# Electronic Supplementary Material (ESI) for New Journal of Chemistry # This journal is © The Royal Society of Chemistry and The Centre National de la Recherche Scientifique 2013 ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_d:compound10 #TrackingRef 'JOM_Giannini_2013.txt' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C41 H40 F9 Ru2 S3, Cl, C H2 Cl2' _chemical_formula_sum 'C42 H42 Cl3 F9 Ru2 S3' _chemical_formula_weight 1122.43 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' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 '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/c' _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 13.2365(13) _cell_length_b 19.4764(19) _cell_length_c 17.2337(15) _cell_angle_alpha 90.00 _cell_angle_beta 94.607(11) _cell_angle_gamma 90.00 _cell_volume 4428.5(7) _cell_formula_units_Z 4 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 8000 _cell_measurement_theta_min 2.10 _cell_measurement_theta_max 25.90 _exptl_crystal_description block _exptl_crystal_colour red _exptl_crystal_size_max 0.19 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.15 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.683 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2248 _exptl_absorpt_coefficient_mu 1.073 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; A crystal was mounted at 203K on a Stoe Image Plate Diffraction System (Stoe & Cie, 2000) using MoK\a graphite monochromated radiation. Image plate distance 70mm, \f oscillation scans 0 - 200\%, step \D\f = 1.2\%, 5 minutes per frame. ; _diffrn_ambient_temperature 173(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'STOE IPDS' _diffrn_measurement_method 'phi oscillation' _diffrn_detector_area_resol_mean 0.81\%A _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time 0 _diffrn_standards_decay_% 0 _diffrn_reflns_number 34673 _diffrn_reflns_av_R_equivalents 0.0699 _diffrn_reflns_av_sigmaI/netI 0.0775 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -24 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_theta_min 2.28 _diffrn_reflns_theta_max 26.09 _reflns_number_total 8248 _reflns_number_gt 4556 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'EXPOSE (Stoe IPDS Software, 2000)' _computing_cell_refinement 'CELL (Stoe IPDS Software, 2000)' _computing_data_reduction 'INTEGRATE (Stoe IPDS Software, 2000)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'ORTEP (Farrugia, 1997)' _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0727P)^2^] 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 8248 _refine_ls_number_parameters 537 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0911 _refine_ls_R_factor_gt 0.0472 _refine_ls_wR_factor_ref 0.1255 _refine_ls_wR_factor_gt 0.1129 _refine_ls_goodness_of_fit_ref 0.844 _refine_ls_restrained_S_all 0.844 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group C1 C 0.5727(6) -0.0011(4) 0.6550(5) 0.080(2) Uani 1 1 d . . . C2 C 0.6071(6) 0.0489(4) 0.6044(4) 0.077(2) Uani 1 1 d . . . H2 H 0.5655 0.0862 0.5908 0.093 Uiso 1 1 calc R . . C3 C 0.7006(6) 0.0446(4) 0.5740(4) 0.078(2) Uani 1 1 d . . . H3 H 0.7193 0.0782 0.5396 0.094 Uiso 1 1 calc R . . C4 C 0.7681(6) -0.0096(4) 0.5939(5) 0.084(2) Uani 1 1 d . . . C5 C 0.7338(7) -0.0606(4) 0.6447(5) 0.089(3) Uani 1 1 d . . . H5 H 0.7745 -0.0984 0.6578 0.107 Uiso 1 1 calc R . . C6 C 0.6372(6) -0.0541(4) 0.6757(5) 0.083(2) Uani 1 1 d . . . H6 H 0.6177 -0.0868 0.7109 0.099 Uiso 1 1 calc R . . C7 C 0.4646(6) 0.0073(5) 0.6840(5) 0.093(2) Uani 1 1 d . . . H7 H 0.4563 0.0554 0.6988 0.112 Uiso 1 1 calc R . . C8 C 0.3898(7) -0.0076(7) 0.6170(7) 0.148(5) Uani 1 1 d . . . H8A H 0.4030 -0.0522 0.5964 0.222 Uiso 1 1 calc R . . H8B H 0.3957 0.0264 0.5772 0.222 Uiso 1 1 calc R . . H8C H 0.3225 -0.0065 0.6340 0.222 Uiso 1 1 calc R . . C9 C 0.4511(7) -0.0353(7) 0.7530(7) 0.152(5) Uani 1 1 d . . . H9A H 0.3808 -0.0359 0.7630 0.228 Uiso 1 1 calc R . . H9B H 0.4905 -0.0165 0.7972 0.228 Uiso 1 1 calc R . . H9C H 0.4733 -0.0813 0.7437 0.228 Uiso 1 1 calc R . . C10 C 0.8682(7) -0.0156(6) 0.5603(7) 0.130(4) Uani 1 1 d . . . H10A H 0.8602 -0.0056 0.5056 0.195 Uiso 1 1 calc R . . H10B H 0.8938 -0.0614 0.5679 0.195 Uiso 1 1 calc R . . H10C H 0.9150 0.0164 0.5858 0.195 Uiso 1 1 calc R . . C11 C 0.8542(5) 0.2407(3) 0.8832(4) 0.0644(17) Uani 1 1 d . . . C12 C 0.9412(5) 0.2004(3) 0.8905(4) 0.0677(17) Uani 1 1 d . . . H12 H 0.9961 0.2121 0.8626 0.081 Uiso 1 1 calc R . . C13 C 0.9478(5) 0.1415(4) 0.9398(4) 0.0720(18) Uani 1 1 d . . . H13 H 1.0066 0.1152 0.9429 0.086 Uiso 1 1 calc R . . C14 C 0.8691(6) 0.1227(4) 0.9831(4) 0.0711(18) Uani 1 1 d . . . C15 C 0.7779(5) 0.1614(3) 0.9727(4) 0.0687(17) Uani 1 1 d . . . H15 H 0.7218 0.1475 0.9979 0.082 Uiso 1 1 calc R . . C16 C 0.7706(5) 0.2197(3) 0.9258(4) 0.0664(17) Uani 1 1 d . . . H16 H 0.7111 0.2452 0.9221 0.080 Uiso 1 1 calc R . . C17 C 0.8434(8) 0.3055(4) 0.8327(5) 0.099(3) Uani 1 1 d . . . H17 H 0.7725 0.3080 0.8116 0.119 Uiso 1 1 calc R . . C18 C 0.8614(16) 0.3643(5) 0.8853(7) 0.231(10) Uani 1 1 d . . . H18A H 0.9258 0.3591 0.9145 0.347 Uiso 1 1 calc R . . H18B H 0.8087 0.3665 0.9204 0.347 Uiso 1 1 calc R . . H18C H 0.8614 0.4059 0.8554 0.347 Uiso 1 1 calc R . . C19 C 0.9066(7) 0.3054(4) 0.7656(5) 0.095(2) Uani 1 1 d . . . H19A H 0.8856 0.3420 0.7308 0.142 Uiso 1 1 calc R . . H19B H 0.8987 0.2623 0.7387 0.142 Uiso 1 1 calc R . . H19C H 0.9765 0.3116 0.7838 0.142 Uiso 1 1 calc R . . C20 C 0.8799(7) 0.0628(4) 1.0379(5) 0.098(3) Uani 1 1 d . . . H20A H 0.8899 0.0216 1.0089 0.147 Uiso 1 1 calc R . . H20B H 0.8197 0.0585 1.0650 0.147 Uiso 1 1 calc R . . H20C H 0.9372 0.0701 1.0748 0.147 Uiso 1 1 calc R . . C21 C 0.9689(4) 0.1086(3) 0.6977(4) 0.0557(15) Uani 1 1 d . . . C22 C 0.9289(5) 0.1495(3) 0.6377(4) 0.0673(17) Uani 1 1 d . . . H22 H 0.8598 0.1586 0.6330 0.081 Uiso 1 1 calc R . . C23 C 0.9897(6) 0.1770(3) 0.5847(5) 0.081(2) Uani 1 1 d . . . H23 H 0.9612 0.2044 0.5445 0.097 Uiso 1 1 calc R . . C24 C 1.0908(7) 0.1646(4) 0.5905(6) 0.097(3) Uani 1 1 d . . . H24 H 1.1313 0.1822 0.5535 0.116 Uiso 1 1 calc R . . C25 C 1.1326(6) 0.1265(4) 0.6506(6) 0.095(3) Uani 1 1 d . . . H25 H 1.2022 0.1188 0.6546 0.114 Uiso 1 1 calc R . . C26 C 1.0748(5) 0.0987(3) 0.7058(5) 0.0685(18) Uani 1 1 d . . . C27 C 1.1251(5) 0.0563(5) 0.7687(6) 0.089(2) Uani 1 1 d . . . C28 C 0.5875(5) 0.1874(3) 0.7470(4) 0.0630(16) Uani 1 1 d . . . C29 C 0.5298(5) 0.1635(4) 0.8031(5) 0.075(2) Uani 1 1 d . . . H29 H 0.5577 0.1323 0.8396 0.090 Uiso 1 1 calc R . . C30 C 0.4301(6) 0.1847(4) 0.8067(6) 0.096(3) Uani 1 1 d . . . H30 H 0.3907 0.1663 0.8440 0.115 Uiso 1 1 calc R . . C31 C 0.3912(6) 0.2318(5) 0.7562(6) 0.100(3) Uani 1 1 d . . . H31 H 0.3248 0.2465 0.7594 0.120 Uiso 1 1 calc R . . C32 C 0.4462(6) 0.2584(4) 0.7007(6) 0.095(3) Uani 1 1 d . . . H32 H 0.4177 0.2913 0.6665 0.114 Uiso 1 1 calc R . . C33 C 0.5461(5) 0.2364(3) 0.6945(5) 0.0727(19) Uani 1 1 d . . . C34 C 0.6040(6) 0.2678(4) 0.6318(6) 0.088(2) Uani 1 1 d . . . C35 C 0.7551(4) -0.0453(3) 0.8805(4) 0.0572(15) Uani 1 1 d . . . C36 C 0.8282(5) -0.0830(3) 0.8461(4) 0.0700(18) Uani 1 1 d . . . H36 H 0.8522 -0.0681 0.7997 0.084 Uiso 1 1 calc R . . C37 C 0.8651(6) -0.1427(3) 0.8806(5) 0.087(2) Uani 1 1 d . . . H37 H 0.9147 -0.1672 0.8571 0.104 Uiso 1 1 calc R . . C38 C 0.8320(6) -0.1665(4) 0.9468(5) 0.083(2) Uani 1 1 d . . . H38 H 0.8585 -0.2070 0.9687 0.099 Uiso 1 1 calc R . . C39 C 0.7597(5) -0.1314(3) 0.9821(5) 0.0750(19) Uani 1 1 d . . . H39 H 0.7374 -0.1472 1.0286 0.090 Uiso 1 1 calc R . . C40 C 0.7191(5) -0.0712(3) 0.9480(4) 0.0665(17) Uani 1 1 d . . . C41 C 0.6341(6) -0.0388(4) 0.9871(5) 0.084(2) Uani 1 1 d . . . C42 C 0.4032(9) 0.2095(7) 0.4660(8) 0.150(4) Uani 1 1 d . . . H42A H 0.4189 0.2548 0.4871 0.180 Uiso 1 1 calc R . . H42B H 0.3486 0.2142 0.4254 0.180 Uiso 1 1 calc R . . Cl1 Cl 1.17360(15) 0.22615(12) 0.37377(18) 0.1132(9) Uani 1 1 d . . . Cl2 Cl 0.5099(2) 0.1760(2) 0.4262(3) 0.1663(14) Uani 1 1 d . . . Cl3 Cl 0.3648(3) 0.1585(3) 0.5373(3) 0.213(2) Uani 1 1 d . . . F1 F 1.1045(3) 0.0738(3) 0.8392(3) 0.1033(14) Uani 1 1 d . . . F2 F 1.2262(4) 0.0596(4) 0.7700(5) 0.167(3) Uani 1 1 d . . . F3 F 1.1023(5) -0.0096(3) 0.7633(3) 0.1235(19) Uani 1 1 d . . . F4 F 0.5482(4) 0.3092(3) 0.5863(3) 0.126(2) Uani 1 1 d . . . F5 F 0.6834(4) 0.3048(3) 0.6602(3) 0.1125(17) Uani 1 1 d . . . F6 F 0.6400(4) 0.2214(3) 0.5858(3) 0.1065(15) Uani 1 1 d . . . F7 F 0.5482(4) -0.0443(3) 0.9394(4) 0.127(2) Uani 1 1 d . . . F8 F 0.6113(5) -0.0687(3) 1.0501(4) 0.158(3) Uani 1 1 d . . . F9 F 0.6418(4) 0.0277(2) 0.9998(3) 0.1032(15) Uani 1 1 d . . . Ru1 Ru 0.72302(4) 0.03980(2) 0.70192(3) 0.05397(15) Uani 1 1 d . . . Ru2 Ru 0.81425(3) 0.13199(2) 0.85612(3) 0.04921(14) Uani 1 1 d . . . S1 S 0.89046(10) 0.06304(7) 0.76048(9) 0.0502(3) Uani 1 1 d . . . S2 S 0.71555(11) 0.15873(7) 0.73805(9) 0.0529(4) Uani 1 1 d . . . S3 S 0.70431(11) 0.03279(7) 0.83802(9) 0.0536(4) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C1 