# Supplementary Material (ESI) for Dalton Transactions # This journal is (c) The Royal Society of Chemistry 2008 data_global _journal_name_full 'Dalton Trans.' _journal_coden_Cambridge 0222 _journal_volume ? _journal_page_first ? _journal_year ? _publ_contact_author_name 'G Hogarth' _publ_contact_author_email G.HOGARTH@UCL.AC.UK _publ_section_title ; Reactivity of triruthenium thiophyne and furyne clusters: Competitive S-C and P-C bond cleavage reactions and the generation of highly unsymmetrical alkyne ligands ; loop_ _publ_author_name 'G Hogarth' 'Noorjahan Begum' 'Mohammad R. Hassan' 'Shariff E Kabir' 'Ebbe Nordlander' ; D.A.Tocher ; 'Md Nazim Uddin' # Attachment 'uddincommcombined.CIF' data_str0535 _database_code_depnum_ccdc_archive 'CCDC 684191' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C44 H31 Br2 Cl3 O9 P3 Ru3' _chemical_formula_weight 1365.98 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' 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' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Br Br -0.2901 2.4595 '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 P2(1)/n 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 18.4093(14) _cell_length_b 11.1295(9) _cell_length_c 25.182(2) _cell_angle_alpha 90.00 _cell_angle_beta 109.2910(10) _cell_angle_gamma 90.00 _cell_volume 4869.8(7) _cell_formula_units_Z 4 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description plate _exptl_crystal_colour yellow _exptl_crystal_size_max 0.28 _exptl_crystal_size_mid 0.24 _exptl_crystal_size_min 0.06 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.863 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2660 _exptl_absorpt_coefficient_mu 2.875 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.4999 _exptl_absorpt_correction_T_max 0.8464 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(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 CCD diffractometer' _diffrn_measurement_method '\w rotation with narrow frames' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 41071 _diffrn_reflns_av_R_equivalents 0.0450 _diffrn_reflns_av_sigmaI/netI 0.0478 _diffrn_reflns_limit_h_min -23 _diffrn_reflns_limit_h_max 23 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -32 _diffrn_reflns_limit_l_max 33 _diffrn_reflns_theta_min 2.52 _diffrn_reflns_theta_max 28.30 _reflns_number_total 11631 _reflns_number_gt 9271 _reflns_threshold_expression I>2\s(I) _computing_data_collection 'Bruker SMART' _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 ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0550P)^2^+12.0281P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 11631 _refine_ls_number_parameters 590 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0591 _refine_ls_R_factor_gt 0.0442 _refine_ls_wR_factor_ref 0.1159 _refine_ls_wR_factor_gt 0.1082 _refine_ls_goodness_of_fit_ref 1.010 _refine_ls_restrained_S_all 1.010 _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 Ru1 Ru 0.77616(2) 1.03976(3) 0.016648(14) 0.02468(9) Uani 1 1 d . . . Ru2 Ru 0.910480(19) 0.98297(3) 0.170227(14) 0.02109(9) Uani 1 1 d . . . Ru3 Ru 0.90783(2) 0.76762(3) 0.102141(14) 0.02284(9) Uani 1 1 d . . . H1 H 0.881(3) 0.834(5) 0.157(2) 0.055(17) Uiso 1 1 d . . . Br1 Br 0.78145(3) 1.03823(5) -0.08604(2) 0.03877(13) Uani 1 1 d . . . Br2 Br 0.77821(3) 0.81003(4) 0.020993(19) 0.03206(12) Uani 1 1 d . . . P1 P 1.04079(6) 0.93986(10) 0.22812(5) 0.0232(2) Uani 1 1 d . . . P2 P 1.01802(6) 0.70256(10) 0.16915(5) 0.0240(2) Uani 1 1 d . . . P3 P 0.78358(7) 1.02789(11) 0.10987(5) 0.0249(2) Uani 1 1 d . . . C1 C 0.7865(3) 1.2059(5) 0.0179(2) 0.0366(11) Uani 1 1 d . . . C2 C 0.6635(3) 1.0440(5) -0.0147(2) 0.0351(11) Uani 1 1 d . . . C3 C 0.8745(3) 1.0019(4) 0.23243(19) 0.0298(10) Uani 1 1 d . . . C4 C 0.9355(3) 1.1485(4) 0.17002(19) 0.0298(10) Uani 1 1 d . . . C5 C 0.8597(3) 0.6144(5) 0.1048(2) 0.0354(11) Uani 1 1 d . . . C6 C 0.9458(3) 0.7142(4) 0.0452(2) 0.0313(10) Uani 1 1 d . . . O1 O 0.7974(3) 1.3062(4) 0.01877(19) 0.0560(11) Uani 1 1 d . . . O2 O 0.5991(2) 1.0488(4) -0.03355(17) 0.0512(10) Uani 1 1 d . . . O3 O 0.8514(2) 1.0197(3) 0.26841(16) 0.0445(9) Uani 1 1 d . . . O4 O 0.9507(2) 1.2464(3) 0.16838(17) 0.0483(10) Uani 1 1 d . . . O5 O 0.8284(3) 0.5258(4) 0.10283(18) 0.0550(11) Uani 1 1 d . . . O6 O 0.9708(2) 0.6840(3) 0.01176(15) 0.0429(9) Uani 1 1 d . . . O7 O 1.01976(17) 0.9743(3) 0.10002(12) 0.0249(6) Uani 1 1 d . . . C10 C 0.9393(2) 0.9506(4) 0.09347(18) 0.0233(9) Uani 1 1 d . . . C11 C 0.8955(2) 1.0293(4) 0.04934(17) 0.0245(9) Uani 1 1 d . . . C12 C 0.9495(3) 1.0988(4) 0.03378(19) 0.0285(10) Uani 1 1 d . . . H12A H 0.9375 1.1612 0.0065 0.034 Uiso 1 1 calc R . . C13 C 1.0211(3) 1.0614(4) 0.06428(19) 0.0276(9) Uani 1 1 d . . . H13A H 1.0669 1.0937 0.0606 0.033 Uiso 1 1 calc R . . O8 O 0.6413(2) 0.9294(4) 0.08380(17) 0.0481(10) Uani 1 1 d . . . C14 C 0.7159(3) 0.9204(4) 0.1207(2) 0.0320(10) Uani 1 1 d . . . C15 C 0.7219(3) 0.8269(5) 0.1550(3) 0.0462(13) Uani 1 1 d . . . H15A H 0.7668 0.8013 0.1841 0.055 Uiso 1 1 calc R . . C16 C 0.6014(4) 0.8362(6) 0.0966(3) 0.0551(16) Uani 1 1 d . . . H16A H 0.5485 0.8200 0.0774 0.066 Uiso 1 1 calc R . . C17 C 0.6455(4) 0.7719(6) 0.1388(3) 0.0513(15) Uani 1 1 d . . . H17A H 0.6308 0.7036 0.1554 0.062 Uiso 1 1 calc R . . O9 O 0.7841(3) 1.2121(5) 0.1833(2) 0.0854(18) Uani 1 1 d . . . C18 C 0.7478(3) 1.1633(5) 0.13221(19) 0.0311(10) Uani 1 1 d . . . C19 C 0.6893(5) 1.2398(8) 0.1063(4) 0.099(4) Uani 1 1 d . . . H19A H 0.6549 1.2328 0.0688 0.119 Uiso 1 1 calc R . . C20 C 0.7461(4) 1.3159(6) 0.1866(4) 0.081(3) Uani 1 1 d . . . H20A H 0.7623 1.3698 0.2175 0.097 Uiso 1 1 calc R . . C21 C 0.6887(4) 1.3317(6) 0.1450(3) 0.0623(19) Uani 1 1 d . . . H21A H 0.6514 1.3934 0.1399 0.075 Uiso 1 1 calc R . . C22 C 1.0866(2) 0.8217(4) 0.19955(18) 0.0246(9) Uani 1 1 d . . . H22A H 1.1056 0.8561 0.1703 0.030 Uiso 1 1 calc R . . H22B H 1.1311 0.7885 0.2299 0.030 Uiso 1 1 calc R . . C31 C 1.1071(3) 1.0663(4) 0.23805(19) 0.0274(9) Uani 1 1 d . . . C32 C 1.1547(3) 1.0832(4) 0.2057(2) 0.0307(10) Uani 1 1 d . . . H32A H 1.1555 1.0253 0.1782 0.037 Uiso 1 1 calc R . . C33 C 1.2010(3) 1.1850(5) 0.2138(2) 0.0408(12) Uani 1 1 d . . . H33A H 1.2335 1.1966 0.1917 0.049 Uiso 1 1 calc R . . C34 C 1.1999(3) 1.2690(5) 0.2539(3) 0.0479(15) Uani 1 1 d . . . H34A H 1.2311 1.3389 0.2590 0.057 Uiso 1 1 calc R . . C35 C 1.1543(3) 1.2518(5) 0.2859(3) 0.0496(15) Uani 1 1 d . . . H35A H 1.1547 1.3092 0.3139 0.060 Uiso 1 1 calc R . . C36 C 1.1072(3) 1.1524(5) 0.2784(2) 0.0403(12) Uani 1 1 d . . . H36A H 1.0749 1.1425 0.3008 0.048 Uiso 1 1 calc R . . C41 C 1.0601(3) 0.8846(4) 0.30005(18) 0.0293(10) Uani 1 1 d . . . C42 C 1.1363(3) 0.8797(5) 0.3363(2) 0.0412(12) Uani 1 1 d . . . H42A H 1.1765 0.9123 0.3249 0.049 Uiso 1 1 calc R . . C43 C 1.1530(3) 0.8275(6) 0.3888(2) 0.0538(16) Uani 1 1 d . . . H43A H 1.2049 0.8243 0.4132 0.065 Uiso 1 1 calc R . . C44 C 1.0962(3) 0.7804(6) 0.4062(2) 0.0511(15) Uani 1 1 d . . . H44A H 1.1085 0.7447 0.4423 0.061 Uiso 1 1 calc R . . C45 C 1.0210(3) 0.7851(5) 0.3710(2) 0.0410(12) Uani 1 1 d . . . H45A H 0.9813 0.7524 0.3830 0.049 Uiso 1 1 calc R . . C46 C 1.0027(3) 0.8373(4) 0.3181(2) 0.0330(10) Uani 1 1 d . . . H46A H 0.9506 0.8405 0.2942 0.040 Uiso 1 1 calc R . . C51 C 1.0737(3) 0.5962(4) 0.14342(19) 0.0280(9) Uani 1 1 d . . . C52 C 1.1317(3) 0.6327(5) 0.1236(2) 0.0394(12) Uani 1 1 d . . . H52A H 1.1464 0.7149 0.1257 0.047 Uiso 1 1 calc R . . C53 C 1.1687(3) 0.5488(6) 0.1006(3) 0.0506(15) Uani 1 1 d . . . H53A H 1.2091 0.5731 0.0873 0.061 Uiso 1 1 calc R . . C54 C 1.1462(3) 0.4290(6) 0.0972(3) 0.0529(16) Uani 1 1 d . . . H54A H 1.1713 0.3716 0.0814 0.063 Uiso 1 1 calc R . . C55 C 1.0883(3) 0.3930(5) 0.1162(2) 0.0460(14) Uani 1 1 d . . . H55A H 1.0732 0.3110 0.1135 0.055 Uiso 1 1 calc R . . C56 C 1.0517(3) 0.4756(4) 0.1396(2) 0.0373(11) Uani 1 1 d . . . H56A H 1.0116 0.4504 0.1530 0.045 Uiso 1 1 calc R . . C61 C 1.0066(3) 0.6240(4) 0.22944(19) 0.0298(10) Uani 1 1 d . . . C62 C 0.9365(3) 0.6026(5) 0.2362(2) 0.0383(12) Uani 1 1 d . . . H62A H 0.8909 0.6313 0.2087 0.046 Uiso 1 1 calc R . . C63 C 0.9312(4) 0.5398(6) 0.2827(3) 0.0545(16) Uani 1 1 d . . . H63A H 0.8824 0.5248 0.2866 0.065 Uiso 1 1 calc R . . C64 C 0.9981(4) 0.4994(6) 0.3232(3) 0.0552(17) Uani 1 1 d . . . H64A H 0.9951 0.4565 0.3550 0.066 Uiso 1 1 calc R . . C65 C 1.0679(3) 0.5213(5) 0.3174(2) 0.0428(13) Uani 1 1 d . . . H65A H 1.1134 0.4946 0.3456 0.051 Uiso 1 1 calc R . . C66 C 1.0732(3) 0.5819(4) 0.2710(2) 0.0342(11) Uani 1 1 d . . . H66A H 1.1222 0.5952 0.2672 0.041 Uiso 1 1 calc R . . Cl1 Cl 0.3442(2) 0.4954(3) -0.01187(16) 0.1411(12) Uani 1 1 d . . . Cl2 Cl 0.3860(3) 0.6677(4) 0.07683(14) 0.190(2) Uani 1 1 d . . . Cl3A Cl 0.4715(4) 0.6520(7) 0.0014(3) 0.213(3) Uani 0.75 1 d P . . Cl3B Cl 0.5061(6) 0.5533(13) 0.0582(10) 0.243(13) Uani 0.25 1 d P . . C70 C 0.4191(8) 0.5682(14) 0.0348(8) 0.175(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 Ru1 0.02157(18) 0.03086(19) 0.01997(17) -0.00090(14) 0.00464(13) 0.00312(14) Ru2 0.02133(17) 0.02228(17) 0.01862(16) -0.00070(12) 0.00520(13) -0.00202(13) Ru3 0.02252(17) 0.02257(17) 0.02129(17) -0.00187(13) 0.00434(13) -0.00272(13) Br1 0.0312(3) 0.0615(3) 0.0217(2) 0.0027(2) 0.00616(19) 0.0102(2) Br2 0.0278(2) 0.0329(2) 0.0281(2) -0.00581(18) -0.00073(18) -0.00196(18) P1 0.0225(5) 0.0239(5) 0.0205(5) 0.0001(4) 0.0034(4) -0.0022(4) P2 0.0239(6) 0.0216(5) 0.0246(5) 0.0004(4) 0.0054(4) -0.0018(4) P3 0.0213(5) 0.0305(6) 0.0221(5) -0.0015(4) 0.0063(4) -0.0005(4) C1 0.030(3) 0.046(3) 0.036(3) 0.001(2) 0.014(2) 0.006(2) C2 0.033(3) 0.044(3) 0.028(2) -0.004(2) 0.011(2) 0.004(2) C3 0.033(2) 0.027(2) 0.026(2) -0.0003(18) 0.007(2) -0.0025(19) C4 0.029(2) 0.031(3) 0.026(2) 0.0007(18) 0.0045(19) 0.0007(19) C5 0.037(3) 0.035(3) 0.030(2) -0.004(2) 0.007(2) -0.006(2) C6 0.035(3) 0.026(2) 0.030(2) -0.0030(19) 0.005(2) -0.0035(19) O1 0.067(3) 0.033(2) 0.075(3) 0.001(2) 0.033(2) 0.0000(19) O2 0.026(2) 0.073(3) 0.048(2) -0.001(2) 0.0040(17) 0.0051(18) O3 0.061(3) 0.042(2) 0.041(2) 0.0002(17) 0.032(2) 0.0083(18) O4 0.055(2) 0.030(2) 0.053(2) 0.0056(17) 0.0082(19) -0.0077(17) O5 0.065(3) 0.040(2) 0.055(3) -0.0022(19) 0.013(2) -0.024(2) O6 0.050(2) 0.048(2) 0.0343(19) -0.0075(17) 0.0190(18) -0.0060(18) O7 0.0214(15) 0.0286(16) 0.0233(15) 0.0002(12) 0.0053(12) -0.0018(12) C10 0.017(2) 0.029(2) 0.023(2) -0.0017(17) 0.0046(16) -0.0025(16) C11 0.025(2) 0.031(2) 0.0179(19) -0.0063(17) 0.0066(17) 0.0019(17) C12 0.029(2) 