# Electronic Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2011 data_global _journal_name_full 'Dalton Trans.' _journal_coden_cambridge 0222 _journal_year ? _journal_volume ? _journal_page_first ? _publ_contact_author_email mwolf@chem.ubc.ca _publ_contact_author_name 'Michael Wolf' loop_ _publ_author_name A.Kuchison M.Wolf B.Patrick data_complex_8 _database_code_depnum_ccdc_archive 'CCDC 812123' #TrackingRef '- Kuchison_Dalton_final.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C51 H38.25 F12 N3 O0.63 P4 Ru S3' _chemical_formula_weight 1252.23 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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' S S 0.1246 0.1234 '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' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P bca' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, y, -z-1/2' '-x-1/2, y-1/2, z' 'x, -y-1/2, z-1/2' _cell_length_a 23.1585(18) _cell_length_b 17.9103(13) _cell_length_c 24.1797(18) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 10029.2(13) _cell_formula_units_Z 8 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 7382 _cell_measurement_theta_min 2.27 _cell_measurement_theta_max 27.42 _exptl_crystal_description needle _exptl_crystal_colour orange _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.14 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.659 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 5042 _exptl_absorpt_coefficient_mu 0.653 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.798 _exptl_absorpt_correction_T_max 0.937 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker X8 APEX II' _diffrn_measurement_method 'area detector' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 100537 _diffrn_reflns_av_R_equivalents 0.0722 _diffrn_reflns_av_sigmaI/netI 0.0454 _diffrn_reflns_limit_h_min -29 _diffrn_reflns_limit_h_max 30 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_l_min -31 _diffrn_reflns_limit_l_max 31 _diffrn_reflns_theta_min 1.67 _diffrn_reflns_theta_max 28.05 _reflns_number_total 12056 _reflns_number_gt 8465 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution ? _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0140P)^2^+50.3261P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 12056 _refine_ls_number_parameters 790 _refine_ls_number_restraints 149 _refine_ls_R_factor_all 0.0976 _refine_ls_R_factor_gt 0.0580 _refine_ls_wR_factor_ref 0.1323 _refine_ls_wR_factor_gt 0.1149 _refine_ls_goodness_of_fit_ref 1.152 _refine_ls_restrained_S_all 1.163 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group C1 C 0.7521(3) 0.3466(4) 0.2940(3) 0.0589(18) Uani 1 1 d . . . H1 H 0.7712 0.3773 0.3203 0.071 Uiso 1 1 calc R . . C2 C 0.7155(3) 0.3730(3) 0.2552(2) 0.0454(14) Uani 1 1 d . . . H2 H 0.7059 0.4243 0.2512 0.054 Uiso 1 1 calc R . . C3 C 0.6927(2) 0.3152(3) 0.2208(2) 0.0375(12) Uani 1 1 d . A . C4 C 0.7136(2) 0.2466(3) 0.2356(2) 0.0390(13) Uani 1 1 d . . . C5 C 0.7022(2) 0.1740(3) 0.2115(2) 0.0337(11) Uani 1 1 d . A . C6 C 0.7371(2) 0.1136(3) 0.2054(2) 0.0418(13) Uani 1 1 d . . . H6 H 0.7763 0.1130 0.2170 0.050 Uiso 1 1 calc R . . C7 C 0.7097(2) 0.0517(3) 0.1803(2) 0.0383(12) Uani 1 1 d . . . H7 H 0.7286 0.0055 0.1735 0.046 Uiso 1 1 calc R . . C8 C 0.6538(2) 0.0644(3) 0.1668(2) 0.0268(10) Uani 1 1 d . A . C9 C 0.6120(2) 0.0172(2) 0.1400(2) 0.0262(10) Uani 1 1 d . . . C10 C 0.5685(2) 0.0347(2) 0.10323(19) 0.0250(10) Uani 1 1 d . A . C11 C 0.5400(2) -0.0306(3) 0.0845(2) 0.0339(11) Uani 1 1 d . . . H11 H 0.5086 -0.0296 0.0591 0.041 Uiso 1 1 calc R . . C12 C 0.5614(2) -0.0939(3) 0.1060(2) 0.0348(12) Uani 1 1 d . . . H12 H 0.5476 -0.1423 0.0969 0.042 Uiso 1 1 calc R . . C13 C 0.6865(4) 0.3851(5) 0.1137(4) 0.0259(15) Uani 0.68(4) 1 d PG A 1 C14 C 0.7434(3) 0.3635(8) 0.1049(4) 0.034(3) Uani 0.68(4) 1 d PG A 1 H14 H 0.7607 0.3271 0.1282 0.041 Uiso 0.68(4) 1 calc PR A 1 C15 C 0.7750(3) 0.3952(12) 0.0621(4) 0.044(4) Uani 0.68(4) 1 d PG A 1 H15 H 0.8140 0.3805 0.0561 0.053 Uiso 0.68(4) 1 calc PR A 1 C16 C 0.7498(7) 0.4485(8) 0.0280(4) 0.051(4) Uani 0.68(4) 1 d PG A 1 H16 H 0.7714 0.4702 -0.0012 0.061 Uiso 0.68(4) 1 calc PR A 1 C17 C 0.6928(9) 0.4701(4) 0.0368(4) 0.047(3) Uani 0.68(4) 1 d PG A 1 H17 H 0.6755 0.5065 0.0135 0.056 Uiso 0.68(4) 1 calc PR A 1 C18 C 0.6612(6) 0.4383(7) 0.0796(4) 0.038(3) Uani 0.68(4) 1 d PG A 1 H18 H 0.6223 0.4531 0.0856 0.045 Uiso 0.68(4) 1 calc PR A 1 C19 C 0.5978(4) 0.3959(4) 0.2037(4) 0.022(4) Uani 0.518(16) 1 d PG A 1 C20 C 0.5844(5) 0.4691(4) 0.1895(4) 0.037(3) Uani 0.518(16) 1 d PG A 1 H20 H 0.6046 0.4931 0.1603 0.044 Uiso 0.518(16) 1 calc PR A 1 C21 C 0.5414(5) 0.5072(3) 0.2180(5) 0.048(4) Uani 0.518(16) 1 d PG A 1 H21 H 0.5323 0.5572 0.2083 0.057 Uiso 0.518(16) 1 calc PR A 1 C22 C 0.5119(4) 0.4721(5) 0.2608(4) 0.051(6) Uani 0.518(16) 1 d PG A 1 H22 H 0.4825 0.4981 0.2803 0.062 Uiso 0.518(16) 1 calc PR A 1 C23 C 0.5253(4) 0.3989(5) 0.2750(3) 0.033(3) Uani 0.518(16) 1 d PG A 1 H23 H 0.5051 0.3749 0.3042 0.040 Uiso 0.518(16) 1 calc PR A 1 C24 C 0.5683(4) 0.3608(4) 0.2464(4) 0.026(3) Uani 0.518(16) 1 d PG A 1 H24 H 0.5774 0.3108 0.2561 0.032 Uiso 0.518(16) 1 calc PR A 1 C25 C 0.5712(2) 0.1202(3) 0.00451(19) 0.0290(10) Uani 1 1 d . A . C26 C 0.6134(2) 0.0685(3) -0.0111(2) 0.0402(13) Uani 1 1 d . . . H26 H 0.6271 0.0331 0.0151 0.048 Uiso 1 1 calc R . . C27 C 0.6353(3) 0.0684(4) -0.0644(2) 0.0509(16) Uani 1 1 d . . . H27 H 0.6640 0.0329 -0.0745 0.061 Uiso 1 1 calc R . . C28 C 0.6160(3) 0.1190(4) -0.1026(2) 0.0549(17) Uani 1 1 d . . . H28 H 0.6314 0.1187 -0.1391 0.066 Uiso 1 1 calc R . . C29 C 0.5744(3) 0.1701(3) -0.0883(2) 0.0479(16) Uani 1 1 d . . . H29 H 0.5606 0.2048 -0.1149 0.057 Uiso 1 1 calc R . . C30 C 0.5524(2) 0.1712(3) -0.0347(2) 0.0361(12) Uani 1 1 d . . . H30 H 0.5241 0.2073 -0.0249 0.043 Uiso 1 1 calc R . . C31 C 0.4721(2) 0.1273(3) 0.0835(2) 0.0294(11) Uani 1 1 d . A . C32 C 0.4355(3) 0.1608(4) 0.0457(3) 0.0523(16) Uani 1 1 d . . . H32 H 0.4507 0.1818 0.0127 0.063 Uiso 1 1 calc R . . C33 C 0.3772(3) 0.1639(5) 0.0558(3) 0.066(2) Uani 1 1 d . . . H33 H 0.3524 0.1875 0.0298 0.079 Uiso 1 1 calc R . . C34 C 0.3545(3) 0.1335(4) 0.1023(3) 0.063(2) Uani 1 1 d . . . H34 H 0.3140 0.1353 0.1084 0.076 Uiso 1 1 calc R . . C35 C 0.3893(3) 0.1006(4) 0.1402(3) 0.067(2) Uani 1 1 d . . . H35 H 0.3736 0.0802 0.1732 0.080 Uiso 1 1 calc R . . C36 C 0.4486(2) 0.0971(4) 0.1301(3) 0.0539(17) Uani 1 1 d . . . H36 H 0.4731 0.0733 0.1563 0.065 Uiso 1 1 calc R . . C37 C 0.7090(2) 0.1860(3) 0.0597(2) 0.0376(12) Uani 1 1 d . . . H37 H 0.7178 0.1556 0.0908 0.045 Uiso 1 1 calc R . . C38 C 0.7463(3) 0.1855(4) 0.0155(2) 0.0495(15) Uani 1 1 d . . . H38 H 0.7799 0.1550 0.0160 0.059 Uiso 1 1 calc R . . C39 C 0.7345(3) 0.2293(4) -0.0289(3) 0.0558(17) Uani 1 1 d . . . H39 H 0.7595 0.2290 -0.0601 0.067 Uiso 1 1 calc R . . C40 C 0.6870(3) 0.2735(3) -0.0290(2) 0.0464(15) Uani 1 1 d . . . H40 H 0.6789 0.3050 -0.0596 0.056 Uiso 1 1 calc R . . C41 C 0.6498(2) 0.2722(3) 0.0171(2) 0.0353(12) Uani 1 1 d . . . C42 C 0.5957(3) 0.3146(3) 0.0199(2) 0.0367(12) Uani 1 1 d . . . C43 C 0.5753(3) 0.3647(3) -0.0189(3) 0.0517(17) Uani 1 1 d . . . H43 H 0.5971 0.3755 -0.0512 0.062 Uiso 1 1 calc R . . C44 C 0.5237(4) 0.3982(3) -0.0100(3) 0.062(2) Uani 1 1 d . . . H44 H 0.5094 0.4321 -0.0369 0.075 Uiso 1 1 calc R . . C45 C 0.4914(3) 0.3847(3) 0.0367(3) 0.0555(17) Uani 1 1 d . . . H45 H 0.4554 0.4088 0.0423 0.067 Uiso 1 1 calc R . . C46 C 0.5134(2) 0.3340(3) 0.0761(2) 0.0397(13) Uani 1 1 d . . . C47 C 0.4873(2) 0.3108(3) 0.1283(2) 0.0386(13) Uani 1 1 d . . . C48 C 0.4362(3) 0.3398(4) 0.1481(3) 0.0542(17) Uani 1 1 d . . . H48 H 0.4160 0.3769 0.1278 0.065 Uiso 1 1 calc R . . C49 C 0.4150(3) 0.3146(4) 0.1972(3) 0.0583(18) Uani 1 1 d . . . H49 H 0.3799 0.3348 0.2112 0.070 Uiso 1 1 calc R . . C50 C 0.4431(3) 0.2611(4) 0.2267(3) 0.0583(17) Uani 1 1 d . . . H50 H 0.4277 0.2423 0.2603 0.070 Uiso 1 1 calc R . . C51 C 0.4959(2) 0.2347(3) 0.2055(3) 0.0480(14) Uani 1 1 d . . . H51 H 0.5164 0.1977 0.2257 0.058 Uiso 1 1 calc R . . N1 N 0.66084(17) 0.2274(2) 0.06104(15) 0.0289(9) Uani 1 1 d . . . N2 N 0.56413(18) 0.3008(2) 0.06595(17) 0.0303(9) Uani 1 1 d . . . N3 N 0.51810(17) 0.2593(2) 0.15837(18) 0.0309(9) Uani 1 1 d . . . F1 F 0.8648(3) 0.2522(4) 0.1256(5) 0.189(9) Uani 0.635(12) 1 d PD B 1 F2 F 0.9013(4) 0.1574(6) 0.1704(3) 0.144(5) Uani 0.635(12) 1 d PD B 1 F3 F 0.8344(3) 0.1394(4) 0.1091(3) 0.087(3) Uani 0.635(12) 1 d PD B 1 F4 F 0.9526(3) 0.2158(4) 0.1078(5) 0.165(7) Uani 0.635(12) 1 d PD B 1 F5 F 0.8851(4) 0.1983(9) 0.0472(3) 0.218(10) Uani 0.635(12) 1 d PD B 1 F6 F 0.9226(4) 0.1042(3) 0.0920(4) 0.118(5) Uani 0.635(12) 1 d PD B 1 F7 F 0.8130(2) 0.0511(2) 0.88707(19) 0.0956(17) Uani 1 1 d . . . F8 F 0.8013(2) -0.0696(3) 0.9093(2) 0.0931(15) Uani 1 1 d . . . F9 F 0.76467(17) -0.0250(3) 0.82969(19) 0.0801(13) Uani 1 1 d . . . F10 F 0.88787(19) -0.0257(3) 0.8864(2) 0.0933(16) Uani 1 1 d . . . F11 F 0.8506(2) 0.0186(3) 0.80749(19) 0.0908(15) Uani 1 1 d . . . F12 F 0.8409(3) -0.1020(3) 0.8297(2) 0.1143(19) Uani 1 1 d . . . P1 P 0.64293(5) 0.33484(7) 0.16483(5) 0.0266(3) Uani 1 1 d . . . P2 P 0.55122(5) 0.12690(6) 0.07750(5) 0.0232(2) Uani 1 1 d . . . P3 P 0.89356(7) 0.17919(9) 0.10871(8) 0.0566(5) Uani 1 1 d D . . P4 P 0.82562(8) -0.02606(9) 0.85812(7) 0.0504(4) Uani 1 1 d . . . S1 S 0.76029(7) 0.25220(10) 0.29073(7) 0.0578(5) Uani 1 1 d . . . S2 S 0.63259(5) 0.15253(6) 0.18974(5) 0.0254(2) Uani 1 1 d . . . S3 S 0.61602(6) -0.07771(7) 0.15137(6) 0.0328(3) Uani 1 1 d . . . Ru1 Ru 0.596065(15) 0.231027(19) 0.121270(14) 0.02083(9) Uani 1 1 d . A . C19B C 0.5873(7) 0.4010(9) 0.1914(8) 0.028(4) Uani 0.482(16) 1 d P A 2 C20B C 0.5594(6) 0.4549(8) 0.1603(7) 0.050(4) Uani 0.482(16) 1 d P A 2 H20B H 0.5706 0.4635 0.1230 0.060 Uiso 0.482(16) 1 calc PR A 2 C21B C 0.5141(7) 0.4972(8) 0.1843(10) 0.068(6) Uani 0.482(16) 1 d P A 2 H21B H 0.4945 0.5338 0.1629 0.082 Uiso 0.482(16) 1 calc PR A 2 C22B C 0.4987(11) 0.4859(15) 0.2370(10) 0.070(7) Uani 0.482(16) 1 d P A 2 H22B H 0.4673 0.5131 0.2522 0.084 Uiso 0.482(16) 1 calc PR A 2 C23B C 0.5260(13) 0.4384(14) 0.2672(12) 0.078(9) Uani 0.482(16) 1 d P A 2 H23B H 0.5157 0.4336 0.3050 0.094 Uiso 0.482(16) 1 calc PR A 2 C24B C 0.5692(8) 0.3949(9) 0.2469(7) 0.048(4) Uani 0.482(16) 1 d P A 2 H24B H 0.5874 0.3597 0.2705 0.058 Uiso 0.482(16) 1 calc PR A 2 F1B F 0.9023(8) 0.2270(5) 0.0591(4) 0.170(15) Uani 0.365(12) 1 d PD B 2 F2B F 0.8853(6) 0.1336(5) 0.1618(4) 0.063(4) Uiso 0.365(12) 1 d PD B 2 F3B F 0.8900(9) 0.1108(6) 0.0744(5) 0.148(11) Uani 0.365(12) 1 d PD B 2 F4B F 0.8975(9) 0.2486(6) 0.1457(4) 0.172(14) Uani 0.365(12) 1 d PD B 2 F5B F 0.8292(4) 0.1899(13) 0.1055(6) 0.26(2) Uani 0.365(12) 1 d PD B 2 F6B F 0.9580(4) 0.1694(12) 0.1145(6) 0.206(16) Uani 0.365(12) 1 d PD B 2 O1 O 0.5527(4) 0.1819(5) 0.3173(4) 0.083(4) Uani 0.626(14) 1 d P . . C13B C 0.6902(9) 0.3892(12) 0.1214(10) 0.0259(15) Uani 0.32(4) 1 d PG A 2 C14B C 0.7385(12) 0.3460(13) 0.1096(12) 0.055(9) Uiso 0.32(4) 1 d PG A 2 H14B H 0.7452 0.3011 0.1296 0.066 Uiso 0.32(4) 1 calc PR A 2 C15B C 0.7769(8) 0.3684(17) 0.0687(12) 0.066(11) Uani 0.32(4) 1 d PG A 2 H15B H 0.8099 0.3388 0.0607 0.079 Uiso 0.32(4) 1 calc PR A 2 C16B C 0.7671(10) 0.4340(13) 0.0395(12) 0.052(8) Uani 0.32(4) 1 d PG A 2 H16B H 0.7933 0.4493 0.0116 0.062 Uiso 0.32(4) 1 calc PR A 2 C17B C 0.7188(16) 0.4773(10) 0.0513(15) 0.057(8) Uani 0.32(4) 1 d PG A 2 H17B H 0.7120 0.5221 0.0314 0.068 Uiso 0.32(4) 1 calc PR A 2 C18B C 0.6803(13) 0.4549(13) 0.0922(14) 0.046(7) Uani 0.32(4) 1 d PG A 2 H18B H 0.6473 0.4844 0.1003 0.056 Uiso 0.32(4) 1 calc PR A 2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C1 0.061(4) 0.073(5) 0.043(3) -0.005(3) -0.023(3) -0.029(4) C2 0.053(4) 0.044(3) 0.039(3) -0.006(3) -0.006(3) -0.020(3) C3 0.044(3) 0.036(3) 0.032(3) -0.002(2) -0.008(2) -0.018(2) C4 0.038(3) 0.045(3) 0.033(3) 0.006(2) -0.015(2) -0.013(2) C5 0.031(3) 0.040(3) 0.029(3) 0.009(2) -0.012(2) -0.009(2) C6 0.029(3) 0.051(3) 0.046(3) 0.003(3) -0.015(2) -0.001(2) C7 0.033(3) 0.040(3) 0.042(3) 0.001(2) -0.008(2) 0.005(2) C8 0.028(2) 0.022(2) 0.031(2) 0.0063(19) -0.0031(19) -0.0004(19) C9 0.028(2) 0.018(2) 0.032(2) 0.0041(19) 0.0068(19) 0.0032(18) C10 0.028(2) 0.017(2) 0.031(2) 0.0001(18) -0.0006(19) -0.0001(18) C11 0.035(3) 0.027(3) 0.040(3) -0.001(2) -0.003(2) -0.005(2) C12 0.037(3) 0.018(2) 0.049(3) -0.003(2) 0.002(2) -0.005(2) C13 0.031(3) 0.024(3) 0.023(3) -0.009(3) -0.003(3) -0.013(2) C14 0.023(4) 0.056(6) 0.023(4) -0.003(4) 0.008(3) -0.012(4) C15 0.019(5) 0.085(13) 0.028(6) -0.006(7) 0.012(4) -0.017(5) C16 0.054(9) 0.070(8) 0.027(5) -0.002(5) 0.014(6) -0.038(7) C17 0.063(9) 0.036(5) 0.042(6) 0.000(4) 0.004(5) -0.018(5) C18 0.056(7) 0.022(5) 0.036(5) -0.002(4) 0.010(5) -0.007(5) C19 0.022(7) 0.028(6) 0.016(6) -0.010(4) -0.010(5) -0.005(4) C20 0.050(8) 0.019(5) 0.041(7) -0.006(4) 0.016(6) -0.005(5) C21 0.063(9) 0.024(6) 0.056(8) -0.011(5) 0.018(7) 0.007(6) C22 0.063(17) 0.052(16) 0.039(12) -0.027(11) 0.021(10) -0.006(11) C23 0.038(6) 0.035(8) 0.027(5) -0.008(5) 0.013(4) -0.010(6) C24 0.034(6) 0.019(6) 0.026(5) 0.004(5) 0.005(4) 0.000(5) C25 0.033(3) 0.028(3) 0.026(2) -0.003(2) -0.007(2) -0.010(2) C26 0.044(3) 0.042(3) 0.035(3) -0.004(2) -0.005(2) 0.003(2) C27 0.054(4) 0.065(4) 0.034(3) -0.015(3) 0.004(3) 0.002(3) C28 0.069(4) 0.069(4) 0.027(3) -0.008(3) 0.004(3) -0.018(4) C29 0.063(4) 0.049(4) 0.031(3) 0.009(3) -0.014(3) -0.027(3) C30 0.046(3) 0.028(3) 0.035(3) 0.002(2) -0.014(2) -0.013(2) C31 0.028(2) 0.019(2) 0.041(3) -0.005(2) -0.008(2) -0.0020(19) C32 0.039(3) 0.077(5) 0.041(3) -0.005(3) -0.006(3) 0.015(3) C33 0.039(4) 0.099(6) 0.058(4) -0.017(4) -0.017(3) 0.022(4) C34 0.023(3) 0.063(4) 0.103(6) -0.031(4) -0.007(3) -0.001(3) C35 0.035(3) 0.067(5) 0.098(6) 0.013(4) 0.013(4) -0.010(3) C36 0.029(3) 0.055(4) 0.077(5) 0.027(3) -0.001(3) -0.003(3) C37 0.033(3) 0.038(3) 0.041(3) -0.009(2) 0.006(2) -0.004(2) C38 0.045(3) 0.060(4) 0.043(3) -0.014(3) 0.018(3) -0.010(3) C39 0.055(4) 0.069(4) 0.043(3) -0.014(3) 0.016(3) -0.028(4) C40 0.057(4) 0.052(4) 0.030(3) 0.008(3) 0.000(3) -0.029(3) C41 0.044(3) 0.032(3) 0.029(2) 0.001(2) -0.005(2) -0.021(2) C42 0.056(3) 0.025(2) 0.029(2) 0.007(2) -0.014(2) -0.025(2) C43 0.069(4) 0.039(3) 0.047(4) 0.018(3) -0.021(3) -0.018(3) C44 0.097(6) 0.034(3) 0.056(4) 0.017(3) -0.030(4) -0.011(4) C45 0.064(4) 0.034(3) 0.069(4) -0.001(3) -0.027(4) 0.014(3) C46 0.048(3) 0.023(3) 0.047(3) -0.003(2) -0.016(3) 0.005(2) C47 0.033(3) 0.026(3) 0.057(4) -0.016(2) -0.013(3) 0.006(2) C48 0.042(3) 0.045(4) 0.075(5) -0.015(3) -0.005(3) 0.012(3) C49 0.029(3) 0.055(4) 0.091(5) -0.025(4) 0.005(3) 0.004(3) C50 0.038(3) 0.061(4) 0.075(5) -0.004(4) 0.019(3) -0.006(3) C51 0.033(3) 0.046(3) 0.065(4) 0.002(3) 0.011(3) 0.000(3) N1 0.035(2) 0.026(2) 0.0252(19) -0.0031(17) 0.0030(17) -0.0161(18) N2 0.038(2) 0.0159(18) 0.037(2) 0.0009(17) -0.0133(19) -0.0065(17) N3 0.028(2) 0.023(2) 0.041(2) -0.0032(18) -0.0023(18) -0.0029(17) F1 0.086(7) 0.035(5) 0.44(3) 0.041(9) 0.080(12) 0.035(4) F2 0.201(13) 0.139(10) 0.093(7) -0.043(6) -0.078(8) 0.013(8) F3 0.066(6) 0.101(7) 0.093(6) 0.008(5) 0.018(5) -0.051(5) F4 0.045(5) 0.046(5) 0.40(2) -0.022(8) -0.027(8) -0.018(4) F5 0.083(7) 0.43(3) 0.136(11) 0.176(14) -0.027(7) -0.063(13) F6 0.142(11) 0.041(5) 0.172(11) 0.008(6) 0.109(9) -0.009(5) F7 0.150(5) 0.061(3) 0.076(3) -0.005(2) -0.043(3) 0.027(3) F8 0.099(4) 0.094(3) 0.087(3) 0.053(3) 0.000(3) -0.004(3) F9 0.058(3) 0.091(3) 0.092(3) 0.025(3) -0.024(2) -0.013(2) F10 0.078(3) 0.086(3) 0.116(4) 0.047(3) -0.047(3) -0.004(2) F11 0.080(3) 0.110(4) 0.083(3) 0.045(3) -0.007(3) -0.016(3) F12 0.141(5) 0.066(3) 0.136(5) -0.027(3) -0.015(4) 0.024(3) P1 0.0303(6) 0.0241(6) 0.0254(6) -0.0024(5) -0.0002(5) -0.0080(5) P2 0.0243(6) 0.0186(6) 0.0266(6) 0.0000(5) -0.0058(5) -0.0021(4) P3 0.0504(10) 0.0345(8) 0.0851(14) 0.0119(8) -0.0052(9) -0.0027(7) P4 0.0582(10) 0.0389(9) 0.0540(10) 0.0135(7) -0.0135(8) -0.0017(7) S1 0.0595(10) 0.0624(11) 0.0515(9) 0.0043(8) -0.0341(8) -0.0201(8) S2 0.0257(6) 0.0248(6) 0.0257(6) 0.0027(5) -0.0049(5) -0.0037(5) S3 0.0355(7) 0.0211(6) 0.0417(7) 0.0038(5) 0.0003(5) 0.0042(5) Ru1 0.02241(16) 0.01831(16) 0.02176(16) 0.00071(14) -0.00338(15) -0.00359(14) C19B 0.020(6) 0.040(8) 0.024(7) -0.011(5) -0.005(6) -0.012(5) C20B 0.044(8) 0.045(8) 0.061(10) -0.003(7) 0.011(7) 0.001(6) C21B 0.048(9) 0.045(8) 0.111(16) -0.008(9) 0.028(10) -0.003(7) C22B 0.052(11) 0.077(13) 0.080(18) -0.046(14) 0.019(13) -0.013(9) C23B 0.10(2) 0.08(3) 0.054(11) -0.025(13) 0.023(12) -0.029(17) C24B 0.065(9) 0.038(10) 0.042(8) -0.002(8) 0.014(7) 0.009(8) F1B 0.42(5) 0.033(7) 0.055(9) 0.008(6) 0.037(16) -0.062(15) F3B 0.18(3) 0.101(15) 0.163(19) -0.086(14) 0.006(17) -0.069(15) F4B 0.45(4) 0.041(8) 0.024(6) -0.005(5) 0.041(13) -0.003(15) F5B 0.12(2) 0.45(6) 0.21(3) 0.00(4) -0.02(2) 0.16(3) F6B 0.060(12) 0.42(5) 0.143(18) -0.11(2) -0.003(11) 0.08(2) O1 0.088(7) 0.083(7) 0.076(6) 0.006(5) -0.004(5) 0.015(5) C13B 0.031(3) 0.024(3) 0.023(3) -0.009(3) -0.003(3) -0.013(2) C15B 0.09(2) 0.050(17) 0.062(18) 0.007(13) -0.032(16) -0.041(14) C16B 0.039(13) 0.07(2) 0.043(16) -0.001(14) -0.006(13) -0.019(13) C17B 0.064(19) 0.049(14) 0.058(18) 0.019(12) 0.008(16) -0.031(13) C18B 0.030(12) 0.030(11) 0.079(18) -0.004(11) 0.019(11) -0.013(9) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag C1 C2 1.352(8) . ? C1 S1 1.702(7) . ? C1 H1 0.9500 . ? C2 C3 1.429(7) . ? C2 H2 0.9500 . ? C3 C4 1.368(8) . ? C3 P1 1.812(5) . ? C4 C5 1.448(7) . ? C4 S1 1.720(5) . ? C5 C6 1.358(8) . ? C5 S2 1.740(5) . ? C6 C7 1.417(7) . ? C6 H6 0.9500 . ? C7 C8 1.353(7) . ? C7 H7 0.9500 . ? C8 C9 1.440(6) . ? C8 S2 1.743(5) . ? C9 C10 1.380(6) . ? C9 S3 1.724(4) . ? C10 C11 1.418(6) . ? C10 P2 1.810(4) . ? C11 C12 1.343(7) . ? C11 H11 0.9500 . ? C12 S3 1.699(5) . ? C12 H12 0.9500 . ? C13 C14 1.3900 . ? C13 C18 1.3900 . ? C13 P1 1.832(6) . ? C14 C15 1.3900 . ? C14 H14 0.9500 . ? C15 C16 1.3900 . ? C15 H15 0.9500 . ? C16 C17 1.3900 . ? C16 H16 0.9500 . ? C17 C18 1.3900 . ? C17 H17 0.9500 . ? C18 H18 0.9500 . ? C19 C20 1.3900 . ? C19 C24 1.3900 . ? C19 P1 1.781(6) . ? C20 C21 1.3900 . ? C20 H20 0.9500 . ? C21 C22 1.3900 . ? C21 H21 0.9500 . ? C22 C23 1.3900 . ? C22 H22 0.9500 . ? C23 C24 1.3900 . ? C23 H23 0.9500 . ? C24 H24 0.9500 . ? C25 C30 1.387(7) . ? C25 C26 1.397(7) . ? C25 P2 1.829(5) . ? C26 C27 1.385(8) . ? C26 H26 0.9500 . ? C27 C28 1.370(9) . ? C27 H27 0.9500 . ? C28 C29 1.375(9) . ? C28 H28 0.9500 . ? C29 C30 1.392(8) . ? C29 H29 0.9500 . ? C30 H30 0.9500 . ? C31 C36 1.364(8) . ? C31 C32 1.384(7) . ? C31 P2 1.838(5) . ? C32 C33 1.374(9) . ? C32 H32 0.9500 . ? C33 C34 1.356(10) . ? C33 H33 0.9500 . ? C34 C35 1.355(10) . ? C34 H34 0.9500 . ? C35 C36 