0.074(4) 0.085(5) 0.076(6) -0.016(4) -0.013(4) -0.010(4) C2 0.074(4) 0.093(5) 0.062(5) -0.010(4) -0.005(4) -0.002(4) C3 0.101(6) 0.077(5) 0.054(5) -0.007(3) -0.006(4) -0.010(4) C4 0.097(5) 0.085(5) 0.071(6) -0.034(4) 0.003(4) -0.011(4) C5 0.117(6) 0.058(4) 0.088(6) -0.033(4) -0.020(5) 0.018(4) C6 0.087(5) 0.073(5) 0.088(6) -0.022(4) 0.006(4) -0.029(4) C7 0.073(5) 0.114(6) 0.091(7) -0.012(5) -0.005(4) -0.009(4) C8 0.072(6) 0.210(13) 0.157(11) -0.021(9) -0.025(6) -0.005(7) C9 0.086(6) 0.241(15) 0.130(11) 0.010(10) 0.015(6) -0.021(8) C10 0.121(8) 0.154(9) 0.122(9) -0.071(7) 0.042(6) 0.005(7) C11 0.094(5) 0.049(3) 0.051(4) -0.010(3) 0.011(3) -0.008(3) C12 0.067(4) 0.076(4) 0.061(5) -0.012(3) 0.011(3) -0.023(3) C13 0.069(4) 0.084(5) 0.062(5) -0.009(4) -0.003(3) -0.003(3) C14 0.085(5) 0.075(4) 0.053(5) -0.007(3) 0.006(4) -0.005(4) C15 0.080(4) 0.071(4) 0.058(5) -0.006(3) 0.020(3) -0.005(3) C16 0.077(4) 0.060(4) 0.063(5) -0.009(3) 0.015(3) 0.008(3) C17 0.156(8) 0.071(5) 0.070(6) -0.005(4) 0.015(5) -0.035(5) C18 0.54(3) 0.070(6) 0.092(9) -0.014(6) 0.054(13) -0.084(11) C19 0.118(6) 0.089(5) 0.078(6) 0.008(4) 0.016(5) -0.033(5) C20 0.122(7) 0.095(6) 0.074(6) 0.021(4) -0.007(5) 0.000(5) C21 0.062(3) 0.047(3) 0.060(4) -0.001(3) 0.021(3) -0.002(3) C22 0.073(4) 0.066(4) 0.064(5) 0.003(3) 0.014(3) -0.003(3) C23 0.114(6) 0.063(4) 0.070(5) 0.014(3) 0.030(4) -0.005(4) C24 0.108(7) 0.066(5) 0.125(8) 0.006(5) 0.065(6) -0.010(4) C25 0.079(5) 0.083(5) 0.131(8) 0.010(5) 0.055(5) 0.001(4) C26 0.064(4) 0.062(4) 0.083(5) 0.000(3) 0.031(4) 0.004(3) C27 0.062(4) 0.100(6) 0.108(8) 0.006(5) 0.029(4) 0.020(4) C28 0.061(4) 0.047(3) 0.081(5) 0.006(3) 0.011(3) 0.002(3) C29 0.068(4) 0.073(4) 0.085(6) 0.018(4) 0.022(4) 0.017(3) C30 0.074(5) 0.090(5) 0.129(8) 0.019(5) 0.037(5) 0.016(4) C31 0.070(5) 0.108(6) 0.125(8) -0.003(6) 0.020(5) 0.022(5) C32 0.076(5) 0.092(5) 0.117(8) 0.017(5) 0.010(5) 0.027(4) C33 0.068(4) 0.064(4) 0.086(6) 0.010(4) 0.006(4) 0.011(3) C34 0.090(5) 0.079(5) 0.094(7) 0.023(5) 0.005(5) 0.019(5) C35 0.060(3) 0.048(3) 0.065(4) 0.008(3) 0.014(3) -0.002(3) C36 0.084(4) 0.051(3) 0.079(5) 0.013(3) 0.027(4) 0.010(3) C37 0.100(5) 0.051(4) 0.113(7) 0.008(4) 0.032(5) 0.025(4) C38 0.093(5) 0.057(4) 0.098(7) 0.014(4) 0.012(5) 0.009(4) C39 0.084(5) 0.061(4) 0.083(5) 0.020(4) 0.021(4) -0.002(3) C40 0.063(4) 0.057(3) 0.082(5) 0.011(3) 0.022(3) -0.002(3) C41 0.078(5) 0.080(5) 0.097(7) 0.028(4) 0.028(4) -0.004(4) C42 0.117(8) 0.191(12) 0.141(11) 0.026(9) 0.001(8) 0.017(8) Cl1 0.0764(12) 0.0929(14) 0.172(3) -0.0373(15) 0.0189(14) 0.0166(10) Cl2 0.118(2) 0.175(3) 0.202(4) -0.017(3) -0.013(2) -0.003(2) Cl3 0.147(3) 0.312(6) 0.176(4) 0.041(4) 0.002(3) -0.013(3) F1 0.082(3) 0.130(4) 0.097(4) 0.000(3) -0.001(3) 0.024(3) F2 0.062(3) 0.238(8) 0.205(7) 0.069(6) 0.035(3) 0.040(4) F3 0.163(5) 0.080(3) 0.128(5) 0.008(3) 0.011(4) 0.047(3) F4 0.119(4) 0.130(4) 0.129(5) 0.070(4) 0.008(3) 0.036(3) F5 0.102(3) 0.097(3) 0.139(5) 0.033(3) 0.013(3) -0.017(3) F6 0.127(4) 0.112(4) 0.083(4) 0.027(3) 0.023(3) 0.017(3) F7 0.072(3) 0.147(5) 0.168(6) -0.016(4) 0.039(3) -0.008(3) F8 0.192(6) 0.145(5) 0.154(6) 0.079(4) 0.119(5) 0.058(4) F9 0.110(3) 0.087(3) 0.122(4) 0.000(3) 0.063(3) 0.007(2) Ru1 0.0573(3) 0.0481(3) 0.0562(3) -0.0014(2) 0.0024(2) -0.0023(2) Ru2 0.0527(2) 0.0481(2) 0.0479(3) 0.0000(2) 0.0109(2) -0.0007(2) S1 0.0522(7) 0.0489(7) 0.0505(10) 0.0019(6) 0.0109(6) 0.0006(6) S2 0.0562(8) 0.0472(7) 0.0560(10) 0.0043(6) 0.0080(7) 0.0030(6) S3 0.0523(7) 0.0473(7) 0.0625(10) 0.0069(7) 0.0129(7) 0.0001(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 C1 C6 1.369(11) . ? C1 C2 1.407(11) . ? C1 C7 1.563(11) . ? C1 Ru1 2.233(7) . ? C2 C3 1.385(11) . ? C2 Ru1 2.190(7) . ? C2 H2 0.9300 . ? C3 C4 1.407(11) . ? C3 Ru1 2.203(7) . ? C3 H3 0.9300 . ? C4 C5 1.421(12) . ? C4 C10 1.492(12) . ? C4 Ru1 2.220(8) . ? C5 C6 1.431(11) . ? C5 Ru1 2.200(6) . ? C5 H5 0.9300 . ? C6 Ru1 2.181(6) . ? C6 H6 0.9300 . ? C7 C9 1.471(14) . ? C7 C8 1.489(12) . ? C7 H7 0.9800 . ? C8 H8A 0.9600 . ? C8 H8B 0.9600 . ? C8 H8C 0.9600 . ? C9 H9A 0.9600 . ? C9 H9B 0.9600 . ? C9 H9C 0.9600 . ? C10 H10A 0.9600 . ? C10 H10B 0.9600 . ? C10 H10C 0.9600 . ? C11 C12 1.391(9) . ? C11 C16 1.436(9) . ? C11 C17 1.534(10) . ? C11 Ru2 2.223(6) . ? C12 C13 1.427(10) . ? C12 Ru2 2.189(6) . ? C12 H12 0.9300 . ? C13 C14 1.379(10) . ? C13 Ru2 2.198(7) . ? C13 H13 0.9300 . ? C14 C15 1.422(10) . ? C14 C20 1.501(10) . ? C14 Ru2 2.257(7) . ? C15 C16 1.392(9) . ? C15 Ru2 2.181(7) . ? C15 H15 0.9300 . ? C16 Ru2 2.192(6) . ? C16 H16 0.9300 . ? C17 C18 1.468(12) . ? C17 C19 1.481(12) . ? C17 H17 0.9800 . ? C18 H18A 0.9600 . ? C18 H18B 0.9600 . ? C18 H18C 0.9600 . ? C19 H19A 0.9600 . ? C19 H19B 0.9600 . ? C19 H19C 0.9600 . ? C20 H20A 0.9600 . ? C20 H20B 0.9600 . ? C20 H20C 0.9600 . ? C21 C22 1.376(9) . ? C21 C26 1.411(8) . ? C21 S1 1.794(6) . ? C22 C23 1.372(9) . ? C22 H22 0.9300 . ? C23 C24 1.357(11) . ? C23 H23 0.9300 . ? C24 C25 1.356(12) . ? C24 H24 0.9300 . ? C25 C26 1.380(10) . ? C25 H25 0.9300 . ? C26 C27 1.478(11) . ? C27 F1 1.311(10) . ? C27 F3 1.319(10) . ? C27 F2 1.337(8) . ? C28 C29 1.360(9) . ? C28 C33 1.397(9) . ? C28 S2 1.803(6) . ? C29 C30 1.389(9) . ? C29 H29 0.9300 . ? C30 C31 1.340(12) . ? C30 H30 0.9300 . ? C31 C32 1.351(12) . ? C31 H31 0.9300 . ? C32 C33 1.403(10) . ? C32 H32 0.9300 . ? C33 C34 1.504(11) . ? C34 F4 1.311(8) . ? C34 F6 1.317(10) . ? C34 F5 1.333(9) . ? C35 C36 1.385(9) . ? C35 C40 1.387(9) . ? C35 S3 1.795(6) . ? C36 C37 1.377(9) . ? C36 H36 0.9300 . ? C37 C38 1.338(11) . ? C37 H37 0.9300 . ? C38 C39 1.359(10) . ? C38 H38 0.9300 . ? C39 C40 1.399(9) . ? C39 H39 0.9300 . ? C40 C41 1.497(10) . ? C41 F8 1.288(9) . ? C41 F9 1.317(9) . ? C41 F7 1.351(10) . ? C42 Cl3 1.688(13) . ? C42 Cl2 1.745(12) . ? C42 H42A 0.9700 . ? C42 H42B 0.9700 . ? Ru1 S3 2.3821(17) . ? Ru1 S2 2.4028(15) . ? Ru1 S1 2.4033(15) . ? Ru2 S2 2.3857(16) . ? Ru2 S1 2.4093(15) . ? Ru2 S3 2.4239(15) . ? 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 C6 C1 C2 117.2(7) . . ? C6 C1 C7 124.3(8) . . ? C2 C1 C7 118.5(8) . . ? C6 C1 Ru1 69.9(4) . . ? C2 C1 Ru1 69.8(4) . . ? C7 C1 Ru1 131.2(5) . . ? C3 C2 C1 122.4(8) . . ? C3 C2 Ru1 72.1(4) . . ? C1 C2 Ru1 73.1(4) . . ? C3 C2 H2 118.8 . . ? C1 C2 H2 118.8 . . ? Ru1 C2 H2 128.3 . . ? C2 C3 C4 121.5(8) . . ? C2 C3 Ru1 71.1(5) . . ? C4 C3 Ru1 72.1(4) . . ? C2 C3 H3 119.2 . . ? C4 C3 H3 119.2 . . ? Ru1 C3 H3 130.2 . . ? C3 C4 C5 116.5(7) . . ? C3 C4 C10 122.0(9) . . ? C5 C4 C10 121.5(9) . . ? C3 C4 Ru1 70.8(4) . . ? C5 C4 Ru1 70.5(4) . . ? C10 C4 Ru1 131.8(6) . . ? C4 C5 C6 120.6(7) . . ? C4 C5 Ru1 72.0(4) . . ? C6 C5 Ru1 70.2(4) . . ? C4 C5 H5 119.7 . . ? C6 C5 H5 119.7 . . ? Ru1 C5 H5 130.7 . . ? C1 C6 C5 121.7(8) . . ? C1 C6 Ru1 74.0(4) . . ? C5 C6 Ru1 71.6(4) . . ? C1 C6 H6 119.1 . . ? C5 C6 H6 119.1 . . ? Ru1 C6 H6 127.3 . . ? C9 C7 C8 113.7(9) . . ? C9 C7 C1 111.9(8) . . ? C8 C7 C1 107.4(8) . . ? C9 C7 H7 107.9 . . ? C8 C7 H7 107.9 . . ? C1 C7 H7 107.9 . . ? C7 C8 H8A 109.5 . . ? C7 C8 H8B 109.5 . . ? H8A C8 H8B 109.5 . . ? C7 C8 H8C 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? C7 C9 H9A 109.5 . . ? C7 C9 H9B 109.5 . . ? H9A C9 H9B 109.5 . . ? C7 C9 H9C 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? C4 C10 H10A 109.5 . . ? C4 C10 H10B 109.5 . . ? H10A C10 H10B 109.5 . . ? C4 C10 H10C 109.5 . . ? H10A C10 H10C 109.5 . . ? H10B C10 H10C 109.5 . . ? C12 C11 C16 117.4(6) . . ? C12 C11 C17 123.7(7) . . ? C16 C11 C17 119.0(7) . . ? C12 C11 Ru2 70.3(3) . . ? C16 C11 Ru2 69.8(3) . . ? C17 C11 Ru2 130.9(5) . . ? C11 C12 C13 121.2(6) . . ? C11 C12 Ru2 73.0(4) . . ? C13 C12 Ru2 71.4(4) . . ? C11 C12 H12 119.4 . . ? C13 C12 H12 119.4 . . ? Ru2 C12 H12 128.6 . . ? C14 C13 C12 121.6(7) . . ? C14 C13 Ru2 74.3(4) . . ? C12 C13 Ru2 70.7(4) . . ? C14 C13 H13 119.2 . . ? C12 C13 H13 119.2 . . ? Ru2 C13 H13 128.0 . . ? C13 C14 C15 117.5(7) . . ? C13 C14 C20 120.5(7) . . ? C15 C14 C20 121.9(7) . . ? C13 C14 Ru2 69.7(4) . . ? C15 C14 Ru2 68.4(4) . . ? C20 C14 Ru2 132.8(5) . . ? C16 C15 C14 121.5(7) . . ? C16 C15 Ru2 71.9(4) . . ? C14 C15 Ru2 74.2(4) . . ? C16 C15 H15 119.2 . . ? C14 C15 H15 119.2 . . ? Ru2 C15 H15 126.6 . . ? C15 C16 C11 120.6(6) . . ? C15 C16 Ru2 71.0(4) . . ? C11 C16 Ru2 72.2(3) . . ? C15 C16 H16 119.7 . . ? C11 C16 H16 119.7 . . ? Ru2 C16 H16 129.6 . . ? C18 C17 C19 114.2(9) . . ? C18 C17 C11 106.8(8) . . ? C19 C17 C11 114.1(8) . . ? C18 C17 H17 107.1 . . ? C19 C17 H17 107.1 . . ? C11 C17 H17 107.1 . . ? 