0.030(2) 0.029(2) 0.0079(18) 0.0139(19) 0.0020(18) C13 0.027(2) 0.028(2) 0.029(2) -0.0004(18) 0.0117(19) -0.0031(18) O8 0.0271(19) 0.061(3) 0.051(2) 0.002(2) 0.0069(17) -0.0046(17) C14 0.025(2) 0.037(3) 0.034(2) -0.005(2) 0.0091(19) -0.0029(19) C15 0.040(3) 0.050(3) 0.052(3) 0.010(3) 0.021(3) -0.001(3) C16 0.037(3) 0.060(4) 0.074(4) -0.011(3) 0.025(3) -0.016(3) C17 0.050(4) 0.046(3) 0.067(4) 0.004(3) 0.031(3) -0.012(3) O9 0.076(3) 0.076(3) 0.076(3) -0.036(3) -0.013(3) 0.031(3) C18 0.031(2) 0.040(3) 0.024(2) -0.0028(19) 0.0114(19) 0.002(2) C19 0.083(6) 0.115(7) 0.072(5) -0.046(5) -0.013(4) 0.050(5) C20 0.074(5) 0.055(4) 0.093(6) -0.041(4) 0.001(4) 0.025(4) C21 0.058(4) 0.065(4) 0.063(4) -0.022(3) 0.019(3) 0.025(3) C22 0.022(2) 0.024(2) 0.025(2) 0.0000(17) 0.0023(17) -0.0001(16) C31 0.023(2) 0.024(2) 0.029(2) 0.0006(17) 0.0007(18) -0.0010(17) C32 0.028(2) 0.028(2) 0.032(2) 0.0025(19) 0.0043(19) -0.0022(18) C33 0.025(2) 0.038(3) 0.056(3) 0.010(2) 0.008(2) -0.003(2) C34 0.030(3) 0.031(3) 0.071(4) 0.003(3) 0.001(3) -0.006(2) C35 0.041(3) 0.036(3) 0.059(4) -0.021(3) 0.001(3) 0.000(2) C36 0.038(3) 0.039(3) 0.041(3) -0.010(2) 0.009(2) -0.004(2) C41 0.030(2) 0.031(2) 0.023(2) 0.0028(18) 0.0030(18) -0.0001(18) C42 0.029(3) 0.058(3) 0.030(3) 0.011(2) 0.001(2) -0.002(2) C43 0.035(3) 0.081(4) 0.036(3) 0.017(3) -0.002(2) 0.000(3) C44 0.051(4) 0.067(4) 0.029(3) 0.016(3) 0.006(3) 0.003(3) C45 0.040(3) 0.048(3) 0.033(3) 0.009(2) 0.010(2) 0.001(2) C46 0.032(3) 0.035(3) 0.030(2) 0.004(2) 0.007(2) -0.003(2) C51 0.025(2) 0.029(2) 0.025(2) -0.0035(18) 0.0016(18) 0.0034(18) C52 0.031(3) 0.043(3) 0.042(3) -0.009(2) 0.008(2) -0.003(2) C53 0.031(3) 0.065(4) 0.055(4) -0.015(3) 0.014(3) 0.004(3) C54 0.041(3) 0.059(4) 0.050(3) -0.019(3) 0.003(3) 0.015(3) C55 0.050(3) 0.035(3) 0.046(3) -0.012(2) 0.006(3) 0.004(2) C56 0.042(3) 0.032(3) 0.037(3) -0.003(2) 0.012(2) 0.000(2) C61 0.036(3) 0.024(2) 0.029(2) 0.0028(18) 0.009(2) 0.0001(19) C62 0.037(3) 0.039(3) 0.035(3) 0.008(2) 0.007(2) -0.012(2) C63 0.050(4) 0.064(4) 0.047(3) 0.010(3) 0.013(3) -0.025(3) C64 0.068(4) 0.055(4) 0.037(3) 0.018(3) 0.010(3) -0.014(3) C65 0.051(3) 0.037(3) 0.033(3) 0.010(2) 0.004(2) 0.003(2) C66 0.038(3) 0.029(2) 0.031(2) 0.0011(19) 0.005(2) 0.002(2) Cl1 0.115(2) 0.131(3) 0.153(3) 0.020(2) 0.012(2) -0.0157(19) Cl2 0.270(5) 0.188(4) 0.082(2) 0.021(2) 0.017(3) -0.056(4) Cl3A 0.192(6) 0.226(7) 0.245(8) -0.056(6) 0.106(6) -0.067(5) Cl3B 0.063(6) 0.146(11) 0.42(3) 0.182(16) -0.049(11) -0.046(7) C70 0.124(11) 0.151(12) 0.255(19) -0.115(13) 0.068(12) -0.056(9) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ru1 C1 1.858(6) . ? Ru1 C2 1.960(5) . ? Ru1 C11 2.079(4) . ? Ru1 P3 2.3098(12) . ? Ru1 Br2 2.5588(6) . ? Ru1 Br1 2.6197(6) . ? Ru2 H1 1.74(6) . ? Ru2 C4 1.899(5) . ? Ru2 C3 1.903(5) . ? Ru2 C10 2.196(4) . ? Ru2 P3 2.3815(12) . ? Ru2 P1 2.4082(12) . ? Ru2 Ru3 2.9379(5) . ? Ru3 H1 1.78(6) . ? Ru3 C6 1.887(5) . ? Ru3 C5 1.933(5) . ? Ru3 C10 2.148(4) . ? Ru3 P2 2.2859(12) . ? Ru3 Br2 2.6212(6) . ? P1 C31 1.825(5) . ? P1 C22 1.833(4) . ? P1 C41 1.833(5) . ? P2 C22 1.816(4) . ? P2 C51 1.819(5) . ? P2 C61 1.823(5) . ? P3 C18 1.807(5) . ? P3 C14 1.812(5) . ? C1 O1 1.133(6) . ? C2 O2 1.123(6) . ? C3 O3 1.138(6) . ? C4 O4 1.129(6) . ? C5 O5 1.136(6) . ? C6 O6 1.135(6) . ? O7 C13 1.329(5) . ? O7 C10 1.460(5) . ? C10 C11 1.435(6) . ? C11 C12 1.413(6) . ? C12 C13 1.354(6) . ? O8 C16 1.370(7) . ? O8 C14 1.383(6) . ? C14 C15 1.333(7) . ? C15 C17 1.463(8) . ? C16 C17 1.316(9) . ? O9 C18 1.352(6) . ? O9 C20 1.367(7) . ? C18 C19 1.359(9) . ? C19 C21 1.417(9) . ? C20 C21 1.230(10) . ? C31 C32 1.392(7) . ? C31 C36 1.397(7) . ? C32 C33 1.392(7) . ? C33 C34 1.381(8) . ? C34 C35 1.357(9) . ? C35 C36 1.379(8) . ? C41 C46 1.384(7) . ? C41 C42 1.400(7) . ? C42 C43 1.382(7) . ? C43 C44 1.365(8) . ? C44 C45 1.375(8) . ? C45 C46 1.390(7) . ? C51 C52 1.382(7) . ? C51 C56 1.396(7) . ? C52 C53 1.390(8) . ? C53 C54 1.390(9) . ? C54 C55 1.366(9) . ? C55 C56 1.380(7) . ? C61 C62 1.377(7) . ? C61 C66 1.404(7) . ? C62 C63 1.395(7) . ? C63 C64 1.388(9) . ? C64 C65 1.363(9) . ? C65 C66 1.380(7) . ? Cl1 C70 1.693(13) . ? Cl2 C70 1.772(14) . ? Cl3A Cl3B 1.749(15) . ? Cl3A C70 1.746(18) . ? Cl3B C70 1.524(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 C1 Ru1 C2 94.1(2) . . ? C1 Ru1 C11 87.7(2) . . ? C2 Ru1 C11 178.2(2) . . ? C1 Ru1 P3 93.89(16) . . ? C2 Ru1 P3 96.31(15) . . ? C11 Ru1 P3 83.93(12) . . ? C1 Ru1 Br2 173.53(16) . . ? C2 Ru1 Br2 92.30(15) . . ? C11 Ru1 Br2 85.91(12) . . ? P3 Ru1 Br2 84.51(3) . . ? C1 Ru1 Br1 89.23(16) . . ? C2 Ru1 Br1 88.99(14) . . ? C11 Ru1 Br1 90.67(12) . . ? P3 Ru1 Br1 173.64(3) . . ? Br2 Ru1 Br1 91.77(2) . . ? H1 Ru2 C4 169.7(19) . . ? H1 Ru2 C3 95.2(19) . . ? C4 Ru2 C3 92.6(2) . . ? H1 Ru2 C10 80.1(19) . . ? C4 Ru2 C10 91.57(18) . . ? C3 Ru2 C10 173.37(18) . . ? H1 Ru2 P3 84(2) . . ? C4 Ru2 P3 88.98(14) . . ? C3 Ru2 P3 88.14(15) . . ? C10 Ru2 P3 86.77(11) . . ? H1 Ru2 P1 96(2) . . ? C4 Ru2 P1 90.06(14) . . ? C3 Ru2 P1 94.10(15) . . ? C10 Ru2 P1 91.06(11) . . ? P3 Ru2 P1 177.60(4) . . ? H1 Ru2 Ru3 33.8(19) . . ? C4 Ru2 Ru3 138.33(14) . . ? C3 Ru2 Ru3 128.88(14) . . ? C10 Ru2 Ru3 46.77(11) . . ? P3 Ru2 Ru3 88.58(3) . . ? P1 Ru2 Ru3 90.69(3) . . ? H1 Ru3 C6 172.1(19) . . ? H1 Ru3 C5 95.4(19) . . ? C6 Ru3 C5 92.2(2) . . ? H1 Ru3 C10 80.6(19) . . ? C6 Ru3 C10 92.37(18) . . ? C5 Ru3 C10 169.08(19) . . ? H1 Ru3 P2 87.7(19) . . ? C6 Ru3 P2 89.99(15) . . ? C5 Ru3 P2 90.00(15) . . ? C10 Ru3 P2 99.92(11) . . ? H1 Ru3 Br2 96.9(19) . . ? C6 Ru3 Br2 86.27(14) . . ? C5 Ru3 Br2 82.90(15) . . ? C10 Ru3 Br2 87.50(11) . . ? P2 Ru3 Br2 171.83(3) . . ? H1 Ru3 Ru2 32.9(19) . . ? C6 Ru3 Ru2 139.58(14) . . ? C5 Ru3 Ru2 128.22(15) . . ? C10 Ru3 Ru2 48.14(12) . . ? P2 Ru3 Ru2 89.31(3) . . ? Br2 Ru3 Ru2 98.243(17) . . ? Ru1 Br2 Ru3 102.127(19) . . ? C31 P1 C22 103.5(2) . . ? C31 P1 C41 102.8(2) . . ? C22 P1 C41 100.6(2) . . ? C31 P1 Ru2 114.62(15) . . ? C22 P1 Ru2 113.61(14) . . ? C41 P1 Ru2 119.60(16) . . ? C22 P2 C51 103.3(2) . . ? C22 P2 C61 104.7(2) . . ? C51 P2 C61 102.6(2) . . ? C22 P2 Ru3 113.79(14) . . ? C51 P2 Ru3 114.20(15) . . ? C61 P2 Ru3 116.64(16) . . ? C18 P3 C14 99.5(2) . . ? C18 P3 Ru1 111.30(16) . . ? C14 P3 Ru1 112.20(16) . . ? C18 P3 Ru2 110.97(16) . . ? C14 P3 Ru2 110.12(16) . . ? Ru1 P3 Ru2 112.14(5) . . ? O1 C1 Ru1 175.7(5) . . ? O2 C2 Ru1 178.2(5) . . ? O3 C3 Ru2 176.0(4) . . ? O4 C4 Ru2 177.9(5) . . ? O5 C5 Ru3 175.4(5) . . ? O6 C6 Ru3 177.9(4) . . ? C13 O7 C10 107.5(3) . . ? C11 C10 O7 105.5(3) . . ? C11 C10 Ru3 123.8(3) . . ? O7 C10 Ru3 117.2(3) . . ? C11 C10 Ru2 110.1(3) . . ? O7 C10 Ru2 113.7(3) . . ? Ru3 C10 Ru2 85.10(15) . . ? C12 C11 C10 106.4(4) . . ? C12 C11 Ru1 127.4(3) . . ? C10 C11 Ru1 126.2(3) . . ? C13 C12 C11 108.5(4) . . ? O7 C13 C12 112.1(4) . . ? C16 O8 C14 106.1(5) . . ? C15 C14 O8 110.1(5) . . ? C15 C14 P3 134.3(4) . . ? O8 C14 P3 115.5(4) . . ? C14 C15 C17 106.2(5) . . ? C17 C16 O8 111.4(5) . . ? C16 C17 C15 106.1(5) . . ? C18 O9 C20 107.2(5) . . ? O9 C18 C19 105.6(5) . . ? O9 C18 P3 121.0(4) . . ? C19 C18 P3 133.3(4) . . ? C18 C19 C21 107.9(6) . . ? C21 C20 O9 112.5(6) . . ? C20 C21 C19 106.4(6) . . ? P2 C22 P1 110.1(2) . . ? C32 C31 C36 118.9(4) . . ? C32 C31 P1 123.0(4) . . ? C36 C31 P1 118.0(4) . . ? C33 C32 C31 119.8(5) . . ? C34 C33 C32 120.1(5) . . ? C35 C34 C33 120.1(5) . . ? C34 C35 C36 121.1(5) . . ? C35 C36 C31 120.0(5) . . ? C46 C41 C42 118.6(4) . . ? C46 C41 P1 122.2(3) . . ? C42 C41 P1 118.9(4) . . ? C43 C42 C41 120.0(5) . . ? C44 C43 C42 121.0(5) . . ? C43 C44 C45 119.6(5) . . ? C44 C45 C46 120.4(5) . . ? C41 C46 C45 120.3(5) . . ? C52 C51 C56 119.9(5) . . ? C52 C51 P2 122.1(4) . . ? C56 C51 P2 117.8(4) . . ? C51 C52 C53 119.8(5) . . ? C52 C53 C54 119.6(6) . . ? C55 C54 C53 120.7(5) . . ? C54 C55 C56 120.1(5) . . ? C55 C56 C51 119.9(5) . . ? C62 C61 C66 118.2(4) . . ? C62 C61 P2 123.8(4) . . ? C66 C61 P2 117.9(4) . . ? C61 C62 C63 121.3(5) . . ? C64 C63 C62 119.2(6) . . ? C65 C64 C63 120.2(5) . . ? C64 C65 C66 120.7(5) . . ? C65 C66 C61 120.4(5) . . ? Cl3B Cl3A C70 51.7(7) . . ? C70 Cl3B Cl3A 64.0(9) . . ? Cl3B C70 Cl1 136.7(13) . . ? Cl3B C70 Cl3A 64.3(8) . . ? Cl1 C70 Cl3A 112.0(11) . . ? Cl3B C70 Cl2 111.2(13) . . ? Cl1 C70 Cl2 110.6(8) . . ? Cl3A C70 Cl2 107.9(8) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C4 Ru2 Ru3 H1 -169(4) . . . . ? C3 Ru2 Ru3 H1 4(4) . . . . ? C10 Ru2 Ru3 H1 -169(4) . . . . ? P3 Ru2 Ru3 H1 -82(4) . . . . ? P1 Ru2 Ru3 H1 100(4) . . . . ? H1 Ru2 Ru3 C6 -176(4) . . . . ? C4 Ru2 Ru3 C6 14.9(3) . . . . ? C3 Ru2 Ru3 C6 -171.8(3) . . . . ? C10 Ru2 Ru3 C6 14.8(3) . . . . ? P3 Ru2 Ru3 C6 101.7(2) . . . . ? P1 Ru2 Ru3 C6 -76.0(2) . . . . ? H1 Ru2 Ru3 C5 3(4) . . . . ? C4 Ru2 Ru3 C5 -166.5(3) . . . . ? C3 Ru2 Ru3 C5 6.8(3) . . . . ? C10 Ru2 Ru3 C5 -166.5(2) . . . . ? P3 Ru2 Ru3 C5 -79.63(19) . . . . ? P1 Ru2 Ru3 C5 102.65(19) . . . . ? H1 Ru2 Ru3 C10 169(4) . . . . ? C4 Ru2 Ru3 C10 0.0(3) . . . . ? C3 Ru2 Ru3 C10 173.4(2) . . . . ? P3 Ru2 Ru3 C10 86.90(15) . . . . ? P1 Ru2 Ru3 C10 -90.82(15) . . . . ? H1 Ru2 Ru3 P2 -87(4) . . . . ? C4 Ru2 Ru3 P2 104.1(2) . . . . ? C3 Ru2 Ru3 P2 -82.63(19) . . . . ? C10 Ru2 Ru3 P2 104.01(15) . . . . ? P3 Ru2 Ru3 P2 -169.08(4) . . . . ? P1 Ru2 Ru3 P2 13.20(4) . . . . ? H1 Ru2 Ru3 Br2 90(4) . . . . ? C4 Ru2 Ru3 Br2 -79.1(2) . . . . ? C3 Ru2 Ru3 Br2 94.26(18) . . . . ? C10 Ru2 Ru3 Br2 -79.10(15) . . . . ? P3 Ru2 Ru3 Br2 7.80(3) . . . . ? P1 Ru2 Ru3 Br2 -169.92(3) . . . . ? C1 Ru1 Br2 Ru3 18.0(14) . . . . ? C2 Ru1 Br2 Ru3 -154.13(14) . . . . ? C11 Ru1 Br2 Ru3 26.27(12) . . . . ? P3 Ru1 Br2 Ru3 -58.02(3) . . . . ? Br1 Ru1 Br2 Ru3 116.81(2) . . . . ? H1 Ru3 Br2 Ru1 64.8(19) . . . . ? C6 Ru3 Br2 Ru1 -107.89(14) . . . . ? C5 Ru3 Br2 Ru1 159.44(16) . . . . ? C10 Ru3 Br2 Ru1 -15.34(12) . . . . ? P2 Ru3 Br2 Ru1 -170.8(2) . . . . ? Ru2 Ru3 Br2 Ru1 31.71(2) . . . . ? H1 Ru2 P1 C31 163.5(19) . . . . ? C4 Ru2 P1 C31 -8.2(2) . . . . ? C3 Ru2 P1 C31 -100.8(2) . . . . ? C10 Ru2 P1 C31 83.3(2) . . . . ? P3 Ru2 P1 C31 58.1(10) . . . . ? Ru3 Ru2 P1 C31 130.09(17) . . . . ? H1 Ru2 P1 C22 44.7(19) . . . . ? C4 Ru2 P1 C22 -127.0(2) . . . . ? C3 Ru2 P1 C22 140.4(2) . . . . ? C10 Ru2 P1 C22 -35.4(2) . . . . ? P3 Ru2 P1 C22 -60.7(10) . . . . ? Ru3 Ru2 P1 C22 11.35(16) . . . . ? H1 Ru2 P1 C41 -73.8(19) . . . . ? C4 Ru2 P1 C41 114.4(2) . . . . ? C3 Ru2 P1 C41 21.8(2) . . . . ? C10 Ru2 P1 C41 -154.0(2) . . . . ? P3 Ru2 P1 C41 -179(100) . . . . ? Ru3 Ru2 P1 C41 -107.23(18) . . . . ? H1 Ru3 P2 C22 -71.7(19) . . . . ? C6 Ru3 