data_rushel _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C32 H12 B F24 1-, C29 H49 Fe O P2 Ru 1+' _chemical_formula_sum 'C61 H61 B F24 Fe O P2 Ru' _chemical_formula_weight 1495.77 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'B' 'B' 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'F' 'F' 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'P' 'P' 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Fe' 'Fe' 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' '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 Monoclinic _symmetry_space_group_name_H-M 'P 21' _symmetry_space_group_name_Hall 'P 2yb' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' _cell_length_a 10.7430(4) _cell_length_b 15.6477(6) _cell_length_c 18.9522(7) _cell_angle_alpha 90.00 _cell_angle_beta 95.6360(10) _cell_angle_gamma 90.00 _cell_volume 3170.5(2) _cell_formula_units_Z 2 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 6211 _cell_measurement_theta_min 2.16 _cell_measurement_theta_max 30.24 _exptl_crystal_description prism _exptl_crystal_colour red _exptl_crystal_size_max 0.38 _exptl_crystal_size_mid 0.25 _exptl_crystal_size_min 0.22 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.567 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1512 _exptl_absorpt_coefficient_mu 0.629 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.739 _exptl_absorpt_correction_T_max 0.874 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(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 SMART APEX II CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 36816 _diffrn_reflns_av_R_equivalents 0.0313 _diffrn_reflns_av_sigmaI/netI 0.0525 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_theta_min 1.69 _diffrn_reflns_theta_max 30.00 _reflns_number_total 18182 _reflns_number_gt 16478 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _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^)+(0.0386P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens mixed _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 -0.007(9) _refine_ls_number_reflns 18182 _refine_ls_number_parameters 892 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0423 _refine_ls_R_factor_gt 0.0354 _refine_ls_wR_factor_ref 0.0795 _refine_ls_wR_factor_gt 0.0761 _refine_ls_goodness_of_fit_ref 1.015 _refine_ls_restrained_S_all 1.015 _refine_ls_shift/su_max 0.003 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ru1 Ru 0.202491(15) 0.521953(10) 0.703536(9) 0.01496(4) Uani 1 1 d . . . H1M H 0.2842 0.4621 0.7622 0.018 Uiso 1 1 d R . . Fe1 Fe -0.12193(3) 0.42989(2) 0.790784(18) 0.01782(7) Uani 1 1 d . . . P1 P 0.15802(5) 0.40763(4) 0.62172(3) 0.01502(11) Uani 1 1 d . . . P2 P 0.20652(6) 0.62404(4) 0.79722(3) 0.01904(12) Uani 1 1 d . . . O1 O 0.43698(19) 0.57828(15) 0.64664(11) 0.0387(5) Uani 1 1 d . . . C1 C 0.0036(2) 0.49245(15) 0.73576(12) 0.0174(4) Uani 1 1 d . . . H1 H -0.0369 0.5309 0.7055 0.021 Uiso 1 1 d R . . C2 C 0.0300(2) 0.50802(15) 0.81099(12) 0.0192(5) Uani 1 1 d . . . C3 C 0.0523(2) 0.42730(18) 0.84459(13) 0.0211(5) Uani 1 1 d . . . H3A H 0.0713 0.4176 0.8967 0.025 Uiso 1 1 calc R . . C4 C 0.0399(2) 0.36226(16) 0.79132(13) 0.0196(5) Uani 1 1 d . . . H4A H 0.0486 0.2995 0.8003 0.024 Uiso 1 1 calc R . . C5 C 0.0078(2) 0.40043(15) 0.72420(12) 0.0170(4) Uani 1 1 d . . . C6 C -0.3004(2) 0.4735(2) 0.75992(16) 0.0312(6) Uani 1 1 d . . . H6A H -0.3233 0.5202 0.7251 0.037 Uiso 1 1 calc R . . C7 C -0.2719(2) 0.48327(18) 0.83354(16) 0.0288(6) Uani 1 1 d . . . H7A H -0.2712 0.5385 0.8601 0.035 Uiso 1 1 calc R . . C8 C -0.2440(3) 0.40155(19) 0.86375(15) 0.0293(6) Uani 1 1 d . . . H8A H -0.2214 0.3890 0.9151 0.035 Uiso 1 1 calc R . . C9 C -0.2533(2) 0.34146(18) 0.80808(16) 0.0296(6) Uani 1 1 d . . . H9A H -0.2389 0.2785 0.8132 0.036 Uiso 1 1 calc R . . C10 C -0.2888(2) 0.3850(2) 0.74384(16) 0.0310(6) Uani 1 1 d . . . H10A H -0.3031 0.3585 0.6957 0.037 Uiso 1 1 calc R . . C11 C 0.0098(2) 0.36439(16) 0.65090(12) 0.0179(4) Uani 1 1 d . . . H11B H -0.0635 0.3840 0.6193 0.021 Uiso 1 1 calc R . . H11C H 0.0109 0.3011 0.6518 0.021 Uiso 1 1 calc R . . C12 C 0.0606(2) 0.59640(16) 0.83768(14) 0.0212(5) Uani 1 1 d . . . H12A H 0.0747 0.5972 0.8901 0.025 Uiso 1 1 calc R . . H12B H -0.0076 0.6368 0.8222 0.025 Uiso 1 1 calc R . . C13 C 0.2688(2) 0.31458(16) 0.62727(13) 0.0200(5) Uani 1 1 d . . . C14 C 0.4032(2) 0.3469(2) 0.62337(16) 0.0313(6) Uani 1 1 d . . . H14B H 0.4605 0.2981 0.6244 0.047 Uiso 1 1 calc R . . H14C H 0.4271 0.3843 0.6639 0.047 Uiso 1 1 calc R . . H14D H 0.4076 0.3790 0.5793 0.047 Uiso 1 1 calc R . . C15 C 0.2358(3) 0.24729(18) 0.57026(14) 0.0265(6) Uani 1 1 d . . . H15A H 0.2881 0.1966 0.5803 0.040 Uiso 1 1 calc R . . H15B H 0.2507 0.2705 0.5238 0.040 Uiso 1 1 calc R . . H15C H 0.1475 0.2316 0.5701 0.040 Uiso 1 1 calc R . . C16 C 0.2621(3) 0.27343(17) 0.70022(13) 0.0252(5) Uani 1 1 d . . . H16A H 0.3242 0.2275 0.7069 0.038 Uiso 1 1 calc R . . H16B H 0.1783 0.2498 0.7031 0.038 Uiso 1 1 calc R . . H16C H 0.2796 0.3167 0.7373 0.038 Uiso 1 1 calc R . . C17 C 0.1122(2) 0.44426(17) 0.52858(13) 0.0232(5) Uani 1 1 d . . . C18 C 0.0417(3) 0.5293(2) 0.53682(14) 0.0311(6) Uani 1 1 d . . . H18A H 0.0133 0.5521 0.4898 0.047 Uiso 1 1 calc R . . H18B H 0.0979 0.5706 0.5625 0.047 Uiso 1 1 calc R . . H18C H -0.0307 0.5192 0.5634 0.047 Uiso 1 1 calc R . . C19 C 0.0260(3) 0.38235(19) 0.48401(14) 0.0295(6) Uani 1 1 d . . . H19A H 0.0041 0.4068 0.4368 0.044 Uiso 1 1 calc R . . H19B H -0.0503 0.3729 0.5073 0.044 Uiso 1 1 calc R . . H19C H 0.0692 0.3278 0.4794 0.044 Uiso 1 1 calc R . . C20 C 0.2298(3) 0.4621(2) 0.49131(15) 0.0331(6) Uani 1 1 d . . . H20A H 0.2062 0.4905 0.4459 0.050 Uiso 1 1 calc R . . H20B H 0.2721 0.4081 0.4830 0.050 Uiso 1 1 calc R . . H20C H 0.2864 0.4992 0.5213 0.050 Uiso 1 1 calc R . . C21 C 0.3359(2) 0.61581(17) 0.87102(14) 0.0258(5) Uani 1 1 d . . . C22 C 0.4613(3) 0.6169(2) 0.84023(17) 0.0389(7) Uani 1 1 d . . . H22A H 0.5287 0.6096 0.8785 0.058 Uiso 1 1 calc R . . H22B H 0.4718 0.6716 0.8163 0.058 Uiso 1 1 calc R . . H22C H 0.4642 0.5701 0.8060 0.058 Uiso 1 1 calc R . . C23 C 0.3324(3) 0.6866(2) 0.92702(17) 0.0376(7) Uani 1 1 d . . . H23A H 0.3932 0.6737 0.9676 0.056 Uiso 1 1 calc R . . H23B H 0.2484 0.6898 0.9428 0.056 Uiso 1 1 calc R . . H23C H 0.3534 0.7415 0.9063 0.056 Uiso 1 1 calc R . . C24 C 0.3208(3) 0.5295(2) 0.90805(15) 0.0351(6) Uani 1 1 d . . . H24A H 0.3929 0.5197 0.9429 0.053 Uiso 1 1 calc R . . H24B H 0.3156 0.4836 0.8727 0.053 Uiso 1 1 calc R . . H24C H 0.2441 0.5303 0.9321 0.053 Uiso 1 1 calc R . . C25 C 0.1793(3) 0.73654(17) 0.76448(16) 0.0296(6) Uani 1 1 d . . . C26 C 0.0877(3) 0.7280(2) 0.69717(18) 0.0408(8) Uani 1 1 d . . . H26A H 0.0673 0.7849 0.6778 0.061 Uiso 1 1 calc R . . H26B H 0.0110 0.6997 0.7090 0.061 Uiso 1 1 calc R . . H26C H 0.1264 0.6939 0.6619 0.061 Uiso 1 1 calc R . . C27 C 0.1201(3) 0.7946(2) 0.81727(19) 0.0431(8) Uani 1 1 d . . . H27A H 0.1058 0.8515 0.7964 0.065 Uiso 1 1 calc R . . H27B H 0.1765 0.7993 0.8610 0.065 Uiso 1 1 calc R . . H27C H 0.0402 0.7702 0.8281 0.065 Uiso 1 1 calc R . . C28 C 0.3008(3) 0.7760(2) 0.7438(2) 0.0446(8) Uani 1 1 d . . . H28A H 0.2825 0.8311 0.7204 0.067 Uiso 1 1 calc R . . H28B H 0.3389 0.7376 0.7112 0.067 Uiso 1 1 calc R . . H28C H 0.3588 0.7847 0.7864 0.067 Uiso 1 1 calc R . . C29 C 0.3451(3) 0.55643(17) 0.66869(14) 0.0249(5) Uani 1 1 d . . . B1 B 0.3570(2) 0.53465(16) 0.24251(12) 0.0147(5) Uani 1 1 d . . . F1 F 0.09800(17) 0.73492(14) 0.05165(10) 0.0453(5) Uani 1 1 d . . . F2 F 0.0062(2) 0.62077(14) 0.01374(8) 0.0474(5) Uani 1 1 d . . . F3 F -0.09511(15) 0.71599(13) 0.06552(9) 0.0399(5) Uani 1 1 d . . . F4 F -0.21759(14) 0.56001(12) 0.26665(8) 0.0336(4) Uani 1 1 d . . . F5 F -0.09147(16) 0.46352(10) 0.31196(9) 0.0318(4) Uani 1 1 d . . . F6 F -0.08259(15) 0.58997(11) 0.35425(8) 0.0315(4) Uani 1 1 d . . . F7 F 0.3385(4) 0.7374(3) 0.52773(13) 0.0738(12) Uani 0.80 1 d P A 1 F8 F 0.1788(2) 0.69652(16) 0.46101(18) 0.0524(7) Uani 0.80 1 d P A 1 F9 F 0.2930(3) 0.79483(18) 0.42547(18) 0.0424(8) Uani 0.80 1 d P A 1 F7' F 0.3880(11) 0.7653(7) 0.5084(6) 0.041(3) Uiso 0.20 1 d P A 2 F8' F 0.2299(11) 0.6903(7) 0.4997(6) 0.046(3) Uiso 0.20 1 d P A 2 F9' F 0.2577(10) 0.7779(7) 0.4222(6) 0.022(2) Uiso 0.20 1 d P A 2 F10 F 0.7263(3) 0.4713(3) 0.43377(14) 0.0612(10) Uani 0.80 1 d P B 1 F11 F 0.6080(3) 0.4514(2) 0.5178(2) 0.0633(11) Uani 0.80 1 d P B 1 F12 F 0.7190(3) 0.56240(17) 0.51600(16) 0.0529(8) Uani 0.80 1 d P B 1 F10' F 0.6890(13) 0.4400(9) 0.4438(7) 0.046(3) Uiso 0.20 1 d P B 2 F11' F 0.6305(14) 0.4829(9) 0.5335(8) 0.049(4) Uiso 0.20 1 d P B 2 F12' F 0.7491(11) 0.5495(7) 0.4858(6) 0.043(3) Uiso 0.20 1 d P B 2 F13 F 0.7984(3) 0.4807(2) 0.0882(2) 0.0602(10) Uani 0.80 1 d P C 1 F14 F 0.6880(4) 0.5172(2) -0.00541(13) 0.0773(12) Uani 0.80 1 d P C 1 F15 F 0.6335(2) 0.41000(16) 0.05505(17) 0.0417(6) Uani 0.80 1 d P C 1 F13' F 0.7507(11) 0.5250(10) 0.0193(7) 0.052(3) Uiso 0.20 1 d P C 2 F14' F 0.6155(13) 0.4359(9) 0.0263(7) 0.055(4) Uiso 0.20 1 d P C 2 F15' F 0.7678(12) 0.4565(8) 0.0998(7) 0.037(3) Uiso 0.20 1 d P C 2 F16 F 0.68155(14) 0.80770(10) 0.11232(9) 0.0298(3) Uani 1 1 d . . . F17 F 0.49340(17) 0.81102(10) 0.06219(8) 0.0343(4) Uani 1 1 d . . . F18 F 0.52812(13) 0.83206(9) 0.17430(8) 0.0230(3) Uani 1 1 d . . . F19 F 0.39995(18) 0.24593(14) 0.39966(10) 0.0499(5) Uani 1 1 d . . . F20 F 0.2892(2) 0.15256(11) 0.33910(10) 0.0507(6) Uani 1 1 d . . . F21 F 0.20226(18) 0.25629(12) 0.38705(9) 0.0395(4) Uani 1 1 d . . . F22 F 0.1648(6) 0.3253(3) 0.0510(2) 0.0562(16) Uani 0.60 1 d P D 1 F23 F 0.3408(3) 0.2620(3) 0.05463(18) 0.0440(10) Uani 0.60 1 d P D 1 F24 F 0.1842(6) 0.1959(4) 0.0914(3) 0.057(2) Uani 0.60 1 d P D 1 F22' F 0.1209(11) 0.3067(8) 0.0652(6) 0.037(3) Uiso 0.25 1 d P D 2 F23' F 0.3098(9) 0.2917(6) 0.0442(4) 0.0247(19) Uiso 0.25 1 d P D 2 F24' F 0.2188(13) 0.1901(9) 0.0863(8) 0.022(2) Uiso 0.25 1 d P D 2 F22" F 0.1009(12) 0.2671(10) 0.0808(7) 0.038(3) Uiso 0.15 1 d P D 3 F23" F 0.2557(17) 0.3256(10) 0.0366(7) 0.039(3) Uiso 0.15 1 d P D 3 F24" F 0.2742(16) 0.2040(9) 0.0725(7) 0.042(3) Uiso 0.15 1 d P D 3 C30 C 0.2135(2) 0.56888(14) 0.21841(11) 0.0152(4) Uani 1 1 d . . . C31 C 0.1752(2) 0.61117(15) 0.15574(12) 0.0168(4) Uani 1 1 d . . . H31A H 0.2360 0.6257 0.1246 0.020 Uiso 1 1 calc R . . C32 C 0.0503(2) 0.63319(15) 0.13687(12) 0.0179(4) Uani 1 1 d . . . C33 C -0.0415(2) 0.61331(15) 0.18112(12) 0.0173(4) Uani 1 1 d . . . H33A H -0.1262 0.6291 0.1690 0.021 Uiso 1 1 calc R . . C34 C -0.0056(2) 0.56990(15) 0.24327(11) 0.0157(4) Uani 1 1 d . . . C35 C 0.1190(2) 0.54787(14) 0.26127(12) 0.0163(4) Uani 1 1 d . . . H35A H 0.1407 0.5175 0.3041 0.020 Uiso 1 1 calc R . . C36 C 0.0152(2) 0.67602(19) 0.06755(13) 0.0260(5) Uani 1 1 d . . . C37 C -0.0997(2) 0.54616(16) 0.29286(13) 0.0197(5) Uani 1 1 d . . . C38 C 0.4016(2) 0.56735(14) 0.32306(11) 0.0150(4) Uani 1 1 d . . . C39 C 0.3409(2) 0.63071(14) 0.35791(12) 0.0160(4) Uani 1 1 d . . . H39A H 0.2716 0.6590 0.3330 0.019 Uiso 1 1 calc R . . C40 C 0.3772(2) 0.65472(15) 0.42791(12) 0.0179(4) Uani 1 1 d . A . C41 C 0.4775(2) 0.61510(15) 0.46623(12) 0.0181(4) Uani 1 1 d . . . H41A H 0.5013 0.6299 0.5143 0.022 Uiso 1 1 calc R . . C42 C 0.5425(2) 0.55298(15) 0.43211(12) 0.0171(4) Uani 1 1 d . B . C43 C 0.50695(19) 0.53024(16) 0.36240(11) 0.0164(4) Uani 1 1 d . . . H43A H 0.5545 0.4886 0.3404 0.020 Uiso 1 1 calc R . . C44 C 0.3025(3) 0.72075(17) 0.46227(14) 0.0254(5) Uani 1 1 d . . . C45 C 0.6491(2) 0.50847(17) 0.47361(13) 0.0238(5) Uani 1 1 d . . . C46 C 0.4563(2) 0.56983(14) 0.18901(11) 0.0147(4) Uani 1 1 d . . . C47 C 0.52784(19) 0.51649(17) 0.14941(11) 0.0169(4) Uani 1 1 d . . . H47A H 0.5227 0.4564 0.1553 0.020 Uiso 1 1 calc R . . C48 C 0.6064(2) 0.54911(15) 0.10159(12) 0.0164(4) Uani 1 1 d . C . C49 C 0.6179(2) 0.63637(15) 0.09181(12) 0.0165(4) Uani 1 1 d . . . H49A H 0.6697 0.6584 0.0583 0.020 Uiso 1 1 calc R . . C50 C 0.5516(2) 0.69078(15) 0.13231(12) 0.0159(4) Uani 1 1 d . . . C51 C 0.4730(2) 0.65810(14) 0.18003(12) 0.0155(4) Uani 1 1 d . . . H51A H 0.4293 0.6968 0.2074 0.019 Uiso 1 1 calc R . . C52 C 0.6804(2) 0.48973(17) 0.05996(13) 0.0242(5) Uani 1 1 d . . . C53 C 0.5631(2) 0.78476(15) 0.12039(13) 0.0186(5) Uani 1 1 d . . . C54 C 0.3381(2) 0.43053(15) 0.23776(11) 0.0152(4) Uani 1 1 d . . . C55 C 0.3389(2) 0.37554(14) 0.29559(12) 0.0157(4) Uani 1 1 d . . . H55A H 0.3620 0.3972 0.3419 0.019 Uiso 1 1 calc R . . C56 C 0.3067(2) 0.28916(15) 0.28735(12) 0.0174(5) Uani 1 1 d . . . C57 C 0.2742(2) 0.25400(15) 0.22132(12) 0.0186(5) Uani 1 1 d . . . H57A H 0.2536 0.1952 0.2160 0.022 Uiso 1 1 calc R . . C58 C 0.2729(2) 0.30772(16) 0.16299(12) 0.0177(4) Uani 1 1 d . D . C59 C 0.3027(2) 0.39324(15) 0.17093(12) 0.0167(4) Uani 1 1 d . . . H59A H 0.2992 0.4283 0.1299 0.020 Uiso 1 1 calc R . . C60 C 0.3006(3) 0.23545(16) 0.35272(13) 0.0235(5) Uani 1 1 d . . . C61 C 0.2349(3) 0.27354(17) 0.09003(13) 0.0252(5) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ru1 0.01260(8) 0.01505(7) 0.01748(8) -0.00095(7) 0.00275(5) -0.00172(8) Fe1 0.01452(16) 0.01881(16) 0.02111(17) -0.00271(13) 0.00671(12) -0.00249(13) P1 0.0141(3) 0.0169(3) 0.0144(3) -0.0003(2) 0.0027(2) -0.0003(2) P2 0.0169(3) 0.0152(3) 0.0251(3) -0.0053(2) 0.0019(2) -0.0016(2) O1 0.0259(11) 0.0503(13) 0.0419(12) -0.0044(10) 0.0137(9) -0.0158(10) C1 0.0150(11) 0.0186(10) 0.0193(11) -0.0003(8) 0.0048(8) -0.0022(8) C2 0.0134(10) 0.0231(14) 0.0217(11) -0.0043(9) 0.0052(8) -0.0034(9) C3 0.0171(11) 0.0279(13) 0.0189(11) 0.0003(10) 0.0051(9) -0.0027(10) C4 0.0162(11) 0.0201(11) 0.0234(12) -0.0003(9) 0.0058(9) -0.0026(9) C5 0.0145(11) 0.0184(11) 0.0187(11) -0.0014(8) 0.0041(8) -0.0026(8) C6 0.0140(12) 0.0370(16) 0.0434(17) 0.0064(12) 0.0068(11) 0.0014(11) C7 0.0193(13) 0.0269(13) 0.0426(16) -0.0053(11) 0.0156(11) 0.0006(10) C8 0.0229(13) 0.0352(15) 0.0320(14) 0.0014(11) 0.0139(11) 0.0002(11) C9 0.0195(13) 0.0239(13) 0.0473(17) -0.0028(12) 0.0130(11) -0.0077(10) C10 0.0148(12) 0.0406(17) 0.0382(16) -0.0100(12) 0.0066(11) -0.0085(11) C11 0.0165(11) 0.0189(11) 0.0187(11) -0.0026(9) 0.0034(8) -0.0030(9) C12 0.0188(12) 0.0202(12) 0.0252(13) -0.0073(9) 0.0053(9) -0.0025(10) C13 0.0169(11) 0.0211(12) 0.0223(12) -0.0027(9) 0.0038(9) 0.0052(9) C14 0.0161(12) 0.0348(15) 0.0440(17) -0.0044(12) 0.0078(11) 0.0038(11) C15 0.0315(15) 0.0259(13) 0.0235(13) -0.0063(10) 0.0090(10) 0.0057(11) C16 0.0291(14) 0.0232(12) 0.0223(12) -0.0006(10) -0.0032(10) 0.0067(10) C17 0.0269(13) 0.0271(13) 0.0155(11) 0.0025(9) 0.0015(9) -0.0021(10) C18 0.0381(14) 0.0264(14) 0.0275(12) 0.0051(12) -0.0029(10) 0.0061(13) C19 0.0351(16) 0.0358(15) 0.0168(12) -0.0012(10) -0.0017(10) -0.0041(12) C20 0.0407(17) 0.0373(16) 0.0224(13) 0.0052(11) 0.0092(11) -0.0063(13) C21 0.0204(12) 0.0255(13) 0.0301(13) -0.0081(10) -0.0042(10) -0.0001(10) C22 0.0200(13) 0.054(2) 0.0417(17) -0.0146(15) -0.0007(12) 0.0030(13) C23 0.0333(16) 0.0424(18) 0.0365(16) -0.0184(13) -0.0002(12) -0.0035(14) C24 0.0363(15) 0.0335(15) 0.0331(14) -0.0038(13) -0.0088(11) -0.0023(14) C25 0.0311(15) 0.0159(12) 0.0416(16) -0.0040(11) 0.0020(12) -0.0012(11) C26 0.0468(19) 0.0277(15) 0.0452(18) 0.0064(13) -0.0086(15) 0.0002(14) C27 0.051(2) 0.0211(14) 0.056(2) -0.0044(13) 0.0036(16) 0.0043(14) C28 0.0411(19) 0.0251(15) 0.069(2) 0.0026(15) 0.0115(16) -0.0056(13) C29 0.0246(14) 0.0258(12) 0.0249(13) -0.0035(10) 0.0065(10) -0.0047(10) B1 0.0162(11) 0.0173(14) 0.0103(10) -0.0004(8) 0.0000(8) 0.0017(9) F1 0.0331(10) 0.0582(12) 0.0432(11) 0.0342(9) -0.0032(8) -0.0081(9) F2 0.0635(13) 0.0610(13) 0.0161(8) -0.0019(8) -0.0046(8) 0.0131(10) F3 0.0254(9) 0.0645(13) 0.0301(9) 0.0228(8) 0.0042(7) 0.0215(8) F4 0.0143(7) 0.0543(11) 0.0325(9) 0.0146(8) 0.0030(6) 0.0008(7) F5 0.0334(9) 0.0231(8) 0.0415(10) 0.0092(7) 0.0169(7) -0.0007(7) F6 0.0341(9) 0.0399(10) 0.0222(8) -0.0058(7) 0.0118(6) -0.0019(7) F7 0.098(3) 0.098(3) 0.0217(14) -0.0306(16) -0.0152(15) 0.071(2) F8 0.0292(13) 0.0377(13) 0.096(2) -0.0239(14) 0.0336(14) -0.0058(11) F9 0.050(2) 0.0184(13) 0.0635(18) 0.0040(11) 0.0278(15) 0.0031(13) F10 0.0313(16) 0.123(3) 0.0287(14) 0.0002(16) -0.0001(11) 0.0491(19) F11 0.0298(15) 0.057(2) 0.102(3) 0.065(2) 0.0010(15) 0.0023(14) F12 0.0522(17) 0.0436(15) 0.0538(17) -0.0164(13) -0.0415(15) 0.0126(12) F13 0.0161(13) 0.055(2) 0.109(3) -0.0489(19) 0.0057(14) 0.0058(13) F14 0.150(3) 0.0637(19) 0.0259(12) 0.0161(14) 0.0467(17) 0.071(2) F15 0.0413(14) 0.0256(12) 0.0626(19) -0.0238(13) 0.0275(13) -0.0073(11) F16 0.0227(8) 0.0238(8) 0.0454(10) -0.0019(7) 0.0167(7) -0.0067(6) F17 0.0480(10) 0.0243(8) 0.0278(8) 0.0071(6) -0.0101(7) 0.0025(7) F18 0.0213(7) 0.0175(7) 0.0310(8) -0.0032(6) 0.0062(6) 0.0015(6) F19 0.0415(11) 0.0586(13) 0.0448(11) 0.0307(10) -0.0202(9) -0.0107(9) F20 0.1038(18) 0.0183(8) 0.0323(10) 0.0043(7) 0.0180(10) -0.0019(10) F21 0.0444(11) 0.0500(11) 0.0265(9) 0.0110(8) 0.0157(7) 0.0102(9) F22 0.086(4) 0.044(3) 0.030(2) -0.0201(18) -0.042(3) 0.033(3) F23 0.044(2) 0.068(3) 0.0207(15) -0.0188(16) 0.0076(14) 0.011(2) F24 0.097(5) 0.051(3) 0.0219(19) -0.0150(17) 0.007(3) -0.055(3) C30 0.0170(11) 0.0135(10) 0.0145(10) -0.0034(8) -0.0010(8) -0.0001(8) C31 0.0144(10) 0.0216(11) 0.0144(10) -0.0003(8) 0.0019(8) -0.0004(9) C32 0.0191(11) 0.0201(11) 0.0137(10) 0.0013(8) -0.0025(8) 0.0021(9) C33 0.0132(10) 0.0211(11) 0.0176(11) -0.0017(9) 0.0010(8) 0.0001(9) C34 0.0165(11) 0.0179(11) 0.0129(10) -0.0019(8) 0.0014(8) -0.0022(8) C35 0.0171(11) 0.0163(10) 0.0150(10) 0.0015(8) -0.0011(8) 0.0007(8) C36 0.0198(12) 0.0408(15) 0.0175(12) 0.0085(10) 0.0022(9) 0.0039(11) C37 0.0162(11) 0.0231(12) 0.0195(11) 0.0005(8) 0.0007(8) -0.0001(9) C38 0.0158(11) 0.0154(11) 0.0140(10) 0.0004(8) 0.0018(8) -0.0018(8) C39 0.0164(11) 0.0149(10) 0.0168(10) -0.0002(8) 0.0015(8) -0.0007(8) C40 0.0211(12) 0.0150(10) 0.0182(11) -0.0020(8) 0.0041(9) -0.0033(9) C41 0.0209(11) 0.0198(11) 0.0137(10) -0.0006(8) 0.0024(8) -0.0047(9) C42 0.0147(11) 0.0182(10) 0.0178(11) 0.0027(8) -0.0012(8) -0.0045(8) C43 0.0143(9) 0.0174(11) 0.0174(9) -0.0009(9) 0.0013(7) -0.0004(9) C44 0.0307(14) 0.0233(13) 0.0228(12) -0.0035(10) 0.0066(10) 0.0028(11) C45 0.0212(11) 0.0284(15) 0.0207(11) 0.0019(10) -0.0027(9) -0.0022(10) C46 0.0119(10) 0.0195(11) 0.0119(10) 0.0005(8) -0.0026(7) 0.0009(8) C47 0.0165(9) 0.0170(10) 0.0165(9) 0.0003(9) -0.0020(7) 0.0026(10) C48 0.0161(11) 0.0187(10) 0.0142(10) -0.0025(8) 0.0007(8) 0.0033(8) C49 0.0131(10) 0.0224(12) 0.0140(10) 0.0016(8) 0.0019(8) -0.0009(9) C50 0.0119(10) 0.0178(11) 0.0172(11) 0.0001(8) -0.0028(8) 0.0013(8) C51 0.0130(10) 0.0172(11) 0.0159(10) -0.0013(8) -0.0012(8) 0.0009(8) C52 0.0256(13) 0.0226(11) 0.0255(13) -0.0025(10) 0.0085(10) 0.0017(10) C53 0.0167(11) 0.0180(11) 0.0212(12) 0.0005(8) 0.0023(9) 0.0012(9) C54 0.0147(10) 0.0180(10) 0.0130(9) -0.0019(8) 0.0017(8) 0.0002(9) C55 0.0147(10) 0.0170(10) 0.0151(10) -0.0028(8) -0.0007(8) 0.0022(8) C56 0.0181(11) 0.0163(10) 0.0181(11) -0.0004(8) 0.0031(9) 0.0030(9) C57 0.0184(12) 0.0180(11) 0.0196(11) -0.0031(9) 0.0019(9) 0.0014(9) C58 0.0147(11) 0.0234(12) 0.0151(10) -0.0045(9) 0.0014(8) -0.0028(9) C59 0.0154(11) 0.0207(11) 0.0141(10) 0.0000(8) 0.0012(8) -0.0003(9) C60 0.0322(14) 0.0193(12) 0.0187(12) 0.0004(9) 0.0016(10) -0.0009(10) C61 0.0351(15) 0.0214(12) 0.0191(12) -0.0058(9) 0.0018(10) -0.0069(11) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ru1 C29 1.809(3) . ? Ru1 C1 2.326(2) . ? Ru1 P1 2.3847(6) . ? Ru1 P2 2.3856(6) . ? Ru1 H1M 1.6407 . ? Fe1 C5 2.023(2) . ? Fe1 C9 2.026(3) . ? Fe1 C4 2.034(2) . ? Fe1 C1 2.035(2) . ? Fe1 C3 2.042(3) . ? Fe1 C2 2.045(2) . ? Fe1 C10 2.046(3) . ? Fe1 C8 2.046(3) . ? Fe1 C7 2.051(3) . ? Fe1 C6 2.065(3) . ? P1 C11 1.863(2) . ? P1 C17 1.875(2) . ? P1 C13 1.877(2) . ? P2 C12 1.863(3) . ? P2 C21 1.877(3) . ? P2 C25 1.880(3) . ? O1 C29 1.161(3) . ? C1 C2 1.447(3) . ? C1 C5 1.458(3) . ? C1 H1 0.9127 . ? C2 C3 1.424(4) . ? C2 C12 1.498(3) . ? C3 C4 1.431(4) . ? C3 H3A 1.0000 . ? C4 C5 1.417(3) . ? C4 H4A 1.0000 . ? C5 C11 1.502(3) . ? C6 C7 1.407(4) . ? C6 C10 1.425(4) . ? C6 H6A 1.0000 . ? C7 C8 1.421(4) . ? C7 H7A 1.0000 . ? C8 C9 1.410(4) . ? C8 H8A 1.0000 . ? C9 C10 1.414(4) . ? C9 H9A 1.0000 . ? C10 H10A 1.0000 . ? C11 H11B 0.9900 . ? C11 H11C 0.9900 . ? C12 H12A 0.9900 . ? C12 H12B 0.9900 . ? C13 C15 1.525(4) . ? C13 C16 1.533(4) . ? C13 C14 1.538(4) . ? C14 H14B 0.9800 . ? C14 H14C 0.9800 . ? C14 H14D 0.9800 . ? C15 H15A 0.9800 . ? C15 H15B 0.9800 . ? C15 H15C 0.9800 . ? C16 H16A 0.9800 . ? C16 H16B 0.9800 . ? C16 H16C 0.9800 . ? C17 C20 1.533(4) . ? C17 C19 1.535(4) . ? C17 C18 1.547(4) . ? C18 H18A 0.9800 . ? C18 H18B 0.9800 . ? C18 H18C 0.9800 . ? C19 H19A 0.9800 . ? C19 H19B 0.9800 . ? C19 H19C 0.9800 . ? C20 H20A 0.9800 . ? C20 H20B 0.9800 . ? C20 H20C 0.9800 . ? C21 C22 1.519(4) . ? C21 C24 1.537(4) . ? C21 C23 1.537(4) . ? C22 H22A 0.9800 . ? C22 H22B 0.9800 . ? C22 H22C 0.9800 . ? C23 H23A 0.9800 . ? C23 H23B 0.9800 . ? C23 H23C 0.9800 . ? C24 H24A 0.9800 . ? C24 H24B 0.9800 . ? C24 H24C 0.9800 . ? C25 C28 1.530(4) . ? C25 C27 1.535(4) . ? C25 C26 1.539(4) . ? C26 H26A 0.9800 . ? C26 H26B 0.9800 . ? C26 H26C 0.9800 . ? C27 H27A 0.9800 . ? C27 H27B 0.9800 . ? C27 H27C 0.9800 . ? C28 H28A 0.9800 . ? C28 H28B 0.9800 . ? C28 H28C 0.9800 . ? B1 C38 1.637(3) . ? B1 C46 1.638(3) . ? B1 C54 1.643(3) . ? B1 C30 1.653(3) . ? F1 C36 1.336(3) . ? F2 C36 1.333(3) . ? F3 C36 1.337(3) . ? F4 C37 1.332(3) . ? F5 C37 1.343(3) . ? F6 C37 1.347(3) . ? F7 C44 1.289(3) . ? F8 C44 1.380(4) . ? F9 C44 1.352(4) . ? F7' C44 1.391(12) . ? F8' C44 1.203(12) . ? F9' C44 1.238(12) . ? F10 C45 1.311(4) . ? F11 C45 1.328(4) . ? F12 C45 1.342(3) . ? F10' C45 1.303(15) . ? F11' C45 1.238(15) . ? F12' C45 1.254(12) . ? F13 C52 1.335(4) . ? F14 C52 1.321(3) . ? F15 C52 1.345(4) . ? F13' C52 1.258(13) . ? F14' C52 1.230(14) . ? F15' C52 1.259(13) . ? F16 C53 1.345(3) . ? F17 C53 1.336(3) . ? F18 C53 1.345(3) . ? F19 C60 1.331(3) . ? F20 C60 1.326(3) . ? F21 C60 1.335(3) . ? F22 C61 1.289(4) . ? F23 C61 1.389(4) . ? F24 C61 1.333(6) . ? F22' C61 1.370(13) . ? F23' C61 1.272(9) . ? F24' C61 1.319(15) . ? F22" C61 1.436(13) . ? F23" C61 1.336(14) . ? F24" C61 1.225(14) . ? C30 C31 1.386(3) . ? C30 C35 1.400(3) . ? C31 C32 1.398(3) . ? C31 H31A 0.9500 . ? C32 C33 1.390(3) . ? C32 C36 1.490(3) . ? C33 C34 1.381(3) . ? C33 H33A 0.9500 . ? C34 C35 1.392(3) . ? C34 C37 1.493(3) . ? C35 H35A 0.9500 . ? C38 C39 1.389(3) . ? C38 C43 1.417(3) . ? C39 C40 1.397(3) . ? C39 H39A 0.9500 . ? C40 C41 1.386(3) . ? C40 C44 1.496(3) . ? C41 