1.396(8) . ? C35 H35 0.9500 . ? C36 H36 0.9500 . ? C37 N1 1.340(7) . ? C37 C38 1.375(7) . ? C37 H37 0.9500 . ? C38 C39 1.359(9) . ? C38 H38 0.9500 . ? C39 C40 1.355(9) . ? C39 H39 0.9500 . ? C40 C41 1.408(7) . ? C40 H40 0.9500 . ? C41 N1 1.355(6) . ? C41 C42 1.467(8) . ? C42 N2 1.355(7) . ? C42 C43 1.380(7) . ? C43 C44 1.353(10) . ? C43 H43 0.9500 . ? C44 C45 1.377(10) . ? C44 H44 0.9500 . ? C45 C46 1.410(8) . ? C45 H45 0.9500 . ? C46 N2 1.340(7) . ? C46 C47 1.457(8) . ? C47 N3 1.375(6) . ? C47 C48 1.379(8) . ? C48 C49 1.363(10) . ? C48 H48 0.9500 . ? C49 C50 1.359(9) . ? C49 H49 0.9500 . ? C50 C51 1.408(8) . ? C50 H50 0.9500 . ? C51 N3 1.325(7) . ? C51 H51 0.9500 . ? N1 Ru1 2.092(4) . ? N2 Ru1 1.975(4) . ? N3 Ru1 2.079(4) . ? F1 P3 1.523(6) . ? F2 P3 1.552(6) . ? F3 P3 1.544(5) . ? F4 P3 1.517(6) . ? F5 P3 1.540(7) . ? F6 P3 1.556(6) . ? F7 P4 1.577(5) . ? F8 P4 1.567(4) . ? F9 P4 1.570(4) . ? F10 P4 1.595(4) . ? F11 P4 1.573(4) . ? F12 P4 1.565(5) . ? P1 C13B 1.803(14) . ? P1 C19B 1.863(15) . ? P1 Ru1 2.3967(12) . ? P2 Ru1 2.3826(12) . ? P3 F3B 1.481(9) . ? P3 F1B 1.489(9) . ? P3 F5B 1.504(9) . ? P3 F6B 1.508(9) . ? P3 F4B 1.534(8) . ? P3 F2B 1.534(10) . ? S2 Ru1 2.3309(12) . ? C19B C20B 1.38(2) . ? C19B C24B 1.410(19) . ? C20B C21B 1.419(18) . ? C20B H20B 0.9500 . ? C21B C22B 1.34(3) . ? C21B H21B 0.9500 . ? C22B C23B 1.29(4) . ? C22B H22B 0.9500 . ? C23B C24B 1.36(3) . ? C23B H23B 0.9500 . ? C24B H24B 0.9500 . ? C13B C14B 1.3900 . ? C13B C18B 1.3900 . ? C14B C15B 1.3900 . ? C14B H14B 0.9500 . ? C15B C16B 1.3900 . ? C15B H15B 0.9500 . ? C16B C17B 1.3900 . ? C16B H16B 0.9500 . ? C17B C18B 1.3900 . ? C17B H17B 0.9500 . ? C18B H18B 0.9500 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C2 C1 S1 112.7(4) . . ? C2 C1 H1 123.7 . . ? S1 C1 H1 123.7 . . ? C1 C2 C3 112.5(6) . . ? C1 C2 H2 123.8 . . ? C3 C2 H2 123.8 . . ? C4 C3 C2 111.6(5) . . ? C4 C3 P1 126.5(4) . . ? C2 C3 P1 121.9(4) . . ? C3 C4 C5 129.6(4) . . ? C3 C4 S1 111.9(4) . . ? C5 C4 S1 118.6(4) . . ? C6 C5 C4 130.6(5) . . ? C6 C5 S2 110.0(4) . . ? C4 C5 S2 119.3(4) . . ? C5 C6 C7 113.8(5) . . ? C5 C6 H6 123.1 . . ? C7 C6 H6 123.1 . . ? C8 C7 C6 113.5(5) . . ? C8 C7 H7 123.2 . . ? C6 C7 H7 123.2 . . ? C7 C8 C9 130.6(5) . . ? C7 C8 S2 110.3(4) . . ? C9 C8 S2 119.1(3) . . ? C10 C9 C8 130.3(4) . . ? C10 C9 S3 111.5(3) . . ? C8 C9 S3 118.1(3) . . ? C9 C10 C11 111.1(4) . . ? C9 C10 P2 126.2(3) . . ? C11 C10 P2 122.6(4) . . ? C12 C11 C10 113.6(5) . . ? C12 C11 H11 123.2 . . ? C10 C11 H11 123.2 . . ? C11 C12 S3 112.4(4) . . ? C11 C12 H12 123.8 . . ? S3 C12 H12 123.8 . . ? C14 C13 C18 120.0 . . ? C14 C13 P1 119.2(6) . . ? C18 C13 P1 120.4(5) . . ? C13 C14 C15 120.0 . . ? C13 C14 H14 120.0 . . ? C15 C14 H14 120.0 . . ? C16 C15 C14 120.0 . . ? C16 C15 H15 120.0 . . ? C14 C15 H15 120.0 . . ? C17 C16 C15 120.0 . . ? C17 C16 H16 120.0 . . ? C15 C16 H16 120.0 . . ? C16 C17 C18 120.0 . . ? C16 C17 H17 120.0 . . ? C18 C17 H17 120.0 . . ? C17 C18 C13 120.0 . . ? C17 C18 H18 120.0 . . ? C13 C18 H18 120.0 . . ? C20 C19 C24 120.0 . . ? C20 C19 P1 125.5(5) . . ? C24 C19 P1 113.8(5) . . ? C21 C20 C19 120.0 . . ? C21 C20 H20 120.0 . . ? C19 C20 H20 120.0 . . ? C22 C21 C20 120.0 . . ? C22 C21 H21 120.0 . . ? C20 C21 H21 120.0 . . ? C21 C22 C23 120.0 . . ? C21 C22 H22 120.0 . . ? C23 C22 H22 120.0 . . ? C22 C23 C24 120.0 . . ? C22 C23 H23 120.0 . . ? C24 C23 H23 120.0 . . ? C23 C24 C19 120.0 . . ? C23 C24 H24 120.0 . . ? C19 C24 H24 120.0 . . ? C30 C25 C26 118.1(5) . . ? C30 C25 P2 122.5(4) . . ? C26 C25 P2 118.8(4) . . ? C27 C26 C25 120.6(5) . . ? C27 C26 H26 119.7 . . ? C25 C26 H26 119.7 . . ? C28 C27 C26 120.4(6) . . ? C28 C27 H27 119.8 . . ? C26 C27 H27 119.8 . . ? C27 C28 C29 120.0(6) . . ? C27 C28 H28 120.0 . . ? C29 C28 H28 120.0 . . ? C28 C29 C30 120.1(6) . . ? C28 C29 H29 119.9 . . ? C30 C29 H29 119.9 . . ? C25 C30 C29 120.7(6) . . ? C25 C30 H30 119.6 . . ? C29 C30 H30 119.6 . . ? C36 C31 C32 118.3(5) . . ? C36 C31 P2 117.5(4) . . ? C32 C31 P2 124.1(4) . . ? C33 C32 C31 120.1(6) . . ? C33 C32 H32 119.9 . . ? C31 C32 H32 119.9 . . ? C34 C33 C32 120.9(6) . . ? C34 C33 H33 119.6 . . ? C32 C33 H33 119.6 . . ? C35 C34 C33 120.3(6) . . ? C35 C34 H34 119.9 . . ? C33 C34 H34 119.9 . . ? C34 C35 C36 119.1(7) . . ? C34 C35 H35 120.4 . . ? C36 C35 H35 120.4 . . ? C31 C36 C35 121.3(6) . . ? C31 C36 H36 119.4 . . ? C35 C36 H36 119.4 . . ? N1 C37 C38 123.1(6) . . ? N1 C37 H37 118.5 . . ? C38 C37 H37 118.5 . . ? C39 C38 C37 118.9(6) . . ? C39 C38 H38 120.5 . . ? C37 C38 H38 120.5 . . ? C40 C39 C38 120.1(6) . . ? C40 C39 H39 119.9 . . ? C38 C39 H39 119.9 . . ? C39 C40 C41 119.1(6) . . ? C39 C40 H40 120.5 . . ? C41 C40 H40 120.5 . . ? N1 C41 C40 121.0(5) . . ? N1 C41 C42 115.6(4) . . ? C40 C41 C42 123.4(5) . . ? N2 C42 C43 119.5(6) . . ? N2 C42 C41 113.8(4) . . ? C43 C42 C41 126.7(5) . . ? C44 C43 C42 118.8(6) . . ? C44 C43 H43 120.6 . . ? C42 C43 H43 120.6 . . ? C43 C44 C45 122.2(6) . . ? C43 C44 H44 118.9 . . ? C45 C44 H44 118.9 . . ? C44 C45 C46 118.1(6) . . ? C44 C45 H45 120.9 . . ? C46 C45 H45 120.9 . . ? N2 C46 C45 118.5(6) . . ? N2 C46 C47 113.3(4) . . ? C45 C46 C47 128.2(6) . . ? N3 C47 C48 120.9(6) . . ? N3 C47 C46 115.7(5) . . ? C48 C47 C46 123.3(5) . . ? C49 C48 C47 119.3(6) . . ? C49 C48 H48 120.4 . . ? C47 C48 H48 120.4 . . ? C50 C49 C48 121.1(6) . . ? C50 C49 H49 119.4 . . ? C48 C49 H49 119.4 . . ? C49 C50 C51 117.6(6) . . ? C49 C50 H50 121.2 . . ? C51 C50 H50 121.2 . . ? N3 C51 C50 122.5(6) . . ? N3 C51 H51 118.7 . . ? C50 C51 H51 118.7 . . ? C37 N1 C41 117.7(4) . . ? C37 N1 Ru1 129.1(4) . . ? C41 N1 Ru1 113.1(3) . . ? C46 N2 C42 122.9(5) . . ? C46 N2 Ru1 119.0(4) . . ? C42 N2 Ru1 118.1(4) . . ? C51 N3 C47 118.5(5) . . ? C51 N3 Ru1 128.8(4) . . ? C47 N3 Ru1 112.7(3) . . ? C19 P1 C13B 109.4(8) . . ? C19 P1 C3 95.7(4) . . ? C13B P1 C3 98.9(8) . . ? C19 P1 C13 112.2(4) . . ? C13B P1 C13 6.9(10) . . ? C3 P1 C13 104.5(4) . . ? C19 P1 C19B 12.1(8) . . ? C13B P1 C19B 106.1(9) . . ? C3 P1 C19B 107.8(6) . . ? C13 P1 C19B 107.5(6) . . ? C19 P1 Ru1 116.3(3) . . ? C13B P1 Ru1 116.0(9) . . ? C3 P1 Ru1 117.73(17) . . ? C13 P1 Ru1 109.5(3) . . ? C19B P1 Ru1 109.4(5) . . ? C10 P2 C25 102.5(2) . . ? C10 P2 C31 101.4(2) . . ? C25 P2 C31 109.2(2) . . ? C10 P2 Ru1 117.71(15) . . ? C25 P2 Ru1 111.70(15) . . ? C31 P2 Ru1 113.39(15) . . ? F3B P3 F1B 91.9(4) . . ? F3B P3 F5B 91.2(4) . . ? F1B P3 F5B 91.1(4) . . ? F3B P3 F6B 90.7(4) . . ? F1B P3 F6B 90.4(4) . . ? F5B P3 F6B 177.5(5) . . ? F3B P3 F4 113.6(8) . . ? F1B P3 F4 67.4(7) . . ? F5B P3 F4 146.8(8) . . ? F6B P3 F4 32.8(8) . . ? F3B P3 F1 146.6(7) . . ? F1B P3 F1 77.4(7) . . ? F5B P3 F1 58.0(8) . . ? F6B P3 F1 120.5(8) . . ? F4 P3 F1 91.6(3) . . ? F3B P3 F4B 178.3(6) . . ? F1B P3 F4B 89.8(4) . . ? F5B P3 F4B 89.2(4) . . ? F6B P3 F4B 88.9(4) . . ? F4 P3 F4B 66.7(8) . . ? F1 P3 F4B 34.4(7) . . ? F3B P3 F2B 91.2(4) . . ? F1B P3 F2B 176.9(4) . . ? F5B P3 F2B 89.3(4) . . ? F6B P3 F2B 89.1(4) . . ? F4 P3 F2B 110.8(6) . . ? F1 P3 F2B 100.3(7) . . ? F4B P3 F2B 87.2(4) . . ? F3B P3 F5 68.7(7) . . ? F1B P3 F5 27.1(6) . . ? F5B P3 F5 78.2(7) . . ? F6B P3 F5 104.0(7) . . ? F4 P3 F5 90.2(4) . . ? F1 P3 F5 90.7(4) . . ? F4B P3 F5 113.0(6) . . ? F2B P3 F5 155.8(6) . . ? F3B P3 F3 64.7(7) . . ? F1B P3 F3 113.0(7) . . ? F5B P3 F3 34.9(8) . . ? F6B P3 F3 145.4(8) . . ? F4 P3 F3 178.1(4) . . ? F1 P3 F3 90.3(3) . . ? F4B P3 F3 115.0(8) . . ? F2B P3 F3 68.8(5) . . ? F5 P3 F3 89.8(3) . . ? F3B P3 F2 109.6(6) . . ? F1B P3 F2 154.7(5) . . ? F5B P3 F2 101.3(7) . . ? F6B P3 F2 76.5(7) . . ? F4 P3 F2 91.1(4) . . ? F1 P3 F2 90.6(4) . . ? F4B P3 F2 68.7(5) . . ? F2B P3 F2 22.5(5) . . ? F5 P3 F2 178.2(5) . . ? F3 P3 F2 88.9(3) . . ? F3B P3 F6 33.3(7) . . ? F1B P3 F6 103.2(6) . . ? F5B P3 F6 121.6(8) . . ? F6B P3 F6 59.8(7) . . ? F4 P3 F6 88.9(3) . . ? F1 P3 F6 179.4(5) . . ? F4B P3 F6 145.6(7) . . ? F2B P3 F6 79.1(6) . . ? F5 P3 F6 89.8(6) . . ? F3 P3 F6 89.2(3) . . ? F2 P3 F6 89.0(4) . . ? F12 P4 F8 89.7(3) . . ? F12 P4 F9 91.2(3) . . ? F8 P4 F9 91.7(3) . . ? F12 P4 F11 91.0(3) . . ? F8 P4 F11 179.0(3) . . ? F9 P4 F11 89.1(2) . . ? F12 P4 F7 177.6(3) . . ? F8 P4 F7 91.1(3) . . ? F9 P4 F7 91.0(3) . . ? F11 P4 F7 88.2(3) . . ? F12 P4 F10 89.3(3) . . ? F8 P4 F10 89.4(3) . . ? F9 P4 F10 178.9(3) . . ? F11 P4 F10 89.9(3) . . ? F7 P4 F10 88.5(3) . . ? C1 S1 C4 91.4(3) . . ? C5 S2 C8 92.0(2) . . ? C5 S2 Ru1 114.70(17) . . ? C8 S2 Ru1 115.00(16) . . ? C12 S3 C9 91.5(2) . . ? N2 Ru1 N3 79.21(17) . . ? N2 Ru1 N1 79.42(17) . . ? N3 Ru1 N1 158.57(16) . . ? N2 Ru1 S2 177.36(13) . . ? N3 Ru1 S2 98.95(12) . . ? N1 Ru1 S2 102.46(12) . . ? N2 Ru1 P2 91.80(11) . . ? N3 Ru1 P2 90.21(11) . . ? N1 Ru1 P2 88.81(10) . . ? S2 Ru1 P2 90.09(4) . . ? N2 Ru1 P1 88.63(11) . . ? N3 Ru1 P1 90.85(11) . . ? N1 Ru1 P1 90.29(10) . . ? S2 Ru1 P1 89.51(4) . . ? P2 Ru1 P1 178.92(5) . . ? C20B C19B C24B 115.5(14) . . ? C20B C19B P1 125.3(12) . . ? C24B C19B P1 119.0(13) . . ? C19B C20B C21B 119.7(15) . . ? C19B C20B H20B 120.1 . . ? C21B C20B H20B 120.1 . . ? C22B C21B C20B 120.4(18) . . ? C22B C21B H21B 119.8 . . ? C20B C21B H21B 119.8 . . ? C23B C22B C21B 121(2) . . ? C23B C22B H22B 119.7 . . ? C21B C22B H22B 119.7 . . ? C22B C23B C24B 122(3) . . ? C22B C23B H23B 118.9 . . ? C24B C23B H23B 118.9 . . ? C23B C24B C19B 121.3(18) . . ? C23B C24B H24B 119.3 . . ? C19B C24B H24B 119.3 . . ? C14B C13B C18B 120.0 . . ? C14B C13B P1 107.8(15) . . ? C18B C13B P1 130.8(15) . . ? C13B C14B C15B 120.0 . . ? C13B C14B H14B 120.0 . . ? C15B C14B H14B 120.0 . . ? C16B C15B C14B 120.0 . . ? C16B C15B H15B 120.0 . . ? C14B C15B H15B 120.0 . . ? C17B C16B C15B 120.0 . . ? C17B C16B H16B 120.0 . . ? C15B C16B H16B 120.0 . . ? C16B C17B C18B 120.0 . . ? C16B C17B H17B 120.0 . . ? C18B C17B H17B 120.0 . . ? C17B C18B C13B 120.0 . . ? C17B C18B H18B 120.0 . . ? C13B C18B H18B 120.0 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag S1 C1 C2 C3 -0.1(7) . . . . ? C1 C2 C3 C4 -0.1(8) . . . . ? C1 C2 C3 P1 -179.4(5) . . . . ? C2 C3 C4 C5 -179.3(6) . . . . ? P1 C3 C4 C5 -0.1(9) . . . . ? C2 C3 C4 S1 0.2(6) . . . . ? P1 C3 C4 S1 179.5(3) . . . . ? C3 C4 C5 C6 145.7(6) . . . . ? S1 C4 C5 C6 -33.9(8) . . . . ? C3 C4 C5 S2 -39.3(8) . . . . ? S1 C4 C5 S2 141.1(3) . . . . ? C4 C5 C6 C7 179.1(5) . . . . ? S2 C5 C6 C7 3.8(6) . . . . ? C5 C6 C7 C8 0.2(7) . . . . ? C6 C7 C8 C9 178.5(5) . . . . ? C6 C7 C8 S2 -4.1(6) . . . . ? C7 C8 C9 C10 -144.2(6) . . . . ? S2 C8 C9 C10 38.6(7) . . . . ? C7 C8 C9 S3 32.6(7) . . . . ? S2 C8 C9 S3 -144.6(3) . . . . ? C8 C9 C10 C11 176.1(5) . . . . ? S3 C9 C10 C11 -0.9(5) . . . . ? C8 C9 C10 P2 -0.3(8) . . . . ? S3 C9 C10 P2 -177.2(3) . . . . ? C9 C10 C11 C12 -0.4(6) . . . . ? P2 C10 C11 C12 176.1(4) . . . . ? C10 C11 C12 S3 1.5(6) . . . . ? C18 C13 C14 C15 0.0 . . . . ? P1 C13 C14 C15 172.8(7) . . . . ? C13 C14 C15 C16 0.0 . . . . ? C14 C15 C16 C17 0.0 . . . . ? C15 C16 C17 C18 0.0 . . . . ? C16 C17 C18 C13 0.0 . . . . ? C14 C13 C18 C17 0.0 . . . . ? P1 C13 C18 C17 -172.7(7) . . . . ? C24 C19 C20 C21 0.0 . . . . ? P1 C19 C20 C21 169.5(9) . . . . ? C19 C20 C21 C22 0.0 . . . . ? C20 C21 C22 C23 0.0 . . . . ? C21 C22 C23 C24 0.0 . . . . ? C22 C23 C24 C19 0.0 . . . . ? C20 C19 C24 C23 0.0 . . . . ? P1 C19 C24 C23 -170.6(8) . . . . ? C30 C25 C26 C27 -0.2(8) . . . . ? P2 C25 C26 C27 -171.3(4) . . . . ? C25 C26 C27 C28 0.0(9) . . . . ? C26 C27 C28 C29 -0.3(10) . . . . ? C27 C28 C29 C30 0.8(9) . . . . ? C26 C25 C30 C29 0.8(7) . . . . ? P2 C25 C30 C29 171.5(4) . . . . ? C28 C29 C30 C25 -1.1(8) . . . . ? C36 C31 C32 C33 0.6(9) . . . . ? P2 C31 C32 C33 -174.5(5) . . . . ? C31 C32 C33 C34 -0.7(11) . . . . ? C32 C33 C34 C35 1.1(11) . . . . ? C33 C34 C35 C36 -1.3(11) . . . . ? C32 C31 C36 C35 -0.8(10) . . . . ? P2 C31 C36 C35 174.6(5) . . . . ? C34 C35 C36 C31 1.1(11) . . . . ? N1 C37 C38 C39 0.6(9) . . . . ? C37 C38 C39 C40 1.0(9) . . . . ? C38 C39 C40 C41 -1.2(9) . . . . ? C39 C40 C41 N1 -0.2(8) . . . . ? C39 C40 C41 C42 -176.4(5) . . . . ? N1 C41 C42 N2 -1.4(6) . . . . ? C40 C41 C42 N2 175.0(4) . . . . ? N1 C41 C42 C43 178.7(5) . . . . ? C40 C41 C42 C43 -4.9(8) . . . . ? N2 C42 C43 C44 -0.8(8) . . . . ? C41 C42 C43 C44 179.1(5) . . . . ? C42 C43 C44 C45 0.9(10) . . . . ? C43 C44 C45 C46 -0.2(10) . . . . ? C44 C45 C46 N2 -0.7(8) . . . . ? C44 C45 C46 C47 -179.9(5) . . . . ? N2 C46 C47 N3 -0.2(6) . . . . ? C45 C46 C47 N3 179.0(5) . . . . ? N2 C46 C47 C48 177.5(5) . . . . ? C45 C46 C47 C48 -3.3(9) . . . . ? N3 C47 C48 C49 -2.6(9) . . . . ? C46 C47 C48 C49 179.8(5) . . . . ? C47 C48 C49 C50 -0.5(10) . . . . ? C48 C49 C50 C51 2.2(10) . . . . ? C49 C50 C51 N3 -0.8(10) . . . . ? C38 C37 N1 C41 -2.0(7) . . . . ? C38 C37 N1 Ru1 175.5(4) . . . . ? C40 C41 N1 C37 1.7(7) . . . . ? C42 C41 N1 C37 178.2(4) . . . . ? C40 C41 N1 Ru1 -176.1(4) . . . . ? C42 C41 N1 Ru1 0.3(5) . . . . ? C45 C46 N2 C42 0.9(7) . . . . ? C47 C46 N2 C42 -179.8(4) . . . . ? C45 C46 N2 Ru1 179.0(4) . . . . ? C47 C46 N2 Ru1 -1.7(6) . . . . ? C43 C42 N2 C46 -0.1(7) . . . . ? C41 C42 N2 C46 180.0(4) . . . . ? C43 C42 N2 Ru1 -178.2(4) . . . . ? C41 C42 N2 Ru1 1.9(5) . . . . ? C50 C51 N3 C47 -2.2(8) . . . . ? C50 C51 N3 Ru1 177.6(4) . . . . ? C48 C47 N3 C51 3.9(7) . . . . ? C46 C47 N3 C51 -178.3(5) . . . . ? C48 C47 N3 Ru1 -175.9(4) . . . . ? C46 C47 N3 Ru1 1.9(5) . . . . ? C20 C19 P1 C13B 22.5(11) . . . . ? C24 C19 P1 C13B -167.5(10) . . . . ? C20 C19 P1 C3 124.0(7) . . . . ? C24 C19 P1 C3 -66.0(6) . . . . ? C20 C19 P1 C13 15.8(8) . . . . ? C24 C19 P1 C13 -174.2(6) . . . . ? C20 C19 P1 C19B -54(3) . . . . ? C24 C19 P1 C19B 116(3) . . . . ? C20 C19 P1 Ru1 -111.3(6) . . . . ? C24 C19 P1 Ru1 58.8(6) . . . . ? C4 C3 P1 C19 134.8(6) . . . . ? C2 C3 P1 C19 -46.0(6) . . . . ? C4 C3 P1 C13B -114.5(10) . . . . ? C2 C3 P1 C13B 64.7(10) . . . . ? C4 C3 P1 C13 -110.5(6) . . . . ? C2 C3 P1 C13 68.7(6) . . . . ? C4 C3 P1 C19B 135.3(7) . . . . ? C2 C3 P1 C19B -45.5(7) . . . . ? C4 C3 P1 Ru1 11.1(6) . . . . ? C2 C3 P1 Ru1 -169.7(4) . . . . ? C14 C13 P1 C19 140.4(7) . . . . ? C18 C13 P1 C19 -46.8(7) . . . . ? C14 C13 P1 C13B 73(8) . . . . ? C18 C13 P1 C13B -114(9) . . . . ? C14 C13 P1 C3 38.0(8) . . . . ? C18 C13 P1 C3 -149.2(5) . . . . ? C14 C13 P1 C19B 152.4(9) . . . . ? C18 C13 P1 C19B -34.9(8) . . . . ? C14 C13 P1 Ru1 -88.9(8) . . . . ? C18 C13 P1 Ru1 83.9(6) . . . . ? C9 C10 P2 C25 112.0(4) . . . . ? C11 C10 P2 C25 -63.9(4) . . . . ? C9 C10 P2 C31 -135.2(4) . . . . ? C11 C10 P2 C31 48.8(5) . . . . ? C9 C10 P2 Ru1 -10.9(5) . . . . ? C11 C10 P2 Ru1 173.1(4) . . . . ? C30 C25 P2 C10 163.5(4) . . . . ? C26 C25 P2 C10 -25.9(4) . . . . ? C30 C25 P2 C31 56.6(5) . . . . ? C26 C25 P2 C31 -132.7(4) . . . . ? C30 C25 P2 Ru1 -69.6(4) . . . . ? C26 C25 P2 Ru1 101.1(4) . . . . ? C36 C31 P2 C10 41.9(5) . . . . ? C32 C31 P2 C10 -143.0(5) . . . . ? C36 C31 P2 C25 149.5(4) . . . . ? C32 C31 P2 C25 -35.4(5) . . . . ? C36 C31 P2 Ru1 -85.3(5) . . . . ? C32 C31 P2 Ru1 89.8(5) . . . . ? C2 C1 S1 C4 0.2(6) . . . . ? C3 C4 S1 C1 -0.3(5) . . . . ? C5 C4 S1 C1 179.4(5) . . . . ? C6 C5 S2 C8 -5.1(4) . . . . ? C4 C5 S2 C8 178.9(4) . . . . ? C6 C5 S2 Ru1 -123.9(4) . . . . ? C4 C5 S2 Ru1 60.1(4) . . . . ? C7 C8 S2 C5 5.2(4) . . . . ? C9 C8 S2 C5 -177.0(4) . . . . ? C7 C8 S2 Ru1 123.8(3) . . . . ? C9 C8 S2 Ru1 -58.5(4) . . . . ? C11 C12 S3 C9 -1.7(4) . . . . ? C10 C9 S3 C12 1.5(4) . . . . ? C8 C9 S3 C12 -175.9(4) . . . . ? C46 N2 Ru1 N3 2.1(4) . . . . ? C42 N2 Ru1 N3 -179.7(3) . . . . ? C46 N2 Ru1 N1 -179.5(4) . . . . ? C42 N2 Ru1 N1 -1.4(3) . . . . ? C46 N2 Ru1 S2 -44(3) . . . . ? C42 N2 Ru1 S2 134(3) . . . . ? C46 N2 Ru1 P2 92.0(4) . . . . ? C42 N2 Ru1 P2 -89.8(3) . . . . ? C46 N2 Ru1 P1 -89.0(4) . . . . ? C42 N2 Ru1 P1 89.2(3) . . . . ? C51 N3 Ru1 N2 178.1(5) . . . . ? C47 N3 Ru1 N2 -2.1(3) . . . . ? C51 N3 Ru1 N1 173.6(4) . . . . ? C47 N3 Ru1 N1 -6.6(6) . . . . ? C51 N3 Ru1 S2 -3.8(5) . . . . ? C47 N3 Ru1 S2 176.0(3) . . . . ? C51 N3 Ru1 P2 86.3(5) . . . . ? C47 N3 Ru1 P2 -93.9(3) . . . . ? C51 N3 Ru1 P1 -93.5(5) . . . . ? C47 N3 Ru1 P1 86.3(3) . . . . ? C37 N1 Ru1 N2 -177.1(4) . . . . ? C41 N1 Ru1 N2 0.5(3) . . . . ? C37 N1 Ru1 N3 -172.5(4) . . . . ? C41 N1 Ru1 N3 5.0(6) . . . . ? C37 N1 Ru1 S2 4.8(4) . . . . ? C41 N1 Ru1 S2 -177.6(3) . . . . ? C37 N1 Ru1 P2 -85.0(4) . . . . ? C41 N1 Ru1 P2 92.6(3) . . . . ? C37 N1 Ru1 P1 94.4(4) . . . . ? C41 N1 Ru1 P1 -88.0(3) . . . . ? C5 S2 Ru1 N2 -83(3) . . . . ? C8 S2 Ru1 N2 173(3) . . . . ? C5 S2 Ru1 N3 -128.3(2) . . . . ? C8 S2 Ru1 N3 126.8(2) . . . . ? C5 S2 Ru1 N1 52.7(2) . . . . ? C8 S2 Ru1 N1 -52.2(2) . . . . ? C5 S2 Ru1 P2 141.5(2) . . . . ? C8 S2 Ru1 P2 36.60(18) . . . . ? C5 S2 Ru1 P1 -37.5(2) . . . . ? C8 S2 Ru1 P1 -142.40(18) . . . . ? C10 P2 Ru1 N2 173.4(2) . . . . ? C25 P2 Ru1 N2 55.3(2) . . . . ? C31 P2 Ru1 N2 -68.6(2) . . . . ? C10 P2 Ru1 N3 -107.4(2) . . . . ? C25 P2 Ru1 N3 134.5(2) . . . . ? C31 P2 Ru1 N3 10.6(2) . . . . ? C10 P2 Ru1 N1 94.0(2) . . . . ? C25 P2 Ru1 N1 -24.1(2) . . . . ? C31 P2 Ru1 N1 -148.0(2) . . . . ? C10 P2 Ru1 S2 -8.43(18) . . . . ? C25 P2 Ru1 S2 -126.55(18) . . . . ? C31 P2 Ru1 S2 109.58(18) . . . . ? C10 P2 Ru1 P1 60(2) . . . . ? C25 P2 Ru1 P1 -58(2) . . . . ? C31 P2 Ru1 P1 178(100) . . . . ? C19 P1 Ru1 N2 74.4(4) . . . . ? C13B P1 Ru1 N2 -56.3(8) . . . . ? C3 P1 Ru1 N2 -173.0(2) . . . . ? C13 P1 Ru1 N2 -54.0(3) . . . . ? C19B P1 Ru1 N2 63.6(6) . . . . ? C19 P1 Ru1 N3 -4.8(4) . . . . ? C13B P1 Ru1 N3 -135.5(8) . . . . ? C3 P1 Ru1 N3 107.8(2) . . . . ? C13 P1 Ru1 N3 -133.2(3) . . . . ? C19B P1 Ru1 N3 -15.6(6) . . . . ? C19 P1 Ru1 N1 153.8(4) . . . . ? C13B P1 Ru1 N1 23.1(8) . . . . ? C3 P1 Ru1 N1 -93.6(2) . . . . ? C13 P1 Ru1 N1 25.4(3) . . . . ? C19B P1 Ru1 N1 143.0(6) . . . . ? C19 P1 Ru1 S2 -103.7(3) . . . . ? C13B P1 Ru1 S2 125.6(8) . . . . ? C3 P1 Ru1 S2 8.8(2) . . . . ? C13 P1 Ru1 S2 127.9(3) . . . . ? C19B P1 Ru1 S2 -114.5(6) . . . . ? C19 P1 Ru1 P2 -172(20) . . . . ? C13B P1 Ru1 P2 57(3) . . . . ? C3 P1 Ru1 P2 -60(2) . . . . ? C13 P1 Ru1 P2 60(2) . . . . ? C19B P1 Ru1 P2 177(100) . . . . ? C19 P1 C19B C20B 151(4) . . . . ? C13B P1 C19B C20B 43.3(18) . . . . ? C3 P1 C19B C20B 148.5(13) . . . . ? C13 P1 C19B C20B 36.3(16) . . . . ? Ru1 P1 C19B C20B -82.4(14) . . . . ? C19 P1 C19B C24B -32(3) . . . . ? C13B P1 C19B C24B -139.9(15) . . . . ? C3 P1 C19B C24B -34.8(14) . . . . ? C13 P1 C19B C24B -146.9(13) . . . . ? Ru1 P1 C19B C24B 94.3(14) . . . . ? C24B C19B C20B C21B -3(2) . . . . ? P1 C19B C20B C21B 174.2(11) . . . . ? C19B C20B C21B C22B 1(3) . . . . ? C20B C21B C22B C23B 2(4) . . . . ? C21B C22B C23B C24B -4(5) . . . . ? C22B C23B C24B C19B 2(4) . . . . ? C20B C19B C24B C23B 2(2) . . . . ? P1 C19B C24B C23B -175.5(17) . . . . ? C19 P1 C13B C14B 156.1(12) . . . . ? C3 P1 C13B C14B 56.8(14) . . . . ? C13 P1 C13B C14B -89(8) . . . . ? C19B P1 C13B C14B 168.3(14) . . . . ? Ru1 P1 C13B C14B -70.0(15) . . . . ? C19 P1 C13B C18B -37.8(19) . . . . ? C3 P1 C13B C18B -137.0(17) . . . . ? C13 P1 C13B C18B 78(8) . . . . ? C19B P1 C13B C18B -26(2) . . . . ? Ru1 P1 C13B C18B 96.1(18) . . . . ? C18B C13B C14B C15B 0.0 . . . . ? P1 C13B C14B C15B 167.9(14) . . . . ? C13B C14B C15B C16B 0.0 . . . . ? C14B C15B C16B C17B 0.0 . . . . ? C15B C16B C17B C18B 0.0 . . . . ? C16B C17B C18B C13B 0.0 . . . . ? C14B C13B C18B C17B 0.0 . . . . ? P1 C13B C18B C17B -164.8(18) . . . . ? _diffrn_measured_fraction_theta_max 0.991 _diffrn_reflns_theta_full 28.05 _diffrn_measured_fraction_theta_full 0.991 _refine_diff_density_max 1.004 _refine_diff_density_min -1.045 _refine_diff_density_rms 0.107 data_complex_2 _database_code_depnum_ccdc_archive 'CCDC 812124' #TrackingRef '- Kuchison_Dalton_final.