P2 C22 100.7(2) . . . . ? C5 Ru3 P2 C22 -167.1(2) . . . . ? C10 Ru3 P2 C22 8.3(2) . . . . ? Br2 Ru3 P2 C22 163.3(3) . . . . ? Ru2 Ru3 P2 C22 -38.90(16) . . . . ? H1 Ru3 P2 C51 169.9(19) . . . . ? C6 Ru3 P2 C51 -17.6(2) . . . . ? C5 Ru3 P2 C51 74.6(2) . . . . ? C10 Ru3 P2 C51 -110.0(2) . . . . ? Br2 Ru3 P2 C51 45.0(3) . . . . ? Ru2 Ru3 P2 C51 -157.22(17) . . . . ? H1 Ru3 P2 C61 50.4(19) . . . . ? C6 Ru3 P2 C61 -137.2(2) . . . . ? C5 Ru3 P2 C61 -45.0(2) . . . . ? C10 Ru3 P2 C61 130.4(2) . . . . ? Br2 Ru3 P2 C61 -74.5(3) . . . . ? Ru2 Ru3 P2 C61 83.24(17) . . . . ? C1 Ru1 P3 C18 28.8(2) . . . . ? C2 Ru1 P3 C18 -65.7(2) . . . . ? C11 Ru1 P3 C18 116.1(2) . . . . ? Br2 Ru1 P3 C18 -157.46(17) . . . . ? Br1 Ru1 P3 C18 148.1(3) . . . . ? C1 Ru1 P3 C14 139.3(2) . . . . ? C2 Ru1 P3 C14 44.7(2) . . . . ? C11 Ru1 P3 C14 -133.4(2) . . . . ? Br2 Ru1 P3 C14 -46.98(18) . . . . ? Br1 Ru1 P3 C14 -101.4(4) . . . . ? C1 Ru1 P3 Ru2 -96.14(16) . . . . ? C2 Ru1 P3 Ru2 169.28(16) . . . . ? C11 Ru1 P3 Ru2 -8.88(13) . . . . ? Br2 Ru1 P3 Ru2 77.57(4) . . . . ? Br1 Ru1 P3 Ru2 23.2(4) . . . . ? H1 Ru2 P3 C18 145.5(19) . . . . ? C4 Ru2 P3 C18 -42.5(2) . . . . ? C3 Ru2 P3 C18 50.1(2) . . . . ? C10 Ru2 P3 C18 -134.1(2) . . . . ? P1 Ru2 P3 C18 -108.8(10) . . . . ? Ru3 Ru2 P3 C18 179.08(17) . . . . ? H1 Ru2 P3 C14 36.4(19) . . . . ? C4 Ru2 P3 C14 -151.7(2) . . . . ? C3 Ru2 P3 C14 -59.0(2) . . . . ? C10 Ru2 P3 C14 116.7(2) . . . . ? P1 Ru2 P3 C14 142.0(10) . . . . ? Ru3 Ru2 P3 C14 69.94(17) . . . . ? H1 Ru2 P3 Ru1 -89.3(19) . . . . ? C4 Ru2 P3 Ru1 82.65(15) . . . . ? C3 Ru2 P3 Ru1 175.27(14) . . . . ? C10 Ru2 P3 Ru1 -8.98(12) . . . . ? P1 Ru2 P3 Ru1 16.3(10) . . . . ? Ru3 Ru2 P3 Ru1 -55.75(5) . . . . ? C2 Ru1 C1 O1 -159(7) . . . . ? C11 Ru1 C1 O1 21(7) . . . . ? P3 Ru1 C1 O1 105(7) . . . . ? Br2 Ru1 C1 O1 29(8) . . . . ? Br1 Ru1 C1 O1 -70(7) . . . . ? C1 Ru1 C2 O2 42(16) . . . . ? C11 Ru1 C2 O2 -126(15) . . . . ? P3 Ru1 C2 O2 136(16) . . . . ? Br2 Ru1 C2 O2 -139(16) . . . . ? Br1 Ru1 C2 O2 -47(16) . . . . ? H1 Ru2 C3 O3 -137(7) . . . . ? C4 Ru2 C3 O3 36(6) . . . . ? C10 Ru2 C3 O3 -93(7) . . . . ? P3 Ru2 C3 O3 -53(6) . . . . ? P1 Ru2 C3 O3 126(6) . . . . ? Ru3 Ru2 C3 O3 -140(6) . . . . ? H1 Ru2 C4 O4 -31(17) . . . . ? C3 Ru2 C4 O4 -169(13) . . . . ? C10 Ru2 C4 O4 5(13) . . . . ? P3 Ru2 C4 O4 -81(13) . . . . ? P1 Ru2 C4 O4 97(13) . . . . ? Ru3 Ru2 C4 O4 5(13) . . . . ? H1 Ru3 C5 O5 118(7) . . . . ? C6 Ru3 C5 O5 -64(6) . . . . ? C10 Ru3 C5 O5 50(7) . . . . ? P2 Ru3 C5 O5 -154(6) . . . . ? Br2 Ru3 C5 O5 22(6) . . . . ? Ru2 Ru3 C5 O5 117(6) . . . . ? H1 Ru3 C6 O6 23(19) . . . . ? C5 Ru3 C6 O6 -140(12) . . . . ? C10 Ru3 C6 O6 50(12) . . . . ? P2 Ru3 C6 O6 -50(12) . . . . ? Br2 Ru3 C6 O6 137(12) . . . . ? Ru2 Ru3 C6 O6 39(12) . . . . ? C13 O7 C10 C11 2.1(4) . . . . ? C13 O7 C10 Ru3 144.3(3) . . . . ? C13 O7 C10 Ru2 -118.7(3) . . . . ? H1 Ru3 C10 C11 -105(2) . . . . ? C6 Ru3 C10 C11 78.6(4) . . . . ? C5 Ru3 C10 C11 -36.0(12) . . . . ? P2 Ru3 C10 C11 169.0(3) . . . . ? Br2 Ru3 C10 C11 -7.6(3) . . . . ? Ru2 Ru3 C10 C11 -111.0(4) . . . . ? H1 Ru3 C10 O7 120(2) . . . . ? C6 Ru3 C10 O7 -56.3(3) . . . . ? C5 Ru3 C10 O7 -170.8(9) . . . . ? P2 Ru3 C10 O7 34.2(3) . . . . ? Br2 Ru3 C10 O7 -142.4(3) . . . . ? Ru2 Ru3 C10 O7 114.2(3) . . . . ? H1 Ru3 C10 Ru2 6.0(19) . . . . ? C6 Ru3 C10 Ru2 -170.43(17) . . . . ? C5 Ru3 C10 Ru2 75.0(10) . . . . ? P2 Ru3 C10 Ru2 -80.03(11) . . . . ? Br2 Ru3 C10 Ru2 103.41(10) . . . . ? H1 Ru2 C10 C11 118(2) . . . . ? C4 Ru2 C10 C11 -55.7(3) . . . . ? C3 Ru2 C10 C11 73.1(16) . . . . ? P3 Ru2 C10 C11 33.2(3) . . . . ? P1 Ru2 C10 C11 -145.8(3) . . . . ? Ru3 Ru2 C10 C11 124.3(3) . . . . ? H1 Ru2 C10 O7 -124(2) . . . . ? C4 Ru2 C10 O7 62.4(3) . . . . ? C3 Ru2 C10 O7 -168.8(14) . . . . ? P3 Ru2 C10 O7 151.3(3) . . . . ? P1 Ru2 C10 O7 -27.7(3) . . . . ? Ru3 Ru2 C10 O7 -117.6(3) . . . . ? H1 Ru2 C10 Ru3 -6(2) . . . . ? C4 Ru2 C10 Ru3 -179.97(17) . . . . ? C3 Ru2 C10 Ru3 -51.2(16) . . . . ? P3 Ru2 C10 Ru3 -91.08(11) . . . . ? P1 Ru2 C10 Ru3 89.94(10) . . . . ? O7 C10 C11 C12 -2.8(4) . . . . ? Ru3 C10 C11 C12 -141.9(3) . . . . ? Ru2 C10 C11 C12 120.2(3) . . . . ? O7 C10 C11 Ru1 178.3(3) . . . . ? Ru3 C10 C11 Ru1 39.2(5) . . . . ? Ru2 C10 C11 Ru1 -58.6(4) . . . . ? C1 Ru1 C11 C12 -41.7(4) . . . . ? C2 Ru1 C11 C12 127(6) . . . . ? P3 Ru1 C11 C12 -135.8(4) . . . . ? Br2 Ru1 C11 C12 139.2(4) . . . . ? Br1 Ru1 C11 C12 47.5(4) . . . . ? C1 Ru1 C11 C10 137.0(4) . . . . ? C2 Ru1 C11 C10 -55(6) . . . . ? P3 Ru1 C11 C10 42.8(4) . . . . ? Br2 Ru1 C11 C10 -42.1(4) . . . . ? Br1 Ru1 C11 C10 -133.8(4) . . . . ? C10 C11 C12 C13 2.7(5) . . . . ? Ru1 C11 C12 C13 -178.5(3) . . . . ? C10 O7 C13 C12 -0.4(5) . . . . ? C11 C12 C13 O7 -1.4(5) . . . . ? C16 O8 C14 C15 -0.5(6) . . . . ? C16 O8 C14 P3 175.9(4) . . . . ? C18 P3 C14 C15 -114.7(6) . . . . ? Ru1 P3 C14 C15 127.5(5) . . . . ? Ru2 P3 C14 C15 1.9(6) . . . . ? C18 P3 C14 O8 70.0(4) . . . . ? Ru1 P3 C14 O8 -47.8(4) . . . . ? Ru2 P3 C14 O8 -173.4(3) . . . . ? O8 C14 C15 C17 0.1(6) . . . . ? P3 C14 C15 C17 -175.4(4) . . . . ? C14 O8 C16 C17 0.8(7) . . . . ? O8 C16 C17 C15 -0.7(7) . . . . ? C14 C15 C17 C16 0.4(7) . . . . ? C20 O9 C18 C19 0.3(9) . . . . ? C20 O9 C18 P3 176.9(5) . . . . ? C14 P3 C18 O9 102.7(5) . . . . ? Ru1 P3 C18 O9 -138.9(5) . . . . ? Ru2 P3 C18 O9 -13.3(5) . . . . ? C14 P3 C18 C19 -81.8(8) . . . . ? Ru1 P3 C18 C19 36.6(8) . . . . ? Ru2 P3 C18 C19 162.2(8) . . . . ? O9 C18 C19 C21 -3.9(10) . . . . ? P3 C18 C19 C21 -179.9(5) . . . . ? C18 O9 C20 C21 4.0(11) . . . . ? O9 C20 C21 C19 -6.3(12) . . . . ? C18 C19 C21 C20 6.4(12) . . . . ? C51 P2 C22 P1 179.9(2) . . . . ? C61 P2 C22 P1 -73.0(3) . . . . ? Ru3 P2 C22 P1 55.5(2) . . . . ? C31 P1 C22 P2 -164.7(2) . . . . ? C41 P1 C22 P2 89.3(3) . . . . ? Ru2 P1 C22 P2 -39.7(3) . . . . ? C22 P1 C31 C32 27.9(4) . . . . ? C41 P1 C31 C32 132.2(4) . . . . ? Ru2 P1 C31 C32 -96.4(4) . . . . ? C22 P1 C31 C36 -155.0(4) . . . . ? C41 P1 C31 C36 -50.6(4) . . . . ? Ru2 P1 C31 C36 80.7(4) . . . . ? C36 C31 C32 C33 -0.3(7) . . . . ? P1 C31 C32 C33 176.8(4) . . . . ? C31 C32 C33 C34 0.1(7) . . . . ? C32 C33 C34 C35 0.8(8) . . . . ? C33 C34 C35 C36 -1.4(9) . . . . ? C34 C35 C36 C31 1.1(9) . . . . ? C32 C31 C36 C35 -0.3(7) . . . . ? P1 C31 C36 C35 -177.5(4) . . . . ? C31 P1 C41 C46 145.3(4) . . . . ? C22 P1 C41 C46 -108.1(4) . . . . ? Ru2 P1 C41 C46 17.0(5) . . . . ? C31 P1 C41 C42 -40.7(5) . . . . ? C22 P1 C41 C42 65.9(5) . . . . ? Ru2 P1 C41 C42 -169.1(4) . . . . ? C46 C41 C42 C43 0.5(8) . . . . ? P1 C41 C42 C43 -173.6(5) . . . . ? C41 C42 C43 C44 -0.2(10) . . . . ? C42 C43 C44 C45 -0.1(11) . . . . ? C43 C44 C45 C46 0.0(10) . . . . ? C42 C41 C46 C45 -0.6(8) . . . . ? P1 C41 C46 C45 173.3(4) . . . . ? C44 C45 C46 C41 0.3(8) . . . . ? C22 P2 C51 C52 -32.2(4) . . . . ? C61 P2 C51 C52 -140.9(4) . . . . ? Ru3 P2 C51 C52 92.0(4) . . . . ? C22 P2 C51 C56 153.3(4) . . . . ? C61 P2 C51 C56 44.6(4) . . . . ? Ru3 P2 C51 C56 -82.6(4) . . . . ? C56 C51 C52 C53 -0.8(7) . . . . ? P2 C51 C52 C53 -175.3(4) . . . . ? C51 C52 C53 C54 0.8(8) . . . . ? C52 C53 C54 C55 -0.2(9) . . . . ? C53 C54 C55 C56 -0.4(9) . . . . ? C54 C55 C56 C51 0.3(8) . . . . ? C52 C51 C56 C55 0.3(7) . . . . ? P2 C51 C56 C55 175.0(4) . . . . ? C22 P2 C61 C62 126.8(4) . . . . ? C51 P2 C61 C62 -125.6(4) . . . . ? Ru3 P2 C61 C62 0.0(5) . . . . ? C22 P2 C61 C66 -53.9(4) . . . . ? C51 P2 C61 C66 53.8(4) . . . . ? Ru3 P2 C61 C66 179.4(3) . . . . ? C66 C61 C62 C63 -0.7(8) . . . . ? P2 C61 C62 C63 178.6(5) . . . . ? C61 C62 C63 C64 0.8(9) . . . . ? C62 C63 C64 C65 0.1(10) . . . . ? C63 C64 C65 C66 -1.1(10) . . . . ? C64 C65 C66 C61 1.2(8) . . . . ? C62 C61 C66 C65 -0.3(7) . . . . ? P2 C61 C66 C65 -179.7(4) . . . . ? Cl3A Cl3B C70 Cl1 95(2) . . . . ? Cl3A Cl3B C70 Cl2 -100.4(12) . . . . ? Cl3B Cl3A C70 Cl1 -132.6(14) . . . . ? Cl3B Cl3A C70 Cl2 105.4(15) . . . . ? _diffrn_measured_fraction_theta_max 0.959 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 0.996 _refine_diff_density_max 1.351 _refine_diff_density_min -1.439 _refine_diff_density_rms 0.133 ##################################### data_str0551 _database_code_depnum_ccdc_archive 'CCDC 684192' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C40 H27 O9 P3 Ru3' _chemical_formula_weight 1047.74 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' 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 P2(1)/c 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 18.181(2) _cell_length_b 11.2861(12) _cell_length_c 19.761(2) _cell_angle_alpha 90.00 _cell_angle_beta 102.168(2) _cell_angle_gamma 90.00 _cell_volume 3963.8(7) _cell_formula_units_Z 4 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description plate _exptl_crystal_colour yellow _exptl_crystal_size_max 0.46 _exptl_crystal_size_mid 0.24 _exptl_crystal_size_min 0.06 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.756 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2064 _exptl_absorpt_coefficient_mu 1.304 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.5854 _exptl_absorpt_correction_T_max 0.9259 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(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 CCD diffractometer' _diffrn_measurement_method '\w rotation with narrow frames' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 33672 _diffrn_reflns_av_R_equivalents 0.0345 _diffrn_reflns_av_sigmaI/netI 0.0344 _diffrn_reflns_limit_h_min -23 _diffrn_reflns_limit_h_max 24 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_theta_min 2.77 _diffrn_reflns_theta_max 28.29 _reflns_number_total 9487 _reflns_number_gt 8416 _reflns_threshold_expression I>2\s(I) _computing_data_collection 'Bruker SMART' _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 ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0347P)^2^+2.7965P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 9487 _refine_ls_number_parameters 496 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0342 _refine_ls_R_factor_gt 0.0290 _refine_ls_wR_factor_ref 0.0707 _refine_ls_wR_factor_gt 0.0687 _refine_ls_goodness_of_fit_ref 1.025 _refine_ls_restrained_S_all 1.025 _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 Ru1 Ru 0.173319(10) 0.079818(16) 0.074730(9) 0.01440(5) Uani 1 1 d . . . Ru2 Ru 0.175524(11) -0.163921(16) 0.102498(9) 0.01667(5) Uani 1 1 d . . . Ru3 Ru 0.320358(11) 0.066627(17) 0.044317(10) 0.01735(5) Uani 1 1 d . . . P1 P 0.19669(3) 0.28199(5) 0.07314(3) 0.01650(12) Uani 1 1 d . . . P2 P 0.36460(3) 0.25860(6) 0.08121(3) 