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 . . ? C14 C20 H20A 109.5 . . ? C14 C20 H20B 109.5 . . ? H20A C20 H20B 109.5 . . ? C14 C20 H20C 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? C22 C21 C26 118.2(6) . . ? C22 C21 S1 122.2(5) . . ? C26 C21 S1 119.4(5) . . ? C23 C22 C21 121.0(7) . . ? C23 C22 H22 119.5 . . ? C21 C22 H22 119.5 . . ? C24 C23 C22 120.6(8) . . ? C24 C23 H23 119.7 . . ? C22 C23 H23 119.7 . . ? C25 C24 C23 119.6(7) . . ? C25 C24 H24 120.2 . . ? C23 C24 H24 120.2 . . ? C24 C25 C26 121.8(7) . . ? C24 C25 H25 119.1 . . ? C26 C25 H25 119.1 . . ? C25 C26 C21 118.6(7) . . ? C25 C26 C27 118.9(7) . . ? C21 C26 C27 122.4(6) . . ? F1 C27 F3 104.7(7) . . ? F1 C27 F2 104.7(8) . . ? F3 C27 F2 105.8(7) . . ? F1 C27 C26 114.8(6) . . ? F3 C27 C26 113.8(8) . . ? F2 C27 C26 112.1(7) . . ? C29 C28 C33 118.7(6) . . ? C29 C28 S2 122.7(5) . . ? C33 C28 S2 118.6(5) . . ? C28 C29 C30 121.4(7) . . ? C28 C29 H29 119.3 . . ? C30 C29 H29 119.3 . . ? C31 C30 C29 119.4(8) . . ? C31 C30 H30 120.3 . . ? C29 C30 H30 120.3 . . ? C30 C31 C32 121.5(8) . . ? C30 C31 H31 119.2 . . ? C32 C31 H31 119.2 . . ? C31 C32 C33 120.1(8) . . ? C31 C32 H32 120.0 . . ? C33 C32 H32 120.0 . . ? C28 C33 C32 118.9(7) . . ? C28 C33 C34 123.2(6) . . ? C32 C33 C34 117.9(7) . . ? F4 C34 F6 106.0(8) . . ? F4 C34 F5 106.1(7) . . ? F6 C34 F5 106.2(7) . . ? F4 C34 C33 112.6(7) . . ? F6 C34 C33 112.5(7) . . ? F5 C34 C33 112.8(7) . . ? C36 C35 C40 117.7(6) . . ? C36 C35 S3 121.8(5) . . ? C40 C35 S3 120.5(5) . . ? C37 C36 C35 119.9(7) . . ? C37 C36 H36 120.1 . . ? C35 C36 H36 120.1 . . ? C38 C37 C36 122.1(7) . . ? C38 C37 H37 118.9 . . ? C36 C37 H37 118.9 . . ? C37 C38 C39 119.8(7) . . ? C37 C38 H38 120.1 . . ? C39 C38 H38 120.1 . . ? C38 C39 C40 119.6(7) . . ? C38 C39 H39 120.2 . . ? C40 C39 H39 120.2 . . ? C35 C40 C39 120.7(6) . . ? C35 C40 C41 123.1(6) . . ? C39 C40 C41 116.2(6) . . ? F8 C41 F9 108.9(8) . . ? F8 C41 F7 103.6(7) . . ? F9 C41 F7 103.2(6) . . ? F8 C41 C40 115.2(6) . . ? F9 C41 C40 116.0(6) . . ? F7 C41 C40 108.6(7) . . ? Cl3 C42 Cl2 111.5(7) . . ? Cl3 C42 H42A 109.3 . . ? Cl2 C42 H42A 109.3 . . ? Cl3 C42 H42B 109.3 . . ? Cl2 C42 H42B 109.3 . . ? H42A C42 H42B 108.0 . . ? C6 Ru1 C2 65.7(3) . . ? C6 Ru1 C5 38.1(3) . . ? C2 Ru1 C5 78.1(3) . . ? C6 Ru1 C3 78.6(3) . . ? C2 Ru1 C3 36.7(3) . . ? C5 Ru1 C3 66.2(3) . . ? C6 Ru1 C4 68.5(3) . . ? C2 Ru1 C4 67.1(3) . . ? C5 Ru1 C4 37.5(3) . . ? C3 Ru1 C4 37.1(3) . . ? C6 Ru1 C1 36.1(3) . . ? C2 Ru1 C1 37.1(3) . . ? C5 Ru1 C1 67.0(3) . . ? C3 Ru1 C1 66.9(3) . . ? C4 Ru1 C1 80.4(3) . . ? C6 Ru1 S3 93.6(2) . . ? C2 Ru1 S3 129.7(2) . . ? C5 Ru1 S3 114.0(3) . . ? C3 Ru1 S3 166.3(2) . . ? C4 Ru1 S3 149.0(3) . . ? C1 Ru1 S3 100.1(2) . . ? C6 Ru1 S2 146.2(2) . . ? C2 Ru1 S2 94.6(2) . . ? C5 Ru1 S2 168.1(3) . . ? C3 Ru1 S2 102.3(2) . . ? C4 Ru1 S2 130.9(2) . . ? C1 Ru1 S2 112.6(2) . . ? S3 Ru1 S2 77.90(5) . . ? C6 Ru1 S1 133.8(2) . . ? C2 Ru1 S1 150.8(2) . . ? C5 Ru1 S1 105.4(2) . . ? C3 Ru1 S1 117.2(2) . . ? C4 Ru1 S1 97.6(2) . . ? C1 Ru1 S1 169.7(2) . . ? S3 Ru1 S1 76.27(5) . . ? S2 Ru1 S1 76.43(5) . . ? C15 Ru2 C12 79.2(3) . . ? C15 Ru2 C16 37.1(2) . . ? C12 Ru2 C16 66.9(3) . . ? C15 Ru2 C13 66.3(3) . . ? C12 Ru2 C13 38.0(3) . . ? C16 Ru2 C13 78.9(3) . . ? C15 Ru2 C11 67.8(2) . . ? C12 Ru2 C11 36.7(2) . . ? C16 Ru2 C11 37.9(2) . . ? C13 Ru2 C11 67.4(3) . . ? C15 Ru2 C14 37.3(3) . . ? C12 Ru2 C14 66.8(3) . . ? C16 Ru2 C14 67.0(3) . . ? C13 Ru2 C14 36.0(3) . . ? C11 Ru2 C14 79.6(2) . . ? C15 Ru2 S2 125.62(19) . . ? C12 Ru2 S2 117.0(2) . . ? C16 Ru2 S2 98.46(19) . . ? C13 Ru2 S2 153.9(2) . . ? C11 Ru2 S2 94.36(18) . . ? C14 Ru2 S2 162.92(19) . . ? C15 Ru2 S1 155.86(19) . . ? C12 Ru2 S1 99.77(19) . . ? C16 Ru2 S1 162.26(18) . . ? C13 Ru2 S1 97.9(2) . . ? C11 Ru2 S1 124.68(18) . . ? C14 Ru2 S1 119.95(19) . . ? S2 Ru2 S1 76.64(5) . . ? C15 Ru2 S3 98.82(18) . . ? C12 Ru2 S3 163.8(2) . . ? C16 Ru2 S3 120.65(18) . . ? C13 Ru2 S3 126.5(2) . . ? C11 Ru2 S3 156.43(19) . . ? C14 Ru2 S3 101.77(18) . . ? S2 Ru2 S3 77.42(5) . . ? S1 Ru2 S3 75.38(5) . . ? C21 S1 Ru1 113.5(2) . . ? C21 S1 Ru2 115.54(19) . . ? Ru1 S1 Ru2 88.26(5) . . ? C28 S2 Ru2 116.7(2) . . ? C28 S2 Ru1 112.3(2) . . ? Ru2 S2 Ru1 88.82(5) . . ? C35 S3 Ru1 112.6(2) . . ? C35 S3 Ru2 114.9(2) . . ? Ru1 S3 Ru2 88.41(5) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C6 C1 C2 C3 2.1(11) . . . . ? C7 C1 C2 C3 -178.1(7) . . . . ? Ru1 C1 C2 C3 55.1(6) . . . . ? C6 C1 C2 Ru1 -53.0(6) . . . . ? C7 C1 C2 Ru1 126.8(7) . . . . ? C1 C2 C3 C4 -1.7(11) . . . . ? Ru1 C2 C3 C4 53.8(6) . . . . ? C1 C2 C3 Ru1 -55.5(6) . . . . ? C2 C3 C4 C5 1.9(10) . . . . ? Ru1 C3 C4 C5 55.3(6) . . . . ? C2 C3 C4 C10 178.8(7) . . . . ? Ru1 C3 C4 C10 -127.9(7) . . . . ? C2 C3 C4 Ru1 -53.4(6) . . . . ? C3 C4 C5 C6 -2.7(10) . . . . ? C10 C4 C5 C6 -179.5(7) . . . . ? Ru1 C4 C5 C6 52.8(6) . . . . ? C3 C4 C5 Ru1 -55.5(6) . . . . ? C10 C4 C5 Ru1 127.7(7) . . . . ? C2 C1 C6 C5 -2.8(10) . . . . ? C7 C1 C6 C5 177.4(7) . . . . ? Ru1 C1 C6 C5 -55.8(6) . . . . ? C2 C1 C6 Ru1 53.0(6) . . . . ? C7 C1 C6 Ru1 -126.8(7) . . . . ? C4 C5 C6 C1 3.3(11) . . . . ? Ru1 C5 C6 C1 56.9(6) . . . . ? C4 C5 C6 Ru1 -53.6(6) . . . . ? C6 C1 C7 C9 17.1(12) . . . . ? C2 C1 C7 C9 -162.7(8) . . . . ? Ru1 C1 C7 C9 -75.4(11) . . . . ? C6 C1 C7 C8 -108.4(10) . . . . ? C2 C1 C7 C8 71.8(10) . . . . ? Ru1 C1 C7 C8 159.1(8) . . . . ? C16 C11 C12 C13 -1.5(9) . . . . ? C17 C11 C12 C13 178.5(6) . . . . ? Ru2 C11 C12 C13 -54.9(6) . . . . ? C16 C11 C12 Ru2 53.3(5) . . . . ? C17 C11 C12 Ru2 -126.7(6) . . . . ? C11 C12 C13 C14 -0.9(10) . . . . ? Ru2 C12 C13 C14 -56.5(6) . . . . ? C11 C12 C13 Ru2 55.6(6) . . . . ? C12 C13 C14 C15 4.3(10) . . . . ? Ru2 C13 C14 C15 -50.5(6) . . . . ? C12 C13 C14 C20 -176.7(7) . . . . ? Ru2 C13 C14 C20 128.5(7) . . . . ? C12 C13 C14 Ru2 54.8(6) . . . . ? C13 C14 C15 C16 -5.3(10) . . . . ? C20 C14 C15 C16 175.6(7) . . . . ? Ru2 C14 C15 C16 -56.5(6) . . . . ? C13 C14 C15 Ru2 51.1(6) . . . . ? C20 C14 C15 Ru2 -127.9(7) . . . . ? C14 C15 C16 C11 3.0(10) . . . . ? Ru2 C15 C16 C11 -54.6(6) . . . . ? C14 C15 C16 Ru2 57.6(6) . . . . ? C12 C11 C16 C15 0.5(10) . . . . ? C17 C11 C16 C15 -179.5(6) . . . . ? Ru2 C11 C16 C15 54.0(6) . . . . ? C12 C11 C16 Ru2 -53.5(5) . . . . ? C17 C11 C16 Ru2 126.5(6) . . . . ? C12 C11 C17 C18 -99.6(12) . . . . ? C16 C11 C17 C18 80.4(12) . . . . ? Ru2 C11 C17 C18 168.1(10) . . . . ? C12 C11 C17 C19 27.6(10) . . . . ? C16 C11 C17 C19 -152.4(7) . . . . ? Ru2 C11 C17 C19 -64.7(10) . . . . ? C26 C21 C22 C23 3.3(10) . . . . ? S1 C21 C22 C23 -171.9(5) . . . . ? C21 C22 C23 C24 -0.2(11) . . . . ? C22 C23 C24 C25 -2.1(13) . . . . ? C23 C24 C25 C26 1.1(14) . . . . ? C24 C25 C26 C21 2.1(12) . . . . ? C24 C25 C26 C27 178.6(8) . . . . ? C22 C21 C26 C25 -4.2(10) . . . . ? S1 C21 C26 C25 171.2(6) . . . . ? C22 C21 C26 C27 179.4(7) . . . . ? S1 C21 C26 C27 -5.3(10) . . . . ? C25 C26 C27 F1 129.3(8) . . . . ? C21 C26 C27 F1 -54.3(10) . . . . ? C25 C26 C27 F3 -110.1(8) . . . . ? C21 C26 C27 F3 66.4(10) . . . . ? C25 C26 C27 F2 9.9(12) . . . . ? C21 C26 C27 F2 -173.6(7) . . . . ? C33 C28 C29 C30 2.7(12) . . . . ? S2 C28 C29 C30 -177.6(6) . . . . ? C28 C29 C30 C31 -2.9(14) . . . . ? C29 C30 C31 C32 1.2(15) . . . . ? C30 C31 C32 C33 0.5(15) . . . . ? C29 C28 C33 C32 -1.0(11) . . . . ? S2 C28 C33 C32 179.4(6) . . . . ? C29 C28 C33 C34 178.2(8) . . . . ? S2 C28 C33 C34 -1.5(10) . . . . ? C31 C32 C33 C28 -0.7(13) . . . . ? C31 C32 C33 C34 -179.8(9) . . . . ? C28 C33 C34 F4 175.8(7) . . . . ? C32 C33 C34 F4 -5.0(12) . . . . ? C28 C33 C34 F6 56.1(11) . . . . ? C32 C33 C34 F6 -124.7(8) . . . . ? C28 C33 C34 F5 -64.1(10) . . . . ? C32 C33 C34 F5 115.1(8) . . . . ? C40 C35 C36 C37 -2.4(10) . . . . ? S3 C35 C36 C37 -180.0(6) . . . . ? C35 C36 C37 C38 0.7(12) . . . . ? C36 C37 C38 C39 0.0(13) . . . . ? C37 C38 C39 C40 1.2(12) . . . . ? C36 C35 C40 C39 3.5(10) . . . . ? S3 C35 C40 C39 -178.8(5) . . . . ? C36 C35 C40 C41 -174.6(7) . . . . ? S3 C35 C40 C41 3.1(10) . . . . ? C38 C39 C40 C35 -3.0(11) . . . . ? C38 C39 C40 C41 175.2(7) . . . . ? C35 C40 C41 F8 -178.7(8) . . . . ? C39 C40 C41 F8 3.1(11) . . . . ? C35 C40 C41 F9 -49.9(11) . . . . ? C39 C40 C41 F9 131.9(7) . . . . ? C35 C40 C41 F7 65.7(9) . . . . ? C39 C40 C41 F7 -112.5(7) . . . . ? C1 C6 Ru1 C2 -30.0(5) . . . . ? C5 C6 Ru1 C2 102.1(6) . . . . ? C1 C6 Ru1 C5 -132.2(8) . . . . ? C1 C6 Ru1 C3 -66.3(5) . . . . ? C5 C6 Ru1 C3 65.8(5) . . . . ? C1 C6 Ru1 C4 -103.7(6) . . . . ? C5 C6 Ru1 C4 28.5(5) . . . . ? C5 C6 Ru1 C1 132.2(8) . . . . ? C1 C6 Ru1 S3 102.4(5) . . . . ? C5 C6 Ru1 S3 -125.5(5) . . . . ? C1 C6 Ru1 S2 28.9(7) . . . . ? C5 C6 Ru1 S2 161.1(4) . . . . ? C1 C6 Ru1 S1 176.7(4) . . . . ? C5 C6 Ru1 S1 -51.1(6) . . . . ? C3 C2 Ru1 C6 -104.1(5) . . . . ? C1 C2 Ru1 C6 29.3(5) . . . . ? C3 C2 Ru1 C5 -66.0(5) . . . . ? C1 C2 Ru1 C5 67.4(5) . . . . ? C1 C2 Ru1 C3 133.4(7) . . . . ? C3 C2 Ru1 C4 -28.3(5) . . . . ? C1 C2 Ru1 C4 105.1(5) . . . . ? C3 C2 Ru1 C1 -133.4(7) . . . . ? C3 C2 Ru1 S3 -177.4(3) . . . . ? C1 C2 Ru1 S3 -44.0(5) . . . . ? C3 C2 Ru1 S2 104.5(4) . . . . ? C1 C2 Ru1 S2 -122.1(4) . . . . ? C3 C2 Ru1 S1 34.3(7) . . . . ? C1 C2 Ru1 S1 167.6(4) . . . . ? C4 C5 Ru1 C6 133.2(7) . . . . ? C4 C5 Ru1 C2 67.7(5) . . . . ? C6 C5 Ru1 C2 -65.5(5) . . . . ? C4 C5 Ru1 C3 31.0(5) . . . . ? C6 C5 Ru1 C3 -102.2(5) . . . . ? C6 C5 Ru1 C4 -133.2(7) . . . . ? C4 C5 Ru1 C1 104.9(5) . . . . ? C6 C5 Ru1 C1 -28.3(5) . . . . ? C4 C5 Ru1 S3 -164.0(4) . . . . ? C6 