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C41 H36 Cl2 N2 O P2 Ru S3' _chemical_formula_weight 902.81 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 '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' _cell_length_a 11.4316(11) _cell_length_b 12.3814(11) _cell_length_c 14.7724(14) _cell_angle_alpha 79.927(4) _cell_angle_beta 71.311(4) _cell_angle_gamma 79.022(4) _cell_volume 1929.7(3) _cell_formula_units_Z 2 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 7721 _cell_measurement_theta_min 2.37 _cell_measurement_theta_max 23.88 _exptl_crystal_description plate _exptl_crystal_colour orange _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.25 _exptl_crystal_size_min 0.06 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.554 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 920 _exptl_absorpt_coefficient_mu 0.827 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.791 _exptl_absorpt_correction_T_max 0.952 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker X8 APEX II' _diffrn_measurement_method 'area detector' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 11495 _diffrn_reflns_av_R_equivalents 0.0340 _diffrn_reflns_av_sigmaI/netI 0.0329 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_theta_min 1.47 _diffrn_reflns_theta_max 23.97 _reflns_number_total 11495 _reflns_number_gt 10743 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution ? _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0415P)^2^+1.0836P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.63(2) _refine_ls_number_reflns 11495 _refine_ls_number_parameters 931 _refine_ls_number_restraints 8 _refine_ls_R_factor_all 0.0361 _refine_ls_R_factor_gt 0.0316 _refine_ls_wR_factor_ref 0.0757 _refine_ls_wR_factor_gt 0.0735 _refine_ls_goodness_of_fit_ref 1.066 _refine_ls_restrained_S_all 1.067 _refine_ls_shift/su_max 0.004 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group C1 C 0.0803(5) 0.9787(4) 0.5300(4) 0.0316(12) Uani 1 1 d . . . H1 H 0.0654 0.9858 0.4694 0.038 Uiso 1 1 calc R . . C2 C 0.1858(4) 0.9206(4) 0.5487(3) 0.0267(11) Uani 1 1 d . . . H2 H 0.2518 0.8822 0.5029 0.032 Uiso 1 1 calc R . . C3 C 0.1861(4) 0.9239(4) 0.6455(3) 0.0206(10) Uani 1 1 d . . . C4 C 0.0785(4) 0.9823(4) 0.6964(3) 0.0249(11) Uani 1 1 d . . . C5 C 0.0372(4) 1.0096(4) 0.7942(3) 0.0234(11) Uani 1 1 d . . . C6 C -0.0464(4) 1.0951(4) 0.8343(3) 0.0290(12) Uani 1 1 d . . . H6 H -0.0936 1.1478 0.7998 0.035 Uiso 1 1 calc R . . C7 C -0.0567(4) 1.0984(5) 0.9309(4) 0.0302(12) Uani 1 1 d . . . H7 H -0.1106 1.1541 0.9674 0.036 Uiso 1 1 calc R . . C8 C 0.0181(4) 1.0138(4) 0.9681(3) 0.0228(11) Uani 1 1 d . . . C9 C 0.0378(4) 0.9943(4) 1.0615(3) 0.0236(11) Uani 1 1 d . . . C10 C 0.1394(4) 0.9420(4) 1.0914(3) 0.0237(11) Uani 1 1 d . . . C11 C 0.1164(4) 0.9479(4) 1.1914(3) 0.0279(11) Uani 1 1 d . . . H11 H 0.1744 0.9140 1.2255 0.033 Uiso 1 1 calc R . . C12 C 0.0063(5) 1.0051(4) 1.2329(3) 0.0316(12) Uani 1 1 d . . . H12 H -0.0209 1.0189 1.2982 0.038 Uiso 1 1 calc R . . C13 C 0.4516(4) 0.9114(4) 0.5951(3) 0.0230(11) Uani 1 1 d . . . C14 C 0.5135(4) 0.9890(4) 0.6103(4) 0.0309(12) Uani 1 1 d . . . H14 H 0.4873 1.0167 0.6708 0.037 Uiso 1 1 calc R . . C15 C 0.6143(5) 1.0268(5) 0.5370(4) 0.0418(14) Uani 1 1 d . . . H15 H 0.6560 1.0804 0.5481 0.050 Uiso 1 1 calc R . . C16 C 0.6534(5) 0.9885(4) 0.4509(4) 0.0370(13) Uani 1 1 d . . . H16 H 0.7220 1.0154 0.4018 0.044 Uiso 1 1 calc R . . C17 C 0.5949(5) 0.9111(5) 0.4334(3) 0.0417(14) Uani 1 1 d . . . H17 H 0.6221 0.8845 0.3724 0.050 Uiso 1 1 calc R . . C18 C 0.4944(5) 0.8715(5) 0.5068(3) 0.0368(13) Uani 1 1 d . . . H18 H 0.4549 0.8164 0.4955 0.044 Uiso 1 1 calc R . . C19 C 0.3362(4) 0.7165(4) 0.6689(3) 0.0228(11) Uani 1 1 d . . . C20 C 0.2388(4) 0.6707(4) 0.6621(3) 0.0270(11) Uani 1 1 d . . . H20 H 0.1614 0.7161 0.6634 0.032 Uiso 1 1 calc R . . N4 N 0.8460(4) 0.6494(5) 0.8537(3) 0.0451(13) Uiso 1 1 d D . . C21 C 0.2534(5) 0.5583(4) 0.6534(4) 0.0344(12) Uani 1 1 d . . . H21 H 0.1860 0.5274 0.6486 0.041 Uiso 1 1 calc R . . C22 C 0.3642(5) 0.4922(4) 0.6517(3) 0.0329(12) Uani 1 1 d . . . H22 H 0.3741 0.4159 0.6448 0.039 Uiso 1 1 calc R . . C23 C 0.4619(5) 0.5366(4) 0.6601(3) 0.0327(12) Uani 1 1 d . . . H23 H 0.5387 0.4905 0.6595 0.039 Uiso 1 1 calc R . . C24 C 0.4478(4) 0.6480(4) 0.6693(3) 0.0247(11) Uani 1 1 d . . . H24 H 0.5148 0.6779 0.6759 0.030 Uiso 1 1 calc R . . C25 C 0.4086(4) 0.9353(4) 1.0405(3) 0.0229(11) Uani 1 1 d . . . C26 C 0.4236(4) 0.9136(4) 1.1322(4) 0.0292(11) Uani 1 1 d . . . H26 H 0.3695 0.8706 1.1819 0.035 Uiso 1 1 calc R . . C27 C 0.5171(5) 0.9547(4) 1.1516(4) 0.0348(12) Uani 1 1 d . . . H27 H 0.5251 0.9420 1.2148 0.042 Uiso 1 1 calc R . . C28 C 0.5982(5) 1.0138(5) 1.0784(4) 0.0402(14) Uani 1 1 d . . . H28 H 0.6629 1.0411 1.0912 0.048 Uiso 1 1 calc R . . C29 C 0.5861(5) 1.0335(5) 0.9874(4) 0.0386(14) Uani 1 1 d . . . H29 H 0.6429 1.0734 0.9372 0.046 Uiso 1 1 calc R . . C30 C 0.4904(5) 0.9950(4) 0.9685(4) 0.0300(12) Uani 1 1 d . . . H30 H 0.4815 1.0100 0.9056 0.036 Uiso 1 1 calc R . . C31 C 0.3046(4) 0.7372(4) 1.0755(3) 0.0217(11) Uani 1 1 d . . . C32 C 0.2015(4) 0.6817(4) 1.1198(3) 0.0283(11) Uani 1 1 d . . . H32 H 0.1197 0.7203 1.1261 0.034 Uiso 1 1 calc R . . C33 C 0.2185(5) 0.5700(4) 1.1546(3) 0.0341(12) Uani 1 1 d . . . H33 H 0.1481 0.5323 1.1840 0.041 Uiso 1 1 calc R . . C34 C 0.3353(5) 0.5141(4) 1.1469(4) 0.0376(13) Uani 1 1 d . . . H34 H 0.3462 0.4380 1.1718 0.045 Uiso 1 1 calc R . . C35 C 0.4378(5) 0.5682(5) 1.1027(4) 0.0400(14) Uani 1 1 d . . . H35 H 0.5194 0.5289 1.0962 0.048 Uiso 1 1 calc R . . C36 C 0.4217(4) 0.6791(4) 1.0681(3) 0.0306(12) Uani 1 1 d . . . H36 H 0.4927 0.7160 1.0386 0.037 Uiso 1 1 calc R . . C37 C 0.2842(5) 0.6194(6) 0.8949(3) 0.0323(14) Uani 1 1 d . . . C38 C 0.2878(6) 0.5019(5) 0.9100(4) 0.0495(17) Uani 1 1 d . . . H38A H 0.3642 0.4676 0.8658 0.074 Uiso 1 1 calc R . . H38B H 0.2150 0.4831 0.8981 0.074 Uiso 1 1 calc R . . H38C H 0.2868 0.4742 0.9766 0.074 Uiso 1 1 calc R . . C39 C 1.1298(6) 0.2667(5) -0.0149(4) 0.0436(15) Uani 1 1 d . . . H39 H 1.1481 0.2581 -0.0809 0.052 Uiso 1 1 calc R . . C40 C 1.0224(5) 0.3215(4) 0.0372(3) 0.0338(12) Uani 1 1 d . . . H40 H 0.9568 0.3568 0.0111 0.041 Uiso 1 1 calc R . . C41 C 1.0166(4) 0.3217(4) 0.1356(3) 0.0259(11) Uani 1 1 d . . . C42 C 1.1235(5) 0.2670(4) 0.1544(3) 0.0296(13) Uani 1 1 d . . . C43 C 1.1594(4) 0.2432(4) 0.2412(3) 0.0260(12) Uani 1 1 d . . . C44 C 1.2372(5) 0.1579(4) 0.2701(4) 0.0338(13) Uani 1 1 d . . . H44 H 1.2841 0.1026 0.2302 0.041 Uiso 1 1 calc R . . C45 C 1.2439(5) 0.1569(4) 0.3639(4) 0.0351(13) Uani 1 1 d . . . H45 H 1.2940 0.1003 0.3929 0.042 Uiso 1 1 calc R . . C46 C 1.1726(4) 0.2437(4) 0.4092(4) 0.0279(12) Uani 1 1 d . . . C47 C 1.1491(4) 0.2671(4) 0.5047(4) 0.0286(12) Uani 1 1 d . . . C48 C 1.0485(4) 0.3258(4) 0.5662(4) 0.0260(11) Uani 1 1 d . . . C49 C 1.0651(5) 0.3251(4) 0.6579(4) 0.0336(12) Uani 1 1 d . . . H49 H 1.0053 0.3614 0.7086 0.040 Uiso 1 1 calc R . . C50 C 1.1756(5) 0.2669(5) 0.6646(4) 0.0426(14) Uani 1 1 d . . . H50 H 1.2019 0.2578 0.7206 0.051 Uiso 1 1 calc R . . C51 C 0.8488(5) 0.5223(4) 0.1660(3) 0.0259(11) Uani 1 1 d . . . C52 C 0.9397(5) 0.5749(4) 0.0970(3) 0.0332(12) Uani 1 1 d . . . H52 H 1.0212 0.5355 0.0742 0.040 Uiso 1 1 calc R . . C53 C 0.9141(6) 0.6845(5) 0.0601(4) 0.0433(14) Uani 1 1 d . . . H53 H 0.9778 0.7196 0.0122 0.052 Uiso 1 1 calc R . . C54 C 0.7972(6) 0.7427(5) 0.0923(4) 0.0455(15) Uani 1 1 d . . . H54 H 0.7803 0.8182 0.0674 0.055 Uiso 1 1 calc R . . C55 C 0.7052(6) 0.6922(5) 0.1600(4) 0.0478(15) Uani 1 1 d . . . H55 H 0.6237 0.7320 0.1815 0.057 Uiso 1 1 calc R . . C56 C 0.7305(5) 0.5825(4) 0.1976(4) 0.0387(13) Uani 1 1 d . . . H56 H 0.6662 0.5481 0.2454 0.046 Uiso 1 1 calc R . . C57 C 0.7490(4) 0.3216(4) 0.2129(3) 0.0225(11) Uani 1 1 d . . . C58 C 0.7170(5) 0.3434(4) 0.1282(4) 0.0348(13) Uani 1 1 d . . . H58 H 0.7626 0.3893 0.0752 0.042 Uiso 1 1 calc R . . C59 C 0.6194(5) 0.2990(5) 0.1197(4) 0.0384(13) Uani 1 1 d . . . H59 H 0.6006 0.3117 0.0603 0.046 Uiso 1 1 calc R . . C60 C 0.5498(5) 0.2369(5) 0.1970(4) 0.0388(13) Uani 1 1 d . . . H60 H 0.4806 0.2090 0.1918 0.047 Uiso 1 1 calc R . . C61 C 0.5797(5) 0.2147(5) 0.2817(4) 0.0359(13) Uani 1 1 d . . . H61 H 0.5319 0.1705 0.3348 0.043 Uiso 1 1 calc R . . C62 C 0.6804(4) 0.2569(4) 0.2903(3) 0.0260(11) Uani 1 1 d . . . H62 H 0.7013 0.2412 0.3490 0.031 Uiso 1 1 calc R . . C63 C 0.7810(4) 0.3452(4) 0.6447(3) 0.0261(11) Uani 1 1 d . . . C64 C 0.7122(5) 0.2680(4) 0.6392(3) 0.0308(12) Uani 1 1 d . . . H64 H 0.7292 0.2385 0.5803 0.037 Uiso 1 1 calc R . . C65 C 0.6187(5) 0.2332(4) 0.7187(4) 0.0400(14) Uani 1 1 d . . . H65 H 0.5718 0.1800 0.7139 0.048 Uiso 1 1 calc R . . C66 C 0.5925(5) 0.2742(5) 0.8043(4) 0.0428(14) Uani 1 1 d . . . H66 H 0.5278 0.2498 0.8586 0.051 Uiso 1 1 calc R . . C67 C 0.6605(6) 0.3508(5) 0.8105(4) 0.0481(15) Uani 1 1 d . . . H67 H 0.6429 0.3798 0.8697 0.058 Uiso 1 1 calc R . . C68 C 0.7548(5) 0.3864(5) 0.7313(3) 0.0360(13) Uani 1 1 d . . . H68 H 0.8017 0.4394 0.7365 0.043 Uiso 1 1 calc R . . C69 C 0.8985(4) 0.5375(4) 0.5542(3) 0.0229(11) Uani 1 1 d . . . C70 C 0.7868(4) 0.6052(4) 0.5745(3) 0.0316(12) Uani 1 1 d . . . H70 H 0.7125 0.5752 0.5843 0.038 Uiso 1 1 calc R . . C71 C 0.7789(5) 0.7173(5) 0.5813(4) 0.0373(14) Uani 1 1 d . . . H71 H 0.7003 0.7633 0.5966 0.045 Uiso 1 1 calc R . . C72 C 0.8892(5) 0.7608(5) 0.5650(4) 0.0355(13) Uani 1 1 d . . . H72 H 0.8860 0.8365 0.5708 0.043 Uiso 1 1 calc R . . C73 C 1.0004(5) 0.6948(5) 0.5409(4) 0.0394(13) Uani 1 1 d . . . H73 H 1.0751 0.7258 0.5269 0.047 Uiso 1 1 calc R . . C74 C 1.0079(5) 0.5820(4) 0.5362(3) 0.0308(12) Uani 1 1 d . . . H74 H 1.0866 0.5362 0.5210 0.037 Uiso 1 1 calc R . . C75 C 0.9090(5) 0.6350(5) 0.3329(3) 0.0260(12) Uani 1 1 d . . . C76 C 0.9138(6) 0.7544(5) 0.3135(4) 0.0424(15) Uani 1 1 d . . . H76A H 0.8636 0.7896 0.3709 0.064 Uiso 1 1 calc R . . H76B H 0.8806 0.7860 0.2596 0.064 Uiso 1 1 calc R . . H76C H 1.0005 0.7675 0.2971 0.064 Uiso 1 1 calc R . . C77 C 0.2615(7) 0.6704(7) 0.3454(4) 0.071(2) Uani 1 1 d . . . H77 H 0.2058 0.6361 0.3276 0.085 Uiso 1 1 calc R . . C78 C 0.3695(6) 0.4847(5) 0.3839(5) 0.0551(17) Uani 1 1 d . . . H78A H 0.3046 0.4607 0.3651 0.083 Uiso 1 1 calc R . . H78B H 0.3634 0.4548 0.4510 0.083 Uiso 1 1 calc R . . H78C H 0.4518 0.4575 0.3421 0.083 Uiso 1 1 calc R . . C79 C 0.4381(6) 0.6537(5) 0.3999(5) 0.0576(16) Uani 1 1 d . . . H79A H 0.4350 0.7318 0.3722 0.086 Uiso 1 1 calc R . . H79B H 0.5227 0.6146 0.3749 0.086 Uiso 1 1 calc R . . H79C H 0.4158 0.6488 0.4702 0.086 Uiso 1 1 calc R . . O1 O 0.2438(5) 0.7726(5) 0.3396(3) 0.099(2) Uani 1 1 d . . . P1 P 0.31847(11) 0.86157(11) 0.68956(8) 0.0192(3) Uani 1 1 d . . . P2 P 0.28703(11) 0.87862(11) 1.01422(8) 0.0200(3) Uani 1 1 d . . . P3 P 0.87831(12) 0.38125(11) 0.22532(9) 0.0208(3) Uani 1 1 d . . . P4 P 0.90501(11) 0.39250(11) 0.53738(9) 0.0207(3) Uani 1 1 d . . . S1 S -0.02053(11) 1.03658(11) 0.62562(9) 0.0312(3) Uani 1 1 d . . . S2 S 0.09034(11) 0.92179(11) 0.88359(8) 0.0210(3) Uani 1 1 d . . . S3 S -0.08010(11) 1.05093(11) 1.15442(9) 0.0304(3) Uani 1 1 d . . . S4 S 1.26181(13) 0.21197(12) 0.56196(11) 0.0415(4) Uani 1 1 d . . . S5 S 1.10384(11) 0.33469(11) 0.32904(9) 0.0233(3) Uani 1 1 d . . . S6 S 1.22871(13) 0.21463(11) 0.05270(10) 0.0411(4) Uani 1 1 d . . . Cl1 Cl 0.30873(11) 1.07276(10) 0.82039(8) 0.0241(3) Uani 1 1 d . . . Cl2 Cl 0.51972(11) 0.81971(11) 0.81499(9) 0.0284(3) Uani 1 1 d . . . Cl3 Cl 0.67329(11) 0.43130(11) 0.44091(9) 0.0279(3) Uani 1 1 d . . . Cl4 Cl 0.88865(10) 0.18232(10) 0.42030(8) 0.0218(3) Uani 1 1 d . . . Ru1 Ru 0.29813(3) 0.87499(2) 0.85197(2) 0.01754(9) Uani 1 1 d . . . Ru2 Ru 0.89529(3) 0.38067(2) 0.38171(2) 0.01744(9) Uani 1 1 d . . . N1 N 0.2835(4) 0.7138(4) 0.8819(3) 0.0206(10) Uani 1 1 d . . . N2 N 0.9075(4) 0.5429(4) 0.3489(3) 0.0233(10) Uani 1 1 d . . . N3 N 0.3527(4) 0.6045(5) 0.3745(3) 0.0421(13) Uani 1 1 d . . . O2A O 0.7611(9) 0.4993(8) 0.9286(7) 0.061(4) Uiso 0.429(10) 1 d PD A 1 C81 C 0.8357(6) 0.7676(6) 0.8280(5) 0.0627(19) Uiso 1 1 d D A 1 H81A H 0.7983 0.7888 0.7752 0.094 Uiso 1 1 calc R A 1 H81B H 0.9189 0.7902 0.8074 0.094 Uiso 1 1 calc R A 1 H81C H 0.7829 0.8045 0.8838 0.094 Uiso 1 1 calc R A 1 C80 C 0.7495(15) 0.5932(13) 0.8973(14) 0.052(6) Uiso 0.429(10) 1 d PD A 1 H80 H 0.6675 0.6314 0.9032 0.062 Uiso 0.429(10) 1 calc PR A 1 C82 C 0.9751(18) 0.5991(15) 0.8376(14) 0.071(6) Uiso 0.429(10) 1 d PD A 1 H82A H 1.0297 0.6556 0.8066 0.107 Uiso 0.429(10) 1 calc PR A 1 H82B H 0.9938 0.5407 0.7960 0.107 Uiso 0.429(10) 1 calc PR A 1 H82C H 0.9891 0.5669 0.8995 0.107 Uiso 0.429(10) 1 calc PR A 1 O2B O 0.9575(9) 0.4786(8) 0.8566(7) 0.091(4) Uiso 0.571(10) 1 d PD A 2 C80B C 0.9457(13) 0.5744(12) 0.8290(10) 0.066(4) Uiso 0.571(10) 1 d PD A 2 H80B H 1.0171 0.6008 0.7831 0.079 Uiso 0.571(10) 1 calc PR A 2 C82B C 0.7320(13) 0.6122(13) 0.9133(11) 0.057(5) Uiso 0.571(10) 1 d PD A 2 H82D H 0.6659 0.6759 0.9250 0.085 Uiso 0.571(10) 1 calc PR A 2 H82E H 0.7430 0.5748 0.9749 0.085 Uiso 0.571(10) 1 calc PR A 2 H82F H 0.7090 0.5603 0.8811 0.085 Uiso 0.571(10) 1 calc PR A 2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C1 0.042(3) 0.023(3) 0.038(3) 0.002(2) -0.023(2) -0.010(2) C2 0.029(3) 0.025(3) 0.028(2) 0.0009(19) -0.013(2) -0.006(2) C3 0.016(2) 0.017(3) 0.030(2) -0.0007(18) -0.0066(19) -0.0082(19) C4 0.027(3) 0.025(3) 0.028(3) 0.002(2) -0.014(2) -0.011(2) C5 0.014(2) 0.018(3) 0.037(3) 0.001(2) -0.009(2) -0.0033(19) C6 0.020(3) 0.031(3) 0.038(3) 0.001(2) -0.014(2) -0.004(2) C7 0.017(2) 0.028(3) 0.041(3) -0.003(2) -0.006(2) 0.004(2) C8 0.018(2) 0.019(3) 0.029(2) -0.0013(19) -0.0032(19) -0.006(2) C9 0.021(3) 0.015(3) 0.029(3) -0.0040(19) 0.002(2) -0.004(2) C10 0.024(3) 0.023(3) 0.024(2) -0.001(2) -0.006(2) -0.008(2) C11 0.031(3) 0.027(3) 0.030(3) 0.000(2) -0.012(2) -0.011(2) C12 0.043(3) 0.025(3) 0.026(3) -0.005(2) -0.003(2) -0.015(2) C13 0.019(2) 0.024(3) 0.023(2) -0.0004(19) -0.0038(18) -0.003(2) C14 0.025(3) 0.024(3) 0.042(3) -0.008(2) -0.002(2) -0.011(2) C15 0.030(3) 0.039(3) 0.051(3) -0.010(3) 0.005(2) -0.020(2) C16 0.025(3) 0.037(3) 0.040(3) 0.008(2) -0.002(2) -0.008(2) C17 0.034(3) 0.064(4) 0.022(3) -0.006(2) -0.001(2) -0.007(3) C18 0.029(3) 0.047(3) 0.039(3) -0.004(2) -0.009(2) -0.020(2) C19 0.027(3) 0.021(3) 0.019(2) 0.0013(18) -0.0040(19) -0.009(2) C20 0.018(2) 0.026(3) 0.038(3) 0.001(2) -0.011(2) -0.006(2) C21 0.032(3) 0.027(3) 0.051(3) -0.007(2) -0.016(2) -0.013(2) C22 0.043(3) 0.021(3) 0.035(3) -0.006(2) -0.010(2) -0.007(2) C23 0.028(3) 0.031(3) 0.036(3) -0.004(2) -0.005(2) -0.002(2) C24 0.013(2) 0.027(3) 0.032(3) -0.005(2) -0.0047(19) -0.001(2) C25 0.017(2) 0.015(3) 0.038(3) -0.007(2) -0.010(2) 0.0005(19) C26 0.026(3) 0.020(3) 0.042(3) -0.007(2) -0.013(2) 0.004(2) C27 0.036(3) 0.031(3) 0.048(3) -0.016(2) -0.028(2) 0.007(2) C28 0.028(3) 0.029(3) 0.076(4) -0.021(3) -0.032(3) 0.007(2) C29 0.024(3) 0.029(3) 0.064(4) 0.000(3) -0.015(3) -0.010(2) C30 0.036(3) 0.022(3) 0.038(3) -0.004(2) -0.020(2) -0.006(2) C31 0.024(3) 0.018(3) 0.024(2) -0.0024(19) -0.0076(19) -0.002(2) C32 0.022(3) 0.026(3) 0.033(3) 0.000(2) -0.006(2) -0.004(2) C33 0.026(3) 0.025(3) 0.045(3) 0.002(2) -0.003(2) -0.007(2) C34 0.046(3) 0.017(3) 0.044(3) 0.009(2) -0.015(3) -0.002(3) C35 0.030(3) 0.027(3) 0.057(3) 0.000(3) -0.013(3) 0.007(2) C36 0.025(3) 0.028(3) 0.036(3) -0.003(2) -0.004(2) -0.005(2) C37 0.035(3) 0.035(4) 0.027(3) -0.008(2) -0.004(2) -0.010(3) C38 0.071(5) 0.023(4) 0.040(3) 0.000(3) 0.000(3) -0.005(3) C39 0.065(4) 0.036(3) 0.025(3) -0.007(2) 0.003(3) -0.021(3) C40 0.044(3) 0.033(3) 0.024(2) -0.008(2) -0.001(2) -0.014(3) C41 0.027(3) 0.014(3) 0.032(3) -0.0007(19) -0.002(2) -0.007(2) C42 0.034(3) 0.019(3) 0.028(3) -0.003(2) 0.006(2) -0.013(2) C43 0.013(2) 0.017(3) 0.040(3) -0.005(2) 0.005(2) -0.002(2) C44 0.024(3) 0.021(3) 0.046(3) -0.004(2) 0.002(2) -0.001(2) C45 0.017(3) 0.022(3) 0.056(4) 0.005(3) -0.008(2) 0.005(2) C46 0.011(2) 0.027(3) 0.045(3) 0.003(2) -0.008(2) -0.008(2) C47 0.021(3) 0.016(3) 0.055(3) 0.006(2) -0.024(2) -0.006(2) C48 0.020(3) 0.018(3) 0.042(3) 0.002(2) -0.015(2) -0.004(2) C49 0.038(3) 0.025(3) 0.044(3) 0.004(2) -0.023(2) -0.007(2) C50 0.056(4) 0.030(3) 0.055(4) 0.010(3) -0.037(3) -0.015(3) C51 0.034(3) 0.021(3) 0.025(2) -0.0013(19) -0.012(2) -0.006(2) C52 0.028(3) 0.029(3) 0.045(3) -0.004(2) -0.015(2) -0.004(2) C53 0.058(4) 0.028(3) 0.050(3) 0.010(2) -0.022(3) -0.021(3) C54 0.069(4) 0.026(3) 0.045(3) 0.001(2) -0.029(3) 0.003(3) C55 0.052(4) 0.029(3) 0.056(4) -0.002(3) -0.020(3) 0.011(3) C56 0.040(3) 0.028(3) 0.041(3) -0.002(2) -0.007(2) 0.001(2) C57 0.022(2) 0.017(3) 0.032(3) -0.006(2) -0.013(2) 0.002(2) C58 0.034(3) 0.031(3) 0.039(3) 0.000(2) -0.013(2) -0.005(2) C59 0.046(3) 0.038(4) 0.041(3) -0.008(2) -0.024(3) -0.006(3) C60 0.029(3) 0.034(3) 0.062(4) -0.013(3) -0.020(3) -0.005(2) C61 0.028(3) 0.031(3) 0.050(3) -0.003(2) -0.010(2) -0.013(2) C62 0.019(2) 0.027(3) 0.034(3) -0.005(2) -0.008(2) -0.006(2) C63 0.030(3) 0.018(3) 0.032(3) 0.002(2) -0.013(2) -0.003(2) C64 0.029(3) 0.028(3) 0.032(3) -0.006(2) -0.003(2) -0.006(2) C65 0.040(3) 0.025(3) 0.051(3) -0.003(2) -0.002(3) -0.017(2) C66 0.042(3) 0.041(4) 0.033(3) 0.005(2) 0.001(2) -0.006(3) C67 0.058(4) 0.057(4) 0.025(3) 0.003(2) -0.008(3) -0.016(3) C68 0.041(3) 0.044(3) 0.027(3) 0.001(2) -0.014(2) -0.014(3) C69 0.027(3) 0.022(3) 0.024(2) -0.0011(19) -0.012(2) -0.005(2) C70 0.023(3) 0.028(3) 0.043(3) -0.005(2) -0.004(2) -0.011(2) C71 0.038(3) 0.027(4) 0.041(3) -0.008(2) -0.003(2) -0.003(3) C72 0.050(4) 0.023(3) 0.041(3) -0.007(2) -0.017(3) -0.016(3) C73 0.036(3) 0.035(3) 0.058(3) -0.002(3) -0.025(3) -0.013(3) C74 0.027(3) 0.026(3) 0.044(3) -0.001(2) -0.016(2) -0.009(2) C75 0.027(3) 0.023(4) 0.026(3) -0.002(2) -0.005(2) -0.004(2) C76 0.062(4) 0.017(3) 0.045(3) -0.002(2) -0.008(3) -0.010(3) C77 0.061(4) 0.099(6) 0.046(4) 0.000(4) -0.023(3) 0.010(4) C78 0.065(4) 