C42 1.392(3) . ? C41 H41A 0.9500 . ? C42 C43 1.385(3) . ? C42 C45 1.497(3) . ? C43 H43A 0.9500 . ? C46 C47 1.401(3) . ? C46 C51 1.405(3) . ? C47 C48 1.394(3) . ? C47 H47A 0.9500 . ? C48 C49 1.385(3) . ? C48 C52 1.497(3) . ? C49 C50 1.388(3) . ? C49 H49A 0.9500 . ? C50 C51 1.394(3) . ? C50 C53 1.495(3) . ? C51 H51A 0.9500 . ? C54 C55 1.393(3) . ? C54 C59 1.412(3) . ? C55 C56 1.400(3) . ? C55 H55A 0.9500 . ? C56 C57 1.380(3) . ? C56 C60 1.504(3) . ? C57 C58 1.388(3) . ? C57 H57A 0.9500 . ? C58 C59 1.381(3) . ? C58 C61 1.501(3) . ? C59 H59A 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 C29 Ru1 C1 171.08(11) . . ? C29 Ru1 P1 96.26(8) . . ? C1 Ru1 P1 83.76(6) . . ? C29 Ru1 P2 96.77(8) . . ? C1 Ru1 P2 83.54(6) . . ? P1 Ru1 P2 166.92(2) . . ? C29 Ru1 H1M 90.1 . . ? C1 Ru1 H1M 98.8 . . ? P1 Ru1 H1M 94.1 . . ? P2 Ru1 H1M 84.7 . . ? C5 Fe1 C9 118.61(11) . . ? C5 Fe1 C4 40.88(9) . . ? C9 Fe1 C4 104.63(11) . . ? C5 Fe1 C1 42.11(9) . . ? C9 Fe1 C1 156.74(11) . . ? C4 Fe1 C1 69.13(10) . . ? C5 Fe1 C3 69.72(10) . . ? C9 Fe1 C3 121.64(12) . . ? C4 Fe1 C3 41.09(10) . . ? C1 Fe1 C3 69.18(10) . . ? C5 Fe1 C2 70.55(9) . . ? C9 Fe1 C2 159.04(11) . . ? C4 Fe1 C2 69.15(9) . . ? C1 Fe1 C2 41.54(9) . . ? C3 Fe1 C2 40.79(10) . . ? C5 Fe1 C10 106.16(11) . . ? C9 Fe1 C10 40.65(12) . . ? C4 Fe1 C10 122.38(11) . . ? C1 Fe1 C10 122.60(11) . . ? C3 Fe1 C10 158.66(12) . . ? C2 Fe1 C10 159.35(11) . . ? C5 Fe1 C8 154.01(11) . . ? C9 Fe1 C8 40.50(12) . . ? C4 Fe1 C8 119.22(11) . . ? C1 Fe1 C8 162.14(11) . . ? C3 Fe1 C8 105.96(11) . . ? C2 Fe1 C8 123.76(11) . . ? C10 Fe1 C8 68.11(12) . . ? C5 Fe1 C7 162.79(11) . . ? C9 Fe1 C7 68.13(11) . . ? C4 Fe1 C7 156.05(11) . . ? C1 Fe1 C7 126.32(11) . . ? C3 Fe1 C7 121.85(11) . . ? C2 Fe1 C7 109.02(10) . . ? C10 Fe1 C7 67.85(12) . . ? C8 Fe1 C7 40.59(11) . . ? C5 Fe1 C6 125.16(11) . . ? C9 Fe1 C6 68.23(12) . . ? C4 Fe1 C6 160.48(11) . . ? C1 Fe1 C6 109.85(11) . . ? C3 Fe1 C6 158.14(12) . . ? C2 Fe1 C6 123.87(11) . . ? C10 Fe1 C6 40.58(12) . . ? C8 Fe1 C6 67.92(12) . . ? C7 Fe1 C6 39.99(12) . . ? C11 P1 C17 103.74(11) . . ? C11 P1 C13 104.91(11) . . ? C17 P1 C13 113.34(11) . . ? C11 P1 Ru1 101.65(8) . . ? C17 P1 Ru1 113.59(9) . . ? C13 P1 Ru1 117.38(8) . . ? C12 P2 C21 105.61(12) . . ? C12 P2 C25 104.09(13) . . ? C21 P2 C25 112.95(12) . . ? C12 P2 Ru1 101.33(8) . . ? C21 P2 Ru1 117.81(9) . . ? C25 P2 Ru1 112.99(9) . . ? C2 C1 C5 108.0(2) . . ? C2 C1 Fe1 69.61(13) . . ? C5 C1 Fe1 68.50(13) . . ? C2 C1 Ru1 97.42(14) . . ? C5 C1 Ru1 96.54(15) . . ? Fe1 C1 Ru1 154.47(13) . . ? C2 C1 H1 123.0 . . ? C5 C1 H1 125.2 . . ? Fe1 C1 H1 109.9 . . ? Ru1 C1 H1 95.6 . . ? C3 C2 C1 107.4(2) . . ? C3 C2 C12 130.3(2) . . ? C1 C2 C12 120.2(2) . . ? C3 C2 Fe1 69.48(14) . . ? C1 C2 Fe1 68.85(13) . . ? C12 C2 Fe1 139.44(17) . . ? C2 C3 C4 108.4(2) . . ? C2 C3 Fe1 69.74(14) . . ? C4 C3 Fe1 69.18(14) . . ? C2 C3 H3A 125.8 . . ? C4 C3 H3A 125.8 . . ? Fe1 C3 H3A 125.8 . . ? C5 C4 C3 109.4(2) . . ? C5 C4 Fe1 69.12(14) . . ? C3 C4 Fe1 69.73(14) . . ? C5 C4 H4A 125.3 . . ? C3 C4 H4A 125.3 . . ? Fe1 C4 H4A 125.3 . . ? C4 C5 C1 106.8(2) . . ? C4 C5 C11 130.4(2) . . ? C1 C5 C11 120.9(2) . . ? C4 C5 Fe1 70.00(13) . . ? C1 C5 Fe1 69.38(13) . . ? C11 C5 Fe1 137.43(17) . . ? C7 C6 C10 107.6(3) . . ? C7 C6 Fe1 69.48(15) . . ? C10 C6 Fe1 68.99(16) . . ? C7 C6 H6A 126.2 . . ? C10 C6 H6A 126.2 . . ? Fe1 C6 H6A 126.2 . . ? C6 C7 C8 108.6(3) . . ? C6 C7 Fe1 70.53(15) . . ? C8 C7 Fe1 69.51(15) . . ? C6 C7 H7A 125.7 . . ? C8 C7 H7A 125.7 . . ? Fe1 C7 H7A 125.7 . . ? C9 C8 C7 107.6(3) . . ? C9 C8 Fe1 69.01(15) . . ? C7 C8 Fe1 69.90(15) . . ? C9 C8 H8A 126.2 . . ? C7 C8 H8A 126.2 . . ? Fe1 C8 H8A 126.2 . . ? C8 C9 C10 108.4(3) . . ? C8 C9 Fe1 70.49(16) . . ? C10 C9 Fe1 70.41(16) . . ? C8 C9 H9A 125.8 . . ? C10 C9 H9A 125.8 . . ? Fe1 C9 H9A 125.8 . . ? C9 C10 C6 107.8(3) . . ? C9 C10 Fe1 68.94(15) . . ? C6 C10 Fe1 70.43(16) . . ? C9 C10 H10A 126.1 . . ? C6 C10 H10A 126.1 . . ? Fe1 C10 H10A 126.1 . . ? C5 C11 P1 103.24(15) . . ? C5 C11 H11B 111.1 . . ? P1 C11 H11B 111.1 . . ? C5 C11 H11C 111.1 . . ? P1 C11 H11C 111.1 . . ? H11B C11 H11C 109.1 . . ? C2 C12 P2 103.94(16) . . ? C2 C12 H12A 111.0 . . ? P2 C12 H12A 111.0 . . ? C2 C12 H12B 111.0 . . ? P2 C12 H12B 111.0 . . ? H12A C12 H12B 109.0 . . ? C15 C13 C16 108.7(2) . . ? C15 C13 C14 110.3(2) . . ? C16 C13 C14 108.0(2) . . ? C15 C13 P1 113.18(17) . . ? C16 C13 P1 106.89(17) . . ? C14 C13 P1 109.58(18) . . ? C13 C14 H14B 109.5 . . ? C13 C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? C13 C14 H14D 109.5 . . ? H14B C14 H14D 109.5 . . ? H14C C14 H14D 109.5 . . ? C13 C15 H15A 109.5 . . ? C13 C15 H15B 109.5 . . ? H15A C15 H15B 109.5 . . ? C13 C15 H15C 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? C13 C16 H16A 109.5 . . ? C13 C16 H16B 109.5 . . ? H16A C16 H16B 109.5 . . ? C13 C16 H16C 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? C20 C17 C19 110.0(2) . . ? C20 C17 C18 108.9(2) . . ? C19 C17 C18 108.9(2) . . ? C20 C17 P1 109.73(18) . . ? C19 C17 P1 114.43(18) . . ? C18 C17 P1 104.71(17) . . ? C17 C18 H18A 109.5 . . ? C17 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? C17 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? C17 C19 H19A 109.5 . . ? C17 C19 H19B 109.5 . . ? H19A C19 H19B 109.5 . . ? C17 C19 H19C 109.5 . . ? H19A C19 H19C 109.5 . . ? H19B C19 H19C 109.5 . . ? C17 C20 H20A 109.5 . . ? C17 C20 H20B 109.5 . . ? H20A C20 H20B 109.5 . . ? C17 C20 H20C 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? C22 C21 C24 108.8(2) . . ? C22 C21 C23 109.9(2) . . ? C24 C21 C23 107.9(2) . . ? C22 C21 P2 109.42(19) . . ? C24 C21 P2 107.24(17) . . ? C23 C21 P2 113.46(19) . . ? C21 C22 H22A 109.5 . . ? C21 C22 H22B 109.5 . . ? H22A C22 H22B 109.5 . . ? C21 C22 H22C 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? C21 C23 H23A 109.5 . . ? C21 C23 H23B 109.5 . . ? H23A C23 H23B 109.5 . . ? C21 C23 H23C 109.5 . . ? H23A C23 H23C 109.5 . . ? H23B C23 H23C 109.5 . . ? C21 C24 H24A 109.5 . . ? C21 C24 H24B 109.5 . . ? H24A C24 H24B 109.5 . . ? C21 C24 H24C 109.5 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 109.5 . . ? C28 C25 C27 110.3(3) . . ? C28 C25 C26 108.3(3) . . ? C27 C25 C26 108.6(3) . . ? C28 C25 P2 110.7(2) . . ? C27 C25 P2 113.6(2) . . ? C26 C25 P2 104.97(18) . . ? C25 C26 H26A 109.5 . . ? C25 C26 H26B 109.5 . . ? H26A C26 H26B 109.5 . . ? C25 C26 H26C 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? C25 C27 H27A 109.5 . . ? C25 C27 H27B 109.5 . . ? H27A C27 H27B 109.5 . . ? C25 C27 H27C 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? C25 C28 H28A 109.5 . . ? C25 C28 H28B 109.5 . . ? H28A C28 H28B 109.5 . . ? C25 C28 H28C 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? O1 C29 Ru1 179.6(3) . . ? C38 B1 C46 108.85(18) . . ? C38 B1 C54 112.60(17) . . ? C46 B1 C54 112.56(18) . . ? C38 B1 C30 109.66(18) . . ? C46 B1 C30 111.51(17) . . ? C54 B1 C30 101.50(17) . . ? C31 C30 C35 116.0(2) . . ? C31 C30 B1 125.5(2) . . ? C35 C30 B1 118.23(19) . . ? C30 C31 C32 122.2(2) . . ? C30 C31 H31A 118.9 . . ? C32 C31 H31A 118.9 . . ? C33 C32 C31 120.7(2) . . ? C33 C32 C36 120.0(2) . . ? C31 C32 C36 119.3(2) . . ? C34 C33 C32 118.0(2) . . ? C34 C33 H33A 121.0 . . ? C32 C33 H33A 121.0 . . ? C33 C34 C35 120.8(2) . . ? C33 C34 C37 120.7(2) . . ? C35 C34 C37 118.6(2) . . ? C34 C35 C30 122.3(2) . . ? C34 C35 H35A 118.9 . . ? C30 C35 H35A 118.9 . . ? F2 C36 F1 105.9(2) . . ? F2 C36 F3 106.5(2) . . ? F1 C36 F3 106.2(2) . . ? F2 C36 C32 112.1(2) . . ? F1 C36 C32 113.1(2) . . ? F3 C36 C32 112.5(2) . . ? F4 C37 F5 107.0(2) . . ? F4 C37 F6 106.4(2) . . ? F5 C37 F6 104.91(19) . . ? F4 C37 C34 113.72(19) . . ? F5 C37 C34 112.3(2) . . ? F6 C37 C34 111.95(19) . . ? C39 C38 C43 115.5(2) . . ? C39 C38 B1 123.93(19) . . ? C43 C38 B1 120.6(2) . . ? C38 C39 C40 122.9(2) . . ? C38 C39 H39A 118.6 . . ? C40 C39 H39A 118.6 . . ? C41 C40 C39 120.5(2) . . ? C41 C40 C44 120.3(2) . . ? C39 C40 C44 119.2(2) . . ? C40 C41 C42 117.9(2) . . ? C40 C41 H41A 121.0 . . ? C42 C41 H41A 121.0 . . ? C43 C42 C41 121.2(2) . . ? C43 C42 C45 120.4(2) . . ? C41 C42 C45 118.3(2) . . ? C42 C43 C38 121.8(2) . . ? C42 C43 H43A 119.1 . . ? C38 C43 H43A 119.1 . . ? F8' C44 F9' 114.3(8) . . ? F8' C44 F7 70.3(6) . . ? F9' C44 F7 120.3(6) . . ? F8' C44 F9 128.6(6) . . ? F9' C44 F9 19.9(5) . . ? F7 C44 F9 108.9(3) . . ? F8' C44 F8 39.0(5) . . ? F9' C44 F8 82.7(5) . . ? F7 C44 F8 105.7(3) . . ? F9 C44 F8 101.7(3) . . ? F8' C44 F7' 104.7(7) . . ? F9' C44 F7' 102.5(7) . . ? F7 C44 F7' 34.6(4) . . ? F9 C44 F7' 84.6(5) . . ? F8 C44 F7' 136.4(5) . . ? F8' C44 C40 113.0(6) . . ? F9' C44 C40 115.1(6) . . ? F7 C44 C40 115.8(2) . . ? F9 C44 C40 112.6(2) . . ? F8 C44 C40 111.1(2) . . ? F7' C44 C40 105.6(6) . . ? F11' C45 F12' 102.1(8) . . ? F11' C45 F10' 102.8(9) . . ? F12' C45 F10' 100.9(8) . . ? F11' C45 F10 123.6(7) . . ? F12' C45 F10 75.8(6) . . ? F10' C45 F10 29.8(5) . . ? F11' C45 F11 27.3(6) . . ? F12' C45 F11 124.0(6) . . ? F10' C45 F11 82.2(6) . . ? F10 C45 F11 109.5(3) . . ? F11' C45 F12 77.7(6) . . ? F12' C45 F12 31.7(5) . . ? F10' C45 F12 126.0(6) . . ? F10 C45 F12 106.0(3) . . ? F11 C45 F12 104.3(3) . . ? F11' C45 C42 116.6(7) . . ? F12' C45 C42 117.2(6) . . ? F10' C45 C42 115.0(6) . . ? F10 C45 C42 113.5(2) . . ? F11 C45 C42 111.0(2) . . ? F12 C45 C42 112.1(2) . . ? C47 C46 C51 115.9(2) . . ? C47 C46 B1 123.8(2) . . ? C51 C46 B1 120.3(2) . . ? C48 C47 C46 121.9(2) . . ? C48 C47 H47A 119.0 . . ? C46 C47 H47A 119.0 . . ? C49 C48 C47 121.0(2) . . ? C49 C48 C52 118.9(2) . . ? C47 C48 C52 120.1(2) . . ? C48 C49 C50 118.3(2) . . ? C48 C49 H49A 120.9 . . ? C50 C49 H49A 120.9 . . ? C49 C50 C51 120.7(2) . . ? C49 C50 C53 117.7(2) . . ? C51 C50 C53 121.5(2) . . ? C50 C51 C46 122.1(2) . . ? C50 C51 H51A 118.9 . . ? C46 C51 H51A 118.9 . . ? F14' C52 F13' 109.1(9) . . ? F14' C52 F15' 112.3(9) . . ? F13' C52 F15' 95.2(8) . . ? F14' C52 F14 79.7(7) . . ? F13' C52 F14 35.7(5) . . ? F15' C52 F14 125.9(6) . . ? F14' C52 F13 127.1(7) . . ? F13' C52 F13 71.8(6) . . ? F15' C52 F13 24.7(5) . . ? F14 C52 F13 105.5(3) . . ? F14' C52 F15 30.7(6) . . ? F13' C52 F15 127.5(7) . . ? F15' C52 F15 84.9(6) . . ? F14 C52 F15 107.1(3) . . ? F13 C52 F15 105.3(3) . . ? F14' C52 C48 113.3(7) . . ? F13' C52 C48 115.6(7) . . ? F15' C52 C48 110.1(6) . . ? F14 C52 C48 112.2(2) . . ? F13 C52 C48 112.7(2) . . ? F15 C52 C48 113.4(2) . . ? F17 C53 F18 106.41(19) . . ? F17 C53 F16 106.5(2) . . ? F18 C53 F16 106.11(19) . . ? F17 C53 C50 112.31(19) . . ? F18 C53 C50 113.2(2) . . ? F16 C53 C50 111.87(19) . . ? C55 C54 C59 115.5(2) . . ? C55 C54 B1 125.33(19) . . ? C59 C54 B1 118.67(19) . . ? C54 C55 C56 121.7(2) . . ? C54 C55 H55A 119.1 . . ? C56 C55 H55A 119.1 . . ? C57 C56 C55 121.6(2) . . ? C57 C56 C60 119.8(2) . . ? C55 C56 C60 118.5(2) . . ? C56 C57 C58 117.6(2) . . ? C56 C57 H57A 121.2 . . ? C58 C57 H57A 121.2 . . ? C59 C58 C57 121.1(2) . . ? C59 C58 C61 119.0(2) . . ? C57 C58 C61 119.9(2) . . ? C58 C59 C54 122.5(2) . . ? C58 C59 H59A 118.7 . . ? C54 C59 H59A 118.7 . . ? F20 C60 F19 107.7(2) . . ? F20 C60 F21 105.8(2) . . ? F19 C60 F21 105.4(2) . . ? F20 C60 C56 113.4(2) . . ? F19 C60 C56 112.6(2) . . ? F21 C60 C56 111.5(2) . . ? F24" C61 F23' 75.9(9) . . ? F24" C61 F22 126.9(7) . . ? F23' C61 F22 80.8(5) . . ? F24" C61 F24' 32.0(8) . . ? F23' C61 F24' 105.8(7) . . ? F22 C61 F24' 121.7(6) . . ? F24" C61 F24 49.3(8) . . ? F23' C61 F24 120.2(5) . . ? F22 C61 F24 111.6(4) . . ? F24' C61 F24 17.5(7) . . ? F24" C61 F23" 104.4(10) . . ? F23' C61 F23" 35.2(7) . . ? F22 C61 F23" 46.6(8) . . ? F24' C61 F23" 126.5(9) . . ? F24 C61 F23" 132.1(6) . . ? F24" C61 F22' 124.3(9) . . ? F23' C61 F22' 106.5(6) . . ? F22 C61 F22' 27.5(5) . . ? F24' C61 F22' 104.4(8) . . ? F24 C61 F22' 89.9(6) . . ? F23" C61 F22' 73.7(9) . . ? F24" C61 F23 55.4(8) . . ? F23' C61 F23 25.3(4) . . ? F22 C61 F23 105.3(4) . . ? F24' C61 F23 87.4(6) . . ? F24 C61 F23 104.3(4) . . ? F23" C61 F23 60.5(8) . . ? F22' C61 F23 129.1(5) . . ? F24" C61 F22" 105.8(10) . . ? F23' C61 F22" 128.8(7) . . ? F22 C61 F22" 56.8(6) . . ? F24' C61 F22" 78.5(8) . . ? F24 C61 F22" 62.1(7) . . ? F23" C61 F22" 101.0(9) . . ? F22' C61 F22" 30.0(6) . . ? F23 C61 F22" 142.3(6) . . ? F24" C61 C58 119.7(6) . . ? F23' C61 C58 114.6(4) . . ? F22 C61 C58 113.3(3) . . ? F24' C61 C58 115.1(7) . . ? F24 C61 C58 112.4(3) . . ? F23" C61 C58 115.5(6) . . ? F22' C61 C58 109.6(5) . . ? F23 C61 C58 109.3(2) . . ? F22" C61 C58 108.4(5) . . ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 30.00 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 0.806 _refine_diff_density_min -0.502 _refine_diff_density_rms 0.070 #===END data_feruco _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C30 H49 Fe O2 P2 Ru 1+, C32 H12 B F24 1-, 0.5(C6 H14), 0.5(C H2 Cl2)' _chemical_formula_sum 'C65.50 H69 B Cl F24 Fe O2 P2 Ru' _chemical_formula_weight 1609.33 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' 'Fe' 'Fe' 0.3463 0.8444 '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' 'B' 'B' 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'F' 'F' 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' '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' _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 13.3169(7) _cell_length_b 13.7437(8) _cell_length_c 20.2072(11) _cell_angle_alpha 79.3800(10) _cell_angle_beta 75.6530(10) _cell_angle_gamma 81.3960(10) _cell_volume 3500.6(3) _cell_formula_units_Z 2 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 8230 _cell_measurement_theta_min 2.3 _cell_measurement_theta_max 29.9 _exptl_crystal_description prism _exptl_crystal_colour brown _exptl_crystal_size_max 0.42 _exptl_crystal_size_mid 0.31 _exptl_crystal_size_min 0.14 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.527 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1632 _exptl_absorpt_coefficient_mu 0.613 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.782 _exptl_absorpt_correction_T_max 0.919 _exptl_absorpt_process_details 'SADABS' _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'normal-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker SMART APEX II area detector' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 51687 _diffrn_reflns_av_R_equivalents 0.0291 _diffrn_reflns_av_sigmaI/netI 0.0344 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -27 _diffrn_reflns_limit_l_max 27 _diffrn_reflns_theta_min 1.59 _diffrn_reflns_theta_max 29.00 _reflns_number_total 18512 _reflns_number_gt 14329 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker APEX2' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _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^)+(0.0661P)^2^+4.2878P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens mixed _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 18512 _refine_ls_number_parameters 1073 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0666 _refine_ls_R_factor_gt 0.0487 _refine_ls_wR_factor_ref 0.1342 _refine_ls_wR_factor_gt 0.1186 _refine_ls_goodness_of_fit_ref 1.034 _refine_ls_restrained_S_all 1.034 _refine_ls_shift/su_max 0.006 _refine_ls_shift/su_mean 0.001 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ru1 Ru 0.583147(16) 0.892387(15) 0.844413(10) 0.02490(6) Uani 1 1 d . . . H1M H 0.6427 0.7765 0.8591 0.030 Uiso 1 1 d R A . Fe1 Fe 0.64426(3) 0.82145(3) 0.636141(17) 0.02273(8) Uani 1 1 d . . . P1 P 0.43910(5) 0.79580(5) 0.86103(3) 0.02403(13) Uani 1 1 d . A . P2 P 0.7630(5) 0.9334(7) 0.8015(5) 0.0283(7) Uani 0.67 1 d P A 1 P2' P 0.7580(12) 0.9206(14) 0.8110(9) 0.039(3) Uani 0.33 1 d P A 2 O1 O 0.5718(3) 0.9018(2) 0.99292(12) 0.0634(8) Uani 1 1 d . . . O2 O 0.4732(2) 1.10853(18) 0.83629(15) 0.0595(7) Uani 1 1 d . . . C1 C 0.60593(19) 0.86651(19) 0.73136(12) 0.0251(5) Uani 1 1 d . A . H1 H 0.5717 0.9279 0.7278 0.030 Uiso 1 1 d R . . C2 C 0.7181(2) 0.8454(2) 0.70701(13) 0.0314(6) Uani 1 1 d . A . C3 C 0.7379(2) 0.7433(2) 0.69828(14) 0.0331(6) Uani 1 1 d . A . H3A H 0.8082 0.7073 0.6819 0.040 Uiso 1 1 calc R . . C4 C 0.6415(2) 0.7013(2) 0.71467(13) 0.0280(5) Uani 1 1 d . A . H4A H 0.6331 0.6315 0.7111 0.034 Uiso 1 1 calc R . . C5 C 0.55908(19) 0.77641(19) 0.73437(12) 0.0236(5) Uani 1 1 d . A . C6 C 0.5872(2) 0.9286(2) 0.56382(14) 0.0349(6) Uani 1 1 d . A . H6A H 0.5398 0.9904 0.5738 0.042 Uiso 1 1 calc R . . C7 C 0.6974(2) 0.9192(2) 0.54886(14) 0.0362(6) Uani 1 1 d . A . H7A H 0.7415 0.9735 0.5457 0.043 Uiso 1 1 calc R . . C8 C 0.7351(2) 0.8186(2) 0.53935(13) 0.0329(6) Uani 1 1 d . A . H8A H 0.8099 0.7904 0.5274 0.040 Uiso 1 1 calc R . . C9 C 0.6468(2) 0.7665(2) 0.54837(13) 0.0291(5) Uani 1 1 d . A . H9A H 0.6488 0.6947 0.5445 0.035 Uiso 1 1 calc R . . C10 C 0.5555(2) 0.8340(2) 0.56379(13) 0.0303(5) Uani 1 1 d . A . H10A H 0.4820 0.8179 0.5733 0.036 Uiso 1 1 calc R . . C11 C 0.44941(19) 0.76461(19) 0.77333(12) 0.0252(5) Uani 1 1 d . . . H11A H 0.4339 0.6954 0.7768 0.030 Uiso 1 1 calc R A . H11B H 0.3997 0.8102 0.7498 0.030 Uiso 1 1 calc R . . C12 C 0.7907(2) 0.9160(3) 0.71127(16) 0.0434(8) Uani 1 1 d . . . H12A H 0.7789 0.9803 0.6814 0.052 Uiso 1 1 calc R A 1 H12B H 0.8641 0.8879 0.6961 0.052 Uiso 1 1 calc R A 1 C13 C 0.4534(2) 0.6718(2) 0.91932(13) 0.0320(6) Uani 1 1 d . . . C14 C 0.4792(3) 0.6878(2) 0.98646(15) 0.0414(7) Uani 1 1 d . A . H14A H 0.4786 0.6249 1.0185 0.062 Uiso 1 1 calc R . . H14B H 0.4270 0.7378 1.0078 0.062 Uiso 1 1 calc R . . H14C H 0.5484 0.7109 0.9758 0.062 Uiso 1 1 calc R . . C15 C 0.5452(2) 0.6049(2) 0.88128(16) 0.0367(6) Uani 1 1 d . A . H15A H 0.5602 0.5442 0.9129 0.055 Uiso 1 1 calc R . . H15B H 0.6070 0.6410 0.8654 0.055 Uiso 1 1 calc R . . H15C H 0.5265 0.5870 0.8414 0.055 Uiso 1 1 calc R . . C16 C 0.3568(3) 0.6152(2) 0.93792(16) 0.0430(7) Uani 1 1 d . A . H16A H 0.3733 0.5482 0.9620 0.065 Uiso 1 1 calc R . . H16B H 0.3358 0.6102 0.8956 0.065 Uiso 1 1 calc R . . H16C H 0.2996 0.6509 0.9680 0.065 Uiso 1 1 calc R . . C17 C 0.3016(2) 0.8585(2) 0.88281(14) 0.0339(6) Uani 1 1 d . . . C18 C 0.2195(2) 0.8001(3) 0.87056(17) 0.0441(7) Uani 1 1 d . A . H18A H 0.1525 0.8420 0.8744 0.066 Uiso 1 1 calc R . . H18B H 0.2115 0.7400 0.9053 0.066 Uiso 1 1 calc R . . H18C H 0.2421 0.7812 0.8243 0.066 Uiso 1 1 calc R . . C19 C 0.2964(3) 0.9597(2) 0.83564(17) 0.0417(7) Uani 1 1 d . A . H19A H 0.2233 0.9849 0.8363 0.063 Uiso 1 1 calc R . . H19B H 0.3336 0.9517 0.7883 0.063 Uiso 1 1 calc R . . H19C H 0.3289 1.0071 0.8522 0.063 Uiso 1 1 calc R . . C20 C 0.2751(3) 0.8775(3) 0.95808(16) 0.0455(8) Uani 1 1 d . A . H20A H 0.2076 0.9182 0.9676 0.068 Uiso 1 1 calc R . . H20B H 0.3292 0.9128 0.9654 0.068 Uiso 1 1 calc R . . H20C H 0.2715 0.8138 0.9892 0.068 Uiso 1 1 calc R . . C21 C 0.8673(5) 0.8437(5) 0.8350(3) 0.0367(13) Uani 0.67 1 d P A 1 C22 C 0.8679(5) 0.8607(6) 0.9072(3) 0.0649(17) Uani 0.67 1 d P A 1 H22A H 0.9182 0.8106 0.9260 0.097 Uiso 0.67 1 calc PR A 1 H22B H 0.7982 0.8552 0.9371 0.097 Uiso 0.67 1 calc PR A 1 H22C H 0.8877 0.9273 0.9048 0.097 Uiso 0.67 1 calc PR A 1 C23 C 0.9790(4) 0.8535(5) 0.7877(3) 0.0563(14) Uani 0.67 1 d P A 1 H23A H 1.0304 0.8088 0.8094 0.084 Uiso 0.67 1 calc PR A 1 H23B H 0.9950 0.9224 0.7817 0.084 Uiso 0.67 1 calc PR A 1 H23C H 0.9816 0.8356 0.7425 0.084 Uiso 0.67 1 calc PR A 1 C21' C 0.8438(11) 0.8197(11) 0.8597(6) 0.036(3) Uani 0.33 1 d P A 2 C22' C 0.7984(7) 0.8069(8) 0.9359(4) 0.0367(19) Uani 0.33 1 d P A 2 H22D H 0.8463 0.7611 0.9599 0.055 Uiso 0.33 1 calc PR A 2 H22E H 0.7314 0.7796 0.9459 0.055 Uiso 0.33 1 calc PR A 2 H22F H 0.7877 0.8716 0.9519 0.055 Uiso 0.33 1 calc PR A 2 C23' C 0.9557(7) 0.8451(9) 0.8430(6) 0.050(3) Uani 0.33 1 d P A 2 H23D H 0.9993 0.7897 0.8636 0.074 Uiso 0.33 1 calc PR A 2 H23E H 0.9576 0.9053 0.8620 0.074 Uiso 0.33 1 calc PR A 2 H23F H 0.9822 0.8568 0.7928 0.074 Uiso 0.33 1 calc PR A 2 C24 C 0.8480(3) 0.7322(3) 0.8344(2) 0.0563(9) Uani 1 1 d . . . H24A H 0.9030 0.6868 0.8493 0.084 Uiso 0.67 1 d PR A 1 H24B H 0.8457 0.7235 0.7887 0.084 Uiso 0.67 1 d PR A 1 H24C H 0.7826 0.7191 0.8656 0.084 Uiso 0.67 1 d PR A 1 H24D H 0.8884 0.6807 0.8587 0.084 Uiso 0.33 1 d PR A 2 H24E H 0.8780 0.7379 0.7856 0.084 Uiso 0.33 1 d PR A 2 H24F H 0.7777 0.7159 0.8435 0.084 Uiso 0.33 1 d PR A 2 C25 C 0.7866(13) 1.0665(10) 0.7994(7) 0.030(2) Uani 0.67 1 d P A 1 C26 C 0.7276(10) 1.1374(8) 0.7498(4) 0.0398(17) Uani 0.67 1 d P A 1 H26A H 0.7211 1.2055 0.7597 0.060 Uiso 0.67 1 calc PR A 1 H26B H 0.6579 1.1170 0.7562 0.060 Uiso 0.67 1 calc PR A 1 H26C H 0.7661 1.1348 0.7019 0.060 Uiso 0.67 1 calc PR A 1 C27 C 0.9012(8) 1.0874(6) 0.7779(5) 0.0390(15) Uani 0.67 1 d P A 1 H27A H 0.9047 1.1595 0.7686 0.059 Uiso 0.67 1 calc PR A 1 H27B H 0.9359 1.0584 0.7362 0.059 Uiso 0.67 1 calc PR A 1 H27C H 0.9362 1.0578 0.8154 0.059 Uiso 0.67 1 calc PR A 1 C28 C 0.7386(7) 1.0952(8) 0.8721(5) 0.0431(19) Uani 0.67 1 d P A 1 H28A H 0.7576 1.1606 0.8739 0.065 Uiso 0.67 1 calc PR A 1 H28B H 0.7651 1.0454 0.9069 0.065 Uiso 0.67 1 calc PR A 1 H28C H 0.6625 1.0976 0.8817 0.065 Uiso 0.67 1 calc PR A 1 C25' C 0.791(3) 1.046(2) 0.8124(16) 0.048(8) Uani 0.33 1 d P A 2 C26' C 0.723(2) 1.1180(18) 0.7730(14) 0.077(8) Uani 0.33 1 d P A 2 H26D H 0.7486 1.1838 0.7633 0.116 Uiso 0.33 1 calc PR A 2 H26E H 0.6516 1.1223 0.8004 0.116 Uiso 0.33 1 calc PR A 2 H26F H 0.7258 1.0954 0.7293 0.116 Uiso 0.33 1 calc PR A 2 C27' C 0.901(2) 1.0620(19) 0.7684(12) 0.067(7) Uani 0.33 1 d P A 2 H27D H 0.9090 1.1332 0.7588 0.101 Uiso 0.33 1 calc PR A 2 H27E H 0.9108 1.0365 0.7247 0.101 Uiso 0.33 1 calc PR A 2 H27F H 0.9529 1.0263 0.7935 0.101 Uiso 0.33 1 calc PR A 2 C28' C 0.7719(15) 1.0712(15) 0.8846(10) 0.050(5) Uani 0.33 1 d P A 2 H28D H 0.7758 1.1425 0.8818 0.074 Uiso 0.33 1 calc PR A 2 H28E H 0.8249 1.0328 0.9079 0.074 Uiso 0.33 1 calc PR A 2 H28F H 0.7026 1.0546 0.9107 0.074 Uiso 0.33 1 calc PR A 2 C29 C 0.5752(3) 0.8980(2) 0.93623(15) 0.0400(7) Uani 1 1 d . A . C30 C 0.5134(2) 1.0295(2) 0.83474(15) 0.0371(6) Uani 1 1 d . A . B1 B 0.8321(2) 0.69788(19) 0.32409(13) 0.0204(5) Uani 1 1 d . . . F1 F 1.00862(14) 0.84580(14) 0.50870(9) 0.0414(4) Uani 1 1 d . . . F2 F 1.07606(13) 0.96379(12) 0.43319(10) 0.0397(4) Uani 1 1 d . . . F3 F 1.12041(12) 0.81091(13) 0.41745(10) 0.0389(4) Uani 1 1 d . . . F4 F 0.70649(13) 1.10945(12) 0.41650(9) 0.0340(4) Uani 1 1 d . . . F5 F 0.77722(14) 1.13516(11) 0.30814(9) 0.0369(4) Uani 1 1 d . . . F6 F 0.64381(12) 1.05273(11) 0.34434(9) 0.0335(3) Uani 1 1 d . . . F7 F 0.39922(17) 0.86661(15) 0.37739(13) 0.0624(6) Uani 1 1 d . . . F8 F 0.44743(15) 0.7699(2) 0.46201(11) 0.0695(7) Uani 1 1 d . . . F9 F 0.34813(13) 