0.01888(13) Uani 1 1 d . . . P3 P 0.23005(4) -0.07561(5) 0.01982(3) 0.01732(12) Uani 1 1 d . . . C1 C 0.09331(14) 0.0843(2) -0.00266(13) 0.0217(5) Uani 1 1 d . . . C2 C 0.10679(14) 0.0966(2) 0.13752(13) 0.0219(5) Uani 1 1 d . . . C3 C 0.23650(15) -0.2963(2) 0.13422(13) 0.0257(5) Uani 1 1 d . . . C4 C 0.09747(15) -0.2459(2) 0.03583(13) 0.0242(5) Uani 1 1 d . . . C5 C 0.10800(15) -0.1666(2) 0.16669(13) 0.0226(5) Uani 1 1 d . . . C6 C 0.31529(16) 0.1032(2) -0.05223(14) 0.0274(6) Uani 1 1 d . . . C7 C 0.41128(15) -0.0156(3) 0.05593(14) 0.0292(6) Uani 1 1 d . . . O1 O 0.04386(11) 0.08162(18) -0.04932(10) 0.0354(5) Uani 1 1 d . . . O2 O 0.06743(12) 0.10598(18) 0.17489(11) 0.0374(5) Uani 1 1 d . . . O3 O 0.27621(13) -0.37211(18) 0.15534(12) 0.0447(6) Uani 1 1 d . . . O4 O 0.05051(12) -0.2928(2) -0.00069(11) 0.0413(5) Uani 1 1 d . . . O5 O 0.06593(12) -0.16713(18) 0.20160(10) 0.0357(5) Uani 1 1 d . . . O6 O 0.31004(13) 0.1224(2) -0.10954(10) 0.0436(5) Uani 1 1 d . . . O7 O 0.46416(13) -0.0733(2) 0.06212(13) 0.0491(6) Uani 1 1 d . . . O8 O 0.33224(12) 0.10467(19) 0.20082(11) 0.0385(5) Uani 1 1 d . . . O9 O 0.12611(11) -0.14876(17) -0.09404(9) 0.0280(4) Uani 1 1 d . . . C8 C 0.29617(13) 0.0401(2) 0.14208(12) 0.0192(5) Uani 1 1 d . . . C9 C 0.24613(13) -0.0412(2) 0.16294(11) 0.0178(5) Uani 1 1 d . . . C10 C 0.25161(15) -0.0252(2) 0.23526(11) 0.0229(5) Uani 1 1 d . . . H10A H 0.2242 -0.0667 0.2637 0.028 Uiso 1 1 calc R . . C11 C 0.30423(18) 0.0617(3) 0.25577(14) 0.0366(7) Uani 1 1 d . . . H11A H 0.3196 0.0890 0.3021 0.044 Uiso 1 1 calc R . . C12 C 0.20073(15) -0.1214(2) -0.06878(12) 0.0223(5) Uani 1 1 d . . . C13 C 0.24027(17) -0.1450(3) -0.11790(14) 0.0321(6) Uani 1 1 d . . . H13A H 0.2929 -0.1346 -0.1139 0.039 Uiso 1 1 calc R . . C14 C 0.18833(19) -0.1885(3) -0.17682(14) 0.0354(7) Uani 1 1 d . . . H14A H 0.1995 -0.2125 -0.2196 0.042 Uiso 1 1 calc R . . C15 C 0.12059(18) -0.1890(2) -0.16012(13) 0.0313(6) Uani 1 1 d . . . H15A H 0.0752 -0.2139 -0.1900 0.038 Uiso 1 1 calc R . . C16 C 0.29119(13) 0.3323(2) 0.11630(13) 0.0203(5) Uani 1 1 d . . . H16A H 0.2949 0.4190 0.1103 0.024 Uiso 1 1 calc R . . H16B H 0.2991 0.3156 0.1665 0.024 Uiso 1 1 calc R . . C21 C 0.14044(14) 0.3684(2) 0.12272(13) 0.0210(5) Uani 1 1 d . . . C22 C 0.15794(17) 0.3615(2) 0.19486(14) 0.0300(6) Uani 1 1 d . . . H22A H 0.2001 0.3162 0.2174 0.036 Uiso 1 1 calc R . . C23 C 0.11432(19) 0.4201(3) 0.23374(16) 0.0374(7) Uani 1 1 d . . . H23A H 0.1268 0.4150 0.2828 0.045 Uiso 1 1 calc R . . C24 C 0.05323(18) 0.4856(3) 0.20203(17) 0.0380(7) Uani 1 1 d . . . H24A H 0.0234 0.5254 0.2290 0.046 Uiso 1 1 calc R . . C25 C 0.03527(16) 0.4933(3) 0.13081(16) 0.0363(7) Uani 1 1 d . . . H25A H -0.0068 0.5392 0.1088 0.044 Uiso 1 1 calc R . . C26 C 0.07817(15) 0.4345(2) 0.09091(15) 0.0282(6) Uani 1 1 d . . . H26A H 0.0650 0.4395 0.0419 0.034 Uiso 1 1 calc R . . C31 C 0.18083(13) 0.3580(2) -0.01018(13) 0.0198(5) Uani 1 1 d . . . C32 C 0.18377(15) 0.4819(2) -0.01198(14) 0.0259(5) Uani 1 1 d . . . H32A H 0.1945 0.5254 0.0301 0.031 Uiso 1 1 calc R . . C33 C 0.17112(17) 0.5419(3) -0.07463(15) 0.0326(6) Uani 1 1 d . . . H33A H 0.1733 0.6260 -0.0753 0.039 Uiso 1 1 calc R . . C34 C 0.15538(17) 0.4796(3) -0.13578(15) 0.0354(7) Uani 1 1 d . . . H34A H 0.1454 0.5208 -0.1787 0.042 Uiso 1 1 calc R . . C35 C 0.15401(18) 0.3572(3) -0.13499(14) 0.0353(7) Uani 1 1 d . . . H35A H 0.1443 0.3144 -0.1773 0.042 Uiso 1 1 calc R . . C36 C 0.16676(15) 0.2966(2) -0.07236(13) 0.0263(5) Uani 1 1 d . . . H36A H 0.1658 0.2124 -0.0722 0.032 Uiso 1 1 calc R . . C41 C 0.38773(14) 0.3583(2) 0.01564(13) 0.0246(5) Uani 1 1 d . . . C42 C 0.36773(16) 0.4766(3) 0.01063(16) 0.0352(7) Uani 1 1 d . . . H42A H 0.3401 0.5096 0.0419 0.042 Uiso 1 1 calc R . . C43 C 0.38793(19) 0.5477(3) -0.04006(19) 0.0476(9) Uani 1 1 d . . . H43A H 0.3734 0.6287 -0.0436 0.057 Uiso 1 1 calc R . . C44 C 0.42876(19) 0.5017(4) -0.08499(16) 0.0481(9) Uani 1 1 d . . . H44A H 0.4418 0.5504 -0.1199 0.058 Uiso 1 1 calc R . . C45 C 0.45063(18) 0.3852(3) -0.07919(16) 0.0454(8) Uani 1 1 d . . . H45A H 0.4801 0.3536 -0.1093 0.054 Uiso 1 1 calc R . . C46 C 0.42983(16) 0.3132(3) -0.02934(15) 0.0339(6) Uani 1 1 d . . . H46A H 0.4446 0.2323 -0.0261 0.041 Uiso 1 1 calc R . . C51 C 0.44699(14) 0.2780(2) 0.15209(12) 0.0230(5) Uani 1 1 d . . . C52 C 0.50769(17) 0.2020(3) 0.15859(18) 0.0409(7) Uani 1 1 d . . . H52A H 0.5061 0.1385 0.1268 0.049 Uiso 1 1 calc R . . C53 C 0.57069(18) 0.2174(3) 0.2110(2) 0.0519(9) Uani 1 1 d . . . H53A H 0.6119 0.1643 0.2149 0.062 Uiso 1 1 calc R . . C54 C 0.57413(18) 0.3090(3) 0.25759(17) 0.0450(8) Uani 1 1 d . . . H54A H 0.6170 0.3184 0.2941 0.054 Uiso 1 1 calc R . . C55 C 0.51485(18) 0.3864(3) 0.25054(17) 0.0462(8) Uani 1 1 d . . . H55A H 0.5173 0.4511 0.2817 0.055 Uiso 1 1 calc R . . C56 C 0.45166(17) 0.3712(3) 0.19859(16) 0.0390(7) Uani 1 1 d . . . H56A H 0.4109 0.4253 0.1946 0.047 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ru1 0.01472(9) 0.01295(9) 0.01537(9) -0.00045(7) 0.00280(7) -0.00022(6) Ru2 0.02010(10) 0.01327(10) 0.01635(9) 0.00027(7) 0.00321(7) -0.00082(7) Ru3 0.01700(10) 0.01733(10) 0.01845(9) -0.00097(7) 0.00539(7) -0.00078(7) P1 0.0189(3) 0.0134(3) 0.0175(3) -0.0012(2) 0.0044(2) -0.0013(2) P2 0.0176(3) 0.0195(3) 0.0195(3) 0.0001(2) 0.0037(2) -0.0032(2) P3 0.0202(3) 0.0160(3) 0.0159(3) -0.0019(2) 0.0042(2) -0.0004(2) C1 0.0203(12) 0.0176(12) 0.0266(12) -0.0003(10) 0.0034(11) 0.0012(9) C2 0.0216(12) 0.0162(12) 0.0289(13) 0.0030(10) 0.0079(11) 0.0007(9) C3 0.0309(14) 0.0182(12) 0.0252(12) -0.0013(10) -0.0007(11) -0.0023(10) C4 0.0257(13) 0.0204(12) 0.0262(13) -0.0030(10) 0.0045(11) -0.0031(10) C5 0.0272(13) 0.0185(12) 0.0213(12) 0.0033(9) 0.0032(11) 0.0005(10) C6 0.0312(14) 0.0244(13) 0.0285(14) -0.0026(11) 0.0108(12) -0.0066(11) C7 0.0272(14) 0.0318(15) 0.0303(13) -0.0026(11) 0.0098(11) 0.0019(11) O1 0.0266(10) 0.0398(12) 0.0332(11) -0.0012(9) -0.0082(9) 0.0024(8) O2 0.0411(12) 0.0323(11) 0.0476(12) 0.0013(9) 0.0290(11) 0.0007(9) O3 0.0496(13) 0.0240(11) 0.0503(13) -0.0038(10) -0.0127(11) 0.0110(10) O4 0.0388(12) 0.0427(13) 0.0399(12) -0.0105(10) 0.0026(10) -0.0145(10) O5 0.0384(12) 0.0426(12) 0.0298(10) 0.0103(9) 0.0160(9) 0.0035(9) O6 0.0613(15) 0.0479(14) 0.0237(10) 0.0002(9) 0.0138(10) -0.0149(11) O7 0.0337(12) 0.0506(14) 0.0633(15) -0.0047(12) 0.0112(11) 0.0192(10) O8 0.0328(11) 0.0342(11) 0.0423(12) -0.0079(9) -0.0062(9) 0.0005(9) O9 0.0302(10) 0.0297(10) 0.0211(9) -0.0053(7) -0.0012(8) 0.0023(8) C8 0.0178(11) 0.0200(12) 0.0184(11) 0.0005(9) 0.0007(9) 0.0014(9) C9 0.0184(11) 0.0189(11) 0.0154(10) 0.0002(9) 0.0018(9) 0.0043(9) C10 0.0318(14) 0.0279(13) 0.0114(10) 0.0049(9) 0.0096(10) 0.0119(11) C11 0.0416(17) 0.0428(18) 0.0203(12) -0.0090(12) -0.0054(12) 0.0143(13) C12 0.0304(13) 0.0174(12) 0.0188(11) -0.0010(9) 0.0045(10) -0.0016(10) C13 0.0392(16) 0.0307(15) 0.0290(14) -0.0082(12) 0.0128(12) -0.0079(12) C14 0.060(2) 0.0289(15) 0.0176(12) -0.0033(11) 0.0094(13) -0.0024(13) C15 0.0458(17) 0.0247(14) 0.0184(12) -0.0031(10) -0.0043(12) 0.0019(12) C16 0.0204(12) 0.0183(12) 0.0220(11) -0.0034(9) 0.0039(10) -0.0027(9) C21 0.0235(12) 0.0145(11) 0.0269(12) -0.0039(10) 0.0093(10) -0.0031(9) C22 0.0394(16) 0.0269(14) 0.0258(13) -0.0008(11) 0.0118(12) 0.0053(12) C23 0.0497(19) 0.0365(17) 0.0296(14) -0.0081(12) 0.0164(14) -0.0027(14) C24 0.0371(16) 0.0367(17) 0.0453(17) -0.0157(14) 0.0199(14) 0.0008(13) C25 0.0250(14) 0.0374(16) 0.0475(17) -0.0095(14) 0.0099(13) 0.0040(12) C26 0.0212(13) 0.0311(14) 0.0320(14) -0.0065(11) 0.0052(11) -0.0020(10) C31 0.0168(11) 0.0197(12) 0.0240(12) 0.0031(10) 0.0067(10) 0.0011(9) C32 0.0254(13) 0.0214(13) 0.0296(13) 0.0021(11) 0.0028(11) -0.0025(10) C33 0.0350(16) 0.0249(14) 0.0388(15) 0.0114(12) 0.0099(13) 0.0032(11) C34 0.0397(17) 0.0386(17) 0.0304(14) 0.0153(13) 0.0130(13) 0.0077(13) C35 0.0462(18) 0.0383(16) 0.0231(13) 0.0012(12) 0.0115(13) 0.0069(13) C36 0.0326(14) 0.0239(13) 0.0246(12) 0.0007(10) 0.0109(11) 0.0031(11) C41 0.0200(12) 0.0292(14) 0.0228(12) 0.0046(10) 0.0006(10) -0.0100(10) C42 0.0284(15) 0.0340(16) 0.0418(16) 0.0115(13) 0.0043(13) -0.0061(12) C43 0.0401(18) 0.0423(19) 0.055(2) 0.0245(16) -0.0028(16) -0.0125(14) C44 0.0412(19) 0.068(2) 0.0294(15) 0.0174(16) -0.0056(14) -0.0314(17) C45 0.0393(18) 0.069(2) 0.0290(15) 0.0003(16) 0.0109(14) -0.0249(17) C46 0.0300(15) 0.0424(17) 0.0307(14) -0.0018(13) 0.0095(12) -0.0114(12) C51 0.0201(12) 0.0265(13) 0.0209(12) 0.0048(10) 0.0010(10) -0.0065(10) C52 0.0323(16) 0.0318(16) 0.0510(19) -0.0033(14) -0.0082(14) -0.0005(12) C53 0.0296(17) 0.0419(19) 0.073(2) 0.0044(18) -0.0157(16) 0.0001(14) C54 0.0343(17) 0.054(2) 0.0378(17) 0.0102(15) -0.0127(14) -0.0167(15) C55 0.0365(18) 0.064(2) 0.0342(16) -0.0150(16) -0.0008(14) -0.0127(16) C56 0.0260(15) 0.053(2) 0.0352(15) -0.0135(14) -0.0006(12) -0.0015(13) _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 C1 1.876(3) . ? Ru1 C2 1.916(2) . ? Ru1 P1 2.3224(7) . ? Ru1 C9 2.384(2) . ? Ru1 C8 2.389(2) . ? Ru1 P3 2.4063(6) . ? Ru1 Ru2 2.8037(4) . ? Ru1 Ru3 2.8648(4) . ? Ru2 C3 1.887(3) . ? Ru2 C5 1.943(3) . ? Ru2 C4 1.954(3) . ? Ru2 C9 2.085(2) . ? Ru2 P3 2.3083(6) . ? Ru3 C7 1.867(3) . ? Ru3 C6 1.935(3) . ? Ru3 C8 2.091(2) . ? Ru3 P3 2.2743(7) . ? Ru3 P2 2.3718(7) . ? P1 C31 1.825(2) . ? P1 C21 1.838(2) . ? P1 C16 1.839(2) . ? P2 C16 1.828(2) . ? P2 C41 1.831(3) . ? P2 C51 1.836(2) . ? P3 C12 1.795(2) . ? C1 O1 1.144(3) . ? C2 O2 1.136(3) . ? C3 O3 1.140(3) . ? C4 O4 1.127(3) . ? C5 O5 1.133(3) . ? C6 O6 1.137(3) . ? C7 O7 1.146(3) . ? O8 C11 1.381(4) . ? O8 C8 1.410(3) . ? O9 C15 1.366(3) . ? O9 C12 1.378(3) . ? C8 C9 1.414(3) . ? C9 C10 1.423(3) . ? C10 C11 1.370(4) . ? C12 C13 1.351(4) . ? C13 C14 1.423(4) . ? C14 C15 1.341(4) . ? C21 C26 1.391(4) . ? C21 C22 1.396(4) . ? C22 C23 1.384(4) . ? C23 C24 1.370(5) . ? C24 C25 1.379(4) . ? C25 C26 1.389(4) . ? C31 C36 1.387(4) . ? C31 C32 1.401(4) . ? C32 C33 1.387(4) . ? C33 C34 1.375(4) . ? C34 C35 1.382(4) . ? C35 C36 1.390(4) . ? C41 C42 1.382(4) . ? C41 C46 1.387(4) . ? C42 C43 1.391(4) . ? C43 C44 1.374(5) . ? C44 C45 1.372(5) . ? C45 C46 1.389(4) . ? C51 C52 1.382(4) . ? C51 C56 1.388(4) . ? C52 C53 1.384(4) . ? C53 C54 1.377(5) . ? C54 C55 1.372(5) . ? C55 C56 1.381(4) . ? 