0.045(4) 0.068(4) -0.001(3) -0.038(3) -0.015(3) C79 0.059(4) 0.047(4) 0.064(4) -0.017(3) -0.010(3) -0.006(3) O1 0.111(4) 0.079(4) 0.064(3) 0.012(3) -0.014(3) 0.048(3) P1 0.0154(6) 0.0189(7) 0.0233(6) -0.0015(5) -0.0055(5) -0.0042(5) P2 0.0178(6) 0.0190(7) 0.0235(6) -0.0017(5) -0.0057(5) -0.0052(5) P3 0.0206(7) 0.0179(8) 0.0228(6) -0.0031(5) -0.0046(5) -0.0030(5) P4 0.0182(6) 0.0195(7) 0.0263(6) -0.0005(5) -0.0086(5) -0.0062(5) S1 0.0277(7) 0.0297(7) 0.0420(7) 0.0012(6) -0.0209(6) -0.0044(5) S2 0.0167(6) 0.0180(7) 0.0273(6) -0.0014(5) -0.0055(5) -0.0030(5) S3 0.0239(6) 0.0267(7) 0.0347(6) -0.0083(5) 0.0000(5) -0.0008(5) S4 0.0321(8) 0.0314(8) 0.0683(9) 0.0083(7) -0.0322(7) -0.0049(6) S5 0.0165(6) 0.0171(7) 0.0341(6) 0.0002(5) -0.0052(5) -0.0041(5) S6 0.0379(8) 0.0256(8) 0.0428(8) -0.0103(6) 0.0148(6) -0.0051(6) Cl1 0.0229(6) 0.0177(7) 0.0324(6) -0.0001(5) -0.0104(5) -0.0034(5) Cl2 0.0164(6) 0.0324(8) 0.0354(6) -0.0055(5) -0.0079(5) 0.0005(5) Cl3 0.0161(6) 0.0329(8) 0.0337(6) -0.0088(5) -0.0055(5) 0.0002(5) Cl4 0.0194(6) 0.0170(7) 0.0281(6) -0.0025(5) -0.0045(5) -0.0053(5) Ru1 0.01322(17) 0.0161(2) 0.02290(17) -0.00134(14) -0.00518(13) -0.00254(14) Ru2 0.01357(18) 0.0150(2) 0.02358(18) -0.00196(14) -0.00497(14) -0.00295(14) N1 0.021(2) 0.017(3) 0.022(2) -0.0041(18) -0.0031(17) -0.0014(18) N2 0.018(2) 0.025(3) 0.027(2) -0.0026(19) -0.0069(17) -0.0022(19) N3 0.038(3) 0.056(3) 0.033(2) -0.003(2) -0.016(2) -0.001(2) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag C1 C2 1.365(7) . ? C1 S1 1.683(5) . ? C1 H1 0.9500 . ? C2 C3 1.438(6) . ? C2 H2 0.9500 . ? C3 C4 1.364(7) . ? C3 P1 1.823(5) . ? C4 C5 1.448(7) . ? C4 S1 1.747(5) . ? C5 C6 1.362(7) . ? C5 S2 1.748(5) . ? C6 C7 1.400(7) . ? C6 H6 0.9500 . ? C7 C8 1.375(7) . ? C7 H7 0.9500 . ? C8 C9 1.439(7) . ? C8 S2 1.737(5) . ? C9 C10 1.380(7) . ? C9 S3 1.728(5) . ? C10 C11 1.428(6) . ? C10 P2 1.827(5) . ? C11 C12 1.334(7) . ? C11 H11 0.9500 . ? C12 S3 1.712(5) . ? C12 H12 0.9500 . ? C13 C14 1.382(7) . ? C13 C18 1.382(7) . ? C13 P1 1.827(4) . ? C14 C15 1.396(7) . ? C14 H14 0.9500 . ? C15 C16 1.345(8) . ? C15 H15 0.9500 . ? C16 C17 1.368(8) . ? C16 H16 0.9500 . ? C17 C18 1.402(7) . ? C17 H17 0.9500 . ? C18 H18 0.9500 . ? C19 C20 1.379(6) . ? C19 C24 1.392(7) . ? C19 P1 1.837(5) . ? C20 C21 1.394(7) . ? C20 H20 0.9500 . ? N4 C80B 1.321(13) . ? N4 C80 1.340(14) . ? N4 C82B 1.427(14) . ? N4 C81 1.439(9) . ? N4 C82 1.449(18) . ? C21 C22 1.366(7) . ? C21 H21 0.9500 . ? C22 C23 1.381(7) . ? C22 H22 0.9500 . ? C23 C24 1.383(7) . ? C23 H23 0.9500 . ? C24 H24 0.9500 . ? C25 C30 1.380(7) . ? C25 C26 1.392(7) . ? C25 P2 1.841(5) . ? C26 C27 1.392(7) . ? C26 H26 0.9500 . ? C27 C28 1.380(8) . ? C27 H27 0.9500 . ? C28 C29 1.370(8) . ? C28 H28 0.9500 . ? C29 C30 1.393(7) . ? C29 H29 0.9500 . ? C30 H30 0.9500 . ? C31 C36 1.375(7) . ? C31 C32 1.394(6) . ? C31 P2 1.832(5) . ? C32 C33 1.388(7) . ? C32 H32 0.9500 . ? C33 C34 1.361(7) . ? C33 H33 0.9500 . ? C34 C35 1.379(7) . ? C34 H34 0.9500 . ? C35 C36 1.379(7) . ? C35 H35 0.9500 . ? C36 H36 0.9500 . ? C37 N1 1.151(7) . ? C37 C38 1.427(9) . ? C38 H38A 0.9800 . ? C38 H38B 0.9800 . ? C38 H38C 0.9800 . ? C39 C40 1.350(8) . ? C39 S6 1.706(6) . ? C39 H39 0.9500 . ? C40 C41 1.434(7) . ? C40 H40 0.9500 . ? C41 C42 1.366(7) . ? C41 P3 1.832(5) . ? C42 C43 1.436(7) . ? C42 S6 1.735(5) . ? C43 C44 1.348(7) . ? C43 S5 1.755(5) . ? C44 C45 1.410(8) . ? C44 H44 0.9500 . ? C45 C46 1.355(8) . ? C45 H45 0.9500 . ? C46 C47 1.421(7) . ? C46 S5 1.755(5) . ? C47 C48 1.384(7) . ? C47 S4 1.732(5) . ? C48 C49 1.425(7) . ? C48 P4 1.834(5) . ? C49 C50 1.354(8) . ? C49 H49 0.9500 . ? C50 S4 1.697(6) . ? C50 H50 0.9500 . ? C51 C52 1.375(7) . ? C51 C56 1.391(7) . ? C51 P3 1.833(5) . ? C52 C53 1.384(7) . ? C52 H52 0.9500 . ? C53 C54 1.370(8) . ? C53 H53 0.9500 . ? C54 C55 1.362(8) . ? C54 H54 0.9500 . ? C55 C56 1.388(8) . ? C55 H55 0.9500 . ? C56 H56 0.9500 . ? C57 C62 1.382(7) . ? C57 C58 1.383(7) . ? C57 P3 1.844(5) . ? C58 C59 1.382(7) . ? C58 H58 0.9500 . ? C59 C60 1.368(8) . ? C59 H59 0.9500 . ? C60 C61 1.369(8) . ? C60 H60 0.9500 . ? C61 C62 1.401(7) . ? C61 H61 0.9500 . ? C62 H62 0.9500 . ? C63 C64 1.376(7) . ? C63 C68 1.383(7) . ? C63 P4 1.848(5) . ? C64 C65 1.378(7) . ? C64 H64 0.9500 . ? C65 C66 1.367(8) . ? C65 H65 0.9500 . ? C66 C67 1.367(8) . ? C66 H66 0.9500 . ? C67 C68 1.385(7) . ? C67 H67 0.9500 . ? C68 H68 0.9500 . ? C69 C70 1.364(7) . ? C69 C74 1.392(6) . ? C69 P4 1.839(5) . ? C70 C71 1.392(7) . ? C70 H70 0.9500 . ? C71 C72 1.399(7) . ? C71 H71 0.9500 . ? C72 C73 1.351(8) . ? C72 H72 0.9500 . ? C73 C74 1.395(7) . ? C73 H73 0.9500 . ? C74 H74 0.9500 . ? C75 N2 1.126(7) . ? C75 C76 1.464(8) . ? C76 H76A 0.9800 . ? C76 H76B 0.9800 . ? C76 H76C 0.9800 . ? C77 O1 1.235(9) . ? C77 N3 1.333(8) . ? C77 H77 0.9500 . ? C78 N3 1.447(8) . ? C78 H78A 0.9800 . ? C78 H78B 0.9800 . ? C78 H78C 0.9800 . ? C79 N3 1.417(7) . ? C79 H79A 0.9800 . ? C79 H79B 0.9800 . ? C79 H79C 0.9800 . ? P1 Ru1 2.3675(13) . ? P2 Ru1 2.3672(13) . ? P3 Ru2 2.3782(13) . ? P4 Ru2 2.3686(13) . ? S2 Ru1 2.2486(12) . ? S5 Ru2 2.2500(12) . ? Cl1 Ru1 2.4302(13) . ? Cl2 Ru1 2.4015(12) . ? Cl3 Ru2 2.4003(12) . ? Cl4 Ru2 2.4322(13) . ? Ru1 N1 1.994(5) . ? Ru2 N2 2.003(5) . ? O2A C80 1.173(15) . ? C81 H81A 0.9800 . ? C81 H81B 0.9800 . ? C81 H81C 0.9800 . ? C80 H80 0.9500 . ? C82 H82A 0.9800 . ? C82 H82B 0.9800 . ? C82 H82C 0.9800 . ? O2B C80B 1.182(14) . ? C80B H80B 0.9500 . ? C82B H82D 0.9800 . ? C82B H82E 0.9800 . ? C82B H82F 0.9800 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C2 C1 S1 112.8(4) . . ? C2 C1 H1 123.6 . . ? S1 C1 H1 123.6 . . ? C1 C2 C3 112.6(4) . . ? C1 C2 H2 123.7 . . ? C3 C2 H2 123.7 . . ? C4 C3 C2 111.4(4) . . ? C4 C3 P1 125.7(4) . . ? C2 C3 P1 122.8(3) . . ? C3 C4 C5 131.7(4) . . ? C3 C4 S1 111.5(3) . . ? C5 C4 S1 116.8(4) . . ? C6 C5 C4 130.4(4) . . ? C6 C5 S2 109.3(4) . . ? C4 C5 S2 120.2(4) . . ? C5 C6 C7 114.1(5) . . ? C5 C6 H6 123.0 . . ? C7 C6 H6 123.0 . . ? C8 C7 C6 114.1(5) . . ? C8 C7 H7 123.0 . . ? C6 C7 H7 123.0 . . ? C7 C8 C9 129.7(5) . . ? C7 C8 S2 109.2(4) . . ? C9 C8 S2 121.2(4) . . ? C10 C9 C8 131.5(4) . . ? C10 C9 S3 111.5(4) . . ? C8 C9 S3 116.9(4) . . ? C9 C10 C11 110.8(4) . . ? C9 C10 P2 125.5(3) . . ? C11 C10 P2 123.6(4) . . ? C12 C11 C10 114.1(4) . . ? C12 C11 H11 122.9 . . ? C10 C11 H11 122.9 . . ? C11 C12 S3 112.0(4) . . ? C11 C12 H12 124.0 . . ? S3 C12 H12 124.0 . . ? C14 C13 C18 118.0(4) . . ? C14 C13 P1 121.0(4) . . ? C18 C13 P1 121.0(4) . . ? C13 C14 C15 120.2(5) . . ? C13 C14 H14 119.9 . . ? C15 C14 H14 119.9 . . ? C16 C15 C14 120.9(5) . . ? C16 C15 H15 119.5 . . ? C14 C15 H15 119.5 . . ? C15 C16 C17 120.5(5) . . ? C15 C16 H16 119.8 . . ? C17 C16 H16 119.8 . . ? C16 C17 C18 119.1(5) . . ? C16 C17 H17 120.4 . . ? C18 C17 H17 120.4 . . ? C13 C18 C17 121.2(5) . . ? C13 C18 H18 119.4 . . ? C17 C18 H18 119.4 . . ? C20 C19 C24 118.9(5) . . ? C20 C19 P1 122.1(4) . . ? C24 C19 P1 118.8(4) . . ? C19 C20 C21 120.3(4) . . ? C19 C20 H20 119.8 . . ? C21 C20 H20 119.8 . . ? C80B N4 C80 106.4(13) . . ? C80B N4 C82B 118.1(9) . . ? C80 N4 C82B 14.1(11) . . ? C80B N4 C81 128.1(7) . . ? C80 N4 C81 124.9(8) . . ? C82B N4 C81 113.7(8) . . ? C80B N4 C82 22.3(10) . . ? C80 N4 C82 123.3(11) . . ? C82B N4 C82 131.9(12) . . ? C81 N4 C82 111.4(9) . . ? C22 C21 C20 120.3(5) . . ? C22 C21 H21 119.8 . . ? C20 C21 H21 119.8 . . ? C21 C22 C23 120.0(5) . . ? C21 C22 H22 120.0 . . ? C23 C22 H22 120.0 . . ? C22 C23 C24 120.0(5) . . ? C22 C23 H23 120.0 . . ? C24 C23 H23 120.0 . . ? C23 C24 C19 120.5(4) . . ? C23 C24 H24 119.8 . . ? C19 C24 H24 119.8 . . ? C30 C25 C26 119.0(4) . . ? C30 C25 P2 120.5(4) . . ? C26 C25 P2 120.5(4) . . ? C25 C26 C27 120.5(5) . . ? C25 C26 H26 119.8 . . ? C27 C26 H26 119.8 . . ? C28 C27 C26 119.6(5) . . ? C28 C27 H27 120.2 . . ? C26 C27 H27 120.2 . . ? C29 C28 C27 120.4(5) . . ? C29 C28 H28 119.8 . . ? C27 C28 H28 119.8 . . ? C28 C29 C30 120.1(5) . . ? C28 C29 H29 119.9 . . ? C30 C29 H29 119.9 . . ? C25 C30 C29 120.4(5) . . ? C25 C30 H30 119.8 . . ? C29 C30 H30 119.8 . . ? C36 C31 C32 118.6(5) . . ? C36 C31 P2 119.9(4) . . ? C32 C31 P2 121.0(4) . . ? C33 C32 C31 120.0(4) . . ? C33 C32 H32 120.0 . . ? C31 C32 H32 120.0 . . ? C34 C33 C32 120.5(5) . . ? C34 C33 H33 119.8 . . ? C32 C33 H33 119.8 . . ? C33 C34 C35 119.9(5) . . ? C33 C34 H34 120.1 . . ? C35 C34 H34 120.1 . . ? C36 C35 C34 120.0(5) . . ? C36 C35 H35 120.0 . . ? C34 C35 H35 120.0 . . ? C31 C36 C35 121.0(5) . . ? C31 C36 H36 119.5 . . ? C35 C36 H36 119.5 . . ? N1 C37 C38 178.8(6) . . ? C37 C38 H38A 109.5 . . ? C37 C38 H38B 109.5 . . ? H38A C38 H38B 109.5 . . ? C37 C38 H38C 109.5 . . ? H38A C38 H38C 109.5 . . ? H38B C38 H38C 109.5 . . ? C40 C39 S6 111.5(4) . . ? C40 C39 H39 124.2 . . ? S6 C39 H39 124.2 . . ? C39 C40 C41 113.6(5) . . ? C39 C40 H40 123.2 . . ? C41 C40 H40 123.2 . . ? C42 C41 C40 111.6(4) . . ? C42 C41 P3 124.8(4) . . ? C40 C41 P3 123.4(4) . . ? C41 C42 C43 131.9(4) . . ? C41 C42 S6 111.0(4) . . ? C43 C42 S6 117.0(4) . . ? C44 C43 C42 130.4(5) . . ? C44 C43 S5 108.8(4) . . ? C42 C43 S5 120.8(4) . . ? C43 C44 C45 114.9(5) . . ? C43 C44 H44 122.5 . . ? C45 C44 H44 122.5 . . ? C46 C45 C44 114.2(5) . . ? C46 C45 H45 122.9 . . ? C44 C45 H45 122.9 . . ? C45 C46 C47 130.4(5) . . ? C45 C46 S5 109.0(4) . . ? C47 C46 S5 120.6(4) . . ? C48 C47 C46 132.4(4) . . ? C48 C47 S4 110.0(4) . . ? C46 C47 S4 117.6(4) . . ? C47 C48 C49 112.7(4) . . ? C47 C48 P4 124.8(4) . . ? C49 C48 P4 122.5(4) . . ? C50 C49 C48 112.4(5) . . ? C50 C49 H49 123.8 . . ? C48 C49 H49 123.8 . . ? C49 C50 S4 112.6(4) . . ? C49 C50 H50 123.7 . . ? S4 C50 H50 123.7 . . ? C52 C51 C56 118.0(5) . . ? C52 C51 P3 123.5(4) . . ? C56 C51 P3 118.3(4) . . ? C51 C52 C53 120.9(5) . . ? C51 C52 H52 119.5 . . ? C53 C52 H52 119.5 . . ? C54 C53 C52 120.3(5) . . ? C54 C53 H53 119.8 . . ? C52 C53 H53 119.8 . . ? C55 C54 C53 119.9(5) . . ? C55 C54 H54 120.1 . . ? C53 C54 H54 120.1 . . ? C54 C55 C56 120.0(5) . . ? C54 C55 H55 120.0 . . ? C56 C55 H55 120.0 . . ? C55 C56 C51 120.9(5) . . ? C55 C56 H56 119.6 . . ? C51 C56 H56 119.6 . . ? C62 C57 C58 119.3(4) . . ? C62 C57 P3 119.6(4) . . ? C58 C57 P3 121.0(4) . . ? C59 C58 C57 120.6(5) . . ? C59 C58 H58 119.7 . . ? C57 C58 H58 119.7 . . ? C60 C59 C58 120.0(5) . . ? C60 C59 H59 120.0 . . ? C58 C59 H59 120.0 . . ? C59 C60 C61 120.2(5) . . ? C59 C60 H60 119.9 . . ? C61 C60 H60 119.9 . . ? C60 C61 C62 120.3(5) . . ? C60 C61 H61 119.9 . . ? C62 C61 H61 119.9 . . ? C57 C62 C61 119.5(5) . . ? C57 C62 H62 120.3 . . ? C61 C62 H62 120.3 . . ? C64 C63 C68 118.7(4) . . ? C64 C63 P4 120.0(4) . . ? C68 C63 P4 121.3(4) . . ? C63 C64 C65 120.3(5) . . ? C63 C64 H64 119.8 . . ? C65 C64 H64 119.8 . . ? C66 C65 C64 121.0(5) . . ? C66 C65 H65 119.5 . . ? C64 C65 H65 119.5 . . ? C65 C66 C67 119.1(5) . . ? C65 C66 H66 120.4 . . ? C67 C66 H66 120.4 . . ? C66 C67 C68 120.5(5) . . ? C66 C67 H67 119.8 . . ? C68 C67 H67 119.8 . . ? C63 C68 C67 120.4(5) . . ? C63 C68 H68 119.8 . . ? C67 C68 H68 119.8 . . ? C70 C69 C74 119.3(5) . . ? C70 C69 P4 119.9(4) . . ? C74 C69 P4 120.4(4) . . ? C69 C70 C71 121.6(5) . . ? C69 C70 H70 119.2 . . ? C71 C70 H70 119.2 . . ? C70 C71 C72 118.5(5) . . ? C70 C71 H71 120.7 . . ? C72 C71 H71 120.7 . . ? C73 C72 C71 119.9(5) . . ? C73 C72 H72 120.0 . . ? C71 C72 H72 120.0 . . ? C72 C73 C74 121.4(5) . . ? C72 C73 H73 119.3 . . ? C74 C73 H73 119.3 . . ? C69 C74 C73 119.1(5) . . ? C69 C74 H74 120.4 . . ? C73 C74 H74 120.4 . . ? N2 C75 C76 178.3(6) . . ? C75 C76 H76A 109.5 . . ? C75 C76 H76B 109.5 . . ? H76A C76 H76B 109.5 . . ? C75 C76 H76C 109.5 . . ? H76A C76 H76C 109.5 . . ? H76B C76 H76C 109.5 . . ? O1 C77 N3 125.1(8) . . ? O1 C77 H77 117.5 . . ? N3 C77 H77 117.5 . . ? N3 C78 H78A 109.5 . . ? N3 C78 H78B 109.5 . . ? H78A C78 H78B 109.5 . . ? N3 C78 H78C 109.5 . . ? H78A C78 H78C 109.5 . . ? H78B C78 H78C 109.5 . . ? N3 C79 H79A 109.5 . . ? N3 C79 H79B 109.5 . . ? H79A C79 H79B 109.5 . . ? N3 C79 H79C 109.5 . . ? H79A C79 H79C 109.5 . . ? H79B C79 H79C 109.5 . . ? C3 P1 C13 103.4(2) . . ? C3 P1 C19 101.7(2) . . ? C13 P1 C19 102.1(2) . . ? C3 P1 Ru1 117.24(15) . . ? C13 P1 Ru1 118.82(16) . . ? C19 P1 Ru1 111.25(14) . . ? C10 P2 C31 102.6(2) . . ? C10 P2 C25 105.1(2) . . ? C31 P2 C25 100.5(2) . . ? C10 P2 Ru1 116.70(16) . . ? C31 P2 Ru1 110.26(15) . . ? C25 P2 Ru1 119.27(16) . . ? C41 P3 C51 101.7(2) . . ? C41 P3 C57 104.3(2) . . ? C51 P3 C57 99.9(2) . . ? C41 P3 Ru2 117.17(17) . . ? C51 P3 Ru2 112.00(16) . . ? C57 P3 Ru2 119.11(15) . . ? C48 P4 C69 102.1(2) . . ? C48 P4 C63 103.0(2) . . ? C69 P4 C63 102.0(2) . . ? C48 P4 Ru2 116.98(17) . . ? C69 P4 Ru2 110.76(15) . . ? C63 P4 Ru2 119.67(16) . . ? C1 S1 C4 91.6(2) . . ? C8 S2 C5 92.5(2) . . ? C8 S2 Ru1 116.52(17) . . ? C5 S2 Ru1 116.71(16) . . ? C12 S3 C9 91.5(2) . . ? C50 S4 C47 92.3(3) . . ? C43 S5 C46 92.5(3) . . ? C43 S5 Ru2 115.80(16) . . ? C46 S5 Ru2 116.17(16) . . ? C39 S6 C42 92.2(3) . . ? N1 Ru1 S2 91.88(12) . . ? N1 Ru1 P2 89.30(11) . . ? S2 Ru1 P2 91.98(4) . . ? N1 Ru1 P1 88.35(11) . . ? S2 Ru1 P1 90.69(4) . . ? P2 Ru1 P1 176.50(5) . . ? N1 Ru1 Cl2 86.60(12) . . ? S2 Ru1 Cl2 177.89(5) . . ? P2 Ru1 Cl2 89.46(4) . . ? P1 Ru1 Cl2 87.81(4) . . ? N1 Ru1 Cl1 177.83(12) . . ? S2 Ru1 Cl1 86.38(4) . . ? P2 Ru1 Cl1 89.47(4) . . ? P1 Ru1 Cl1 92.96(4) . . ? Cl2 Ru1 Cl1 95.18(4) . . ? N2 Ru2 S5 92.13(12) . . ? N2 Ru2 P4 88.52(12) . . ? S5 Ru2 P4 90.78(5) . . ? N2 Ru2 P3 88.22(12) . . ? S5 Ru2 P3 91.42(4) . . ? P4 Ru2 P3 176.13(5) . . ? N2 Ru2 Cl3 87.44(12) . . ? S5 Ru2 Cl3 178.71(5) . . ? P4 Ru2 Cl3 87.99(4) . . ? P3 Ru2 Cl3 89.78(4) . . ? N2 Ru2 Cl4 177.93(12) . . ? S5 Ru2 Cl4 85.82(4) . . ? P4 Ru2 Cl4 91.19(4) . . ? P3 Ru2 Cl4 92.14(4) . . ? Cl3 Ru2 Cl4 94.60(4) . . ? C37 N1 Ru1 174.8(4) . . ? C75 N2 Ru2 176.9(4) . . ? C77 N3 C79 118.6(7) . . ? C77 N3 C78 124.3(6) . . ? C79 N3 C78 117.1(5) . . ? N4 C81 H81A 109.5 . . ? N4 C81 H81B 109.5 . . ? N4 C81 H81C 109.5 . . ? O2A C80 N4 123.3(14) . . ? O2A C80 H80 118.4 . . ? N4 C80 H80 118.4 . . ? N4 C82 H82A 109.5 . . ? N4 C82 H82B 109.5 . . ? H82A C82 H82B 109.5 . . ? N4 C82 H82C 109.5 . . ? H82A C82 H82C 109.5 . . ? H82B C82 H82C 109.5 . . ? O2B C80B N4 128.3(13) . . ? O2B C80B H80B 115.9 . . ? N4 C80B H80B 115.9 . . ? N4 C82B H82D 109.5 . . ? N4 C82B H82E 109.5 . . ? H82D C82B H82E 109.5 . . ? N4 C82B H82F 109.5 . . ? H82D C82B H82F 109.5 . . ? H82E C82B H82F 109.5 . . ? 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 S1 C1 C2 C3 -0.7(5) . . . . ? C1 C2 C3 C4 1.7(6) . . . . ? C1 C2 C3 P1 -176.0(4) . . . . ? C2 C3 C4 C5 -178.7(5) . . . . ? P1 C3 C4 C5 -1.2(8) . . . . ? C2 C3 C4 S1 -1.8(5) . . . . ? P1 C3 C4 S1 175.7(3) . . . . ? C3 C4 C5 C6 154.8(6) . . . . ? S1 C4 C5 C6 -21.9(7) . . . . ? C3 C4 C5 S2 -28.8(7) . . . . ? S1 C4 C5 S2 154.4(3) . . . . ? C4 C5 C6 C7 -176.1(5) . . . . ? S2 C5 C6 C7 7.2(5) . . . . ? C5 C6 C7 C8 -0.9(6) . . . . ? C6 C7 C8 C9 175.8(5) . . . . ? C6 C7 C8 S2 -5.9(5) . . . . ? C7 C8 C9 C10 -151.1(6) . . . . ? S2 C8 C9 C10 30.8(7) . . . . ? C7 C8 C9 S3 24.8(7) . . . . ? S2 C8 C9 S3 -153.2(3) . . . . ? C8 C9 C10 C11 177.3(5) . . . . ? S3 C9 C10 C11 1.2(5) . . . . ? C8 C9 C10 P2 -0.1(8) . . . . ? S3 C9 C10 P2 -176.2(3) . . . . ? C9 C10 C11 C12 -2.5(6) . . . . ? P2 C10 C11 C12 175.0(4) . . . . ? C10 C11 C12 S3 2.6(6) . . . . ? C18 C13 C14 C15 1.3(8) . . . . ? P1 C13 C14 C15 -179.4(4) . . . . ? C13 C14 C15 C16 -0.3(9) . . . . ? C14 C15 C16 C17 -0.2(9) . . . . ? C15 C16 C17 C18 -0.5(8) . . . . ? C14 C13 C18 C17 -2.0(8) . . . . ? P1 C13 C18 C17 178.7(4) . . . . ? C16 C17 C18 C13 1.6(8) . . . . ? C24 C19 C20 C21 -1.6(7) . . . . ? P1 C19 C20 C21 -175.3(4) . . . . ? C19 C20 C21 C22 0.1(7) . . . . ? C20 C21 C22 C23 1.0(7) . . . . ? C21 C22 C23 C24 -0.6(7) . . . . ? C22 C23 C24 C19 -0.9(7) . . . . ? C20 C19 C24 C23 1.9(7) . . . . ? P1 C19 C24 C23 175.9(4) . . . . ? C30 C25 C26 C27 2.0(7) . . . . ? P2 C25 C26 C27 178.7(4) . . . . ? C25 C26 C27 C28 -2.3(7) . . . . ? C26 C27 C28 C29 0.8(8) . . . . ? C27 C28 C29 C30 0.9(8) . . . . ? C26 C25 C30 C29 -0.3(8) . . . . ? P2 C25 C30 C29 -177.0(4) . . . . ? C28 C29 C30 C25 -1.2(8) . . . . ? C36 C31 C32 C33 -0.4(7) . . . . ? P2 C31 C32 C33 171.5(4) . . . . ? C31 C32 C33 C34 0.7(8) . . . . ? C32 C33 C34 C35 -1.1(8) . . . . ? C33 C34 C35 C36 1.2(8) . . . . ? C32 C31 C36 C35 0.5(7) . . . . ? P2 C31 C36 C35 -171.5(4) . . . . ? C34 C35 C36 C31 -0.9(8) . . . . ? S6 C39 C40 C41 -0.8(6) . . . . ? C39 C40 C41 C42 1.0(6) . . . . ? C39 C40 C41 P3 -175.6(4) . . . . ? C40 C41 C42 C43 -178.1(5) . . . . ? P3 C41 C42 C43 -1.6(8) . . . . ? C40 C41 C42 S6 -0.7(5) . . . . ? P3 C41 C42 S6 175.8(3) . . . . ? C41 C42 C43 C44 150.5(6) . . . . ? S6 C42 C43 C44 -26.8(7) . . . . ? C41 C42 C43 S5 -31.6(7) . . . . ? S6 C42 C43 S5 151.1(3) . . . . ? C42 C43 C44 C45 -175.6(5) . . . . ? S5 C43 C44 C45 6.4(6) . . . . ? C43 C44 C45 C46 -1.4(7) . . . . ? C44 C45 C46 C47 175.4(5) . . . . ? C44 C45 C46 S5 -4.3(6) . . . . ? C45 C46 C47 C48 -151.7(6) . . . . ? S5 C46 C47 C48 28.0(7) . . . . ? C45 C46 C47 S4 26.5(7) . . . . ? S5 C46 C47 S4 -153.8(3) . . . . ? C46 C47 C48 C49 178.5(5) . . . . ? S4 C47 C48 C49 0.2(5) . . . . ? C46 C47 C48 P4 1.3(8) . . . . ? S4 C47 C48 P4 -177.0(3) . . . . ? C47 C48 C49 C50 -0.2(6) . . . . ? P4 C48 C49 C50 177.1(4) . . . . ? C48 C49 C50 S4 0.0(6) . . . . ? C56 C51 C52 C53 0.0(7) . . . . ? P3 C51 C52 C53 -175.0(4) . . . . ? C51 C52 C53 C54 0.3(8) . . . . ? C52 C53 C54 C55 -0.9(9) . . . . ? C53 C54 C55 C56 1.2(9) . . . . ? C54 C55 C56 C51 -0.9(9) . . . . ? C52 C51 C56 C55 0.3(8) . . . . ? P3 C51 C56 C55 175.5(4) . . . . ? C62 C57 C58 C59 -1.5(8) . . . . ? P3 C57 C58 C59 -179.5(4) . . . . ? C57 C58 C59 C60 2.9(8) . . . . ? C58 C59 C60 C61 -2.6(8) . . . . ? C59 C60 C61 C62 1.0(8) . . . . ? C58 C57 C62 C61 -0.1(8) . . . . ? P3 C57 C62 C61 178.0(4) . . . . ? C60 C61 C62 C57 0.3(8) . . . . ? C68 C63 C64 C65 0.3(8) . . . . ? P4 C63 C64 C65 -179.3(4) . . . . ? C63 C64 C65 C66 -0.1(8) . . . . ? C64 C65 C66 C67 0.0(9) . . . . ? C65 C66 C67 C68 0.0(9) . . . . ? C64 C63 C68 C67 -0.4(8) . . . . ? P4 C63 C68 C67 179.2(4) . . . . ? C66 C67 C68 C63 0.2(9) . . . . ? C74 C69 C70 C71 -2.4(7) . . . . ? P4 C69 C70 C71 -175.6(4) . . . . ? C69 C70 C71 C72 1.1(8) . . . . ? C70 C71 C72 C73 1.6(8) . . . . ? C71 C72 C73 C74 -3.1(8) . . . . ? C70 C69 C74 C73 1.0(7) . . . . ? P4 C69 C74 C73 174.1(4) . . . . ? C72 C73 C74 C69 1.8(8) . . . . ? C4 C3 P1 C13 -129.5(4) . . . . ? C2 C3 P1 C13 47.8(4) . . . . ? C4 C3 P1 C19 124.9(4) . . . . ? C2 C3 P1 C19 -57.8(4) . . . . ? C4 C3 P1 Ru1 3.3(5) . . . . ? C2 C3 P1 Ru1 -179.3(3) . . . . ? C14 C13 P1 C3 109.0(4) . . . . ? C18 C13 P1 C3 -71.8(5) . . . . ? C14 C13 P1 C19 -145.7(4) . . . . ? C18 C13 P1 C19 33.5(5) . . . . ? C14 C13 P1 Ru1 -23.0(5) . . . . ? C18 