0.72231(16) 0.40871(12) 0.0519(5) Uani 1 1 d . . . F10 F 0.48773(18) 0.6492(3) 0.17247(15) 0.0929(11) Uani 1 1 d . . . F11 F 0.6113(3) 0.5332(2) 0.18494(17) 0.0974(10) Uani 1 1 d . . . F12 F 0.6438(2) 0.6702(3) 0.12450(12) 0.0841(9) Uani 1 1 d . . . F13 F 0.9856(2) 0.93705(17) 0.07479(13) 0.0738(8) Uani 1 1 d . . . F14 F 1.01992(16) 0.8233(2) 0.01058(9) 0.0625(6) Uani 1 1 d . . . F15 F 0.86411(15) 0.86003(18) 0.06569(9) 0.0534(5) Uani 1 1 d . . . F16 F 1.2378(6) 0.5854(9) 0.2320(4) 0.099(3) Uani 0.55 1 d P B 1 F17 F 1.2658(5) 0.6004(7) 0.1260(4) 0.088(2) Uani 0.55 1 d P B 1 F18 F 1.1846(7) 0.4864(5) 0.1870(10) 0.135(6) Uani 0.55 1 d P B 1 F16' F 1.2692(5) 0.6211(6) 0.1752(11) 0.122(5) Uani 0.45 1 d P B 2 F17' F 1.2161(8) 0.5346(10) 0.1210(4) 0.089(3) Uani 0.45 1 d P B 2 F18' F 1.1907(8) 0.5016(8) 0.2249(5) 0.089(5) Uani 0.45 1 d P B 2 F19 F 0.8684(3) 0.32601(14) 0.30715(11) 0.0756(8) Uani 1 1 d . . . F20 F 0.99625(17) 0.28292(15) 0.35778(12) 0.0591(6) Uani 1 1 d . . . F21 F 0.84495(16) 0.24404(12) 0.40965(10) 0.0442(4) Uani 1 1 d . . . F22 F 0.73274(18) 0.5118(2) 0.60214(11) 0.0512(6) Uani 0.85 1 d P C 1 F23 F 0.8765(3) 0.5745(2) 0.58121(12) 0.0543(7) Uani 0.85 1 d P C 1 F24 F 0.8744(3) 0.4151(2) 0.60040(13) 0.0550(8) Uani 0.85 1 d P C 1 F22' F 0.8264(12) 0.5793(12) 0.5868(8) 0.042(4) Uiso 0.15 1 d P C 2 F23' F 0.9082(14) 0.4429(14) 0.5909(10) 0.045(5) Uiso 0.15 1 d P C 2 F24' F 0.7516(15) 0.4492(15) 0.6065(10) 0.071(5) Uiso 0.15 1 d P C 2 C31 C 0.84824(18) 0.79682(17) 0.35356(11) 0.0203(4) Uani 1 1 d . . . C32 C 0.93288(18) 0.79691(17) 0.38331(12) 0.0215(4) Uani 1 1 d . . . H32A H 0.9786 0.7374 0.3890 0.026 Uiso 1 1 calc R . . C33 C 0.95176(18) 0.88189(18) 0.40474(12) 0.0213(4) Uani 1 1 d . . . C34 C 0.88740(18) 0.97062(18) 0.39770(12) 0.0220(4) Uani 1 1 d . . . H34A H 0.8999 1.0282 0.4129 0.026 Uiso 1 1 calc R . . C35 C 0.80365(18) 0.97202(17) 0.36752(12) 0.0214(4) Uani 1 1 d . . . C36 C 0.78542(18) 0.88755(17) 0.34562(12) 0.0216(4) Uani 1 1 d . . . H36A H 0.7283 0.8915 0.3245 0.026 Uiso 1 1 calc R . . C37 C 1.0393(2) 0.87578(19) 0.44017(14) 0.0277(5) Uani 1 1 d . . . C38 C 0.7332(2) 1.06647(18) 0.35952(13) 0.0268(5) Uani 1 1 d . . . C39 C 0.71369(19) 0.70277(17) 0.31095(12) 0.0222(4) Uani 1 1 d . . . C40 C 0.62439(19) 0.73301(18) 0.35923(13) 0.0244(5) Uani 1 1 d . . . H40A H 0.6325 0.7555 0.3991 0.029 Uiso 1 1 calc R . . C41 C 0.52386(19) 0.73117(19) 0.35051(14) 0.0270(5) Uani 1 1 d . . . C42 C 0.5088(2) 0.6976(2) 0.29325(15) 0.0323(6) Uani 1 1 d . . . H42A H 0.4406 0.6960 0.2872 0.039 Uiso 1 1 calc R . . C43 C 0.5957(2) 0.6665(2) 0.24545(15) 0.0328(6) Uani 1 1 d . . . C44 C 0.6955(2) 0.66872(19) 0.25404(14) 0.0276(5) Uani 1 1 d . . . H44A H 0.7536 0.6464 0.2202 0.033 Uiso 1 1 calc R . . C45 C 0.4304(2) 0.7709(2) 0.40035(16) 0.0364(6) Uani 1 1 d . . . C46 C 0.5828(3) 0.6296(3) 0.1828(2) 0.0492(9) Uani 1 1 d . . . C47 C 0.92113(19) 0.69816(17) 0.25185(12) 0.0223(4) Uani 1 1 d . . . C48 C 0.90731(19) 0.76554(18) 0.19252(12) 0.0243(5) Uani 1 1 d . . . H48A H 0.8442 0.8088 0.1947 0.029 Uiso 1 1 calc R . . C49 C 0.9827(2) 0.7712(2) 0.13074(13) 0.0279(5) Uani 1 1 d . . . C50 C 1.0756(2) 0.7096(2) 0.12557(14) 0.0310(5) Uani 1 1 d . . . H50A H 1.1266 0.7120 0.0832 0.037 Uiso 1 1 calc R . . C51 C 1.0923(2) 0.6441(2) 0.18387(14) 0.0295(5) Uani 1 1 d . B . C52 C 1.01668(19) 0.63869(19) 0.24563(13) 0.0258(5) Uani 1 1 d . . . H52A H 1.0305 0.5932 0.2847 0.031 Uiso 1 1 calc R . . C53 C 0.9631(2) 0.8471(3) 0.07090(14) 0.0386(7) Uani 1 1 d . . . C54 C 1.1933(2) 0.5777(3) 0.17990(18) 0.0427(7) Uani 1 1 d . . . C55 C 0.84617(18) 0.59477(17) 0.37755(12) 0.0216(4) Uani 1 1 d . . . C56 C 0.86302(19) 0.50297(18) 0.35335(13) 0.0243(5) Uani 1 1 d . . . H56A H 0.8690 0.5025 0.3056 0.029 Uiso 1 1 calc R . . C57 C 0.8713(2) 0.41325(18) 0.39681(14) 0.0274(5) Uani 1 1 d . . . C58 C 0.8620(2) 0.40993(19) 0.46738(14) 0.0286(5) Uani 1 1 d . . . H58A H 0.8672 0.3482 0.4972 0.034 Uiso 1 1 calc R . . C59 C 0.8448(2) 0.49942(19) 0.49248(13) 0.0258(5) Uani 1 1 d . C . C60 C 0.83710(18) 0.58996(17) 0.44861(12) 0.0218(4) Uani 1 1 d . . . H60A H 0.8253 0.6502 0.4675 0.026 Uiso 1 1 calc R . . C61 C 0.8944(3) 0.3174(2) 0.36766(16) 0.0392(7) Uani 1 1 d . . . C62 C 0.8326(2) 0.4988(2) 0.56832(14) 0.0315(5) Uani 1 1 d . . . C1S C 0.0064(5) 0.5232(6) 0.9639(3) 0.0441(15) Uani 0.50 1 d P . 1 H1SA H 0.0007 0.5962 0.9623 0.053 Uiso 0.50 1 calc PR . 1 H1SB H -0.0526 0.5090 0.9468 0.053 Uiso 0.50 1 calc PR . 1 C2S C 0.1079(7) 0.4921(7) 0.9133(5) 0.0490(19) Uani 0.50 1 d P D 1 H2SA H 0.1670 0.5014 0.9324 0.059 Uiso 0.50 1 calc PR D 1 H2SB H 0.1109 0.4200 0.9124 0.059 Uiso 0.50 1 calc PR D 1 C3S C 0.1251(12) 0.5444(10) 0.8405(7) 0.034(2) Uani 0.50 1 d P D 1 H3SA H 0.1913 0.5162 0.8135 0.051 Uiso 0.50 1 calc PR D 1 H3SB H 0.1276 0.6155 0.8398 0.051 Uiso 0.50 1 calc PR D 1 H3SC H 0.0679 0.5357 0.8203 0.051 Uiso 0.50 1 calc PR D 1 Cl1D Cl 0.1493(4) 0.4684(5) 0.9936(2) 0.0795(14) Uani 0.25 1 d P E -2 Cl2D Cl 0.1050(8) 0.5301(9) 0.8572(5) 0.073(3) Uani 0.25 1 d P E -2 C1D C 0.1106(13) 0.4389(15) 0.9257(9) 0.047(4) Uani 0.25 1 d P E -2 H1DA H 0.1589 0.3821 0.9088 0.056 Uiso 0.25 1 calc PR E -2 H1DB H 0.0406 0.4158 0.9434 0.056 Uiso 0.25 1 calc PR E -2 C4S C 0.5097(5) 0.5210(5) 0.5288(3) 0.0297(13) Uani 0.50 1 d P . 1 H4SA H 0.5471 0.5807 0.5097 0.036 Uiso 0.50 1 calc PR . 1 H4SB H 0.5551 0.4714 0.5535 0.036 Uiso 0.50 1 calc PR . 1 C5S C 0.408(2) 0.5500(19) 0.5806(11) 0.035(3) Uani 0.50 1 d P F 1 H5SA H 0.3675 0.4920 0.5973 0.041 Uiso 0.50 1 calc PR F 1 H5SB H 0.3651 0.6043 0.5574 0.041 Uiso 0.50 1 calc PR F 1 C6S C 0.4347(5) 0.5854(5) 0.6435(3) 0.0373(13) Uani 0.50 1 d P F 1 H6SA H 0.3699 0.6027 0.6767 0.056 Uiso 0.50 1 calc PR F 1 H6SB H 0.4732 0.6439 0.6269 0.056 Uiso 0.50 1 calc PR F 1 H6SC H 0.4776 0.5316 0.6662 0.056 Uiso 0.50 1 calc PR F 1 Cl3D Cl 0.3665(6) 0.6262(4) 0.6559(4) 0.098(2) Uani 0.25 1 d P G -2 Cl4D Cl 0.5356(4) 0.5241(4) 0.5676(7) 0.174(6) Uani 0.25 1 d P G -2 C2D C 0.412(4) 0.545(4) 0.598(2) 0.037(8) Uani 0.25 1 d P G -2 H2DA H 0.3858 0.4803 0.6199 0.045 Uiso 0.25 1 calc PR G -2 H2DB H 0.3792 0.5697 0.5580 0.045 Uiso 0.25 1 calc PR G -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 Ru1 0.03201(11) 0.02612(11) 0.01823(10) -0.00757(7) -0.00457(7) -0.00513(8) Fe1 0.02297(17) 0.02758(18) 0.01867(16) -0.00983(13) -0.00056(13) -0.00521(13) P1 0.0279(3) 0.0269(3) 0.0167(3) -0.0046(2) -0.0019(2) -0.0051(2) P2 0.0234(11) 0.0411(15) 0.0251(15) -0.0130(10) -0.0065(9) -0.0065(10) P2' 0.041(3) 0.052(6) 0.035(6) -0.028(5) -0.006(3) -0.011(3) O1 0.119(2) 0.0532(15) 0.0270(11) -0.0077(10) -0.0235(13) -0.0252(15) O2 0.0613(16) 0.0323(12) 0.0729(18) -0.0060(11) 0.0012(13) 0.0026(11) C1 0.0245(12) 0.0313(13) 0.0218(11) -0.0121(9) -0.0022(9) -0.0050(10) C2 0.0259(12) 0.0470(16) 0.0242(12) -0.0155(11) -0.0011(10) -0.0089(11) C3 0.0267(13) 0.0476(16) 0.0271(13) -0.0161(12) -0.0057(10) 0.0021(11) C4 0.0308(13) 0.0307(13) 0.0218(11) -0.0063(10) -0.0056(10) 0.0012(10) C5 0.0260(12) 0.0296(12) 0.0161(10) -0.0063(9) -0.0031(9) -0.0050(9) C6 0.0478(17) 0.0314(14) 0.0242(12) -0.0049(10) -0.0054(11) -0.0044(12) C7 0.0481(17) 0.0369(15) 0.0227(12) -0.0062(11) 0.0025(11) -0.0180(13) C8 0.0331(14) 0.0451(16) 0.0205(12) -0.0135(11) 0.0038(10) -0.0102(12) C9 0.0315(13) 0.0361(14) 0.0207(11) -0.0128(10) -0.0015(10) -0.0040(11) C10 0.0328(13) 0.0378(14) 0.0226(12) -0.0097(10) -0.0076(10) -0.0027(11) C11 0.0254(12) 0.0312(12) 0.0195(11) -0.0059(9) -0.0028(9) -0.0065(10) C12 0.0303(14) 0.072(2) 0.0349(15) -0.0318(15) 0.0051(12) -0.0206(14) C13 0.0452(16) 0.0278(13) 0.0223(12) 0.0006(10) -0.0066(11) -0.0094(11) C14 0.062(2) 0.0378(16) 0.0254(13) 0.0042(11) -0.0142(13) -0.0126(14) C15 0.0462(17) 0.0257(13) 0.0365(15) -0.0010(11) -0.0092(13) -0.0032(12) C16 0.0516(19) 0.0410(16) 0.0349(15) -0.0024(13) -0.0008(13) -0.0194(14) C17 0.0282(13) 0.0445(16) 0.0259(13) -0.0112(11) 0.0014(10) -0.0004(11) C18 0.0295(14) 0.066(2) 0.0362(16) -0.0127(15) -0.0025(12) -0.0071(14) C19 0.0386(16) 0.0430(17) 0.0397(16) -0.0104(13) -0.0053(13) 0.0069(13) C20 0.0392(16) 0.067(2) 0.0293(15) -0.0217(14) 0.0009(12) 0.0003(15) C21 0.040(3) 0.046(4) 0.030(3) -0.010(3) -0.017(3) -0.002(2) C22 0.066(4) 0.092(5) 0.040(3) -0.020(3) -0.025(3) 0.014(3) C23 0.041(3) 0.062(4) 0.068(4) -0.016(3) -0.011(3) -0.004(2) C21' 0.043(7) 0.042(7) 0.024(6) 0.000(5) -0.014(5) -0.005(5) C22' 0.035(4) 0.055(5) 0.025(4) -0.003(4) -0.019(3) -0.004(4) C23' 0.027(4) 0.079(8) 0.053(6) -0.021(5) -0.023(4) -0.002(5) C24 0.046(2) 0.056(2) 0.070(2) -0.0001(18) -0.0317(18) 0.0005(16) C25 0.039(3) 0.033(5) 0.021(4) -0.011(4) 0.001(3) -0.016(3) C26 0.049(3) 0.031(5) 0.039(3) 0.000(3) -0.008(3) -0.015(3) C27 0.044(3) 0.052(4) 0.027(3) -0.014(3) 0.003(2) -0.033(3) C28 0.053(5) 0.052(4) 0.030(3) -0.018(3) -0.003(3) -0.019(3) C25' 0.054(10) 0.058(16) 0.040(13) -0.003(9) -0.012(8) -0.038(10) C26' 0.076(12) 0.020(8) 0.14(3) -0.004(13) -0.030(18) -0.022(7) C27' 0.083(11) 0.097(16) 0.038(8) -0.036(8) 0.008(7) -0.069(11) C28' 0.064(12) 0.058(11) 0.036(8) -0.023(7) 0.008(7) -0.046(9) C29 0.063(2) 0.0355(15) 0.0253(13) -0.0071(11) -0.0113(13) -0.0133(14) C30 0.0418(16) 0.0327(14) 0.0322(14) -0.0045(11) 0.0008(12) -0.0056(12) B1 0.0231(12) 0.0193(11) 0.0194(11) -0.0049(9) -0.0038(9) -0.0031(9) F1 0.0453(10) 0.0532(11) 0.0297(8) -0.0015(7) -0.0189(7) -0.0066(8) F2 0.0371(9) 0.0307(8) 0.0597(11) -0.0069(8) -0.0223(8) -0.0111(7) F3 0.0260(8) 0.0389(9) 0.0566(11) -0.0154(8) -0.0159(7) 0.0029(7) F4 0.0358(8) 0.0297(8) 0.0386(9) -0.0163(7) -0.0102(7) 0.0068(6) F5 0.0445(10) 0.0227(7) 0.0397(9) 0.0056(6) -0.0100(7) -0.0042(7) F6 0.0303(8) 0.0273(8) 0.0475(10) -0.0104(7) -0.0178(7) 0.0033(6) F7 0.0547(13) 0.0419(11) 0.0846(16) -0.0281(11) -0.0010(11) 0.0110(9) F8 0.0305(10) 0.138(2) 0.0468(12) -0.0497(14) -0.0044(8) 0.0053(12) F9 0.0253(9) 0.0605(12) 0.0724(14) -0.0302(11) 0.0019(9) -0.0097(8) F10 0.0439(13) 0.174(3) 0.0895(19) -0.089(2) -0.0309(12) 0.0083(15) F11 0.146(3) 0.0700(17) 0.106(2) -0.0617(17) -0.063(2) 0.0100(17) F12 0.0840(18) 0.142(3) 0.0437(13) -0.0428(15) -0.0158(12) -0.0283(17) F13 0.120(2) 0.0511(13) 0.0630(14) 0.0234(11) -0.0547(15) -0.0327(13) F14 0.0468(11) 0.1069(19) 0.0206(8) 0.0023(10) 0.0028(8) 0.0007(11) F15 0.0385(10) 0.0896(16) 0.0269(9) 0.0017(9) -0.0104(7) 0.0011(10) F16 0.047(3) 0.167(9) 0.084(4) -0.051(4) -0.033(3) 0.051(4) F17 0.047(3) 0.104(6) 0.067(4) 0.017(3) 0.029(3) 0.027(3) F18 0.048(4) 0.032(3) 0.316(18) -0.043(7) -0.017(9) 0.005(2) F16' 0.021(3) 0.060(4) 0.293(16) -0.057(9) -0.032(7) 0.000(3) F17' 0.073(5) 0.119(7) 0.074(5) -0.057(5) -0.018(4) 0.055(5) F18' 0.055(6) 0.076(7) 0.081(5) 0.035(5) 0.023(4) 0.042(6) F19 0.167(3) 0.0273(9) 0.0494(12) -0.0088(9) -0.0529(15) -0.0129(13) F20 0.0593(13) 0.0379(10) 0.0732(15) -0.0283(10) 0.0115(11) -0.0036(9) F21 0.0608(12) 0.0235(8) 0.0555(11) -0.0019(7) -0.0234(9) -0.0145(8) F22 0.0388(12) 0.083(2) 0.0253(10) -0.0108(11) 0.0010(9) 0.0023(12) F23 0.077(2) 0.0668(17) 0.0292(12) -0.0098(10) -0.0129(13) -0.0355(16) F24 0.089(2) 0.0426(16) 0.0288(12) -0.0038(11) -0.0220(14) 0.0207(16) C31 0.0228(11) 0.0199(10) 0.0179(10) -0.0046(8) -0.0021(8) -0.0039(8) C32 0.0224(11) 0.0202(10) 0.0205(10) -0.0022(8) -0.0028(8) -0.0030(8) C33 0.0207(11) 0.0251(11) 0.0182(10) -0.0031(8) -0.0031(8) -0.0052(9) C34 0.0244(11) 0.0225(11) 0.0196(10) -0.0051(8) -0.0018(9) -0.0067(9) C35 0.0243(11) 0.0193(10) 0.0203(10) -0.0039(8) -0.0040(9) -0.0018(8) C36 0.0231(11) 0.0221(11) 0.0201(10) -0.0042(8) -0.0041(9) -0.0043(9) C37 0.0279(12) 0.0256(12) 0.0328(13) -0.0056(10) -0.0100(10) -0.0066(10) C38 0.0308(13) 0.0217(11) 0.0298(12) -0.0050(9) -0.0110(10) -0.0005(9) C39 0.0242(11) 0.0183(10) 0.0251(11) -0.0051(8) -0.0059(9) -0.0028(8) C40 0.0256(12) 0.0247(11) 0.0250(11) -0.0075(9) -0.0061(9) -0.0041(9) C41 0.0226(12) 0.0253(12) 0.0348(13) -0.0104(10) -0.0060(10) -0.0020(9) C42 0.0267(13) 0.0344(14) 0.0418(15) -0.0166(12) -0.0116(11) -0.0027(10) C43 0.0324(14) 0.0355(14) 0.0372(14) -0.0171(12) -0.0126(11) -0.0025(11) C44 0.0274(12) 0.0283(12) 0.0295(13) -0.0125(10) -0.0052(10) -0.0025(10) C45 0.0257(13) 0.0444(16) 0.0440(16) -0.0204(13) -0.0081(11) -0.0014(11) C46 0.0397(17) 0.066(2) 0.055(2) -0.0367(18) -0.0178(15) -0.0009(15) C47 0.0240(11) 0.0208(11) 0.0233(11) -0.0067(9) -0.0046(9) -0.0034(9) C48 0.0255(12) 0.0257(11) 0.0230(11) -0.0065(9) -0.0041(9) -0.0056(9) C49 0.0287(13) 0.0360(14) 0.0208(11) -0.0044(10) -0.0058(9) -0.0092(10) C50 0.0283(13) 0.0397(15) 0.0248(12) -0.0101(11) 0.0017(10) -0.0102(11) C51 0.0252(12) 0.0316(13) 0.0313(13) -0.0088(10) -0.0026(10) -0.0031(10) C52 0.0259(12) 0.0244(11) 0.0273(12) -0.0060(9) -0.0039(9) -0.0042(9) C53 0.0340(15) 0.0574(19) 0.0233(13) -0.0019(12) -0.0049(11) -0.0100(13) C54 0.0288(15) 0.0464(18) 0.0455(18) -0.0078(14) 0.0020(12) 0.0026(13) C55 0.0198(10) 0.0226(11) 0.0235(11) -0.0054(9) -0.0041(9) -0.0047(8) C56 0.0263(12) 0.0241(11) 0.0233(11) -0.0062(9) -0.0041(9) -0.0054(9) C57 0.0335(13) 0.0213(11) 0.0299(13) -0.0067(9) -0.0080(10) -0.0056(10) C58 0.0349(14) 0.0225(12) 0.0282(12) -0.0006(9) -0.0083(10) -0.0049(10) C59 0.0274(12) 0.0266(12) 0.0224(11) -0.0042(9) -0.0049(9) -0.0009(9) C60 0.0219(11) 0.0217(11) 0.0218(11) -0.0053(9) -0.0033(9) -0.0024(8) C61 0.060(2) 0.0232(13) 0.0384(15) -0.0061(11) -0.0156(14) -0.0080(12) C62 0.0371(14) 0.0304(13) 0.0265(13) -0.0033(10) -0.0083(11) -0.0017(11) C1S 0.036(3) 0.059(4) 0.034(3) -0.007(3) -0.010(2) 0.009(3) C2S 0.043(4) 0.056(5) 0.045(5) -0.009(4) -0.001(3) -0.009(4) C3S 0.037(6) 0.037(4) 0.024(5) -0.012(3) 0.005(4) -0.002(3) Cl1D 0.066(3) 0.123(4) 0.056(2) -0.024(3) -0.003(2) -0.036(3) Cl2D 0.053(4) 0.105(6) 0.054(6) -0.026(4) 0.004(3) 0.006(3) C1D 0.039(8) 0.059(10) 0.046(9) -0.024(9) 0.005(6) -0.021(8) C4S 0.014(3) 0.032(3) 0.048(3) 0.001(2) -0.017(2) -0.008(2) C5S 0.027(6) 0.032(6) 0.045(8) 0.003(5) -0.010(5) -0.015(4) C6S 0.035(3) 0.028(3) 0.044(3) -0.001(2) 0.003(3) -0.012(2) Cl3D 0.137(6) 0.069(3) 0.118(5) -0.002(3) -0.076(4) -0.039(3) Cl4D 0.030(2) 0.046(3) 0.400(17) 0.006(6) 0.011(5) -0.010(2) C2D 0.026(9) 0.030(8) 0.06(2) 0.011(13) -0.023(15) -0.006(6) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ru1 C29 1.847(3) . ? Ru1 C30 1.970(3) . ? Ru1 C1 2.315(2) . ? Ru1 P2' 2.329(17) . ? Ru1 P1 2.4152(7) . ? Ru1 P2 2.449(8) . ? Ru1 H1M 1.6787 . ? Fe1 C2 2.023(3) . ? Fe1 C8 2.033(3) . ? Fe1 C3 2.040(3) . ? Fe1 C9 2.043(2) . ? Fe1 C1 2.050(2) . ? Fe1 C7 2.052(3) . ? Fe1 C5 2.062(2) . ? Fe1 C10 2.066(3) . ? Fe1 C4 2.066(3) . ? Fe1 C6 2.074(3) . ? P1 C11 1.867(2) . ? P1 C17 1.886(3) . ? P1 C13 1.898(3) . ? P2 C12 1.822(9) . ? P2 C21 1.886(10) . ? P2 C25 1.892(17) . ? P2' C25' 1.85(4) . ? P2' C21' 1.94(2) . ? P2' C12 1.965(17) . ? O1 C29 1.146(4) . ? O2 C30 1.140(4) . ? C1 C5 1.453(3) . ? C1 C2 1.454(4) . ? C1 H1 0.8966 . ? C2 C3 1.423(4) . ? C2 C12 1.496(4) . ? C3 C4 1.425(4) . ? C3 H3A 1.0000 . ? C4 C5 1.423(3) . ? C4 H4A 1.0000 . ? C5 C11 1.494(3) . ? C6 C7 1.414(4) . ? C6 C10 1.426(4) . ? C6 H6A 1.0000 . ? C7 C8 1.429(4) . ? C7 H7A 1.0000 . ? C8 C9 1.423(4) . ? C8 H8A 1.0000 . ? C9 C10 1.421(4) . ? C9 H9A 1.0000 . ? C10 H10A 1.0000 . ? C11 H11A 0.9900 . ? C11 H11B 0.9900 . ? C12 H12A 0.9900 . ? C12 H12B 0.9900 . ? C13 C16 1.534(4) . ? C13 C14 1.540(4) . ? C13 C15 1.546(4) . ? C14 H14A 0.9800 . ? C14 H14B 0.9800 . ? C14 H14C 0.9800 . ? C15 H15A 0.9800 . ? C15 H15B 0.9800 . ? C15 H15C 0.9800 . ? C16 H16A 0.9800 . ? C16 H16B 0.9800 . ? C16 H16C 0.9800 . ? C17 C20 1.536(4) . ? C17 C19 1.537(4) . ? C17 C18 1.540(4) . ? C18 H18A 0.9800 . ? C18 H18B 0.9800 . ? C18 H18C 0.9800 . ? C19 H19A 0.9800 . ? C19 H19B 0.9800 . ? C19 H19C 0.9800 . ? C20 H20A 0.9800 . ? C20 H20B 0.9800 . ? C20 H20C 0.9800 . ? C21 C22 1.520(8) . ? C21 C23 1.566(9) . ? C21 C24 1.594(8) . ? C22 H22A 0.9800 . ? C22 H22B 0.9800 . ? C22 H22C 0.9800 . ? C23 H23A 0.9800 . ? C23 H23B 0.9800 . ? C23 H23C 0.9800 . ? C21' C24 1.379(16) . ? C21' C22' 1.497(14) . ? C21' C23' 1.523(17) . ? C22' H22D 0.9800 . ? C22' H22E 0.9800 . ? C22' H22F 0.9800 . ? C23' H23D 0.9800 . ? C23' H23E 0.9800 . ? C23' H23F 0.9800 . ? C24 H24A 0.9600 . ? C24 H24B 0.9600 . ? C24 H24C 0.9600 . ? C24 H24D 0.9599 . ? C24 H24E 0.9600 . ? C24 H24F 0.9599 . ? C25 C27 1.54(2) . ? C25 C26 1.541(18) . ? C25 C28 1.549(15) . ? C26 H26A 0.9800 . ? C26 H26B 0.9800 . ? C26 H26C 0.9800 . ? C27 H27A 0.9800 . ? C27 H27B 0.9800 . ? C27 H27C 0.9800 . ? C28 H28A 0.9800 . ? C28 H28B 0.9800 . ? C28 H28C 0.9800 . ? C25' C26' 1.49(4) . ? C25' C28' 1.51(4) . ? C25' C27' 1.53(5) . ? C26' H26D 0.9800 . ? C26' H26E 0.9800 . ? C26' H26F 0.9800 . ? C27' H27D 0.9800 . ? C27' H27E 0.9800 . ? C27' H27F 0.9800 . ? C28' H28D 0.9800 . ? C28' H28E 0.9800 . ? C28' H28F 0.9800 . ? B1 C55 1.633(3) . ? B1 C47 1.636(3) . ? B1 C31 1.643(3) . ? B1 C39 1.652(4) . ? F1 C37 1.347(3) . ? F2 C37 1.342(3) . ? F3 C37 1.337(3) . ? F4 C38 1.336(3) . ? F5 C38 1.347(3) . ? F6 C38 1.348(3) . ? F7 C45 1.351(4) . ? F8 C45 1.318(4) . ? F9 C45 1.327(3) . ? F10 C46 1.314(4) . ? F11 C46 1.319(5) . ? F12 C46 1.333(5) . ? F13 C53 1.335(4) . ? F14 C53 1.335(3) . ? F15 C53 1.331(3) . ? F16 C54 1.357(7) . ? F17 C54 1.289(6) . ? F18 C54 1.256(8) . ? F16' C54 1.224(7) . ? F17' C54 1.373(7) . ? F18' C54 1.252(8) . ? F19 C61 1.332(4) . ? F20 C61 1.346(4) . ? F21 C61 1.333(4) . ? F22 C62 1.338(4) . ? F23 C62 1.361(4) . ? F24 C62 1.329(4) . ? F22' C62 1.217(16) . ? F23' C62 1.30(2) . ? F24' C62 1.36(2) . ? C31 C36 1.400(3) . ? C31 C32 1.403(3) . ? C32 C33 1.394(3) . ? C32 H32A 0.9500 . ? C33 C34 1.388(3) . ? C33 C37 1.497(3) . ? C34 C35 1.394(3) . ? C34 H34A 0.9500 . ? C35 C36 1.389(3) . ? C35 C38 1.491(3) . ? C36 H36A 0.9500 . ? C39 C40 1.402(3) . ? C39 C44 1.404(3) . ? C40 C41 1.397(3) . ? C40 H40A 0.9500 . ? C41 C42 1.390(4) . ? C41 C45 1.496(4) . ? C42 C43 1.380(4) . ? C42 H42A 0.9500 . ? C43 C44 1.388(4) . ? C43 C46 1.504(4) . ? C44 H44A 0.9500 . ? C47 C52 1.397(3) . ? C47 C48 1.406(3) . ? C48 C49 1.392(3) . ? C48 H48A 0.9500 . ? C49 C50 1.383(4) . ? C49 C53 1.493(4) . ? C50 C51 1.388(4) . ? C50 H50A 0.9500 . ? C51 C52 1.394(4) . ? C51 C54 1.501(4) . ? C52 H52A 0.9500 . ? C55 C60 1.401(3) . ? C55 C56 1.404(3) . ? C56 C57 1.383(4) . ? C56 H56A 0.9500 . ? C57 C58 1.393(4) . ? C57 C61 1.501(4) . ? C58 C59 1.382(3) . ? C58 H58A 0.9500 . ? C59 C60 1.395(3) . ? C59 C62 1.499(4) . ? C60 H60A 0.9500 . ? C1S C1S 1.460(12) 2_567 ? C1S C2S 1.535(10) . ? C1S H1SA 0.9900 . ? C1S H1SB 0.9900 . ? C2S C3S 1.493(15) . ? C2S H2SA 0.9900 . ? C2S H2SB 0.9900 . ? C3S H3SA 0.9800 . ? C3S H3SB 0.9800 . ? C3S H3SC 0.9800 . ? Cl1D C1D 1.711(17) . ? Cl2D C1D 1.69(2) . ? C1D H1DA 0.9900 . ? C1D H1DB 0.9900 . ? C4S C4S 1.483(12) 2_666 ? C4S C5S 1.54(3) . ? C4S H4SA 0.9900 . ? C4S H4SB 0.9900 . ? C5S C6S 1.58(2) . ? C5S H5SA 0.9900 . ? C5S H5SB 0.9900 . ? C6S H6SA 0.9800 . ? C6S H6SB 0.9800 . ? C6S H6SC 0.9800 . ? Cl3D C2D 1.71(5) . ? Cl4D C2D 1.61(6) . ? C2D H2DA 0.9900 . ? C2D H2DB 0.9900 . ? 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 C29 Ru1 C30 89.07(13) . . ? C29 Ru1 C1 172.80(12) . . ? C30 Ru1 C1 98.06(11) . . ? C29 Ru1 P2' 93.1(4) . . ? C30 Ru1 P2' 101.4(5) . . ? C1 Ru1 P2' 84.5(4) . . ? C29 Ru1 P1 97.95(10) . . ? C30 Ru1 P1 101.67(9) . . ? C1 Ru1 P1 81.64(6) . . ? P2' Ru1 P1 154.5(4) . . ? C29 Ru1 P2 96.3(2) . . ? C30 Ru1 P2 97.5(2) . . ? C1 Ru1 P2 81.8(2) . . ? P2' Ru1 P2 5.0(7) . . ? P1 Ru1 P2 156.20(19) . . ? C29 Ru1 H1M 86.4 . . ? C30 Ru1 H1M 175.4 . . ? C1 Ru1 H1M 86.5 . . ? P2' Ru1 H1M 78.5 . . ? P1 Ru1 H1M 79.4 . . ? P2 Ru1 H1M 82.6 . . ? C2 Fe1 C8 115.14(11) . . ? C2 Fe1 C3 41.00(12) . . ? C8 Fe1 C3 103.35(12) . . ? C2 Fe1 C9 150.33(11) . . ? C8 Fe1 C9 40.88(11) . . ? C3 Fe1 C9 116.83(11) . . ? C2 Fe1 C1 41.83(10) . . ? C8 Fe1 C1 152.67(11) . . ? C3 Fe1 C1 68.84(10) . . ? C9 Fe1 C1 166.13(10) . . ? C2 Fe1 C7 105.18(12) . . ? C8 Fe1 C7 40.95(12) . . ? C3 Fe1 C7 123.36(13) . . ? C9 Fe1 C7 68.37(11) . . ? C1 Fe1 C7 120.33(11) . . ? C2 Fe1 C5 70.16(10) . . ? C8 Fe1 C5 161.84(11) . . ? C3 Fe1 C5 68.62(10) . . ? C9 Fe1 C5 126.84(10) . . ? C1 Fe1 C5 41.38(10) . . ? C7 Fe1 C5 156.95(11) . . ? C2 Fe1 C10 165.74(12) . . ? C8 Fe1 C10 68.43(11) . . ? C3 Fe1 C10 153.24(11) . . ? C9 Fe1 C10 40.46(10) . . ? C1 Fe1 C10 129.77(10) . . ? C7 Fe1 C10 67.89(12) . . ? C5 Fe1 C10 111.02(11) . . ? C2 Fe1 C4 69.21(11) . . ? C8 Fe1 C4 123.30(11) . . ? C3 Fe1 C4 40.60(11) . . ? C9 Fe1 C4 106.88(11) . . ? C1 Fe1 C4 68.54(10) . . ? C7 Fe1 C4 160.71(12) . . ? C5 Fe1 C4 40.32(10) . . ? C10 Fe1 C4 121.45(11) . . ? C2 Fe1 C6 126.60(12) . . ? C8 Fe1 C6 68.24(12) . . ? C3 Fe1 C6 161.97(12) . . ? C9 Fe1 C6 67.94(11) . . ? C1 Fe1 C6 110.90(11) . . ? C7 Fe1 C6 40.09(12) . . ? C5 Fe1 C6 123.93(11) . . ? C10 Fe1 C6 40.29(11) . . ? C4 Fe1 C6 157.26(12) . . ? C11 P1 C17 102.51(12) . . ? C11 P1 C13 105.69(12) . . ? C17 P1 C13 110.82(13) . . ? C11 P1 Ru1 103.69(8) . . ? C17 P1 Ru1 119.12(10) . . ? C13 P1 Ru1 113.21(9) . . ? C12 P2 C21 102.2(4) . . ? C12 P2 C25 105.4(6) . . ? C21 P2 C25 110.5(7) . . ? C12 P2 Ru1 102.5(3) . . ? C21 P2 Ru1 116.9(5) . . ? C25 P2 Ru1 117.2(6) . . ? C25' P2' C21' 110.2(15) . . ? C25' P2' C12 101.5(14) . . ? C21' P2' C12 112.5(9) . . ? C25' P2' Ru1 118.2(14) . . ? C21' P2' Ru1 111.6(10) . . ? C12 P2' Ru1 102.3(6) . . ? C5 C1 C2 107.7(2) . . ? C5 C1 Fe1 69.74(13) . . ? C2 C1 Fe1 68.08(13) . . ? C5 C1 Ru1 106.66(16) . . ? C2 C1 Ru1 104.80(16) . . ? Fe1 C1 Ru1 169.54(14) . . ? C5 C1 H1 124.0 . . ? C2 C1 H1 123.8 . . ? Fe1 C1 H1 108.8 . . ? Ru1 C1 H1 81.5 . . ? C3 C2 C1 106.9(2) . . ? C3 C2 C12 130.2(3) . . ? C1 C2 C12 120.9(2) . . ? C3 C2 Fe1 70.16(15) . . ? C1 C2 Fe1 70.09(14) . . ? C12 C2 Fe1 136.9(2) . . ? C2 C3 C4 109.3(2) . . ? C2 C3 Fe1 68.85(16) . . ? C4 C3 Fe1 70.67(15) . . ? C2 C3 H3A 125.4 . . ? C4 C3 H3A 125.4 . . ? Fe1 C3 H3A 125.4 . . ? C5 C4 C3 108.6(2) . . ? C5 C4 Fe1 69.68(14) . . ? C3 C4 Fe1 68.72(16) . . ? C5 C4 H4A 125.7 . . ? C3 C4 H4A 125.7 . . ? Fe1 C4 H4A 125.7 . . ? C4 C5 C1 107.4(2) . . ? C4 C5 C11 128.7(2) . . ? C1 C5 C11 121.1(2) . . ? C4 C5 Fe1 70.00(14) . . ? C1 C5 Fe1 68.89(13) . . ? C11 C5 Fe1 140.97(18) . . ? C7 C6 C10 108.1(3) . . ? C7 C6 Fe1 69.09(17) . . ? C10 C6 Fe1 69.54(16) . . ? C7 C6 H6A 125.9 . . ? C10 C6 H6A 125.9 . . ? Fe1 C6 H6A 125.9 . . ? C6 C7 C8 108.3(2) . . ? C6 C7 Fe1 70.82(16) . . ? C8 C7 Fe1 68.81(16) . . ? C6 C7 H7A 125.9 . . ? C8 C7 H7A 125.9 . . ? Fe1 C7 H7A 125.9 . . ? C9 C8 C7 107.5(3) . . ? C9 C8 Fe1 69.94(14) . . ? C7 C8 Fe1 70.24(15) . . ? C9 C8 H8A 126.2 . . ? C7 C8 H8A 126.2 . . ? Fe1 