) . . . . ? C8' Ru1' C16' C10' -22.7(3) . . . . ? C7' Ru1' C16' C10' -31.8(4) . . . . ? C4' Ru1' C16' C10' 42.9(3) . . . . ? C5' Ru1' C16' C10' 53.4(4) . . . . ? C6' Ru1' C16' C10' 9.8(6) . . . . ? P2' Ru1' C16' C10' -121.8(3) . . . . ? P1' Ru1' C16' C10' 139.1(3) . . . . ? C23' C14' C17' C18' -177.5(5) . . . . ? C13' C14' C17' C18' -56.3(7) . . . . ? C15' C14' C17' C18' 68.1(6) . . . . ? C23' C14' C17' C22' 3.0(5) . . . . ? C13' C14' C17' C22' 124.1(5) . . . . ? C15' C14' C17' C22' -111.4(5) . . . . ? C22' C17' C18' C19' 1.1(7) . . . . ? C14' C17' C18' C19' -178.4(5) . . . . ? C17' C18' C19' C20' -0.1(8) . . . . ? C18' C19' C20' C21' -0.4(9) . . . . ? C19' C20' C21' C22' -0.2(8) . . . . ? C18' C17' C22' C21' -1.6(7) . . . . ? C14' C17' C22' C21' 177.9(4) . . . . ? C18' C17' C22' C24' 178.8(4) . . . . ? C14' C17' C22' C24' -1.6(5) . . . . ? C20' C21' C22' C17' 1.2(8) . . . . ? C20' C21' C22' C24' -179.4(5) . . . . ? C13' C14' C23' C28' 56.3(7) . . . . ? C15' C14' C23' C28' -66.5(6) . . . . ? C17' C14' C23' C28' 178.4(5) . . . . ? C13' C14' C23' C24' -125.5(5) . . . . ? C15' C14' C23' C24' 111.7(5) . . . . ? C17' C14' C23' C24' -3.4(5) . . . . ? C28' C23' C24' C25' 0.5(8) . . . . ? C14' C23' C24' C25' -177.9(5) . . . . ? C28' C23' C24' C22' -178.9(5) . . . . ? C14' C23' C24' C22' 2.7(6) . . . . ? C17' C22' C24' C23' -0.7(6) . . . . ? C21' C22' C24' C23' 179.9(5) . . . . ? C17' C22' C24' C25' 180.0(5) . . . . ? C21' C22' C24' C25' 0.5(9) . . . . ? C23' C24' C25' C26' -0.2(8) . . . . ? C22' C24' C25' C26' 179.1(5) . . . . ? C24' C25' C26' C27' 0.5(9) . . . . ? C25' C26' C27' C28' -1.2(9) . . . . ? C26' C27' C28' C23' 1.5(8) . . . . ? C24' C23' C28' C27' -1.2(8) . . . . ? C14' C23' C28' C27' 176.9(5) . . . . ? C59' P1' C29' C34' -126.6(4) . . . . ? C35' P1' C29' C34' 128.6(4) . . . . ? Ru1' P1' C29' C34' -10.1(5) . . . . ? C59' P1' C29' C30' 53.9(4) . . . . ? C35' P1' C29' C30' -51.0(4) . . . . ? Ru1' P1' C29' C30' 170.3(4) . . . . ? C34' C29' C30' C31' 1.4(7) . . . . ? P1' C29' C30' C31' -179.0(4) . . . . ? C29' C30' C31' C32' -1.7(8) . . . . ? C30' C31' C32' C33' 0.6(8) . . . . ? C31' C32' C33' C34' 0.7(8) . . . . ? C32' C33' C34' C29' -0.9(8) . . . . ? C30' C29' C34' C33' -0.2(8) . . . . ? P1' C29' C34' C33' -179.7(4) . . . . ? C59' P1' C35' C40' -136.4(4) . . . . ? C29' P1' C35' C40' -32.1(4) . . . . ? Ru1' P1' C35' C40' 98.8(4) . . . . ? C59' P1' C35' C36' 40.5(5) . . . . ? C29' P1' C35' C36' 144.8(4) . . . . ? Ru1' P1' C35' C36' -84.3(4) . . . . ? C40' C35' C36' C37' -1.7(7) . . . . ? P1' C35' C36' C37' -178.6(4) . . . . ? C35' C36' C37' C38' 2.1(8) . . . . ? C36' C37' C38' C39' -1.4(8) . . . . ? C37' C38' C39' C40' 0.3(8) . . . . ? C36' C35' C40' C39' 0.6(7) . . . . ? P1' C35' C40' C39' 177.7(4) . . . . ? C38' C39' C40' C35' 