C13 P1 Ru1 156.2(4) . . . . ? C20 C19 P1 C3 -23.4(4) . . . . ? C24 C19 P1 C3 162.9(3) . . . . ? C20 C19 P1 C13 -130.0(4) . . . . ? C24 C19 P1 C13 56.3(4) . . . . ? C20 C19 P1 Ru1 102.2(4) . . . . ? C24 C19 P1 Ru1 -71.5(4) . . . . ? C9 C10 P2 C31 -125.4(4) . . . . ? C11 C10 P2 C31 57.5(4) . . . . ? C9 C10 P2 C25 129.9(4) . . . . ? C11 C10 P2 C25 -47.2(5) . . . . ? C9 C10 P2 Ru1 -4.8(5) . . . . ? C11 C10 P2 Ru1 178.2(3) . . . . ? C36 C31 P2 C10 -150.9(4) . . . . ? C32 C31 P2 C10 37.4(4) . . . . ? C36 C31 P2 C25 -42.6(4) . . . . ? C32 C31 P2 C25 145.7(4) . . . . ? C36 C31 P2 Ru1 84.2(4) . . . . ? C32 C31 P2 Ru1 -87.6(4) . . . . ? C30 C25 P2 C10 -120.2(4) . . . . ? C26 C25 P2 C10 63.1(4) . . . . ? C30 C25 P2 C31 133.5(4) . . . . ? C26 C25 P2 C31 -43.1(4) . . . . ? C30 C25 P2 Ru1 13.0(5) . . . . ? C26 C25 P2 Ru1 -163.6(3) . . . . ? C42 C41 P3 C51 129.6(4) . . . . ? C40 C41 P3 C51 -54.2(4) . . . . ? C42 C41 P3 C57 -126.8(4) . . . . ? C40 C41 P3 C57 49.4(4) . . . . ? C42 C41 P3 Ru2 7.2(5) . . . . ? C40 C41 P3 Ru2 -176.6(3) . . . . ? C52 C51 P3 C41 -24.7(5) . . . . ? C56 C51 P3 C41 160.3(4) . . . . ? C52 C51 P3 C57 -131.7(4) . . . . ? C56 C51 P3 C57 53.3(4) . . . . ? C52 C51 P3 Ru2 101.2(4) . . . . ? C56 C51 P3 Ru2 -73.8(4) . . . . ? C62 C57 P3 C41 119.1(4) . . . . ? C58 C57 P3 C41 -62.9(5) . . . . ? C62 C57 P3 C51 -136.1(4) . . . . ? C58 C57 P3 C51 42.0(4) . . . . ? C62 C57 P3 Ru2 -13.9(5) . . . . ? C58 C57 P3 Ru2 164.2(3) . . . . ? C47 C48 P4 C69 -122.9(4) . . . . ? C49 C48 P4 C69 60.2(4) . . . . ? C47 C48 P4 C63 131.6(4) . . . . ? C49 C48 P4 C63 -45.4(5) . . . . ? C47 C48 P4 Ru2 -1.8(5) . . . . ? C49 C48 P4 Ru2 -178.8(3) . . . . ? C70 C69 P4 C48 -155.8(4) . . . . ? C74 C69 P4 C48 31.2(4) . . . . ? C70 C69 P4 C63 -49.5(4) . . . . ? C74 C69 P4 C63 137.4(4) . . . . ? C70 C69 P4 Ru2 78.9(4) . . . . ? C74 C69 P4 Ru2 -94.1(4) . . . . ? C64 C63 P4 C48 -107.4(4) . . . . ? C68 C63 P4 C48 73.0(5) . . . . ? C64 C63 P4 C69 147.0(4) . . . . ? C68 C63 P4 C69 -32.6(5) . . . . ? C64 C63 P4 Ru2 24.4(5) . . . . ? C68 C63 P4 Ru2 -155.2(4) . . . . ? C2 C1 S1 C4 -0.3(4) . . . . ? C3 C4 S1 C1 1.3(4) . . . . ? C5 C4 S1 C1 178.7(4) . . . . ? C7 C8 S2 C5 8.4(4) . . . . ? C9 C8 S2 C5 -173.1(4) . . . . ? C7 C8 S2 Ru1 130.0(3) . . . . ? C9 C8 S2 Ru1 -51.5(4) . . . . ? C6 C5 S2 C8 -8.9(4) . . . . ? C4 C5 S2 C8 174.0(4) . . . . ? C6 C5 S2 Ru1 -130.4(3) . . . . ? C4 C5 S2 Ru1 52.5(4) . . . . ? C11 C12 S3 C9 -1.6(4) . . . . ? C10 C9 S3 C12 0.2(4) . . . . ? C8 C9 S3 C12 -176.5(4) . . . . ? C49 C50 S4 C47 0.1(4) . . . . ? C48 C47 S4 C50 -0.2(4) . . . . ? C46 C47 S4 C50 -178.7(4) . . . . ? C44 C43 S5 C46 -7.4(4) . . . . ? C42 C43 S5 C46 174.3(4) . . . . ? C44 C43 S5 Ru2 -128.1(3) . . . . ? C42 C43 S5 Ru2 53.6(4) . . . . ? C45 C46 S5 C43 6.6(4) . . . . ? C47 C46 S5 C43 -173.1(4) . . . . ? C45 C46 S5 Ru2 127.1(3) . . . . ? C47 C46 S5 Ru2 -52.7(4) . . . . ? C40 C39 S6 C42 0.3(4) . . . . ? C41 C42 S6 C39 0.3(4) . . . . ? C43 C42 S6 C39 178.1(4) . . . . ? C8 S2 Ru1 N1 125.2(2) . . . . ? C5 S2 Ru1 N1 -127.0(2) . . . . ? C8 S2 Ru1 P2 35.86(19) . . . . ? C5 S2 Ru1 P2 143.6(2) . . . . ? C8 S2 Ru1 P1 -146.40(19) . . . . ? C5 S2 Ru1 P1 -38.6(2) . . . . ? C8 S2 Ru1 Cl2 169.0(13) . . . . ? C5 S2 Ru1 Cl2 -83.3(14) . . . . ? C8 S2 Ru1 Cl1 -53.48(19) . . . . ? C5 S2 Ru1 Cl1 54.3(2) . . . . ? C10 P2 Ru1 N1 -104.6(2) . . . . ? C31 P2 Ru1 N1 11.85(19) . . . . ? C25 P2 Ru1 N1 127.3(2) . . . . ? C10 P2 Ru1 S2 -12.74(18) . . . . ? C31 P2 Ru1 S2 103.70(16) . . . . ? C25 P2 Ru1 S2 -140.86(18) . . . . ? C10 P2 Ru1 P1 -152.5(7) . . . . ? C31 P2 Ru1 P1 -36.0(8) . . . . ? C25 P2 Ru1 P1 79.4(8) . . . . ? C10 P2 Ru1 Cl2 168.80(18) . . . . ? C31 P2 Ru1 Cl2 -74.76(16) . . . . ? C25 P2 Ru1 Cl2 40.68(18) . . . . ? C10 P2 Ru1 Cl1 73.62(18) . . . . ? C31 P2 Ru1 Cl1 -169.94(16) . . . . ? C25 P2 Ru1 Cl1 -54.50(18) . . . . ? C3 P1 Ru1 N1 107.4(2) . . . . ? C13 P1 Ru1 N1 -127.1(2) . . . . ? C19 P1 Ru1 N1 -9.0(2) . . . . ? C3 P1 Ru1 S2 15.50(17) . . . . ? C13 P1 Ru1 S2 141.02(19) . . . . ? C19 P1 Ru1 S2 -100.89(17) . . . . ? C3 P1 Ru1 P2 155.3(7) . . . . ? C13 P1 Ru1 P2 -79.2(8) . . . . ? C19 P1 Ru1 P2 38.9(8) . . . . ? C3 P1 Ru1 Cl2 -165.98(17) . . . . ? C13 P1 Ru1 Cl2 -40.47(19) . . . . ? C19 P1 Ru1 Cl2 77.62(16) . . . . ? C3 P1 Ru1 Cl1 -70.91(17) . . . . ? C13 P1 Ru1 Cl1 54.61(19) . . . . ? C19 P1 Ru1 Cl1 172.70(16) . . . . ? C43 S5 Ru2 N2 -124.8(2) . . . . ? C46 S5 Ru2 N2 128.3(2) . . . . ? C43 S5 Ru2 P4 146.67(19) . . . . ? C46 S5 Ru2 P4 39.8(2) . . . . ? C43 S5 Ru2 P3 -36.51(19) . . . . ? C46 S5 Ru2 P3 -143.4(2) . . . . ? C43 S5 Ru2 Cl3 165(2) . . . . ? C46 S5 Ru2 Cl3 58(2) . . . . ? C43 S5 Ru2 Cl4 55.53(19) . . . . ? C46 S5 Ru2 Cl4 -51.4(2) . . . . ? C48 P4 Ru2 N2 -109.5(2) . . . . ? C69 P4 Ru2 N2 6.96(19) . . . . ? C63 P4 Ru2 N2 125.1(2) . . . . ? C48 P4 Ru2 S5 -17.36(18) . . . . ? C69 P4 Ru2 S5 99.07(16) . . . . ? C63 P4 Ru2 S5 -142.77(19) . . . . ? C48 P4 Ru2 P3 -142.1(7) . . . . ? C69 P4 Ru2 P3 -25.7(8) . . . . ? C63 P4 Ru2 P3 92.5(7) . . . . ? C48 P4 Ru2 Cl3 163.05(18) . . . . ? C69 P4 Ru2 Cl3 -80.52(16) . . . . ? C63 P4 Ru2 Cl3 37.63(19) . . . . ? C48 P4 Ru2 Cl4 68.48(18) . . . . ? C69 P4 Ru2 Cl4 -175.09(16) . . . . ? C63 P4 Ru2 Cl4 -56.94(19) . . . . ? C41 P3 Ru2 N2 104.1(2) . . . . ? C51 P3 Ru2 N2 -12.8(2) . . . . ? C57 P3 Ru2 N2 -128.8(2) . . . . ? C41 P3 Ru2 S5 11.98(18) . . . . ? C51 P3 Ru2 S5 -104.91(18) . . . . ? C57 P3 Ru2 S5 139.11(19) . . . . ? C41 P3 Ru2 P4 136.7(7) . . . . ? C51 P3 Ru2 P4 19.8(8) . . . . ? C57 P3 Ru2 P4 -96.2(7) . . . . ? C41 P3 Ru2 Cl3 -168.49(18) . . . . ? C51 P3 Ru2 Cl3 74.62(18) . . . . ? C57 P3 Ru2 Cl3 -41.36(18) . . . . ? C41 P3 Ru2 Cl4 -73.89(18) . . . . ? C51 P3 Ru2 Cl4 169.22(17) . . . . ? C57 P3 Ru2 Cl4 53.24(18) . . . . ? C38 C37 N1 Ru1 7(34) . . . . ? S2 Ru1 N1 C37 157(5) . . . . ? P2 Ru1 N1 C37 -111(5) . . . . ? P1 Ru1 N1 C37 67(5) . . . . ? Cl2 Ru1 N1 C37 -21(5) . . . . ? Cl1 Ru1 N1 C37 -166(3) . . . . ? C76 C75 N2 Ru2 117(20) . . . . ? S5 Ru2 N2 C75 -165(8) . . . . ? P4 Ru2 N2 C75 -74(8) . . . . ? P3 Ru2 N2 C75 104(8) . . . . ? Cl3 Ru2 N2 C75 14(8) . . . . ? Cl4 Ru2 N2 C75 -156(6) . . . . ? O1 C77 N3 C79 -1.0(9) . . . . ? O1 C77 N3 C78 177.8(6) . . . . ? C80B N4 C80 O2A 18(2) . . . . ? C82B N4 C80 O2A -130(7) . . . . ? C81 N4 C80 O2A -169.7(14) . . . . ? C82 N4 C80 O2A 2(3) . . . . ? C80 N4 C80B O2B -16(2) . . . . ? C82B N4 C80B O2B -7(2) . . . . ? C81 N4 C80B O2B 172.7(13) . . . . ? C82 N4 C80B O2B 126(4) . . . . ? _diffrn_measured_fraction_theta_max 0.988 _diffrn_reflns_theta_full 23.97 _diffrn_measured_fraction_theta_full 0.988 _refine_diff_density_max 0.536 _refine_diff_density_min -0.760 _refine_diff_density_rms 0.069 data_complex_7 _database_code_depnum_ccdc_archive 'CCDC 812125' #TrackingRef '- Kuchison_Dalton_final.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C46 H34 Cl F6 N2 P3 Ru S3' _chemical_formula_weight 1054.36 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ru Ru -1.2594 0.8363 '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' Cl Cl 0.1484 0.1585 '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 9.9549(13) _cell_length_b 14.7616(19) _cell_length_c 30.146(3) _cell_angle_alpha 97.643(5) _cell_angle_beta 92.318(5) _cell_angle_gamma 95.276(5) _cell_volume 4365.8(9) _cell_formula_units_Z 4 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 9030 _cell_measurement_theta_min 2.37 _cell_measurement_theta_max 27.09 _exptl_crystal_description irregular _exptl_crystal_colour orange _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.18 _exptl_crystal_size_min 0.07 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.604 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2128 _exptl_absorpt_coefficient_mu 0.737 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.898 _exptl_absorpt_correction_T_max 0.950 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker X8 APEX II' _diffrn_measurement_method 'area detector' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 76396 _diffrn_reflns_av_R_equivalents 0.0425 _diffrn_reflns_av_sigmaI/netI 0.0557 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -39 _diffrn_reflns_limit_l_max 32 _diffrn_reflns_theta_min 1.64 _diffrn_reflns_theta_max 27.97 _reflns_number_total 20031 _reflns_number_gt 14348 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution ? _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0161P)^2^+9.5146P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 20031 _refine_ls_number_parameters 1244 _refine_ls_number_restraints 83 _refine_ls_R_factor_all 0.0790 _refine_ls_R_factor_gt 0.0463 _refine_ls_wR_factor_ref 0.0910 _refine_ls_wR_factor_gt 0.0809 _refine_ls_goodness_of_fit_ref 1.022 _refine_ls_restrained_S_all 1.021 _refine_ls_shift/su_max 0.009 _refine_ls_shift/su_mean 0.007 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group C1 C 0.9897(5) 0.1298(3) 0.32898(16) 0.0330(12) Uani 0.9421(15) 1 d PDU A 1 H1 H 1.0406 0.1678 0.3114 0.040 Uiso 0.9421(15) 1 calc PR A 1 C2 C 0.9154(5) 0.0495(4) 0.31170(17) 0.0296(12) Uani 0.9421(15) 1 d PDU A 1 H2 H 0.9096 0.0252 0.2808 0.035 Uiso 0.9421(15) 1 calc PR A 1 C3 C 0.8470(4) 0.0060(3) 0.34536(18) 0.0231(10) Uani 0.9421(15) 1 d PD A 1 C4 C 0.8744(4) 0.0555(2) 0.38784(12) 0.0256(8) Uani 0.9421(15) 1 d PD A 1 C5 C 0.8338(4) 0.0343(2) 0.43101(12) 0.0270(8) Uani 0.9421(15) 1 d PD A 1 C6 C 0.8816(4) 0.0722(3) 0.47316(13) 0.0354(9) Uani 0.9421(15) 1 d PD A 1 H6 H 0.9433 0.1260 0.4789 0.042 Uiso 0.9421(15) 1 calc PR A 1 C7 C 0.8306(4) 0.0237(3) 0.50779(13) 0.0354(10) Uani 0.9421(15) 1 d PD A 1 H7 H 0.8552 0.0424 0.5387 0.043 Uiso 0.9421(15) 1 calc PR A 1 C8 C 0.7434(4) -0.0515(2) 0.49266(12) 0.0269(8) Uani 0.9421(15) 1 d PD A 1 C9 C 0.6718(4) -0.1203(3) 0.51529(12) 0.0319(9) Uani 0.9421(15) 1 d PD A 1 C10 C 0.6477(4) -0.2143(3) 0.50224(14) 0.0328(10) Uani 0.9421(15) 1 d PD A 1 C11 C 0.5686(5) -0.2568(3) 0.53370(15) 0.0490(12) Uani 0.9421(15) 1 d PD A 1 H11 H 0.5414 -0.3209 0.5303 0.059 Uiso 0.9421(15) 1 calc PR A 1 C12 C 0.5362(6) -0.1974(4) 0.56862(17) 0.0628(16) Uani 0.9421(15) 1 d PD A 1 H12 H 0.4843 -0.2148 0.5924 0.075 Uiso 0.9421(15) 1 calc PR A 1 C13 C 0.8363(4) -0.3524(2) 0.33278(12) 0.0312(8) Uani 1 1 d . . . H13 H 0.9233 -0.3217 0.3415 0.037 Uiso 1 1 calc R . . C14 C 0.8261(4) -0.4357(3) 0.30535(13) 0.0385(9) Uani 1 1 d . . . H14 H 0.9052 -0.4619 0.2955 0.046 Uiso 1 1 calc R . . C15 C 0.7003(4) -0.4805(3) 0.29239(13) 0.0392(10) Uani 1 1 d . . . H15 H 0.6921 -0.5383 0.2739 0.047 Uiso 1 1 calc R . . C16 C 0.5871(4) -0.4410(2) 0.30638(12) 0.0332(9) Uani 1 1 d . . . H16 H 0.4997 -0.4706 0.2972 0.040 Uiso 1 1 calc R . . C17 C 0.6020(3) -0.3569(2) 0.33424(11) 0.0238(7) Uani 1 1 d . . . C18 C 0.4894(3) -0.3099(2) 0.35204(11) 0.0249(7) Uani 1 1 d . . . C19 C 0.3545(4) -0.3420(3) 0.34138(13) 0.0358(9) Uani 1 1 d . . . H19 H 0.3317 -0.3962 0.3208 0.043 Uiso 1 1 calc R . . C20 C 0.2538(4) -0.2942(3) 0.36105(15) 0.0437(10) Uani 1 1 d . . . H20 H 0.1613 -0.3152 0.3541 0.052 Uiso 1 1 calc R . . C21 C 0.2902(4) -0.2155(3) 0.39096(15) 0.0444(11) Uani 1 1 d . . . H21 H 0.2230 -0.1822 0.4053 0.053 Uiso 1 1 calc R . . C22 C 0.4256(4) -0.1858(3) 0.39965(13) 0.0351(9) Uani 1 1 d . . . H22 H 0.4497 -0.1312 0.4199 0.042 Uiso 1 1 calc R . . C23 C 0.7983(3) -0.1547(2) 0.28003(11) 0.0246(7) Uani 1 1 d . . . C24 C 0.9322(4) -0.1761(3) 0.28004(13) 0.0351(9) Uani 1 1 d . . . H24 H 0.9897 -0.1586 0.3063 0.042 Uiso 1 1 calc R . . C25 C 0.9819(4) -0.2223(3) 0.24237(14) 0.0400(10) Uani 1 1 d . . . H25 H 1.0728 -0.2370 0.2430 0.048 Uiso 1 1 calc R . . C26 C 0.9006(4) -0.2474(3) 0.20391(13) 0.0390(10) Uani 1 1 d . . . H26 H 0.9352 -0.2793 0.1781 0.047 Uiso 1 1 calc R . . C27 C 0.7693(4) -0.2261(3) 0.20298(13) 0.0391(9) Uani 1 1 d . . . H27 H 0.7133 -0.2430 0.1763 0.047 Uiso 1 1 calc R . . C28 C 0.7177(4) -0.1799(2) 0.24103(12) 0.0314(8) Uani 1 1 d . . . H28 H 0.6266 -0.1656 0.2401 0.038 Uiso 1 1 calc R . . C29 C 0.5751(3) -0.0582(2) 0.31824(11) 0.0237(7) Uani 1 1 d . . . C30 C 0.5563(4) 0.0352(2) 0.32618(12) 0.0297(8) Uani 1 1 d . . . H30 H 0.6310 0.0786 0.3366 0.036 Uiso 1 1 calc R . . C31 C 0.4305(4) 0.0651(3) 0.31912(13) 0.0370(9) Uani 1 1 d . . . H31 H 0.4195 0.1289 0.3243 0.044 Uiso 1 1 calc R . . C32 C 0.3209(4) 0.0025(3) 0.30450(13) 0.0388(10) Uani 1 1 d . . . H32 H 0.2342 0.0229 0.3003 0.047 Uiso 1 1 calc R . . C33 C 0.3376(4) -0.0894(3) 0.29596(13) 0.0377(9) Uani 1 1 d . . . H33 H 0.2623 -0.1323 0.2854 0.045 Uiso 1 1 calc R . . C34 C 0.4632(3) -0.1202(3) 0.30263(12) 0.0310(8) Uani 1 1 d . . . H34 H 0.4734 -0.1839 0.2965 0.037 Uiso 1 1 calc R . . C35 C 0.6234(4) -0.3865(2) 0.44132(12) 0.0303(8) Uani 1 1 d . . . C36 C 0.6875(4) -0.4625(2) 0.42422(12) 0.0361(9) Uani 1 1 d . . . H36 H 0.7832 -0.4577 0.4235 0.043 Uiso 1 1 calc R . . C37 C 0.6131(5) -0.5454(3) 0.40817(14) 0.0470(11) Uani 1 1 d . . . H37 H 0.6581 -0.5966 0.3964 0.056 Uiso 1 1 calc R . . C38 C 0.4759(5) -0.5536(3) 0.40912(14) 0.0493(11) Uani 1 1 d . . . H38 H 0.4255 -0.6103 0.3978 0.059 Uiso 1 1 calc R . . C39 C 0.4100(5) -0.4799(3) 0.42645(15) 0.0510(11) Uani 1 1 d . . . H39 H 0.3145 -0.4863 0.4276 0.061 Uiso 1 1 calc R . . C40 C 0.4830(4) -0.3956(3) 0.44242(14) 0.0427(10) Uani 1 1 d . . . H40 H 0.4370 -0.3447 0.4540 0.051 Uiso 1 1 calc R . . C41 C 0.8794(4) -0.3091(3) 0.47923(13) 0.0284(10) Uiso 0.9421(15) 1 d P A 1 C42 C 0.9836(5) -0.3307(3) 0.45212(16) 0.0494(12) Uani 0.9421(15) 1 d P A 1 H42 H 0.9784 -0.3209 0.4216 0.059 Uiso 0.9421(15) 1 calc PR A 1 C43 C 1.0957(5) -0.3665(4) 0.4691(2) 0.0668(17) Uani 0.9421(15) 1 d P A 1 H43 H 1.1666 -0.3818 0.4502 0.080 Uiso 0.9421(15) 1 calc PR A 1 C44 C 1.1041(6) -0.3800(4) 0.51374(19) 0.0651(16) Uani 0.9421(15) 1 d P A 1 H44 H 1.1822 -0.4025 0.5258 0.078 Uiso 0.9421(15) 1 calc PR A 1 C45 C 1.0001(5) -0.3610(4) 0.54026(18) 0.0529(14) Uiso 0.9421(15) 1 d P A 1 H45 H 1.0039 -0.3728 0.5705 0.063 Uiso 0.9421(15) 1 calc PR A 1 C46 C 0.8895(5) -0.3247(3) 0.52348(14) 0.0424(11) Uani 0.9421(15) 1 d P A 1 H46 H 0.8187 -0.3100 0.5426 0.051 Uiso 0.9421(15) 1 calc PR A 1 C47 C 0.9952(5) 0.1573(4) -0.06286(17) 0.0518(14) Uani 0.8707(17) 1 d PD B 1 H47 H 1.0566 0.1657 -0.0856 0.062 Uiso 0.8707(17) 1 calc PR B 1 C48 C 0.9570(5) 0.2274(3) -0.03347(14) 0.0378(11) Uani 0.8707(17) 1 d PD B 1 H48 H 0.9883 0.2901 -0.0337 0.045 Uiso 0.8707(17) 1 calc PR B 1 C49 C 0.8644(4) 0.1964(3) -0.00218(14) 0.0266(10) Uani 0.8707(17) 1 d PD B 1 C50 C 0.8356(4) 0.1023(3) -0.00985(12) 0.0266(9) Uani 0.8707(17) 1 d PD B 1 C51 C 0.7509(4) 0.0439(3) 0.01479(13) 0.0267(9) Uani 0.8707(17) 1 d PD B 1 C52 C 0.6642(4) -0.0330(3) 0.00175(14) 0.0344(10) Uani 0.8707(17) 1 d PD B 1 H52 H 0.6486 -0.0603 -0.0286 0.041 Uiso 0.8707(17) 1 calc PR B 1 C53 C 0.5997(4) -0.0682(3) 0.03774(14) 0.0353(10) Uani 0.8707(17) 1 d PD B 1 H53 H 0.5368 -0.1214 0.0336 0.042 Uiso 0.8707(17) 1 calc PR B 1 C54 C 0.6352(4) -0.0197(3) 0.07878(13) 0.0249(9) Uani 0.8707(17) 1 d PD B 1 C55 C 0.5813(4) -0.0281(3) 0.12208(13) 0.0251(9) Uani 0.8707(17) 1 d PD B 1 C56 C 0.6007(3) 0.0311(2) 0.16198(11) 0.0254(7) Uani 0.8707(17) 1 d PD B 1 C57 C 0.5308(10) -0.0064(7) 0.1960(2) 0.038(3) Uani 0.8707(17) 1 d PDU B 1 H57 H 0.5375 0.0219 0.2263 0.045 Uiso 0.8707(17) 1 calc PR B 1 C58 C 0.4534(7) -0.0863(5) 0.1820(3) 0.0349(19) Uani 0.8707(17) 1 d PDU B 1 H58 H 0.3980 -0.1184 0.2009 0.042 Uiso 0.8707(17) 1 calc PR B 1 C59 C 0.6199(4) 0.3845(2) 0.14599(12) 0.0310(8) Uani 1 1 d . . . H59 H 0.5363 0.3528 0.1339 0.037 Uiso 1 1 calc R . . C60 C 0.6198(4) 0.4725(3) 0.16775(14) 0.0411(10) Uani 1 1 d . . . H60 H 0.5383 0.5012 0.1702 0.049 Uiso 1 1 calc R . . C61 C 0.7407(5) 0.5184(3) 0.18599(14) 0.0434(10) Uani 1 1 d . . . H61 H 0.7435 0.5791 0.2013 0.052 Uiso 1 1 calc R . . C62 C 0.8574(4) 0.4750(2) 0.18169(12) 0.0347(9) Uani 1 1 d . . . H62 H 0.9411 0.5055 0.1943 0.042 Uiso 1 1 calc R . . C63 C 0.8519(3) 0.3864(2) 0.15880(11) 0.0253(7) Uani 1 1 d . . . C64 C 0.9700(3) 0.3354(2) 0.15048(11) 0.0235(7) Uani 1 1 d . . . C65 C 1.1011(4) 0.3696(3) 0.16581(12) 0.0338(9) Uani 1 1 d . . . H65 H 1.1174 0.4272 0.1843 0.041 Uiso 1 1 calc R . . C66 C 1.2065(4) 0.3191(3) 0.15397(13) 0.0397(10) Uani 1 1 d . . . H66 H 1.2966 0.3422 0.1637 0.048 Uiso 1 1 calc R . . C67 C 1.1808(3) 0.2347(3) 0.12793(13) 0.0378(10) Uani 1 1 d . . . H67 H 1.2528 0.1992 0.1194 0.045 Uiso 1 1 calc R . . C68 C 1.0488(3) 0.2026(3) 0.11438(11) 0.0282(8) Uani 1 1 d . . . H68 H 1.0315 0.1440 0.0968 0.034 Uiso 1 1 calc R . . C69 C 0.6372(3) 0.3053(2) 0.00423(12) 0.0287(8) Uani 0.8707(17) 1 d P B 1 C70 C 0.6488(4) 0.3066(3) -0.04159(14) 0.0345(10) Uani 0.8707(17) 1 d P B 1 H70 H 0.7259 0.2855 -0.0557 0.041 Uiso 0.8707(17) 1 calc PR B 1 C71 C 0.5475(5) 0.3388(3) -0.06661(17) 0.0445(12) Uani 0.8707(17) 1 d P B 1 H71 H 0.5548 0.3392 -0.0979 0.053 Uiso 0.8707(17) 1 calc PR B 1 C72 C 0.4372(6) 0.3697(4) -0.04593(19) 0.0546(16) Uani 0.8707(17) 1 d P B 1 H72 H 0.3693 0.3936 -0.0628 0.066 Uiso 0.8707(17) 1 calc PR B 1 C73 C 0.4242(6) 0.3665(4) -0.00127(19) 0.0661(18) Uani 0.8707(17) 1 d P B 1 H73 H 0.3456 0.3859 0.0125 0.079 Uiso 0.8707(17) 1 calc PR B 1 C74 C 0.5250(5) 0.3352(4) 0.02411(16) 0.0453(13) Uani 0.8707(17) 1 d P B 1 H74 H 0.5163 0.3346 0.0553 0.054 Uiso 0.8707(17) 1 calc PR B 1 S4 S 0.92107(13) 0.05336(9) -0.05425(4) 0.0450(3) Uani 0.8707(17) 1 d P B 1 S5 S 0.76634(14) 0.06473(8) 0.07349(5) 0.0193(3) Uani 0.8707(17) 1 d P B 1 S6 S 0.46695(12) -0.12147(8) 0.12743(4) 0.0353(3) Uani 0.8707(17) 1 d P B 1 C75 C 0.8888(4) 0.3811(3) 0.04802(12) 0.0305(8) Uani 1 1 d . . . C76 C 0.8318(4) 0.4625(3) 0.05770(14) 0.0417(10) Uani 1 1 d . . . H76 H 0.7367 0.4634 0.0541 0.050 Uiso 1 1 calc R . . C77 C 0.9134(5) 0.5439(3) 0.07277(17) 0.0557(12) Uani 1 1 d . . . H77 H 0.8734 0.5997 0.0796 0.067 Uiso 1 1 calc R . . C78 C 1.0509(5) 0.5437(3) 0.07771(16) 0.0567(13) Uani 1 1 d . . . H78 H 1.1058 0.5989 0.0884 0.068 Uiso 1 1 calc R . . C79 C 1.1084(5) 0.4638(4) 0.06723(15) 0.0525(12) Uani 1 1 d . . . H79 H 1.2038 0.4641 0.0701 0.063 Uiso 1 1 calc R . . C80 C 1.0294(4) 0.3819(3) 0.05245(13) 0.0412(10) Uani 1 1 d . . . H80 H 1.0708 0.3266 0.0454 0.049 Uiso 1 1 calc R . . C81 C 0.6476(3) 0.2002(2) 0.21997(11) 0.0242(7) Uani 1 1 d . . . C82 C 0.5221(3) 0.2329(2) 0.21392(12) 0.0305(8) Uani 1 1 d . . . H82 H 0.4758 0.2213 0.1853 0.037 Uiso 1 1 calc R . . C83 C 0.4643(4) 0.2822(3) 0.24931(12) 0.0341(9) Uani 1 1 d . . . H83 H 0.3786 0.3040 0.2448 0.041 Uiso 1 1 calc R . . C84 C 0.5305(4) 0.2998(2) 0.29111(12) 0.0330(9) Uani 1 1 d . . . H84 H 0.4903 0.3333 0.3154 0.040 Uiso 1 1 calc R . . C85 C 0.6551(4) 0.2686(3) 0.29750(12) 0.0347(9) Uani 1 1 d . . . H85 H 0.7016 0.2813 0.3261 0.042 Uiso 1 1 calc R . . C86 C 0.7129(4) 0.2185(2) 0.26229(11) 0.0280(8) Uani 1 1 d . . . H86 H 0.7983 