C8 H8A 126.2 . . ? C10 C9 C8 108.3(2) . . ? C10 C9 Fe1 70.65(14) . . ? C8 C9 Fe1 69.18(14) . . ? C10 C9 H9A 125.9 . . ? C8 C9 H9A 125.9 . . ? Fe1 C9 H9A 125.9 . . ? C9 C10 C6 107.8(3) . . ? C9 C10 Fe1 68.89(15) . . ? C6 C10 Fe1 70.17(16) . . ? C9 C10 H10A 126.1 . . ? C6 C10 H10A 126.1 . . ? Fe1 C10 H10A 126.1 . . ? C5 C11 P1 106.17(16) . . ? C5 C11 H11A 110.5 . . ? P1 C11 H11A 110.5 . . ? C5 C11 H11B 110.5 . . ? P1 C11 H11B 110.5 . . ? H11A C11 H11B 108.7 . . ? C2 C12 P2 106.5(3) . . ? C2 C12 P2' 101.7(6) . . ? P2 C12 P2' 5.8(9) . . ? C2 C12 H12A 110.4 . . ? P2 C12 H12A 110.4 . . ? P2' C12 H12A 115.7 . . ? C2 C12 H12B 110.4 . . ? P2 C12 H12B 110.4 . . ? P2' C12 H12B 109.8 . . ? H12A C12 H12B 108.6 . . ? C16 C13 C14 108.9(2) . . ? C16 C13 C15 107.3(2) . . ? C14 C13 C15 108.3(3) . . ? C16 C13 P1 114.0(2) . . ? C14 C13 P1 109.87(19) . . ? C15 C13 P1 108.24(18) . . ? C13 C14 H14A 109.5 . . ? C13 C14 H14B 109.5 . . ? H14A C14 H14B 109.5 . . ? C13 C14 H14C 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? C13 C15 H15A 109.5 . . ? C13 C15 H15B 109.5 . . ? H15A C15 H15B 109.5 . . ? C13 C15 H15C 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? C13 C16 H16A 109.5 . . ? C13 C16 H16B 109.5 . . ? H16A C16 H16B 109.5 . . ? C13 C16 H16C 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? C20 C17 C19 108.2(3) . . ? C20 C17 C18 110.5(2) . . ? C19 C17 C18 106.8(3) . . ? C20 C17 P1 109.3(2) . . ? C19 C17 P1 108.14(19) . . ? C18 C17 P1 113.8(2) . . ? C17 C18 H18A 109.5 . . ? C17 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? C17 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? C17 C19 H19A 109.5 . . ? C17 C19 H19B 109.5 . . ? H19A C19 H19B 109.5 . . ? C17 C19 H19C 109.5 . . ? H19A C19 H19C 109.5 . . ? H19B C19 H19C 109.5 . . ? C17 C20 H20A 109.5 . . ? C17 C20 H20B 109.5 . . ? H20A C20 H20B 109.5 . . ? C17 C20 H20C 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? C22 C21 C23 108.8(5) . . ? C22 C21 C24 111.7(5) . . ? C23 C21 C24 103.8(5) . . ? C22 C21 P2 109.5(5) . . ? C23 C21 P2 113.2(5) . . ? C24 C21 P2 109.7(5) . . ? C24 C21' C22' 110.7(9) . . ? C24 C21' C23' 106.1(11) . . ? C22' C21' C23' 111.1(10) . . ? C24 C21' P2' 107.2(9) . . ? C22' C21' P2' 110.6(10) . . ? C23' C21' P2' 110.9(10) . . ? C21' C22' H22D 109.5 . . ? C21' C22' H22E 109.5 . . ? H22D C22' H22E 109.5 . . ? C21' C22' H22F 109.5 . . ? H22D C22' H22F 109.5 . . ? H22E C22' H22F 109.5 . . ? C21' C23' H23D 109.5 . . ? C21' C23' H23E 109.5 . . ? H23D C23' H23E 109.5 . . ? C21' C23' H23F 109.5 . . ? H23D C23' H23F 109.5 . . ? H23E C23' H23F 109.5 . . ? C21' C24 C21 21.3(4) . . ? C21' C24 H24A 107.7 . . ? C21 C24 H24A 109.6 . . ? C21' C24 H24B 128.5 . . ? C21 C24 H24B 110.4 . . ? H24A C24 H24B 109.5 . . ? C21' C24 H24C 89.8 . . ? C21 C24 H24C 108.4 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 109.5 . . ? C21' C24 H24D 108.7 . . ? C21 C24 H24D 116.1 . . ? H24A C24 H24D 14.8 . . ? H24B C24 H24D 116.3 . . ? H24C C24 H24D 94.6 . . ? C21' C24 H24E 112.5 . . ? C21 C24 H24E 91.3 . . ? H24A C24 H24E 97.1 . . ? H24B C24 H24E 29.3 . . ? H24C C24 H24E 138.3 . . ? H24D C24 H24E 109.5 . . ? C21' C24 H24F 107.2 . . ? C21 C24 H24F 119.1 . . ? H24A C24 H24F 122.7 . . ? H24B C24 H24F 80.7 . . ? H24C C24 H24F 28.8 . . ? H24D C24 H24F 109.5 . . ? H24E C24 H24F 109.5 . . ? C27 C25 C26 107.8(11) . . ? C27 C25 C28 108.8(11) . . ? C26 C25 C28 106.1(9) . . ? C27 C25 P2 115.7(9) . . ? C26 C25 P2 109.9(10) . . ? C28 C25 P2 108.2(10) . . ? C26' C25' C28' 109(3) . . ? C26' C25' C27' 102(3) . . ? C28' C25' C27' 114(3) . . ? C26' C25' P2' 107(2) . . ? C28' C25' P2' 113(2) . . ? C27' C25' P2' 111(2) . . ? C25' C26' H26D 109.5 . . ? C25' C26' H26E 109.4 . . ? H26D C26' H26E 109.5 . . ? C25' C26' H26F 109.5 . . ? H26D C26' H26F 109.5 . . ? H26E C26' H26F 109.5 . . ? C25' C27' H27D 109.5 . . ? C25' C27' H27E 109.5 . . ? H27D C27' H27E 109.5 . . ? C25' C27' H27F 109.5 . . ? H27D C27' H27F 109.5 . . ? H27E C27' H27F 109.5 . . ? C25' C28' H28D 109.5 . . ? C25' C28' H28E 109.5 . . ? H28D C28' H28E 109.5 . . ? C25' C28' H28F 109.5 . . ? H28D C28' H28F 109.5 . . ? H28E C28' H28F 109.5 . . ? O1 C29 Ru1 178.9(3) . . ? O2 C30 Ru1 172.8(3) . . ? C55 B1 C47 111.51(19) . . ? C55 B1 C31 113.04(19) . . ? C47 B1 C31 103.69(18) . . ? C55 B1 C39 104.88(18) . . ? C47 B1 C39 111.63(19) . . ? C31 B1 C39 112.30(19) . . ? C36 C31 C32 115.9(2) . . ? C36 C31 B1 123.0(2) . . ? C32 C31 B1 120.8(2) . . ? C33 C32 C31 121.8(2) . . ? C33 C32 H32A 119.1 . . ? C31 C32 H32A 119.1 . . ? C34 C33 C32 121.4(2) . . ? C34 C33 C37 119.1(2) . . ? C32 C33 C37 119.3(2) . . ? C33 C34 C35 117.5(2) . . ? C33 C34 H34A 121.3 . . ? C35 C34 H34A 121.3 . . ? C36 C35 C34 121.1(2) . . ? C36 C35 C38 120.5(2) . . ? C34 C35 C38 118.5(2) . . ? C35 C36 C31 122.3(2) . . ? C35 C36 H36A 118.8 . . ? C31 C36 H36A 118.8 . . ? F3 C37 F2 107.1(2) . . ? F3 C37 F1 106.0(2) . . ? F2 C37 F1 105.9(2) . . ? F3 C37 C33 113.1(2) . . ? F2 C37 C33 112.8(2) . . ? F1 C37 C33 111.3(2) . . ? F4 C38 F5 106.1(2) . . ? F4 C38 F6 106.9(2) . . ? F5 C38 F6 105.9(2) . . ? F4 C38 C35 112.6(2) . . ? F5 C38 C35 112.4(2) . . ? F6 C38 C35 112.5(2) . . ? C40 C39 C44 115.7(2) . . ? C40 C39 B1 121.9(2) . . ? C44 C39 B1 122.2(2) . . ? C41 C40 C39 122.1(2) . . ? C41 C40 H40A 118.9 . . ? C39 C40 H40A 118.9 . . ? C42 C41 C40 120.6(2) . . ? C42 C41 C45 118.5(2) . . ? C40 C41 C45 120.7(2) . . ? C43 C42 C41 118.2(2) . . ? C43 C42 H42A 120.9 . . ? C41 C42 H42A 120.9 . . ? C42 C43 C44 121.1(2) . . ? C42 C43 C46 119.8(3) . . ? C44 C43 C46 119.0(3) . . ? C43 C44 C39 122.2(2) . . ? C43 C44 H44A 118.9 . . ? C39 C44 H44A 118.9 . . ? F8 C45 F9 107.7(3) . . ? F8 C45 F7 106.2(3) . . ? F9 C45 F7 105.2(2) . . ? F8 C45 C41 113.3(2) . . ? F9 C45 C41 112.9(2) . . ? F7 C45 C41 111.0(3) . . ? F10 C46 F11 108.8(3) . . ? F10 C46 F12 105.2(3) . . ? F11 C46 F12 103.9(3) . . ? F10 C46 C43 113.8(3) . . ? F11 C46 C43 111.9(3) . . ? F12 C46 C43 112.5(3) . . ? C52 C47 C48 115.8(2) . . ? C52 C47 B1 123.7(2) . . ? C48 C47 B1 120.4(2) . . ? C49 C48 C47 122.4(2) . . ? C49 C48 H48A 118.8 . . ? C47 C48 H48A 118.8 . . ? C50 C49 C48 120.5(2) . . ? C50 C49 C53 120.5(2) . . ? C48 C49 C53 118.9(2) . . ? C49 C50 C51 118.3(2) . . ? C49 C50 H50A 120.9 . . ? C51 C50 H50A 120.9 . . ? C50 C51 C52 121.0(2) . . ? C50 C51 C54 119.3(2) . . ? C52 C51 C54 119.7(3) . . ? C51 C52 C47 122.0(2) . . ? C51 C52 H52A 119.0 . . ? C47 C52 H52A 119.0 . . ? F15 C53 F14 106.3(2) . . ? F15 C53 F13 105.5(3) . . ? F14 C53 F13 106.5(3) . . ? F15 C53 C49 113.3(2) . . ? F14 C53 C49 112.3(3) . . ? F13 C53 C49 112.4(2) . . ? F16' C54 F18' 111.4(9) . . ? F16' C54 F18 130.7(6) . . ? F18' C54 F18 39.9(7) . . ? F16' C54 F17 51.6(7) . . ? F18' C54 F17 129.0(5) . . ? F18 C54 F17 108.8(7) . . ? F16' C54 F16 53.2(8) . . ? F18' C54 F16 66.7(7) . . ? F18 C54 F16 104.0(7) . . ? F17 C54 F16 102.1(6) . . ? F16' C54 F17' 104.5(8) . . ? F18' C54 F17' 100.4(7) . . ? F18 C54 F17' 62.6(7) . . ? F17 C54 F17' 54.9(5) . . ? F16 C54 F17' 139.5(4) . . ? F16' C54 C51 114.4(4) . . ? F18' C54 C51 115.0(5) . . ? F18 C54 C51 114.6(5) . . ? F17 C54 C51 115.4(4) . . ? F16 C54 C51 110.6(3) . . ? F17' C54 C51 109.6(4) . . ? C60 C55 C56 115.9(2) . . ? C60 C55 B1 124.4(2) . . ? C56 C55 B1 119.6(2) . . ? C57 C56 C55 122.1(2) . . ? C57 C56 H56A 118.9 . . ? C55 C56 H56A 118.9 . . ? C56 C57 C58 121.2(2) . . ? C56 C57 C61 119.9(2) . . ? C58 C57 C61 118.9(2) . . ? C59 C58 C57 117.7(2) . . ? C59 C58 H58A 121.1 . . ? C57 C58 H58A 121.1 . . ? C58 C59 C60 121.1(2) . . ? C58 C59 C62 119.3(2) . . ? C60 C59 C62 119.6(2) . . ? C59 C60 C55 122.0(2) . . ? C59 C60 H60A 119.0 . . ? C55 C60 H60A 119.0 . . ? F19 C61 F21 106.9(3) . . ? F19 C61 F20 107.0(3) . . ? F21 C61 F20 104.9(2) . . ? F19 C61 C57 112.7(2) . . ? F21 C61 C57 112.7(3) . . ? F20 C61 C57 112.0(2) . . ? F22' C62 F23' 107.1(11) . . ? F22' C62 F24 122.9(8) . . ? F23' C62 F24 26.7(7) . . ? F22' C62 F22 77.4(8) . . ? F23' C62 F22 127.1(8) . . ? F24 C62 F22 106.4(3) . . ? F22' C62 F24' 109.5(12) . . ? F23' C62 F24' 99.4(11) . . ? F24 C62 F24' 73.9(9) . . ? F22 C62 F24' 36.9(8) . . ? F22' C62 F23 28.2(7) . . ? F23' C62 F23 84.2(8) . . ? F24 C62 F23 106.7(3) . . ? F22 C62 F23 104.4(3) . . ? F24' C62 F23 131.0(9) . . ? F22' C62 C59 116.5(8) . . ? F23' C62 C59 111.3(9) . . ? F24 C62 C59 113.7(2) . . ? F22 C62 C59 112.7(2) . . ? F24' C62 C59 111.6(8) . . ? F23 C62 C59 112.3(2) . . ? C1S C1S C2S 117.4(7) 2_567 . ? C1S C1S H1SA 108.0 2_567 . ? C2S C1S H1SA 108.0 . . ? C1S C1S H1SB 108.0 2_567 . ? C2S C1S H1SB 108.0 . . ? H1SA C1S H1SB 107.2 . . ? C3S C2S C1S 117.8(9) . . ? C3S C2S H2SA 107.9 . . ? C1S C2S H2SA 107.9 . . ? C3S C2S H2SB 107.9 . . ? C1S C2S H2SB 107.9 . . ? H2SA C2S H2SB 107.2 . . ? C2S C3S H3SA 109.5 . . ? C2S C3S H3SB 109.5 . . ? H3SA C3S H3SB 109.5 . . ? C2S C3S H3SC 109.5 . . ? H3SA C3S H3SC 109.5 . . ? H3SB C3S H3SC 109.5 . . ? Cl2D C1D Cl1D 117.2(11) . . ? Cl2D C1D H1DA 108.0 . . ? Cl1D C1D H1DA 108.0 . . ? Cl2D C1D H1DB 108.0 . . ? Cl1D C1D H1DB 108.0 . . ? H1DA C1D H1DB 107.3 . . ? C4S C4S C5S 112.3(10) 2_666 . ? C4S C4S H4SA 109.1 2_666 . ? C5S C4S H4SA 109.1 . . ? C4S C4S H4SB 109.1 2_666 . ? C5S C4S H4SB 109.1 . . ? H4SA C4S H4SB 107.9 . . ? C4S C5S C6S 109.7(15) . . ? C4S C5S H5SA 109.7 . . ? C6S C5S H5SA 109.7 . . ? C4S C5S H5SB 109.7 . . ? C6S C5S H5SB 109.7 . . ? H5SA C5S H5SB 108.2 . . ? C5S C6S H6SA 109.5 . . ? C5S C6S H6SB 109.5 . . ? H6SA C6S H6SB 109.5 . . ? C5S C6S H6SC 109.5 . . ? H6SA C6S H6SC 109.5 . . ? H6SB C6S H6SC 109.5 . . ? Cl4D C2D Cl3D 119(3) . . ? Cl4D C2D H2DA 107.5 . . ? Cl3D C2D H2DA 107.5 . . ? Cl4D C2D H2DB 107.5 . . ? Cl3D C2D H2DB 107.5 . . ? H2DA C2D H2DB 107.0 . . ? _diffrn_measured_fraction_theta_max 0.995 _diffrn_reflns_theta_full 29.00 _diffrn_measured_fraction_theta_full 0.995 _refine_diff_density_max 1.655 _refine_diff_density_min -0.749 _refine_diff_density_rms 0.097 #===END data_ruhco _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C30 H49 O2 P2 Ru2, C32 H12 B F24, 0.7(C6 H14), 0.3(C H2 Cl2)' _chemical_formula_sum 'C66.50 H71.40 B Cl0.60 F24 O2 P2 Ru2' _chemical_formula_weight 1654.80 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'B' 'B' 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'F' 'F' 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'P' 'P' 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Ru' 'Ru' -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' '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' _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 13.2689(7) _cell_length_b 13.6066(7) _cell_length_c 20.5591(11) _cell_angle_alpha 79.4600(10) _cell_angle_beta 75.3530(10) _cell_angle_gamma 81.2450(10) _cell_volume 3508.6(3) _cell_formula_units_Z 2 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 9965 _cell_measurement_theta_min 2.30 _cell_measurement_theta_max 30.65 _exptl_crystal_description prism _exptl_crystal_colour orange _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.566 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1671 _exptl_absorpt_coefficient_mu 0.606 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.784 _exptl_absorpt_correction_T_max 0.942 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(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 APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 38901 _diffrn_reflns_av_R_equivalents 0.0390 _diffrn_reflns_av_sigmaI/netI 0.0563 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -27 _diffrn_reflns_limit_l_max 27 _diffrn_reflns_theta_min 1.60 _diffrn_reflns_theta_max 28.00 _reflns_number_total 16838 _reflns_number_gt 12694 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker APEX2' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _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^)+(0.0458P)^2^+5.4833P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens mixed _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 16838 _refine_ls_number_parameters 939 _refine_ls_number_restraints 6 _refine_ls_R_factor_all 0.0676 _refine_ls_R_factor_gt 0.0444 _refine_ls_wR_factor_ref 0.1104 _refine_ls_wR_factor_gt 0.0977 _refine_ls_goodness_of_fit_ref 1.006 _refine_ls_restrained_S_all 1.005 _refine_ls_shift/su_max 0.003 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ru1 Ru 0.58086(2) 0.898577(19) 0.846901(12) 0.01670(7) Uani 1 1 d . . . H1M H 0.6475 0.7816 0.8494 0.020 Uiso 1 1 d R . . Ru2 Ru 0.640605(19) 0.828006(19) 0.634130(12) 0.01407(6) Uani 1 1 d . . . P1 P 0.43567(6) 0.80110(6) 0.86444(4) 0.01636(16) Uani 1 1 d . . . P2 P 0.75993(7) 0.93657(7) 0.80576(4) 0.02248(18) Uani 1 1 d . . . O1 O 0.5772(3) 0.9054(2) 0.99216(13) 0.0416(7) Uani 1 1 d . . . O2 O 0.4718(2) 1.1176(2) 0.84099(15) 0.0410(7) Uani 1 1 d . . . C1 C 0.6039(2) 0.8696(2) 0.73574(15) 0.0169(6) Uani 1 1 d . . . H1 H 0.5645 0.9322 0.7313 0.020 Uiso 1 1 d R . . C2 C 0.7159(2) 0.8484(3) 0.71150(15) 0.0197(7) Uani 1 1 d . . . C3 C 0.7367(3) 0.7458(3) 0.70208(16) 0.0226(7) Uani 1 1 d . . . H3A H 0.8077 0.7088 0.6877 0.027 Uiso 1 1 calc R . . C4 C 0.6396(3) 0.7032(2) 0.71920(15) 0.0199(7) Uani 1 1 d . . . H4A H 0.6316 0.6318 0.7177 0.024 Uiso 1 1 calc R . . C5 C 0.5564(2) 0.7784(2) 0.73972(15) 0.0155(6) Uani 1 1 d . . . C6 C 0.5815(3) 0.9380(3) 0.55687(16) 0.0263(8) Uani 1 1 d . . . H6A H 0.5329 1.0005 0.5653 0.032 Uiso 1 1 calc R . . C7 C 0.6926(3) 0.9301(3) 0.54131(16) 0.0263(8) Uani 1 1 d . . . H7A H 0.7359 0.9864 0.5362 0.032 Uiso 1 1 calc R . . C8 C 0.7316(3) 0.8295(3) 0.53126(16) 0.0239(7) Uani 1 1 d . . . H8A H 0.8070 0.8027 0.5172 0.029 Uiso 1 1 calc R . . C9 C 0.6440(3) 0.7752(3) 0.54053(15) 0.0211(7) Uani 1 1 d . . . H9A H 0.6473 0.7034 0.5345 0.025 Uiso 1 1 calc R . . C10 C 0.5511(3) 0.8426(3) 0.55600(16) 0.0222(7) Uani 1 1 d . . . H10A H 0.4777 0.8262 0.5637 0.027 Uiso 1 1 calc R . . C11 C 0.4467(2) 0.7668(2) 0.77889(15) 0.0171(6) Uani 1 1 d . . . H11A H 0.4315 0.6966 0.7833 0.021 Uiso 1 1 calc R . . H11B H 0.3964 0.8119 0.7556 0.021 Uiso 1 1 calc R . . C12 C 0.7886(3) 0.9200(3) 0.71491(17) 0.0267(8) Uani 1 1 d . . . H12A H 0.7758 0.9851 0.6860 0.032 Uiso 1 1 calc R . . H12B H 0.8625 0.8921 0.6994 0.032 Uiso 1 1 calc R . . C13 C 0.4489(3) 0.6768(2) 0.92254(16) 0.0221(7) Uani 1 1 d . . . C14 C 0.4736(3) 0.6946(3) 0.98833(17) 0.0287(8) Uani 1 1 d . . . H14A H 0.4737 0.6314 1.0201 0.043 Uiso 1 1 calc R . . H14B H 0.4203 0.7450 1.0091 0.043 Uiso 1 1 calc R . . H14C H 0.5427 0.7188 0.9777 0.043 Uiso 1 1 calc R . . C15 C 0.5409(3) 0.6082(3) 0.88634(19) 0.0279(8) Uani 1 1 d . . . H15A H 0.5563 0.5484 0.9184 0.042 Uiso 1 1 calc R . . H15B H 0.6029 0.6448 0.8695 0.042 Uiso 1 1 calc R . . H15C H 0.5222 0.5878 0.8480 0.042 Uiso 1 1 calc R . . C16 C 0.3519(3) 0.6198(3) 0.94118(19) 0.0303(8) Uani 1 1 d . . . H16A H 0.3681 0.5526 0.9654 0.045 Uiso 1 1 calc R . . H16B H 0.3314 0.6139 0.8996 0.045 Uiso 1 1 calc R . . H16C H 0.2941 0.6567 0.9704 0.045 Uiso 1 1 calc R . . C17 C 0.2973(3) 0.8659(3) 0.88474(17) 0.0242(7) Uani 1 1 d . . . C18 C 0.2145(3) 0.8074(3) 0.87344(19) 0.0309(8) Uani 1 1 d . . . H18A H 0.1472 0.8498 0.8780 0.046 Uiso 1 1 calc R . . H18B H 0.2071 0.7466 0.9074 0.046 Uiso 1 1 calc R . . H18C H 0.2365 0.7885 0.8277 0.046 Uiso 1 1 calc R . . C19 C 0.2936(3) 0.9668(3) 0.83759(19) 0.0307(8) Uani 1 1 d . . . H19A H 0.2205 0.9956 0.8408 0.046 Uiso 1 1 calc R . . H19B H 0.3264 0.9563 0.7906 0.046 Uiso 1 1 calc R . . H19C H 0.3317 1.0130 0.8512 0.046 Uiso 1 1 calc R . . C20 C 0.2704(3) 0.8870(3) 0.95838(18) 0.0325(8) Uani 1 1 d . . . H20A H 0.2019 0.9271 0.9678 0.049 Uiso 1 1 calc R . . H20B H 0.3240 0.9242 0.9648 0.049 Uiso 1 1 calc R . . H20C H 0.2682 0.8232 0.9895 0.049 Uiso 1 1 calc R . . C21 C 0.8619(3) 0.8452(3) 0.8416(2) 0.0390(10) Uani 1 1 d . . . C22 C 0.8658(4) 0.8680(5) 0.9096(3) 0.0665(16) Uani 1 1 d . . . H22A H 0.9243 0.8255 0.9252 0.100 Uiso 1 1 calc R . . H22B H 0.7999 0.8544 0.9425 0.100 Uiso 1 1 calc R . . H22C H 0.8758 0.9389 0.9055 0.100 Uiso 1 1 calc R . . C23 C 0.9730(4) 0.8503(4) 0.7938(3) 0.0589(14) Uani 1 1 d . . . H23A H 1.0250 0.8086 0.8165 0.088 Uiso 1 1 calc R . . H23B H 0.9894 0.9201 0.7831 0.088 Uiso 1 1 calc R . . H23C H 0.9748 0.8253 0.7517 0.088 Uiso 1 1 calc R . . C24 C 0.8392(3) 0.7369(3) 0.8454(3) 0.0502(12) Uani 1 1 d . . . H24A H 0.8949 0.6899 0.8610 0.075 Uiso 1 1 calc R . . H24B H 0.8363 0.7256 0.8002 0.075 Uiso 1 1 calc R . . H24C H 0.7718 0.7260 0.8773 0.075 Uiso 1 1 calc R . . C25 C 0.7847(3) 1.0701(3) 0.80333(18) 0.0289(8) Uani 1 1 d . . . C26 C 0.7269(3) 1.1390(3) 0.7532(2) 0.0383(9) Uani 1 1 d . . . H26A H 0.7231 1.2091 0.7599 0.057 Uiso 1 1 calc R . . H26B H 0.6559 1.1203 0.7610 0.057 Uiso 1 1 calc R . . H26C H 0.7650 1.1317 0.7065 0.057 Uiso 1 1 calc R . . C27 C 0.9003(3) 1.0887(3) 0.7793(2) 0.0386(10) Uani 1 1 d . . . H27A H 0.9058 1.1608 0.7741 0.058 Uiso 1 1 calc R . . H27B H 0.9302 1.0649 0.7355 0.058 Uiso 1 1 calc R . . H27C H 0.9387 1.0522 0.8129 0.058 Uiso 1 1 calc R . . C28 C 0.7396(3) 1.1010(3) 0.87427(19) 0.0391(10) Uani 1 1 d . . . H28A H 0.7492 1.1715 0.8726 0.059 Uiso 1 1 calc R . . H28B H 0.7762 1.0583 0.9069 0.059 Uiso 1 1 calc R . . H28C H 0.6647 1.0928 0.8885 0.059 Uiso 1 1 calc R . . C29 C 0.5773(3) 0.9025(3) 0.93662(17) 0.0261(7) Uani 1 1 d . . . C30 C 0.5110(3) 1.0374(3) 0.83845(17) 0.0245(7) Uani 1 1 d . . . B1 B 0.8341(3) 0.6951(3) 0.32341(17) 0.0146(7) Uani 1 1 d . . . F1 F 1.00636(16) 0.84896(17) 0.50369(10) 0.0312(5) Uani 1 1 d . . . F2 F 1.07589(16) 0.96717(15) 0.42991(11) 0.0302(5) Uani 1 1 d . . . F3 F 1.12163(15) 0.81265(15) 0.41518(11) 0.0280(5) Uani 1 1 d . . . F4 F 0.70932(15) 1.11574(14) 0.40745(10) 0.0265(4) Uani 1 1 d . . . F5 F 0.77978(16) 1.13631(15) 0.30029(11) 0.0310(5) Uani 1 1 d . . . F6 F 0.64554(14) 1.05465(14) 0.33902(10) 0.0243(4) Uani 1 1 d . . . F7 F 0.40131(19) 0.86786(17) 0.37212(13) 0.0454(6) Uani 1 1 d . . . F8 F 0.44620(17) 0.7715(2) 0.45712(12) 0.0469(7) Uani 1 1 d . . . F9 F 0.34774(16) 0.72264(18) 0.40407(13) 0.0394(6) Uani 1 1 d . . . F10 F 0.4920(2) 0.6351(3) 0.17617(16) 0.0722(10) Uani 1 1 d . . . F11 F 0.6163(3) 0.5183(2) 0.19106(16) 0.0724(10) Uani 1 1 d . . . F12 F 0.6491(2) 0.6561(3) 0.12827(13) 0.0634(8) Uani 1 1 d . . . F13 F 0.9872(2) 0.92667(19) 0.07339(13) 0.0540(7) Uani 1 1 d . . . F14 F 1.02528(18) 0.8073(2) 0.01334(11) 0.0473(7) Uani 1 1 d . . . F15 F 0.86689(17) 0.8439(2) 0.06725(11) 0.0432(6) Uani 1 1 d . . . F16 F 1.2422(5) 0.5756(7) 0.2366(3) 0.0811(18) Uani 0.60 1 d P A 1 F17 F 1.2742(4) 0.5943(6) 0.1310(3) 0.073(2) Uani 0.60 1 d P A 1 F18 F 1.1904(5) 0.4773(4) 0.1893(6) 0.099(3) Uani 0.60 1 d P A 1 F16' F 1.2737(7) 0.6126(6) 0.1787(11) 0.099(3) Uani 0.40 1 d P A 2 F17' F 1.2220(7) 0.5271(11) 0.1226(5) 0.0811(18) Uani 0.40 1 d P A 2 F18' F 1.1958(7) 0.4906(10) 0.2262(5) 0.073(2) Uani 0.40 1 d P A 2 F19 F 0.8677(3) 0.31740(17) 0.31420(14) 0.0645(9) Uani 1 1 d . . . F20 F 0.99931(19) 0.27763(17) 0.36103(14) 0.0481(7) Uani 1 1 d . . . F21 F 0.84946(18) 0.23808(15) 0.41528(12) 0.0368(5) Uani 1 1 d . . . F22 F 0.73108(19) 0.5146(2) 0.59915(12) 0.0574(8) Uani 1 1 d . . . F23 F 0.8699(2) 0.5825(2) 0.57776(12) 0.0554(7) Uani 1 1 d . . . F24 F 0.8770(3) 0.4232(2) 0.59802(12) 0.0617(9) Uani 1 1 d . . . C31 C 0.8508(2) 0.7961(2) 0.35074(15) 0.0148(6) Uani 1 1 d . . . C32 C 0.9344(2) 0.7971(2) 0.38047(15) 0.0149(6) Uani 1 1 d . . . H32A H 0.9796 0.7368 0.3874 0.018 Uiso 1 1 calc R . . C33 C 0.9534(2) 0.8843(2) 0.40039(15) 0.0144(6) Uani 1 1 d . . . C34 C 0.8891(2) 0.9734(2) 0.39223(15) 0.0148(6) Uani 1 1 d . . . H34A H 0.9011 1.0322 0.4066 0.018 Uiso 1 1 calc R . . C35 C 0.8062(2) 0.9738(2) 0.36211(15) 0.0154(6) Uani 1 1 d . . . C36 C 0.7881(2) 0.8879(2) 0.34142(15) 0.0161(6) Uani 1 1 d . . . H36A H 0.7314 0.8914 0.3203 0.019 Uiso 1 1 calc R . . C37 C 1.0389(2) 0.8787(2) 0.43676(16) 0.0184(6) Uani 1 1 d . . . C38 C 0.7358(2) 1.0694(2) 0.35268(17) 0.0191(6) Uani 1 1 d . . . C39 C 0.7171(2) 0.6985(2) 0.31015(15) 0.0158(6) Uani 1 1 d . . . C40 C 0.6255(2) 0.7317(2) 0.35682(16) 0.0169(6) Uani 1 1 d . . . H40A H 0.6324 0.7568 0.3955 0.020 Uiso 1 1 calc R . . C41 C 0.5261(2) 0.7286(2) 0.34778(17) 0.0194(6) Uani 1 1 d . . . C42 C 0.5119(3) 0.6914(3) 0.29267(18) 0.0248(7) Uani 1 1 d . . . H42A H 0.4435 0.6889 0.2870 0.030 Uiso 1 1 calc R . . C43 C 0.5994(3) 0.6582(3) 0.24635(18) 0.0250(7) Uani 1 1 d . . . C44 C 0.6997(3) 0.6613(2) 0.25526(17) 0.0205(7) Uani 1 1 d . . . H44A H 0.7585 0.6371 0.2227 0.025 Uiso 1 1 calc R . . C45 C 0.4314(3) 0.7711(3) 0.39571(19) 0.0263(7) Uani 1 1 d . . . C46 C 0.5881(3) 0.6171(3) 0.1862(2) 0.0368(9) Uani 1 1 d . . . C47 C 0.9245(2) 0.6927(2) 0.25218(15) 0.0158(6) Uani 1 1 d . . . C48 C 0.9107(2) 0.7578(2) 0.19318(16) 0.0182(6) Uani 1 1 d . . . H48A H 0.8473 0.8016 0.1949 0.022 Uiso 1 1 calc R . . C49 C 0.9862(3) 0.7609(3) 0.13207(16) 0.0207(7) Uani 1 1 d . . . C50 C 1.0808(3) 0.6987(3) 0.12779(17) 0.0231(7) Uani 1 1 d . . . H50A H 1.1322 0.6991 0.0861 0.028 Uiso 1 1 calc R . . C51 C 1.0972(3) 0.6364(3) 0.18643(18) 0.0237(7) Uani 1 1 d . A . C52 C 1.0214(2) 0.6336(2) 0.24675(17) 0.0193(6) Uani 1 1 d . . . H52A H 1.0356 0.5900 0.2859 0.023 Uiso 1 1 calc R . . C53 C 0.9663(3) 0.8341(3) 0.07182(17) 0.0304(8) Uani 1 1 d . . . C54 C 1.1987(3) 0.5693(3) 0.1833(2) 0.0357(9) Uani 1 1 d . . . C55 C 0.8488(2) 0.5929(2) 0.37772(16) 0.0163(6) Uani 1 1 d . . . C56 C 0.8657(2) 0.4988(2) 0.35548(17) 0.0185(6) Uani 1 1 d . . . H56A H 0.8720 0.4963 0.3087 0.022 Uiso 1 1 calc R . . C57 C 0.8735(3) 0.4094(2) 0.39973(17) 0.0208(7) Uani 1 1 d . . . C58 C 0.8633(3) 0.4095(2) 0.46856(17) 0.0216(7) Uani 1 1 d . . . H58A H 0.8687 0.3482 0.4989 0.026 Uiso 1 1 calc R . . C59 C 0.8451(2) 0.5012(2) 0.49189(16) 0.0193(6) Uani 1 1 d . . . C60 C 0.8381(2) 0.5905(2) 0.44695(16) 0.0168(6) Uani 1 1 d . . . H60A H 0.8254 0.6524 0.4644 0.020 Uiso 1 1 calc R . . C61 C 0.8970(3) 0.3116(3) 0.37251(19) 0.0312(8) Uani 1 1 d . . . C62 C 0.8313(3) 0.5042(3) 0.56603(17) 0.0245(7) Uani 1 1 d . . . C1S C 0.0042(5) 0.5181(6) 0.9641(3) 0.0444(16) Uani 0.70 1 d P . 1 H1SA H -0.0184 0.5913 0.9601 0.053 Uiso 0.70 1 calc PR . 1 H1SB H -0.0487 0.4872 0.9505 0.053 Uiso 0.70 1 calc PR . 