C5 Ru1 S3 62.8(5) . . . . ? C4 C5 Ru1 S2 14.7(14) . . . . ? C6 C5 Ru1 S2 -118.5(11) . . . . ? C4 C5 Ru1 S1 -82.4(5) . . . . ? C6 C5 Ru1 S1 144.4(5) . . . . ? C2 C3 Ru1 C6 64.4(5) . . . . ? C4 C3 Ru1 C6 -69.3(5) . . . . ? C4 C3 Ru1 C2 -133.7(7) . . . . ? C2 C3 Ru1 C5 102.4(5) . . . . ? C4 C3 Ru1 C5 -31.3(5) . . . . ? C2 C3 Ru1 C4 133.7(7) . . . . ? C2 C3 Ru1 C1 28.5(5) . . . . ? C4 C3 Ru1 C1 -105.2(5) . . . . ? C2 C3 Ru1 S3 8.5(11) . . . . ? C4 C3 Ru1 S3 -125.2(8) . . . . ? C2 C3 Ru1 S2 -81.0(4) . . . . ? C4 C3 Ru1 S2 145.3(4) . . . . ? C2 C3 Ru1 S1 -162.0(4) . . . . ? C4 C3 Ru1 S1 64.3(5) . . . . ? C3 C4 Ru1 C6 99.7(5) . . . . ? C5 C4 Ru1 C6 -28.9(5) . . . . ? C10 C4 Ru1 C6 -144.1(11) . . . . ? C3 C4 Ru1 C2 28.0(4) . . . . ? C5 C4 Ru1 C2 -100.6(5) . . . . ? C10 C4 Ru1 C2 144.2(11) . . . . ? C3 C4 Ru1 C5 128.6(7) . . . . ? C10 C4 Ru1 C5 -115.2(12) . . . . ? C5 C4 Ru1 C3 -128.6(7) . . . . ? C10 C4 Ru1 C3 116.2(12) . . . . ? C3 C4 Ru1 C1 64.2(5) . . . . ? C5 C4 Ru1 C1 -64.4(5) . . . . ? C10 C4 Ru1 C1 -179.6(11) . . . . ? C3 C4 Ru1 S3 158.0(4) . . . . ? C5 C4 Ru1 S3 29.3(7) . . . . ? C10 C4 Ru1 S3 -85.9(11) . . . . ? C3 C4 Ru1 S2 -47.4(5) . . . . ? C5 C4 Ru1 S2 -176.0(4) . . . . ? C10 C4 Ru1 S2 68.8(11) . . . . ? C3 C4 Ru1 S1 -126.0(4) . . . . ? C5 C4 Ru1 S1 105.3(4) . . . . ? C10 C4 Ru1 S1 -9.9(10) . . . . ? C2 C1 Ru1 C6 -130.9(7) . . . . ? C7 C1 Ru1 C6 118.4(10) . . . . ? C6 C1 Ru1 C2 130.9(7) . . . . ? C7 C1 Ru1 C2 -110.7(10) . . . . ? C6 C1 Ru1 C5 29.8(5) . . . . ? C2 C1 Ru1 C5 -101.1(5) . . . . ? C7 C1 Ru1 C5 148.2(9) . . . . ? C6 C1 Ru1 C3 102.7(5) . . . . ? C2 C1 Ru1 C3 -28.2(5) . . . . ? C7 C1 Ru1 C3 -138.9(9) . . . . ? C6 C1 Ru1 C4 66.5(5) . . . . ? C2 C1 Ru1 C4 -64.4(5) . . . . ? C7 C1 Ru1 C4 -175.1(9) . . . . ? C6 C1 Ru1 S3 -82.0(5) . . . . ? C2 C1 Ru1 S3 147.1(4) . . . . ? C7 C1 Ru1 S3 36.4(8) . . . . ? C6 C1 Ru1 S2 -163.1(4) . . . . ? C2 C1 Ru1 S2 66.1(5) . . . . ? C7 C1 Ru1 S2 -44.6(9) . . . . ? C6 C1 Ru1 S1 -13.4(15) . . . . ? C2 C1 Ru1 S1 -144.2(11) . . . . ? C7 C1 Ru1 S1 105.1(13) . . . . ? C16 C15 Ru2 C12 65.8(4) . . . . ? C14 C15 Ru2 C12 -65.8(4) . . . . ? C14 C15 Ru2 C16 -131.6(6) . . . . ? C16 C15 Ru2 C13 103.4(5) . . . . ? C14 C15 Ru2 C13 -28.2(4) . . . . ? C16 C15 Ru2 C11 29.3(4) . . . . ? C14 C15 Ru2 C11 -102.3(4) . . . . ? C16 C15 Ru2 C14 131.6(6) . . . . ? C16 C15 Ru2 S2 -49.7(5) . . . . ? C14 C15 Ru2 S2 178.7(3) . . . . ? C16 C15 Ru2 S1 155.6(4) . . . . ? C14 C15 Ru2 S1 24.0(7) . . . . ? C16 C15 Ru2 S3 -130.5(4) . . . . ? C14 C15 Ru2 S3 97.9(4) . . . . ? C11 C12 Ru2 C15 -67.3(4) . . . . ? C13 C12 Ru2 C15 65.2(4) . . . . ? C11 C12 Ru2 C16 -30.5(4) . . . . ? C13 C12 Ru2 C16 101.9(5) . . . . ? C11 C12 Ru2 C13 -132.4(6) . . . . ? C13 C12 Ru2 C11 132.4(6) . . . . ? C11 C12 Ru2 C14 -104.2(5) . . . . ? C13 C12 Ru2 C14 28.2(4) . . . . ? C11 C12 Ru2 S2 57.4(4) . . . . ? C13 C12 Ru2 S2 -170.2(4) . . . . ? C11 C12 Ru2 S1 137.3(4) . . . . ? C13 C12 Ru2 S1 -90.3(4) . . . . ? C11 C12 Ru2 S3 -151.7(5) . . . . ? C13 C12 Ru2 S3 -19.2(9) . . . . ? C11 C16 Ru2 C15 132.6(6) . . . . ? C15 C16 Ru2 C12 -103.0(5) . . . . ? C11 C16 Ru2 C12 29.6(4) . . . . ? C15 C16 Ru2 C13 -65.2(4) . . . . ? C11 C16 Ru2 C13 67.4(4) . . . . ? C15 C16 Ru2 C11 -132.6(6) . . . . ? C15 C16 Ru2 C14 -29.5(4) . . . . ? C11 C16 Ru2 C14 103.1(4) . . . . ? C15 C16 Ru2 S2 141.2(4) . . . . ? C11 C16 Ru2 S2 -86.2(4) . . . . ? C15 C16 Ru2 S1 -146.4(5) . . . . ? C11 C16 Ru2 S1 -13.8(9) . . . . ? C15 C16 Ru2 S3 60.8(4) . . . . ? C11 C16 Ru2 S3 -166.6(3) . . . . ? C14 C13 Ru2 C15 29.2(4) . . . . ? C12 C13 Ru2 C15 -103.3(5) . . . . ? C14 C13 Ru2 C12 132.4(6) . . . . ? C14 C13 Ru2 C16 65.9(4) . . . . ? C12 C13 Ru2 C16 -66.5(4) . . . . ? C14 C13 Ru2 C11 103.9(5) . . . . ? C12 C13 Ru2 C11 -28.6(4) . . . . ? C12 C13 Ru2 C14 -132.4(6) . . . . ? C14 C13 Ru2 S2 152.5(4) . . . . ? C12 C13 Ru2 S2 20.1(7) . . . . ? C14 C13 Ru2 S1 -131.8(4) . . . . ? C12 C13 Ru2 S1 95.8(4) . . . . ? C14 C13 Ru2 S3 -54.2(5) . . . . ? C12 C13 Ru2 S3 173.4(3) . . . . ? C12 C11 Ru2 C15 102.0(5) . . . . ? C16 C11 Ru2 C15 -28.7(4) . . . . ? C17 C11 Ru2 C15 -140.1(8) . . . . ? C16 C11 Ru2 C12 -130.6(6) . . . . ? C17 C11 Ru2 C12 117.9(9) . . . . ? C12 C11 Ru2 C16 130.6(6) . . . . ? C17 C11 Ru2 C16 -111.4(9) . . . . ? C12 C11 Ru2 C13 29.5(4) . . . . ? C16 C11 Ru2 C13 -101.2(5) . . . . ? C17 C11 Ru2 C13 147.4(8) . . . . ? C12 C11 Ru2 C14 64.9(4) . . . . ? C16 C11 Ru2 C14 -65.7(4) . . . . ? C17 C11 Ru2 C14 -177.1(8) . . . . ? C12 C11 Ru2 S2 -131.2(4) . . . . ? C16 C11 Ru2 S2 98.2(4) . . . . ? C17 C11 Ru2 S2 -13.2(8) . . . . ? C12 C11 Ru2 S1 -54.4(5) . . . . ? C16 C11 Ru2 S1 174.9(3) . . . . ? C17 C11 Ru2 S1 63.5(8) . . . . ? C12 C11 Ru2 S3 160.6(4) . . . . ? C16 C11 Ru2 S3 30.0(7) . . . . ? C17 C11 Ru2 S3 -81.5(9) . . . . ? C13 C14 Ru2 C15 -132.6(6) . . . . ? C20 C14 Ru2 C15 114.1(9) . . . . ? C13 C14 Ru2 C12 -29.6(4) . . . . ? C15 C14 Ru2 C12 103.0(4) . . . . ? C20 C14 Ru2 C12 -142.9(9) . . . . ? C13 C14 Ru2 C16 -103.2(5) . . . . ? C15 C14 Ru2 C16 29.4(4) . . . . ? C20 C14 Ru2 C16 143.5(9) . . . . ? C15 C14 Ru2 C13 132.6(6) . . . . ? C20 C14 Ru2 C13 -113.3(10) . . . . ? C13 C14 Ru2 C11 -65.7(4) . . . . ? C15 C14 Ru2 C11 66.9(4) . . . . ? C20 C14 Ru2 C11 -179.0(8) . . . . ? C13 C14 Ru2 S2 -136.3(6) . . . . ? C15 C14 Ru2 S2 -3.7(9) . . . . ? C20 C14 Ru2 S2 110.4(8) . . . . ? C13 C14 Ru2 S1 58.5(5) . . . . ? C15 C14 Ru2 S1 -168.9(3) . . . . ? C20 C14 Ru2 S1 -54.8(8) . . . . ? C13 C14 Ru2 S3 138.3(4) . . . . ? C15 C14 Ru2 S3 -89.2(4) . . . . ? C20 C14 Ru2 S3 25.0(8) . . . . ? C22 C21 S1 Ru1 24.7(6) . . . . ? C26 C21 S1 Ru1 -150.5(5) . . . . ? C22 C21 S1 Ru2 -75.2(6) . . . . ? C26 C21 S1 Ru2 109.7(5) . . . . ? C6 Ru1 S1 C21 120.0(4) . . . . ? C2 Ru1 S1 C21 -2.9(5) . . . . ? C5 Ru1 S1 C21 90.1(3) . . . . ? C3 Ru1 S1 C21 19.3(3) . . . . ? C4 Ru1 S1 C21 52.6(3) . . . . ? C1 Ru1 S1 C21 130.9(12) . . . . ? S3 Ru1 S1 C21 -158.3(2) . . . . ? S2 Ru1 S1 C21 -77.7(2) . . . . ? C6 Ru1 S1 Ru2 -122.8(3) . . . . ? C2 Ru1 S1 Ru2 114.3(4) . . . . ? C5 Ru1 S1 Ru2 -152.7(3) . . . . ? C3 Ru1 S1 Ru2 136.5(2) . . . . ? C4 Ru1 S1 Ru2 169.8(3) . . . . ? C1 Ru1 S1 Ru2 -111.9(12) . . . . ? S3 Ru1 S1 Ru2 -41.14(5) . . . . ? S2 Ru1 S1 Ru2 39.48(5) . . . . ? C15 Ru2 S1 C21 -125.4(5) . . . . ? C12 Ru2 S1 C21 -40.1(3) . . . . ? C16 Ru2 S1 C21 -0.2(7) . . . . ? C13 Ru2 S1 C21 -78.5(3) . . . . ? C11 Ru2 S1 C21 -10.5(3) . . . . ? C14 Ru2 S1 C21 -108.9(3) . . . . ? S2 Ru2 S1 C21 75.5(2) . . . . ? S3 Ru2 S1 C21 155.8(2) . . . . ? C15 Ru2 S1 Ru1 119.3(4) . . . . ? C12 Ru2 S1 Ru1 -155.4(2) . . . . ? C16 Ru2 S1 Ru1 -115.5(6) . . . . ? C13 Ru2 S1 Ru1 166.2(2) . . . . ? C11 Ru2 S1 Ru1 -125.8(2) . . . . ? C14 Ru2 S1 Ru1 135.8(2) . . . . ? S2 Ru2 S1 Ru1 -39.77(5) . . . . ? S3 Ru2 S1 Ru1 40.48(5) . . . . ? C29 C28 S2 Ru2 -34.2(7) . . . . ? C33 C28 S2 Ru2 145.5(5) . . . . ? C29 C28 S2 Ru1 66.3(7) . . . . ? C33 C28 S2 Ru1 -114.1(5) . . . . ? C15 Ru2 S2 C28 -15.4(3) . . . . ? C12 Ru2 S2 C28 -111.5(3) . . . . ? C16 Ru2 S2 C28 -43.2(3) . . . . ? C13 Ru2 S2 C28 -125.2(5) . . . . ? C11 Ru2 S2 C28 -81.1(3) . . . . ? C14 Ru2 S2 C28 -12.7(7) . . . . ? S1 Ru2 S2 C28 154.2(2) . . . . ? S3 Ru2 S2 C28 76.5(2) . . . . ? C15 Ru2 S2 Ru1 -129.9(2) . . . . ? C12 Ru2 S2 Ru1 134.1(2) . . . . ? C16 Ru2 S2 Ru1 -157.60(18) . . . . ? C13 Ru2 S2 Ru1 120.3(4) . . . . ? C11 Ru2 S2 Ru1 164.41(18) . . . . ? C14 Ru2 S2 Ru1 -127.1(6) . . . . ? S1 Ru2 S2 Ru1 39.77(5) . . . . ? S3 Ru2 S2 Ru1 -37.94(5) . . . . ? C6 Ru1 S2 C28 -1.7(5) . . . . ? C2 Ru1 S2 C28 49.8(3) . . . . ? C5 Ru1 S2 C28 101.5(11) . . . . ? C3 Ru1 S2 C28 86.2(3) . . . . ? C4 Ru1 S2 C28 113.2(4) . . . . ? C1 Ru1 S2 C28 16.3(4) . . . . ? S3 Ru1 S2 C28 -79.8(3) . . . . ? S1 Ru1 S2 C28 -158.4(3) . . . . ? C6 Ru1 S2 Ru2 116.8(4) . . . . ? C2 Ru1 S2 Ru2 168.3(2) . . . . ? C5 Ru1 S2 Ru2 -140.1(11) . . . . ? C3 Ru1 S2 Ru2 -155.4(2) . . . . ? C4 Ru1 S2 Ru2 -128.3(3) . . . . ? C1 Ru1 S2 Ru2 134.7(2) . . . . ? S3 Ru1 S2 Ru2 38.65(5) . . . . ? S1 Ru1 S2 Ru2 -39.93(5) . . . . ? C36 C35 S3 Ru1 22.5(6) . . . . ? C40 C35 S3 Ru1 -155.1(5) . . . . ? C36 C35 S3 Ru2 -76.7(6) . . . . ? C40 C35 S3 Ru2 105.7(5) . . . . ? C6 Ru1 S3 C35 58.7(3) . . . . ? C2 Ru1 S3 C35 119.7(3) . . . . ? C5 Ru1 S3 C35 25.3(3) . . . . ? C3 Ru1 S3 C35 113.1(9) . . . . ? C4 Ru1 S3 C35 6.3(5) . . . . ? C1 Ru1 S3 C35 94.5(3) . . . . ? S2 Ru1 S3 C35 -154.4(2) . . . . ? S1 Ru1 S3 C35 -75.6(2) . . . . ? C6 Ru1 S3 Ru2 175.2(2) . . . . ? C2 Ru1 S3 Ru2 -123.8(3) . . . . ? C5 Ru1 S3 Ru2 141.8(3) . . . . ? C3 Ru1 S3 Ru2 -130.4(8) . . . . ? C4 Ru1 S3 Ru2 122.7(4) . . . . ? C1 Ru1 S3 Ru2 -149.0(2) . . . . ? S2 Ru1 S3 Ru2 -37.94(5) . . . . ? S1 Ru1 S3 Ru2 40.84(4) . . . . ? C15 Ru2 S3 C35 -82.7(3) . . . . ? C12 Ru2 S3 C35 -1.1(7) . . . . ? C16 Ru2 S3 C35 -114.9(3) . . . . ? C13 Ru2 S3 C35 -15.7(3) . . . . ? C11 Ru2 S3 C35 -135.8(5) . . . . ? C14 Ru2 S3 C35 -44.8(3) . . . . ? S2 Ru2 S3 C35 152.6(2) . . . . ? S1 Ru2 S3 C35 73.4(2) . . . . ? C15 Ru2 S3 Ru1 163.04(19) . . . . ? C12 