0.1965 0.2672 0.034 Uiso 1 1 calc R . . C87 C 0.8754(3) 0.0964(2) 0.18929(11) 0.0239(7) Uani 1 1 d . . . C88 C 0.9798(3) 0.1584(3) 0.21069(11) 0.0271(8) Uani 1 1 d . . . H88 H 0.9639 0.2204 0.2199 0.032 Uiso 1 1 calc R . . C89 C 1.1070(4) 0.1300(3) 0.21863(12) 0.0346(9) Uani 1 1 d . . . H89 H 1.1770 0.1723 0.2337 0.042 Uiso 1 1 calc R . . C90 C 1.1319(4) 0.0406(3) 0.20463(13) 0.0395(10) Uani 1 1 d . . . H90 H 1.2194 0.0218 0.2094 0.047 Uiso 1 1 calc R . . C91 C 1.0293(4) -0.0212(3) 0.18378(13) 0.0387(10) Uani 1 1 d . . . H91 H 1.0462 -0.0830 0.1745 0.046 Uiso 1 1 calc R . . C92 C 0.9012(4) 0.0058(3) 0.17622(12) 0.0312(8) Uani 1 1 d . . . H92 H 0.8310 -0.0377 0.1621 0.037 Uiso 1 1 calc R . . N1 N 0.7264(3) -0.31354(18) 0.34756(9) 0.0221(6) Uani 1 1 d . A . N2 N 0.5248(3) -0.23065(19) 0.38076(9) 0.0238(6) Uani 1 1 d . A . N3 N 0.7323(3) 0.34110(18) 0.14099(9) 0.0212(6) Uani 1 1 d . B . N4 N 0.9435(3) 0.25114(18) 0.12508(8) 0.0203(6) Uani 1 1 d . B . F1 F 1.0853(3) 0.4493(2) 0.27993(10) 0.0869(11) Uani 1 1 d . . . F2 F 1.1706(3) 0.3440(3) 0.35934(12) 0.0954(12) Uani 1 1 d . . . F3 F 1.2829(2) 0.43203(17) 0.31514(10) 0.0595(7) Uani 1 1 d . . . F4 F 1.1111(3) 0.48578(19) 0.35370(11) 0.0795(10) Uani 1 1 d . . . F5 F 0.9757(3) 0.3616(2) 0.32503(11) 0.0732(9) Uani 1 1 d . . . F6 F 1.1447(3) 0.30864(19) 0.28530(12) 0.0813(10) Uani 1 1 d . . . F7 F 1.2646(3) 0.7083(2) 0.16230(12) 0.0823(10) Uani 1 1 d . . . F8 F 1.3534(3) 0.5656(2) 0.22451(10) 0.0763(9) Uani 1 1 d . . . F9 F 1.4635(2) 0.66890(18) 0.18715(10) 0.0654(8) Uani 1 1 d . . . F10 F 1.3087(3) 0.7144(2) 0.23554(10) 0.0775(9) Uani 1 1 d . . . F11 F 1.1546(2) 0.60561(18) 0.19895(11) 0.0698(9) Uani 1 1 d . . . F12 F 1.3111(3) 0.55991(17) 0.15159(9) 0.0576(7) Uani 1 1 d . . . S1 S 0.98094(11) 0.15392(7) 0.38530(4) 0.0392(3) Uani 0.9421(15) 1 d P A 1 S2 S 0.70993(9) -0.05631(6) 0.43533(3) 0.0227(2) Uani 0.9421(15) 1 d P A 1 S3 S 0.59939(14) -0.08707(8) 0.56522(4) 0.0530(4) Uani 0.9421(15) 1 d P A 1 Ru1 Ru 0.72906(3) -0.192175(18) 0.391231(9) 0.02006(7) Uani 1 1 d . . . Ru2 Ru 0.74286(2) 0.210948(18) 0.106660(9) 0.01838(7) Uani 1 1 d . . . P1 P 0.73662(8) -0.10049(6) 0.33247(3) 0.02161(18) Uani 1 1 d . A . P2 P 0.72410(9) -0.27481(6) 0.45451(3) 0.0254(2) Uani 1 1 d . A . P3 P 0.77866(9) 0.27319(6) 0.03799(3) 0.02427(19) Uani 1 1 d . B . P4 P 0.71566(8) 0.13620(6) 0.17113(3) 0.02040(18) Uani 1 1 d . B . P5 P 1.12821(10) 0.39730(7) 0.32003(4) 0.0374(2) Uani 1 1 d . . . P6 P 1.30939(10) 0.63707(7) 0.19378(4) 0.0353(2) Uani 1 1 d . . . Cl1 Cl 0.97067(9) -0.15702(7) 0.39777(4) 0.0302(2) Uani 0.9421(15) 1 d P A 1 Cl2 Cl 0.50040(13) 0.17748(9) 0.09241(5) 0.0274(3) Uani 0.8707(17) 1 d P B 1 S4B S 0.3903(9) 0.2928(6) -0.0317(3) 0.047(2) Uiso 0.1293(17) 1 d P B 2 S5B S 0.5300(10) 0.1790(7) 0.0812(3) 0.023(3) Uiso 0.1293(17) 1 d PD B 2 C47B C 0.504(3) 0.376(2) -0.0457(11) 0.030(8) Uiso 0.1293(17) 1 d PD B 2 H47B H 0.4883 0.4134 -0.0685 0.036 Uiso 0.1293(17) 1 calc PR B 2 C48B C 0.622(2) 0.3835(15) -0.0198(9) 0.038(7) Uiso 0.1293(17) 1 d PD B 2 H48B H 0.6883 0.4348 -0.0177 0.045 Uiso 0.1293(17) 1 calc PR B 2 C49B C 0.6372(3) 0.3053(2) 0.00423(12) 0.0287(8) Uani 0.1293(17) 1 d PD B 2 C50B C 0.511(2) 0.2558(14) 0.0036(9) 0.030(6) Uiso 0.1293(17) 1 d PD B 2 C51B C 0.473(2) 0.1778(13) 0.0266(8) 0.029(6) Uiso 0.1293(17) 1 d PD B 2 C52B C 0.395(3) 0.0972(14) 0.0127(7) 0.038(7) Uiso 0.1293(17) 1 d PD B 2 H52B H 0.3445 0.0845 -0.0152 0.046 Uiso 0.1293(17) 1 calc PR B 2 C53B C 0.396(3) 0.0350(14) 0.0443(7) 0.035(7) Uiso 0.1293(17) 1 d PD B 2 H53B H 0.3503 -0.0249 0.0383 0.042 Uiso 0.1293(17) 1 calc PR B 2 C54B C 0.468(2) 0.0656(15) 0.0845(6) 0.025(6) Uiso 0.1293(17) 1 d PD B 2 C55B C 0.505(2) 0.0228(18) 0.1234(6) 0.033(7) Uiso 0.1293(17) 1 d PD B 2 C56B C 0.6007(3) 0.0311(2) 0.16198(11) 0.0254(7) Uani 0.1293(17) 1 d PD B 2 C57B C 0.520(5) 0.005(4) 0.1970(9) 0.007(8) Uiso 0.1293(17) 1 d PDU B 2 H57B H 0.5266 0.0366 0.2268 0.008 Uiso 0.1293(17) 1 calc PR B 2 C58B C 0.433(4) -0.070(3) 0.1826(14) 0.009(8) Uiso 0.1293(17) 1 d PDU B 2 H58B H 0.4027 -0.1147 0.2011 0.011 Uiso 0.1293(17) 1 calc PR B 2 S6B S 0.3867(7) -0.0759(5) 0.1288(2) 0.0311(18) Uiso 0.1293(17) 1 d P B 2 C69B C 0.8754(17) 0.2316(13) -0.0099(5) 0.012(6) Uiso 0.1293(17) 1 d PG B 2 C70B C 0.8387(16) 0.2361(13) -0.0545(6) 0.036(7) Uiso 0.1293(17) 1 d PG B 2 H70B H 0.7579 0.2615 -0.0620 0.044 Uiso 0.1293(17) 1 calc PR B 2 C71B C 0.9203(19) 0.2032(15) -0.0882(5) 0.039(7) Uiso 0.1293(17) 1 d PG B 2 H71B H 0.8953 0.2063 -0.1186 0.047 Uiso 0.1293(17) 1 calc PR B 2 C72B C 1.0385(18) 0.1660(15) -0.0772(6) 0.038(9) Uiso 0.1293(17) 1 d PG B 2 H72B H 1.0943 0.1435 -0.1002 0.046 Uiso 0.1293(17) 1 calc PR B 2 C73B C 1.0752(16) 0.1615(15) -0.0327(6) 0.039(7) Uiso 0.1293(17) 1 d PG B 2 H73B H 1.1560 0.1361 -0.0252 0.047 Uiso 0.1293(17) 1 calc PR B 2 C74B C 0.9936(19) 0.1943(14) 0.0010(5) 0.044(8) Uiso 0.1293(17) 1 d PG B 2 H74B H 1.0186 0.1913 0.0315 0.053 Uiso 0.1293(17) 1 calc PR B 2 Cl2B Cl 0.7977(10) 0.0731(8) 0.0636(4) 0.029(3) Uiso 0.1293(17) 1 d P B 2 C41B C 0.622(4) -0.235(4) 0.5068(12) 0.0328(10) Uani 0.0579(15) 1 d PG A 2 C42B C 0.676(3) -0.233(3) 0.5502(14) 0.020(12) Uiso 0.0579(15) 1 d PG A 2 H42B H 0.7667 -0.2472 0.5550 0.024 Uiso 0.0579(15) 1 calc PR A 2 C43B C 0.599(4) -0.210(3) 0.5865(11) 0.04(2) Uiso 0.0579(15) 1 d PG A 2 H43B H 0.6356 -0.2087 0.6162 0.050 Uiso 0.0579(15) 1 calc PR A 2 C44B C 0.467(4) -0.190(4) 0.5794(14) 0.042(19) Uiso 0.0579(15) 1 d PG A 2 H44B H 0.4134 -0.1741 0.6043 0.050 Uiso 0.0579(15) 1 calc PR A 2 C45B C 0.412(4) -0.192(4) 0.5360(16) 0.07(3) Uiso 0.0579(15) 1 d PG A 2 H45B H 0.3223 -0.1780 0.5312 0.089 Uiso 0.0579(15) 1 calc PR A 2 C46B C 0.490(5) -0.215(4) 0.4997(12) 0.034(15) Uiso 0.0579(15) 1 d PG A 2 H46B H 0.4533 -0.2164 0.4700 0.040 Uiso 0.0579(15) 1 calc PR A 2 S1B S 1.079(2) 0.1050(14) 0.3755(7) 0.047(5) Uiso 0.0579(15) 1 d P A 2 S2B S 0.951(8) -0.167(3) 0.4132(17) 0.25(5) Uiso 0.0579(15) 1 d PD A 2 S3B S 1.113(2) -0.2928(16) 0.5181(7) 0.058(6) Uiso 0.0579(15) 1 d PD A 2 C1B C 1.002(7) 0.103(4) 0.3223(19) 0.007(13) Uiso 0.0579(15) 1 d PDU A 2 H1B H 1.0401 0.1358 0.2998 0.008 Uiso 0.0579(15) 1 calc PR A 2 C2B C 0.882(6) 0.050(6) 0.317(2) 0.015(16) Uiso 0.0579(15) 1 d PDU A 2 H2B H 0.8150 0.0526 0.2939 0.018 Uiso 0.0579(15) 1 calc PR A 2 C3B C 0.868(6) -0.011(6) 0.350(3) 0.0231(10) Uani 0.0579(15) 1 d PD A 2 C4B C 0.983(5) -0.005(3) 0.3781(14) 0.027(13) Uiso 0.0579(15) 1 d PD A 2 C5B C 1.010(4) -0.054(2) 0.4154(12) 0.015(11) Uiso 0.0579(15) 1 d PD A 2 C6B C 1.092(5) -0.028(2) 0.4535(12) 0.020(12) Uiso 0.0579(15) 1 d PD A 2 H6B H 1.1386 0.0320 0.4610 0.024 Uiso 0.0579(15) 1 calc PR A 2 C7B C 1.101(7) -0.100(3) 0.481(2) 0.07(3) Uiso 0.0579(15) 1 d PD A 2 H7B H 1.1603 -0.0948 0.5063 0.083 Uiso 0.0579(15) 1 calc PR A 2 C8B C 1.014(4) -0.176(2) 0.4657(13) 0.016(11) Uiso 0.0579(15) 1 d PD A 2 C9B C 0.987(3) -0.259(3) 0.4862(17) 0.033(15) Uiso 0.0579(15) 1 d PD A 2 C10B C 0.865(3) -0.309(4) 0.491(2) 0.0284(10) Uiso 0.0579(15) 1 d PD A 2 C11B C 0.885(3) -0.387(3) 0.5127(17) 0.020 Uiso 0.0579(15) 1 d PD A 2 H11B H 0.8136 -0.4310 0.5178 0.024 Uiso 0.0579(15) 1 calc PR A 2 C12B C 1.017(4) -0.391(3) 0.525(3) 0.0529(14) Uiso 0.0579(15) 1 d PD A 2 H12B H 1.0511 -0.4417 0.5370 0.063 Uiso 0.0579(15) 1 calc PR A 2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C1 0.037(3) 0.024(3) 0.038(3) 0.007(2) 0.0026(19) -0.003(2) C2 0.029(3) 0.026(2) 0.034(3) 0.0077(18) 0.003(2) -0.002(2) C3 0.022(2) 0.020(3) 0.027(2) 0.0045(16) -0.0017(16) -0.0005(18) C4 0.0246(19) 0.0187(18) 0.032(2) 0.0032(15) -0.0039(15) -0.0037(15) C5 0.028(2) 0.0193(19) 0.031(2) -0.0001(15) -0.0025(16) -0.0018(16) C6 0.036(2) 0.029(2) 0.037(2) -0.0038(18) -0.0054(18) -0.0038(18) C7 0.040(2) 0.039(2) 0.026(2) -0.0045(17) -0.0034(17) 0.009(2) C8 0.035(2) 0.0237(19) 0.0217(18) -0.0015(15) -0.0015(15) 0.0083(17) C9 0.038(2) 0.033(2) 0.026(2) 0.0012(16) 0.0078(17) 0.0092(18) C10 0.041(2) 0.031(2) 0.029(2) 0.0050(17) 0.0054(17) 0.010(2) C11 0.073(3) 0.035(3) 0.041(3) 0.008(2) 0.022(2) 0.002(2) C12 0.095(4) 0.049(3) 0.048(3) 0.007(3) 0.040(3) 0.006(3) C13 0.0263(19) 0.032(2) 0.036(2) 0.0027(16) 0.0041(16) 0.0080(16) C14 0.043(2) 0.031(2) 0.043(2) 0.0028(17) 0.0117(19) 0.0120(19) C15 0.056(3) 0.026(2) 0.035(2) -0.0003(16) 0.0100(19) 0.0008(19) C16 0.040(2) 0.027(2) 0.029(2) 0.0004(16) -0.0014(16) -0.0068(17) C17 0.0286(18) 0.0216(18) 0.0219(17) 0.0064(14) -0.0010(14) 0.0016(15) C18 0.0258(18) 0.0220(18) 0.0261(18) 0.0060(14) -0.0019(14) -0.0036(15) C19 0.027(2) 0.032(2) 0.046(2) 0.0035(18) -0.0056(17) -0.0068(17) C20 0.0211(19) 0.046(3) 0.062(3) 0.005(2) -0.0020(19) -0.0044(18) C21 0.0218(19) 0.045(3) 0.066(3) 0.001(2) 0.0093(19) 0.0081(18) C22 0.0263(19) 0.033(2) 0.047(2) 0.0014(18) 0.0058(17) 0.0098(17) C23 0.0247(18) 0.0194(17) 0.0290(18) 0.0026(14) 0.0027(14) -0.0019(14) C24 0.027(2) 0.044(2) 0.033(2) 0.0020(17) 0.0013(16) -0.0003(17) C25 0.028(2) 0.045(2) 0.046(2) -0.0003(19) 0.0104(18) 0.0033(18) C26 0.043(2) 0.032(2) 0.038(2) -0.0082(17) 0.0143(18) -0.0052(18) C27 0.038(2) 0.038(2) 0.034(2) -0.0081(17) -0.0001(17) -0.0089(18) C28 0.0282(19) 0.030(2) 0.033(2) 0.0001(16) 0.0004(16) -0.0020(16) C29 0.0221(17) 0.0261(18) 0.0241(17) 0.0084(14) -0.0002(14) 0.0024(14) C30 0.031(2) 0.029(2) 0.0301(19) 0.0049(15) 0.0019(15) 0.0048(16) C31 0.041(2) 0.037(2) 0.035(2) 0.0059(17) 0.0014(17) 0.0153(19) C32 0.034(2) 0.052(3) 0.033(2) 0.0098(19) -0.0017(17) 0.016(2) C33 0.0241(19) 0.050(3) 0.038(2) 0.0093(19) -0.0067(16) -0.0021(18) C34 0.0278(19) 0.032(2) 0.033(2) 0.0075(16) -0.0034(16) 0.0000(16) C35 0.038(2) 0.028(2) 0.0270(19) 0.0104(15) -0.0006(16) 0.0047(17) C36 0.048(2) 0.027(2) 0.034(2) 0.0065(16) -0.0058(18) 0.0066(18) C37 0.069(3) 0.032(2) 0.039(2) 0.0037(18) -0.013(2) 0.006(2) C38 0.070(3) 0.038(2) 0.038(2) 0.011(2) -0.009(2) -0.008(2) C39 0.045(3) 0.050(3) 0.056(3) 0.014(2) -0.002(2) -0.011(2) C40 0.040(2) 0.041(2) 0.049(3) 0.011(2) 0.007(2) 0.006(2) C42 0.047(3) 0.062(3) 0.047(3) 0.026(2) 0.004(2) 0.022(2) C43 0.043(3) 0.086(4) 0.086(4) 0.041(3) 0.005(3) 0.035(3) C44 0.055(3) 0.067(4) 0.078(4) 0.030(3) -0.030(3) 0.015(3) C46 0.056(3) 0.041(3) 0.029(2) 0.0012(19) -0.010(2) 0.016(2) C47 0.060(3) 0.059(4) 0.040(3) 0.005(2) 0.029(3) 0.016(3) C48 0.046(3) 0.043(3) 0.029(2) 0.009(2) 0.015(2) 0.014(2) C49 0.029(2) 0.031(3) 0.023(2) 0.006(2) 0.0064(17) 0.012(2) C50 0.027(2) 0.033(2) 0.0197(19) -0.0032(16) 0.0045(16) 0.0142(18) C51 0.029(2) 0.029(2) 0.022(2) -0.0037(16) 0.0005(16) 0.0120(18) C52 0.040(3) 0.031(2) 0.026(2) -0.0147(18) -0.0060(19) 0.004(2) C53 0.033(2) 0.032(2) 0.035(2) -0.0074(19) -0.0045(19) -0.007(2) C54 0.023(2) 0.018(2) 0.031(2) -0.0042(16) -0.0025(16) 0.0015(16) C55 0.0194(19) 0.018(2) 0.036(2) 0.0014(16) 0.0000(17) -0.0028(16) C56 0.0198(17) 0.0249(18) 0.0291(19) -0.0010(14) 0.0005(14) -0.0034(14) C57 0.044(4) 0.028(5) 0.039(3) 0.006(2) -0.006(2) -0.007(4) C58 0.033(4) 0.026(3) 0.046(3) 0.008(3) 0.002(3) -0.001(3) C59 0.0278(19) 0.028(2) 0.036(2) -0.0015(16) 0.0096(16) 0.0043(16) C60 0.047(2) 0.029(2) 0.049(2) -0.0018(18) 0.015(2) 0.0139(19) C61 0.064(3) 0.021(2) 0.043(2) -0.0063(17) 0.013(2) 0.002(2) C62 0.042(2) 0.0244(19) 0.033(2) -0.0031(16) 0.0014(17) -0.0066(17) C63 0.0301(19) 0.0227(18) 0.0210(17) 0.0002(14) 0.0006(14) -0.0038(15) C64 0.0218(17) 0.0288(19) 0.0195(16) 0.0070(14) 0.0008(13) -0.0049(15) C65 0.028(2) 0.038(2) 0.033(2) 0.0101(17) -0.0058(16) -0.0133(17) C66 0.0158(18) 0.059(3) 0.044(2) 0.018(2) -0.0099(16) -0.0118(18) C67 0.0155(17) 0.061(3) 0.041(2) 0.018(2) 0.0043(16) 0.0068(18) C68 0.0210(17) 0.039(2) 0.0259(18) 0.0053(16) 0.0033(14) 0.0076(16) C69 0.0282(19) 0.0284(19) 0.0292(19) 0.0043(15) -0.0052(15) 0.0034(16) C70 0.035(2) 0.036(3) 0.033(2) 0.0052(19) -0.0033(19) 0.006(2) C71 0.058(3) 0.042(3) 0.033(3) 0.004(2) -0.010(2) 0.009(3) C72 0.053(4) 0.061(4) 0.053(4) 0.006(3) -0.019(3) 0.030(3) C73 0.056(3) 0.096(5) 0.057(4) 0.015(3) 0.005(3) 0.055(3) C74 0.041(3) 0.066(3) 0.034(3) 0.008(2) 0.002(2) 0.028(3) S4 0.0590(8) 0.0442(7) 0.0335(6) -0.0039(5) 0.0207(6) 0.0199(6) S5 0.0200(6) 0.0181(6) 0.0184(6) -0.0030(4) 0.0012(5) 0.0025(5) S6 0.0344(6) 0.0259(6) 0.0408(6) -0.0020(5) -0.0001(5) -0.0129(5) C75 0.0280(19) 0.039(2) 0.0248(18) 0.0093(16) 0.0022(15) -0.0001(17) C76 0.041(2) 0.039(2) 0.046(2) 0.0148(19) -0.0058(19) -0.0045(19) C77 0.061(3) 0.037(3) 0.068(3) 0.019(2) -0.007(3) -0.007(2) C78 0.064(3) 0.050(3) 0.054(3) 0.026(2) -0.015(2) -0.030(3) C79 0.040(2) 0.072(3) 0.046(3) 0.022(2) 0.000(2) -0.014(2) C80 0.036(2) 0.053(3) 0.034(2) 0.0095(19) 0.0019(17) -0.006(2) C81 0.0230(17) 0.0207(17) 0.0266(18) -0.0016(14) 0.0041(14) -0.0038(14) C82 0.0224(18) 0.038(2) 0.0290(19) -0.0038(16) 0.0006(15) 0.0027(16) C83 0.0264(19) 0.041(2) 0.035(2) 0.0001(17) 0.0069(16) 0.0067(17) C84 0.039(2) 0.031(2) 0.0280(19) -0.0058(15) 0.0111(16) 0.0060(17) C85 0.042(2) 0.035(2) 0.0245(19) -0.0044(16) 0.0003(16) 0.0030(18) C86 0.0256(18) 0.0274(19) 0.0295(19) -0.0005(15) 0.0003(15) 0.0021(15) C87 0.0211(17) 0.0268(19) 0.0243(17) 0.0045(14) 0.0043(14) 0.0023(14) C88 0.0247(18) 0.031(2) 0.0257(18) 0.0056(15) 0.0011(14) 0.0018(15) C89 0.0244(19) 0.052(3) 0.0273(19) 0.0101(18) -0.0024(15) -0.0005(18) C90 0.028(2) 0.059(3) 0.036(2) 0.013(2) -0.0006(17) 0.016(2) C91 0.044(2) 0.037(2) 0.038(2) 0.0067(18) 0.0042(18) 0.018(2) C92 0.030(2) 0.033(2) 0.031(2) 0.0043(16) 0.0041(16) 0.0035(17) N1 0.0196(14) 0.0207(15) 0.0262(15) 0.0057(12) -0.0011(11) -0.0001(12) N2 0.0193(14) 0.0222(15) 0.0307(16) 0.0080(12) 0.0003(12) -0.0001(12) N3 0.0224(14) 0.0197(14) 0.0208(14) -0.0021(11) 0.0058(11) 0.0039(12) N4 0.0166(13) 0.0261(15) 0.0176(13) 0.0025(11) 0.0013(11) -0.0001(12) F1 0.083(2) 0.125(3) 0.068(2) 0.042(2) 0.0158(17) 0.047(2) F2 0.070(2) 0.121(3) 0.109(3) 0.069(2) -0.0035(19) 0.007(2) F3 0.0381(14) 0.0458(15) 0.093(2) 0.0062(14) 0.0132(13) -0.0063(12) F4 0.072(2) 0.0599(18) 0.094(2) -0.0324(16) 0.0222(17) -0.0076(15) F5 0.0362(14) 0.072(2) 0.104(2) -0.0037(17) 0.0150(15) -0.0148(14) F6 0.0610(18) 0.0543(18) 0.116(3) -0.0330(17) 0.0241(17) -0.0063(15) F7 0.080(2) 0.0566(19) 0.116(3) 0.0351(18) -0.0110(19) 0.0120(16) F8 0.087(2) 0.085(2) 0.067(2) 0.0290(17) 0.0068(16) 0.0332(18) F9 0.0313(13) 0.0591(17) 0.097(2) -0.0129(15) 0.0061(13) -0.0110(12) F10 0.0561(17) 0.076(2) 0.085(2) -0.0412(17) -0.0022(15) 0.0068(15) F11 0.0322(14) 0.0462(16) 0.124(3) -0.0082(16) 0.0125(15) -0.0078(12) F12 0.0560(16) 0.0513(16) 0.0570(16) -0.0175(12) -0.0070(13) 0.0014(13) S1 0.0429(6) 0.0287(6) 0.0412(6) 0.0021(4) -0.0027(5) -0.0155(5) S2 0.0224(5) 0.0194(5) 0.0249(5) -0.0008(3) -0.0041(4) 0.0023(4) S3 0.0824(9) 0.0389(7) 0.0395(7) -0.0002(5) 0.0297(6) 0.0115(6) Ru1 0.01662(13) 0.01935(14) 0.02381(14) 0.00074(11) -0.00053(10) 0.00352(11) Ru2 0.01372(13) 0.01931(14) 0.02022(13) -0.00467(10) -0.00087(10) 0.00313(10) P1 0.0179(4) 0.0203(4) 0.0255(4) 0.0020(3) -0.0011(3) -0.0017(3) P2 0.0286(5) 0.0244(5) 0.0241(5) 0.0026(4) 0.0012(4) 0.0084(4) P3 0.0204(4) 0.0308(5) 0.0214(4) -0.0009(4) 0.0011(3) 0.0077(4) P4 0.0160(4) 0.0198(4) 0.0231(4) -0.0032(3) 0.0002(3) -0.0016(3) P5 0.0311(5) 0.0300(5) 0.0490(6) 0.0008(5) 0.0033(5) -0.0032(4) P6 0.0262(5) 0.0274(5) 0.0484(6) -0.0040(4) -0.0045(4) -0.0019(4) Cl1 0.0171(4) 0.0328(5) 0.0388(5) 0.0005(4) -0.0074(4) 0.0031(4) Cl2 0.0152(6) 0.0327(7) 0.0308(7) -0.0072(5) -0.0029(5) 0.0023(5) C49B 0.0282(19) 0.0284(19) 0.0292(19) 0.0043(15) -0.0052(15) 0.0034(16) C56B 0.0198(17) 0.0249(18) 0.0291(19) -0.0010(14) 0.0005(14) -0.0034(14) C41B 0.041(2) 0.031(2) 0.029(2) 0.0050(17) 0.0054(17) 0.010(2) C3B 0.022(2) 0.020(3) 0.027(2) 0.0045(16) -0.0017(16) -0.0005(18) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag C1 C2 1.366(6) . ? C1 S1 1.695(5) . ? C1 H1 0.9500 . ? C2 C3 1.433(6) . ? C2 H2 0.9500 . ? C3 C4 1.390(6) . ? C3 P1 1.821(4) . ? C4 C5 1.443(5) . ? C4 S1 1.731(4) . ? C5 C6 1.367(5) . ? C5 S2 1.756(4) . ? C6 C7 1.426(6) . ? C6 H6 0.9500 . ? C7 C8 1.360(5) . ? C7 H7 0.9500 . ? C8 C9 1.448(5) . ? C8 S2 1.738(4) . ? C9 C10 1.388(6) . ? C9 S3 1.727(4) . ? C10 C11 1.428(6) . ? C10 P2 1.822(4) . ? C11 C12 1.348(6) . ? C11 H11 0.9500 . ? C12 S3 1.708(6) . ? C12 H12 0.9500 . ? C13 N1 1.346(4) . ? C13 C14 1.380(5) . ? C13 H13 0.9500 . ? C14 C15 1.377(6) . ? C14 H14 0.9500 . ? C15 C16 1.372(5) . ? C15 H15 0.9500 . ? C16 C17 1.395(5) . ? C16 H16 0.9500 . ? C17 N1 1.360(4) . ? C17 C18 1.455(5) . ? C18 N2 1.368(4) . ? C18 C19 1.392(5) . ? C19 C20 1.386(5) . ? C19 H19 0.9500 . ? C20 C21 1.383(6) . ? C20 H20 0.9500 . ? C21 C22 1.382(5) . ? C21 H21 0.9500 . ? C22 N2 1.342(4) . ? C22 H22 0.9500 . ? C23 C28 1.385(5) . ? C23 C24 1.398(5) . ? C23 P1 1.830(3) . ? C24 C25 1.379(5) . ? C24 H24 0.9500 . ? C25 C26 1.375(6) . ? C25 H25 0.9500 . ? C26 C27 1.371(5) . ? C26 H26 0.9500 . ? C27 C28 1.396(5) . ? C27 H27 0.9500 . ? C28 H28 0.9500 . ? C29 C30 1.398(5) . ? C29 C34 1.398(5) . ? C29 P1 1.833(3) . ? C30 C31 1.384(5) . ? C30 H30 0.9500 . ? C31 C32 1.381(6) . ? C31 H31 0.9500 . ? C32 C33 1.373(6) . ? C32 H32 0.9500 . ? C33 C34 1.385(5) . ? C33 H33 0.9500 . ? C34 H34 0.9500 . ? C35 C36 1.392(5) . ? C35 C40 1.394(5) . ? C35 P2 1.836(4) . ? C36 C37 1.387(6) . ? C36 H36 0.9500 . ? C37 C38 1.362(6) . ? C37 H37 0.9500 . ? C38 C39 1.376(6) . ? C38 H38 0.9500 . ? C39 C40 1.397(6) . ? C39 H39 0.9500 . ? C40 H40 0.9500 . ? C41 C42 1.380(6) . ? C41 C46 1.385(5) . ? C41 P2 1.831(4) . ? C42 C43 1.386(6) . ? C42 H42 0.9500 . ? C43 C44 1.387(7) . ? C43 H43 0.9500 . ? C44 C45 1.360(7) . ? C44 H44 0.9500 . ? C45 C46 1.375(6) . ? C45 H45 0.9500 . ? C46 H46 0.9500 . ? C47 C48 1.362(6) . ? C47 S4 1.697(6) . ? C47 H47 0.9500 . ? C48 C49 1.434(6) . ? C48 H48 0.9500 . ? C49 C50 1.379(6) . ? C49 P3 1.837(4) . ? C50 C51 1.447(6) . ? C50 S4 1.728(4) . ? C51 C52 1.364(6) . ? C51 S5 1.753(4) . ? C52 C53 1.416(6) . ? C52 H52 0.9500 . ? C53 C54 1.360(5) . ? C53 H53 0.9500 . ? C54 C55 1.447(5) . ? C54 S5 1.748(4) . ? C55 C56 1.385(5) . ? C55 S6 1.735(4) . ? C56 C57 1.408(6) . ? C56 P4 1.824(3) . ? C57 C58 1.355(6) . ? C57 H57 0.9500 . ? C58 S6 1.673(8) . ? C58 H58 0.9500 . ? C59 N3 1.344(4) . ? C59 C60 1.376(5) . ? C59 H59 0.9500 . ? C60 C61 1.381(6) . ? C60 H60 0.9500 . ? C61 C62 1.379(5) . ? C61 H61 0.9500 . ? C62 C63 1.390(5) . ? C62 H62 0.9500 . ? C63 N3 1.364(4) . ? C63 C64 1.466(5) . ? C64 N4 1.368(4) . ? C64 C65 1.392(5) . ? C65 C66 1.374(5) . ? C65 H65 0.9500 . ? C66 C67 1.377(6) . ? C66 H66 0.9500 . ? C67 C68 1.382(5) . ? C67 H67 0.9500 . ? C68 N4 1.349(4) . ? C68 H68 0.9500 . ? C69 C74 1.370(5) . ? C69 C70 1.393(5) . ? C69 P3 1.838(3) . ? C70 C71 1.390(6) . ? C70 H70 0.9500 . ? C71 C72 1.370(8) . ? C71 H71 0.9500 . ? C72 C73 1.364(8) . ? C72 H72 0.9500 . ? C73 C74 1.387(6) . ? C73 H73 0.9500 . ? C74 