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 C1 Ru1 C2 92.20(11) . . ? C1 Ru1 P1 94.32(7) . . ? C2 Ru1 P1 93.11(7) . . ? C1 Ru1 C9 145.78(9) . . ? C2 Ru1 C9 84.95(9) . . ? P1 Ru1 C9 119.86(6) . . ? C1 Ru1 C8 158.81(9) . . ? C2 Ru1 C8 107.54(10) . . ? P1 Ru1 C8 92.26(6) . . ? C9 Ru1 C8 34.46(8) . . ? C1 Ru1 P3 89.10(8) . . ? C2 Ru1 P3 138.85(7) . . ? P1 Ru1 P3 127.81(2) . . ? C9 Ru1 P3 71.78(6) . . ? C8 Ru1 P3 71.05(6) . . ? C1 Ru1 Ru2 99.35(7) . . ? C2 Ru1 Ru2 87.42(7) . . ? P1 Ru1 Ru2 166.293(18) . . ? C9 Ru1 Ru2 46.52(6) . . ? C8 Ru1 Ru2 74.57(6) . . ? P3 Ru1 Ru2 51.916(16) . . ? C1 Ru1 Ru3 115.33(8) . . ? C2 Ru1 Ru3 152.30(8) . . ? P1 Ru1 Ru3 82.340(16) . . ? C9 Ru1 Ru3 74.02(6) . . ? C8 Ru1 Ru3 45.81(6) . . ? P3 Ru1 Ru3 50.201(16) . . ? Ru2 Ru1 Ru3 90.836(7) . . ? C3 Ru2 C5 100.28(11) . . ? C3 Ru2 C4 98.14(11) . . ? C5 Ru2 C4 87.92(11) . . ? C3 Ru2 C9 95.04(10) . . ? C5 Ru2 C9 91.94(10) . . ? C4 Ru2 C9 166.63(10) . . ? C3 Ru2 P3 105.49(9) . . ? C5 Ru2 P3 153.35(7) . . ? C4 Ru2 P3 94.96(8) . . ? C9 Ru2 P3 79.30(7) . . ? C3 Ru2 Ru1 145.58(8) . . ? C5 Ru2 Ru1 99.11(7) . . ? C4 Ru2 Ru1 110.74(8) . . ? C9 Ru2 Ru1 56.09(6) . . ? P3 Ru2 Ru1 55.138(16) . . ? C7 Ru3 C6 94.82(12) . . ? C7 Ru3 C8 99.70(11) . . ? C6 Ru3 C8 164.96(11) . . ? C7 Ru3 P3 104.84(9) . . ? C6 Ru3 P3 93.34(8) . . ? C8 Ru3 P3 79.21(7) . . ? C7 Ru3 P2 100.49(9) . . ? C6 Ru3 P2 92.92(8) . . ? C8 Ru3 P2 88.30(7) . . ? P3 Ru3 P2 153.26(2) . . ? C7 Ru3 Ru1 147.26(9) . . ? C6 Ru3 Ru1 110.07(8) . . ? C8 Ru3 Ru1 55.00(6) . . ? P3 Ru3 Ru1 54.380(17) . . ? P2 Ru3 Ru1 99.152(17) . . ? C31 P1 C21 103.41(11) . . ? C31 P1 C16 103.18(11) . . ? C21 P1 C16 99.17(11) . . ? C31 P1 Ru1 118.64(8) . . ? C21 P1 Ru1 112.95(8) . . ? C16 P1 Ru1 116.90(8) . . ? C16 P2 C41 106.48(12) . . ? C16 P2 C51 101.53(11) . . ? C41 P2 C51 101.21(11) . . ? C16 P2 Ru3 107.73(8) . . ? C41 P2 Ru3 117.24(9) . . ? C51 P2 Ru3 120.85(9) . . ? C12 P3 Ru3 117.62(9) . . ? C12 P3 Ru2 118.84(9) . . ? Ru3 P3 Ru2 123.54(3) . . ? C12 P3 Ru1 125.62(9) . . ? Ru3 P3 Ru1 75.42(2) . . ? Ru2 P3 Ru1 72.946(19) . . ? O1 C1 Ru1 176.9(2) . . ? O2 C2 Ru1 179.7(3) . . ? O3 C3 Ru2 176.3(2) . . ? O4 C4 Ru2 177.1(2) . . ? O5 C5 Ru2 176.8(2) . . ? O6 C6 Ru3 177.6(3) . . ? O7 C7 Ru3 175.1(3) . . ? C11 O8 C8 106.3(2) . . ? C15 O9 C12 106.8(2) . . ? O8 C8 C9 108.2(2) . . ? O8 C8 Ru3 122.34(17) . . ? C9 C8 Ru3 129.47(17) . . ? O8 C8 Ru1 125.44(16) . . ? C9 C8 Ru1 72.58(13) . . ? Ru3 C8 Ru1 79.19(8) . . ? C8 C9 C10 107.3(2) . . ? C8 C9 Ru2 128.38(17) . . ? C10 C9 Ru2 124.34(18) . . ? C8 C9 Ru1 72.96(13) . . ? C10 C9 Ru1 124.89(16) . . ? Ru2 C9 Ru1 77.40(7) . . ? C11 C10 C9 106.5(2) . . ? C10 C11 O8 111.7(2) . . ? C13 C12 O9 109.1(2) . . ? C13 C12 P3 131.6(2) . . ? O9 C12 P3 119.01(18) . . ? C12 C13 C14 107.1(3) . . ? C15 C14 C13 106.6(2) . . ? C14 C15 O9 110.3(2) . . ? P2 C16 P1 111.65(12) . . ? C26 C21 C22 118.7(2) . . ? C26 C21 P1 122.3(2) . . ? C22 C21 P1 118.8(2) . . ? C23 C22 C21 120.4(3) . . ? C24 C23 C22 120.5(3) . . ? C23 C24 C25 119.7(3) . . ? C24 C25 C26 120.6(3) . . ? C25 C26 C21 120.0(3) . . ? C36 C31 C32 118.5(2) . . ? C36 C31 P1 121.96(19) . . ? C32 C31 P1 119.51(19) . . ? C33 C32 C31 120.7(3) . . ? C34 C33 C32 120.0(3) . . ? C33 C34 C35 120.1(3) . . ? C34 C35 C36 120.1(3) . . ? C31 C36 C35 120.5(3) . . ? C42 C41 C46 118.8(3) . . ? C42 C41 P2 123.3(2) . . ? C46 C41 P2 117.9(2) . . ? C41 C42 C43 120.2(3) . . ? C44 C43 C42 120.6(3) . . ? C45 C44 C43 119.6(3) . . ? C44 C45 C46 120.2(3) . . ? C41 C46 C45 120.6(3) . . ? C52 C51 C56 118.2(3) . . ? C52 C51 P2 120.3(2) . . ? C56 C51 P2 121.5(2) . . ? C51 C52 C53 120.7(3) . . ? C54 C53 C52 120.6(3) . . ? C55 C54 C53 119.1(3) . . ? C54 C55 C56 120.6(3) . . ? C55 C56 C51 120.8(3) . . ? 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 C1 Ru1 Ru2 C3 145.26(16) . . . . ? C2 Ru1 Ru2 C3 -122.93(16) . . . . ? P1 Ru1 Ru2 C3 -30.41(16) . . . . ? C9 Ru1 Ru2 C3 -37.44(16) . . . . ? C8 Ru1 Ru2 C3 -13.94(15) . . . . ? P3 Ru1 Ru2 C3 63.84(14) . . . . ? Ru3 Ru1 Ru2 C3 29.40(14) . . . . ? C1 Ru1 Ru2 C5 -91.11(11) . . . . ? C2 Ru1 Ru2 C5 0.70(11) . . . . ? P1 Ru1 Ru2 C5 93.22(10) . . . . ? C9 Ru1 Ru2 C5 86.19(11) . . . . ? C8 Ru1 Ru2 C5 109.69(10) . . . . ? P3 Ru1 Ru2 C5 -172.53(8) . . . . ? Ru3 Ru1 Ru2 C5 153.04(7) . . . . ? C1 Ru1 Ru2 C4 0.12(11) . . . . ? C2 Ru1 Ru2 C4 91.92(11) . . . . ? P1 Ru1 Ru2 C4 -175.56(11) . . . . ? C9 Ru1 Ru2 C4 177.42(11) . . . . ? C8 Ru1 Ru2 C4 -159.08(10) . . . . ? P3 Ru1 Ru2 C4 -81.30(8) . . . . ? Ru3 Ru1 Ru2 C4 -115.74(8) . . . . ? C1 Ru1 Ru2 C9 -177.30(11) . . . . ? C2 Ru1 Ru2 C9 -85.49(11) . . . . ? P1 Ru1 Ru2 C9 7.03(11) . . . . ? C8 Ru1 Ru2 C9 23.50(10) . . . . ? P3 Ru1 Ru2 C9 101.28(8) . . . . ? Ru3 Ru1 Ru2 C9 66.84(8) . . . . ? C1 Ru1 Ru2 P3 81.42(8) . . . . ? C2 Ru1 Ru2 P3 173.22(8) . . . . ? P1 Ru1 Ru2 P3 -94.25(8) . . . . ? C9 Ru1 Ru2 P3 -101.28(8) . . . . ? C8 Ru1 Ru2 P3 -77.78(6) . . . . ? Ru3 Ru1 Ru2 P3 -34.437(19) . . . . ? C1 Ru1 Ru3 C7 -123.23(18) . . . . ? C2 Ru1 Ru3 C7 63.6(2) . . . . ? P1 Ru1 Ru3 C7 145.60(16) . . . . ? C9 Ru1 Ru3 C7 21.47(17) . . . . ? C8 Ru1 Ru3 C7 44.86(18) . . . . ? P3 Ru1 Ru3 C7 -57.88(16) . . . . ? Ru2 Ru1 Ru3 C7 -22.47(16) . . . . ? C1 Ru1 Ru3 C6 13.97(12) . . . . ? C2 Ru1 Ru3 C6 -159.24(17) . . . . ? P1 Ru1 Ru3 C6 -77.20(9) . . . . ? C9 Ru1 Ru3 C6 158.66(10) . . . . ? C8 Ru1 Ru3 C6 -177.94(12) . . . . ? P3 Ru1 Ru3 C6 79.32(9) . . . . ? Ru2 Ru1 Ru3 C6 114.72(8) . . . . ? C1 Ru1 Ru3 C8 -168.09(11) . . . . ? C2 Ru1 Ru3 C8 18.70(18) . . . . ? P1 Ru1 Ru3 C8 100.74(8) . . . . ? C9 Ru1 Ru3 C8 -23.39(10) . . . . ? P3 Ru1 Ru3 C8 -102.74(8) . . . . ? Ru2 Ru1 Ru3 C8 -67.33(8) . . . . ? C1 Ru1 Ru3 P3 -65.35(8) . . . . ? C2 Ru1 Ru3 P3 121.44(16) . . . . ? P1 Ru1 Ru3 P3 -156.52(2) . . . . ? C9 Ru1 Ru3 P3 79.35(6) . . . . ? C8 Ru1 Ru3 P3 102.74(8) . . . . ? Ru2 Ru1 Ru3 P3 35.40(2) . . . . ? C1 Ru1 Ru3 P2 110.50(8) . . . . ? C2 Ru1 Ru3 P2 -62.71(16) . . . . ? P1 Ru1 Ru3 P2 19.33(2) . . . . ? C9 Ru1 Ru3 P2 -104.80(6) . . . . ? C8 Ru1 Ru3 P2 -81.41(8) . . . . ? P3 Ru1 Ru3 P2 175.85(3) . . . . ? Ru2 Ru1 Ru3 P2 -148.742(17) . . . . ? C1 Ru1 P1 C31 -33.21(12) . . . . ? C2 Ru1 P1 C31 -125.65(12) . . . . ? C9 Ru1 P1 C31 148.39(11) . . . . ? C8 Ru1 P1 C31 126.64(10) . . . . ? P3 Ru1 P1 C31 59.01(9) . . . . ? Ru2 Ru1 P1 C31 142.51(10) . . . . ? Ru3 Ru1 P1 C31 81.81(9) . . . . ? C1 Ru1 P1 C21 88.01(12) . . . . ? C2 Ru1 P1 C21 -4.44(12) . . . . ? C9 Ru1 P1 C21 -90.40(11) . . . . ? C8 Ru1 P1 C21 -112.15(11) . . . . ? P3 Ru1 P1 C21 -179.78(9) . . . . ? Ru2 Ru1 P1 C21 -96.28(11) . . . . ? Ru3 Ru1 P1 C21 -156.98(9) . . . . ? C1 Ru1 P1 C16 -157.85(12) . . . . ? C2 Ru1 P1 C16 109.71(12) . . . . ? C9 Ru1 P1 C16 23.74(11) . . . . ? C8 Ru1 P1 C16 2.00(11) . . . . ? P3 Ru1 P1 C16 -65.63(9) . . . . ? Ru2 Ru1 P1 C16 17.87(13) . . . . ? Ru3 Ru1 P1 C16 -42.84(9) . . . . ? C7 Ru3 P2 C16 -151.35(12) . . . . ? C6 Ru3 P2 C16 113.19(12) . . . . ? C8 Ru3 P2 C16 -51.80(11) . . . . ? P3 Ru3 P2 C16 9.83(11) . . . . ? Ru1 Ru3 P2 C16 2.32(9) . . . . ? C7 Ru3 P2 C41 88.67(13) . . . . ? C6 Ru3 P2 C41 -6.78(13) . . . . ? C8 Ru3 P2 C41 -171.78(12) . . . . ? P3 Ru3 P2 C41 -110.14(11) . . . . ? Ru1 Ru3 P2 C41 -117.65(10) . . . . ? C7 Ru3 P2 C51 -35.54(13) . . . . ? C6 Ru3 P2 C51 -130.99(13) . . . . ? C8 Ru3 P2 C51 64.01(12) . . . . ? P3 Ru3 P2 C51 125.64(10) . . . . ? Ru1 Ru3 P2 C51 118.14(10) . . . . ? C7 Ru3 P3 C12 -85.39(13) . . . . ? C6 Ru3 P3 C12 10.49(13) . . . . ? C8 Ru3 P3 C12 177.32(12) . . . . ? P2 Ru3 P3 C12 113.76(10) . . . . ? Ru1 Ru3 P3 C12 122.89(10) . . . . ? C7 Ru3 P3 Ru2 94.13(9) . . . . ? C6 Ru3 P3 Ru2 -169.98(9) . . . . ? C8 Ru3 P3 Ru2 -3.16(7) . . . . ? P2 Ru3 P3 Ru2 -66.72(6) . . . . ? Ru1 Ru3 P3 Ru2 -57.59(3) . . . . ? C7 Ru3 P3 Ru1 151.72(9) . . . . ? C6 Ru3 P3 Ru1 -112.40(8) . . . . ? C8 Ru3 P3 Ru1 54.43(7) . . . . ? P2 Ru3 P3 Ru1 -9.13(6) . . . . ? C3 Ru2 P3 C12 90.00(13) . . . . ? C5 Ru2 P3 C12 -105.13(19) . . . . ? C4 Ru2 P3 C12 -9.88(12) . . . . ? C9 Ru2 P3 C12 -177.69(12) . . . . ? Ru1 Ru2 P3 C12 -121.77(10) . . . . ? C3 Ru2 P3 Ru3 -89.52(8) . . . . ? C5 Ru2 P3 Ru3 75.35(17) . . . . ? C4 Ru2 P3 Ru3 170.61(8) . . . . ? C9 Ru2 P3 Ru3 2.79(7) . . . . ? Ru1 Ru2 P3 Ru3 58.71(3) . . . . ? C3 Ru2 P3 Ru1 -148.23(8) . . . . ? C5 Ru2 P3 Ru1 16.64(17) . . . . ? C4 Ru2 P3 Ru1 111.89(8) . . . . ? C9 Ru2 P3 Ru1 -55.92(6) . . . . ? C1 Ru1 P3 C12 11.00(13) . . . . ? C2 Ru1 P3 C12 103.31(16) . . . . ? P1 Ru1 P3 C12 -83.77(11) . . . . ? C9 Ru1 P3 C12 162.15(12) . . . . ? C8 Ru1 P3 C12 -161.44(12) . . . . ? Ru2 Ru1 P3 C12 113.63(11) . . . . ? Ru3 Ru1 P3 C12 -113.76(11) . . . . ? C1 Ru1 P3 Ru3 124.76(8) . . . . ? C2 Ru1 P3 Ru3 -142.93(12) . . . . ? P1 Ru1 P3 Ru3 29.98(3) . . . . ? C9 Ru1 P3 Ru3 -84.10(6) . . . . ? C8 Ru1 P3 Ru3 -47.69(6) . . . . ? Ru2 Ru1 P3 Ru3 -132.61(2) . . . . ? C1 Ru1 P3 Ru2 -102.63(8) . . . . ? C2 Ru1 P3 Ru2 -10.32(12) . . . . ? P1 Ru1 P3 Ru2 162.60(2) . . . . ? C9 Ru1 P3 Ru2 48.52(6) . . . . ? C8 Ru1 P3 Ru2 84.93(6) . . . . ? Ru3 Ru1 P3 Ru2 132.61(2) . . . . ? C2 Ru1 C1 O1 -80(4) . . . . ? P1 Ru1 C1 O1 -173(4) . . . . ? C9 Ru1 C1 O1 5(4) . . . . ? C8 Ru1 C1 O1 79(4) . . . . ? P3 Ru1 C1 O1 59(4) . . . . ? Ru2 Ru1 C1 O1 8(4) . . . . ? Ru3 Ru1 C1 O1 103(4) . . . . ? C1 Ru1 C2 O2 117(58) . . . . ? P1 Ru1 C2 O2 -149(100) . . . . ? C9 Ru1 C2 O2 -29(58) . . . . ? C8 Ru1 C2 O2 -55(58) . . . . ? P3 Ru1 C2 O2 26(58) . . . . ? Ru2 Ru1 C2 O2 18(58) . . . . ? Ru3 Ru1 C2 O2 -69(58) . . . . ? C5 Ru2 C3 O3 -99(4) . . . . ? C4 Ru2 C3 O3 172(4) . . . . ? C9 Ru2 C3 O3 -6(4) . . . . ? P3 Ru2 C3 O3 75(4) . . . . ? Ru1 Ru2 C3 O3 25(4) . . . . ? C3 Ru2 C4 O4 104(5) . . . . ? C5 Ru2 C4 O4 3(5) . . . . ? C9 Ru2 C4 O4 -86(5) . . . . ? P3 Ru2 C4 O4 -150(5) . . . . ? Ru1 Ru2 C4 O4 -96(5) . . . . ? C3 Ru2 C5 O5 -137(4) . . . . ? C4 Ru2 C5 O5 -39(4) . . . . ? C9 Ru2 C5 O5 127(4) . . . . ? P3 Ru2 C5 O5 58(4) . . . . ? Ru1 Ru2 C5 O5 71(4) . . . . ? C7 Ru3 C6 O6 118(7) . . . . ? C8 Ru3 C6 O6 -47(7) . . . . ? P3 Ru3 C6 O6 12(7) . . . . ? P2 Ru3 C6 O6 -141(7) . . . . ? Ru1 Ru3 C6 O6 -41(7) . . . . ? C6 Ru3 C7 O7 -95(3) . . . . ? C8 Ru3 C7 O7 81(3) . . . . ? P3 Ru3 C7 O7 0(3) . . . . ? P2 Ru3 C7 O7 171(3) . . . . ? Ru1 Ru3 C7 O7 45(3) . . . . ? C11 O8 C8 C9 0.3(3) . . . . ? C11 O8 C8 Ru3 -178.24(18) . . . . ? C11 O8 C8 Ru1 81.5(2) . . . . ? C7 Ru3 C8 O8 77.5(2) . . . . ? C6 Ru3 C8 O8 -117.8(4) . . . . ? P3 Ru3 C8 O8 -179.1(2) . . . . ? P2 Ru3 C8 O8 -22.88(18) . . . . ? Ru1 Ru3 C8 O8 -125.3(2) . . . . ? C7 Ru3 C8 C9 -100.7(2) . . . . ? C6 Ru3 C8 C9 64.0(5) . . . . ? P3 Ru3 C8 C9 2.7(2) . . . . ? P2 Ru3 C8 C9 158.9(2) . . . . ? Ru1 Ru3 C8 C9 56.5(2) . . . . ? C7 Ru3 C8 Ru1 -157.23(10) . . . . ? C6 Ru3 C8 Ru1 7.5(4) . . . . ? P3 Ru3 C8 Ru1 -53.82(4) . . . . ? P2 Ru3 C8 Ru1 102.41(5) . . . . ? C1 Ru1 C8 O8 