1 C2S C 0.1010(6) 0.5050(9) 0.9131(4) 0.073(3) Uani 0.70 1 d P B 1 H2SA H 0.1206 0.4317 0.9138 0.087 Uiso 0.70 1 calc PR B 1 H2SB H 0.1557 0.5305 0.9284 0.087 Uiso 0.70 1 calc PR B 1 C3S C 0.1083(8) 0.5504(7) 0.8411(5) 0.041(2) Uani 0.70 1 d P B 1 H3SA H 0.1753 0.5250 0.8132 0.062 Uiso 0.70 1 calc PR B 1 H3SB H 0.1039 0.6237 0.8371 0.062 Uiso 0.70 1 calc PR B 1 H3SC H 0.0505 0.5325 0.8255 0.062 Uiso 0.70 1 calc PR B 1 Cl1D Cl 0.1504(7) 0.4670(7) 0.9918(4) 0.062(2) Uiso 0.15 1 d PD C 2 Cl2D Cl 0.1054(15) 0.5322(13) 0.8576(7) 0.066(5) Uiso 0.15 1 d PD C 2 C1D C 0.091(6) 0.441(3) 0.9307(19) 0.14(3) Uiso 0.15 1 d PD C 2 H1DA H 0.1218 0.3745 0.9175 0.166 Uiso 0.15 1 calc PR C 2 H1DB H 0.0151 0.4371 0.9510 0.166 Uiso 0.15 1 calc PR C 2 C4S C 0.5135(4) 0.5219(4) 0.5282(3) 0.0273(11) Uani 0.70 1 d P . 1 H4SA H 0.5607 0.4716 0.5509 0.033 Uiso 0.70 1 calc PR . 1 H4SB H 0.5505 0.5821 0.5081 0.033 Uiso 0.70 1 calc PR . 1 C5S C 0.4120(6) 0.5510(10) 0.5812(6) 0.039(3) Uani 0.70 1 d P D 1 H5SA H 0.3651 0.6008 0.5579 0.047 Uiso 0.70 1 calc PR D 1 H5SB H 0.3751 0.4904 0.6005 0.047 Uiso 0.70 1 calc PR D 1 C6S C 0.4324(5) 0.5945(5) 0.6386(3) 0.0456(16) Uani 0.70 1 d P D 1 H6SA H 0.3665 0.6059 0.6722 0.068 Uiso 0.70 1 calc PR D 1 H6SB H 0.4618 0.6585 0.6205 0.068 Uiso 0.70 1 calc PR D 1 H6SC H 0.4822 0.5474 0.6602 0.068 Uiso 0.70 1 calc PR D 1 Cl3D Cl 0.3576(8) 0.6311(8) 0.6581(5) 0.069(3) Uiso 0.15 1 d PD E 2 Cl4D Cl 0.5352(10) 0.5260(11) 0.5722(7) 0.103(4) Uiso 0.15 1 d PD E 2 C2D C 0.3996(17) 0.564(6) 0.589(3) 0.05(2) Uiso 0.15 1 d PD E 2 H2DA H 0.3615 0.5040 0.5984 0.063 Uiso 0.15 1 calc PR E 2 H2DB H 0.3822 0.6070 0.5478 0.063 Uiso 0.15 1 calc PR E 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 Ru1 0.02102(13) 0.01857(13) 0.01153(12) -0.00426(10) -0.00257(10) -0.00494(10) Ru2 0.01376(12) 0.01755(13) 0.01113(12) -0.00477(9) -0.00130(9) -0.00199(9) P1 0.0182(4) 0.0191(4) 0.0114(4) -0.0029(3) -0.0010(3) -0.0041(3) P2 0.0193(4) 0.0332(5) 0.0189(4) -0.0106(4) -0.0050(3) -0.0059(4) O1 0.070(2) 0.0419(17) 0.0178(13) -0.0049(12) -0.0115(13) -0.0195(15) O2 0.0435(17) 0.0247(14) 0.0473(18) -0.0036(13) -0.0010(14) 0.0009(12) C1 0.0193(15) 0.0199(15) 0.0133(14) -0.0060(12) -0.0046(12) -0.0020(12) C2 0.0176(15) 0.0320(18) 0.0110(14) -0.0069(13) -0.0024(12) -0.0043(13) C3 0.0183(16) 0.0337(19) 0.0150(15) -0.0060(14) -0.0041(12) 0.0026(14) C4 0.0260(17) 0.0199(16) 0.0138(15) -0.0029(12) -0.0065(13) 0.0006(13) C5 0.0165(14) 0.0188(15) 0.0111(14) -0.0023(12) -0.0035(11) -0.0017(12) C6 0.037(2) 0.0270(18) 0.0145(16) -0.0021(14) -0.0102(14) 0.0025(15) C7 0.037(2) 0.0277(18) 0.0133(15) -0.0013(14) -0.0002(14) -0.0131(15) C8 0.0258(17) 0.0339(19) 0.0122(15) -0.0064(14) 0.0019(13) -0.0118(15) C9 0.0237(17) 0.0282(18) 0.0123(15) -0.0084(13) -0.0021(12) -0.0029(14) C10 0.0238(17) 0.0325(19) 0.0130(15) -0.0067(14) -0.0071(13) -0.0027(14) C11 0.0186(15) 0.0214(16) 0.0113(14) -0.0027(12) -0.0010(12) -0.0062(12) C12 0.0189(16) 0.045(2) 0.0200(17) -0.0164(16) 0.0011(13) -0.0109(15) C13 0.0291(18) 0.0211(16) 0.0161(15) 0.0000(13) -0.0036(13) -0.0085(14) C14 0.042(2) 0.0279(19) 0.0174(17) 0.0034(14) -0.0110(15) -0.0076(16) C15 0.035(2) 0.0183(17) 0.0290(19) -0.0006(14) -0.0074(16) -0.0019(15) C16 0.037(2) 0.0264(19) 0.0251(18) 0.0004(15) -0.0007(16) -0.0138(16) C17 0.0214(17) 0.0318(19) 0.0180(16) -0.0080(14) -0.0005(13) -0.0003(14) C18 0.0211(17) 0.047(2) 0.0252(18) -0.0102(17) -0.0023(14) -0.0040(16) C19 0.0256(18) 0.035(2) 0.0298(19) -0.0070(16) -0.0067(15) 0.0061(15) C20 0.030(2) 0.044(2) 0.0237(18) -0.0142(17) -0.0016(15) -0.0016(17) C21 0.034(2) 0.047(2) 0.047(2) -0.023(2) -0.0249(19) 0.0065(18) C22 0.061(3) 0.100(5) 0.044(3) -0.024(3) -0.029(3) 0.018(3) C23 0.035(3) 0.064(3) 0.079(4) -0.014(3) -0.014(2) 0.000(2) C24 0.036(2) 0.039(2) 0.080(4) 0.012(2) -0.036(2) -0.0035(19) C25 0.033(2) 0.034(2) 0.0236(18) -0.0120(16) 0.0010(15) -0.0173(16) C26 0.042(2) 0.033(2) 0.040(2) -0.0074(18) -0.0053(19) -0.0110(18) C27 0.035(2) 0.051(3) 0.032(2) -0.0067(19) 0.0003(17) -0.0245(19) C28 0.048(2) 0.046(2) 0.027(2) -0.0176(18) 0.0051(18) -0.028(2) C29 0.039(2) 0.0224(17) 0.0182(17) -0.0042(14) -0.0045(15) -0.0087(15) C30 0.0260(18) 0.0251(18) 0.0201(17) -0.0026(14) -0.0010(14) -0.0047(14) B1 0.0124(15) 0.0151(16) 0.0162(16) -0.0045(13) -0.0021(13) -0.0011(12) F1 0.0294(11) 0.0463(13) 0.0188(10) 0.0004(9) -0.0106(8) -0.0048(10) F2 0.0303(11) 0.0220(10) 0.0461(13) -0.0045(9) -0.0204(10) -0.0084(9) F3 0.0165(9) 0.0311(11) 0.0391(12) -0.0119(9) -0.0106(9) 0.0046(8) F4 0.0271(10) 0.0214(10) 0.0352(11) -0.0160(9) -0.0117(9) 0.0058(8) F5 0.0331(11) 0.0185(10) 0.0360(12) 0.0077(9) -0.0068(9) -0.0018(9) F6 0.0205(10) 0.0212(10) 0.0343(11) -0.0075(9) -0.0131(8) 0.0031(8) F7 0.0408(14) 0.0308(12) 0.0608(16) -0.0208(12) -0.0039(12) 0.0115(10) F8 0.0232(11) 0.090(2) 0.0322(12) -0.0323(13) -0.0038(9) 0.0034(12) F9 0.0160(10) 0.0492(14) 0.0564(15) -0.0257(12) -0.0009(10) -0.0058(9) F10 0.0355(15) 0.132(3) 0.072(2) -0.070(2) -0.0242(14) 0.0061(16) F11 0.112(3) 0.0492(17) 0.076(2) -0.0419(16) -0.0406(19) 0.0009(17) F12 0.0675(19) 0.102(2) 0.0320(14) -0.0308(15) -0.0098(13) -0.0226(17) F13 0.082(2) 0.0402(14) 0.0454(15) 0.0164(12) -0.0323(14) -0.0217(14) F14 0.0334(13) 0.085(2) 0.0155(10) -0.0012(12) 0.0025(9) -0.0023(13) F15 0.0249(11) 0.0789(18) 0.0217(11) 0.0033(11) -0.0086(9) -0.0012(11) F16 0.043(3) 0.130(5) 0.071(3) -0.047(3) -0.028(2) 0.051(3) F17 0.026(2) 0.087(5) 0.064(3) 0.026(3) 0.019(2) 0.025(3) F18 0.035(3) 0.026(2) 0.241(10) -0.029(5) -0.042(5) 0.0077(18) F16' 0.035(3) 0.026(2) 0.241(10) -0.029(5) -0.042(5) 0.0077(18) F17' 0.043(3) 0.130(5) 0.071(3) -0.047(3) -0.028(2) 0.051(3) F18' 0.026(2) 0.087(5) 0.064(3) 0.026(3) 0.019(2) 0.025(3) F19 0.142(3) 0.0207(12) 0.0491(16) -0.0083(11) -0.0562(18) -0.0041(15) F20 0.0417(14) 0.0305(13) 0.0678(18) -0.0258(12) 0.0067(12) -0.0019(11) F21 0.0470(14) 0.0157(10) 0.0538(15) -0.0001(10) -0.0217(11) -0.0116(9) F22 0.0328(13) 0.109(2) 0.0261(12) -0.0145(14) 0.0011(10) -0.0046(14) F23 0.095(2) 0.0546(16) 0.0270(13) -0.0076(12) -0.0145(13) -0.0362(15) F24 0.100(2) 0.0504(16) 0.0296(13) -0.0101(12) -0.0301(14) 0.0373(16) C31 0.0153(14) 0.0157(14) 0.0117(14) -0.0013(11) 0.0005(11) -0.0035(11) C32 0.0115(14) 0.0153(14) 0.0165(15) -0.0024(12) -0.0013(11) -0.0005(11) C33 0.0120(13) 0.0184(15) 0.0118(14) -0.0009(12) -0.0005(11) -0.0039(11) C34 0.0135(14) 0.0156(14) 0.0145(14) -0.0024(12) -0.0006(11) -0.0034(11) C35 0.0156(14) 0.0140(14) 0.0151(14) -0.0006(12) -0.0018(11) -0.0020(11) C36 0.0147(14) 0.0186(15) 0.0149(14) -0.0011(12) -0.0035(11) -0.0035(12) C37 0.0168(15) 0.0199(16) 0.0201(16) -0.0066(13) -0.0039(12) -0.0036(12) C38 0.0191(15) 0.0167(15) 0.0238(16) -0.0039(13) -0.0083(13) -0.0017(12) C39 0.0181(15) 0.0124(14) 0.0176(15) -0.0026(12) -0.0046(12) -0.0022(12) C40 0.0192(15) 0.0147(15) 0.0182(15) -0.0031(12) -0.0060(12) -0.0026(12) C41 0.0154(15) 0.0183(15) 0.0251(17) -0.0057(13) -0.0050(13) -0.0006(12) C42 0.0184(16) 0.0265(18) 0.0342(19) -0.0106(15) -0.0109(14) -0.0022(13) C43 0.0228(17) 0.0285(18) 0.0289(18) -0.0143(15) -0.0085(14) -0.0020(14) C44 0.0177(15) 0.0196(16) 0.0255(17) -0.0081(13) -0.0050(13) -0.0005(12) C45 0.0169(16) 0.0312(19) 0.033(2) -0.0144(16) -0.0047(14) -0.0010(14) C46 0.029(2) 0.047(2) 0.044(2) -0.027(2) -0.0127(18) 0.0008(18) C47 0.0161(14) 0.0162(15) 0.0167(15) -0.0054(12) -0.0026(12) -0.0052(12) C48 0.0162(15) 0.0187(15) 0.0211(16) -0.0051(13) -0.0045(12) -0.0032(12) C49 0.0209(16) 0.0249(17) 0.0184(16) -0.0044(13) -0.0045(13) -0.0076(13) C50 0.0196(16) 0.0273(18) 0.0215(17) -0.0083(14) 0.0028(13) -0.0064(13) C51 0.0175(16) 0.0216(17) 0.0306(18) -0.0066(14) -0.0025(14) -0.0005(13) C52 0.0197(16) 0.0159(15) 0.0222(16) -0.0033(13) -0.0034(13) -0.0034(12) C53 0.0245(18) 0.051(2) 0.0160(16) -0.0028(16) -0.0032(14) -0.0092(17) C54 0.0238(19) 0.036(2) 0.039(2) -0.0027(18) 0.0035(16) 0.0024(16) C55 0.0112(14) 0.0157(15) 0.0220(16) -0.0029(12) -0.0038(12) -0.0014(11) C56 0.0197(16) 0.0161(15) 0.0204(16) -0.0044(13) -0.0031(13) -0.0044(12) C57 0.0224(16) 0.0162(15) 0.0248(17) -0.0025(13) -0.0060(13) -0.0053(13) C58 0.0224(16) 0.0180(16) 0.0239(17) 0.0023(13) -0.0070(13) -0.0043(13) C59 0.0177(15) 0.0197(16) 0.0202(16) -0.0006(13) -0.0050(12) -0.0028(12) C60 0.0131(14) 0.0161(15) 0.0206(16) -0.0034(12) -0.0022(12) -0.0019(11) C61 0.048(2) 0.0190(17) 0.031(2) -0.0044(15) -0.0152(17) -0.0057(16) C62 0.0248(17) 0.0241(17) 0.0230(17) -0.0001(14) -0.0062(14) -0.0011(14) C1S 0.026(3) 0.073(5) 0.033(3) -0.008(3) -0.010(2) 0.004(3) C2S 0.034(4) 0.156(10) 0.033(4) -0.012(5) -0.001(3) -0.039(5) C3S 0.048(5) 0.035(4) 0.028(4) -0.005(4) -0.001(3) 0.022(3) C4S 0.017(2) 0.015(2) 0.044(3) 0.011(2) -0.003(2) -0.0097(18) C5S 0.019(3) 0.022(4) 0.071(7) 0.004(3) -0.005(3) -0.009(3) C6S 0.052(4) 0.033(3) 0.046(4) 0.003(3) 0.004(3) -0.025(3) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ru1 C29 1.844(3) . ? Ru1 C30 1.971(4) . ? Ru1 C1 2.326(3) . ? Ru1 P2 2.4136(9) . ? Ru1 P1 2.4191(9) . ? Ru1 H1M 1.6977 . ? Ru2 C8 2.152(3) . ? Ru2 C2 2.157(3) . ? Ru2 C9 2.162(3) . ? Ru2 C7 2.169(3) . ? Ru2 C3 2.173(3) . ? Ru2 C1 2.181(3) . ? Ru2 C6 2.187(3) . ? Ru2 C10 2.192(3) . ? Ru2 C4 2.202(3) . ? Ru2 C5 2.210(3) . ? P1 C11 1.866(3) . ? P1 C17 1.891(3) . ? P1 C13 1.896(3) . ? P2 C12 1.858(3) . ? P2 C25 1.885(4) . ? P2 C21 1.892(4) . ? O1 C29 1.149(4) . ? O2 C30 1.139(4) . ? C1 C2 1.444(4) . ? C1 C5 1.456(4) . ? C1 H1 0.9314 . ? C2 C3 1.419(5) . ? C2 C12 1.494(5) . ? C3 C4 1.429(5) . ? C3 H3A 1.0000 . ? C4 C5 1.421(4) . ? C4 H4A 1.0000 . ? C5 C11 1.492(4) . ? C6 C7 1.419(5) . ? C6 C10 1.420(5) . ? C6 H6A 1.0000 . ? C7 C8 1.421(5) . ? C7 H7A 1.0000 . ? C8 C9 1.425(5) . ? C8 H8A 1.0000 . ? C9 C10 1.423(5) . ? C9 H9A 1.0000 . ? C10 H10A 1.0000 . ? C11 H11A 0.9900 . ? C11 H11B 0.9900 . ? C12 H12A 0.9900 . ? C12 H12B 0.9900 . ? C13 C16 1.533(5) . ? C13 C15 1.537(5) . ? C13 C14 1.537(5) . ? C14 H14A 0.9800 . ? C14 H14B 0.9800 . ? C14 H14C 0.9800 . ? C15 H15A 0.9800 . ? C15 H15B 0.9800 . ? C15 H15C 0.9800 . ? C16 H16A 0.9800 . ? C16 H16B 0.9800 . ? C16 H16C 0.9800 . ? C17 C19 1.530(5) . ? C17 C20 1.535(5) . ? C17 C18 1.536(5) . ? C18 H18A 0.9800 . ? C18 H18B 0.9800 . ? C18 H18C 0.9800 . ? C19 H19A 0.9800 . ? C19 H19B 0.9800 . ? C19 H19C 0.9800 . ? C20 H20A 0.9800 . ? C20 H20B 0.9800 . ? C20 H20C 0.9800 . ? C21 C22 1.501(6) . ? C21 C24 1.532(6) . ? C21 C23 1.555(6) . ? C22 H22A 0.9800 . ? C22 H22B 0.9800 . ? C22 H22C 0.9800 . ? C23 H23A 0.9800 . ? C23 H23B 0.9800 . ? C23 H23C 0.9800 . ? C24 H24A 0.9800 . ? C24 H24B 0.9800 . ? C24 H24C 0.9800 . ? C25 C27 1.533(5) . ? C25 C26 1.535(6) . ? C25 C28 1.539(5) . ? C26 H26A 0.9800 . ? C26 H26B 0.9800 . ? C26 H26C 0.9800 . ? C27 H27A 0.9800 . ? C27 H27B 0.9800 . ? C27 H27C 0.9800 . ? C28 H28A 0.9800 . ? C28 H28B 0.9800 . ? C28 H28C 0.9800 . ? B1 C39 1.635(4) . ? B1 C55 1.636(5) . ? B1 C31 1.641(4) . ? B1 C47 1.644(4) . ? F1 C37 1.339(4) . ? F2 C37 1.340(4) . ? F3 C37 1.345(4) . ? F4 C38 1.335(4) . ? F5 C38 1.348(4) . ? F6 C38 1.348(4) . ? F7 C45 1.353(4) . ? F8 C45 1.327(4) . ? F9 C45 1.335(4) . ? F10 C46 1.322(5) . ? F11 C46 1.332(5) . ? F12 C46 1.330(5) . ? F13 C53 1.338(5) . ? F14 C53 1.338(4) . ? F15 C53 1.331(4) . ? F16 C54 1.382(7) . ? F17 C54 1.304(6) . ? F18 C54 1.255(7) . ? F16' C54 1.207(9) . ? F17' C54 1.412(9) . ? F18' C54 1.256(10) . ? F19 C61 1.337(4) . ? F20 C61 1.341(5) . ? F21 C61 1.328(4) . ? F22 C62 1.331(4) . ? F23 C62 1.334(4) . ? F24 C62 1.322(4) . ? C31 C32 1.398(4) . ? C31 C36 1.403(4) . ? C32 C33 1.400(4) . ? C32 H32A 0.9500 . ? C33 C34 1.381(4) . ? C33 C37 1.494(4) . ? C34 C35 1.392(4) . ? C34 H34A 0.9500 . ? C35 C36 1.387(4) . ? C35 C38 1.494(4) . ? C36 H36A 0.9500 . ? C39 C44 1.400(4) . ? C39 C40 1.415(4) . ? C40 C41 1.386(4) . ? C40 H40A 0.9500 . ? C41 C42 1.387(5) . ? C41 C45 1.499(5) . ? C42 C43 1.378(5) . ? C42 H42A 0.9500 . ? C43 C44 1.395(5) . ? C43 C46 1.495(5) . ? C44 H44A 0.9500 . ? C47 C52 1.398(4) . ? C47 C48 1.400(4) . ? C48 C49 1.394(4) . ? C48 H48A 0.9500 . ? C49 C50 1.395(5) . ? C49 C53 1.494(5) . ? C50 C51 1.387(5) . ? C50 H50A 0.9500 . ? C51 C52 1.384(5) . ? C51 C54 1.501(5) . ? C52 H52A 0.9500 . ? C55 C60 1.389(4) . ? C55 C56 1.406(4) . ? C56 C57 1.386(4) . ? C56 H56A 0.9500 . ? C57 C58 1.387(5) . ? C57 C61 1.496(5) . ? C58 C59 1.383(5) . ? C58 H58A 0.9500 . ? C59 C60 1.392(4) . ? C59 C62 1.496(5) . ? C60 H60A 0.9500 . ? C1S C1S 1.448(11) 2_567 ? C1S C2S 1.449(9) . ? C1S H1SA 0.9900 . ? C1S H1SB 0.9900 . ? C2S C3S 1.480(11) . ? C2S H2SA 0.9900 . ? C2S H2SB 0.9900 . ? C3S H3SA 0.9800 . ? C3S H3SB 0.9800 . ? C3S H3SC 0.9800 . ? Cl1D C1D 1.757(10) . ? Cl2D C1D 1.755(10) . ? C1D H1DA 0.9900 . ? C1D H1DB 0.9900 . ? C4S C5S 1.554(11) . ? C4S C4S 1.533(11) 2_666 ? C4S H4SA 0.9900 . ? C4S H4SB 0.9900 . ? C5S C6S 1.509(11) . ? C5S H5SA 0.9900 . ? C5S H5SB 0.9900 . ? C6S H6SA 0.9800 . ? C6S H6SB 0.9800 . ? C6S H6SC 0.9800 . ? Cl3D C2D 1.759(10) . ? Cl4D C2D 1.758(10) . ? C2D H2DA 0.9900 . ? C2D H2DB 0.9900 . ? 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 C29 Ru1 C30 89.86(15) . . ? C29 Ru1 C1 170.61(14) . . ? C30 Ru1 C1 99.33(13) . . ? C29 Ru1 P2 94.46(12) . . ? C30 Ru1 P2 98.25(10) . . ? C1 Ru1 P2 82.38(8) . . ? C29 Ru1 P1 98.60(11) . . ? C30 Ru1 P1 101.90(10) . . ? C1 Ru1 P1 81.48(8) . . ? P2 Ru1 P1 155.93(3) . . ? C29 Ru1 H1M 92.5 . . ? C30 Ru1 H1M 176.1 . . ? C1 Ru1 H1M 78.2 . . ? P2 Ru1 H1M 78.5 . . ? P1 Ru1 H1M 80.8 . . ? C8 Ru2 C2 118.97(12) . . ? C8 Ru2 C9 38.58(12) . . ? C2 Ru2 C9 151.46(12) . . ? C8 Ru2 C7 38.41(13) . . ? C2 Ru2 C7 110.24(13) . . ? C9 Ru2 C7 64.17(13) . . ? C8 Ru2 C3 108.16(13) . . ? C2 Ru2 C3 38.26(13) . . ? C9 Ru2 C3 120.28(13) . . ? C7 Ru2 C3 126.67(14) . . ? C8 Ru2 C1 153.65(12) . . ? C2 Ru2 C1 38.89(11) . . ? C9 Ru2 C1 167.60(12) . . ? C7 Ru2 C1 124.04(12) . . ? C3 Ru2 C1 64.00(12) . . ? C8 Ru2 C6 63.98(14) . . ? C2 Ru2 C6 130.50(13) . . ? C9 Ru2 C6 63.80(13) . . ? C7 Ru2 C6 38.02(14) . . ? C3 Ru2 C6 163.27(14) . . ? C1 Ru2 C6 115.86(12) . . ? C8 Ru2 C10 64.07(13) . . ? C2 Ru2 C10 167.28(13) . . ? C9 Ru2 C10 38.15(12) . . ? C7 Ru2 C10 63.68(13) . . ? C3 Ru2 C10 154.43(13) . . ? C1 Ru2 C10 133.70(12) . . ? C6 Ru2 C10 37.86(13) . . ? C8 Ru2 C4 127.07(13) . . ? C2 Ru2 C4 64.16(12) . . ? C9 Ru2 C4 111.72(12) . . ? C7 Ru2 C4 161.84(13) . . ? C3 Ru2 C4 38.13(12) . . ? C1 Ru2 C4 63.61(12) . . ? C6 Ru2 C4 158.40(13) . . ? C10 Ru2 C4 125.18(13) . . ? C8 Ru2 C5 163.14(12) . . ? C2 Ru2 C5 65.02(11) . . ? C9 Ru2 C5 130.52(12) . . ? C7 Ru2 C5 158.31(12) . . ? C3 Ru2 C5 63.91(12) . . ? C1 Ru2 C5 38.72(11) . . ? C6 Ru2 C5 127.59(12) . . ? C10 Ru2 C5 116.06(12) . . ? C4 Ru2 C5 37.57(11) . . ? C11 P1 C17 102.28(15) . . ? C11 P1 C13 105.23(14) . . ? C17 P1 C13 111.12(16) . . ? C11 P1 Ru1 103.80(10) . . ? C17 P1 Ru1 118.96(12) . . ? C13 P1 Ru1 113.50(11) . . ? C12 P2 C25 104.49(17) . . ? C12 P2 C21 104.41(18) . . ? C25 P2 C21 110.35(18) . . ? C12 P2 Ru1 102.49(11) . . ? C25 P2 Ru1 116.90(12) . . ? C21 P2 Ru1 116.28(15) . . ? C2 C1 C5 108.1(3) . . ? C2 C1 Ru2 69.68(17) . . ? C5 C1 Ru2 71.73(16) . . ? C2 C1 Ru1 104.91(19) . . ? C5 C1 Ru1 106.7(2) . . ? Ru2 C1 Ru1 173.01(16) . . ? C2 C1 H1 126.6 . . ? C5 C1 H1 120.2 . . ? Ru2 C1 H1 103.9 . . ? Ru1 C1 H1 82.8 . . ? C3 C2 C1 107.4(3) . . ? C3 C2 C12 130.1(3) . . ? C1 C2 C12 120.9(3) . . ? C3 C2 Ru2 71.47(18) . . ? C1 C2 Ru2 71.43(17) . . ? C12 C2 Ru2 133.7(2) . . ? C2 C3 C4 108.8(3) . . ? C2 C3 Ru2 70.27(18) . . ? C4 C3 Ru2 72.04(18) . . ? C2 C3 H3A 125.6 . . ? C4 C3 H3A 125.6 . . ? Ru2 C3 H3A 125.6 . . ? C5 C4 C3 109.0(3) . . ? C5 C4 Ru2 71.51(18) . . ? C3 C4 Ru2 69.83(18) . . ? C5 C4 H4A 125.5 . . ? C3 C4 H4A 125.5 . . ? Ru2 C4 H4A 125.5 . . ? C4 C5 C1 106.8(3) . . ? C4 C5 C11 129.4(3) . . ? C1 C5 C11 121.2(3) . . ? C4 C5 Ru2 70.92(17) . . ? C1 C5 Ru2 69.55(17) . . ? C11 C5 Ru2 138.5(2) . . ? C7 C6 C10 108.2(3) . . ? C7 C6 Ru2 70.31(19) . . ? C10 C6 Ru2 71.27(19) . . ? C7 C6 H6A 125.9 . . ? C10 C6 H6A 125.9 . . ? Ru2 C6 H6A 125.9 . . ? C6 C7 C8 108.1(3) . . ? C6 C7 Ru2 71.67(19) . . ? C8 C7 Ru2 70.16(19) . . ? C6 C7 H7A 125.9 . . ? C8 C7 H7A 125.9 . . ? Ru2 C7 H7A 125.9 . . ? C7 C8 C9 107.8(3) . . ? C7 C8 Ru2 71.44(19) . . ? C9 C8 Ru2 71.09(18) . . ? C7 C8 H8A 126.0 . . ? C9 C8 H8A 126.0 . . ? Ru2 C8 H8A 126.0 . . ? C10 C9 C8 108.0(3) . . ? C10 C9 Ru2 72.06(17) . . ? C8 C9 Ru2 70.34(18) . . ? C10 C9 H9A 125.9 . . ? C8 C9 H9A 125.9 . . ? Ru2 C9 H9A 125.9 . . ? C6 C10 C9 107.8(3) . . ? C6 C10 Ru2 70.87(18) . . ? C9 C10 Ru2 69.79(18) . . ? C6 C10 H10A 126.1 . . ? C9 C10 H10A 126.1 . . ? Ru2 C10 H10A 126.1 . . ? C5 C11 P1 106.6(2) . . ? C5 C11 H11A 110.4 . . ? P1 C11 H11A 110.4 . . ? C5 C11 H11B 110.4 . . ? P1 C11 H11B 110.4 . . ? H11A C11 H11B 108.6 . . ? C2 C12 P2 105.6(2) . . ? C2 C12 H12A 110.6 . . ? P2 C12 H12A 110.6 . . ? C2 C12 H12B 110.6 . . ? P2 C12 H12B 110.6 . . ? H12A C12 H12B 108.8 . . ? C16 C13 C15 107.1(3) . . ? C16 C13 C14 108.8(3) . . ? C15 C13 C14 108.3(3) . . ? C16 C13 P1 114.3(2) . . ? C15 C13 P1 108.5(2) . . ? C14 C13 P1 109.7(2) . . ? C13 C14 H14A 109.5 . . ? C13 C14 H14B 109.5 . . ? H14A C14 H14B 109.5 . . ? C13 C14 H14C 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? C13 C15 H15A 109.5 . . ? C13 C15 H15B 109.5 . . ? H15A C15 H15B 109.5 . . ? C13 C15 H15C 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? C13 C16 H16A 109.5 . . ? C13 C16 H16B 109.5 . . ? H16A C16 H16B 109.5 . . ? C13 C16 H16C 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? C19 C17 C20 108.3(3) . . ? C19 C17 C18 106.9(3) . . ? C20 C17 C18 110.5(3) . . ? C19 C17 P1 108.1(2) . . ? C20 C17 P1 108.9(2) . . ? C18 C17 P1 114.1(2) . . ? C17 C18 H18A 109.5 . . ? C17 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? C17 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? C17 C19 H19A 109.5 . . ? C17 C19 H19B 109.5 . . ? H19A C19 H19B 109.5 . . ? C17 C19 H19C 109.5 . . ? H19A C19 H19C 109.5 . . ? H19B C19 H19C 109.5 . . ? C17 C20 H20A 109.5 . . ? C17 C20 H20B 109.5 . . ? H20A C20 H20B 109.5 . . ? C17 C20 H20C 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? C22 C21 C24 112.2(4) . . ? C22 C21 C23 108.4(4) . . ? C24 C21 C23 104.3(4) . . ? C22 C21 P2 110.2(3) . . ? C24 C21 P2 109.9(3) . . ? C23 C21 P2 111.8(3) . . ? C21 C22 H22A 109.5 . . ? C21 C22 H22B 109.5 . . ? H22A C22 H22B 109.5 . . ? C21 C22 H22C 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? C21 C23 H23A 109.5 . . ? C21 C23 H23B 109.5 . . ? H23A C23 H23B 109.5 . . ? C21 C23 H23C 109.5 . . ? H23A C23 H23C 109.5 . . ? H23B C23 H23C 109.5 . . ? C21 C24 H24A 109.5 . . ? C21 C24 H24B 109.5 . . ? H24A C24 H24B 109.5 . . ? C21 C24 H24C 109.5 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 109.5 . . ? C27 C25 C26 106.7(3) . . ? C27 C25 C28 109.5(3) . . ? C26 C25 C28 108.3(3) . . ? C27 C25 P2 114.5(3) . . ? C26 C25 P2 108.4(2) . . ? C28 C25 P2 109.3(3) . . ? C25 C26 H26A 109.5 . . ? C25 C26 H26B 109.5 . . ? H26A C26 H26B 109.5 . . ? C25 C26 H26C 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? C25 C27 H27A 109.5 . . ? C25 C27 H27B 109.5 . . ? H27A C27 H27B 109.5 . . ? C25 C27 H27C 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? C25 C28 H28A 109.5 . . ? C25 C28 H28B 109.5 . . ? H28A C28 H28B 109.5 . . ? C25 C28 H28C 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? O1 C29 Ru1 178.6(3) . . ? O2 C30 Ru1 172.1(3) . . ? C39 B1 C55 105.5(2) . . ? C39 B1 C31 113.2(2) . . ? C55 B1 C31 112.3(2) . . ? C39 B1 C47 111.1(2) . . ? C55 B1 C47 111.4(2) . . ? C31 B1 C47 103.6(2) . . ? C32 C31 C36 115.9(3) . . ? C32 C31 B1 121.2(3) . . ? C36 C31 B1 122.7(3) . . ? C31 C32 C33 121.9(3) . . ? C31 C32 H32A 119.0 . . ? C33 C32 H32A 119.0 . . ? C34 C33 C32 121.2(3) . . ? C34 C33 C37 119.2(3) . . ? C32 C33 C37 119.3(3) . . ? C33 C34 C35 117.5(3) . . ? C33 C34 H34A 121.3 . . ? C35 C34 H34A 121.3 . . ? C36 C35 C34 121.4(3) . . ? C36 C35 C38 120.2(3) . . ? C34 C35 C38 118.4(3) . . ? C35 C36 C31 122.0(3) . . ? C35 C36 H36A 119.0 . . ? C31 C36 H36A 119.0 . . ? F1 C37 F2 106.3(3) . . ? F1 C37 F3 105.9(3) . . ? F2 C37 F3 106.6(2) . . ? F1 C37 C33 111.9(3) . . ? F2 C37 C33 113.0(3) . . ? F3 C37 C33 112.8(3) . . ? F4 C38 F5 106.5(3) . . ? F4 C38 F6 106.7(3) . . ? F5 C38 F6 105.5(2) . . ? F4 C38 C35 112.6(3) . . ? F5 C38 C35 112.5(3) . . ? F6 C38 C35 112.5(3) . . ? C44 C39 C40 115.2(3) . . ? C44 C39 B1 122.7(3) . . ? C40 C39 B1 121.9(3) . . ? C41 C40 C39 121.9(3) . . ? C41 C40 H40A 119.0 . . ? C39 C40 H40A 119.0 . . ? C40 C41 C42 121.3(3) . . ? C40 C41 C45 120.2(3) . . ? C42 C41 C45 118.4(3) . . ? C43 C42 C41 118.3(3) . . ? C43 C42 H42A 120.9 . . ? C41 C42 H42A 120.9 . . ? C42 C43 C44 120.6(3) . . ? C42 C43 C46 120.3(3) . . ? C44 C43 C46 119.1(3) . . ? C43 C44 C39 122.7(3) . . ? C43 C44 H44A 118.6 . . ? C39 C44 H44A 118.6 . . ? F8 C45 F9 107.2(3) . . ? F8 C45 F7 105.9(3) . . ? F9 C45 F7 105.1(3) . . ? F8 C45 C41 113.7(3) . . ? F9 C45 C41 112.9(3) . . ? F7 C45 C41 111.4(3) . . ? F10 C46 F12 105.2(4) . . ? F10 C46 F11 108.1(4) . . ? F12 C46 F11 104.9(3) . . ? F10 C46 C43 113.4(3) . . ? F12 C46 C43 112.7(3) . . ? F11 C46 C43 111.9(4) . . ? C52 C47 C48 115.6(3) . . ? C52 C47 B1 123.9(3) . . ? C48 C47 B1 120.3(3) . . ? C49 C48 C47 122.5(3) . . ? C49 C48 H48A 118.8 . . ? C47 C48 H48A 118.8 . . ? C48 C49 C50 120.5(3) . . ? C48 C49 C53 119.1(3) . . ? C50 C49 C53 120.3(3) . . ? C51 C50 C49 117.7(3) . . ? C51 C50 H50A 121.1 . . ? C49 C50 H50A 121.1 . . ? C52 C51 C50 121.3(3) . . ? C52 C51 C54 119.9(3) . . ? C50 C51 C54 118.7(3) . . ? C51 C52 C47 122.4(3) . . ? C51 C52 H52A 118.8 . . ? C47 C52 H52A 118.8 . . ? F15 C53 F13 105.9(3) . . ? F15 C53 F14 107.0(3) . . ? F13 C53 F14 106.3(3) . . ? F15 C53 C49 112.6(3) . . ? F13 C53 C49 112.5(3) . . ? F14 C53 C49 112.1(3) . . ? F16' C54 F18' 112.6(9) . . ? F16' C54 F18 130.8(5) . . ? F18' C54 F18 38.8(6) . . ? F16' C54 F17 49.4(8) . . ? F18' C54 F17 128.4(5) . . ? F18 C54 F17 109.7(6) . . ? F16' C54 F16 54.7(8) . . ? F18' C54 F16 67.0(6) . . ? F18 C54 F16 103.6(6) . . ? F17 C54 F16 101.4(5) . . ? F16' C54 F17' 104.2(9) . . ? F18' C54 F17' 100.1(7) . . ? F18 C54 F17' 63.2(6) . . ? F17 C54 F17' 56.4(5) . . ? F16 C54 F17' 140.9(4) . . ? F16' C54 C51 114.5(5) . . ? F18' C54 C51 115.8(5) . . ? F18 C54 C51 114.6(4) . . ? F17 C54 C51 115.2(4) . . ? F16 C54 C51 111.0(4) . . ? F17' C54 C51 107.8(4) . . ? C60 C55 C56 115.7(3) . . ? C60 C55 B1 124.9(3) . . ? C56 C55 B1 119.3(3) . . ? C57 C56 C55 121.9(3) . . ? C57 C56 H56A 119.0 . . ? C55 C56 H56A 119.0 . . ? C56 C57 C58 121.0(3) . . ? C56 C57 C61 119.5(3) . . ? C58 C57 C61 119.5(3) . . ? C59 C58 C57 118.2(3) . . ? C59 C58 H58A 120.9 . . ? C57 C58 H58A 120.9 . . ? C58 C59 C60 120.4(3) . . ? C58 C59 C62 119.7(3) . . ? C60 C59 C62 119.9(3) . . ? C55 C60 C59 122.8(3) . . ? C55 C60 H60A 118.6 . . ? C59 C60 H60A 118.6 . . ? F21 C61 F19 106.3(3) . . ? F21 C61 F20 104.8(3) . . ? F19 C61 F20 107.1(3) . . ? F21 C61 C57 112.8(3) . . ? F19 C61 C57 112.7(3) . . ? F20 C61 C57 112.5(3) . . ? F24 C62 F22 107.1(3) . . ? F24 C62 F23 106.1(3) . . ? F22 C62 F23 103.9(3) . . ? F24 C62 C59 113.3(3) . . ? F22 C62 C59 112.9(3) . . ? F23 C62 C59 112.9(3) . . ? C1S C1S C2S 123.0(7) 2_567 . ? C1S C1S H1SA 106.6 2_567 . ? C2S C1S H1SA 106.6 . . ? C1S C1S H1SB 106.6 2_567 . ? C2S C1S H1SB 106.6 . . ? H1SA C1S H1SB 106.5 . . ? C1S C2S C3S 121.2(8) . . ? C1S C2S H2SA 107.0 . . ? C3S C2S H2SA 107.0 . . ? C1S C2S H2SB 107.0 . . ? C3S C2S H2SB 107.0 . . ? H2SA C2S H2SB 106.8 . . ? Cl2D C1D Cl1D 112.6(9) . . ? Cl2D C1D H1DA 109.1 . . ? Cl1D C1D H1DA 109.1 . . ? Cl2D C1D H1DB 109.1 . . ? Cl1D C1D H1DB 109.1 . . ? H1DA C1D H1DB 107.8 . . ? C5S C4S C4S 110.3(5) . 