H74 0.9500 . ? S5 Ru2 2.2915(12) . ? C75 C76 1.377(5) . ? C75 C80 1.400(5) . ? C75 P3 1.832(4) . ? C76 C77 1.398(6) . ? C76 H76 0.9500 . ? C77 C78 1.370(6) . ? C77 H77 0.9500 . ? C78 C79 1.362(7) . ? C78 H78 0.9500 . ? C79 C80 1.390(6) . ? C79 H79 0.9500 . ? C80 H80 0.9500 . ? C81 C82 1.394(5) . ? C81 C86 1.390(5) . ? C81 P4 1.829(3) . ? C82 C83 1.386(5) . ? C82 H82 0.9500 . ? C83 C84 1.380(5) . ? C83 H83 0.9500 . ? C84 C85 1.378(5) . ? C84 H84 0.9500 . ? C85 C86 1.386(5) . ? C85 H85 0.9500 . ? C86 H86 0.9500 . ? C87 C92 1.394(5) . ? C87 C88 1.395(5) . ? C87 P4 1.833(3) . ? C88 C89 1.392(5) . ? C88 H88 0.9500 . ? C89 C90 1.378(6) . ? C89 H89 0.9500 . ? C90 C91 1.377(6) . ? C90 H90 0.9500 . ? C91 C92 1.389(5) . ? C91 H91 0.9500 . ? C92 H92 0.9500 . ? N1 Ru1 2.075(3) . ? N2 Ru1 2.061(3) . ? N3 Ru2 2.071(3) . ? N4 Ru2 2.063(3) . ? F1 P5 1.581(3) . ? F2 P5 1.572(3) . ? F3 P5 1.596(3) . ? F4 P5 1.571(3) . ? F5 P5 1.581(3) . ? F6 P5 1.589(3) . ? F7 P6 1.588(3) . ? F8 P6 1.573(3) . ? F9 P6 1.591(3) . ? F10 P6 1.584(3) . ? F11 P6 1.588(3) . ? F12 P6 1.592(2) . ? S2 Ru1 2.2820(9) . ? Ru1 S2B 2.27(7) . ? Ru1 P1 2.3675(10) . ? Ru1 P2 2.3968(10) . ? Ru1 Cl1 2.4079(10) . ? Ru2 S5B 2.211(10) . ? Ru2 P4 2.3720(10) . ? Ru2 Cl2B 2.384(11) . ? Ru2 P3 2.4005(10) . ? Ru2 Cl2 2.4279(13) . ? P1 C3B 1.78(6) . ? P2 C10B 1.88(3) . ? P2 C41B 1.96(3) . ? P3 C69B 1.837(13) . ? S4B C47B 1.71(3) . ? S4B C50B 1.75(2) . ? S5B C51B 1.71(2) . ? S5B C54B 1.75(2) . ? C47B C48B 1.370(19) . ? C47B H47B 0.9500 . ? C48B H48B 0.9500 . ? C50B C51B 1.450(17) . ? C51B C52B 1.370(13) . ? C52B C53B 1.408(13) . ? C52B H52B 0.9500 . ? C53B C54B 1.382(17) . ? C53B H53B 0.9500 . ? C54B C55B 1.456(17) . ? C55B S6B 1.82(3) . ? C57B C58B 1.359(18) . ? C57B H57B 0.9500 . ? C58B S6B 1.66(4) . ? C58B H58B 0.9500 . ? C69B C70B 1.3900 . ? C69B C74B 1.3900 . ? C70B C71B 1.3900 . ? C70B H70B 0.9500 . ? C71B C72B 1.3900 . ? C71B H71B 0.9500 . ? C72B C73B 1.3900 . ? C72B H72B 0.9500 . ? C73B C74B 1.3900 . ? C73B H73B 0.9500 . ? C74B H74B 0.9500 . ? C41B C42B 1.3900 . ? C41B C46B 1.3900 . ? C42B C43B 1.3900 . ? C42B H42B 0.9500 . ? C43B C44B 1.3900 . ? C43B H43B 0.9500 . ? C44B C45B 1.3900 . ? C44B H44B 0.9500 . ? C45B C46B 1.3900 . ? C45B H45B 0.9500 . ? C46B H46B 0.9500 . ? S1B C1B 1.74(6) . ? S1B C4B 1.82(5) . ? S2B C8B 1.70(2) . ? S2B C5B 1.71(2) . ? S3B C9B 1.703(18) . ? S3B C12B 1.705(19) . ? C1B C2B 1.37(2) . ? C1B H1B 0.9500 . ? C2B C3B 1.430(19) . ? C2B H2B 0.9500 . ? C3B C4B 1.39(2) . ? C4B C5B 1.444(19) . ? C5B C6B 1.37(2) . ? C6B C7B 1.43(2) . ? C6B H6B 0.9500 . ? C7B C8B 1.37(2) . ? C7B H7B 0.9500 . ? C8B C9B 1.450(18) . ? C9B C10B 1.387(19) . ? C10B C11B 1.430(19) . ? C11B C12B 1.37(2) . ? C11B H11B 0.9500 . ? C12B H12B 0.9500 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C2 C1 S1 112.5(3) . . ? C2 C1 H1 123.7 . . ? S1 C1 H1 123.7 . . ? C1 C2 C3 112.5(5) . . ? C1 C2 H2 123.8 . . ? C3 C2 H2 123.8 . . ? C4 C3 C2 111.9(4) . . ? C4 C3 P1 125.4(3) . . ? C2 C3 P1 122.8(4) . . ? C3 C4 C5 130.3(3) . . ? C3 C4 S1 110.7(3) . . ? C5 C4 S1 119.0(3) . . ? C6 C5 C4 130.2(4) . . ? C6 C5 S2 108.7(3) . . ? C4 C5 S2 121.0(3) . . ? C5 C6 C7 114.0(4) . . ? C5 C6 H6 123.0 . . ? C7 C6 H6 123.0 . . ? C8 C7 C6 114.0(4) . . ? C8 C7 H7 123.0 . . ? C6 C7 H7 123.0 . . ? C7 C8 C9 132.5(4) . . ? C7 C8 S2 109.5(3) . . ? C9 C8 S2 117.8(3) . . ? C10 C9 C8 129.1(3) . . ? C10 C9 S3 111.4(3) . . ? C8 C9 S3 119.5(3) . . ? C9 C10 C11 111.0(4) . . ? C9 C10 P2 123.2(3) . . ? C11 C10 P2 125.4(3) . . ? C12 C11 C10 113.6(4) . . ? C12 C11 H11 123.2 . . ? C10 C11 H11 123.2 . . ? C11 C12 S3 112.3(4) . . ? C11 C12 H12 123.9 . . ? S3 C12 H12 123.9 . . ? N1 C13 C14 121.8(4) . . ? N1 C13 H13 119.1 . . ? C14 C13 H13 119.1 . . ? C15 C14 C13 119.5(4) . . ? C15 C14 H14 120.3 . . ? C13 C14 H14 120.3 . . ? C16 C15 C14 119.5(4) . . ? C16 C15 H15 120.2 . . ? C14 C15 H15 120.2 . . ? C15 C16 C17 119.1(4) . . ? C15 C16 H16 120.4 . . ? C17 C16 H16 120.4 . . ? N1 C17 C16 121.2(3) . . ? N1 C17 C18 114.8(3) . . ? C16 C17 C18 123.9(3) . . ? N2 C18 C19 121.2(3) . . ? N2 C18 C17 115.2(3) . . ? C19 C18 C17 123.5(3) . . ? C20 C19 C18 119.6(4) . . ? C20 C19 H19 120.2 . . ? C18 C19 H19 120.2 . . ? C21 C20 C19 118.9(4) . . ? C21 C20 H20 120.6 . . ? C19 C20 H20 120.6 . . ? C22 C21 C20 119.1(4) . . ? C22 C21 H21 120.5 . . ? C20 C21 H21 120.5 . . ? N2 C22 C21 123.0(4) . . ? N2 C22 H22 118.5 . . ? C21 C22 H22 118.5 . . ? C28 C23 C24 118.3(3) . . ? C28 C23 P1 123.5(3) . . ? C24 C23 P1 118.1(3) . . ? C25 C24 C23 120.8(4) . . ? C25 C24 H24 119.6 . . ? C23 C24 H24 119.6 . . ? C26 C25 C24 120.4(4) . . ? C26 C25 H25 119.8 . . ? C24 C25 H25 119.8 . . ? C27 C26 C25 119.8(4) . . ? C27 C26 H26 120.1 . . ? C25 C26 H26 120.1 . . ? C26 C27 C28 120.3(4) . . ? C26 C27 H27 119.9 . . ? C28 C27 H27 119.9 . . ? C23 C28 C27 120.5(3) . . ? C23 C28 H28 119.8 . . ? C27 C28 H28 119.8 . . ? C30 C29 C34 118.0(3) . . ? C30 C29 P1 121.6(3) . . ? C34 C29 P1 120.2(3) . . ? C31 C30 C29 120.9(4) . . ? C31 C30 H30 119.5 . . ? C29 C30 H30 119.5 . . ? C30 C31 C32 120.0(4) . . ? C30 C31 H31 120.0 . . ? C32 C31 H31 120.0 . . ? C33 C32 C31 119.9(4) . . ? C33 C32 H32 120.0 . . ? C31 C32 H32 120.0 . . ? C32 C33 C34 120.5(4) . . ? C32 C33 H33 119.7 . . ? C34 C33 H33 119.7 . . ? C33 C34 C29 120.5(4) . . ? C33 C34 H34 119.7 . . ? C29 C34 H34 119.7 . . ? C36 C35 C40 118.6(4) . . ? C36 C35 P2 118.7(3) . . ? C40 C35 P2 122.2(3) . . ? C37 C36 C35 120.7(4) . . ? C37 C36 H36 119.7 . . ? C35 C36 H36 119.7 . . ? C38 C37 C36 120.4(4) . . ? C38 C37 H37 119.8 . . ? C36 C37 H37 119.8 . . ? C37 C38 C39 120.1(4) . . ? C37 C38 H38 119.9 . . ? C39 C38 H38 119.9 . . ? C38 C39 C40 120.4(4) . . ? C38 C39 H39 119.8 . . ? C40 C39 H39 119.8 . . ? C35 C40 C39 119.8(4) . . ? C35 C40 H40 120.1 . . ? C39 C40 H40 120.1 . . ? C42 C41 C46 118.4(4) . . ? C42 C41 P2 119.5(3) . . ? C46 C41 P2 121.6(3) . . ? C41 C42 C43 120.5(4) . . ? C41 C42 H42 119.8 . . ? C43 C42 H42 119.8 . . ? C42 C43 C44 119.9(5) . . ? C42 C43 H43 120.1 . . ? C44 C43 H43 120.1 . . ? C45 C44 C43 119.8(4) . . ? C45 C44 H44 120.1 . . ? C43 C44 H44 120.1 . . ? C44 C45 C46 120.2(5) . . ? C44 C45 H45 119.9 . . ? C46 C45 H45 119.9 . . ? C45 C46 C41 121.2(4) . . ? C45 C46 H46 119.4 . . ? C41 C46 H46 119.4 . . ? C48 C47 S4 112.5(4) . . ? C48 C47 H47 123.8 . . ? S4 C47 H47 123.8 . . ? C47 C48 C49 112.8(4) . . ? C47 C48 H48 123.6 . . ? C49 C48 H48 123.6 . . ? C50 C49 C48 111.2(4) . . ? C50 C49 P3 124.2(3) . . ? C48 C49 P3 124.2(4) . . ? C49 C50 C51 128.7(3) . . ? C49 C50 S4 111.7(3) . . ? C51 C50 S4 119.5(3) . . ? C52 C51 C50 132.7(4) . . ? C52 C51 S5 109.3(3) . . ? C50 C51 S5 117.8(3) . . ? C51 C52 C53 113.6(4) . . ? C51 C52 H52 123.2 . . ? C53 C52 H52 123.2 . . ? C54 C53 C52 114.6(4) . . ? C54 C53 H53 122.7 . . ? C52 C53 H53 122.7 . . ? C53 C54 C55 130.6(4) . . ? C53 C54 S5 109.1(3) . . ? C55 C54 S5 120.3(3) . . ? C56 C55 C54 130.0(3) . . ? C56 C55 S6 110.9(3) . . ? C54 C55 S6 119.0(3) . . ? C55 C56 C57 110.3(4) . . ? C55 C56 P4 125.1(3) . . ? C57 C56 P4 124.3(4) . . ? C58 C57 C56 114.5(5) . . ? C58 C57 H57 122.7 . . ? C56 C57 H57 122.7 . . ? C57 C58 S6 111.9(4) . . ? C57 C58 H58 124.1 . . ? S6 C58 H58 124.1 . . ? N3 C59 C60 123.3(4) . . ? N3 C59 H59 118.4 . . ? C60 C59 H59 118.4 . . ? C61 C60 C59 118.6(4) . . ? C61 C60 H60 120.7 . . ? C59 C60 H60 120.7 . . ? C60 C61 C62 119.3(3) . . ? C60 C61 H61 120.4 . . ? C62 C61 H61 120.4 . . ? C61 C62 C63 119.7(4) . . ? C61 C62 H62 120.1 . . ? C63 C62 H62 120.1 . . ? N3 C63 C62 120.9(3) . . ? N3 C63 C64 114.6(3) . . ? C62 C63 C64 124.4(3) . . ? N4 C64 C65 121.3(3) . . ? N4 C64 C63 115.1(3) . . ? C65 C64 C63 123.5(3) . . ? C66 C65 C64 119.4(4) . . ? C66 C65 H65 120.3 . . ? C64 C65 H65 120.3 . . ? C65 C66 C67 119.6(3) . . ? C65 C66 H66 120.2 . . ? C67 C66 H66 120.2 . . ? C68 C67 C66 119.0(3) . . ? C68 C67 H67 120.5 . . ? C66 C67 H67 120.5 . . ? N4 C68 C67 122.7(4) . . ? N4 C68 H68 118.7 . . ? C67 C68 H68 118.7 . . ? C74 C69 C70 119.4(4) . . ? C74 C69 P3 120.8(3) . . ? C70 C69 P3 119.6(3) . . ? C71 C70 C69 120.0(4) . . ? C71 C70 H70 120.0 . . ? C69 C70 H70 120.0 . . ? C72 C71 C70 119.7(5) . . ? C72 C71 H71 120.2 . . ? C70 C71 H71 120.2 . . ? C71 C72 C73 120.4(5) . . ? C71 C72 H72 119.8 . . ? C73 C72 H72 119.8 . . ? C72 C73 C74 120.4(5) . . ? C72 C73 H73 119.8 . . ? C74 C73 H73 119.8 . . ? C69 C74 C73 120.1(4) . . ? C69 C74 H74 119.9 . . ? C73 C74 H74 119.9 . . ? C47 S4 C50 91.8(2) . . ? C54 S5 C51 92.48(19) . . ? C54 S5 Ru2 117.01(14) . . ? C51 S5 Ru2 117.16(14) . . ? C58 S6 C55 92.1(2) . . ? C76 C75 C80 118.9(4) . . ? C76 C75 P3 119.1(3) . . ? C80 C75 P3 121.4(3) . . ? C75 C76 C77 120.2(4) . . ? C75 C76 H76 119.9 . . ? C77 C76 H76 119.9 . . ? C78 C77 C76 120.4(5) . . ? C78 C77 H77 119.8 . . ? C76 C77 H77 119.8 . . ? C79 C78 C77 119.7(4) . . ? C79 C78 H78 120.1 . . ? C77 C78 H78 120.1 . . ? C78 C79 C80 121.0(4) . . ? C78 C79 H79 119.5 . . ? C80 C79 H79 119.5 . . ? C79 C80 C75 119.7(4) . . ? C79 C80 H80 120.1 . . ? C75 C80 H80 120.1 . . ? C82 C81 C86 118.3(3) . . ? C82 C81 P4 117.3(3) . . ? C86 C81 P4 124.4(3) . . ? C83 C82 C81 120.6(3) . . ? C83 C82 H82 119.7 . . ? C81 C82 H82 119.7 . . ? C84 C83 C82 120.3(3) . . ? C84 C83 H83 119.8 . . ? C82 C83 H83 119.8 . . ? C85 C84 C83 119.7(3) . . ? C85 C84 H84 120.2 . . ? C83 C84 H84 120.2 . . ? C84 C85 C86 120.2(3) . . ? C84 C85 H85 119.9 . . ? C86 C85 H85 119.9 . . ? C85 C86 C81 120.9(3) . . ? C85 C86 H86 119.6 . . ? C81 C86 H86 119.6 . . ? C92 C87 C88 118.6(3) . . ? C92 C87 P4 119.9(3) . . ? C88 C87 P4 120.8(3) . . ? C89 C88 C87 120.5(3) . . ? C89 C88 H88 119.8 . . ? C87 C88 H88 119.8 . . ? C90 C89 C88 120.3(4) . . ? C90 C89 H89 119.9 . . ? C88 C89 H89 119.9 . . ? C91 C90 C89 119.7(3) . . ? C91 C90 H90 120.1 . . ? C89 C90 H90 120.1 . . ? C90 C91 C92 120.7(4) . . ? C90 C91 H91 119.7 . . ? C92 C91 H91 119.7 . . ? C91 C92 C87 120.2(4) . . ? C91 C92 H92 119.9 . . ? C87 C92 H92 119.9 . . ? C13 N1 C17 118.8(3) . . ? C13 N1 Ru1 125.3(2) . . ? C17 N1 Ru1 115.8(2) . . ? C22 N2 C18 118.2(3) . . ? C22 N2 Ru1 126.1(2) . . ? C18 N2 Ru1 115.8(2) . . ? C59 N3 C63 118.2(3) . . ? C59 N3 Ru2 125.8(2) . . ? C63 N3 Ru2 115.9(2) . . ? C68 N4 C64 118.0(3) . . ? C68 N4 Ru2 126.2(2) . . ? C64 N4 Ru2 115.7(2) . . ? C1 S1 C4 92.4(2) . . ? C8 S2 C5 92.99(18) . . ? C8 S2 Ru1 117.61(12) . . ? C5 S2 Ru1 116.73(13) . . ? C12 S3 C9 91.7(2) . . ? N2 Ru1 N1 78.29(11) . . ? N2 Ru1 S2 96.28(8) . . ? N1 Ru1 S2 173.64(8) . . ? N2 Ru1 S2B 169.0(11) . . ? N1 Ru1 S2B 100.8(17) . . ? S2 Ru1 S2B 85.2(17) . . ? N2 Ru1 P1 93.85(8) . . ? N1 Ru1 P1 93.06(8) . . ? S2 Ru1 P1 83.94(3) . . ? S2B Ru1 P1 97.1(11) . . ? N2 Ru1 P2 87.57(8) . . ? N1 Ru1 P2 91.10(8) . . ? S2 Ru1 P2 91.98(3) . . ? S2B Ru1 P2 81.5(12) . . ? P1 Ru1 P2 175.80(3) . . ? N2 Ru1 Cl1 174.91(8) . . ? N1 Ru1 Cl1 96.78(8) . . ? S2 Ru1 Cl1 88.56(3) . . ? S2B Ru1 Cl1 12.9(14) . . ? P1 Ru1 Cl1 85.08(4) . . ? P2 Ru1 Cl1 93.86(4) . . ? N4 Ru2 N3 78.48(10) . . ? N4 Ru2 S5B 173.4(3) . . ? N3 Ru2 S5B 99.6(3) . . ? N4 Ru2 S5 98.17(8) . . ? N3 Ru2 S5 175.22(8) . . ? S5B Ru2 S5 84.1(3) . . ? N4 Ru2 P4 91.42(8) . . ? N3 Ru2 P4 94.29(8) . . ? S5B Ru2 P4 95.0(3) . . ? S5 Ru2 P4 82.32(4) . . ? N4 Ru2 Cl2B 91.7(3) . . ? N3 Ru2 Cl2B 168.7(3) . . ? S5B Ru2 Cl2B 89.5(4) . . ? S5 Ru2 Cl2B 11.1(2) . . ? P4 Ru2 Cl2B 91.4(2) . . ? N4 Ru2 P3 87.99(8) . . ? N3 Ru2 P3 91.04(8) . . ? S5B Ru2 P3 85.8(3) . . ? S5 Ru2 P3 92.26(4) . . ? P4 Ru2 P3 174.41(3) . . ? Cl2B Ru2 P3 83.0(2) . . ? N4 Ru2 Cl2 173.03(8) . . ? N3 Ru2 Cl2 95.04(8) . . ? S5B Ru2 Cl2 10.0(2) . . ? S5 Ru2 Cl2 88.14(5) . . ? P4 Ru2 Cl2 86.45(4) . . ? Cl2B Ru2 Cl2 95.0(3) . . ? P3 Ru2 Cl2 94.77(4) . . ? C3B P1 C3 12(2) . . ? C3B P1 C23 102(4) . . ? C3 P1 C23 103.4(2) . . ? C3B P1 C29 113(3) . . ? C3 P1 C29 101.76(16) . . ? C23 P1 C29 106.79(15) . . ? C3B P1 Ru1 105.0(15) . . ? C3 P1 Ru1 113.99(14) . . ? C23 P1 Ru1 115.10(11) . . ? C29 P1 Ru1 114.36(11) . . ? C10 P2 C41 103.46(19) . . ? C10 P2 C35 105.71(18) . . ? C41 P2 C35 100.83(18) . . ? C10 P2 C10B 93(2) . . ? C41 P2 C10B 12(2) . . ? C35 P2 C10B 99.4(14) . . ? C10 P2 C41B 12.1(16) . . ? C41 P2 C41B 103.5(13) . . ? C35 P2 C41B 93.9(15) . . ? C10B P2 C41B 92(3) . . ? C10 P2 Ru1 112.65(13) . . ? C41 P2 Ru1 121.08(13) . . ? C35 P2 Ru1 111.50(11) . . ? C10B P2 Ru1 131.2(14) . . ? C41B P2 Ru1 121.1(14) . . ? C69B P3 C75 90.9(6) . . ? C69B P3 C69 95.6(6) . . ? C75 P3 C69 101.64(16) . . ? C69B P3 C49 18.8(6) . . ? C75 P3 C49 105.52(19) . . ? C69 P3 C49 103.73(18) . . ? C69B P3 Ru2 129.7(6) . . ? C75 P3 Ru2 110.96(11) . . ? C69 P3 Ru2 121.35(12) . . ? C49 P3 Ru2 112.10(15) . . ? C56 P4 C81 102.02(15) . . ? C56 P4 C87 103.14(16) . . ? C81 P4 C87 107.96(15) . . ? C56 P4 Ru2 114.26(12) . . ? C81 P4 Ru2 117.43(12) . . ? C87 P4 Ru2 110.76(11) . . ? F4 P5 F2 91.6(2) . . ? F4 P5 F5 89.88(16) . . ? F2 P5 F5 89.25(18) . . ? F4 P5 F1 89.37(19) . . ? F2 P5 F1 179.0(2) . . ? F5 P5 F1 90.53(18) . . ? F4 P5 F6 179.1(2) . . ? F2 P5 F6 89.4(2) . . ? F5 P5 F6 90.10(16) . . ? F1 P5 F6 89.68(19) . . ? F4 P5 F3 90.61(15) . . ? F2 P5 F3 90.10(16) . . ? F5 P5 F3 179.20(18) . . ? F1 P5 F3 90.11(17) . . ? F6 P5 F3 89.42(15) . . ? F8 P6 F10 91.70(18) . . ? F8 P6 F11 90.86(17) . . ? F10 P6 F11 90.68(15) . . ? F8 P6 F7 179.35(19) . . ? F10 P6 F7 88.94(18) . . ? F11 P6 F7 89.01(17) . . ? F8 P6 F9 90.42(17) . . ? F10 P6 F9 90.29(15) . . ? F11 P6 F9 178.37(18) . . ? F7 P6 F9 89.70(17) . . ? F8 P6 F12 88.57(16) . . ? F10 P6 F12 179.45(19) . . ? F11 P6 F12 89.79(15) . . ? F7 P6 F12 90.80(17) . . ? F9 P6 F12 89.23(14) . . ? C47B S4B C50B 91.3(10) . . ? C51B S5B C54B 95.4(9) . . ? C51B S5B Ru2 125.0(9) . . ? C54B S5B Ru2 112.7(9) . . ? C48B C47B S4B 111.3(18) . . ? C48B C47B H47B 124.4 . . ? S4B C47B H47B 124.4 . . ? C47B C48B H48B 123.0 . . ? C51B C50B S4B 118.7(14) . . ? C52B C51B C50B 131.4(19) . . ? C52B C51B S5B 109.0(12) . . ? C50B C51B S5B 119.6(16) . . ? C51B C52B C53B 112.7(15) . . ? C51B C52B H52B 123.6 . . ? C53B C52B H52B 123.6 . . ? C54B C53B C52B 116.7(16) . . ? C54B C53B H53B 121.6 . . ? C52B C53B H53B 121.6 . . ? C53B C54B C55B 134(2) . . ? C53B C54B S5B 105.5(12) . . ? C55B C54B S5B 119.9(16) . . ? C54B C55B S6B 110.9(14) . . ? C58B C57B H57B 124.3 . . ? C57B C58B S6B 112(2) . . ? C57B C58B H58B 124.2 . . ? S6B C58B H58B 124.2 . . ? C58B S6B C55B 91.1(11) . . ? C70B C69B C74B 120.0 . . ? C70B C69B P3 124.8(10) . . ? C74B C69B P3 115.2(10) . . ? C69B C70B C71B 120.0 . . ? C69B C70B H70B 120.0 . . ? C71B C70B H70B 120.0 . . ? C72B C71B C70B 120.0 . . ? C72B C71B H71B 120.0 . . ? C70B C71B H71B 120.0 . . ? C71B C72B C73B 120.0 . . ? C71B C72B H72B 120.0 . . ? C73B C72B H72B 120.0 . . ? C74B C73B C72B 120.0 . . ? C74B C73B H73B 120.0 . . ? C72B C73B H73B 120.0 . . ? C73B C74B C69B 120.0 . . ? C73B C74B H74B 120.0 . . ? C69B C74B H74B 120.0 . . ? C42B C41B C46B 120.0 . . ? C42B C41B P2 121(2) . . ? C46B C41B P2 118(2) . . ? C43B C42B C41B 120.0 . . ? C43B C42B H42B 120.0 . . ? C41B C42B H42B 120.0 . . ? C44B C43B C42B 120.0 . . ? C44B C43B H43B 120.0 . . ? C42B C43B H43B 120.0 . . ? C45B C44B C43B 120.0 . . ? C45B C44B H44B 120.0 . . ? C43B C44B H44B 120.0 . . ? C44B C45B C46B 120.0 . . ? C44B C45B H45B 120.0 . . ? C46B C45B H45B 120.0 . . ? C45B C46B C41B 120.0 . . ? C45B C46B H46B 120.0 . . ? C41B C46B H46B 120.0 . . ? C1B S1B C4B 88(2) . . ? C8B S2B C5B 94.3(18) . . ? C8B S2B Ru1 124(4) . . ? C5B S2B Ru1 111(4) . . ? C9B S3B C12B 91.7(12) . . ? C2B C1B S1B 112(3) . . ? C2B C1B H1B 124.4 . . ? S1B C1B H1B 124.0 . . ? C1B C2B C3B 112(2) . . ? C1B C2B H2B 123.7 . . ? C3B C2B H2B 124.0 . . ? C4B C3B C2B 112(2) . . ? C4B C3B P1 133(4) . . ? C2B C3B P1 110(4) . . ? C3B C4B C5B 130(3) . . ? C3B C4B S1B 108(3) . . ? C5B C4B S1B 119(3) . . ? C6B C5B C4B 130(3) . . ? C6B C5B S2B 109(2) . . ? C4B C5B S2B 120(3) . . ? C5B C6B C7B 113(2) . . ? C5B C6B H6B 123.8 . . ? C7B C6B H6B 123.6 . . ? C8B C7B C6B 113(2) . . ? C8B C7B H7B 123.2 . . ? C6B C7B H7B 123.3 . . ? C7B C8B C9B 129(3) . . ? C7B C8B S2B 109(2) . . ? C9B C8B S2B 122(3) . . ? C10B C9B C8B 129(3) . . ? C10B C9B S3B 111.4(15) . . ? C8B C9B S3B 118(2) . . ? C9B C10B C11B 110.5(16) . . ? C9B C10B P2 112(2) . . ? C11B C10B P2 135(2) . . ? C12B C11B C10B 112.8(16) . . ? C12B C11B H11B 123.6 . . ? C10B C11B H11B 123.6 . . ? C11B C12B S3B 111.1(16) . . ? C11B C12B H12B 124.5 . . ? S3B C12B H12B 124.5 . . ? 