153.2(2) . . . . ? C2 Ru1 C8 O8 -48.8(2) . . . . ? P1 Ru1 C8 O8 45.1(2) . . . . ? C9 Ru1 C8 O8 -100.2(2) . . . . ? P3 Ru1 C8 O8 174.6(2) . . . . ? Ru2 Ru1 C8 O8 -131.0(2) . . . . ? Ru3 Ru1 C8 O8 122.2(2) . . . . ? C1 Ru1 C8 C9 -106.5(3) . . . . ? C2 Ru1 C8 C9 51.42(15) . . . . ? P1 Ru1 C8 C9 145.39(13) . . . . ? P3 Ru1 C8 C9 -85.18(13) . . . . ? Ru2 Ru1 C8 C9 -30.75(12) . . . . ? Ru3 Ru1 C8 C9 -137.58(16) . . . . ? C1 Ru1 C8 Ru3 31.1(3) . . . . ? C2 Ru1 C8 Ru3 -171.01(9) . . . . ? P1 Ru1 C8 Ru3 -77.03(6) . . . . ? C9 Ru1 C8 Ru3 137.58(16) . . . . ? P3 Ru1 C8 Ru3 52.40(5) . . . . ? Ru2 Ru1 C8 Ru3 106.83(6) . . . . ? O8 C8 C9 C10 0.4(3) . . . . ? Ru3 C8 C9 C10 178.78(17) . . . . ? Ru1 C8 C9 C10 -122.09(18) . . . . ? O8 C8 C9 Ru2 -179.81(16) . . . . ? Ru3 C8 C9 Ru2 -1.4(3) . . . . ? Ru1 C8 C9 Ru2 57.74(17) . . . . ? O8 C8 C9 Ru1 122.46(18) . . . . ? Ru3 C8 C9 Ru1 -59.13(18) . . . . ? C3 Ru2 C9 C8 103.9(2) . . . . ? C5 Ru2 C9 C8 -155.6(2) . . . . ? C4 Ru2 C9 C8 -66.4(5) . . . . ? P3 Ru2 C9 C8 -1.0(2) . . . . ? Ru1 Ru2 C9 C8 -55.94(19) . . . . ? C3 Ru2 C9 C10 -76.3(2) . . . . ? C5 Ru2 C9 C10 24.2(2) . . . . ? C4 Ru2 C9 C10 113.4(4) . . . . ? P3 Ru2 C9 C10 178.8(2) . . . . ? Ru1 Ru2 C9 C10 123.9(2) . . . . ? C3 Ru2 C9 Ru1 159.82(9) . . . . ? C5 Ru2 C9 Ru1 -99.68(8) . . . . ? C4 Ru2 C9 Ru1 -10.5(5) . . . . ? P3 Ru2 C9 Ru1 54.98(4) . . . . ? C1 Ru1 C9 C8 141.95(18) . . . . ? C2 Ru1 C9 C8 -131.56(15) . . . . ? P1 Ru1 C9 C8 -40.87(15) . . . . ? P3 Ru1 C9 C8 82.86(13) . . . . ? Ru2 Ru1 C9 C8 137.21(16) . . . . ? Ru3 Ru1 C9 C8 30.21(12) . . . . ? C1 Ru1 C9 C10 -118.5(2) . . . . ? C2 Ru1 C9 C10 -32.1(2) . . . . ? P1 Ru1 C9 C10 58.6(2) . . . . ? C8 Ru1 C9 C10 99.5(3) . . . . ? P3 Ru1 C9 C10 -177.6(2) . . . . ? Ru2 Ru1 C9 C10 -123.3(2) . . . . ? Ru3 Ru1 C9 C10 129.7(2) . . . . ? C1 Ru1 C9 Ru2 4.74(19) . . . . ? C2 Ru1 C9 Ru2 91.23(9) . . . . ? P1 Ru1 C9 Ru2 -178.08(3) . . . . ? C8 Ru1 C9 Ru2 -137.21(16) . . . . ? P3 Ru1 C9 Ru2 -54.36(5) . . . . ? Ru3 Ru1 C9 Ru2 -107.01(6) . . . . ? C8 C9 C10 C11 -0.9(3) . . . . ? Ru2 C9 C10 C11 179.26(18) . . . . ? Ru1 C9 C10 C11 -81.9(3) . . . . ? C9 C10 C11 O8 1.1(3) . . . . ? C8 O8 C11 C10 -0.9(3) . . . . ? C15 O9 C12 C13 -0.4(3) . . . . ? C15 O9 C12 P3 -175.46(18) . . . . ? Ru3 P3 C12 C13 42.9(3) . . . . ? Ru2 P3 C12 C13 -136.7(2) . . . . ? Ru1 P3 C12 C13 134.3(2) . . . . ? Ru3 P3 C12 O9 -143.35(16) . . . . ? Ru2 P3 C12 O9 37.1(2) . . . . ? Ru1 P3 C12 O9 -51.9(2) . . . . ? O9 C12 C13 C14 0.3(3) . . . . ? P3 C12 C13 C14 174.5(2) . . . . ? C12 C13 C14 C15 -0.1(3) . . . . ? C13 C14 C15 O9 -0.1(3) . . . . ? C12 O9 C15 C14 0.3(3) . . . . ? C41 P2 C16 P1 95.68(14) . . . . ? C51 P2 C16 P1 -158.81(13) . . . . ? Ru3 P2 C16 P1 -30.88(14) . . . . ? C31 P1 C16 P2 -75.70(15) . . . . ? C21 P1 C16 P2 178.10(13) . . . . ? Ru1 P1 C16 P2 56.43(14) . . . . ? C31 P1 C21 C26 25.3(2) . . . . ? C16 P1 C21 C26 131.3(2) . . . . ? Ru1 P1 C21 C26 -104.2(2) . . . . ? C31 P1 C21 C22 -158.8(2) . . . . ? C16 P1 C21 C22 -52.8(2) . . . . ? Ru1 P1 C21 C22 71.7(2) . . . . ? C26 C21 C22 C23 -0.5(4) . . . . ? P1 C21 C22 C23 -176.5(2) . . . . ? C21 C22 C23 C24 0.2(5) . . . . ? C22 C23 C24 C25 -0.2(5) . . . . ? C23 C24 C25 C26 0.6(5) . . . . ? C24 C25 C26 C21 -0.9(4) . . . . ? C22 C21 C26 C25 0.8(4) . . . . ? P1 C21 C26 C25 176.7(2) . . . . ? C21 P1 C31 C36 -136.2(2) . . . . ? C16 P1 C31 C36 120.9(2) . . . . ? Ru1 P1 C31 C36 -10.2(2) . . . . ? C21 P1 C31 C32 44.7(2) . . . . ? C16 P1 C31 C32 -58.3(2) . . . . ? Ru1 P1 C31 C32 170.62(16) . . . . ? C36 C31 C32 C33 1.5(4) . . . . ? P1 C31 C32 C33 -179.3(2) . . . . ? C31 C32 C33 C34 0.1(4) . . . . ? C32 C33 C34 C35 -1.7(5) . . . . ? C33 C34 C35 C36 1.6(5) . . . . ? C32 C31 C36 C35 -1.6(4) . . . . ? P1 C31 C36 C35 179.2(2) . . . . ? C34 C35 C36 C31 0.1(4) . . . . ? C16 P2 C41 C42 16.2(3) . . . . ? C51 P2 C41 C42 -89.5(2) . . . . ? Ru3 P2 C41 C42 136.9(2) . . . . ? C16 P2 C41 C46 -166.3(2) . . . . ? C51 P2 C41 C46 88.0(2) . . . . ? Ru3 P2 C41 C46 -45.6(2) . . . . ? C46 C41 C42 C43 1.8(4) . . . . ? P2 C41 C42 C43 179.3(2) . . . . ? C41 C42 C43 C44 -0.9(5) . . . . ? C42 C43 C44 C45 -0.9(5) . . . . ? C43 C44 C45 C46 1.7(5) . . . . ? C42 C41 C46 C45 -0.9(4) . . . . ? P2 C41 C46 C45 -178.5(2) . . . . ? C44 C45 C46 C41 -0.9(4) . . . . ? C16 P2 C51 C52 156.9(2) . . . . ? C41 P2 C51 C52 -93.5(2) . . . . ? Ru3 P2 C51 C52 38.0(3) . . . . ? C16 P2 C51 C56 -25.8(3) . . . . ? C41 P2 C51 C56 83.8(3) . . . . ? Ru3 P2 C51 C56 -144.7(2) . . . . ? C56 C51 C52 C53 1.3(5) . . . . ? P2 C51 C52 C53 178.7(3) . . . . ? C51 C52 C53 C54 -0.2(5) . . . . ? C52 C53 C54 C55 -1.3(5) . . . . ? C53 C54 C55 C56 1.6(5) . . . . ? C54 C55 C56 C51 -0.5(5) . . . . ? C52 C51 C56 C55 -1.0(5) . . . . ? P2 C51 C56 C55 -178.3(3) . . . . ? _diffrn_measured_fraction_theta_max 0.964 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 0.900 _refine_diff_density_min -0.719 _refine_diff_density_rms 0.096 ######################################## data_str0576 _database_code_depnum_ccdc_archive 'CCDC 685951' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C44 H33 Cl2 O6 P3 Ru3 S3' _chemical_formula_weight 1220.90 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 monoclinic _symmetry_space_group_name_H-M P21/n 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 10.385(3) _cell_length_b 22.461(6) _cell_length_c 19.081(6) _cell_angle_alpha 90.00 _cell_angle_beta 93.835(5) _cell_angle_gamma 90.00 _cell_volume 4441(2) _cell_formula_units_Z 4 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description block _exptl_crystal_colour red _exptl_crystal_size_max 0.26 _exptl_crystal_size_mid 0.21 _exptl_crystal_size_min 0.15 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.826 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2416 _exptl_absorpt_coefficient_mu 1.425 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.7082 _exptl_absorpt_correction_T_max 0.8146 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(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 diffractometer' _diffrn_measurement_method '\w rotation with narrow frames' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 37786 _diffrn_reflns_av_R_equivalents 0.0486 _diffrn_reflns_av_sigmaI/netI 0.0481 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -29 _diffrn_reflns_limit_k_max 29 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_theta_min 2.47 _diffrn_reflns_theta_max 28.28 _reflns_number_total 10587 _reflns_number_gt 8882 _reflns_threshold_expression I>2\s(I) _computing_data_collection 'Bruker SMART' _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 ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0440P)^2^+6.0781P] 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 10587 _refine_ls_number_parameters 550 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0491 _refine_ls_R_factor_gt 0.0386 _refine_ls_wR_factor_ref 0.0971 _refine_ls_wR_factor_gt 0.0931 _refine_ls_goodness_of_fit_ref 1.056 _refine_ls_restrained_S_all 1.056 _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 Ru1 Ru 0.40543(3) 0.121925(12) 0.582393(15) 0.01717(7) Uani 1 1 d . . . Ru2 Ru 0.32884(3) 0.236948(12) 0.577292(14) 0.01529(7) Uani 1 1 d . . . Ru3 Ru 0.32966(2) 0.210735(12) 0.724300(14) 0.01400(7) Uani 1 1 d . . . P1 P 0.40930(8) 0.31033(4) 0.74794(5) 0.01419(17) Uani 1 1 d . . . P2 P 0.40285(8) 0.33357(4) 0.58311(5) 0.01538(17) Uani 1 1 d . . . P3 P 0.29475(8) 0.11080(4) 0.68357(5) 0.01670(18) Uani 1 1 d . . . S1 S 0.46780(9) 0.18968(4) 0.49349(5) 0.02290(19) Uani 1 1 d . . . S2 S 0.26632(10) 0.02744(5) 0.81183(5) 0.0296(2) Uani 1 1 d . . . S3 S 0.00614(10) 0.13662(5) 0.65008(7) 0.0351(2) Uani 1 1 d . . . O1 O 0.5720(3) 0.01125(12) 0.57926(16) 0.0344(7) Uani 1 1 d . . . O2 O 0.1809(3) 0.07312(15) 0.49053(16) 0.0433(8) Uani 1 1 d . . . O3 O 0.1291(3) 0.22729(16) 0.45125(18) 0.0497(9) Uani 1 1 d . . . O4 O 0.0943(2) 0.28783(12) 0.64196(15) 0.0283(6) Uani 1 1 d . . . O5 O 0.4785(3) 0.16341(12) 0.85286(14) 0.0293(6) Uani 1 1 d . . . O6 O 0.0886(3) 0.22642(15) 0.80887(17) 0.0410(8) Uani 1 1 d . . . C1 C 0.5089(4) 0.05236(16) 0.58085(19) 0.0231(8) Uani 1 1 d . . . C2 C 0.2648(4) 0.09143(18) 0.5254(2) 0.0269(8) Uani 1 1 d . . . C3 C 0.2014(4) 0.23201(18) 0.4975(2) 0.0287(9) Uani 1 1 d . . . C4 C 0.1892(3) 0.26387(16) 0.62968(19) 0.0207(7) Uani 1 1 d . . . C5 C 0.4230(3) 0.18124(15) 0.80388(19) 0.0193(7) Uani 1 1 d . . . C6 C 0.1751(3) 0.22138(16) 0.7757(2) 0.0225(8) Uani 1 1 d . . . C7 C 0.4620(3) 0.20305(14) 0.64922(17) 0.0151(6) Uani 1 1 d . . . C8 C 0.5772(3) 0.17323(15) 0.64090(19) 0.0198(7) Uani 1 1 d . . . H8A H 0.6172 0.1534 0.6840 0.024 Uiso 1 1 calc R . . C9 C 0.6681(4) 0.19287(16) 0.5890(2) 0.0248(8) Uani 1 1 d . . . H9A H 0.7569 0.1970 0.6036 0.030 Uiso 1 1 calc R . . C10 C 0.6296(4) 0.20485(16) 0.5231(2) 0.0251(8) Uani 1 1 d . . . H10A H 0.6879 0.2214 0.4921 0.030 Uiso 1 1 calc R . . C11 C 0.3555(3) 0.05417(15) 0.74512(18) 0.0183(7) Uani 1 1 d . . . C12 C 0.4815(4) 0.03132(16) 0.75030(19) 0.0235(8) Uani 1 1 d . . . H12A H 0.5470 0.0414 0.7200 0.028 Uiso 1 1 calc R . . C13 C 0.4970(4) -0.00959(17) 0.8081(2) 0.0264(8) Uani 1 1 d . . . H13A H 0.5750 -0.0307 0.8194 0.032 Uiso 1 1 calc R . . C14 C 0.3914(4) -0.01559(17) 0.8452(2) 0.0268(8) Uani 1 1 d . . . H14A H 0.3873 -0.0407 0.8851 0.032 Uiso 1 1 calc R . . C15 C 0.1285(3) 0.08627(15) 0.66784(19) 0.0192(7) Uani 1 1 d . . . C16 C 0.0851(3) 0.02587(16) 0.65564(17) 0.0178(7) Uani 1 1 d . . . H16A H 0.1369 -0.0089 0.6613 0.021 Uiso 1 1 calc R . . C17 C -0.0500(4) 0.02742(18) 0.6335(2) 0.0295(9) Uani 1 1 d . . . H17A H -0.0986 -0.0076 0.6228 0.035 Uiso 1 1 calc R . . C18 C -0.1019(4) 0.08144(19) 0.6291(2) 0.0300(9) Uani 1 1 d . . . H18A H -0.1902 0.0885 0.6156 0.036 Uiso 1 1 calc R . . C19 C 0.3928(3) 0.36292(15) 0.67297(17) 0.0166(7) Uani 1 1 d . . . H19A H 0.3085 0.3833 0.6748 0.020 Uiso 1 1 calc R . . H19B H 0.4605 0.3937 0.6806 0.020 Uiso 1 1 calc R . . C20 C 0.3309(3) 0.35227(15) 0.81533(18) 0.0167(7) Uani 1 1 d . . . C21 C 0.2095(3) 0.37764(16) 0.8014(2) 0.0223(7) Uani 1 1 d . . . H21A H 0.1670 0.3738 0.7559 0.027 Uiso 1 1 calc R . . C22 C 0.1498(4) 0.40871(16) 0.8539(2) 0.0257(8) Uani 1 1 d . . . H22A H 0.0677 0.4265 0.8436 0.031 Uiso 1 1 calc R . . C23 C 0.2082(4) 0.41368(17) 0.9197(2) 0.0298(9) Uani 1 1 d . . . H23A H 0.1670 0.4348 0.9551 0.036 Uiso 1 1 calc R . . C24 C 0.3280(4) 0.3877(2) 0.9347(2) 0.0354(10) Uani 1 1 d . . . H24A H 0.3690 0.3909 0.9805 0.043 Uiso 1 1 calc R . . C25 C 0.3882(4) 0.35727(18) 0.88307(19) 