2_666 ? C5S C4S H4SA 109.6 . . ? C4S C4S H4SA 109.6 2_666 . ? C5S C4S H4SB 109.6 . . ? C4S C4S H4SB 109.6 2_666 . ? H4SA C4S H4SB 108.1 . . ? C6S C5S C4S 113.3(5) . . ? C6S C5S H5SA 108.9 . . ? C4S C5S H5SA 108.9 . . ? C6S C5S H5SB 108.9 . . ? C4S C5S H5SB 108.9 . . ? H5SA C5S H5SB 107.7 . . ? Cl4D C2D Cl3D 112.0(9) . . ? Cl4D C2D H2DA 109.2 . . ? Cl3D C2D H2DA 109.2 . . ? Cl4D C2D H2DB 109.2 . . ? Cl3D C2D H2DB 109.2 . . ? H2DA C2D H2DB 107.9 . . ? _diffrn_measured_fraction_theta_max 0.995 _diffrn_reflns_theta_full 28.00 _diffrn_measured_fraction_theta_full 0.995 _refine_diff_density_max 2.266 _refine_diff_density_min -1.036 _refine_diff_density_rms 0.097 #===END data_ruhco _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C30 H47 O2 P2 Ru2, C32 H12 B F24' _chemical_formula_sum 'C62 H59 B F24 O2 P2 Ru2' _chemical_formula_weight 1566.98 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'B' 'B' 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'F' 'F' 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'P' 'P' 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Ru' 'Ru' -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_space_group_name_Hall '-C 2yc' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 46.020(2) _cell_length_b 19.9475(10) _cell_length_c 35.3888(18) _cell_angle_alpha 90.00 _cell_angle_beta 129.5790(10) _cell_angle_gamma 90.00 _cell_volume 25039(2) _cell_formula_units_Z 16 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 9265 _cell_measurement_theta_min 2.18 _cell_measurement_theta_max 28.94 _exptl_crystal_description prism _exptl_crystal_colour orange _exptl_crystal_size_max 0.54 _exptl_crystal_size_mid 0.28 _exptl_crystal_size_min 0.22 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.663 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 12576 _exptl_absorpt_coefficient_mu 0.649 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.764 _exptl_absorpt_correction_T_max 0.870 _exptl_absorpt_process_details 'SADABS' _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(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 APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 162961 _diffrn_reflns_av_R_equivalents 0.0545 _diffrn_reflns_av_sigmaI/netI 0.0421 _diffrn_reflns_limit_h_min -60 _diffrn_reflns_limit_h_max 60 _diffrn_reflns_limit_k_min -26 _diffrn_reflns_limit_k_max 26 _diffrn_reflns_limit_l_min -46 _diffrn_reflns_limit_l_max 46 _diffrn_reflns_theta_min 1.18 _diffrn_reflns_theta_max 28.00 _reflns_number_total 30077 _reflns_number_gt 21582 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker APEX2' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _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^)+(0.0663P)^2^+214.2019P] 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 30077 _refine_ls_number_parameters 1726 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0878 _refine_ls_R_factor_gt 0.0575 _refine_ls_wR_factor_ref 0.1587 _refine_ls_wR_factor_gt 0.1349 _refine_ls_goodness_of_fit_ref 1.018 _refine_ls_restrained_S_all 1.018 _refine_ls_shift/su_max 0.002 _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 Ru1A Ru 0.139185(8) 0.534311(16) 0.230379(12) 0.01755(8) Uani 1 1 d . . . Ru2A Ru 0.070051(9) 0.528290(18) 0.227006(12) 0.02143(8) Uani 1 1 d . . . P1A P 0.12648(3) 0.41805(5) 0.20333(4) 0.0208(2) Uani 1 1 d . . . P2A P 0.12807(3) 0.65467(5) 0.21512(4) 0.0186(2) Uani 1 1 d . . . O1A O 0.20086(10) 0.54183(16) 0.22353(15) 0.0363(8) Uani 1 1 d . . . O2A O 0.19897(10) 0.52391(18) 0.34115(12) 0.0420(9) Uani 1 1 d . . . C1A C 0.08292(11) 0.5360(2) 0.17719(14) 0.0183(8) Uani 1 1 d . . . C2A C 0.06099(11) 0.5937(2) 0.17118(15) 0.0192(8) Uani 1 1 d . . . C3A C 0.02577(11) 0.5703(2) 0.15568(15) 0.0228(9) Uani 1 1 d . . . H3AA H 0.0046 0.5991 0.1474 0.027 Uiso 1 1 calc R . . C4A C 0.02501(11) 0.4981(2) 0.15215(15) 0.0221(9) Uani 1 1 d . . . H4AA H 0.0033 0.4683 0.1408 0.027 Uiso 1 1 calc R . . C5A C 0.06013(11) 0.4771(2) 0.16589(15) 0.0191(8) Uani 1 1 d . . . C6A C 0.10890(15) 0.5148(4) 0.30839(18) 0.0451(15) Uani 1 1 d . . . H6AA H 0.1370 0.5113 0.3305 0.054 Uiso 1 1 calc R . . C7A C 0.08783(17) 0.5746(3) 0.2962(2) 0.0447(14) Uani 1 1 d . . . H7AA H 0.0985 0.6206 0.3082 0.054 Uiso 1 1 calc R . . C8A C 0.04905(16) 0.5575(3) 0.2652(2) 0.0421(13) Uani 1 1 d . . . H8AA H 0.0276 0.5887 0.2527 0.050 Uiso 1 1 calc R . . C9A C 0.04682(16) 0.4868(3) 0.2596(2) 0.0414(13) Uani 1 1 d . . . H9AA H 0.0232 0.4597 0.2418 0.050 Uiso 1 1 calc R . . C10A C 0.08316(19) 0.4607(3) 0.2858(2) 0.0469(14) Uani 1 1 d . . . H10A H 0.0899 0.4122 0.2894 0.056 Uiso 1 1 calc R . . C11A C 0.07531(11) 0.4079(2) 0.17137(16) 0.0218(9) Uani 1 1 d . . . H11A H 0.0622 0.3870 0.1388 0.026 Uiso 1 1 calc R . . H11B H 0.0717 0.3792 0.1909 0.026 Uiso 1 1 calc R . . C12A C 0.07657(11) 0.6631(2) 0.18172(16) 0.0219(8) Uani 1 1 d . . . H12A H 0.0722 0.6874 0.2021 0.026 Uiso 1 1 calc R . . H12B H 0.0642 0.6882 0.1508 0.026 Uiso 1 1 calc R . . C13A C 0.12800(14) 0.3978(2) 0.15228(19) 0.0306(10) Uani 1 1 d . . . C14A C 0.11055(17) 0.4568(2) 0.1163(2) 0.0385(12) Uani 1 1 d . . . H14A H 0.1086 0.4454 0.0878 0.058 Uiso 1 1 calc R . . H14B H 0.1265 0.4965 0.1326 0.058 Uiso 1 1 calc R . . H14C H 0.0854 0.4662 0.1056 0.058 Uiso 1 1 calc R . . C15A C 0.10506(16) 0.3351(2) 0.1224(2) 0.0401(13) Uani 1 1 d . . . H15A H 0.1105 0.3230 0.1006 0.060 Uiso 1 1 calc R . . H15B H 0.0781 0.3446 0.1027 0.060 Uiso 1 1 calc R . . H15C H 0.1120 0.2978 0.1447 0.060 Uiso 1 1 calc R . . C16A C 0.16845(16) 0.3869(3) 0.1723(3) 0.0463(14) Uani 1 1 d . . . H16A H 0.1691 0.3876 0.1452 0.070 Uiso 1 1 calc R . . H16B H 0.1776 0.3434 0.1890 0.070 Uiso 1 1 calc R . . H16C H 0.1846 0.4226 0.1956 0.070 Uiso 1 1 calc R . . C17A C 0.15278(13) 0.3520(2) 0.25254(19) 0.0315(11) Uani 1 1 d . . . C18A C 0.14242(15) 0.3603(3) 0.28565(19) 0.0394(12) Uani 1 1 d . . . H18A H 0.1578 0.3298 0.3137 0.059 Uiso 1 1 calc R . . H18B H 0.1157 0.3498 0.2671 0.059 Uiso 1 1 calc R . . H18C H 0.1472 0.4067 0.2974 0.059 Uiso 1 1 calc R . . C19A C 0.14387(15) 0.2798(2) 0.2332(2) 0.0383(12) Uani 1 1 d . . . H19A H 0.1566 0.2485 0.2608 0.057 Uiso 1 1 calc R . . H19B H 0.1528 0.2724 0.2147 0.057 Uiso 1 1 calc R . . H19C H 0.1166 0.2724 0.2117 0.057 Uiso 1 1 calc R . . C20A C 0.19567(13) 0.3628(3) 0.2840(2) 0.0455(15) Uani 1 1 d . . . H20A H 0.2091 0.3320 0.3120 0.068 Uiso 1 1 calc R . . H20B H 0.2020 0.4092 0.2959 0.068 Uiso 1 1 calc R . . H20C H 0.2032 0.3541 0.2641 0.068 Uiso 1 1 calc R . . C21A C 0.13218(13) 0.6908(2) 0.16933(17) 0.0244(9) Uani 1 1 d . . . C22A C 0.11698(14) 0.6386(2) 0.12858(17) 0.0303(10) Uani 1 1 d . . . H22A H 0.1137 0.6596 0.1010 0.045 Uiso 1 1 calc R . . H22B H 0.0927 0.6216 0.1174 0.045 Uiso 1 1 calc R . . H22C H 0.1349 0.6014 0.1414 0.045 Uiso 1 1 calc R . . C23A C 0.10858(14) 0.7554(2) 0.14420(18) 0.0299(10) Uani 1 1 d . . . H23A H 0.1158 0.7769 0.1263 0.045 Uiso 1 1 calc R . . H23B H 0.1133 0.7863 0.1691 0.045 Uiso 1 1 calc R . . H23C H 0.0817 0.7439 0.1212 0.045 Uiso 1 1 calc R . . C24A C 0.17332(13) 0.7057(2) 0.19282(19) 0.0300(10) Uani 1 1 d . . . H24A H 0.1750 0.7151 0.1671 0.045 Uiso 1 1 calc R . . H24B H 0.1890 0.6668 0.2120 0.045 Uiso 1 1 calc R . . H24C H 0.1822 0.7448 0.2144 0.045 Uiso 1 1 calc R . . C25A C 0.15407(12) 0.7111(2) 0.27048(16) 0.0262(9) Uani 1 1 d . . . C26A C 0.14096(15) 0.6922(3) 0.29933(18) 0.0366(11) Uani 1 1 d . . . H26A H 0.1546 0.7192 0.3293 0.055 Uiso 1 1 calc R . . H26B H 0.1460 0.6446 0.3080 0.055 Uiso 1 1 calc R . . H26C H 0.1139 0.7008 0.2792 0.055 Uiso 1 1 calc R . . C27A C 0.14678(14) 0.7862(2) 0.25870(19) 0.0322(11) Uani 1 1 d . . . H27A H 0.1588 0.8116 0.2891 0.048 Uiso 1 1 calc R . . H27B H 0.1196 0.7947 0.2364 0.048 Uiso 1 1 calc R . . H27C H 0.1573 0.8004 0.2431 0.048 Uiso 1 1 calc R . . C28A C 0.19641(12) 0.6976(2) 0.30280(18) 0.0315(11) Uani 1 1 d . . . H28A H 0.2095 0.7214 0.3340 0.047 Uiso 1 1 calc R . . H28B H 0.2058 0.7132 0.2861 0.047 Uiso 1 1 calc R . . H28C H 0.2010 0.6493 0.3091 0.047 Uiso 1 1 calc R . . C29A C 0.17702(12) 0.5390(2) 0.22533(17) 0.0236(9) Uani 1 1 d . . . C30A C 0.17802(12) 0.5280(2) 0.29906(17) 0.0273(10) Uani 1 1 d . . . Ru1B Ru 0.130403(10) 0.035363(17) 0.499265(14) 0.02290(8) Uani 1 1 d . . . Ru2B Ru 0.074988(10) 0.03259(2) 0.384232(14) 0.03121(10) Uani 1 1 d . . . P1B P 0.14286(3) -0.08245(6) 0.49680(4) 0.0244(2) Uani 1 1 d . . . P2B P 0.13802(3) 0.15550(5) 0.49460(4) 0.0194(2) Uani 1 1 d . . . O1B O 0.19385(14) 0.03605(18) 0.60703(14) 0.0531(12) Uani 1 1 d . . . O2B O 0.07220(15) 0.0299(2) 0.5142(2) 0.0631(14) Uani 1 1 d . . . C1B C 0.13575(12) 0.0363(2) 0.44728(16) 0.0226(8) Uani 1 1 d . . . C2B C 0.12429(13) 0.0947(2) 0.41576(17) 0.0287(10) Uani 1 1 d . . . C3B C 0.10985(15) 0.0716(3) 0.36817(19) 0.0379(12) Uani 1 1 d . . . H3BA H 0.1011 0.1007 0.3396 0.045 Uiso 1 1 calc R . . C4B C 0.11154(15) 0.0005(3) 0.36920(19) 0.0373(12) Uani 1 1 d . . . H4BA H 0.1040 -0.0289 0.3414 0.045 Uiso 1 1 calc R . . C5B C 0.12662(13) -0.0220(2) 0.41684(17) 0.0291(10) Uani 1 1 d . . . C6B C 0.02716(16) 0.0211(4) 0.3851(3) 0.0585(18) Uani 1 1 d . . . H6BA H 0.0291 0.0173 0.4149 0.070 Uiso 1 1 calc R . . C7B C 0.02217(15) 0.0807(4) 0.3601(2) 0.0560(17) Uani 1 1 d . . . H7BA H 0.0202 0.1267 0.3695 0.067 Uiso 1 1 calc R . . C8B C 0.01957(16) 0.0647(4) 0.3184(2) 0.0580(18) Uani 1 1 d . . . H8BA H 0.0141 0.0964 0.2927 0.070 Uiso 1 1 calc R . . C9B C 0.02237(17) -0.0064(4) 0.3184(2) 0.063(2) Uani 1 1 d . . . H9BA H 0.0196 -0.0336 0.2926 0.075 Uiso 1 1 calc R . . C10B C 0.02683(17) -0.0326(4) 0.3589(3) 0.065(2) Uani 1 1 d . . . H10B H 0.0284 -0.0812 0.3668 0.077 Uiso 1 1 calc R . . C11B C 0.13059(13) -0.0920(2) 0.43544(17) 0.0299(10) Uani 1 1 d . . . H11C H 0.1508 -0.1165 0.4386 0.036 Uiso 1 1 calc R . . H11D H 0.1067 -0.1170 0.4127 0.036 Uiso 1 1 calc R . . C12B C 0.12703(14) 0.1643(2) 0.43393(17) 0.0306(10) Uani 1 1 d . . . H12C H 0.1029 0.1885 0.4104 0.037 Uiso 1 1 calc R . . H12D H 0.1472 0.1897 0.4377 0.037 Uiso 1 1 calc R . . C13B C 0.19458(13) -0.1072(2) 0.53845(17) 0.0302(10) Uani 1 1 d . . . C14B C 0.21700(14) -0.0494(2) 0.5390(2) 0.0365(12) Uani 1 1 d . . . H14D H 0.2426 -0.0647 0.5544 0.055 Uiso 1 1 calc R . . H14E H 0.2182 -0.0117 0.5577 0.055 Uiso 1 1 calc R . . H14F H 0.2045 -0.0351 0.5053 0.055 Uiso 1 1 calc R . . C15B C 0.20225(14) -0.1696(2) 0.5201(2) 0.0353(11) Uani 1 1 d . . . H15D H 0.2268 -0.1887 0.5471 0.053 Uiso 1 1 calc R . . H15E H 0.2023 -0.1566 0.4934 0.053 Uiso 1 1 calc R . . H15F H 0.1825 -0.2030 0.5080 0.053 Uiso 1 1 calc R . . C16B C 0.20995(17) -0.1210(3) 0.5907(2) 0.0446(14) Uani 1 1 d . . . H16D H 0.2376 -0.1206 0.6129 0.067 Uiso 1 1 calc R . . H16E H 0.2011 -0.1650 0.5920 0.067 Uiso 1 1 calc R . . H16F H 0.2010 -0.0863 0.6007 0.067 Uiso 1 1 calc R . . C17B C 0.11569(16) -0.1463(2) 0.5021(2) 0.0370(12) Uani 1 1 d . . . C18B C 0.07403(17) -0.1367(3) 0.4584(3) 0.0519(16) Uani 1 1 d . . . H18D H 0.0587 -0.1630 0.4634 0.078 Uiso 1 1 calc R . . H18E H 0.0691 -0.1517 0.4284 0.078 Uiso 1 1 calc R . . H18F H 0.0675 -0.0891 0.4554 0.078 Uiso 1 1 calc R . . C19B C 0.12611(18) -0.2198(3) 0.5022(3) 0.0483(15) Uani 1 1 d . . . H19D H 0.1093 -0.2497 0.5025 0.072 Uiso 1 1 calc R . . H19E H 0.1523 -0.2281 0.5314 0.072 Uiso 1 1 calc R . . H19F H 0.1233 -0.2284 0.4727 0.072 Uiso 1 1 calc R . . C20B C 0.1216(2) -0.1332(3) 0.5493(3) 0.0548(17) Uani 1 1 d . . . H20D H 0.1063 -0.1647 0.5514 0.082 Uiso 1 1 calc R . . H20E H 0.1141 -0.0872 0.5491 0.082 Uiso 1 1 calc R . . H20F H 0.1483 -0.1394 0.5777 0.082 Uiso 1 1 calc R . . C21B C 0.18791(13) 0.1891(2) 0.53709(18) 0.0289(10) Uani 1 1 d . . . C22B C 0.21408(14) 0.1357(3) 0.5414(2) 0.0398(13) Uani 1 1 d . . . H22D H 0.2390 0.1554 0.5574 0.060 Uiso 1 1 calc R . . H22E H 0.2034 0.1199 0.5086 0.060 Uiso 1 1 calc R . . H22F H 0.2166 0.0979 0.5610 0.060 Uiso 1 1 calc R . . C23B C 0.19348(15) 0.2530(3) 0.5183(2) 0.0374(12) Uani 1 1 d . . . H23D H 0.2184 0.2720 0.5443 0.056 Uiso 1 1 calc R . . H23E H 0.1740 0.2858 0.5088 0.056 Uiso 1 1 calc R . . H23F H 0.1916 0.2422 0.4898 0.056 Uiso 1 1 calc R . . C24B C 0.20055(15) 0.2026(3) 0.58875(18) 0.0381(12) Uani 1 1 d . . . H24D H 0.2280 0.2077 0.6123 0.057 Uiso 1 1 calc R . . H24E H 0.1930 0.1649 0.5986 0.057 Uiso 1 1 calc R . . H24F H 0.1886 0.2438 0.5880 0.057 Uiso 1 1 calc R . . C25B C 0.10625(14) 0.2140(2) 0.49494(19) 0.0310(10) Uani 1 1 d . . . C26B C 0.06578(14) 0.1967(3) 0.4502(2) 0.0397(12) Uani 1 1 d . . . H26D H 0.0483 0.2260 0.4492 0.060 Uiso 1 1 calc R . . H26E H 0.0605 0.1499 0.4523 0.060 Uiso 1 1 calc R . . H26F H 0.0627 0.2031 0.4203 0.060 Uiso 1 1 calc R . . C27B C 0.11319(15) 0.2888(2) 0.4923(2) 0.0376(12) Uani 1 1 d . . . H27D H 0.0921 0.3154 0.4847 0.056 Uiso 1 1 calc R . . H27E H 0.1151 0.2955 0.4665 0.056 Uiso 1 1 calc R . . H27F H 0.1367 0.3032 0.5239 0.056 Uiso 1 1 calc R . . C28B C 0.11052(16) 0.2022(3) 0.5408(2) 0.0366(11) Uani 1 1 d . . . H28D H 0.0910 0.2272 0.5382 0.055 Uiso 1 1 calc R . . H28E H 0.1354 0.2176 0.5697 0.055 Uiso 1 1 calc R . . H28F H 0.1079 0.1543 0.5441 0.055 Uiso 1 1 calc R . . C29B C 0.16931(15) 0.0359(2) 0.56536(16) 0.0315(11) Uani 1 1 d . . . C30B C 0.09562(16) 0.0315(2) 0.5116(2) 0.0381(12) Uani 1 1 d . . . B1A B 0.12373(12) 0.5402(2) 0.47209(16) 0.0163(8) Uani 1 1 d . . . C31A C 0.08766(11) 0.54062(19) 0.47113(14) 0.0164(7) Uani 1 1 d . . . C32A C 0.07068(11) 0.5999(2) 0.46958(15) 0.0197(8) Uani 1 1 d . . . H32A H 0.0812 0.6415 0.4707 0.024 Uiso 1 1 calc R . . C33A C 0.03899(11) 0.6004(2) 0.46648(14) 0.0186(8) Uani 1 1 d . . . C34A C 0.02325(11) 0.5406(2) 0.46613(15) 0.0203(8) Uani 1 1 d . . . H34A H 0.0012 0.5404 0.4632 0.024 Uiso 1 1 calc R . . C35A C 0.04065(11) 0.4815(2) 0.47021(14) 0.0193(8) Uani 1 1 d . . . C36A C 0.07238(11) 0.4814(2) 0.47322(15) 0.0188(8) Uani 1 1 d . . . H36A H 0.0840 0.4398 0.4768 0.023 Uiso 1 1 calc R . . C37A C 0.02132(12) 0.6668(2) 0.46067(16) 0.0239(9) Uani 1 1 d . . . C38A C 0.02483(12) 0.4147(2) 0.46855(16) 0.0239(9) Uani 1 1 d . . . C39A C 0.16087(11) 0.54033(19) 0.52972(14) 0.0162(7) Uani 1 1 d . . . C40A C 0.17686(11) 0.48115(19) 0.55735(15) 0.0183(8) Uani 1 1 d . . . H40A H 0.1661 0.4393 0.5415 0.022 Uiso 1 1 calc R . . C41A C 0.20775(12) 0.4815(2) 0.60686(15) 0.0201(8) Uani 1 1 d . . . C42A C 0.22498(12) 0.5410(2) 0.63176(16) 0.0233(9) Uani 1 1 d . . . H42A H 0.2466 0.5411 0.6655 0.028 Uiso 1 1 calc R . . C43A C 0.20955(12) 0.6003(2) 0.60561(16) 0.0222(9) Uani 1 1 d . . . C44A C 0.17822(11) 0.6001(2) 0.55619(15) 0.0191(8) Uani 1 1 d . . . H44A H 0.1681 0.6417 0.5396 0.023 Uiso 1 1 calc R . . C45A C 0.22277(14) 0.4158(2) 0.63316(17) 0.0313(10) Uani 1 1 d . . . C46A C 0.22704(17) 0.6665(2) 0.62959(19) 0.0374(12) Uani 1 1 d . . . C47A C 0.12321(11) 0.60475(19) 0.44285(15) 0.0178(8) Uani 1 1 d . . . C48A C 0.15647(11) 0.62780(19) 0.45363(15) 0.0178(8) Uani 1 1 d . . . H48A H 0.1797 0.6074 0.4796 0.021 Uiso 1 1 calc R . . C49A C 0.15659(12) 0.6801(2) 0.42725(16) 0.0209(8) Uani 1 1 d . . . C50A C 0.12329(12) 0.7123(2) 0.38986(15) 0.0228(9) Uani 1 1 d . . . H50A H 0.1233 0.7489 0.3727 0.027 Uiso 1 1 calc R . . C51A C 0.09007(12) 0.6892(2) 0.37831(16) 0.0240(9) Uani 1 1 d . . . C52A C 0.09009(11) 0.6360(2) 0.40356(15) 0.0196(8) Uani 1 1 d . . . H52A H 0.0667 0.6202 0.3937 0.024 Uiso 1 1 calc R . . C53A C 0.19306(13) 0.6980(2) 0.43914(16) 0.0245(9) Uani 1 1 d . . . C54A C 0.05357(14) 0.7231(3) 0.33842(19) 0.0338(11) Uani 1 1 d . . . C55A C 0.12383(11) 0.47541(19) 0.44384(14) 0.0170(8) Uani 1 1 d . . . C56A C 0.09169(11) 0.4391(2) 0.40749(15) 0.0187(8) Uani 1 1 d . . . H56A H 0.0682 0.4513 0.3989 0.022 Uiso 1 1 calc R . . C57A C 0.09304(11) 0.3855(2) 0.38341(15) 0.0202(8) Uani 1 1 d . A . C58A C 0.12632(12) 0.3673(2) 0.39314(15) 0.0211(8) Uani 1 1 d . . . H58A H 0.1271 0.3308 0.3766 0.025 Uiso 1 1 calc R . . C59A C 0.15847(12) 0.4044(2) 0.42809(15) 0.0195(8) Uani 1 1 d . . . C60A C 0.15729(11) 0.4564(2) 0.45315(15) 0.0187(8) Uani 1 1 d . . . H60A H 0.1799 0.4800 0.4774 0.022 Uiso 1 1 calc R . . C61A C 0.05769(13) 0.3453(2) 0.34738(16) 0.0258(9) Uani 1 1 d . . . C62A C 0.19447(12) 0.3910(2) 0.43751(16) 0.0245(9) Uani 1 1 d . . . F1A F 0.04329(9) 0.70542(16) 0.50020(11) 0.0514(9) Uani 1 1 d . . . F2A F 0.01461(8) 0.70184(13) 0.42338(11) 0.0335(6) Uani 1 1 d . . . F3A F -0.01201(8) 0.66115(15) 0.45028(12) 0.0405(7) Uani 1 1 d . . . F4A F 0.04823(8) 0.38004(16) 0.51005(11) 0.0448(8) Uani 1 1 d . . . F5A F -0.00812(7) 0.41976(14) 0.45929(10) 0.0306(6) Uani 1 1 d . . . F6A F 0.01833(8) 0.37517(13) 0.43303(11) 0.0331(6) Uani 1 1 d . . . F7A F 0.19807(13) 0.3827(2) 0.63324(19) 0.0798(15) Uani 1 1 d . . . F8A F 0.25420(14) 0.42145(19) 0.67818(13) 0.100(2) Uani 1 1 d . . . F9A F 0.23075(11) 0.37402(16) 0.61176(14) 0.0549(9) Uani 1 1 d . . . F10A F 0.20604(18) 0.7016(2) 0.6358(2) 0.109(2) Uani 1 1 d . . . F11A F 0.26197(13) 0.65968(18) 0.67283(12) 0.0822(16) Uani 1 1 d . . . F12A F 0.23106(8) 0.70580(13) 0.60301(10) 0.0329(6) Uani 1 1 d . . . F13A F 0.19268(8) 0.75880(13) 0.42277(10) 0.0323(6) Uani 1 1 d . . . F14A F 0.22202(7) 0.69732(14) 0.48743(10) 0.0327(6) Uani 1 1 d . . . F15A F 0.20198(8) 0.65445(15) 0.41893(11) 0.0364(7) Uani 1 1 d . . . F16A F 0.02497(11) 0.7007(3) 0.3333(2) 0.121(3) Uani 1 1 d . . . F17A F 0.04418(12) 0.7146(2) 0.29484(13) 0.0756(13) Uani 1 1 d . . . F18A F 0.05537(11) 0.78882(19) 0.34274(15) 0.0773(14) Uani 1 1 d . . . F19A F 0.03578(17) 0.3669(3) 0.3040(2) 0.0594(17) Uani 0.60 1 d P A 1 F20A F 0.0369(2) 0.3392(4) 0.3614(3) 0.067(2) Uani 0.60 1 d P A 1 F21A F 0.06559(15) 0.2801(3) 0.3452(2) 0.0481(12) Uani 0.60 1 d P A 1 F19' F 0.0489(3) 0.3099(5) 0.3680(4) 0.0594(17) Uani 0.40 1 d P A 2 F20' F 0.0581(3) 0.3134(7) 0.3164(4) 0.067(2) Uani 0.40 1 d P A 2 F21' F 0.0272(2) 0.3888(4) 0.3186(4) 0.0481(12) Uani 0.40 1 d P A 2 F22A F 0.22447(8) 0.4020(2) 0.48301(12) 0.0695(13) Uani 1 1 d . . . F23A F 0.19715(10) 0.32838(17) 0.42785(18) 0.0674(12) Uani 1 1 d . . . F24A F 0.19829(10) 0.4282(2) 0.41030(16) 0.0694(13) Uani 1 1 d . . . B1B B 0.12008(14) 0.0413(2) 0.22748(18) 0.0203(9) Uani 1 1 d . . . C31B C 0.14877(11) 0.03948(19) 0.21509(15) 0.0176(8) Uani 1 1 d . . . C32B C 0.16288(12) -0.0206(2) 0.21179(15) 0.0203(8) Uani 1 1 d . . . H32B H 0.1537 -0.0619 0.2138 0.024 Uiso 1 1 calc R . . C33B C 0.18982(12) -0.0216(2) 0.20569(15) 0.0207(8) Uani 1 1 d . . . C34B C 0.20434(12) 0.0371(2) 0.20293(15) 0.0223(8) Uani 1 1 d . . . H34B H 0.2228 0.0362 0.1987 0.027 Uiso 1 1 calc R . . C35B C 0.19116(12) 0.0973(2) 0.20650(15) 0.0207(8) Uani 1 1 d . . . C36B C 0.16402(11) 0.09843(19) 0.21255(15) 0.0191(8) Uani 1 1 d . . . H36B H 0.1556 0.1405 0.2150 0.023 Uiso 1 1 calc R . . C37B C 0.20293(14) -0.0884(2) 0.20223(18) 0.0277(10) Uani 1 1 d . . . C38B C 0.20622(13) 0.1626(2) 0.20490(18) 0.0278(10) Uani 1 1 d . . . C39B C 0.09096(11) 0.1052(2) 0.20076(16) 0.0205(8) Uani 1 1 d . . . C40B C 0.07741(12) 0.1384(2) 0.22164(16) 0.0227(9) Uani 1 1 d . . . H40B H 0.0850 0.1233 0.2522 0.027 Uiso 1 1 calc R . . C41B C 0.05322(12) 0.1929(2) 0.19894(18) 0.0279(10) Uani 1 1 d . B . C42B C 0.03882(12) 0.2136(2) 0.15250(17) 0.0265(9) Uani 1 1 d . . . H42B H 0.0220 0.2505 0.1368 0.032 Uiso 1 1 calc R . . C43B C 0.04999(12) 0.1784(2) 0.12961(16) 0.0223(9) Uani 1 1 d . . . C44B C 0.07582(11) 0.1264(2) 0.15359(16) 0.0205(8) Uani 1 1 d . . . H44B H 0.0836 0.1044 0.1375 0.025 Uiso 1 1 calc R . . C45B C 0.04236(16) 0.2293(3) 0.2251(2) 0.0408(13) Uani 1 1 d . . . C46B C 0.03337(13) 0.1949(2) 0.07818(17) 0.0275(10) Uani 1 1 d . . . C47B C 0.09263(12) -0.0249(2) 0.20487(17) 0.0219(8) Uani 1 1 d . . . C48B C 0.07514(12) -0.0462(2) 0.15733(17) 0.0223(9) Uani 1 1 d . . . H48B H 0.0805 -0.0228 0.1390 0.027 Uiso 1 1 calc R . . C49B C 0.05019(12) -0.0999(2) 0.13528(17) 0.0234(9) Uani 1 1 d . . . C50B C 0.04239(12) -0.1363(2) 0.16154(17) 0.0249(9) Uani 1 1 d . . . H50B H 0.0258 -0.1736 0.1472 0.030 Uiso 1 1 calc R . . C51B C 0.05956(12) -0.1164(2) 0.20908(18) 0.0259(9) Uani 1 1 d . C . C52B C 0.08353(13) -0.0613(2) 0.23027(18) 0.0242(9) Uani 1 1 d . . . H52B H 0.0940 -0.0479 0.2625 0.029 Uiso 1 1 calc R . . C53B C 0.03141(13) -0.1166(2) 0.08317(18) 0.0289(10) Uani 1 1 d . . . C54B C 0.05294(14) -0.1548(3) 0.2396(2) 0.0342(11) Uani 1 1 d . . . C55B C 0.14828(12) 0.0456(2) 0.28767(16) 0.0205(8) Uani 1 1 d . . . C56B C 0.16616(13) -0.0107(2) 0.31844(17) 0.0235(9) Uani 1 1 d . . . H56B H 0.1607 -0.0537 0.3038 0.028 Uiso 1 1 calc R . . C57B C 0.19125(13) -0.0061(2) 0.36881(17) 0.0257(9) Uani 1 1 d . . . C58B C 0.19998(13) 0.0553(2) 0.39237(17) 0.0272(9) Uani 1 1 d . . . H58B H 0.2166 0.0585 0.4271 0.033 Uiso 1 1 calc R . . C59B C 0.18335(12) 0.1119(2) 0.36303(17) 0.0240(9) Uani 1 1 d . . . C60B C 0.15868(12) 0.1070(2) 0.31220(16) 0.0219(8) Uani 1 1 d . . . H60B H 0.1485 0.1471 0.2934 0.026 Uiso 1 1 calc R . . C61B C 0.20859(16) -0.0676(3) 0.40053(19) 0.0364(12) Uani 1 1 d . . . C62B C 0.19075(13) 0.1800(2) 0.38546(17) 0.0278(10) Uani 1 1 d . . . F1B F 0.21059(12) -0.13118(16) 0.23624(14) 0.0586(11) Uani 1 1 d . . . F2B F 0.17608(9) -0.12059(15) 0.15919(12) 0.0435(8) Uani 1 1 d . . . F3B F 0.23282(8) -0.08501(15) 0.20442(12) 0.0383(7) Uani 1 1 d . . . F4B F 0.17872(9) 0.20388(14) 0.17023(13) 0.0444(8) Uani 1 1 d . . . F5B F 0.22405(10) 0.19681(16) 0.24668(12) 0.0487(8) Uani 1 1 d . . . F6B F 0.23033(9) 0.15609(15) 0.19627(13) 0.0410(7) Uani 1 1 d . . . F7B F 0.0569(2) 0.2019(4) 0.2688(2) 0.073(2) Uani 0.67 1 d P B 1 F8B F 0.04060(16) 0.2996(3) 0.2169(2) 0.0439(14) Uani 0.67 1 d P B 1 F9B F 0.00387(16) 0.2193(4) 0.2003(2) 0.0493(14) Uani 0.67 1 d P B 1 F7" F 0.0494(5) 0.2859(10) 0.2330(6) 0.073(2) Uani 0.33 1 d P B 2 F8" F 0.0155(4) 0.2172(7) 0.2206(5) 0.0439(14) Uani 0.33 1 d P B 2 F9" F 0.0740(3) 0.2409(6) 0.2731(4) 0.0493(14) Uani 0.33 1 d P B 2 F10B F 0.01793(8) 