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 S1 C1 C2 C3 0.7(6) . . . . ? C1 C2 C3 C4 -0.9(6) . . . . ? C1 C2 C3 P1 178.4(3) . . . . ? C2 C3 C4 C5 -176.0(4) . . . . ? P1 C3 C4 C5 4.7(6) . . . . ? C2 C3 C4 S1 0.7(4) . . . . ? P1 C3 C4 S1 -178.6(2) . . . . ? C3 C4 C5 C6 165.0(4) . . . . ? S1 C4 C5 C6 -11.5(6) . . . . ? C3 C4 C5 S2 -11.5(6) . . . . ? S1 C4 C5 S2 172.0(2) . . . . ? C4 C5 C6 C7 -170.7(4) . . . . ? S2 C5 C6 C7 6.1(4) . . . . ? C5 C6 C7 C8 0.0(5) . . . . ? C6 C7 C8 C9 178.3(4) . . . . ? C6 C7 C8 S2 -6.2(4) . . . . ? C7 C8 C9 C10 -140.2(5) . . . . ? S2 C8 C9 C10 44.6(6) . . . . ? C7 C8 C9 S3 41.4(6) . . . . ? S2 C8 C9 S3 -133.8(3) . . . . ? C8 C9 C10 C11 -178.0(4) . . . . ? S3 C9 C10 C11 0.5(5) . . . . ? C8 C9 C10 P2 8.3(6) . . . . ? S3 C9 C10 P2 -173.2(2) . . . . ? C9 C10 C11 C12 -0.4(6) . . . . ? P2 C10 C11 C12 173.1(4) . . . . ? C10 C11 C12 S3 0.1(7) . . . . ? N1 C13 C14 C15 0.4(6) . . . . ? C13 C14 C15 C16 1.0(6) . . . . ? C14 C15 C16 C17 -1.2(6) . . . . ? C15 C16 C17 N1 0.2(5) . . . . ? C15 C16 C17 C18 -178.4(3) . . . . ? N1 C17 C18 N2 -2.1(4) . . . . ? C16 C17 C18 N2 176.5(3) . . . . ? N1 C17 C18 C19 178.2(3) . . . . ? C16 C17 C18 C19 -3.2(5) . . . . ? N2 C18 C19 C20 -1.7(6) . . . . ? C17 C18 C19 C20 178.0(4) . . . . ? C18 C19 C20 C21 0.0(6) . . . . ? C19 C20 C21 C22 1.3(7) . . . . ? C20 C21 C22 N2 -0.9(6) . . . . ? C28 C23 C24 C25 -1.0(6) . . . . ? P1 C23 C24 C25 175.8(3) . . . . ? C23 C24 C25 C26 0.7(6) . . . . ? C24 C25 C26 C27 0.1(6) . . . . ? C25 C26 C27 C28 -0.5(6) . . . . ? C24 C23 C28 C27 0.5(5) . . . . ? P1 C23 C28 C27 -176.0(3) . . . . ? C26 C27 C28 C23 0.2(6) . . . . ? C34 C29 C30 C31 0.5(5) . . . . ? P1 C29 C30 C31 -174.0(3) . . . . ? C29 C30 C31 C32 0.7(6) . . . . ? C30 C31 C32 C33 -1.5(6) . . . . ? C31 C32 C33 C34 1.1(6) . . . . ? C32 C33 C34 C29 0.1(6) . . . . ? C30 C29 C34 C33 -0.9(5) . . . . ? P1 C29 C34 C33 173.7(3) . . . . ? C40 C35 C36 C37 0.7(6) . . . . ? P2 C35 C36 C37 -171.3(3) . . . . ? C35 C36 C37 C38 -0.3(6) . . . . ? C36 C37 C38 C39 -0.6(6) . . . . ? C37 C38 C39 C40 1.2(7) . . . . ? C36 C35 C40 C39 -0.1(6) . . . . ? P2 C35 C40 C39 171.6(3) . . . . ? C38 C39 C40 C35 -0.8(6) . . . . ? C46 C41 C42 C43 -0.4(7) . . . . ? P2 C41 C42 C43 -172.8(4) . . . . ? C41 C42 C43 C44 -0.6(9) . . . . ? C42 C43 C44 C45 2.3(9) . . . . ? C43 C44 C45 C46 -2.8(9) . . . . ? C44 C45 C46 C41 1.8(8) . . . . ? C42 C41 C46 C45 -0.2(7) . . . . ? P2 C41 C46 C45 172.1(4) . . . . ? S4 C47 C48 C49 0.5(6) . . . . ? C47 C48 C49 C50 -0.5(6) . . . . ? C47 C48 C49 P3 -173.1(4) . . . . ? C48 C49 C50 C51 178.0(4) . . . . ? P3 C49 C50 C51 -9.5(6) . . . . ? C48 C49 C50 S4 0.3(5) . . . . ? P3 C49 C50 S4 172.9(2) . . . . ? C49 C50 C51 C52 142.6(5) . . . . ? S4 C50 C51 C52 -39.9(6) . . . . ? C49 C50 C51 S5 -44.0(5) . . . . ? S4 C50 C51 S5 133.5(3) . . . . ? C50 C51 C52 C53 -179.4(4) . . . . ? S5 C51 C52 C53 6.8(5) . . . . ? C51 C52 C53 C54 -0.1(6) . . . . ? C52 C53 C54 C55 172.5(4) . . . . ? C52 C53 C54 S5 -6.7(5) . . . . ? C53 C54 C55 C56 -167.0(4) . . . . ? S5 C54 C55 C56 12.1(6) . . . . ? C53 C54 C55 S6 9.2(6) . . . . ? S5 C54 C55 S6 -171.7(2) . . . . ? C54 C55 C56 C57 -178.4(6) . . . . ? S6 C55 C56 C57 5.2(7) . . . . ? C54 C55 C56 P4 -5.1(6) . . . . ? S6 C55 C56 P4 178.5(2) . . . . ? C55 C56 C57 C58 -4.9(11) . . . . ? P4 C56 C57 C58 -178.3(6) . . . . ? C56 C57 C58 S6 2.4(12) . . . . ? N3 C59 C60 C61 -1.0(6) . . . . ? C59 C60 C61 C62 0.3(6) . . . . ? C60 C61 C62 C63 0.6(6) . . . . ? C61 C62 C63 N3 -0.9(5) . . . . ? C61 C62 C63 C64 177.2(3) . . . . ? N3 C63 C64 N4 1.8(4) . . . . ? C62 C63 C64 N4 -176.4(3) . . . . ? N3 C63 C64 C65 180.0(3) . . . . ? C62 C63 C64 C65 1.8(5) . . . . ? N4 C64 C65 C66 2.2(5) . . . . ? C63 C64 C65 C66 -175.9(3) . . . . ? C64 C65 C66 C67 -1.3(6) . . . . ? C65 C66 C67 C68 -0.2(6) . . . . ? C66 C67 C68 N4 1.0(6) . . . . ? C74 C69 C70 C71 0.5(7) . . . . ? P3 C69 C70 C71 -174.1(3) . . . . ? C69 C70 C71 C72 0.5(8) . . . . ? C70 C71 C72 C73 -2.1(9) . . . . ? C71 C72 C73 C74 2.6(10) . . . . ? C70 C69 C74 C73 0.0(7) . . . . ? P3 C69 C74 C73 174.6(4) . . . . ? C72 C73 C74 C69 -1.5(9) . . . . ? C48 C47 S4 C50 -0.3(4) . . . . ? C49 C50 S4 C47 0.0(4) . . . . ? C51 C50 S4 C47 -177.9(4) . . . . ? C53 C54 S5 C51 8.9(3) . . . . ? C55 C54 S5 C51 -170.4(3) . . . . ? C53 C54 S5 Ru2 131.2(3) . . . . ? C55 C54 S5 Ru2 -48.0(3) . . . . ? C52 C51 S5 C54 -9.0(3) . . . . ? C50 C51 S5 C54 176.2(3) . . . . ? C52 C51 S5 Ru2 -131.2(3) . . . . ? C50 C51 S5 Ru2 53.9(3) . . . . ? C57 C58 S6 C55 0.6(8) . . . . ? C56 C55 S6 C58 -3.4(4) . . . . ? C54 C55 S6 C58 179.7(4) . . . . ? C80 C75 C76 C77 -1.6(6) . . . . ? P3 C75 C76 C77 169.3(3) . . . . ? C75 C76 C77 C78 0.5(7) . . . . ? C76 C77 C78 C79 1.0(7) . . . . ? C77 C78 C79 C80 -1.4(7) . . . . ? C78 C79 C80 C75 0.3(6) . . . . ? C76 C75 C80 C79 1.2(6) . . . . ? P3 C75 C80 C79 -169.5(3) . . . . ? C86 C81 C82 C83 -0.1(5) . . . . ? P4 C81 C82 C83 -179.8(3) . . . . ? C81 C82 C83 C84 0.1(6) . . . . ? C82 C83 C84 C85 0.4(6) . . . . ? C83 C84 C85 C86 -1.0(6) . . . . ? C84 C85 C86 C81 0.9(6) . . . . ? C82 C81 C86 C85 -0.4(5) . . . . ? P4 C81 C86 C85 179.2(3) . . . . ? C92 C87 C88 C89 0.2(5) . . . . ? P4 C87 C88 C89 -170.8(3) . . . . ? C87 C88 C89 C90 1.2(5) . . . . ? C88 C89 C90 C91 -1.7(6) . . . . ? C89 C90 C91 C92 0.7(6) . . . . ? C90 C91 C92 C87 0.7(6) . . . . ? C88 C87 C92 C91 -1.2(5) . . . . ? P4 C87 C92 C91 169.9(3) . . . . ? C14 C13 N1 C17 -1.4(5) . . . . ? C14 C13 N1 Ru1 176.9(3) . . . . ? C16 C17 N1 C13 1.1(5) . . . . ? C18 C17 N1 C13 179.8(3) . . . . ? C16 C17 N1 Ru1 -177.3(3) . . . . ? C18 C17 N1 Ru1 1.4(4) . . . . ? C21 C22 N2 C18 -0.8(6) . . . . ? C21 C22 N2 Ru1 179.8(3) . . . . ? C19 C18 N2 C22 2.1(5) . . . . ? C17 C18 N2 C22 -177.6(3) . . . . ? C19 C18 N2 Ru1 -178.4(3) . . . . ? C17 C18 N2 Ru1 1.9(4) . . . . ? C60 C59 N3 C63 0.7(5) . . . . ? C60 C59 N3 Ru2 -177.4(3) . . . . ? C62 C63 N3 C59 0.3(5) . . . . ? C64 C63 N3 C59 -178.0(3) . . . . ? C62 C63 N3 Ru2 178.6(3) . . . . ? C64 C63 N3 Ru2 0.3(4) . . . . ? C67 C68 N4 C64 -0.2(5) . . . . ? C67 C68 N4 Ru2 179.7(3) . . . . ? C65 C64 N4 C68 -1.4(5) . . . . ? C63 C64 N4 C68 176.8(3) . . . . ? C65 C64 N4 Ru2 178.7(3) . . . . ? C63 C64 N4 Ru2 -3.0(4) . . . . ? C2 C1 S1 C4 -0.2(4) . . . . ? C3 C4 S1 C1 -0.3(3) . . . . ? C5 C4 S1 C1 176.8(3) . . . . ? C7 C8 S2 C5 8.2(3) . . . . ? C9 C8 S2 C5 -175.5(3) . . . . ? C7 C8 S2 Ru1 130.6(2) . . . . ? C9 C8 S2 Ru1 -53.2(3) . . . . ? C6 C5 S2 C8 -8.1(3) . . . . ? C4 C5 S2 C8 169.0(3) . . . . ? C6 C5 S2 Ru1 -131.2(2) . . . . ? C4 C5 S2 Ru1 45.9(3) . . . . ? C11 C12 S3 C9 0.2(5) . . . . ? C10 C9 S3 C12 -0.4(4) . . . . ? C8 C9 S3 C12 178.3(4) . . . . ? C22 N2 Ru1 N1 178.5(3) . . . . ? C18 N2 Ru1 N1 -0.9(2) . . . . ? C22 N2 Ru1 S2 -4.8(3) . . . . ? C18 N2 Ru1 S2 175.7(2) . . . . ? C22 N2 Ru1 S2B 92(9) . . . . ? C18 N2 Ru1 S2B -87(9) . . . . ? C22 N2 Ru1 P1 -89.1(3) . . . . ? C18 N2 Ru1 P1 91.4(2) . . . . ? C22 N2 Ru1 P2 86.9(3) . . . . ? C18 N2 Ru1 P2 -92.5(2) . . . . ? C22 N2 Ru1 Cl1 -166.7(8) . . . . ? C18 N2 Ru1 Cl1 13.8(11) . . . . ? C13 N1 Ru1 N2 -178.6(3) . . . . ? C17 N1 Ru1 N2 -0.3(2) . . . . ? C13 N1 Ru1 S2 149.7(6) . . . . ? C17 N1 Ru1 S2 -32.0(9) . . . . ? C13 N1 Ru1 S2B -9.7(13) . . . . ? C17 N1 Ru1 S2B 168.6(12) . . . . ? C13 N1 Ru1 P1 88.1(3) . . . . ? C17 N1 Ru1 P1 -93.6(2) . . . . ? C13 N1 Ru1 P2 -91.3(3) . . . . ? C17 N1 Ru1 P2 87.0(2) . . . . ? C13 N1 Ru1 Cl1 2.7(3) . . . . ? C17 N1 Ru1 Cl1 -179.0(2) . . . . ? C8 S2 Ru1 N2 104.17(17) . . . . ? C5 S2 Ru1 N2 -146.61(16) . . . . ? C8 S2 Ru1 N1 135.3(7) . . . . ? C5 S2 Ru1 N1 -115.5(7) . . . . ? C8 S2 Ru1 S2B -64.9(12) . . . . ? C5 S2 Ru1 S2B 44.3(12) . . . . ? C8 S2 Ru1 P1 -162.61(15) . . . . ? C5 S2 Ru1 P1 -53.39(14) . . . . ? C8 S2 Ru1 P2 16.40(15) . . . . ? C5 S2 Ru1 P2 125.62(14) . . . . ? C8 S2 Ru1 Cl1 -77.41(15) . . . . ? C5 S2 Ru1 Cl1 31.81(14) . . . . ? C68 N4 Ru2 N3 -177.4(3) . . . . ? C64 N4 Ru2 N3 2.4(2) . . . . ? C68 N4 Ru2 S5B -104(2) . . . . ? C64 N4 Ru2 S5B 76(2) . . . . ? C68 N4 Ru2 S5 6.1(3) . . . . ? C64 N4 Ru2 S5 -174.1(2) . . . . ? C68 N4 Ru2 P4 88.5(3) . . . . ? C64 N4 Ru2 P4 -91.6(2) . . . . ? C68 N4 Ru2 Cl2B -3.0(4) . . . . ? C64 N4 Ru2 Cl2B 176.9(3) . . . . ? C68 N4 Ru2 P3 -85.9(3) . . . . ? C64 N4 Ru2 P3 93.9(2) . . . . ? C68 N4 Ru2 Cl2 160.6(6) . . . . ? C64 N4 Ru2 Cl2 -19.5(8) . . . . ? C59 N3 Ru2 N4 176.7(3) . . . . ? C63 N3 Ru2 N4 -1.5(2) . . . . ? C59 N3 Ru2 S5B 3.1(4) . . . . ? C63 N3 Ru2 S5B -175.1(3) . . . . ? C59 N3 Ru2 S5 -137.5(9) . . . . ? C63 N3 Ru2 S5 44.4(11) . . . . ? C59 N3 Ru2 P4 -92.7(3) . . . . ? C63 N3 Ru2 P4 89.1(2) . . . . ? C59 N3 Ru2 Cl2B 146.8(14) . . . . ? C63 N3 Ru2 Cl2B -31.4(15) . . . . ? C59 N3 Ru2 P3 89.0(3) . . . . ? C63 N3 Ru2 P3 -89.2(2) . . . . ? C59 N3 Ru2 Cl2 -5.9(3) . . . . ? C63 N3 Ru2 Cl2 175.9(2) . . . . ? C54 S5 Ru2 N4 145.83(17) . . . . ? C51 S5 Ru2 N4 -105.75(18) . . . . ? C54 S5 Ru2 N3 100.6(10) . . . . ? C51 S5 Ru2 N3 -151.0(10) . . . . ? C54 S5 Ru2 S5B -40.4(3) . . . . ? C51 S5 Ru2 S5B 68.0(3) . . . . ? C54 S5 Ru2 P4 55.48(16) . . . . ? C51 S5 Ru2 P4 163.91(17) . . . . ? C54 S5 Ru2 Cl2B -159.3(15) . . . . ? C51 S5 Ru2 Cl2B -50.9(15) . . . . ? C54 S5 Ru2 P3 -125.89(16) . . . . ? C51 S5 Ru2 P3 -17.46(17) . . . . ? C54 S5 Ru2 Cl2 -31.18(16) . . . . ? C51 S5 Ru2 Cl2 77.24(17) . . . . ? C4 C3 P1 C3B -73(17) . . . . ? C2 C3 P1 C3B 108(17) . . . . ? C4 C3 P1 C23 -156.0(3) . . . . ? C2 C3 P1 C23 24.7(4) . . . . ? C4 C3 P1 C29 93.3(3) . . . . ? C2 C3 P1 C29 -85.9(4) . . . . ? C4 C3 P1 Ru1 -30.3(4) . . . . ? C2 C3 P1 Ru1 150.4(3) . . . . ? C28 C23 P1 C3B -135.3(19) . . . . ? C24 C23 P1 C3B 48.2(19) . . . . ? C28 C23 P1 C3 -123.1(3) . . . . ? C24 C23 P1 C3 60.4(3) . . . . ? C28 C23 P1 C29 -16.2(3) . . . . ? C24 C23 P1 C29 167.3(3) . . . . ? C28 C23 P1 Ru1 111.9(3) . . . . ? C24 C23 P1 Ru1 -64.6(3) . . . . ? C30 C29 P1 C3B -8(3) . . . . ? C34 C29 P1 C3B 178(3) . . . . ? C30 C29 P1 C3 -10.6(3) . . . . ? C34 C29 P1 C3 175.0(3) . . . . ? C30 C29 P1 C23 -118.7(3) . . . . ? C34 C29 P1 C23 66.9(3) . . . . ? C30 C29 P1 Ru1 112.7(3) . . . . ? C34 C29 P1 Ru1 -61.6(3) . . . . ? N2 Ru1 P1 C3B 149(4) . . . . ? N1 Ru1 P1 C3B -132(4) . . . . ? S2 Ru1 P1 C3B 53(4) . . . . ? S2B Ru1 P1 C3B -31(4) . . . . ? P2 Ru1 P1 C3B 40(4) . . . . ? Cl1 Ru1 P1 C3B -36(4) . . . . ? N2 Ru1 P1 C3 140.90(19) . . . . ? N1 Ru1 P1 C3 -140.64(19) . . . . ? S2 Ru1 P1 C3 44.98(18) . . . . ? S2B Ru1 P1 C3 -39.3(18) . . . . ? P2 Ru1 P1 C3 31.3(5) . . . . ? Cl1 Ru1 P1 C3 -44.09(18) . . . . ? N2 Ru1 P1 C23 -99.82(14) . . . . ? N1 Ru1 P1 C23 -21.37(14) . . . . ? S2 Ru1 P1 C23 164.26(12) . . . . ? S2B Ru1 P1 C23 79.9(17) . . . . ? P2 Ru1 P1 C23 150.6(4) . . . . ? Cl1 Ru1 P1 C23 75.19(12) . . . . ? N2 Ru1 P1 C29 24.39(15) . . . . ? N1 Ru1 P1 C29 102.85(14) . . . . ? S2 Ru1 P1 C29 -71.53(12) . . . . ? S2B Ru1 P1 C29 -155.9(17) . . . . ? P2 Ru1 P1 C29 -85.2(5) . . . . ? Cl1 Ru1 P1 C29 -160.60(13) . . . . ? C9 C10 P2 C41 91.2(4) . . . . ? C11 C10 P2 C41 -81.6(4) . . . . ? C9 C10 P2 C35 -163.2(4) . . . . ? C11 C10 P2 C35 23.9(5) . . . . ? C9 C10 P2 C10B 96.1(11) . . . . ? C11 C10 P2 C10B -76.7(11) . . . . ? C9 C10 P2 C41B -177(6) . . . . ? C11 C10 P2 C41B 10(6) . . . . ? C9 C10 P2 Ru1 -41.3(4) . . . . ? C11 C10 P2 Ru1 145.9(4) . . . . ? C42 C41 P2 C10 -159.7(4) . . . . ? C46 C41 P2 C10 28.1(4) . . . . ? C42 C41 P2 C35 91.0(4) . . . . ? C46 C41 P2 C35 -81.1(4) . . . . ? C42 C41 P2 C10B 175(8) . . . . ? C46 C41 P2 C10B 3(8) . . . . ? C42 C41 P2 C41B -172.2(16) . . . . ? C46 C41 P2 C41B 15.6(17) . . . . ? C42 C41 P2 Ru1 -32.4(4) . . . . ? C46 C41 P2 Ru1 155.5(3) . . . . ? C36 C35 P2 C10 -147.6(3) . . . . ? C40 C35 P2 C10 40.7(4) . . . . ? C36 C35 P2 C41 -40.1(3) . . . . ? C40 C35 P2 C41 148.2(3) . . . . ? C36 C35 P2 C10B -52(2) . . . . ? C40 C35 P2 C10B 136(2) . . . . ? C36 C35 P2 C41B -144.6(13) . . . . ? C40 C35 P2 C41B 43.7(13) . . . . ? C36 C35 P2 Ru1 89.7(3) . . . . ? C40 C35 P2 Ru1 -82.0(3) . . . . ? N2 Ru1 P2 C10 -74.81(17) . . . . ? N1 Ru1 P2 C10 -153.04(17) . . . . ? S2 Ru1 P2 C10 21.40(16) . . . . ? S2B Ru1 P2 C10 106.2(17) . . . . ? P1 Ru1 P2 C10 35.0(5) . . . . ? Cl1 Ru1 P2 C10 110.09(16) . . . . ? N2 Ru1 P2 C41 162.10(18) . . . . ? N1 Ru1 P2 C41 83.87(18) . . . . ? S2 Ru1 P2 C41 -101.69(16) . . . . ? S2B Ru1 P2 C41 -16.9(17) . . . . ? P1 Ru1 P2 C41 -88.1(5) . . . . ? Cl1 Ru1 P2 C41 -13.00(17) . . . . ? N2 Ru1 P2 C35 43.85(15) . . . . ? N1 Ru1 P2 C35 -34.38(15) . . . . ? S2 Ru1 P2 C35 140.06(13) . . . . ? S2B Ru1 P2 C35 -135.1(17) . . . . ? P1 Ru1 P2 C35 153.6(4) . . . . ? Cl1 Ru1 P2 C35 -131.25(13) . . . . ? N2 Ru1 P2 C10B 169(3) . . . . ? N1 Ru1 P2 C10B 91(3) . . . . ? S2 Ru1 P2 C10B -95(3) . . . . ? S2B Ru1 P2 C10B -10(3) . . . . ? P1 Ru1 P2 C10B -81(3) . . . . ? Cl1 Ru1 P2 C10B -6(3) . . . . ? N2 Ru1 P2 C41B -65.0(17) . . . . ? N1 Ru1 P2 C41B -143.2(17) . . . . ? S2 Ru1 P2 C41B 31.2(17) . . . . ? S2B Ru1 P2 C41B 116(2) . . . . ? P1 Ru1 P2 C41B 44.8(17) . . . . ? Cl1 Ru1 P2 C41B 119.9(17) . . . . ? C76 C75 P3 C69B 136.9(6) . . . . ? C80 C75 P3 C69B -52.5(6) . . . . ? C76 C75 P3 C69 40.9(3) . . . . ? C80 C75 P3 C69 -148.4(3) . . . . ? C76 C75 P3 C49 148.9(3) . . . . ? C80 C75 P3 C49 -40.4(3) . . . . ? C76 C75 P3 Ru2 -89.5(3) . . . . ? C80 C75 P3 Ru2 81.2(3) . . . . ? C74 C69 P3 C69B 174.6(7) . . . . ? C70 C69 P3 C69B -10.8(7) . . . . ? C74 C69 P3 C75 -93.2(4) . . . . ? C70 C69 P3 C75 81.3(3) . . . . ? C74 C69 P3 C49 157.4(4) . . . . ? C70 C69 P3 C49 -28.0(4) . . . . ? C74 C69 P3 Ru2 30.4(4) . . . . ? C70 C69 P3 Ru2 -155.1(3) . . . . ? C50 C49 P3 C69B -158(2) . . . . ? C48 C49 P3 C69B 14.1(18) . . . . ? C50 C49 P3 C75 162.2(3) . . . . ? C48 C49 P3 C75 -26.1(4) . . . . ? C50 C49 P3 C69 -91.3(4) . . . . ? C48 C49 P3 C69 80.3(4) . . . . ? C50 C49 P3 Ru2 41.3(4) . . . . ? C48 C49 P3 Ru2 -147.0(3) . . . . ? N4 Ru2 P3 C69B 70.2(8) . . . . ? N3 Ru2 P3 C69B 148.7(8) . . . . ? S5B Ru2 P3 C69B -111.8(8) . . . . ? S5 Ru2 P3 C69B -27.9(8) . . . . ? P4 Ru2 P3 C69B -13.8(9) . . . . ? Cl2B Ru2 P3 C69B -21.8(8) . . . . ? Cl2 Ru2 P3 C69B -116.2(8) . . . . ? N4 Ru2 P3 C75 -39.71(15) . . . . ? N3 Ru2 P3 C75 38.73(15) . . . . ? S5B Ru2 P3 C75 138.3(3) . . . . ? S5 Ru2 P3 C75 -137.81(13) . . . . ? P4 Ru2 P3 C75 -123.7(3) . . . . ? Cl2B Ru2 P3 C75 -131.7(3) . . . . ? Cl2 Ru2 P3 C75 133.87(13) . . . . ? N4 Ru2 P3 C69 -158.82(16) . . . . ? N3 Ru2 P3 C69 -80.38(16) . . . . ? S5B Ru2 P3 C69 19.1(3) . . . . ? S5 Ru2 P3 C69 103.09(14) . . . . ? P4 Ru2 P3 C69 117.2(3) . . . . ? Cl2B Ru2 P3 C69 109.2(3) . . . . ? Cl2 Ru2 P3 C69 14.77(14) . . . . ? N4 Ru2 P3 C49 77.99(17) . . . . ? N3 Ru2 P3 C49 156.43(17) . . . . ? S5B Ru2 P3 C49 -104.0(3) . . . . ? S5 Ru2 P3 C49 -20.11(16) . . . . ? P4 Ru2 P3 C49 -6.0(4) . . . . ? Cl2B Ru2 P3 C49 -14.0(3) . . . . ? Cl2 Ru2 P3 C49 -108.43(15) . . . . ? C55 C56 P4 C81 159.4(3) . . . . ? C57 C56 P4 C81 -28.1(7) . . . . ? C55 C56 P4 C87 -88.6(3) . . . . ? C57 C56 P4 C87 83.8(7) . . . . ? C55 C56 P4 Ru2 31.6(3) . . . . ? C57 C56 P4 Ru2 -155.9(7) . . . . ? C82 C81 P4 C56 -68.7(3) . . . . ? C86 C81 P4 C56 111.7(3) . . . . ? C82 C81 P4 C87 -176.9(3) . . . . ? C86 C81 P4 C87 3.5(3) . . . . ? C82 C81 P4 Ru2 57.1(3) . . . . ? C86 C81 P4 Ru2 -122.6(3) . . . . ? C92 C87 P4 C56 26.0(3) . . . . ? C88 C87 P4 C56 -163.2(3) . . . . ? C92 C87 P4 C81 133.4(3) . . . . ? C88 C87 P4 C81 -55.7(3) . . . . ? C92 C87 P4 Ru2 -96.7(3) . . . . ? C88 C87 P4 Ru2 74.2(3) . . . . ? N4 Ru2 P4 C56 -144.44(14) . . . . ? N3 Ru2 P4 C56 137.01(14) . . . . ? S5B Ru2 P4 C56 37.0(3) . . . . ? S5 Ru2 P4 C56 -46.39(12) . . . . ? Cl2B Ru2 P4 C56 -52.7(3) . . . . ? P3 Ru2 P4 C56 -60.6(4) . . . . ? Cl2 Ru2 P4 C56 42.21(12) . . . . ? N4 Ru2 P4 C81 96.14(14) . . . . ? N3 Ru2 P4 C81 17.58(14) . . . . ? S5B Ru2 P4 C81 -82.4(3) . . . . ? S5 Ru2 P4 C81 -165.81(13) . . . . ? Cl2B Ru2 P4 C81 -172.1(3) . . . . ? P3 Ru2 P4 C81 180(37) . . . . ? Cl2 Ru2 P4 C81 -77.21(13) . . . . ? N4 Ru2 P4 C87 -28.50(14) . . . . ? N3 Ru2 P4 C87 -107.05(14) . . . . ? S5B Ru2 P4 C87 152.9(3) . . . . ? S5 Ru2 P4 C87 69.55(12) . . . . ? Cl2B Ru2 P4 C87 63.3(3) . . . . ? P3 Ru2 P4 C87 55.4(4) . . . . ? Cl2 Ru2 P4 C87 158.15(12) . . . . ? N4 Ru2 S5B C51B 34(3) . . . . ? N3 Ru2 S5B C51B 106.2(10) . . . . ? S5 Ru2 S5B C51B -76.9(10) . . . . ? P4 Ru2 S5B C51B -158.6(10) . . . . ? Cl2B Ru2 S5B C51B -67.2(11) . . . . ? P3 Ru2 S5B C51B 15.8(10) . . . . ? Cl2 Ru2 S5B C51B 170(2) . . . . ? N4 Ru2 S5B C54B 149(2) . . . . ? N3 Ru2 S5B C54B -139.1(9) . . . . ? S5 Ru2 S5B C54B 37.8(9) . . . . ? P4 Ru2 S5B C54B -43.9(9) . . . . ? Cl2B Ru2 S5B C54B 47.5(9) . . . . ? P3 Ru2 S5B C54B 130.5(9) . . . . ? Cl2 Ru2 S5B C54B -75.4(18) . . . . ? C50B S4B C47B C48B -8(3) . . . . ? C47B S4B C50B C51B -178(2) . . . . ? S4B C50B C51B C52B 39(4) . . . . ? S4B C50B C51B S5B -140.0(18) . . . . ? C54B S5B C51B C52B 7(2) . . . . ? Ru2 S5B C51B C52B 129.9(18) . . . . ? C54B S5B C51B C50B -173(2) . . . . ? Ru2 S5B C51B C50B -51(2) . . . . ? C50B C51B C52B C53B 173(3) . . . . ? S5B C51B C52B C53B -7(3) . . . . ? C51B C52B C53B C54B 4(4) . . . . ? C52B C53B C54B C55B -173(3) . . . . ? C52B C53B C54B S5B 2(3) . . . . ? C51B S5B C54B C53B -5(2) . . . . ? Ru2 S5B C54B C53B -136.6(17) . . . . ? C51B S5B C54B C55B 171(2) . . . . ? Ru2 S5B C54B C55B 39(2) . . . . ? C53B C54B C55B S6B -26(4) . . . . ? S5B C54B C55B S6B 160.0(15) . . . . ? C57B C58B S6B C55B 6(4) . . . . ? C54B C55B S6B C58B -159(2) . . . . ? C75 P3 C69B C70B -97.8(12) . . . . ? C69 P3 C69B C70B 4.0(12) . . . . ? C49 P3 C69B C70B 121(3) . . . . ? Ru2 P3 C69B C70B 143.6(9) . . . . ? C75 P3 C69B C74B 81.6(10) . . . . ? C69 P3 C69B C74B -176.6(9) . . . . ? C49 P3 C69B C74B -59.9(18) . . . . ? Ru2 P3 C69B C74B -37.0(13) . . . . ? C74B C69B C70B C71B 0.0 . . . . ? P3 C69B C70B C71B 179.4(16) . . . . ? C69B C70B C71B C72B 0.0 . . . . ? C70B C71B C72B C73B 0.0 . . . . ? C71B C72B C73B C74B 0.0 . . . . ? C72B C73B C74B C69B 0.0 . . . . ? C70B C69B C74B C73B 0.0 . . . . ? P3 C69B C74B C73B -179.4(14) . . . . ? C10 P2 C41B C42B -88(7) . . . . ? C41 P2 C41B C42B 4(3) . . . . ? C35 P2 C41B C42B 106(3) . . . . ? C10B P2 C41B C42B 6(3) . . . . ? Ru1 P2 C41B C42B -136(2) . . . . ? C10 P2 C41B C46B 96(7) . . . . ? C41 P2 C41B C46B -172(2) . . . . ? C35 P2 C41B C46B -70(2) . . . . ? C10B P2 C41B C46B -170(3) . . . . ? Ru1 P2 C41B C46B 48(3) . . . . ? C46B C41B C42B C43B 0.0 . . . . ? P2 C41B C42B C43B -176(4) . . . . ? C41B C42B C43B C44B 0.0 . . . . ? C42B C43B C44B C45B 0.0 . . . . ? C43B C44B C45B C46B 0.0 . . . . ? C44B C45B C46B C41B 0.0 . . . . ? C42B C41B C46B C45B 0.0 . . . . ? P2 C41B C46B C45B 176(4) . . . . ? N2 Ru1 S2B C8B -26(12) . . . . ? N1 Ru1 S2B C8B -110(4) . . . . ? S2 Ru1 S2B C8B 72(4) . . . . ? P1 Ru1 S2B C8B 155(3) . . . . ? P2 Ru1 S2B C8B -21(3) . . . . ? Cl1 Ru1 S2B C8B 177(10) . . . . ? N2 Ru1 S2B C5B -138(7) . . . . ? N1 Ru1 S2B C5B 138(3) . . . . ? S2 Ru1 S2B C5B -40(3) . . . . ? P1 Ru1 S2B C5B 44(4) . . . . ? P2 Ru1 S2B C5B -132(4) . . . . ? Cl1 Ru1 S2B C5B 65(5) . . . . ? C4B S1B C1B C2B 24(6) . . . . ? S1B C1B C2B C3B -17(10) . . . . ? C1B C2B C3B C4B -3(13) . . . . ? C1B C2B C3B P1 -163(6) . . . . ? C3 P1 C3B C4B 166(27) . . . . ? C23 P1 C3B C4B -94(10) . . . . ? C29 P1 C3B C4B 152(9) . . . . ? Ru1 P1 C3B C4B 27(12) . . . . ? C3 P1 C3B C2B -40(11) . . . . ? C23 P1 C3B C2B 60(8) . . . . ? C29 P1 C3B C2B -54(9) . . . . ? Ru1 P1 C3B C2B -180(7) . . . . ? C2B C3B C4B C5B 180(7) . . . . ? P1 C3B C4B C5B -27(16) . . . . ? C2B C3B C4B S1B 21(11) . . . . ? P1 C3B C4B S1B 175(8) . . . . ? C1B S1B C4B C3B -25(6) . . . . ? C1B S1B C4B C5B 173(5) . . . . ? C3B C4B C5B C6B -151(9) . . . . ? S1B C4B C5B C6B 6(8) . . . . ? C3B C4B C5B S2B 38(11) . . . . ? S1B C4B C5B S2B -165(5) . . . . ? C8B S2B C5B C6B 8(6) . . . . ? Ru1 S2B C5B C6B 138(4) . . . . ? C8B S2B C5B C4B -179(4) . . . . ? Ru1 S2B C5B C4B -49(6) . . . . ? C4B C5B C6B C7B -174(6) . . . . ? S2B C5B C6B C7B -2(7) . . . . ? C5B C6B C7B C8B -7(9) . . . . ? C6B C7B C8B C9B -175(5) . . . . ? C6B C7B C8B S2B 12(9) . . . . ? C5B S2B C8B C7B -12(7) . . . . ? Ru1 S2B C8B C7B -131(5) . . . . ? C5B S2B C8B C9B 175(4) . . . . ? Ru1 S2B C8B C9B 55(7) . . . . ? C7B C8B C9B C10B 137(8) . . . . ? S2B C8B C9B C10B -51(9) . . . . ? C7B C8B C9B S3B -30(9) . . . . ? S2B C8B C9B S3B 142(5) . . . . ? C12B S3B C9B C10B 15(6) . . . . ? C12B S3B C9B C8B -175(5) . . . . ? C8B C9B C10B C11B 179(5) . . . . ? S3B C9B C10B C11B -13(7) . . . . ? C8B C9B C10B P2 14(9) . . . . ? S3B C9B C10B P2 -178(4) . . . . ? C10 P2 C10B C9B -107(5) . . . . ? C41 P2 C10B C9B 49(5) . . . . ? C35 P2 C10B C9B 147(5) . . . . ? C41B P2 C10B C9B -119(5) . . . . ? Ru1 P2 C10B C9B 17(7) . . . . ? C10 P2 C10B C11B 92(8) . . . . ? C41 P2 C10B C11B -112(14) . . . . ? C35 P2 C10B C11B -14(8) . . . . ? C41B P2 C10B C11B 80(8) . . . . ? Ru1 P2 C10B C11B -144(6) . . . . ? C9B C10B C11B C12B 3(9) . . . . ? P2 C10B C11B C12B 164(7) . . . . ? C10B C11B C12B S3B 9(9) . . . . ? C9B S3B C12B C11B -14(7) . . . . ? _diffrn_measured_fraction_theta_max 0.953 _diffrn_reflns_theta_full 27.97 _diffrn_measured_fraction_theta_full 0.953 _refine_diff_density_max 1.137 _refine_diff_density_min -0.896 _refine_diff_density_rms 0.086