0.0262(8) Uani 1 1 d . . . H25A H 0.4700 0.3394 0.8940 0.031 Uiso 1 1 calc R . . C26 C 0.5802(3) 0.31792(15) 0.77574(17) 0.0160(7) Uani 1 1 d . . . C27 C 0.6635(3) 0.26968(17) 0.7744(2) 0.0220(7) Uani 1 1 d . . . H27A H 0.6305 0.2312 0.7628 0.026 Uiso 1 1 calc R . . C28 C 0.7945(4) 0.27741(19) 0.7900(2) 0.0321(9) Uani 1 1 d . . . H28A H 0.8512 0.2444 0.7880 0.038 Uiso 1 1 calc R . . C29 C 0.8429(4) 0.33220(19) 0.8084(2) 0.0347(10) Uani 1 1 d . . . H29A H 0.9329 0.3370 0.8191 0.042 Uiso 1 1 calc R . . C30 C 0.7616(4) 0.38059(18) 0.8114(2) 0.0302(9) Uani 1 1 d . . . H30A H 0.7954 0.4185 0.8250 0.036 Uiso 1 1 calc R . . C31 C 0.6311(4) 0.37369(16) 0.79472(19) 0.0222(7) Uani 1 1 d . . . H31A H 0.5753 0.4071 0.7961 0.027 Uiso 1 1 calc R . . C32 C 0.5670(3) 0.34442(15) 0.55733(18) 0.0179(7) Uani 1 1 d . . . C33 C 0.6740(3) 0.34798(16) 0.6050(2) 0.0226(7) Uani 1 1 d . . . H33A H 0.6627 0.3497 0.6540 0.027 Uiso 1 1 calc R . . C34 C 0.7977(4) 0.34898(18) 0.5810(2) 0.0308(9) Uani 1 1 d . . . H34A H 0.8706 0.3513 0.6137 0.037 Uiso 1 1 calc R . . C35 C 0.8151(4) 0.34660(19) 0.5105(2) 0.0335(10) Uani 1 1 d . . . H35A H 0.8999 0.3467 0.4946 0.040 Uiso 1 1 calc R . . C36 C 0.7097(4) 0.34400(18) 0.4623(2) 0.0305(9) Uani 1 1 d . . . H36A H 0.7222 0.3434 0.4134 0.037 Uiso 1 1 calc R . . C37 C 0.5852(4) 0.34223(16) 0.4853(2) 0.0244(8) Uani 1 1 d . . . H37A H 0.5129 0.3395 0.4522 0.029 Uiso 1 1 calc R . . C38 C 0.3166(3) 0.39391(15) 0.53574(18) 0.0182(7) Uani 1 1 d . . . C39 C 0.1949(4) 0.38485(17) 0.5018(2) 0.0248(8) Uani 1 1 d . . . H39A H 0.1574 0.3462 0.5007 0.030 Uiso 1 1 calc R . . C40 C 0.1282(4) 0.43245(18) 0.4696(2) 0.0283(8) Uani 1 1 d . . . H40A H 0.0460 0.4261 0.4459 0.034 Uiso 1 1 calc R . . C41 C 0.1807(4) 0.48831(17) 0.4719(2) 0.0280(8) Uani 1 1 d . . . H41A H 0.1342 0.5208 0.4507 0.034 Uiso 1 1 calc R . . C42 C 0.3013(4) 0.49758(17) 0.5052(2) 0.0262(8) Uani 1 1 d . . . H42A H 0.3378 0.5364 0.5062 0.031 Uiso 1 1 calc R . . C43 C 0.3689(3) 0.45127(16) 0.5367(2) 0.0222(7) Uani 1 1 d . . . H43A H 0.4518 0.4582 0.5594 0.027 Uiso 1 1 calc R . . Cl1 Cl 0.63508(12) 0.49538(5) 0.68476(7) 0.0433(3) Uani 1 1 d . . . Cl2 Cl 0.70997(14) 0.61969(6) 0.67879(8) 0.0587(4) Uani 1 1 d . . . C50 C 0.5822(5) 0.5694(2) 0.6746(3) 0.0419(11) Uani 1 1 d . . . H50A H 0.5326 0.5737 0.6287 0.050 Uiso 1 1 calc R . . H50B H 0.5238 0.5790 0.7119 0.050 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ru1 0.01971(14) 0.01349(14) 0.01842(14) -0.00167(10) 0.00211(11) -0.00082(10) Ru2 0.01558(13) 0.01379(13) 0.01632(14) -0.00091(10) -0.00033(10) -0.00073(10) Ru3 0.01272(13) 0.01192(13) 0.01712(14) 0.00074(10) -0.00072(10) 0.00073(10) P1 0.0144(4) 0.0119(4) 0.0161(4) -0.0003(3) -0.0004(3) 0.0016(3) P2 0.0147(4) 0.0147(4) 0.0166(4) 0.0007(3) 0.0000(3) 0.0007(3) P3 0.0153(4) 0.0142(4) 0.0204(5) 0.0004(3) 0.0004(3) -0.0005(3) S1 0.0288(5) 0.0195(4) 0.0208(4) -0.0003(3) 0.0050(4) 0.0000(4) S2 0.0274(5) 0.0314(5) 0.0303(5) 0.0087(4) 0.0049(4) 0.0003(4) S3 0.0245(5) 0.0258(5) 0.0539(7) 0.0025(5) -0.0049(5) 0.0006(4) O1 0.0374(17) 0.0238(15) 0.0429(18) 0.0004(12) 0.0094(14) 0.0101(13) O2 0.0420(18) 0.049(2) 0.0371(18) -0.0088(15) -0.0096(15) -0.0128(15) O3 0.052(2) 0.050(2) 0.043(2) -0.0066(16) -0.0228(17) -0.0003(17) O4 0.0197(13) 0.0332(15) 0.0320(15) 0.0066(12) 0.0019(11) 0.0096(11) O5 0.0306(15) 0.0313(15) 0.0249(14) 0.0059(12) -0.0054(12) 0.0014(12) O6 0.0247(15) 0.061(2) 0.0394(18) 0.0058(15) 0.0127(14) 0.0077(14) C1 0.0284(19) 0.0187(18) 0.0227(19) -0.0016(14) 0.0053(15) -0.0047(15) C2 0.029(2) 0.025(2) 0.027(2) -0.0006(16) 0.0007(17) -0.0033(16) C3 0.032(2) 0.026(2) 0.027(2) -0.0045(16) -0.0054(17) 0.0010(17) C4 0.0198(17) 0.0191(18) 0.0230(18) 0.0010(14) -0.0013(14) -0.0010(14) C5 0.0196(17) 0.0153(17) 0.0232(18) -0.0017(14) 0.0042(14) -0.0022(13) C6 0.0197(18) 0.0225(19) 0.0249(19) 0.0032(15) -0.0012(15) 0.0032(14) C7 0.0161(15) 0.0103(15) 0.0186(17) -0.0015(12) 0.0001(13) -0.0023(12) C8 0.0179(16) 0.0184(17) 0.0229(18) -0.0018(14) 0.0005(14) 0.0018(14) C9 0.0198(18) 0.0174(18) 0.038(2) 0.0000(15) 0.0056(16) 0.0053(14) C10 0.0257(19) 0.0201(19) 0.031(2) 0.0007(15) 0.0133(16) 0.0005(15) C11 0.0199(17) 0.0149(16) 0.0199(17) 0.0011(13) -0.0002(14) -0.0020(13) C12 0.032(2) 0.0185(18) 0.0183(18) 0.0014(14) -0.0082(15) 0.0007(15) C13 0.0251(19) 0.025(2) 0.028(2) 0.0022(15) -0.0069(16) 0.0037(16) C14 0.031(2) 0.025(2) 0.0239(19) 0.0038(15) -0.0049(16) -0.0021(16) C15 0.0172(16) 0.0176(17) 0.0229(18) 0.0009(13) 0.0012(14) -0.0004(13) C16 0.0085(14) 0.0273(19) 0.0173(17) 0.0026(14) -0.0021(12) -0.0027(13) C17 0.029(2) 0.026(2) 0.033(2) -0.0013(16) 0.0008(17) -0.0123(17) C18 0.0179(18) 0.035(2) 0.036(2) 0.0088(18) -0.0051(16) -0.0036(16) C19 0.0175(16) 0.0162(17) 0.0159(16) 0.0006(13) -0.0006(13) 0.0022(13) C20 0.0186(16) 0.0132(16) 0.0186(17) -0.0008(13) 0.0036(13) -0.0011(13) C21 0.0200(17) 0.0206(18) 0.0263(19) -0.0030(14) 0.0023(15) -0.0014(14) C22 0.0208(18) 0.0177(18) 0.040(2) 0.0019(16) 0.0113(16) 0.0001(14) C23 0.041(2) 0.024(2) 0.027(2) -0.0054(15) 0.0182(18) -0.0002(17) C24 0.045(3) 0.045(3) 0.0170(19) -0.0007(17) 0.0066(18) 0.004(2) C25 0.0263(19) 0.032(2) 0.0203(19) 0.0020(15) 0.0001(15) 0.0050(16) C26 0.0165(16) 0.0165(16) 0.0147(16) 0.0010(12) -0.0017(13) -0.0008(13) C27 0.0168(17) 0.0201(18) 0.029(2) -0.0005(14) -0.0023(15) -0.0009(14) C28 0.0196(19) 0.029(2) 0.046(3) 0.0025(18) -0.0063(18) 0.0037(16) C29 0.0151(18) 0.036(2) 0.051(3) 0.004(2) -0.0105(18) -0.0065(16) C30 0.025(2) 0.028(2) 0.037(2) -0.0008(17) -0.0098(17) -0.0082(16) C31 0.0247(19) 0.0185(18) 0.0232(19) -0.0026(14) -0.0008(15) -0.0021(14) C32 0.0171(16) 0.0129(16) 0.0240(18) 0.0008(13) 0.0034(14) -0.0004(13) C33 0.0204(18) 0.0236(19) 0.0241(19) 0.0005(15) 0.0038(15) 0.0010(14) C34 0.0169(18) 0.030(2) 0.045(3) 0.0007(18) -0.0013(17) -0.0001(16) C35 0.023(2) 0.031(2) 0.048(3) 0.0022(19) 0.0180(19) 0.0007(16) C36 0.033(2) 0.029(2) 0.031(2) -0.0029(17) 0.0154(18) -0.0024(17) C37 0.0256(19) 0.0226(19) 0.0256(19) 0.0028(15) 0.0054(15) -0.0009(15) C38 0.0203(17) 0.0193(17) 0.0153(17) 0.0023(13) 0.0027(13) 0.0031(14) C39 0.0262(19) 0.0197(18) 0.027(2) 0.0007(15) -0.0056(16) -0.0014(15) C40 0.026(2) 0.027(2) 0.030(2) 0.0009(16) -0.0110(16) 0.0048(16) C41 0.032(2) 0.0223(19) 0.029(2) 0.0073(16) -0.0018(17) 0.0070(16) C42 0.028(2) 0.0185(18) 0.033(2) 0.0044(15) 0.0038(17) -0.0010(15) C43 0.0164(16) 0.0234(19) 0.0263(19) 0.0030(15) -0.0019(14) -0.0009(14) Cl1 0.0485(7) 0.0300(6) 0.0524(7) 0.0020(5) 0.0097(5) -0.0051(5) Cl2 0.0637(9) 0.0364(7) 0.0786(10) -0.0097(6) 0.0247(7) -0.0174(6) C50 0.038(3) 0.036(3) 0.051(3) 0.002(2) -0.001(2) 0.000(2) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ru1 C2 1.890(4) . ? Ru1 C1 1.897(4) . ? Ru1 C7 2.278(3) . ? Ru1 P3 2.3254(11) . ? Ru1 C8 2.343(4) . ? Ru1 S1 2.4001(11) . ? Ru1 Ru2 2.7030(8) . ? Ru2 C4 1.914(4) . ? Ru2 C3 1.952(4) . ? Ru2 C7 2.030(3) . ? Ru2 P2 2.3025(11) . ? Ru2 S1 2.4647(10) . ? Ru2 Ru3 2.8656(9) . ? Ru3 C5 1.868(4) . ? Ru3 C6 1.951(4) . ? Ru3 C7 2.058(3) . ? Ru3 P3 2.3949(11) . ? Ru3 P1 2.4170(11) . ? Ru3 C4 2.542(4) . ? P1 C26 1.826(3) . ? P1 C20 1.829(3) . ? P1 C19 1.854(3) . ? P2 C32 1.822(3) . ? P2 C38 1.830(4) . ? P2 C19 1.847(3) . ? P3 C11 1.815(4) . ? P3 C15 1.818(4) . ? S1 C10 1.770(4) . ? S2 C14 1.708(4) . ? S2 C11 1.731(4) . ? S3 C18 1.701(4) . ? S3 C15 1.718(4) . ? O1 C1 1.134(5) . ? O2 C2 1.137(5) . ? O3 C3 1.125(5) . ? O4 C4 1.160(4) . ? O5 C5 1.137(4) . ? O6 C6 1.138(4) . ? C7 C8 1.390(5) . ? C8 C9 1.479(5) . ? C9 C10 1.321(6) . ? C11 C12 1.403(5) . ? C12 C13 1.437(5) . ? C13 C14 1.350(6) . ? C15 C16 1.443(5) . ? C16 C17 1.439(5) . ? C17 C18 1.328(6) . ? C20 C25 1.391(5) . ? C20 C21 1.393(5) . ? C21 C22 1.400(5) . ? C22 C23 1.362(6) . ? C23 C24 1.386(6) . ? C24 C25 1.382(6) . ? C26 C27 1.388(5) . ? C26 C31 1.398(5) . ? C27 C28 1.384(5) . ? C28 C29 1.366(6) . ? C29 C30 1.380(6) . ? C30 C31 1.381(5) . ? C32 C33 1.391(5) . ? C32 C37 1.401(5) . ? C33 C34 1.393(5) . ? C34 C35 1.371(6) . ? C35 C36 1.383(6) . ? C36 C37 1.394(5) . ? C38 C39 1.396(5) . ? C38 C43 1.398(5) . ? C39 C40 1.394(5) . ? C40 C41 1.368(6) . ? C41 C42 1.381(6) . ? C42 C43 1.372(5) . ? Cl1 C50 1.758(5) . ? Cl2 C50 1.739(5) . ? 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 Ru1 C1 96.27(17) . . ? C2 Ru1 C7 140.54(15) . . ? C1 Ru1 C7 122.84(14) . . ? C2 Ru1 P3 91.88(12) . . ? C1 Ru1 P3 103.66(11) . . ? C7 Ru1 P3 75.20(9) . . ? C2 Ru1 C8 170.66(15) . . ? C1 Ru1 C8 89.92(14) . . ? C7 Ru1 C8 34.97(11) . . ? P3 Ru1 C8 93.45(9) . . ? C2 Ru1 S1 93.31(12) . . ? C1 Ru1 S1 109.36(11) . . ? C7 Ru1 S1 79.44(9) . . ? P3 Ru1 S1 145.76(3) . . ? C8 Ru1 S1 78.00(9) . . ? C2 Ru1 Ru2 96.40(12) . . ? C1 Ru1 Ru2 162.18(11) . . ? C7 Ru1 Ru2 47.15(8) . . ? P3 Ru1 Ru2 88.40(2) . . ? C8 Ru1 Ru2 76.11(9) . . ? S1 Ru1 Ru2 57.39(3) . . ? C4 Ru2 C3 85.83(16) . . ? C4 Ru2 C7 105.72(14) . . ? C3 Ru2 C7 154.34(15) . . ? C4 Ru2 P2 86.51(11) . . ? C3 Ru2 P2 107.33(12) . . ? C7 Ru2 P2 96.37(9) . . ? C4 Ru2 S1 166.42(11) . . ? C3 Ru2 S1 82.27(12) . . ? C7 Ru2 S1 82.84(10) . . ? P2 Ru2 S1 103.25(3) . . ? C4 Ru2 Ru1 120.97(11) . . ? C3 Ru2 Ru1 98.99(12) . . ? C7 Ru2 Ru1 55.37(9) . . ? P2 Ru2 Ru1 143.39(3) . . ? S1 Ru2 Ru1 55.12(2) . . ? C4 Ru2 Ru3 60.42(11) . . ? C3 Ru2 Ru3 135.15(13) . . ? C7 Ru2 Ru3 45.88(9) . . ? P2 Ru2 Ru3 99.63(2) . . ? S1 Ru2 Ru3 125.67(3) . . ? Ru1 Ru2 Ru3 77.689(11) . . ? C5 Ru3 C6 91.97(15) . . ? C5 Ru3 C7 101.64(14) . . ? C6 Ru3 C7 166.07(14) . . ? C5 Ru3 P3 89.46(11) . . ? C6 Ru3 P3 99.57(11) . . ? C7 Ru3 P3 77.82(9) . . ? C5 Ru3 P1 91.37(11) . . ? C6 Ru3 P1 94.33(11) . . ? C7 Ru3 P1 88.37(9) . . ? P3 Ru3 P1 166.04(3) . . ? C5 Ru3 C4 170.48(13) . . ? C6 Ru3 C4 81.22(14) . . ? C7 Ru3 C4 85.59(13) . . ? P3 Ru3 C4 98.19(8) . . ? P1 Ru3 C4 82.58(8) . . ? C5 Ru3 Ru2 146.73(11) . . ? C6 Ru3 Ru2 121.23(11) . . ? C7 Ru3 Ru2 45.10(9) . . ? P3 Ru3 Ru2 83.37(3) . . ? P1 Ru3 Ru2 88.34(2) . . ? C4 Ru3 Ru2 40.91(8) . . ? C26 P1 C20 102.57(16) . . ? C26 P1 C19 101.69(15) . . ? C20 P1 C19 101.06(15) . . ? C26 P1 Ru3 117.02(11) . . ? C20 P1 Ru3 116.42(11) . . ? C19 P1 Ru3 115.64(11) . . ? C32 P2 C38 101.76(16) . . ? C32 P2 C19 108.37(16) . . ? C38 P2 C19 97.93(15) . . ? C32 P2 Ru2 115.36(11) . . ? C38 P2 Ru2 121.57(12) . . ? C19 P2 Ru2 109.99(11) . . ? C11 P3 C15 100.34(16) . . ? C11 P3 Ru1 116.28(12) . . ? C15 P3 Ru1 114.34(12) . . ? C11 P3 Ru3 114.10(12) . . ? C15 P3 Ru3 117.33(12) . . ? Ru1 P3 Ru3 95.52(3) . . ? C10 S1 Ru1 101.04(13) . . ? C10 S1 Ru2 107.11(13) . . ? Ru1 