Ru2 S3 Ru1 -115.4(7) . . . . ? C16 Ru2 S3 Ru1 130.8(2) . . . . ? C13 Ru2 S3 Ru1 -130.0(2) . . . . ? C11 Ru2 S3 Ru1 109.9(5) . . . . ? C14 Ru2 S3 Ru1 -159.11(19) . . . . ? S2 Ru2 S3 Ru1 38.34(5) . . . . ? S1 Ru2 S3 Ru1 -40.91(5) . . . . ? _diffrn_measured_fraction_theta_max 0.939 _diffrn_reflns_theta_full 26.09 _diffrn_measured_fraction_theta_full 0.939 _refine_diff_density_max 0.740 _refine_diff_density_min -0.855 _refine_diff_density_rms 0.088 _database_code_depnum_ccdc_archive 'CCDC 927646' ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_d:compound15 #TrackingRef 'JOM_Giannini_2013.txt' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C38 H37 Cl6 Ru2 S3, Cl, 2 C H Cl3' _chemical_formula_sum 'C40 H39 Cl13 Ru2 S3' _chemical_formula_weight 1278.88 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' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 '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/n' _symmetry_space_group_name_Hall '-P 2yn' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 13.2082(5) _cell_length_b 13.1769(4) _cell_length_c 28.5766(9) _cell_angle_alpha 90.00 _cell_angle_beta 92.029(3) _cell_angle_gamma 90.00 _cell_volume 4970.4(3) _cell_formula_units_Z 4 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 8000 _cell_measurement_theta_min 2.05 _cell_measurement_theta_max 26.15 _exptl_crystal_description block _exptl_crystal_colour orange _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.19 _exptl_crystal_size_min 0.15 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.709 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2544 _exptl_absorpt_coefficient_mu 1.463 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; A crystal was mounted at 173K on a Stoe Image Plate Diffraction System (Stoe & Cie, 2000) using MoK\a graphite monochromated radiation. Image plate distance 70mm, \f oscillation scans 0 - 200\%, step \D\f = 0.8\%, 5 minutes per frame. ; _diffrn_ambient_temperature 173(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'STOE IPDS' _diffrn_measurement_method 'phi oscillation' _diffrn_detector_area_resol_mean 0.81\%A _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time 0 _diffrn_standards_decay_% 0 _diffrn_reflns_number 76976 _diffrn_reflns_av_R_equivalents 0.1486 _diffrn_reflns_av_sigmaI/netI 0.0908 _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 -39 _diffrn_reflns_limit_l_max 39 _diffrn_reflns_theta_min 1.68 _diffrn_reflns_theta_max 29.26 _reflns_number_total 13452 _reflns_number_gt 9346 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'EXPOSE (Stoe & Cie, 2000)' _computing_cell_refinement 'CELL (Stoe & Cie, 2000)' _computing_data_reduction 'INTEGRATE (Stoe & Cie, 2000)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'ORTEP-32 (Farrugia, 1997)' _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0222P)^2^+8.4683P] 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 13452 _refine_ls_number_parameters 529 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1153 _refine_ls_R_factor_gt 0.0699 _refine_ls_wR_factor_ref 0.0991 _refine_ls_wR_factor_gt 0.0898 _refine_ls_goodness_of_fit_ref 1.096 _refine_ls_restrained_S_all 1.096 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group C1 C 0.7688(4) 0.3519(4) 0.04754(16) 0.0229(10) Uani 1 1 d . . . C2 C 0.6711(4) 0.3108(4) 0.04108(17) 0.0238(10) Uani 1 1 d . . . H2 H 0.6559 0.2726 0.0144 0.029 Uiso 1 1 calc R . . C3 C 0.5950(4) 0.3260(4) 0.07438(17) 0.0243(11) Uani 1 1 d . . . H3 H 0.5312 0.2974 0.0692 0.029 Uiso 1 1 calc R . . C4 C 0.6153(4) 0.3843(4) 0.11539(17) 0.0248(11) Uani 1 1 d . . . C5 C 0.7145(4) 0.4248(4) 0.12241(17) 0.0237(11) Uani 1 1 d . . . H5 H 0.7300 0.4627 0.1492 0.028 Uiso 1 1 calc R . . C6 C 0.7885(4) 0.4087(4) 0.08980(18) 0.0248(11) Uani 1 1 d . . . H6 H 0.8528 0.4356 0.0955 0.030 Uiso 1 1 calc R . . C7 C 0.8529(4) 0.3378(4) 0.01334(18) 0.0306(12) Uani 1 1 d . . . H7 H 0.9158 0.3250 0.0316 0.037 Uiso 1 1 calc R . . C8 C 0.8360(4) 0.2488(5) -0.01999(19) 0.0402(14) Uani 1 1 d . . . H8A H 0.8291 0.1875 -0.0023 0.060 Uiso 1 1 calc R . . H8B H 0.8927 0.2428 -0.0399 0.060 Uiso 1 1 calc R . . H8C H 0.7754 0.2601 -0.0388 0.060 Uiso 1 1 calc R . . C9 C 0.8669(5) 0.4369(5) -0.0142(2) 0.0483(16) Uani 1 1 d . . . H9A H 0.8080 0.4491 -0.0340 0.073 Uiso 1 1 calc R . . H9B H 0.9253 0.4311 -0.0331 0.073 Uiso 1 1 calc R . . H9C H 0.8763 0.4924 0.0073 0.073 Uiso 1 1 calc R . . C10 C 0.5363(4) 0.4026(4) 0.15089(19) 0.0321(12) Uani 1 1 d . . . H10A H 0.5622 0.3824 0.1813 0.048 Uiso 1 1 calc R . . H10B H 0.4769 0.3636 0.1428 0.048 Uiso 1 1 calc R . . H10C H 0.5193 0.4734 0.1513 0.048 Uiso 1 1 calc R . . C11 C 0.9533(3) -0.0345(4) 0.18981(16) 0.0209(10) Uani 1 1 d . . . C12 C 0.8929(4) -0.0962(4) 0.15929(18) 0.0225(10) Uani 1 1 d . . . H12 H 0.9215 -0.1260 0.1334 0.027 Uiso 1 1 calc R . . C13 C 0.7895(4) -0.1129(4) 0.16782(18) 0.0246(11) Uani 1 1 d . . . H13 H 0.7506 -0.1517 0.1468 0.030 Uiso 1 1 calc R . . C14 C 0.7436(4) -0.0716(4) 0.20788(17) 0.0232(10) Uani 1 1 d . . . C15 C 0.8047(4) -0.0108(4) 0.23750(16) 0.0222(10) Uani 1 1 d . . . H15 H 0.7762 0.0181 0.2637 0.027 Uiso 1 1 calc R . . C16 C 0.9083(4) 0.0086(4) 0.22926(16) 0.0222(10) Uani 1 1 d . . . H16 H 0.9463 0.0495 0.2498 0.027 Uiso 1 1 calc R . . C17 C 1.0654(4) -0.0157(4) 0.1826(2) 0.0309(12) Uani 1 1 d . . . H17 H 1.0811 0.0539 0.1924 0.037 Uiso 1 1 calc R . . C18 C 1.0977(4) -0.0285(5) 0.1324(2) 0.0456(16) Uani 1 1 d . . . H18A H 1.0880 -0.0978 0.1228 0.068 Uiso 1 1 calc R . . H18B H 1.1679 -0.0107 0.1303 0.068 Uiso 1 1 calc R . . H18C H 1.0575 0.0151 0.1122 0.068 Uiso 1 1 calc R . . C19 C 1.1253(4) -0.0883(5) 0.2152(2) 0.0491(17) Uani 1 1 d . . . H19A H 1.1086 -0.0753 0.2470 0.074 Uiso 1 1 calc R . . H19B H 1.1966 -0.0780 0.2116 0.074 Uiso 1 1 calc R . . H19C H 1.1082 -0.1572 0.2072 0.074 Uiso 1 1 calc R . . C20 C 0.6329(4) -0.0907(4) 0.2164(2) 0.0358(13) Uani 1 1 d . . . H20A H 0.6239 -0.1600 0.2257 0.054 Uiso 1 1 calc R . . H20B H 0.5935 -0.0776 0.1882 0.054 Uiso 1 1 calc R . . H20C H 0.6111 -0.0465 0.2408 0.054 Uiso 1 1 calc R . . C21 C 0.7181(3) 0.0320(3) 0.05211(16) 0.0191(10) Uani 1 1 d . . . C22 C 0.8096(4) -0.0172(4) 0.04619(17) 0.0225(10) Uani 1 1 d . . . H22 H 0.8577 -0.0202 0.0707 0.027 Uiso 1 1 calc R . . C23 C 0.8291(4) -0.0618(4) 0.00372(18) 0.0282(11) Uani 1 1 d . . . C24 C 0.7597(4) -0.0594(4) -0.03358(18) 0.0310(12) Uani 1 1 d . . . H24 H 0.7731 -0.0912 -0.0618 0.037 Uiso 1 1 calc R . . C25 C 0.6702(4) -0.0086(4) -0.02763(17) 0.0278(11) Uani 1 1 d . . . C26 C 0.6478(4) 0.0378(4) 0.01423(17) 0.0243(10) Uani 1 1 d . . . H26 H 0.5870 0.0724 0.0172 0.029 Uiso 1 1 calc R . . C27 C 0.6241(3) 0.1826(3) 0.21713(16) 0.0189(9) Uani 1 1 d . . . C28 C 0.5335(3) 0.1685(4) 0.19164(16) 0.0204(10) Uani 1 1 d . . . H28 H 0.5309 0.1750 0.1592 0.025 Uiso 1 1 calc R . . C29 C 0.4468(4) 0.1445(4) 0.21573(19) 0.0270(11) Uani 1 1 d . . . C30 C 0.4484(4) 0.1323(4) 0.2640(2) 0.0321(12) Uani 1 1 d . . . H30 H 0.3901 0.1152 0.2795 0.038 Uiso 1 1 calc R . . C31 C 0.5398(4) 0.1466(4) 0.28824(17) 0.0263(11) Uani 1 1 d . . . C32 C 0.6282(4) 0.1735(4) 0.26571(17) 0.0237(10) Uani 1 1 d . . . H32 H 0.6884 0.1851 0.2828 0.028 Uiso 1 1 calc R . . C33 C 0.9928(3) 0.2423(4) 0.14057(15) 0.0185(9) Uani 1 1 d . . . C34 C 1.0030(3) 0.2671(4) 0.18783(16) 0.0224(10) Uani 1 1 d . . . H34 H 0.9536 0.2486 0.2086 0.027 Uiso 1 1 calc R . . C35 C 1.0885(4) 0.3200(4) 0.20315(17) 0.0257(11) Uani 1 1 d . . . C36 C 1.1653(4) 0.3469(4) 0.17349(19) 0.0283(11) Uani 1 1 d . . . H36 H 1.2224 0.3819 0.1846 0.034 Uiso 1 1 calc R . . C37 C 1.1534(4) 0.3194(4) 0.12678(18) 0.0275(11) Uani 1 1 d . . . C38 C 1.0684(4) 0.2681(4) 0.10997(16) 0.0230(10) Uani 1 1 d . . . H38 H 1.0618 0.2510 0.0784 0.028 Uiso 1 1 calc R . . C39 C 1.1180(5) 0.1699(5) 0.3596(2) 0.0420(15) Uani 1 1 d . . . H39 H 1.0487 0.1859 0.3485 0.050 Uiso 1 1 calc R . . C40 C 0.8513(5) 0.1732(4) 0.4464(2) 0.0370(14) Uani 1 1 d . . . H40 H 0.8650 0.1484 0.4149 0.044 Uiso 1 1 calc R . . Cl1 Cl 0.86918(10) 0.15808(10) 0.32971(4) 0.0296(3) Uani 1 1 d . . . Cl2 Cl 0.94519(11) -0.12333(12) -0.00162(5) 0.0425(4) Uani 1 1 d . . . Cl3 Cl 0.58059(12) -0.00657(14) -0.07375(5) 0.0473(4) Uani 1 1 d . . . Cl4 Cl 0.33248(10) 0.12946(14) 0.18441(5) 0.0447(4) Uani 1 1 d . . . Cl5 Cl 0.54423(12) 0.13272(13) 0.34879(5) 0.0456(4) Uani 1 1 d . . . Cl6 Cl 1.10415(10) 0.35098(14) 0.26205(5) 0.0464(4) Uani 1 1 d . . . Cl7 Cl 1.24938(11) 0.34724(14) 0.08876(5) 0.0491(4) Uani 1 1 d . . . Cl8 Cl 1.1806(3) 0.28439(19) 0.37004(8) 0.1235(13) Uani 1 1 d . . . Cl9 Cl 1.1750(2) 0.0992(2) 0.31541(10) 0.1027(9) Uani 1 1 d . . . Cl10 Cl 1.10998(14) 0.10019(14) 0.41192(7) 0.0595(5) Uani 1 1 d . . . Cl11 Cl 0.72053(13) 0.19259(14) 0.45038(6) 0.0546(4) Uani 1 1 d . . . Cl12 Cl 0.91682(15) 0.28872(13) 0.45583(8) 0.0663(5) Uani 1 1 d . . . Cl13 Cl 0.89398(13) 0.08149(12) 0.48769(5) 0.0452(4) Uani 1 1 d . . . Ru1 Ru 0.73102(3) 0.26044(3) 0.110350(12) 0.01576(8) Uani 