0.25596(14) 0.06406(11) 0.0381(7) Uani 1 1 d . . . F11B F 0.00594(9) 0.15168(16) 0.04602(11) 0.0442(8) Uani 1 1 d . . . F12B F 0.05884(8) 0.19211(15) 0.07142(11) 0.0379(7) Uani 1 1 d . . . F13B F 0.05515(8) -0.11506(16) 0.07363(10) 0.0383(7) Uani 1 1 d . . . F14B F 0.00363(9) -0.07336(16) 0.05248(11) 0.0481(8) Uani 1 1 d . . . F15B F 0.01569(9) -0.17739(15) 0.07000(11) 0.0410(7) Uani 1 1 d . . . F16B F 0.02623(18) -0.1324(3) 0.2379(3) 0.076(2) Uani 0.75 1 d P C 1 F17B F 0.08400(16) -0.1617(3) 0.2855(2) 0.0560(16) Uani 0.75 1 d P C 1 F18B F 0.04302(15) -0.2199(2) 0.22339(18) 0.0477(11) Uani 0.75 1 d P C 1 F16" F 0.0811(7) -0.1871(10) 0.2753(10) 0.076(2) Uani 0.25 1 d P C 2 F17" F 0.0244(4) -0.1891(10) 0.2171(5) 0.0560(16) Uani 0.25 1 d P C 2 F18" F 0.0486(5) -0.1087(7) 0.2655(6) 0.0477(11) Uani 0.25 1 d P C 2 F19B F 0.24535(11) -0.05896(19) 0.43922(14) 0.0648(11) Uani 1 1 d . . . F20B F 0.19292(15) -0.0844(2) 0.4191(2) 0.0913(18) Uani 1 1 d . . . F21B F 0.20849(11) -0.11976(15) 0.37712(12) 0.0541(9) Uani 1 1 d . . . F22B F 0.21302(10) 0.17922(15) 0.43396(11) 0.0501(9) Uani 1 1 d . . . F23B F 0.20600(9) 0.22178(14) 0.37297(12) 0.0392(7) Uani 1 1 d . . . F24B F 0.15830(8) 0.20993(14) 0.36957(11) 0.0390(7) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ru1A 0.01234(14) 0.01495(15) 0.01785(15) -0.00008(12) 0.00611(12) -0.00129(11) Ru2A 0.01810(15) 0.02885(18) 0.01668(16) -0.00122(13) 0.01077(13) -0.00207(13) P1A 0.0162(5) 0.0143(5) 0.0258(6) -0.0009(4) 0.0106(4) -0.0021(4) P2A 0.0153(5) 0.0147(5) 0.0197(5) -0.0011(4) 0.0083(4) 0.0003(4) O1A 0.0296(17) 0.0241(17) 0.060(2) 0.0002(16) 0.0309(18) 0.0011(14) O2A 0.0326(19) 0.040(2) 0.0202(17) 0.0050(14) 0.0014(15) -0.0088(16) C1A 0.0166(18) 0.0201(19) 0.0172(18) 0.0006(15) 0.0104(16) -0.0015(15) C2A 0.0128(17) 0.024(2) 0.0171(19) -0.0004(15) 0.0077(16) 0.0015(15) C3A 0.0159(19) 0.031(2) 0.018(2) 0.0009(17) 0.0091(17) 0.0021(17) C4A 0.0132(18) 0.032(2) 0.017(2) -0.0015(17) 0.0077(16) -0.0028(16) C5A 0.0181(18) 0.021(2) 0.0181(19) -0.0042(15) 0.0115(16) -0.0044(15) C6A 0.030(3) 0.084(5) 0.015(2) 0.000(2) 0.012(2) -0.005(3) C7A 0.056(4) 0.061(4) 0.032(3) -0.018(3) 0.035(3) -0.019(3) C8A 0.042(3) 0.062(4) 0.036(3) -0.004(3) 0.032(3) 0.002(3) C9A 0.042(3) 0.060(4) 0.035(3) -0.005(2) 0.030(3) -0.015(3) C10A 0.064(4) 0.056(4) 0.030(3) 0.013(3) 0.034(3) 0.007(3) C11A 0.0175(19) 0.021(2) 0.023(2) -0.0026(16) 0.0106(17) -0.0069(15) C12A 0.0161(19) 0.019(2) 0.023(2) -0.0011(16) 0.0096(17) 0.0028(15) C13A 0.034(2) 0.024(2) 0.044(3) -0.008(2) 0.029(2) -0.0044(19) C14A 0.060(3) 0.028(3) 0.041(3) -0.006(2) 0.038(3) -0.004(2) C15A 0.051(3) 0.023(2) 0.050(3) -0.014(2) 0.034(3) -0.007(2) C16A 0.047(3) 0.032(3) 0.080(4) -0.009(3) 0.049(3) -0.003(2) C17A 0.021(2) 0.020(2) 0.040(3) 0.0063(19) 0.013(2) 0.0004(17) C18A 0.038(3) 0.028(3) 0.035(3) 0.009(2) 0.015(2) -0.001(2) C19A 0.033(3) 0.017(2) 0.053(3) 0.006(2) 0.022(3) -0.0037(19) C20A 0.020(2) 0.026(3) 0.055(4) 0.010(2) 0.007(2) 0.0021(19) C21A 0.027(2) 0.018(2) 0.029(2) 0.0031(17) 0.019(2) 0.0016(17) C22A 0.037(3) 0.026(2) 0.029(2) 0.0004(19) 0.022(2) -0.0019(19) C23A 0.034(2) 0.023(2) 0.032(2) 0.0048(19) 0.021(2) 0.0040(19) C24A 0.034(2) 0.020(2) 0.041(3) 0.0008(19) 0.026(2) -0.0028(18) C25A 0.021(2) 0.023(2) 0.025(2) -0.0076(17) 0.0097(19) -0.0040(16) C26A 0.040(3) 0.039(3) 0.027(2) -0.011(2) 0.019(2) -0.006(2) C27A 0.030(2) 0.022(2) 0.035(3) -0.0075(19) 0.016(2) 0.0007(18) C28A 0.021(2) 0.021(2) 0.029(2) -0.0060(18) 0.0047(19) -0.0033(17) C29A 0.0174(19) 0.0152(19) 0.033(2) -0.0002(17) 0.0132(18) 0.0003(15) C30A 0.019(2) 0.020(2) 0.027(2) 0.0009(17) 0.0073(19) -0.0034(16) Ru1B 0.02906(18) 0.01730(16) 0.03058(19) 0.00159(14) 0.02284(16) 0.00214(13) Ru2B 0.02088(17) 0.0356(2) 0.02548(19) -0.00224(16) 0.00934(15) 0.00036(15) P1B 0.0266(6) 0.0173(5) 0.0272(6) -0.0025(4) 0.0161(5) -0.0018(4) P2B 0.0202(5) 0.0163(5) 0.0217(5) 0.0029(4) 0.0134(4) 0.0026(4) O1B 0.084(3) 0.0248(19) 0.031(2) 0.0012(15) 0.028(2) 0.0075(19) O2B 0.085(3) 0.043(2) 0.115(4) -0.009(2) 0.089(4) -0.006(2) C1B 0.023(2) 0.024(2) 0.025(2) -0.0012(17) 0.0173(18) 0.0006(17) C2B 0.029(2) 0.035(3) 0.023(2) 0.0017(19) 0.017(2) 0.0002(19) C3B 0.044(3) 0.043(3) 0.030(3) 0.002(2) 0.025(2) 0.000(2) C4B 0.040(3) 0.047(3) 0.026(2) -0.005(2) 0.022(2) 0.000(2) C5B 0.025(2) 0.037(3) 0.023(2) -0.0028(19) 0.0147(19) 0.0018(19) C6B 0.022(3) 0.090(5) 0.051(4) 0.000(4) 0.017(3) -0.003(3) C7B 0.024(3) 0.065(4) 0.054(4) -0.003(3) 0.013(3) 0.011(3) C8B 0.030(3) 0.077(5) 0.029(3) -0.007(3) 0.002(2) 0.008(3) C9B 0.031(3) 0.077(5) 0.039(3) -0.018(3) 0.003(3) 0.004(3) C10B 0.028(3) 0.067(5) 0.068(5) -0.009(4) 0.016(3) -0.014(3) C11B 0.027(2) 0.031(2) 0.027(2) -0.0077(19) 0.015(2) -0.0021(19) C12B 0.036(3) 0.031(2) 0.029(2) 0.0059(19) 0.022(2) 0.005(2) C13B 0.028(2) 0.026(2) 0.029(2) 0.0005(18) 0.014(2) 0.0079(18) C14B 0.023(2) 0.029(2) 0.044(3) -0.002(2) 0.015(2) 0.0011(19) C15B 0.032(3) 0.026(2) 0.044(3) -0.006(2) 0.022(2) 0.002(2) C16B 0.051(3) 0.028(3) 0.035(3) 0.006(2) 0.018(3) 0.009(2) C17B 0.045(3) 0.021(2) 0.062(4) -0.002(2) 0.042(3) -0.003(2) C18B 0.044(3) 0.040(3) 0.079(5) -0.005(3) 0.042(3) -0.006(3) C19B 0.057(4) 0.021(2) 0.083(5) -0.008(3) 0.053(4) -0.006(2) C20B 0.093(5) 0.032(3) 0.090(5) -0.003(3) 0.082(5) -0.002(3) C21B 0.022(2) 0.024(2) 0.036(3) -0.0044(19) 0.016(2) -0.0030(17) C22B 0.026(2) 0.031(3) 0.061(4) -0.004(2) 0.027(3) 0.002(2) C23B 0.036(3) 0.031(3) 0.047(3) -0.004(2) 0.028(3) -0.006(2) C24B 0.034(3) 0.031(3) 0.030(3) -0.004(2) 0.012(2) -0.001(2) C25B 0.033(2) 0.023(2) 0.044(3) 0.006(2) 0.028(2) 0.0084(19) C26B 0.028(3) 0.036(3) 0.050(3) 0.007(2) 0.022(3) 0.010(2) C27B 0.041(3) 0.023(2) 0.052(3) 0.006(2) 0.031(3) 0.008(2) C28B 0.050(3) 0.029(3) 0.047(3) 0.001(2) 0.038(3) 0.004(2) C29B 0.045(3) 0.021(2) 0.016(2) -0.0018(17) 0.014(2) 0.004(2) C30B 0.050(3) 0.027(2) 0.064(4) -0.001(2) 0.049(3) -0.002(2) B1A 0.0160(19) 0.0125(19) 0.020(2) -0.0002(16) 0.0110(18) 0.0006(16) C31A 0.0148(17) 0.0154(18) 0.0164(18) 0.0004(14) 0.0087(15) 0.0000(14) C32A 0.0191(19) 0.0178(19) 0.0175(19) -0.0026(15) 0.0095(17) -0.0010(15) C33A 0.0203(19) 0.0202(19) 0.0117(18) 0.0000(14) 0.0086(16) 0.0034(15) C34A 0.0169(18) 0.027(2) 0.0175(19) -0.0022(16) 0.0111(16) -0.0007(16) C35A 0.0207(19) 0.023(2) 0.0137(18) 0.0001(15) 0.0108(16) -0.0028(15) C36A 0.0166(18) 0.0185(19) 0.0187(19) 0.0017(15) 0.0101(16) 0.0009(15) C37A 0.025(2) 0.026(2) 0.023(2) -0.0021(17) 0.0167(19) 0.0028(17) C38A 0.025(2) 0.028(2) 0.023(2) 0.0041(17) 0.0172(19) -0.0009(17) C39A 0.0142(17) 0.0151(18) 0.0193(19) 0.0006(15) 0.0106(16) 0.0008(14) C40A 0.0215(19) 0.0135(18) 0.021(2) -0.0009(14) 0.0137(17) -0.0007(14) C41A 0.023(2) 0.0159(19) 0.021(2) 0.0007(15) 0.0143(18) 0.0008(15) C42A 0.026(2) 0.026(2) 0.018(2) -0.0025(16) 0.0137(18) -0.0052(17) C43A 0.029(2) 0.0177(19) 0.026(2) -0.0071(16) 0.0203(19) -0.0092(16) C44A 0.023(2) 0.0134(18) 0.025(2) -0.0009(15) 0.0167(18) 0.0005(15) C45A 0.034(3) 0.022(2) 0.024(2) 0.0064(18) 0.012(2) 0.0044(19) C46A 0.058(3) 0.026(2) 0.035(3) -0.014(2) 0.033(3) -0.019(2) C47A 0.0177(18) 0.0151(18) 0.0192(19) -0.0001(15) 0.0111(17) 0.0015(14) C48A 0.0195(19) 0.0147(18) 0.021(2) 0.0018(15) 0.0140(17) 0.0022(14) C49A 0.022(2) 0.0173(19) 0.023(2) -0.0029(16) 0.0144(18) -0.0011(15) C50A 0.027(2) 0.023(2) 0.020(2) 0.0022(16) 0.0155(19) -0.0007(17) C51A 0.022(2) 0.026(2) 0.020(2) 0.0061(17) 0.0108(18) 0.0049(17) C52A 0.0188(19) 0.020(2) 0.0179(19) -0.0019(15) 0.0108(17) -0.0007(15) C53A 0.029(2) 0.024(2) 0.027(2) 0.0032(17) 0.021(2) -0.0020(17) C54A 0.026(2) 0.037(3) 0.032(3) 0.016(2) 0.016(2) 0.006(2) C55A 0.0179(18) 0.0146(18) 0.0187(19) 0.0027(14) 0.0117(16) 0.0011(14) C56A 0.0195(19) 0.0178(19) 0.021(2) 0.0029(15) 0.0139(17) 0.0029(15) C57A 0.0179(19) 0.021(2) 0.0168(19) 0.0001(15) 0.0088(17) -0.0027(15) C58A 0.024(2) 0.021(2) 0.019(2) -0.0010(16) 0.0139(18) -0.0002(16) C59A 0.022(2) 0.0184(19) 0.022(2) 0.0014(15) 0.0156(18) 0.0020(15) C60A 0.0169(18) 0.0180(19) 0.0185(19) 0.0003(15) 0.0100(16) 0.0006(15) C61A 0.026(2) 0.029(2) 0.023(2) -0.0055(18) 0.0158(19) -0.0068(18) C62A 0.020(2) 0.027(2) 0.026(2) -0.0034(17) 0.0143(19) 0.0012(17) F1A 0.0473(19) 0.0437(18) 0.0352(17) -0.0191(14) 0.0132(15) 0.0151(15) F2A 0.0457(17) 0.0241(13) 0.0437(17) 0.0095(12) 0.0345(15) 0.0112(12) F3A 0.0376(16) 0.0389(16) 0.063(2) 0.0161(15) 0.0402(16) 0.0170(13) F4A 0.0328(15) 0.0495(19) 0.0376(17) 0.0229(14) 0.0157(14) -0.0060(14) F5A 0.0267(13) 0.0345(15) 0.0407(16) -0.0042(12) 0.0261(13) -0.0082(11) F6A 0.0450(16) 0.0195(13) 0.0518(18) -0.0073(12) 0.0388(15) -0.0080(11) F7A 0.088(3) 0.055(2) 0.140(4) 0.064(3) 0.093(3) 0.032(2) F8A 0.104(3) 0.037(2) 0.0304(19) 0.0060(16) -0.017(2) 0.007(2) F9A 0.080(3) 0.0293(16) 0.065(2) 0.0162(15) 0.050(2) 0.0259(17) F10A 0.201(6) 0.048(2) 0.216(6) -0.083(3) 0.197(6) -0.072(3) F11A 0.107(3) 0.047(2) 0.0197(16) -0.0029(14) 0.0065(19) -0.048(2) F12A 0.0376(15) 0.0209(13) 0.0298(14) -0.0015(11) 0.0166(13) -0.0106(11) F13A 0.0338(15) 0.0283(14) 0.0386(16) 0.0042(12) 0.0247(13) -0.0076(11) F14A 0.0224(13) 0.0417(16) 0.0278(14) 0.0031(12) 0.0131(12) -0.0086(12) F15A 0.0373(16) 0.0384(16) 0.0490(18) -0.0037(13) 0.0348(15) -0.0023(13) F16A 0.033(2) 0.167(5) 0.149(5) 0.135(4) 0.051(3) 0.049(3) F17A 0.069(3) 0.091(3) 0.0286(19) 0.0160(19) 0.0132(19) 0.027(2) F18A 0.059(2) 0.041(2) 0.060(2) 0.0049(18) 0.005(2) 0.0269(18) F19A 0.045(3) 0.053(4) 0.027(3) 0.017(2) -0.002(2) -0.027(3) F20A 0.052(4) 0.097(5) 0.074(4) -0.064(4) 0.052(4) -0.049(3) F21A 0.031(2) 0.031(2) 0.051(3) -0.012(2) 0.011(2) -0.0083(18) F19' 0.045(3) 0.053(4) 0.027(3) 0.017(2) -0.002(2) -0.027(3) F20' 0.052(4) 0.097(5) 0.074(4) -0.064(4) 0.052(4) -0.049(3) F21' 0.031(2) 0.031(2) 0.051(3) -0.012(2) 0.011(2) -0.0083(18) F22A 0.0199(15) 0.131(4) 0.0370(18) -0.030(2) 0.0084(14) 0.0178(19) F23A 0.054(2) 0.0344(18) 0.136(4) -0.033(2) 0.071(3) -0.0077(15) F24A 0.051(2) 0.092(3) 0.094(3) 0.051(2) 0.059(2) 0.030(2) B1B 0.025(2) 0.013(2) 0.028(2) -0.0002(18) 0.019(2) -0.0036(17) C31B 0.0205(18) 0.0152(18) 0.0203(19) 0.0020(15) 0.0145(17) -0.0023(15) C32B 0.025(2) 0.0152(19) 0.023(2) 0.0015(15) 0.0165(18) -0.0005(15) C33B 0.025(2) 0.0159(19) 0.020(2) 0.0042(15) 0.0141(18) 0.0036(15) C34B 0.0205(19) 0.025(2) 0.022(2) 0.0033(17) 0.0138(17) 0.0000(17) C35B 0.021(2) 0.020(2) 0.021(2) 0.0034(16) 0.0137(18) -0.0013(16) C36B 0.023(2) 0.0120(17) 0.022(2) 0.0002(15) 0.0136(18) 0.0001(15) C37B 0.036(2) 0.023(2) 0.032(2) 0.0091(18) 0.026(2) 0.0116(19) C38B 0.029(2) 0.021(2) 0.036(3) 0.0018(18) 0.022(2) -0.0023(18) C39B 0.0193(19) 0.0169(19) 0.026(2) -0.0021(16) 0.0150(18) -0.0053(15) C40B 0.021(2) 0.023(2) 0.027(2) -0.0035(17) 0.0164(19) -0.0026(16) C41B 0.019(2) 0.032(2) 0.032(2) -0.0056(19) 0.016(2) -0.0012(17) C42B 0.018(2) 0.024(2) 0.031(2) -0.0015(18) 0.0123(19) 0.0024(16) C43B 0.019(2) 0.019(2) 0.026(2) -0.0004(16) 0.0132(18) -0.0034(15) C44B 0.021(2) 0.0155(19) 0.026(2) -0.0007(16) 0.0150(18) -0.0016(15) C45B 0.040(3) 0.044(3) 0.042(3) 0.003(2) 0.028(3) 0.020(2) C46B 0.026(2) 0.023(2) 0.029(2) 0.0049(18) 0.015(2) 0.0040(17) C47B 0.024(2) 0.0151(19) 0.032(2) 0.0002(16) 0.0202(19) -0.0013(15) C48B 0.022(2) 0.0151(19) 0.030(2) -0.0006(16) 0.0172(19) -0.0027(15) C49B 0.021(2) 0.0170(19) 0.031(2) 0.0005(17) 0.0156(19) 0.0006(16) C50B 0.019(2) 0.018(2) 0.039(3) 0.0015(18) 0.019(2) -0.0031(15) C51B 0.024(2) 0.023(2) 0.038(3) 0.0034(18) 0.024(2) 0.0002(17) C52B 0.028(2) 0.019(2) 0.034(2) 0.0010(17) 0.024(2) 0.0004(17) C53B 0.024(2) 0.023(2) 0.032(2) -0.0014(18) 0.014(2) -0.0035(17) C54B 0.030(2) 0.033(3) 0.045(3) 0.010(2) 0.026(2) -0.001(2) C55B 0.024(2) 0.0157(19) 0.027(2) 0.0015(16) 0.0190(19) -0.0009(15) C56B 0.032(2) 0.0175(19) 0.032(2) 0.0020(17) 0.026(2) 0.0030(17) C57B 0.030(2) 0.022(2) 0.030(2) 0.0058(18) 0.021(2) 0.0060(18) C58B 0.028(2) 0.026(2) 0.026(2) 0.0035(18) 0.017(2) 0.0052(18) C59B 0.023(2) 0.020(2) 0.028(2) 0.0020(17) 0.0161(19) -0.0003(16) C60B 0.020(2) 0.020(2) 0.026(2) 0.0037(16) 0.0151(18) 0.0012(16) C61B 0.050(3) 0.028(2) 0.034(3) 0.010(2) 0.028(3) 0.014(2) C62B 0.025(2) 0.023(2) 0.028(2) -0.0007(18) 0.014(2) -0.0008(17) F1B 0.112(3) 0.0307(17) 0.074(2) 0.0259(16) 0.078(3) 0.0297(19) F2B 0.0476(18) 0.0291(15) 0.057(2) -0.0135(14) 0.0349(17) -0.0033(13) F3B 0.0383(16) 0.0340(16) 0.0508(18) 0.0006(13) 0.0322(15) 0.0070(13) F4B 0.0399(17) 0.0281(15) 0.065(2) 0.0224(14) 0.0335(17) 0.0036(13) F5B 0.066(2) 0.0345(17) 0.051(2) -0.0127(14) 0.0404(18) -0.0263(16) F6B 0.0439(17) 0.0334(16) 0.071(2) 0.0055(15) 0.0481(18) -0.0047(13) F7B 0.101(5) 0.095(5) 0.047(3) 0.029(3) 0.057(3) 0.066(4) F8B 0.051(3) 0.035(3) 0.062(4) -0.020(3) 0.043(3) -0.011(2) F9B 0.040(3) 0.064(3) 0.056(3) -0.004(3) 0.036(3) 0.011(3) F7" 0.101(5) 0.095(5) 0.047(3) 0.029(3) 0.057(3) 0.066(4) F8" 0.051(3) 0.035(3) 0.062(4) -0.020(3) 0.043(3) -0.011(2) F9" 0.040(3) 0.064(3) 0.056(3) -0.004(3) 0.036(3) 0.011(3) F10B 0.0425(17) 0.0311(15) 0.0409(17) 0.0162(13) 0.0266(15) 0.0167(13) F11B 0.0425(17) 0.0421(18) 0.0280(15) -0.0026(13) 0.0131(14) -0.0111(14) F12B 0.0399(16) 0.0426(17) 0.0406(17) 0.0151(13) 0.0299(15) 0.0123(13) F13B 0.0370(16) 0.0483(18) 0.0312(15) -0.0101(13) 0.0225(14) -0.0130(13) F14B 0.0406(18) 0.0422(18) 0.0315(16) 0.0018(14) 0.0090(14) 0.0134(14) F15B 0.0447(17) 0.0303(15) 0.0440(18) -0.0132(13) 0.0264(15) -0.0183(13) F16B 0.088(4) 0.070(4) 0.137(6) 0.063(4) 0.103(4) 0.047(3) F17B 0.046(3) 0.069(4) 0.036(2) 0.011(2) 0.018(2) -0.025(3) F18B 0.066(3) 0.033(2) 0.055(3) 0.0025(19) 0.044(3) -0.017(2) F16" 0.088(4) 0.070(4) 0.137(6) 0.063(4) 0.103(4) 0.047(3) F17" 0.046(3) 0.069(4) 0.036(2) 0.011(2) 0.018(2) -0.025(3) F18" 0.066(3) 0.033(2) 0.055(3) 0.0025(19) 0.044(3) -0.017(2) F19B 0.053(2) 0.047(2) 0.049(2) 0.0167(17) 0.0119(18) 0.0149(17) F20B 0.133(4) 0.069(3) 0.157(5) 0.079(3) 0.132(4) 0.065(3) F21B 0.074(2) 0.0275(16) 0.0460(19) 0.0078(14) 0.0317(19) 0.0196(16) F22B 0.062(2) 0.0315(16) 0.0239(15) -0.0043(12) 0.0117(15) -0.0017(15) F23B 0.0422(17) 0.0245(14) 0.0528(19) -0.0021(13) 0.0311(16) -0.0068(12) F24B 0.0350(16) 0.0295(15) 0.0475(18) -0.0129(13) 0.0239(15) -0.0004(12) _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 Ru1A C29A 1.862(4) . ? Ru1A C30A 1.893(5) . ? Ru1A C1A 2.009(4) . ? Ru1A P1A 2.4338(11) . ? Ru1A P2A 2.4424(11) . ? Ru1A Ru2A 3.1092(5) . ? Ru2A C5A 2.161(4) . ? Ru2A C3A 2.161(4) . ? Ru2A C4A 2.163(4) . ? Ru2A C9A 2.173(5) . ? Ru2A C2A 2.174(4) . ? Ru2A C8A 2.184(5) . ? Ru2A C1A 2.194(4) . ? Ru2A C10A 2.215(5) . ? Ru2A C7A 2.228(5) . ? Ru2A C6A 2.237(5) . ? P1A C11A 1.863(4) . ? P1A C17A 1.883(5) . ? P1A C13A 1.895(5) . ? P2A C12A 1.864(4) . ? P2A C25A 1.885(4) . ? P2A C21A 1.890(5) . ? O1A C29A 1.140(5) . ? O2A C30A 1.151(6) . ? C1A C5A 1.451(5) . ? C1A C2A 1.454(6) . ? C2A C3A 1.419(6) . ? C2A C12A 1.493(6) . ? C3A C4A 1.444(6) . ? C3A H3AA 1.0000 . ? C4A C5A 1.422(6) . ? C4A H4AA 1.0000 . ? C5A C11A 1.503(6) . ? C6A C10A 1.414(9) . ? C6A C7A 1.420(9) . ? C6A H6AA 1.0000 . ? C7A C8A 1.418(8) . ? C7A H7AA 1.0000 . ? C8A C9A 1.419(9) . ? C8A H8AA 1.0000 . ? C9A C10A 1.397(9) . ? C9A H9AA 1.0000 . ? C10A H10A 1.0000 . ? C11A H11A 0.9900 . ? C11A H11B 0.9900 . ? C12A H12A 0.9900 . ? C12A H12B 0.9900 . ? C13A C16A 1.528(7) . ? C13A C14A 1.531(7) . ? C13A C15A 1.543(7) . ? C14A H14A 0.9800 . ? C14A H14B 0.9800 . ? C14A H14C 0.9800 . ? C15A H15A 0.9800 . ? C15A H15B 0.9800 . ? C15A H15C 0.9800 . ? C16A H16A 0.9800 . ? C16A H16B 0.9800 . ? C16A H16C 0.9800 . ? C17A C18A 1.529(8) . ? C17A C19A 1.534(7) . ? C17A C20A 1.544(6) . ? C18A H18A 0.9800 . ? C18A H18B 0.9800 . ? C18A H18C 0.9800 . ? C19A H19A 0.9800 . ? C19A H19B 0.9800 . ? C19A H19C 0.9800 . ? C20A H20A 0.9800 . ? C20A H20B 0.9800 . ? C20A H20C 0.9800 . ? C21A C24A 1.536(6) . ? C21A C22A 1.538(6) . ? C21A C23A 1.550(6) . ? C22A H22A 0.9800 . ? C22A H22B 0.9800 . ? C22A H22C 0.9800 . ? C23A H23A 0.9800 . ? C23A H23B 0.9800 . ? C23A H23C 0.9800 . ? C24A H24A 0.9800 . ? C24A H24B 0.9800 . ? C24A H24C 0.9800 . ? C25A C26A 1.528(7) . ? C25A C28A 1.529(6) . ? C25A C27A 1.534(6) . ? C26A H26A 0.9800 . ? C26A H26B 0.9800 . ? C26A H26C 0.9800 . ? C27A H27A 0.9800 . ? C27A H27B 0.9800 . ? C27A H27C 0.9800 . ? C28A H28A 0.9800 . ? C28A H28B 0.9800 . ? C28A H28C 0.9800 . ? Ru1B C29B 1.828(5) . ? Ru1B C30B 1.909(5) . ? Ru1B C1B 2.005(4) . ? Ru1B P1B 2.4337(12) . ? Ru1B P2B 2.4428(11) . ? Ru1B Ru2B 3.1384(6) . ? Ru2B C4B 2.159(5) . ? Ru2B C3B 2.160(5) . ? Ru2B C5B 2.161(5) . ? Ru2B C2B 2.169(5) . ? Ru2B C9B 2.169(6) . ? Ru2B C8B 2.184(6) . ? Ru2B C1B 2.203(4) . ? Ru2B C10B 2.207(6) . ? Ru2B C7B 2.216(6) . ? Ru2B C6B 2.234(6) . ? P1B C11B 1.873(5) . ? P1B C17B 1.876(5) . ? P1B C13B 1.900(5) . ? P2B C12B 1.874(5) . ? P2B C25B 1.876(5) . ? P2B C21B 1.893(5) . ? O1B C29B 1.152(6) . ? O2B C30B 1.140(6) . ? C1B C5B 1.454(6) . ? C1B C2B 1.459(6) . ? C2B C3B 1.437(7) . ? C2B C12B 1.501(7) . ? C3B C4B 1.419(8) . ? C3B H3BA 1.0000 . ? C4B C5B 1.426(7) . ? C4B H4BA 1.0000 . ? C5B C11B 1.505(7) . ? C6B C10B 1.412(10) . ? C6B C7B 1.412(10) . ? C6B H6BA 1.0000 . ? C7B C8B 1.438(10) . ? C7B H7BA 1.0000 . ? C8B C9B 1.424(10) . ? C8B H8BA 1.0000 . ? C9B C10B 1.409(11) . ? C9B H9BA 1.0000 . ? C10B H10B 1.0000 . ? C11B H11C 0.9900 . ? C11B H11D 0.9900 . ? C12B H12C 0.9900 . ? C12B H12D 0.9900 . ? C13B C16B 1.525(7) . ? C13B C14B 1.539(7) . ? C13B C15B 1.545(6) . ? C14B H14D 0.9800 . ? C14B H14E 0.9800 . ? C14B H14F 0.9800 . ? C15B H15D 0.9800 . ? C15B H15E 0.9800 . ? C15B H15F 0.9800 . ? C16B H16D 0.9800 . ? C16B H16E 0.9800 . ? C16B H16F 0.9800 . ? C17B C18B 1.525(8) . ? C17B C20B 1.534(8) . ? C17B C19B 1.542(7) . ? C18B H18D 0.9800 . ? C18B H18E 0.9800 . ? C18B H18F 0.9800 . ? C19B H19D 0.9800 . ? C19B H19E 0.9800 . ? C19B H19F 0.9800 . ? C20B H20D 0.9800 . ? C20B H20E 0.9800 . ? C20B H20F 0.9800 . ? C21B C23B 1.534(7) . ? C21B C22B 1.540(6) . ? C21B C24B 1.549(7) . ? C22B H22D 0.9800 . ? C22B H22E 0.9800 . ? C22B H22F 0.9800 . ? C23B H23D 0.9800 . ? C23B H23E 0.9800 . ? C23B H23F 0.9800 . ? C24B H24D 0.9800 . ? C24B H24E 0.9800 . ? C24B H24F 0.9800 . ? C25B C28B 1.524(7) . ? C25B C26B 1.529(7) . ? C25B C27B 1.543(7) . ? C26B H26D 0.9800 . ? C26B H26E 0.9800 . ? C26B H26F 0.9800 . ? C27B H27D 0.9800 . ? C27B H27E 0.9800 . ? C27B H27F 0.9800 . ? C28B H28D 0.9800 . ? C28B H28E 0.9800 . ? C28B H28F 0.9800 . ? B1A C39A 1.624(6) . ? B1A C55A 1.635(6) . ? B1A C31A 1.639(6) . ? B1A C47A 1.643(6) . ? C31A C32A 1.399(5) . ? C31A C36A 1.401(5) . ? C32A C33A 1.391(6) . ? C32A H32A 0.9500 . ? C33A C34A 1.392(6) . ? C33A C37A 1.498(6) . ? C34A C35A 1.379(6) . ? C34A H34A 0.9500 . ? C35A C36A 1.395(6) . ? C35A C38A 1.502(6) . ? C36A H36A 0.9500 . ? C37A F1A 1.331(5) . ? C37A F3A 1.335(5) . ? C37A F2A 1.345(5) . ? C38A F4A 1.334(5) . ? C38A F5A 1.335(5) . ? C38A F6A 1.346(5) . ? C39A C40A 1.405(5) . ? C39A C44A 1.408(5) . ? C40A C41A 1.385(6) . ? C40A H40A 0.9500 . ? C41A C42A 1.386(6) . ? C41A C45A 1.497(6) . ? C42A C43A 1.388(6) . ? C42A H42A 0.9500 . ? C43A C44A 1.387(6) . ? C43A C46A 1.497(6) . ? C44A H44A 0.9500 . ? C45A F8A 1.306(6) . ? C45A F7A 1.317(6) . ? C45A F9A 1.325(6) . ? C46A F10A 1.321(7) . ? C46A F12A 1.325(6) . ? C46A F11A 1.345(7) . ? C47A C52A 1.394(5) . ? C47A C48A 1.399(6) . ? C48A C49A 1.403(6) . ? C48A H48A 0.9500 . ? C49A C50A 1.388(6) . ? C49A C53A 1.490(6) . ? C50A C51A 1.386(6) . ? C50A H50A 0.9500 . ? C51A C52A 1.387(6) . ? C51A C54A 1.500(6) . ? C52A H52A 0.9500 . ? C53A F13A 1.339(5) . ? C53A F14A 1.340(5) . ? C53A F15A 1.345(5) . ? C54A F16A 1.289(6) . ? C54A F18A 1.317(6) . ? C54A F17A 1.321(6) . ? C55A C56A 1.393(6) . ? C55A C60A 1.406(5) . ? C56A C57A 1.394(6) . ? C56A H56A 0.9500 . ? C57A C58A 1.387(6) . ? C57A C61A 1.507(6) . ? C58A C59A 1.392(6) . ? C58A H58A 0.9500 . ? C59A C60A 1.388(6) . ? C59A C62A 1.492(6) . ? C60A H60A 0.9500 . ? C61A F19' 1.253(11) . ? C61A F19A 1.260(7) . ? C61A F20' 1.279(9) . ? C61A F20A 1.334(8) . ? C61A F21A 1.367(7) . ? C61A F21' 1.392(10) . ? C62A F22A 1.309(5) . ? C62A F24A 1.314(6) . ? C62A F23A 1.321(5) . ? B1B C31B 1.635(6) . ? B1B C47B 1.641(6) . ? B1B C39B 1.642(6) . ? B1B C55B 1.645(7) . ? C31B C36B 1.402(5) . ? C31B C32B 1.403(6) . ? C32B C33B 1.388(6) . ? C32B H32B 0.9500 . ? C33B C34B 1.382(6) . ? C33B C37B 1.499(6) . ? C34B C35B 1.388(6) . ? C34B H34B 0.9500 . ? C35B C36B 1.395(6) . ? C35B C38B 1.493(6) . ? C36B H36B 0.9500 . ? C37B F1B 1.327(5) . ? C37B F3B 1.329(5) . ? C37B F2B 1.364(6) . ? C38B F6B 1.332(5) . ? C38B F5B 1.334(6) . ? C38B F4B 1.344(5) . ? C39B C40B 1.401(6) . ? C39B C44B 1.403(6) . ? C40B C41B 1.388(6) . ? C40B H40B 0.9500 . ? C41B C42B 1.387(7) . ? C41B C45B 1.491(7) . ? C42B C43B 1.395(6) . ? C42B H42B 0.9500 . ? C43B C44B 1.386(6) . ? C43B C46B 1.494(6) . ? C44B H44B 0.9500 . ? C45B F7" 1.16(2) . ? C45B F8" 1.167(15) . ? C45B F7B 1.348(8) . ? C45B F9" 1.382(13) . ? C45B F9B 1.403(8) . ? C45B F8B 1.423(8) . ? C46B F10B 1.337(5) . ? C46B F12B 1.338(5) . ? C46B F11B 1.342(5) . ? C47B C48B 1.390(6) . ? C47B C52B 1.411(6) . ? C48B C49B 1.391(6) . ? C48B H48B 0.9500 . ? C49B C50B 1.394(6) . ? C49B C53B 1.493(7) . ? C50B C51B 1.385(7) . ? C50B H50B 0.9500 . ? C51B C52B 1.390(6) . ? C51B C54B 1.504(6) . ? C52B H52B 0.9500 . ? C53B F13B 1.334(6) . ? C53B F15B 1.335(5) . ? C53B F14B 1.337(5) . ? C54B F17" 1.222(14) . ? C54B F16" 1.27(2) . ? C54B F16B 1.274(7) . ? C54B F17B 1.320(8) . ? C54B F18B 1.376(7) . ? C54B F18" 1.402(16) . ? C55B C60B 1.398(6) . ? C55B C56B 1.408(6) . ? C56B C57B 1.377(7) . ? C56B H56B 0.9500 . ? C57B C58B 1.390(6) . ? C57B C61B 1.504(6) . ? C58B C59B 1.388(6) . ? C58B H58B 0.9500 . ? C59B C60B 1.390(6) . ? C59B C62B 1.499(6) . ? C60B H60B 0.9500 . ? C61B F20B 1.291(6) . ? C61B F21B 1.328(6) . ? C61B F19B 1.347(7) . ? C62B F22B 1.325(5) . ? C62B F23B 1.333(5) . ? C62B F24B 1.354(5) . ? F7" F9" 1.434(18) . ? 