0.1(8) . . . . ? C53' P2' C41' C42' -153.1(4) . . . . ? C47' P2' C41' C42' -50.0(5) . . . . ? Ru1' P2' C41' C42' 82.2(4) . . . . ? C53' P2' C41' C46' 24.1(5) . . . . ? C47' P2' C41' C46' 127.2(5) . . . . ? Ru1' P2' C41' C46' -100.6(5) . . . . ? C46' C41' C42' C43' -1.4(8) . . . . ? P2' C41' C42' C43' 176.1(4) . . . . ? C41' C42' C43' C44' 0.7(8) . . . . ? C42' C43' C44' C45' 1.4(9) . . . . ? C43' C44' C45' C46' -2.8(9) . . . . ? C44' C45' C46' C41' 2.1(9) . . . . ? C42' C41' C46' C45' 0.0(8) . . . . ? P2' C41' C46' C45' -177.3(4) . . . . ? C53' P2' C47' C48' 73.0(5) . . . . ? C41' P2' C47' C48' -32.1(5) . . . . ? Ru1' P2' C47' C48' -167.6(4) . . . . ? C53' P2' C47' C52' -99.8(4) . . . . ? C41' P2' C47' C52' 155.1(4) . . . . ? Ru1' P2' C47' C52' 19.6(5) . . . . ? C52' C47' C48' C49' -3.1(8) . . . . ? P2' C47' C48' C49' -176.0(4) . . . . ? C47' C48' C49' C50' 1.8(8) . . . . ? C48' C49' C50' C51' 0.9(8) . . . . ? C49' C50' C51' C52' -2.2(8) . . . . ? C50' C51' C52' C47' 0.8(8) . . . . ? C48' C47' C52' C51' 1.8(7) . . . . ? P2' C47' C52' C51' 174.7(4) . . . . ? C41' P2' C53' C54' -67.9(5) . . . . ? C47' P2' C53' C54' -170.3(4) . . . . ? Ru1' P2' C53' C54' 64.9(5) . . . . ? C41' P2' C53' C58' 114.5(5) . . . . ? C47' P2' C53' C58' 12.2(5) . . . . ? Ru1' P2' C53' C58' -112.6(4) . . . . ? C58' C53' C54' C55' -1.4(8) . . . . ? P2' C53' C54' C55' -179.0(4) . . . . ? C53' C54' C55' C56' 0.3(9) . . . . ? C54' C55' C56' C57' 1.6(9) . . . . ? C55' C56' C57' C58' -2.4(9) . . . . ? C56' C57' C58' C53' 1.3(9) . . . . ? C54' C53' C58' C57' 0.6(8) . . . . ? P2' C53' C58' C57' 178.2(4) . . . . ? C29' P1' C59' C64' -168.3(4) . . . . ? C35' P1' C59' C64' -66.1(4) . . . . ? Ru1' P1' C59' C64' 70.6(4) . . . . ? C29' P1' C59' C60' 15.5(4) . . . . ? C35' P1' C59' C60' 117.7(4) . . . . ? Ru1' P1' C59' C60' -105.7(4) . . . . ? C63' C62' C61' C60' -1.0(8) . . . . ? C62' C61' C60' C59' 0.8(7) . . . . ? C64' C59' C60' C61' 1.6(7) . . . . ? P1' C59' C60' C61' 177.9(4) . . . . ? C60' C59' C64' C63' -3.8(7) . . . . ? P1' C59' C64' C63' 179.7(4) . . . . ? C61' C62' C63' C64' -1.2(8) . . . . ? C59' C64' C63' C62' 3.7(8) . . . . ? C65 C68 C66 C67 2.8(9) . . . . ? C68 C66 C67 O1 -25.7(9) . . . . ? C65 O1 C67 C66 34.7(9) . . . . ? C66 C68 C65 O1 20.5(9) . . . . ? C67 O1 C65 C68 -32.9(9) . . . . ? C69 C71 C72 C70 29.1(14) . . . . ? C72 C71 C69 O2 -9.1(14) . . . . ? C70 O2 C69 C71 -12.1(11) . . . . ? C71 C72 C70 O2 -38.4(14) . . . . ? C69 O2 C70 C72 30.9(11) . . . . ? C75 C73 C74 O3 -11(2) . . . . ? C76 O3 C74 C73 8(2) . . . . ? C74 C73 C75 C76 9(2) . . . . ? C73 C75 C76 O3 -5(3) . . . . ? C74 O3 C76 C75 -1(2) . . . . ? _diffrn_measured_fraction_theta_max 0.969 _diffrn_reflns_theta_full 69.81 _diffrn_measured_fraction_theta_full 0.969 _refine_diff_density_max 1.021 _refine_diff_density_min -0.684 _refine_diff_density_rms 0.109