1 1 d . . . Ru2 Ru 0.81379(3) 0.05237(3) 0.167293(12) 0.01455(8) Uani 1 1 d . . . S1 S 0.68420(8) 0.08300(9) 0.10734(4) 0.0169(2) Uani 1 1 d . . . S2 S 0.74269(8) 0.21191(9) 0.19114(4) 0.0165(2) Uani 1 1 d . . . S3 S 0.88967(8) 0.17037(9) 0.11516(4) 0.0165(2) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C1 0.024(2) 0.024(3) 0.021(2) 0.008(2) -0.0045(19) 0.000(2) C2 0.031(3) 0.020(3) 0.021(2) 0.0001(19) -0.003(2) 0.005(2) C3 0.021(2) 0.022(3) 0.029(3) 0.007(2) -0.009(2) 0.0024(19) C4 0.032(3) 0.014(2) 0.028(3) 0.003(2) -0.001(2) 0.009(2) C5 0.035(3) 0.014(2) 0.021(2) -0.0003(18) -0.004(2) 0.001(2) C6 0.023(3) 0.018(2) 0.033(3) 0.004(2) -0.005(2) -0.0057(19) C7 0.026(3) 0.038(3) 0.028(3) 0.006(2) 0.003(2) 0.004(2) C8 0.038(3) 0.048(4) 0.035(3) 0.006(3) 0.006(2) 0.009(3) C9 0.049(4) 0.050(4) 0.047(4) 0.014(3) 0.012(3) -0.005(3) C10 0.032(3) 0.027(3) 0.038(3) 0.001(2) 0.004(2) 0.008(2) C11 0.019(2) 0.023(3) 0.021(2) 0.0089(19) 0.0040(18) 0.0049(19) C12 0.024(2) 0.013(2) 0.030(3) 0.003(2) 0.003(2) 0.0003(19) C13 0.028(3) 0.011(2) 0.036(3) -0.001(2) 0.002(2) -0.0017(19) C14 0.025(2) 0.017(3) 0.027(2) 0.008(2) 0.005(2) 0.0045(19) C15 0.027(3) 0.020(2) 0.019(2) 0.0046(19) 0.0036(19) 0.003(2) C16 0.024(2) 0.023(3) 0.019(2) 0.0051(19) -0.0086(19) 0.005(2) C17 0.016(2) 0.031(3) 0.046(3) 0.005(2) -0.001(2) 0.001(2) C18 0.027(3) 0.056(4) 0.056(4) 0.015(3) 0.019(3) 0.007(3) C19 0.024(3) 0.060(4) 0.063(4) 0.025(3) -0.002(3) 0.011(3) C20 0.030(3) 0.024(3) 0.054(4) 0.006(3) 0.013(3) -0.004(2) C21 0.020(2) 0.016(2) 0.020(2) -0.0030(18) -0.0013(17) -0.0054(18) C22 0.023(2) 0.022(3) 0.023(2) -0.003(2) -0.0045(19) -0.0035(19) C23 0.026(3) 0.026(3) 0.033(3) -0.006(2) 0.011(2) 0.001(2) C24 0.034(3) 0.034(3) 0.025(3) -0.010(2) 0.006(2) -0.008(2) C25 0.030(3) 0.037(3) 0.016(2) 0.001(2) 0.000(2) -0.011(2) C26 0.021(2) 0.024(3) 0.028(3) 0.000(2) -0.0012(19) -0.002(2) C27 0.019(2) 0.015(2) 0.024(2) -0.0006(19) 0.0046(18) 0.0029(17) C28 0.022(2) 0.019(2) 0.020(2) -0.0016(19) 0.0004(18) 0.0048(18) C29 0.016(2) 0.026(3) 0.039(3) -0.006(2) 0.001(2) 0.001(2) C30 0.026(3) 0.031(3) 0.040(3) 0.002(2) 0.013(2) 0.000(2) C31 0.034(3) 0.025(3) 0.019(2) 0.002(2) 0.004(2) 0.006(2) C32 0.026(3) 0.022(3) 0.023(2) -0.003(2) 0.002(2) -0.001(2) C33 0.017(2) 0.016(2) 0.023(2) 0.0008(19) 0.0004(17) -0.0028(18) C34 0.019(2) 0.026(3) 0.022(2) -0.003(2) 0.0003(18) 0.0014(19) C35 0.019(2) 0.033(3) 0.025(2) -0.010(2) -0.0013(19) -0.001(2) C36 0.020(2) 0.028(3) 0.037(3) -0.003(2) -0.002(2) -0.008(2) C37 0.025(3) 0.028(3) 0.030(3) 0.006(2) 0.005(2) -0.007(2) C38 0.026(2) 0.024(3) 0.019(2) 0.001(2) -0.0027(18) -0.003(2) C39 0.037(3) 0.040(4) 0.048(4) -0.001(3) -0.008(3) -0.007(3) C40 0.052(4) 0.025(3) 0.035(3) -0.002(2) 0.003(3) -0.001(3) Cl1 0.0317(7) 0.0255(7) 0.0311(6) -0.0011(5) -0.0068(5) 0.0009(5) Cl2 0.0295(7) 0.0516(10) 0.0467(8) -0.0233(7) 0.0078(6) 0.0072(6) Cl3 0.0404(8) 0.0765(12) 0.0242(7) -0.0105(7) -0.0098(6) 0.0002(8) Cl4 0.0185(6) 0.0672(11) 0.0483(9) -0.0039(8) -0.0021(6) -0.0036(7) Cl5 0.0508(9) 0.0620(11) 0.0248(7) 0.0052(7) 0.0115(6) -0.0048(8) Cl6 0.0249(7) 0.0815(12) 0.0325(7) -0.0248(8) -0.0023(5) -0.0097(7) Cl7 0.0345(8) 0.0729(12) 0.0406(8) 0.0100(8) 0.0094(6) -0.0249(8) Cl8 0.224(3) 0.0728(16) 0.0677(14) 0.0274(12) -0.0763(18) -0.0854(19) Cl9 0.0971(19) 0.0875(18) 0.128(2) -0.0073(16) 0.0640(17) 0.0188(15) Cl10 0.0603(11) 0.0500(11) 0.0668(12) 0.0117(9) -0.0191(9) -0.0089(8) Cl11 0.0471(10) 0.0538(11) 0.0626(11) -0.0003(9) -0.0038(8) 0.0083(8) Cl12 0.0700(13) 0.0284(9) 0.0998(16) -0.0080(9) -0.0057(11) -0.0067(8) Cl13 0.0555(10) 0.0393(9) 0.0405(8) 0.0061(7) -0.0016(7) 0.0055(7) Ru1 0.01669(17) 0.01427(19) 0.01609(16) -0.00089(15) -0.00237(13) 0.00091(15) Ru2 0.01345(16) 0.01409(18) 0.01610(17) -0.00034(15) 0.00025(12) 0.00058(14) S1 0.0156(5) 0.0172(6) 0.0177(5) -0.0030(4) -0.0011(4) -0.0008(4) S2 0.0151(5) 0.0161(6) 0.0183(5) -0.0024(4) -0.0001(4) 0.0011(4) S3 0.0151(5) 0.0175(6) 0.0169(5) -0.0011(4) -0.0005(4) -0.0006(4) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag C1 C2 1.405(7) . ? C1 C6 1.437(7) . ? C1 C7 1.517(7) . ? C1 Ru1 2.233(5) . ? C2 C3 1.423(7) . ? C2 Ru1 2.207(5) . ? C2 H2 0.9300 . ? C3 C4 1.419(7) . ? C3 Ru1 2.213(5) . ? C3 H3 0.9300 . ? C4 C5 1.422(7) . ? C4 C10 1.501(7) . ? C4 Ru1 2.244(5) . ? C5 C6 1.390(7) . ? C5 Ru1 2.205(5) . ? C5 H5 0.9300 . ? C6 Ru1 2.184(5) . ? C6 H6 0.9300 . ? C7 C8 1.522(8) . ? C7 C9 1.539(8) . ? C7 H7 0.9800 . ? C8 H8A 0.9600 . ? C8 H8B 0.9600 . ? C8 H8C 0.9600 . ? C9 H9A 0.9600 . ? C9 H9B 0.9600 . ? C9 H9C 0.9600 . ? C10 H10A 0.9600 . ? C10 H10B 0.9600 . ? C10 H10C 0.9600 . ? C11 C16 1.413(7) . ? C11 C12 1.418(7) . ? C11 C17 1.522(7) . ? C11 Ru2 2.245(4) . ? C12 C13 1.413(7) . ? C12 Ru2 2.235(5) . ? C12 H12 0.9300 . ? C13 C14 1.422(7) . ? C13 Ru2 2.201(5) . ? C13 H13 0.9300 . ? C14 C15 1.401(7) . ? C14 C20 1.511(7) . ? C14 Ru2 2.225(5) . ? C15 C16 1.420(7) . ? C15 Ru2 2.180(5) . ? C15 H15 0.9300 . ? C16 Ru2 2.207(4) . ? C16 H16 0.9300 . ? C17 C18 1.521(8) . ? C17 C19 1.535(7) . ? C17 H17 0.9800 . ? C18 H18A 0.9600 . ? C18 H18B 0.9600 . ? C18 H18C 0.9600 . ? C19 H19A 0.9600 . ? C19 H19B 0.9600 . ? C19 H19C 0.9600 . ? C20 H20A 0.9600 . ? C20 H20B 0.9600 . ? C20 H20C 0.9600 . ? C21 C22 1.387(7) . ? C21 C26 1.403(6) . ? C21 S1 1.787(5) . ? C22 C23 1.380(7) . ? C22 H22 0.9300 . ? C23 C24 1.381(7) . ? C23 Cl2 1.746(5) . ? C24 C25 1.375(8) . ? C24 H24 0.9300 . ? C25 C26 1.385(7) . ? C25 Cl3 1.740(5) . ? C26 H26 0.9300 . ? C27 C28 1.390(6) . ? C27 C32 1.393(6) . ? C27 S2 1.799(5) . ? C28 C29 1.394(7) . ? C28 H28 0.9300 . ? C29 C30 1.388(7) . ? C29 Cl4 1.739(5) . ? C30 C31 1.383(7) . ? C30 H30 0.9300 . ? C31 C32 1.399(7) . ? C31 Cl5 1.739(5) . ? C32 H32 0.9300 . ? C33 C34 1.391(6) . ? C33 C38 1.393(6) . ? C33 S3 1.792(4) . ? C34 C35 1.384(7) . ? C34 H34 0.9300 . ? C35 C36 1.391(7) . ? C35 Cl6 1.738(5) . ? C36 C37 1.387(7) . ? C36 H36 0.9300 . ? C37 C38 1.381(7) . ? C37 Cl7 1.738(5) . ? C38 H38 0.9300 . ? C39 Cl8 1.740(6) . ? C39 Cl9 1.759(7) . ? C39 Cl10 1.762(7) . ? C39 H39 0.9800 . ? C40 Cl11 1.754(6) . ? C40 Cl13 1.767(6) . ? C40 Cl12 1.767(6) . ? C40 H40 0.9800 . ? Ru1 S2 2.3952(12) . ? Ru1 S3 2.4080(12) . ? Ru1 S1 2.4193(12) . ? Ru2 S3 2.3974(12) . ? Ru2 S2 2.4106(12) . ? Ru2 S1 2.4126(11) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C2 C1 C6 116.7(4) . . ? C2 C1 C7 123.9(5) . . ? C6 C1 C7 119.4(4) . . ? C2 C1 Ru1 70.6(3) . . ? C6 C1 Ru1 69.2(3) . . ? C7 C1 Ru1 129.9(3) . . ? C1 C2 C3 121.6(5) . . ? C1 C2 Ru1 72.6(3) . . ? C3 C2 Ru1 71.5(3) . . ? C1 C2 H2 119.2 . . ? C3 C2 H2 119.2 . . ? Ru1 C2 H2 129.3 . . ? C4 C3 C2 120.7(5) . . ? C4 C3 Ru1 72.6(3) . . ? C2 C3 Ru1 71.0(3) . . ? C4 C3 H3 119.6 . . ? C2 C3 H3 119.6 . . ? Ru1 C3 H3 129.2 . . ? C3 C4 C5 117.8(5) . . ? C3 C4 C10 122.0(5) . . ? C5 C4 C10 120.2(5) . . ? C3 C4 Ru1 70.3(3) . . ? C5 C4 Ru1 69.9(3) . . ? C10 C4 Ru1 130.7(3) . . ? C6 C5 C4 120.9(4) . . ? C6 C5 Ru1 70.7(3) . . ? C4 C5 Ru1 72.8(3) . . ? C6 C5 H5 119.5 . . ? C4 C5 H5 119.5 . . ? Ru1 C5 H5 129.4 . . ? C5 C6 C1 122.2(5) . . ? C5 C6 Ru1 72.4(3) . . ? C1 C6 Ru1 72.9(3) . . ? C5 C6 H6 118.9 . . ? C1 C6 H6 118.9 . . ? Ru1 C6 H6 128.1 . . ? C1 C7 C8 113.8(5) . . ? C1 C7 C9 109.3(5) . . ? C8 C7 C9 110.6(5) . . ? C1 C7 H7 107.7 . . ? C8 C7 H7 107.7 . . ? C9 C7 H7 107.7 . . ? C7 C8 H8A 109.5 . . ? C7 C8 H8B 109.5 . . ? H8A C8 H8B 109.5 . . ? C7 C8 H8C 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? C7 C9 H9A 109.5 . . ? C7 C9 H9B 109.5 . . ? H9A C9 H9B 109.5 . . ? C7 C9 H9C 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? C4 C10 H10A 109.5 . . ? C4 C10 H10B 109.5 . . ? H10A C10 H10B 109.5 . . ? C4 C10 H10C 109.5 . . ? H10A C10 H10C 109.5 . . ? H10B C10 H10C 109.5 . . ? C16 C11 C12 118.5(4) . . ? C16 C11 C17 118.8(4) . . ? C12 C11 C17 122.6(4) . . ? C16 C11 Ru2 70.0(3) . . ? C12 C11 Ru2 71.2(3) . . ? C17 C11 Ru2 132.1(3) . . ? C13 C12 C11 120.7(5) . . ? C13 C12 Ru2 70.1(3) . . ? C11 C12 Ru2 71.9(3) . . ? C13 C12 H12 119.7 . . ? C11 C12 H12 119.7 . . ? Ru2 C12 H12 131.0 . . ? C12 C13 C14 121.5(5) . . ? C12 C13 Ru2 72.7(3) . . ? C14 C13 Ru2 72.2(3) . . ? C12 C13 H13 119.3 . . ? C14 C13 H13 119.3 . . ? Ru2 C13 H13 128.1 . . ? C15 C14 C13 116.9(4) . . ? C15 C14 C20 122.5(5) . . ? C13 C14 C20 120.6(5) . . ? C15 C14 Ru2 69.7(3) . . ? C13 C14 Ru2 70.3(3) . . ? C20 C14 Ru2 129.0(3) . . ? C14 C15 C16 122.7(5) . . ? C14 C15 Ru2 73.2(3) . . ? C16 C15 Ru2 72.2(3) . . ? C14 C15 H15 118.6 . . ? C16 C15 H15 118.6 . . ? Ru2 C15 H15 128.4 . . ? C11 C16 C15 119.7(4) . . ? C11 C16 Ru2 73.0(3) . . ? C15 C16 Ru2 70.1(3) . . ? C11 C16 H16 120.1 . . ? C15 C16 H16 120.1 . . ? Ru2 C16 H16 129.1 . . ? C18 C17 C11 114.6(4) . . ? C18 C17 C19 110.4(5) . . ? C11 C17 C19 107.4(4) . . ? C18 C17 H17 108.1 . . ? C11 C17 H17 108.1 . . ? C19 C17 H17 108.1 . . ? 