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 C29A Ru1A C30A 87.2(2) . . ? C29A Ru1A C1A 129.39(18) . . ? C30A Ru1A C1A 143.42(19) . . ? C29A Ru1A P1A 90.88(13) . . ? C30A Ru1A P1A 103.59(13) . . ? C1A Ru1A P1A 78.71(12) . . ? C29A Ru1A P2A 90.34(13) . . ? C30A Ru1A P2A 104.07(13) . . ? C1A Ru1A P2A 79.23(12) . . ? P1A Ru1A P2A 152.34(4) . . ? C29A Ru1A Ru2A 174.02(14) . . ? C30A Ru1A Ru2A 98.78(15) . . ? C1A Ru1A Ru2A 44.64(11) . . ? P1A Ru1A Ru2A 87.97(3) . . ? P2A Ru1A Ru2A 87.97(3) . . ? C5A Ru2A C3A 64.76(16) . . ? C5A Ru2A C4A 38.39(15) . . ? C3A Ru2A C4A 39.02(17) . . ? C5A Ru2A C9A 119.28(19) . . ? C3A Ru2A C9A 110.5(2) . . ? C4A Ru2A C9A 97.58(19) . . ? C5A Ru2A C2A 65.05(15) . . ? C3A Ru2A C2A 38.19(15) . . ? C4A Ru2A C2A 64.85(16) . . ? C9A Ru2A C2A 146.66(19) . . ? C5A Ru2A C8A 148.35(19) . . ? C3A Ru2A C8A 99.2(2) . . ? C4A Ru2A C8A 112.08(19) . . ? C9A Ru2A C8A 38.0(2) . . ? C2A Ru2A C8A 119.9(2) . . ? C5A Ru2A C1A 38.92(14) . . ? C3A Ru2A C1A 64.58(15) . . ? C4A Ru2A C1A 64.79(15) . . ? C9A Ru2A C1A 158.20(19) . . ? C2A Ru2A C1A 38.88(15) . . ? C8A Ru2A C1A 158.7(2) . . ? C5A Ru2A C10A 114.2(2) . . ? C3A Ru2A C10A 145.3(2) . . ? C4A Ru2A C10A 117.1(2) . . ? C9A Ru2A C10A 37.1(2) . . ? C2A Ru2A C10A 176.2(2) . . ? C8A Ru2A C10A 62.9(2) . . ? C1A Ru2A C10A 138.2(2) . . ? C5A Ru2A C7A 172.4(2) . . ? C3A Ru2A C7A 122.4(2) . . ? C4A Ru2A C7A 148.8(2) . . ? C9A Ru2A C7A 62.3(2) . . ? C2A Ru2A C7A 118.2(2) . . ? C8A Ru2A C7A 37.5(2) . . ? C1A Ru2A C7A 139.08(18) . . ? C10A Ru2A C7A 62.0(2) . . ? C5A Ru2A C6A 135.9(2) . . ? C3A Ru2A C6A 159.4(2) . . ? C4A Ru2A C6A 154.1(2) . . ? C9A Ru2A C6A 62.0(2) . . ? C2A Ru2A C6A 140.8(2) . . ? C8A Ru2A C6A 62.7(2) . . ? C1A Ru2A C6A 129.76(18) . . ? C10A Ru2A C6A 37.0(2) . . ? C7A Ru2A C6A 37.1(2) . . ? C5A Ru2A Ru1A 67.37(11) . . ? C3A Ru2A Ru1A 102.13(11) . . ? C4A Ru2A Ru1A 102.50(11) . . ? C9A Ru2A Ru1A 146.23(16) . . ? C2A Ru2A Ru1A 67.10(10) . . ? C8A Ru2A Ru1A 144.27(16) . . ? C1A Ru2A Ru1A 40.05(10) . . ? C10A Ru2A Ru1A 109.13(17) . . ? C7A Ru2A Ru1A 106.94(15) . . ? C6A Ru2A Ru1A 89.79(14) . . ? C11A P1A C17A 107.7(2) . . ? C11A P1A C13A 101.4(2) . . ? C17A P1A C13A 109.9(2) . . ? C11A P1A Ru1A 103.66(14) . . ? C17A P1A Ru1A 116.81(16) . . ? C13A P1A Ru1A 115.59(15) . . ? C12A P2A C25A 108.3(2) . . ? C12A P2A C21A 101.7(2) . . ? C25A P2A C21A 108.6(2) . . ? C12A P2A Ru1A 103.39(14) . . ? C25A P2A Ru1A 116.93(15) . . ? C21A P2A Ru1A 116.31(14) . . ? C5A C1A C2A 106.7(3) . . ? C5A C1A Ru1A 121.2(3) . . ? C2A C1A Ru1A 120.7(3) . . ? C5A C1A Ru2A 69.3(2) . . ? C2A C1A Ru2A 69.8(2) . . ? Ru1A C1A Ru2A 95.31(16) . . ? C3A C2A C1A 108.2(4) . . ? C3A C2A C12A 130.5(4) . . ? C1A C2A C12A 121.3(3) . . ? C3A C2A Ru2A 70.4(2) . . ? C1A C2A Ru2A 71.3(2) . . ? C12A C2A Ru2A 123.1(3) . . ? C2A C3A C4A 108.7(4) . . ? C2A C3A Ru2A 71.4(2) . . ? C4A C3A Ru2A 70.6(2) . . ? C2A C3A H3AA 125.6 . . ? C4A C3A H3AA 125.6 . . ? Ru2A C3A H3AA 125.6 . . ? C5A C4A C3A 107.7(4) . . ? C5A C4A Ru2A 70.7(2) . . ? C3A C4A Ru2A 70.4(2) . . ? C5A C4A H4AA 126.1 . . ? C3A C4A H4AA 126.1 . . ? Ru2A C4A H4AA 126.1 . . ? C4A C5A C1A 108.7(4) . . ? C4A C5A C11A 130.4(4) . . ? C1A C5A C11A 120.9(3) . . ? C4A C5A Ru2A 70.9(2) . . ? C1A C5A Ru2A 71.8(2) . . ? C11A C5A Ru2A 121.4(3) . . ? C10A C6A C7A 107.8(5) . . ? C10A C6A Ru2A 70.7(3) . . ? C7A C6A Ru2A 71.1(3) . . ? C10A C6A H6AA 126.1 . . ? C7A C6A H6AA 126.1 . . ? Ru2A C6A H6AA 126.1 . . ? C8A C7A C6A 108.2(5) . . ? C8A C7A Ru2A 69.6(3) . . ? C6A C7A Ru2A 71.8(3) . . ? C8A C7A H7AA 125.9 . . ? C6A C7A H7AA 125.9 . . ? Ru2A C7A H7AA 125.9 . . ? C7A C8A C9A 106.9(5) . . ? C7A C8A Ru2A 72.9(3) . . ? C9A C8A Ru2A 70.6(3) . . ? C7A C8A H8AA 126.4 . . ? C9A C8A H8AA 126.4 . . ? Ru2A C8A H8AA 126.4 . . ? C10A C9A C8A 109.2(5) . . ? C10A C9A Ru2A 73.1(3) . . ? C8A C9A Ru2A 71.4(3) . . ? C10A C9A H9AA 125.3 . . ? C8A C9A H9AA 125.3 . . ? Ru2A C9A H9AA 125.3 . . ? C9A C10A C6A 108.0(6) . . ? C9A C10A Ru2A 69.8(3) . . ? C6A C10A Ru2A 72.3(3) . . ? C9A C10A H10A 126.0 . . ? C6A C10A H10A 126.0 . . ? Ru2A C10A H10A 126.0 . . ? C5A C11A P1A 106.4(3) . . ? C5A C11A H11A 110.4 . . ? P1A C11A H11A 110.4 . . ? C5A C11A H11B 110.4 . . ? P1A C11A H11B 110.4 . . ? H11A C11A H11B 108.6 . . ? C2A C12A P2A 106.8(3) . . ? C2A C12A H12A 110.4 . . ? P2A C12A H12A 110.4 . . ? C2A C12A H12B 110.4 . . ? P2A C12A H12B 110.4 . . ? H12A C12A H12B 108.6 . . ? C16A C13A C14A 109.5(4) . . ? C16A C13A C15A 107.5(4) . . ? C14A C13A C15A 106.6(4) . . ? C16A C13A P1A 111.3(4) . . ? C14A C13A P1A 108.1(3) . . ? C15A C13A P1A 113.7(3) . . ? C13A C14A H14A 109.5 . . ? C13A C14A H14B 109.5 . . ? H14A C14A H14B 109.5 . . ? C13A C14A H14C 109.5 . . ? H14A C14A H14C 109.5 . . ? H14B C14A H14C 109.5 . . ? C13A C15A H15A 109.5 . . ? C13A C15A H15B 109.5 . . ? H15A C15A H15B 109.5 . . ? C13A C15A H15C 109.5 . . ? H15A C15A H15C 109.5 . . ? H15B C15A H15C 109.5 . . ? C13A C16A H16A 109.5 . . ? C13A C16A H16B 109.5 . . ? H16A C16A H16B 109.5 . . ? C13A C16A H16C 109.5 . . ? H16A C16A H16C 109.5 . . ? H16B C16A H16C 109.5 . . ? C18A C17A C19A 108.6(4) . . ? C18A C17A C20A 108.2(5) . . ? C19A C17A C20A 108.0(4) . . ? C18A C17A P1A 107.6(3) . . ? C19A C17A P1A 114.4(4) . . ? C20A C17A P1A 110.0(3) . . ? C17A C18A H18A 109.5 . . ? C17A C18A H18B 109.5 . . ? H18A C18A H18B 109.5 . . ? C17A C18A H18C 109.5 . . ? H18A C18A H18C 109.5 . . ? H18B C18A H18C 109.5 . . ? C17A C19A H19A 109.5 . . ? C17A C19A H19B 109.5 . . ? H19A C19A H19B 109.5 . . ? C17A C19A H19C 109.5 . . ? H19A C19A H19C 109.5 . . ? H19B C19A H19C 109.5 . . ? C17A C20A H20A 109.5 . . ? C17A C20A H20B 109.5 . . ? H20A C20A H20B 109.5 . . ? C17A C20A H20C 109.5 . . ? H20A C20A H20C 109.5 . . ? H20B C20A H20C 109.5 . . ? C24A C21A C22A 107.8(4) . . ? C24A C21A C23A 108.7(4) . . ? C22A C21A C23A 106.9(4) . . ? C24A C21A P2A 111.8(3) . . ? C22A C21A P2A 108.2(3) . . ? C23A C21A P2A 113.1(3) . . ? C21A C22A H22A 109.5 . . ? C21A C22A H22B 109.5 . . ? H22A C22A H22B 109.5 . . ? C21A C22A H22C 109.5 . . ? H22A C22A H22C 109.5 . . ? H22B C22A H22C 109.5 . . ? C21A C23A H23A 109.5 . . ? C21A C23A H23B 109.5 . . ? H23A C23A H23B 109.5 . . ? C21A C23A H23C 109.5 . . ? H23A C23A H23C 109.5 . . ? H23B C23A H23C 109.5 . . ? C21A C24A H24A 109.5 . . ? C21A C24A H24B 109.5 . . ? H24A C24A H24B 109.5 . . ? C21A C24A H24C 109.5 . . ? H24A C24A H24C 109.5 . . ? H24B C24A H24C 109.5 . . ? C26A C25A C28A 108.3(4) . . ? C26A C25A C27A 108.1(4) . . ? C28A C25A C27A 109.3(4) . . ? C26A C25A P2A 106.7(3) . . ? C28A C25A P2A 109.5(3) . . ? C27A C25A P2A 114.7(3) . . ? C25A C26A H26A 109.5 . . ? C25A C26A H26B 109.5 . . ? H26A C26A H26B 109.5 . . ? C25A C26A H26C 109.5 . . ? H26A C26A H26C 109.5 . . ? H26B C26A H26C 109.5 . . ? C25A C27A H27A 109.5 . . ? C25A C27A H27B 109.5 . . ? H27A C27A H27B 109.5 . . ? C25A C27A H27C 109.5 . . ? H27A C27A H27C 109.5 . . ? H27B C27A H27C 109.5 . . ? C25A C28A H28A 109.5 . . ? C25A C28A H28B 109.5 . . ? H28A C28A H28B 109.5 . . ? C25A C28A H28C 109.5 . . ? H28A C28A H28C 109.5 . . ? H28B C28A H28C 109.5 . . ? O1A C29A Ru1A 178.2(4) . . ? O2A C30A Ru1A 173.5(4) . . ? C29B Ru1B C30B 89.3(3) . . ? C29B Ru1B C1B 125.5(2) . . ? C30B Ru1B C1B 145.1(2) . . ? C29B Ru1B P1B 89.47(14) . . ? C30B Ru1B P1B 102.73(15) . . ? C1B Ru1B P1B 78.88(13) . . ? C29B Ru1B P2B 90.84(15) . . ? C30B Ru1B P2B 103.41(15) . . ? C1B Ru1B P2B 79.74(13) . . ? P1B Ru1B P2B 153.86(4) . . ? C29B Ru1B Ru2B 169.73(17) . . ? C30B Ru1B Ru2B 100.87(19) . . ? C1B Ru1B Ru2B 44.24(12) . . ? P1B Ru1B Ru2B 87.24(3) . . ? P2B Ru1B Ru2B 87.86(3) . . ? C4B Ru2B C3B 38.4(2) . . ? C4B Ru2B C5B 38.56(19) . . ? C3B Ru2B C5B 64.8(2) . . ? C4B Ru2B C2B 64.66(19) . . ? C3B Ru2B C2B 38.77(18) . . ? C5B Ru2B C2B 65.11(18) . . ? C4B Ru2B C9B 98.1(2) . . ? C3B Ru2B C9B 110.8(3) . . ? C5B Ru2B C9B 119.2(2) . . ? C2B Ru2B C9B 147.5(3) . . ? C4B Ru2B C8B 112.8(2) . . ? C3B Ru2B C8B 99.9(3) . . ? C5B Ru2B C8B 148.9(2) . . ? C2B Ru2B C8B 120.6(2) . . ? C9B Ru2B C8B 38.2(3) . . ? C4B Ru2B C1B 64.80(17) . . ? C3B Ru2B C1B 65.04(18) . . ? C5B Ru2B C1B 38.91(16) . . ? C2B Ru2B C1B 38.99(16) . . ? C9B Ru2B C1B 158.1(2) . . ? C8B Ru2B C1B 159.5(2) . . ? C4B Ru2B C10B 117.6(3) . . ? C3B Ru2B C10B 145.8(3) . . ? C5B Ru2B C10B 113.4(2) . . ? C2B Ru2B C10B 174.9(3) . . ? C9B Ru2B C10B 37.6(3) . . ? C8B Ru2B C10B 63.3(3) . . ? C1B Ru2B C10B 136.8(2) . . ? C4B Ru2B C7B 150.3(2) . . ? C3B Ru2B C7B 124.0(3) . . ? C5B Ru2B C7B 170.7(2) . . ? C2B Ru2B C7B 118.8(2) . . ? C9B Ru2B C7B 62.7(3) . . ? C8B Ru2B C7B 38.1(3) . . ? C1B Ru2B C7B 138.5(2) . . ? C10B Ru2B C7B 61.8(3) . . ? C4B Ru2B C6B 154.5(3) . . ? C3B Ru2B C6B 160.9(2) . . ? C5B Ru2B C6B 134.3(2) . . ? C2B Ru2B C6B 140.3(2) . . ? C9B Ru2B C6B 62.8(3) . . ? C8B Ru2B C6B 63.5(3) . . ? C1B Ru2B C6B 128.0(2) . . ? C10B Ru2B C6B 37.1(3) . . ? C7B Ru2B C6B 37.0(3) . . ? C4B Ru2B Ru1B 102.01(14) . . ? C3B Ru2B Ru1B 102.07(14) . . ? C5B Ru2B Ru1B 66.92(12) . . ? C2B Ru2B Ru1B 66.64(12) . . ? C9B Ru2B Ru1B 145.8(2) . . ? C8B Ru2B Ru1B 144.09(19) . . ? C1B Ru2B Ru1B 39.43(11) . . ? C10B Ru2B Ru1B 108.3(2) . . ? C7B Ru2B Ru1B 106.12(18) . . ? C6B Ru2B Ru1B 88.67(18) . . ? C11B P1B C17B 108.6(2) . . ? C11B P1B C13B 100.2(2) . . ? C17B P1B C13B 109.3(2) . . ? C11B P1B Ru1B 103.64(16) . . ? C17B P1B Ru1B 117.70(16) . . ? C13B P1B Ru1B 115.50(15) . . ? C12B P2B C25B 107.8(2) . . ? C12B P2B C21B 100.5(2) . . ? C25B P2B C21B 109.3(2) . . ? C12B P2B Ru1B 102.93(16) . . ? C25B P2B Ru1B 117.61(16) . . ? C21B P2B Ru1B 116.55(15) . . ? C5B C1B C2B 106.2(4) . . ? C5B C1B Ru1B 121.7(3) . . ? C2B C1B Ru1B 120.9(3) . . ? C5B C1B Ru2B 69.0(2) . . ? C2B C1B Ru2B 69.2(3) . . ? Ru1B C1B Ru2B 96.34(17) . . ? C3B C2B C1B 108.2(4) . . ? C3B C2B C12B 130.5(4) . . ? C1B C2B C12B 121.3(4) . . ? C3B C2B Ru2B 70.3(3) . . ? C1B C2B Ru2B 71.8(3) . . ? C12B C2B Ru2B 121.6(3) . . ? C4B C3B C2B 108.3(4) . . ? C4B C3B Ru2B 70.8(3) . . ? C2B C3B Ru2B 70.9(3) . . ? C4B C3B H3BA 125.8 . . ? C2B C3B H3BA 125.8 . . ? Ru2B C3B H3BA 125.8 . . ? C3B C4B C5B 108.8(4) . . ? C3B C4B Ru2B 70.9(3) . . ? C5B C4B Ru2B 70.8(3) . . ? C3B C4B H4BA 125.6 . . ? C5B C4B H4BA 125.6 . . ? Ru2B C4B H4BA 125.6 . . ? C4B C5B C1B 108.5(4) . . ? C4B C5B C11B 129.9(4) . . ? C1B C5B C11B 121.4(4) . . ? C4B C5B Ru2B 70.7(3) . . ? C1B C5B Ru2B 72.1(3) . . ? C11B C5B Ru2B 119.1(3) . . ? C10B C6B C7B 107.2(7) . . ? C10B C6B Ru2B 70.5(4) . . ? C7B C6B Ru2B 70.8(4) . . ? C10B C6B H6BA 126.4 . . ? C7B C6B H6BA 126.4 . . ? Ru2B C6B H6BA 126.4 . . ? C6B C7B C8B 109.4(7) . . ? C6B C7B Ru2B 72.2(3) . . ? C8B C7B Ru2B 69.7(3) . . ? C6B C7B H7BA 125.3 . . ? C8B C7B H7BA 125.3 . . ? Ru2B C7B H7BA 125.3 . . ? C9B C8B C7B 105.8(7) . . ? C9B C8B Ru2B 70.3(3) . . ? C7B C8B Ru2B 72.1(3) . . ? C9B C8B H8BA 127.0 . . ? C7B C8B H8BA 127.0 . . ? Ru2B C8B H8BA 127.0 . . ? C10B C9B C8B 108.9(7) . . ? C10B C9B Ru2B 72.7(4) . . ? C8B C9B Ru2B 71.5(3) . . ? C10B C9B H9BA 125.5 . . ? C8B C9B H9BA 125.5 . . ? Ru2B C9B H9BA 125.5 . . ? C9B C10B C6B 108.8(7) . . ? C9B C10B Ru2B 69.7(4) . . ? C6B C10B Ru2B 72.5(4) . . ? C9B C10B H10B 125.6 . . ? C6B C10B H10B 125.6 . . ? Ru2B C10B H10B 125.6 . . ? C5B C11B P1B 106.0(3) . . ? C5B C11B H11C 110.5 . . ? P1B C11B H11C 110.5 . . ? C5B C11B H11D 110.5 . . ? P1B C11B H11D 110.5 . . ? H11C C11B H11D 108.7 . . ? C2B C12B P2B 107.0(3) . . ? C2B C12B H12C 110.3 . . ? P2B C12B H12C 110.3 . . ? C2B C12B H12D 110.3 . . ? P2B C12B H12D 110.3 . . ? H12C C12B H12D 108.6 . . ? C16B C13B C14B 109.3(4) . . ? C16B C13B C15B 108.1(4) . . ? C14B C13B C15B 106.1(4) . . ? C16B C13B P1B 111.8(4) . . ? C14B C13B P1B 108.3(3) . . ? C15B C13B P1B 113.1(3) . . ? C13B C14B H14D 109.5 . . ? C13B C14B H14E 109.5 . . ? H14D C14B H14E 109.5 . . ? C13B C14B H14F 109.5 . . ? H14D C14B H14F 109.5 . . ? H14E C14B H14F 109.5 . . ? C13B C15B H15D 109.5 . . ? C13B C15B H15E 109.5 . . ? H15D C15B H15E 109.5 . . ? C13B C15B H15F 109.5 . . ? H15D C15B H15F 109.5 . . ? H15E C15B H15F 109.5 . . ? C13B C16B H16D 109.5 . . ? C13B C16B H16E 109.5 . . ? H16D C16B H16E 109.5 . . ? C13B C16B H16F 109.5 . . ? H16D C16B H16F 109.5 . . ? H16E C16B H16F 109.5 . . ? C18B C17B C20B 108.6(5) . . ? C18B C17B C19B 108.1(5) . . ? C20B C17B C19B 108.7(5) . . ? C18B C17B P1B 107.5(4) . . ? C20B C17B P1B 109.0(4) . . ? C19B C17B P1B 114.8(4) . . ? C17B C18B H18D 109.5 . . ? C17B C18B H18E 109.5 . . ? H18D C18B H18E 109.5 . . ? C17B C18B H18F 109.5 . . ? H18D C18B H18F 109.5 . . ? H18E C18B H18F 109.5 . . ? C17B C19B H19D 109.5 . . ? C17B C19B H19E 109.5 . . ? H19D C19B H19E 109.5 . . ? C17B C19B H19F 109.5 . . ? H19D C19B H19F 109.5 . . ? H19E C19B H19F 109.5 . . ? C17B C20B H20D 109.5 . . ? C17B C20B H20E 109.5 . . ? H20D C20B H20E 109.5 . . ? C17B C20B H20F 109.5 . . ? H20D C20B H20F 109.5 . . ? H20E C20B H20F 109.5 . . ? C23B C21B C22B 106.4(4) . . ? C23B C21B C24B 109.0(4) . . ? C22B C21B C24B 108.8(4) . . ? C23B C21B P2B 113.8(3) . . ? C22B C21B P2B 108.1(3) . . ? C24B C21B P2B 110.6(3) . . ? C21B C22B H22D 109.5 . . ? C21B C22B H22E 109.5 . . ? H22D C22B H22E 109.5 . . ? C21B C22B H22F 109.5 . . ? H22D C22B H22F 109.5 . . ? H22E C22B H22F 109.5 . . ? C21B C23B H23D 109.5 . . ? C21B C23B H23E 109.5 . . ? H23D C23B H23E 109.5 . . ? C21B C23B H23F 109.5 . . ? H23D C23B H23F 109.5 . . ? H23E C23B H23F 109.5 . . ? C21B C24B H24D 109.5 . . ? C21B C24B H24E 109.5 . . ? H24D C24B H24E 109.5 . . ? C21B C24B H24F 109.5 . . ? H24D C24B H24F 109.5 . . ? H24E C24B H24F 109.5 . . ? C28B C25B C26B 108.3(4) . . ? C28B C25B C27B 108.8(4) . . ? C26B C25B C27B 108.5(4) . . ? C28B C25B P2B 109.8(3) . . ? C26B C25B P2B 107.0(3) . . ? C27B C25B P2B 114.1(3) . . ? C25B C26B H26D 109.5 . . ? C25B C26B H26E 109.5 . . ? H26D C26B H26E 109.5 . . ? C25B C26B H26F 109.5 . . ? H26D C26B H26F 109.5 . . ? H26E C26B H26F 109.5 . . ? C25B C27B H27D 109.5 . . ? C25B C27B H27E 109.5 . . ? H27D C27B H27E 109.5 . . ? C25B C27B H27F 109.5 . . ? H27D C27B H27F 109.5 . . ? H27E C27B H27F 109.5 . . ? C25B C28B H28D 109.5 . . ? C25B C28B H28E 109.5 . . ? H28D C28B H28E 109.5 . . ? C25B C28B H28F 109.5 . . ? H28D C28B H28F 109.5 . . ? H28E C28B H28F 109.5 . . ? O1B C29B Ru1B 179.8(6) . . ? O2B C30B Ru1B 173.5(6) . . ? C39A B1A C55A 111.0(3) . . ? C39A B1A C31A 105.5(3) . . ? C55A B1A C31A 112.9(3) . . ? C39A B1A C47A 111.8(3) . . ? C55A B1A C47A 103.8(3) . . ? C31A B1A C47A 112.0(3) . . ? C32A C31A C36A 115.4(4) . . ? C32A C31A B1A 122.6(3) . . ? C36A C31A B1A 122.0(3) . . ? C33A C32A C31A 122.7(4) . . ? C33A C32A H32A 118.6 . . ? C31A C32A H32A 118.6 . . ? C32A C33A C34A 120.5(4) . . ? C32A C33A C37A 117.9(4) . . ? C34A C33A C37A 121.5(4) . . ? C35A C34A C33A 117.8(4) . . ? C35A C34A H34A 121.1 . . ? C33A C34A H34A 121.1 . . ? C34A C35A C36A 121.3(4) . . ? C34A C35A C38A 121.3(4) . . ? C36A C35A C38A 117.3(4) . . ? C35A C36A C31A 122.0(4) . . ? C35A C36A H36A 119.0 . . ? C31A C36A H36A 119.0 . . ? F1A C37A F3A 108.0(4) . . ? F1A C37A F2A 106.0(4) . . ? F3A C37A F2A 105.6(4) . . ? F1A C37A C33A 112.7(4) . . ? F3A C37A C33A 113.1(4) . . ? F2A C37A C33A 111.1(3) . . ? F4A C38A F5A 107.7(3) . . ? F4A C38A F6A 105.5(4) . . ? F5A C38A F6A 105.8(3) . . ? F4A C38A C35A 112.7(4) . . ? F5A C38A C35A 112.9(4) . . ? F6A C38A C35A 111.7(3) . . ? C40A C39A C44A 115.1(4) . . ? C40A C39A B1A 122.5(3) . . ? C44A C39A B1A 122.3(3) . . ? C41A C40A C39A 122.5(4) . . ? C41A C40A H40A 118.8 . . ? C39A C40A H40A 118.8 . . ? C40A C41A C42A 121.2(4) . . ? C40A C41A C45A 118.5(4) . . ? C42A C41A C45A 120.2(4) . . ? C41A C42A C43A 117.6(4) . . ? C41A C42A H42A 121.2 . . ? C43A C42A H42A 121.2 . . ? C44A C43A C42A 121.1(4) . . ? C44A C43A C46A 118.0(4) . . ? C42A C43A C46A 120.8(4) . . ? C43A C44A C39A 122.3(4) . . ? C43A C44A H44A 118.8 . . ? C39A C44A H44A 118.8 . . ? F8A C45A F7A 109.1(5) . . ? F8A C45A F9A 104.9(5) . . ? F7A C45A F9A 103.9(4) . . ? F8A C45A C41A 113.3(4) . . ? F7A C45A C41A 112.5(4) . . ? F9A C45A C41A 112.4(4) . . ? F10A C46A F12A 104.7(5) . . ? F10A C46A F11A 109.6(5) . . ? F12A C46A F11A 105.2(4) . . ? F10A C46A C43A 112.1(4) . . ? F12A C46A C43A 112.8(4) . . ? F11A C46A C43A 112.1(4) . . ? C52A C47A C48A 115.9(4) . . ? C52A C47A B1A 123.1(4) . . ? C48A C47A B1A 120.8(3) . . ? C47A C48A C49A 122.0(4) . . ? C47A C48A H48A 119.0 . . ? C49A C48A H48A 119.0 . . ? C50A C49A C48A 120.5(4) . . ? C50A C49A C53A 121.3(4) . . ? C48A C49A C53A 118.1(4) . . ? C51A C50A C49A 117.9(4) . . ? C51A C50A H50A 121.0 . . ? C49A C50A H50A 121.0 . . ? C50A C51A C52A 121.1(4) . . ? C50A C51A C54A 119.5(4) . . ? C52A C51A C54A 119.4(4) . . ? C51A C52A C47A 122.4(4) . . ? C51A C52A H52A 118.8 . . ? C47A C52A H52A 118.8 . . ? F13A C53A F14A 106.8(4) . . ? F13A C53A F15A 106.2(3) . . ? F14A C53A F15A 106.2(4) . . ? F13A C53A C49A 113.1(4) . . ? F14A C53A C49A 112.6(4) . . ? F15A C53A C49A 111.5(4) . . ? F16A C54A F18A 110.1(5) . . ? F16A C54A F17A 104.3(5) . . ? F18A C54A F17A 102.3(4) . . ? F16A C54A C51A 114.0(4) . . ? F18A C54A C51A 112.9(4) . . ? F17A C54A C51A 112.2(4) . . ? C56A C55A C60A 115.9(4) . . ? C56A C55A B1A 124.1(3) . . ? C60A C55A B1A 119.9(3) . . ? C55A C56A C57A 121.9(4) . . ? C55A C56A H56A 119.0 . . ? C57A C56A H56A 119.0 . . ? C58A C57A C56A 121.5(4) . . ? C58A C57A C61A 119.8(4) . . ? C56A C57A C61A 118.7(4) . . ? C57A C58A C59A 117.5(4) . . ? C57A C58A H58A 121.3 . . ? C59A C58A H58A 121.3 . . ? C60A C59A C58A 120.9(4) . . ? C60A C59A C62A 118.8(4) . . ? C58A C59A C62A 120.2(4) . . ? C59A C60A C55A 122.3(4) . . ? C59A C60A H60A 118.8 . . ? C55A C60A H60A 118.8 . . ? F19' C61A F19A 126.8(6) . . ? F19' C61A F20' 114.0(9) . . ? F19A C61A F20' 64.0(7) . . ? F19' C61A F20A 32.7(6) . . ? F19A C61A F20A 106.2(6) . . ? F20' C61A F20A 132.8(6) . . ? F19' C61A F21A 72.1(7) . . ? F19A C61A F21A 106.9(5) . . ? F20' C61A F21A 47.8(6) . . ? F20A C61A F21A 102.3(6) . . ? F19' C61A F21' 103.2(7) . . ? F19A C61A F21' 41.0(5) . . ? F20' C61A F21' 104.0(8) . . ? F20A C61A F21' 72.6(6) . . ? F21A C61A F21' 137.1(5) . . ? F19' C61A C57A 112.4(6) . . ? F19A C61A C57A 116.4(4) . . ? F20' C61A C57A 113.1(5) . . ? F20A C61A C57A 112.1(4) . . ? F21A C61A C57A 111.8(4) . . ? F21' C61A C57A 109.2(5) . . ? F22A C62A F24A 106.1(4) . . ? F22A C62A F23A 106.1(4) . . ? F24A C62A F23A 105.5(4) . . ? F22A C62A C59A 113.3(4) . . ? F24A C62A C59A 112.5(4) . . ? F23A C62A C59A 112.7(4) . . ? C31B B1B C47B 110.7(3) . . ? C31B B1B C39B 111.4(3) . . ? C47B B1B C39B 104.6(3) . . ? C31B B1B C55B 104.0(3) . . ? C47B B1B C55B 113.6(3) . . ? C39B B1B C55B 112.7(3) . . ? C36B C31B C32B 115.7(4) . . ? C36B C31B B1B 121.4(4) . . ? C32B C31B B1B 122.5(3) . . ? C33B C32B C31B 122.2(4) . . ? C33B C32B H32B 118.9 . . ? C31B C32B H32B 118.9 . . ? C34B C33B C32B 121.2(4) . . ? C34B C33B C37B 120.6(4) . . ? C32B C33B C37B 118.2(4) . . ? C33B C34B C35B 117.9(4) . . ? C33B C34B H34B 121.0 . . ? C35B C34B H34B 121.0 . . ? C34B C35B C36B 120.9(4) . . ? C34B C35B C38B 120.8(4) . . ? C36B C35B C38B 118.3(4) . . ? C35B C36B C31B 122.0(4) . . ? C35B C36B H36B 119.0 . . ? C31B C36B H36B 119.0 . . ? F1B C37B F3B 108.2(4) . . ? F1B C37B F2B 103.8(4) . . ? F3B C37B F2B 104.9(4) . . ? F1B C37B C33B 112.7(4) . . ? F3B C37B C33B 113.9(4) . . ? F2B C37B C33B 112.6(4) . . ? F6B C38B F5B 106.9(4) . . ? F6B C38B F4B 106.7(4) . . ? F5B C38B F4B 104.8(4) . . ? F6B C38B C35B 113.5(4) . . ? F5B C38B C35B 112.1(4) . . ? F4B C38B C35B 112.3(4) . . ? C40B C39B C44B 115.7(4) . . ? C40B C39B B1B 122.5(4) . . ? C44B C39B B1B 121.6(4) . . ? C41B C40B C39B 121.9(4) . . ? C41B C40B H40B 119.1 . . ? C39B C40B H40B 119.1 . . ? C42B C41B C40B 121.4(4) . . ? C42B C41B C45B 119.6(4) . . ? C40B C41B C45B 119.0(4) . . ? C41B C42B C43B 117.6(4) . . ? C41B C42B H42B 121.2 . . ? C43B C42B H42B 121.2 . . ? C44B C43B C42B 120.7(4) . . ? C44B C43B C46B 119.0(4) . . ? C42B C43B C46B 120.3(4) . . ? C43B C44B C39B 122.4(4) . . ? C43B C44B H44B 118.8 . . ? C39B C44B H44B 118.8 . . ? F7" C45B F8" 110.0(12) . . ? F7" C45B F7B 105.0(9) . . ? F8" C45B F7B 77.4(9) . . ? F7" C45B F9" 68.1(9) . . ? F8" C45B F9" 113.4(9) . . ? F7B C45B F9" 45.0(5) . . ? F7" C45B F9B 109.6(10) . . ? F8" C45B F9B 22.9(7) . . ? F7B C45B F9B 99.5(6) . . ? F9" C45B F9B 135.6(7) . . ? F7" C45B F8B 20.1(8) . . ? F8" C45B F8B 105.0(8) . . ? F7B C45B F8B 123.7(6) . . ? F9" C45B F8B 88.0(7) . . ? F9B C45B F8B 97.3(5) . . ? F7" C45B C41B 118.3(10) . . ? F8" C45B C41B 124.0(8) . . ? F7B C45B C41B 113.3(5) . . ? F9" C45B C41B 109.6(5) . . ? F9B C45B C41B 109.4(5) . . ? F8B C45B C41B 110.5(5) . . ? F10B C46B F12B 106.7(4) . . ? F10B C46B F11B 106.2(4) . . ? F12B C46B F11B 106.2(4) . . ? F10B C46B C43B 113.2(4) . . ? F12B C46B C43B 112.5(4) . . ? F11B C46B C43B 111.5(4) . . ? C48B C47B C52B 115.8(4) . . ? C48B C47B B1B 120.5(4) . . ? C52B C47B B1B 123.5(4) . . ? C47B C48B C49B 123.3(4) . . ? C47B C48B H48B 118.4 . . ? C49B C48B H48B 118.4 . . ? C48B C49B C50B 119.9(4) . . ? C48B C49B C53B 119.1(4) . . ? C50B C49B C53B 121.0(4) . . ? C51B C50B C49B 118.1(4) . . ? C51B C50B H50B 121.0 . . ? C49B C50B H50B 121.0 . . ? C50B C51B C52B 121.6(4) . . ? C50B C51B C54B 120.4(4) . . ? C52B C51B C54B 118.0(4) . . ? C51B C52B C47B 121.2(4) . . ? C51B C52B H52B 119.4 . . ? C47B C52B H52B 119.4 . . ? F13B C53B F15B 106.4(4) . . ? F13B C53B F14B 107.0(4) . . ? F15B C53B F14B 106.1(4) . . ? F13B C53B C49B 112.6(4) . . ? F15B C53B C49B 113.1(4) . . ? F14B C53B C49B 111.2(4) . . ? F17" C54B F16" 110.9(14) . . ? F17" C54B F16B 63.9(11) . . ? F16" C54B F16B 124.7(11) . . ? F17" C54B F17B 127.8(8) . . ? F16" C54B F17B 26.1(12) . . ? F16B C54B F17B 110.5(6) . . ? F17" C54B F18B 42.8(10) . . ? F16" C54B F18B 78.0(12) . . ? F16B C54B F18B 104.9(5) . . ? F17B C54B F18B 103.0(5) . . ? F17" C54B F18" 104.4(12) . . ? F16" C54B F18" 99.4(13) . . ? F16B C54B F18" 42.5(6) . . ? F17B C54B F18" 76.0(8) . . ? F18B C54B F18" 138.1(7) . . ? F17" C54B C51B 116.3(8) . . ? F16" C54B C51B 115.3(9) . . ? F16B C54B C51B 114.8(4) . . ? F17B C54B C51B 112.4(4) . . ? F18B C54B C51B 110.3(4) . . ? F18" C54B C51B 108.4(6) . . ? C60B C55B C56B 114.7(4) . . ? C60B C55B B1B 121.7(4) . . ? C56B C55B B1B 123.4(4) . . ? C57B C56B C55B 122.9(4) . . ? C57B C56B H56B 118.5 . . ? C55B C56B H56B 118.5 . . ? C56B C57B C58B 121.2(4) . . ? C56B C57B C61B 121.4(4) . . ? C58B C57B C61B 117.3(4) . . ? C59B C58B C57B 117.2(4) . . ? C59B C58B H58B 121.4 . . ? C57B C58B H58B 121.4 . . ? C58B C59B C60B 121.2(4) . . ? C58B C59B C62B 120.7(4) . . ? C60B C59B C62B 118.1(4) . . ? C59B C60B C55B 122.6(4) . . ? C59B C60B H60B 118.7 . . ? C55B C60B H60B 118.7 . . ? F20B C61B F21B 109.5(5) . . ? F20B C61B F19B 105.2(5) . . ? F21B C61B F19B 103.7(4) . . ? F20B C61B C57B 112.9(4) . . ? F21B C61B C57B 112.6(4) . . ? F19B C61B C57B 112.3(4) . . ? F22B C62B F23B 107.5(4) . . ? F22B C62B F24B 106.3(4) . . ? F23B C62B F24B 105.1(4) . . ? F22B C62B C59B 113.7(4) . . ? F23B C62B C59B 112.4(4) . . ? F24B C62B C59B 111.2(4) . . ? C45B F7" F9" 63.4(9) . . ? C45B F9" F7" 48.6(10) . . ? _diffrn_measured_fraction_theta_max 0.994 _diffrn_reflns_theta_full 28.00 _diffrn_measured_fraction_theta_full 0.994 _refine_diff_density_max 4.337 _refine_diff_density_min -2.426 _refine_diff_density_rms 0.122