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 . . ? C14 C20 H20A 109.5 . . ? C14 C20 H20B 109.5 . . ? H20A C20 H20B 109.5 . . ? C14 C20 H20C 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? C22 C21 C26 119.1(4) . . ? C22 C21 S1 122.0(3) . . ? C26 C21 S1 118.8(4) . . ? C23 C22 C21 119.8(4) . . ? C23 C22 H22 120.1 . . ? C21 C22 H22 120.1 . . ? C22 C23 C24 122.0(5) . . ? C22 C23 Cl2 117.8(4) . . ? C24 C23 Cl2 120.2(4) . . ? C25 C24 C23 117.7(5) . . ? C25 C24 H24 121.1 . . ? C23 C24 H24 121.1 . . ? C24 C25 C26 122.2(5) . . ? C24 C25 Cl3 118.6(4) . . ? C26 C25 Cl3 119.2(4) . . ? C25 C26 C21 119.1(5) . . ? C25 C26 H26 120.4 . . ? C21 C26 H26 120.4 . . ? C28 C27 C32 120.9(4) . . ? C28 C27 S2 123.9(4) . . ? C32 C27 S2 115.2(4) . . ? C27 C28 C29 118.6(4) . . ? C27 C28 H28 120.7 . . ? C29 C28 H28 120.7 . . ? C30 C29 C28 122.2(5) . . ? C30 C29 Cl4 118.8(4) . . ? C28 C29 Cl4 119.1(4) . . ? C31 C30 C29 117.7(5) . . ? C31 C30 H30 121.2 . . ? C29 C30 H30 121.2 . . ? C30 C31 C32 122.1(5) . . ? C30 C31 Cl5 118.8(4) . . ? C32 C31 Cl5 119.0(4) . . ? C27 C32 C31 118.4(5) . . ? C27 C32 H32 120.8 . . ? C31 C32 H32 120.8 . . ? C34 C33 C38 120.4(4) . . ? C34 C33 S3 124.3(3) . . ? C38 C33 S3 115.2(3) . . ? C35 C34 C33 118.3(4) . . ? C35 C34 H34 120.8 . . ? C33 C34 H34 120.8 . . ? C34 C35 C36 122.7(5) . . ? C34 C35 Cl6 119.5(4) . . ? C36 C35 Cl6 117.8(4) . . ? C37 C36 C35 117.4(5) . . ? C37 C36 H36 121.3 . . ? C35 C36 H36 121.3 . . ? C38 C37 C36 121.7(5) . . ? C38 C37 Cl7 119.2(4) . . ? C36 C37 Cl7 119.1(4) . . ? C37 C38 C33 119.5(4) . . ? C37 C38 H38 120.2 . . ? C33 C38 H38 120.2 . . ? Cl8 C39 Cl9 111.7(4) . . ? Cl8 C39 Cl10 110.4(3) . . ? Cl9 C39 Cl10 111.9(4) . . ? Cl8 C39 H39 107.5 . . ? Cl9 C39 H39 107.5 . . ? Cl10 C39 H39 107.5 . . ? Cl11 C40 Cl13 110.4(3) . . ? Cl11 C40 Cl12 110.0(3) . . ? Cl13 C40 Cl12 110.1(3) . . ? Cl11 C40 H40 108.8 . . ? Cl13 C40 H40 108.8 . . ? Cl12 C40 H40 108.8 . . ? C6 Ru1 C5 36.93(19) . . ? C6 Ru1 C2 66.86(18) . . ? C5 Ru1 C2 79.09(18) . . ? C6 Ru1 C3 79.05(18) . . ? C5 Ru1 C3 66.79(18) . . ? C2 Ru1 C3 37.55(18) . . ? C6 Ru1 C1 37.95(18) . . ? C5 Ru1 C1 67.77(18) . . ? C2 Ru1 C1 36.88(17) . . ? C3 Ru1 C1 67.46(18) . . ? C6 Ru1 C4 67.07(19) . . ? C5 Ru1 C4 37.26(18) . . ? C2 Ru1 C4 67.41(18) . . ? C3 Ru1 C4 37.12(18) . . ? C1 Ru1 C4 80.26(18) . . ? C6 Ru1 S2 119.14(13) . . ? C5 Ru1 S2 96.61(13) . . ? C2 Ru1 S2 162.42(13) . . ? C3 Ru1 S2 125.12(13) . . ? C1 Ru1 S2 155.54(13) . . ? C4 Ru1 S2 98.81(13) . . ? C6 Ru1 S3 98.41(14) . . ? C5 Ru1 S3 124.48(14) . . ? C2 Ru1 S3 118.86(13) . . ? C3 Ru1 S3 155.40(14) . . ? C1 Ru1 S3 95.35(13) . . ? C4 Ru1 S3 161.45(14) . . ? S2 Ru1 S3 77.71(4) . . ? C6 Ru1 S1 161.06(14) . . ? C5 Ru1 S1 158.15(14) . . ? C2 Ru1 S1 100.10(13) . . ? C3 Ru1 S1 99.12(13) . . ? C1 Ru1 S1 123.86(13) . . ? C4 Ru1 S1 122.11(14) . . ? S2 Ru1 S1 77.52(4) . . ? S3 Ru1 S1 75.31(4) . . ? C15 Ru2 C13 66.61(19) . . ? C15 Ru2 C16 37.77(18) . . ? C13 Ru2 C16 79.29(19) . . ? C15 Ru2 C14 37.06(18) . . ? C13 Ru2 C14 37.49(18) . . ? C16 Ru2 C14 67.91(18) . . ? C15 Ru2 C12 78.51(18) . . ? C13 Ru2 C12 37.13(17) . . ? C16 Ru2 C12 66.42(18) . . ? C14 Ru2 C12 67.36(17) . . ? C15 Ru2 C11 67.23(17) . . ? C13 Ru2 C11 67.16(18) . . ? C16 Ru2 C11 37.00(17) . . ? C14 Ru2 C11 80.18(17) . . ? C12 Ru2 C11 36.90(17) . . ? C15 Ru2 S3 149.07(13) . . ? C13 Ru2 S3 135.25(14) . . ? C16 Ru2 S3 115.56(13) . . ? C14 Ru2 S3 172.44(13) . . ? C12 Ru2 S3 107.31(13) . . ? C11 Ru2 S3 98.73(12) . . ? C15 Ru2 S2 92.18(13) . . ? C13 Ru2 S2 143.36(13) . . ? C16 Ru2 S2 102.48(13) . . ? C14 Ru2 S2 108.61(13) . . ? C12 Ru2 S2 168.87(13) . . ? C11 Ru2 S2 133.47(13) . . ? S3 Ru2 S2 77.62(4) . . ? C15 Ru2 S1 131.04(13) . . ? C13 Ru2 S1 94.04(14) . . ? C16 Ru2 S1 168.65(13) . . ? C14 Ru2 S1 101.22(13) . . ? C12 Ru2 S1 113.35(13) . . ? C11 Ru2 S1 147.53(13) . . ? S3 Ru2 S1 75.63(4) . . ? S2 Ru2 S1 77.36(4) . . ? C21 S1 Ru2 111.75(15) . . ? C21 S1 Ru1 108.83(15) . . ? Ru2 S1 Ru1 87.85(4) . . ? C27 S2 Ru1 115.34(16) . . ? C27 S2 Ru2 106.44(15) . . ? Ru1 S2 Ru2 88.45(4) . . ? C33 S3 Ru2 114.83(15) . . ? C33 S3 Ru1 114.19(16) . . ? Ru2 S3 Ru1 88.46(4) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C6 C1 C2 C3 1.0(7) . . . . ? C7 C1 C2 C3 179.8(5) . . . . ? Ru1 C1 C2 C3 54.2(4) . . . . ? C6 C1 C2 Ru1 -53.1(4) . . . . ? C7 C1 C2 Ru1 125.6(5) . . . . ? C1 C2 C3 C4 0.4(7) . . . . ? Ru1 C2 C3 C4 55.1(4) . . . . ? C1 C2 C3 Ru1 -54.7(4) . . . . ? C2 C3 C4 C5 -1.3(7) . . . . ? Ru1 C3 C4 C5 53.0(4) . . . . ? C2 C3 C4 C10 179.4(4) . . . . ? Ru1 C3 C4 C10 -126.3(5) . . . . ? C2 C3 C4 Ru1 -54.3(4) . . . . ? C3 C4 C5 C6 0.8(7) . . . . ? C10 C4 C5 C6 -179.9(4) . . . . ? Ru1 C4 C5 C6 54.0(4) . . . . ? C3 C4 C5 Ru1 -53.2(4) . . . . ? C10 C4 C5 Ru1 126.1(4) . . . . ? C4 C5 C6 C1 0.7(7) . . . . ? Ru1 C5 C6 C1 55.6(4) . . . . ? C4 C5 C6 Ru1 -54.9(4) . . . . ? C2 C1 C6 C5 -1.6(7) . . . . ? C7 C1 C6 C5 179.6(4) . . . . ? Ru1 C1 C6 C5 -55.4(4) . . . . ? C2 C1 C6 Ru1 53.8(4) . . . . ? C7 C1 C6 Ru1 -125.0(4) . . . . ? C2 C1 C7 C8 -19.1(7) . . . . ? C6 C1 C7 C8 159.7(5) . . . . ? Ru1 C1 C7 C8 73.2(6) . . . . ? C2 C1 C7 C9 105.0(6) . . . . ? C6 C1 C7 C9 -76.3(6) . . . . ? Ru1 C1 C7 C9 -162.7(4) . . . . ? C16 C11 C12 C13 1.0(7) . . . . ? C17 C11 C12 C13 179.0(4) . . . . ? Ru2 C11 C12 C13 -52.5(4) . . . . ? C16 C11 C12 Ru2 53.4(4) . . . . ? C17 C11 C12 Ru2 -128.6(4) . . . . ? C11 C12 C13 C14 -2.2(7) . . . . ? Ru2 C12 C13 C14 -55.5(4) . . . . ? C11 C12 C13 Ru2 53.3(4) . . . . ? C12 C13 C14 C15 2.2(7) . . . . ? Ru2 C13 C14 C15 -53.6(4) . . . . ? C12 C13 C14 C20 -179.8(5) . . . . ? Ru2 C13 C14 C20 124.5(4) . . . . ? C12 C13 C14 Ru2 55.8(4) . . . . ? C13 C14 C15 C16 -1.1(7) . . . . ? C20 C14 C15 C16 -179.1(5) . . . . ? Ru2 C14 C15 C16 -55.0(4) . . . . ? C13 C14 C15 Ru2 53.9(4) . . . . ? C20 C14 C15 Ru2 -124.1(5) . . . . ? C12 C11 C16 C15 0.2(7) . . . . ? C17 C11 C16 C15 -177.9(4) . . . . ? Ru2 C11 C16 C15 54.2(4) . . . . ? C12 C11 C16 Ru2 -54.0(4) . . . . ? C17 C11 C16 Ru2 127.9(4) . . . . ? C14 C15 C16 C11 -0.1(7) . . . . ? Ru2 C15 C16 C11 -55.5(4) . . . . ? C14 C15 C16 Ru2 55.4(4) . . . . ? C16 C11 C17 C18 -157.7(5) . . . . ? C12 C11 C17 C18 24.3(7) . . . . ? Ru2 C11 C17 C18 -69.3(6) . . . . ? C16 C11 C17 C19 79.3(6) . . . . ? C12 C11 C17 C19 -98.7(6) . . . . ? Ru2 C11 C17 C19 167.7(4) . . . . ? C26 C21 C22 C23 -1.6(7) . . . . ? S1 C21 C22 C23 175.2(4) . . . . ? C21 C22 C23 C24 -0.3(8) . . . . ? C21 C22 C23 Cl2 -179.7(4) . . . . ? C22 C23 C24 C25 1.6(8) . . . . ? Cl2 C23 C24 C25 -179.0(4) . . . . ? C23 C24 C25 C26 -1.1(8) . . . . ? C23 C24 C25 Cl3 -178.8(4) . . . . ? C24 C25 C26 C21 -0.7(8) . . . . ? Cl3 C25 C26 C21 177.0(4) . . . . ? C22 C21 C26 C25 2.1(7) . . . . ? S1 C21 C26 C25 -174.9(4) . . . . ? C32 C27 C28 C29 -0.4(7) . . . . ? S2 C27 C28 C29 179.0(4) . . . . ? C27 C28 C29 C30 -1.2(8) . . . . ? C27 C28 C29 Cl4 178.6(4) . . . . ? C28 C29 C30 C31 1.1(8) . . . . ? Cl4 C29 C30 C31 -178.7(4) . . . . ? C29 C30 C31 C32 0.7(8) . . . . ? C29 C30 C31 Cl5 179.6(4) . . . . ? C28 C27 C32 C31 2.1(7) . . . . ? S2 C27 C32 C31 -177.4(4) . . . . ? C30 C31 C32 C27 -2.2(8) . . . . ? Cl5 C31 C32 C27 178.8(4) . . . . ? C38 C33 C34 C35 1.6(7) . . . . ? S3 C33 C34 C35 177.6(4) . . . . ? C33 C34 C35 C36 -1.7(8) . . . . ? C33 C34 C35 Cl6 -179.4(4) . . . . ? C34 C35 C36 C37 0.6(8) . . . . ? Cl6 C35 C36 C37 178.3(4) . . . . ? C35 C36 C37 C38 0.5(8) . . . . ? C35 C36 C37 Cl7 -177.7(4) . . . . ? C36 C37 C38 C33 -0.5(8) . . . . ? Cl7 C37 C38 C33 177.7(4) . . . . ? C34 C33 C38 C37 -0.6(7) . . . . ? S3 C33 C38 C37 -176.9(4) . . . . ? C1 C6 Ru1 C5 -133.0(4) . . . . ? C5 C6 Ru1 C2 103.1(3) . . . . ? C1 C6 Ru1 C2 -29.9(3) . . . . ? C5 C6 Ru1 C3 65.8(3) . . . . ? C1 C6 Ru1 C3 -67.2(3) . . . . ? C5 C6 Ru1 C1 133.0(4) . . . . ? C5 C6 Ru1 C4 28.9(3) . . . . ? C1 C6 Ru1 C4 -104.1(3) . . . . ? C5 C6 Ru1 S2 -58.5(3) . . . . ? C1 C6 Ru1 S2 168.5(2) . . . . ? C5 C6 Ru1 S3 -139.1(3) . . . . ? C1 C6 Ru1 S3 87.9(3) . . . . ? C5 C6 Ru1 S1 151.9(3) . . . . ? C1 C6 Ru1 S1 18.9(6) . . . . ? C4 C5 Ru1 C6 132.7(4) . . . . ? C6 C5 Ru1 C2 -65.8(3) . . . . ? C4 C5 Ru1 C2 66.9(3) . . . . ? C6 C5 Ru1 C3 -103.1(3) . . . . ? C4 C5 Ru1 C3 29.6(3) . . . . ? C6 C5 Ru1 C1 -29.1(3) . . . . ? C4 C5 Ru1 C1 103.6(3) . . . . ? C6 C5 Ru1 C4 -132.7(4) . . . . ? C6 C5 Ru1 S2 131.4(3) . . . . ? C4 C5 Ru1 S2 -95.9(3) . . . . ? C6 C5 Ru1 S3 51.8(3) . . . . ? C4 C5 Ru1 S3 -175.5(2) . . . . ? C6 C5 Ru1 S1 -155.8(3) . . . . ? C4 C5 Ru1 S1 -23.1(5) . . . . ? C1 C2 Ru1 C6 30.8(3) . . . . ? C3 C2 Ru1 C6 -102.5(3) . . . . ? C1 C2 Ru1 C5 67.3(3) . . . . ? C3 C2 Ru1 C5 -65.9(3) . . . . ? C1 C2 Ru1 C3 133.3(4) . . . . ? C3 C2 Ru1 C1 -133.3(4) . . . . ? C1 C2 Ru1 C4 104.4(3) . . . . ? C3 C2 Ru1 C4 -28.8(3) . . . . ? C1 C2 Ru1 S2 144.6(4) . . . . ? C3 C2 Ru1 S2 11.3(6) . . . . ? C1 C2 Ru1 S3 -56.2(3) . . . . ? C3 C2 Ru1 S3 170.6(2) . . . . ? C1 C2 Ru1 S1 -134.9(3) . . . . ? C3 C2 Ru1 S1 91.9(3) . . . . ? C4 C3 Ru1 C6 -66.3(3) . . . . ? C2 C3 Ru1 C6 66.1(3) . . . . ? C4 C3 Ru1 C5 -29.7(3) . . . . ? C2 C3 Ru1 C5 102.7(3) . . . . ? C4 C3 Ru1 C2 -132.4(4) . . . . ? C4 C3 Ru1 C1 -104.2(3) . . . . ? C2 C3 Ru1 C1 28.2(3) . . . . ? C2 C3 Ru1 C4 132.4(4) . . . . ? C4 C3 Ru1 S2 51.7(3) . . . . ? C2 C3 Ru1 S2 -175.8(2) . . . . ? C4 C3 Ru1 S3 -152.6(3) . . . . ? C2 C3 Ru1 S3 -20.2(5) . . . . ? C4 C3 Ru1 S1 132.8(3) . . . . ? C2 C3 Ru1 S1 -94.7(3) . . . . ? C2 C1 Ru1 C6 -130.1(4) . . . . ? C7 C1 Ru1 C6 111.5(6) . . . . ? C2 C1 Ru1 C5 -101.8(3) . . . . ? C6 C1 Ru1 C5 28.3(3) . . . . ? C7 C1 Ru1 C5 139.8(5) . . . . ? C6 C1 Ru1 C2 130.1(4) . . . . ? C7 C1 Ru1 C2 -118.4(6) . . . . ? C2 C1 Ru1 C3 -28.7(3) . . . . ? C6 C1 Ru1 C3 101.4(3) . . . . ? C7 C1 Ru1 C3 -147.1(5) . . . . ? C2 C1 Ru1 C4 -65.1(3) . . . . ? C6 C1 Ru1 C4 65.0(3) . . . . ? C7 C1 Ru1 C4 176.4(5) . . . . ? C2 C1 Ru1 S2 -155.0(3) . . . . ? C6 C1 Ru1 S2 -24.9(5) . . . . ? C7 C1 Ru1 S2 86.6(6) . . . . ? C2 C1 Ru1 S3 133.1(3) . . . . ? C6 C1 Ru1 S3 -96.8(3) . . . . ? C7 C1 Ru1 S3 14.6(5) . . . . ? C2 C1 Ru1 S1 57.2(3) . . . . ? C6 C1 Ru1 S1 -172.7(2) . . . . ? C7 C1 Ru1 S1 -61.3(5) . . . . ? C3 C4 Ru1 C6 102.5(3) . . . . ? C5 C4 Ru1 C6 -28.7(3) . . . . ? C10 C4 Ru1 C6 -141.8(5) . . . . ? C3 C4 Ru1 C5 131.2(4) . . . . ? C10 C4 Ru1 C5 -113.1(6) . . . . ? C3 C4 Ru1 C2 29.2(3) . . . . ? C5 C4 Ru1 C2 -102.0(3) . . . . ? C10 C4 Ru1 C2 144.9(5) . . . . ? C5 C4 Ru1 C3 -131.2(4) . . . . ? C10 C4 Ru1 C3 115.7(6) . . . . ? C3 C4 Ru1 C1 65.3(3) . . . . ? C5 C4 Ru1 C1 -65.9(3) . . . . ? C10 C4 Ru1 C1 -179.0(5) . . . . ? C3 C4 Ru1 S2 -139.5(3) . . . . ? C5 C4 Ru1 S2 89.3(3) . . . . ? C10 C4 Ru1 S2 -23.8(5) . . . . ? C3 C4 Ru1 S3 143.0(4) . . . . ? C5 C4 Ru1 S3 11.8(6) . . . . ? C10 C4 Ru1 S3 -101.4(6) . . . . ? C3 C4 Ru1 S1 -58.7(3) . . . . ? C5 C4 Ru1 S1 170.1(2) . . . . ? C10 C4 Ru1 S1 57.0(5) . . . . ? C14 C15 Ru2 C13 -30.5(3) . . . . ? C16 C15 Ru2 C13 103.2(3) . . . . ? C14 C15 Ru2 C16 -133.7(4) . . . . ? C16 C15 Ru2 C14 133.7(4) . . . . ? C14 C15 Ru2 C12 -67.5(3) . . . . ? C16 C15 Ru2 C12 66.2(3) . . . . ? C14 C15 Ru2 C11 -104.4(3) . . . . ? C16 C15 Ru2 C11 29.2(3) . . . . ? C14 C15 Ru2 S3 -172.1(2) . . . . ? C16 C15 Ru2 S3 -38.4(4) . . . . ? C14 C15 Ru2 S2 118.6(3) . . . . ? C16 C15 Ru2 S2 -107.7(3) . . . . ? C14 C15 Ru2 S1 43.6(3) . . . . ? C16 C15 Ru2 S1 177.2(2) . . . . ? C12 C13 Ru2 C15 -102.2(3) . . . . ? C14 C13 Ru2 C15 30.2(3) . . . . ? C12 C13 Ru2 C16 -64.9(3) . . . . ? C14 C13 Ru2 C16 67.5(3) . . . . ? C12 C13 Ru2 C14 -132.4(4) . . . . ? C14 C13 Ru2 C12 132.4(4) . . . . ? C12 C13 Ru2 C11 -28.2(3) . . . . ? C14 C13 Ru2 C11 104.2(3) . . . . ? C12 C13 Ru2 S3 50.8(4) . . . . ? C14 C13 Ru2 S3 -176.8(2) . . . . ? C12 C13 Ru2 S2 -161.4(2) . . . . ? C14 C13 Ru2 S2 -29.0(4) . . . . ? C12 C13 Ru2 S1 124.4(3) . . . . ? C14 C13 Ru2 S1 -103.2(3) . . . . ? C11 C16 Ru2 C15 131.5(4) . . . . ? C11 C16 Ru2 C13 66.1(3) . . . . ? C15 C16 Ru2 C13 -65.4(3) . . . . ? C11 C16 Ru2 C14 103.5(3) . . . . ? C15 C16 Ru2 C14 -28.1(3) . . . . ? C11 C16 Ru2 C12 29.5(3) . . . . ? C15 C16 Ru2 C12 -102.0(3) . . . . ? C15 C16 Ru2 C11 -131.5(4) . . . . ? C11 C16 Ru2 S3 -69.2(3) . . . . ? C15 C16 Ru2 S3 159.3(2) . . . . ? C11 C16 Ru2 S2 -151.3(3) . . . . ? C15 C16 Ru2 S2 77.2(3) . . . . ? C11 C16 Ru2 S1 120.8(6) . . . . ? C15 C16 Ru2 S1 -10.7(9) . . . . ? C13 C14 Ru2 C15 -130.1(4) . . . . ? C20 C14 Ru2 C15 115.9(6) . . . . ? C15 C14 Ru2 C13 130.1(4) . . . . ? C20 C14 Ru2 C13 -114.0(6) . . . . ? C15 C14 Ru2 C16 28.6(3) . . . . ? C13 C14 Ru2 C16 -101.5(3) . . . . ? C20 C14 Ru2 C16 144.5(5) . . . . ? C15 C14 Ru2 C12 101.2(3) . . . . ? C13 C14 Ru2 C12 -28.9(3) . . . . ? C20 C14 Ru2 C12 -142.9(5) . . . . ? C15 C14 Ru2 C11 65.0(3) . . . . ? C13 C14 Ru2 C11 -65.1(3) . . . . ? C20 C14 Ru2 C11 -179.1(5) . . . . ? C15 C14 Ru2 S2 -67.7(3) . . . . ? C13 C14 Ru2 S2 162.2(3) . . . . ? C20 C14 Ru2 S2 48.2(5) . . . . ? C15 C14 Ru2 S1 -148.0(3) . . . . ? C13 C14 Ru2 S1 81.9(3) . . . . ? C20 C14 Ru2 S1 -32.1(5) . . . . ? C13 C12 Ru2 C15 66.2(3) . . . . ? C11 C12 Ru2 C15 -67.2(3) . . . . ? C11 C12 Ru2 C13 -133.5(4) . . . . ? C13 C12 Ru2 C16 103.9(3) . . . . ? C11 C12 Ru2 C16 -29.6(3) . . . . ? C13 C12 Ru2 C14 29.1(3) . . . . ? C11 C12 Ru2 C14 -104.3(3) . . . . ? C13 C12 Ru2 C11 133.5(4) . . . . ? C13 C12 Ru2 S3 -145.2(3) . . . . ? C11 C12 Ru2 S3 81.4(3) . . . . ? C13 C12 Ru2 S2 100.0(7) . . . . ? C11 C12 Ru2 S2 -33.5(8) . . . . ? C13 C12 Ru2 S1 -63.7(3) . . . . ? C11 C12 Ru2 S1 162.8(2) . . . . ? C16 C11 Ru2 C15 -29.8(3) . . . . ? C12 C11 Ru2 C15 101.5(3) . . . . ? C17 C11 Ru2 C15 -141.1(5) . . . . ? C16 C11 Ru2 C13 -102.9(3) . . . . ? C12 C11 Ru2 C13 28.4(3) . . . . ? C17 C11 Ru2 C13 145.8(5) . . . . ? C12 C11 Ru2 C16 131.3(4) . . . . ? C17 C11 Ru2 C16 -111.3(6) . . . . ? C16 C11 Ru2 C14 -66.1(3) . . . . ? C12 C11 Ru2 C14 65.2(3) . . . . ? C17 C11 Ru2 C14 -177.5(5) . . . . ? C16 C11 Ru2 C12 -131.3(4) . . . . ? C17 C11 Ru2 C12 117.4(6) . . . . ? C16 C11 Ru2 S3 121.4(3) . . . . ? C12 C11 Ru2 S3 -107.3(3) . . . . ? C17 C11 Ru2 S3 10.1(5) . . . . ? C16 C11 Ru2 S2 40.2(3) . . . . ? C12 C11 Ru2 S2 171.6(2) . . . . ? C17 C11 Ru2 S2 -71.1(5) . . . . ? C16 C11 Ru2 S1 -161.6(2) . . . . ? C12 C11 Ru2 S1 -30.3(4) . . . . ? C17 C11 Ru2 S1 87.1(5) . . . . ? C22 C21 S1 Ru2 -0.9(4) . . . . ? C26 C21 S1 Ru2 176.0(3) . . . . ? C22 C21 S1 Ru1 94.5(4) . . . . ? C26 C21 S1 Ru1 -88.7(4) . . . . ? C15 Ru2 S1 C21 -130.0(2) . . . . ? C13 Ru2 S1 C21 -67.8(2) . . . . ? C16 Ru2 S1 C21 -121.3(7) . . . . ? C14 Ru2 S1 C21 -104.9(2) . . . . ? C12 Ru2 S1 C21 -34.9(2) . . . . ? C11 Ru2 S1 C21 -15.6(3) . . . . ? S3 Ru2 S1 C21 68.02(16) . . . . ? S2 Ru2 S1 C21 148.27(16) . . . . ? C15 Ru2 S1 Ru1 120.59(18) . . . . ? C13 Ru2 S1 Ru1 -177.21(13) . . . . ? C16 Ru2 S1 Ru1 129.3(7) . . . . ? C14 Ru2 S1 Ru1 145.63(13) . . . . ? C12 Ru2 S1 Ru1 -144.35(14) . . . . ? C11 Ru2 S1 Ru1 -125.1(2) . . . . ? S3 Ru2 S1 Ru1 -41.41(4) . . . . ? S2 Ru2 S1 Ru1 38.84(4) . . . . ? C6 Ru1 S1 C21 1.7(4) . . . . ? C5 Ru1 S1 C21 132.2(4) . . . . ? C2 Ru1 S1 C21 46.4(2) . . . . ? C3 Ru1 S1 C21 84.5(2) . . . . ? C1 Ru1 S1 C21 15.6(2) . . . . ? C4 Ru1 S1 C21 116.0(2) . . . . ? S2 Ru1 S1 C21 -151.37(16) . . . . ? S3 Ru1 S1 C21 -71.00(16) . . . . ? C6 Ru1 S1 Ru2 113.9(4) . . . . ? C5 Ru1 S1 Ru2 -115.5(3) . . . . ? C2 Ru1 S1 Ru2 158.65(13) . . . . ? C3 Ru1 S1 Ru2 -163.25(14) . . . . ? C1 Ru1 S1 Ru2 127.84(15) . . . . ? C4 Ru1 S1 Ru2 -131.76(15) . . . . ? S2 Ru1 S1 Ru2 -39.11(4) . . . . ? S3 Ru1 S1 Ru2 41.26(4) . . . . ? C28 C27 S2 Ru1 12.4(5) . . . . ? C32 C27 S2 Ru1 -168.2(3) . . . . ? C28 C27 S2 Ru2 -83.8(4) . . . . ? C32 C27 S2 Ru2 95.6(4) . . . . ? C6 Ru1 S2 C27 121.3(2) . . . . ? C5 Ru1 S2 C27 90.3(2) . . . . ? C2 Ru1 S2 C27 15.7(5) . . . . ? C3 Ru1 S2 C27 24.1(2) . . . . ? C1 Ru1 S2 C27 138.6(4) . . . . ? C4 Ru1 S2 C27 52.7(2) . . . . ? S3 Ru1 S2 C27 -145.79(17) . . . . ? S1 Ru1 S2 C27 -68.35(17) . . . . ? C6 Ru1 S2 Ru2 -131.17(15) . . . . ? C5 Ru1 S2 Ru2 -162.22(14) . . . . ? C2 Ru1 S2 Ru2 123.2(4) . . . . ? C3 Ru1 S2 Ru2 131.58(16) . . . . ? C1 Ru1 S2 Ru2 -113.9(3) . . . . ? C4 Ru1 S2 Ru2 160.23(14) . . . . ? S3 Ru1 S2 Ru2 -38.31(4) . . . . ? S1 Ru1 S2 Ru2 39.13(4) . . . . ? C15 Ru2 S2 C27 -55.0(2) . . . . ? C13 Ru2 S2 C27 -2.9(3) . . . . ? C16 Ru2 S2 C27 -91.7(2) . . . . ? C14 Ru2 S2 C27 -21.0(2) . . . . ? C12 Ru2 S2 C27 -87.9(7) . . . . ? C11 Ru2 S2 C27 -115.1(2) . . . . ? S3 Ru2 S2 C27 154.52(17) . . . . ? S1 Ru2 S2 C27 76.71(16) . . . . ? C15 Ru2 S2 Ru1 -170.96(13) . . . . ? C13 Ru2 S2 Ru1 -118.9(2) . . . . ? C16 Ru2 S2 Ru1 152.34(13) . . . . ? C14 Ru2 S2 Ru1 -137.04(14) . . . . ? C12 Ru2 S2 Ru1 156.1(6) . . . . ? C11 Ru2 S2 Ru1 128.87(16) . . . . ? S3 Ru2 S2 Ru1 38.52(4) . . . . ? S1 Ru2 S2 Ru1 -39.29(4) . . . . ? C34 C33 S3 Ru2 -28.4(5) . . . . ? C38 C33 S3 Ru2 147.8(3) . . . . ? C34 C33 S3 Ru1 71.7(4) . . . . ? C38 C33 S3 Ru1 -112.1(3) . . . . ? C15 Ru2 S3 C33 4.7(3) . . . . ? C13 Ru2 S3 C33 -121.2(3) . . . . ? C16 Ru2 S3 C33 -20.3(2) . . . . ? C12 Ru2 S3 C33 -91.9(2) . . . . ? C11 Ru2 S3 C33 -55.0(2) . . . . ? S2 Ru2 S3 C33 77.77(17) . . . . ? S1 Ru2 S3 C33 157.69(17) . . . . ? C15 Ru2 S3 Ru1 -111.4(3) . . . . ? C13 Ru2 S3 Ru1 122.71(19) . . . . ? C16 Ru2 S3 Ru1 -136.35(14) . . . . ? C12 Ru2 S3 Ru1 152.04(13) . . . . ? C11 Ru2 S3 Ru1 -171.04(13) . . . . ? S2 Ru2 S3 Ru1 -38.28(4) . . . . ? S1 Ru2 S3 Ru1 41.63(4) . . . . ? C6 Ru1 S3 C33 40.0(2) . . . . ? C5 Ru1 S3 C33 11.5(2) . . . . ? C2 Ru1 S3 C33 108.2(2) . . . . ? C3 Ru1 S3 C33 122.1(4) . . . . ? C1 Ru1 S3 C33 78.2(2) . . . . ? C4 Ru1 S3 C33 2.9(4) . . . . ? S2 Ru1 S3 C33 -78.08(17) . . . . ? S1 Ru1 S3 C33 -158.20(17) . . . . ? C6 Ru1 S3 Ru2 156.69(14) . . . . ? C5 Ru1 S3 Ru2 128.17(15) . . . . ? C2 Ru1 S3 Ru2 -135.15(15) . . . . ? C3 Ru1 S3 Ru2 -121.3(3) . . . . ? C1 Ru1 S3 Ru2 -165.20(13) . . . . ? C4 Ru1 S3 Ru2 119.6(4) . . . . ? S2 Ru1 S3 Ru2 38.56(4) . . . . ? S1 Ru1 S3 Ru2 -41.56(4) . . . . ? _diffrn_measured_fraction_theta_max 0.992 _diffrn_reflns_theta_full 29.26 _diffrn_measured_fraction_theta_full 0.992 _refine_diff_density_max 1.374 _refine_diff_density_min -1.214 _refine_diff_density_rms 0.131 _database_code_depnum_ccdc_archive 'CCDC 927647'