S1 Ru2 67.49(3) . . ? C14 S2 C11 92.27(19) . . ? C18 S3 C15 91.94(19) . . ? O1 C1 Ru1 178.9(3) . . ? O2 C2 Ru1 179.3(4) . . ? O3 C3 Ru2 177.7(4) . . ? O4 C4 Ru2 159.3(3) . . ? O4 C4 Ru3 122.0(3) . . ? Ru2 C4 Ru3 78.67(12) . . ? O5 C5 Ru3 179.1(3) . . ? O6 C6 Ru3 176.3(3) . . ? C8 C7 Ru2 131.0(3) . . ? C8 C7 Ru3 137.8(3) . . ? Ru2 C7 Ru3 89.02(13) . . ? C8 C7 Ru1 75.1(2) . . ? Ru2 C7 Ru1 77.48(11) . . ? Ru3 C7 Ru1 107.32(14) . . ? C7 C8 C9 121.7(3) . . ? C7 C8 Ru1 69.96(19) . . ? C9 C8 Ru1 109.1(2) . . ? C10 C9 C8 122.1(4) . . ? C9 C10 S1 119.0(3) . . ? C12 C11 S2 111.3(3) . . ? C12 C11 P3 125.7(3) . . ? S2 C11 P3 122.6(2) . . ? C11 C12 C13 110.1(3) . . ? C14 C13 C12 114.4(4) . . ? C13 C14 S2 111.8(3) . . ? C16 C15 S3 111.6(3) . . ? C16 C15 P3 126.4(3) . . ? S3 C15 P3 121.0(2) . . ? C17 C16 C15 108.2(3) . . ? C18 C17 C16 115.1(4) . . ? C17 C18 S3 113.1(3) . . ? P2 C19 P1 118.74(18) . . ? C25 C20 C21 118.1(3) . . ? C25 C20 P1 120.8(3) . . ? C21 C20 P1 121.1(3) . . ? C20 C21 C22 120.4(4) . . ? C23 C22 C21 120.7(4) . . ? C22 C23 C24 119.6(4) . . ? C25 C24 C23 120.3(4) . . ? C24 C25 C20 121.1(4) . . ? C27 C26 C31 118.6(3) . . ? C27 C26 P1 121.1(3) . . ? C31 C26 P1 120.1(3) . . ? C28 C27 C26 120.2(4) . . ? C29 C28 C27 120.5(4) . . ? C28 C29 C30 120.4(4) . . ? C29 C30 C31 119.7(4) . . ? C30 C31 C26 120.6(3) . . ? C33 C32 C37 119.4(3) . . ? C33 C32 P2 123.5(3) . . ? C37 C32 P2 116.7(3) . . ? C32 C33 C34 120.0(4) . . ? C35 C34 C33 120.5(4) . . ? C34 C35 C36 120.3(4) . . ? C35 C36 C37 120.1(4) . . ? C36 C37 C32 119.8(4) . . ? C39 C38 C43 118.7(3) . . ? C39 C38 P2 121.3(3) . . ? C43 C38 P2 119.9(3) . . ? C40 C39 C38 120.0(3) . . ? C41 C40 C39 120.3(4) . . ? C40 C41 C42 120.0(4) . . ? C43 C42 C41 120.6(4) . . ? C42 C43 C38 120.4(3) . . ? Cl2 C50 Cl1 112.2(3) . . ? 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 C2 Ru1 Ru2 C4 74.63(17) . . . . ? C1 Ru1 Ru2 C4 -150.3(4) . . . . ? C7 Ru1 Ru2 C4 -88.26(17) . . . . ? P3 Ru1 Ru2 C4 -17.08(13) . . . . ? C8 Ru1 Ru2 C4 -111.04(16) . . . . ? S1 Ru1 Ru2 C4 164.48(13) . . . . ? C2 Ru1 Ru2 C3 -15.89(18) . . . . ? C1 Ru1 Ru2 C3 119.2(4) . . . . ? C7 Ru1 Ru2 C3 -178.78(17) . . . . ? P3 Ru1 Ru2 C3 -107.60(13) . . . . ? C8 Ru1 Ru2 C3 158.44(16) . . . . ? S1 Ru1 Ru2 C3 73.96(13) . . . . ? C2 Ru1 Ru2 C7 162.89(16) . . . . ? C1 Ru1 Ru2 C7 -62.0(4) . . . . ? P3 Ru1 Ru2 C7 71.17(12) . . . . ? C8 Ru1 Ru2 C7 -22.78(14) . . . . ? S1 Ru1 Ru2 C7 -107.26(12) . . . . ? C2 Ru1 Ru2 P2 -151.82(13) . . . . ? C1 Ru1 Ru2 P2 -16.8(4) . . . . ? C7 Ru1 Ru2 P2 45.29(12) . . . . ? P3 Ru1 Ru2 P2 116.46(5) . . . . ? C8 Ru1 Ru2 P2 22.51(10) . . . . ? S1 Ru1 Ru2 P2 -61.98(5) . . . . ? C2 Ru1 Ru2 S1 -89.85(12) . . . . ? C1 Ru1 Ru2 S1 45.2(4) . . . . ? C7 Ru1 Ru2 S1 107.26(12) . . . . ? P3 Ru1 Ru2 S1 178.44(4) . . . . ? C8 Ru1 Ru2 S1 84.48(10) . . . . ? C2 Ru1 Ru2 Ru3 118.55(12) . . . . ? C1 Ru1 Ru2 Ru3 -106.4(4) . . . . ? C7 Ru1 Ru2 Ru3 -44.34(11) . . . . ? P3 Ru1 Ru2 Ru3 26.83(2) . . . . ? C8 Ru1 Ru2 Ru3 -67.12(9) . . . . ? S1 Ru1 Ru2 Ru3 -151.60(3) . . . . ? C4 Ru2 Ru3 C5 -170.5(2) . . . . ? C3 Ru2 Ru3 C5 143.0(3) . . . . ? C7 Ru2 Ru3 C5 -0.6(2) . . . . ? P2 Ru2 Ru3 C5 -90.18(19) . . . . ? S1 Ru2 Ru3 C5 23.90(19) . . . . ? Ru1 Ru2 Ru3 C5 52.60(19) . . . . ? C4 Ru2 Ru3 C6 13.48(18) . . . . ? C3 Ru2 Ru3 C6 -32.9(2) . . . . ? C7 Ru2 Ru3 C6 -176.60(18) . . . . ? P2 Ru2 Ru3 C6 93.85(13) . . . . ? S1 Ru2 Ru3 C6 -152.07(13) . . . . ? Ru1 Ru2 Ru3 C6 -123.37(13) . . . . ? C4 Ru2 Ru3 C7 -169.92(17) . . . . ? C3 Ru2 Ru3 C7 143.7(2) . . . . ? P2 Ru2 Ru3 C7 -89.55(13) . . . . ? S1 Ru2 Ru3 C7 24.53(13) . . . . ? Ru1 Ru2 Ru3 C7 53.23(12) . . . . ? C4 Ru2 Ru3 P3 110.68(12) . . . . ? C3 Ru2 Ru3 P3 64.25(17) . . . . ? C7 Ru2 Ru3 P3 -79.40(12) . . . . ? P2 Ru2 Ru3 P3 -168.95(3) . . . . ? S1 Ru2 Ru3 P3 -54.87(4) . . . . ? Ru1 Ru2 Ru3 P3 -26.17(2) . . . . ? C4 Ru2 Ru3 P1 -80.57(12) . . . . ? C3 Ru2 Ru3 P1 -127.00(17) . . . . ? C7 Ru2 Ru3 P1 89.34(13) . . . . ? P2 Ru2 Ru3 P1 -0.20(3) . . . . ? S1 Ru2 Ru3 P1 113.88(4) . . . . ? Ru1 Ru2 Ru3 P1 142.57(3) . . . . ? C3 Ru2 Ru3 C4 -46.4(2) . . . . ? C7 Ru2 Ru3 C4 169.92(17) . . . . ? P2 Ru2 Ru3 C4 80.37(12) . . . . ? S1 Ru2 Ru3 C4 -165.55(13) . . . . ? Ru1 Ru2 Ru3 C4 -136.85(12) . . . . ? C5 Ru3 P1 C26 42.59(16) . . . . ? C6 Ru3 P1 C26 134.67(16) . . . . ? C7 Ru3 P1 C26 -59.02(16) . . . . ? P3 Ru3 P1 C26 -50.69(19) . . . . ? C4 Ru3 P1 C26 -144.79(15) . . . . ? Ru2 Ru3 P1 C26 -104.14(12) . . . . ? C5 Ru3 P1 C20 -79.17(17) . . . . ? C6 Ru3 P1 C20 12.91(17) . . . . ? C7 Ru3 P1 C20 179.23(16) . . . . ? P3 Ru3 P1 C20 -172.44(16) . . . . ? C4 Ru3 P1 C20 93.46(15) . . . . ? Ru2 Ru3 P1 C20 134.11(13) . . . . ? C5 Ru3 P1 C19 162.40(16) . . . . ? C6 Ru3 P1 C19 -105.52(16) . . . . ? C7 Ru3 P1 C19 60.80(15) . . . . ? P3 Ru3 P1 C19 69.13(18) . . . . ? C4 Ru3 P1 C19 -24.97(15) . . . . ? Ru2 Ru3 P1 C19 15.68(12) . . . . ? C4 Ru2 P2 C32 167.42(17) . . . . ? C3 Ru2 P2 C32 -108.06(18) . . . . ? C7 Ru2 P2 C32 61.97(16) . . . . ? S1 Ru2 P2 C32 -22.14(13) . . . . ? Ru1 Ru2 P2 C32 25.92(14) . . . . ? Ru3 Ru2 P2 C32 108.21(13) . . . . ? C4 Ru2 P2 C38 -68.81(17) . . . . ? C3 Ru2 P2 C38 15.71(18) . . . . ? C7 Ru2 P2 C38 -174.26(16) . . . . ? S1 Ru2 P2 C38 101.63(13) . . . . ? Ru1 Ru2 P2 C38 149.70(13) . . . . ? Ru3 Ru2 P2 C38 -128.01(13) . . . . ? C4 Ru2 P2 C19 44.50(16) . . . . ? C3 Ru2 P2 C19 129.02(17) . . . . ? C7 Ru2 P2 C19 -60.95(15) . . . . ? S1 Ru2 P2 C19 -145.06(12) . . . . ? Ru1 Ru2 P2 C19 -96.99(12) . . . . ? Ru3 Ru2 P2 C19 -14.70(12) . . . . ? C2 Ru1 P3 C11 111.29(18) . . . . ? C1 Ru1 P3 C11 14.38(17) . . . . ? C7 Ru1 P3 C11 -106.49(16) . . . . ? C8 Ru1 P3 C11 -76.38(16) . . . . ? S1 Ru1 P3 C11 -150.02(13) . . . . ? Ru2 Ru1 P3 C11 -152.36(13) . . . . ? C2 Ru1 P3 C15 -5.01(18) . . . . ? C1 Ru1 P3 C15 -101.92(17) . . . . ? C7 Ru1 P3 C15 137.21(15) . . . . ? C8 Ru1 P3 C15 167.33(15) . . . . ? S1 Ru1 P3 C15 93.69(14) . . . . ? Ru2 Ru1 P3 C15 91.34(13) . . . . ? C2 Ru1 P3 Ru3 -128.37(12) . . . . ? C1 Ru1 P3 Ru3 134.72(12) . . . . ? C7 Ru1 P3 Ru3 13.85(9) . . . . ? C8 Ru1 P3 Ru3 43.96(9) . . . . ? S1 Ru1 P3 Ru3 -29.68(7) . . . . ? Ru2 Ru1 P3 Ru3 -32.02(3) . . . . ? C5 Ru3 P3 C11 4.80(16) . . . . ? C6 Ru3 P3 C11 -87.10(17) . . . . ? C7 Ru3 P3 C11 106.83(16) . . . . ? P1 Ru3 P3 C11 98.31(18) . . . . ? C4 Ru3 P3 C11 -169.51(15) . . . . ? Ru2 Ru3 P3 C11 152.25(13) . . . . ? C5 Ru3 P3 C15 121.70(17) . . . . ? C6 Ru3 P3 C15 29.79(17) . . . . ? C7 Ru3 P3 C15 -136.27(16) . . . . ? P1 Ru3 P3 C15 -144.79(17) . . . . ? C4 Ru3 P3 C15 -52.61(16) . . . . ? Ru2 Ru3 P3 C15 -90.85(13) . . . . ? C5 Ru3 P3 Ru1 -117.23(11) . . . . ? C6 Ru3 P3 Ru1 150.86(11) . . . . ? C7 Ru3 P3 Ru1 -15.20(10) . . . . ? P1 Ru3 P3 Ru1 -23.72(15) . . . . ? C4 Ru3 P3 Ru1 68.46(9) . . . . ? Ru2 Ru3 P3 Ru1 30.22(3) . . . . ? C2 Ru1 S1 C10 -160.42(17) . . . . ? C1 Ru1 S1 C10 -62.59(17) . . . . ? C7 Ru1 S1 C10 58.69(15) . . . . ? P3 Ru1 S1 C10 101.32(14) . . . . ? C8 Ru1 S1 C10 23.04(15) . . . . ? Ru2 Ru1 S1 C10 104.10(13) . . . . ? C2 Ru1 S1 Ru2 95.48(12) . . . . ? C1 Ru1 S1 Ru2 -166.69(12) . . . . ? C7 Ru1 S1 Ru2 -45.41(9) . . . . ? P3 Ru1 S1 Ru2 -2.78(7) . . . . ? C8 Ru1 S1 Ru2 -81.07(9) . . . . ? C4 Ru2 S1 C10 -172.7(5) . . . . ? C3 Ru2 S1 C10 158.21(18) . . . . ? C7 Ru2 S1 C10 -42.75(16) . . . . ? P2 Ru2 S1 C10 52.14(14) . . . . ? Ru1 Ru2 S1 C10 -95.12(14) . . . . ? Ru3 Ru2 S1 C10 -60.24(14) . . . . ? C4 Ru2 S1 Ru1 -77.6(5) . . . . ? C3 Ru2 S1 Ru1 -106.67(12) . . . . ? C7 Ru2 S1 Ru1 52.37(9) . . . . ? P2 Ru2 S1 Ru1 147.26(3) . . . . ? Ru3 Ru2 S1 Ru1 34.89(3) . . . . ? C2 Ru1 C1 O1 110(21) . . . . ? C7 Ru1 C1 O1 -76(21) . . . . ? P3 Ru1 C1 O1 -157(21) . . . . ? C8 Ru1 C1 O1 -63(21) . . . . ? S1 Ru1 C1 O1 14(21) . . . . ? Ru2 Ru1 C1 O1 -26(21) . . . . ? C1 Ru1 C2 O2 -72(30) . . . . ? C7 Ru1 C2 O2 116(30) . . . . ? P3 Ru1 C2 O2 -175(100) . . . . ? C8 Ru1 C2 O2 60(30) . . . . ? S1 Ru1 C2 O2 38(30) . . . . ? Ru2 Ru1 C2 O2 96(30) . . . . ? C4 Ru2 C3 O3 -126(11) . . . . ? C7 Ru2 C3 O3 -8(11) . . . . ? P2 Ru2 C3 O3 149(11) . . . . ? S1 Ru2 C3 O3 47(11) . . . . ? Ru1 Ru2 C3 O3 -6(11) . . . . ? Ru3 Ru2 C3 O3 -87(11) . . . . ? C3 Ru2 C4 O4 -34.9(9) . . . . ? C7 Ru2 C4 O4 168.4(9) . . . . ? P2 Ru2 C4 O4 72.7(9) . . . . ? S1 Ru2 C4 O4 -63.8(11) . . . . ? Ru1 Ru2 C4 O4 -132.9(8) . . . . ? Ru3 Ru2 C4 O4 175.9(9) . . . . ? C3 Ru2 C4 Ru3 149.18(14) . . . . ? C7 Ru2 C4 Ru3 -7.50(13) . . . . ? P2 Ru2 C4 Ru3 -103.14(7) . . . . ? S1 Ru2 C4 Ru3 120.3(4) . . . . ? Ru1 Ru2 C4 Ru3 51.19(11) . . . . ? C5 Ru3 C4 O4 -31.3(10) . . . . ? C6 Ru3 C4 O4 13.4(3) . . . . ? C7 Ru3 C4 O4 -171.1(3) . . . . ? P3 Ru3 C4 O4 111.9(3) . . . . ? P1 Ru3 C4 O4 -82.2(3) . . . . ? Ru2 Ru3 C4 O4 -178.3(4) . . . . ? C5 Ru3 C4 Ru2 147.0(7) . . . . ? C6 Ru3 C4 Ru2 -168.36(15) . . . . ? C7 Ru3 C4 Ru2 7.14(12) . . . . ? P3 Ru3 C4 Ru2 -69.86(10) . . . . ? P1 Ru3 C4 Ru2 96.07(10) . . . . ? C6 Ru3 C5 O5 -2(20) . . . . ? C7 Ru3 C5 O5 -179(100) . . . . ? P3 Ru3 C5 O5 -102(20) . . . . ? P1 Ru3 C5 O5 92(20) . . . . ? C4 Ru3 C5 O5 42(20) . . . . ? Ru2 Ru3 C5 O5 -179(100) . . . . ? C5 Ru3 C6 O6 0(6) . . . . ? C7 Ru3 C6 O6 168(5) . . . . ? P3 Ru3 C6 O6 90(6) . . . . ? P1 Ru3 C6 O6 -92(6) . . . . ? C4 Ru3 C6 O6 -174(6) . . . . ? Ru2 Ru3 C6 O6 178(100) . . . . ? C4 Ru2 C7 C8 174.2(3) . . . . ? C3 Ru2 C7 C8 59.9(5) . . . . ? P2 Ru2 C7 C8 -97.6(3) . . . . ? S1 Ru2 C7 C8 5.0(3) . . . . ? Ru1 Ru2 C7 C8 57.1(3) . . . . ? Ru3 Ru2 C7 C8 165.1(4) . . . . ? C4 Ru2 C7 Ru3 9.10(15) . . . . ? C3 Ru2 C7 Ru3 -105.2(3) . . . . ? P2 Ru2 C7 Ru3 97.26(9) . . . . ? S1 Ru2 C7 Ru3 -160.12(10) . . . . ? Ru1 Ru2 C7 Ru3 -107.98(12) . . . . ? C4 Ru2 C7 Ru1 117.09(12) . . . . ? C3 Ru2 C7 Ru1 2.8(4) . . . . ? P2 Ru2 C7 Ru1 -154.76(6) . . . . ? S1 Ru2 C7 Ru1 -52.14(6) . . . . ? Ru3 Ru2 C7 Ru1 107.98(12) . . . . ? C5 Ru3 C7 C8 16.4(4) . . . . ? C6 Ru3 C7 C8 -151.1(5) . . . . ? P3 Ru3 C7 C8 -70.5(4) . . . . ? P1 Ru3 C7 C8 107.5(4) . . . . ? C4 Ru3 C7 C8 -169.8(4) . . . . ? Ru2 Ru3 C7 C8 -163.2(4) . . . . ? C5 Ru3 C7 Ru2 179.65(13) . . . . ? C6 Ru3 C7 Ru2 12.2(6) . . . . ? P3 Ru3 C7 Ru2 92.76(9) . . . . ? P1 Ru3 C7 Ru2 -89.29(9) . . . . ? C4 Ru3 C7 Ru2 -6.60(11) . . . . ? C5 Ru3 C7 Ru1 103.09(16) . . . . ? C6 Ru3 C7 Ru1 -64.4(6) . . . . ? P3 Ru3 C7 Ru1 16.20(10) . . . . ? P1 Ru3 C7 Ru1 -165.85(12) . . . . ? C4 Ru3 C7 Ru1 -83.16(14) . . . . ? Ru2 Ru3 C7 Ru1 -76.56(13) . . . . ? C2 Ru1 C7 C8 -166.4(2) . . . . ? C1 Ru1 C7 C8 22.2(3) . . . . ? P3 Ru1 C7 C8 119.1(2) . . . . ? S1 Ru1 C7 C8 -84.1(2) . . . . ? Ru2 Ru1 C7 C8 -139.0(2) . . . . ? C2 Ru1 C7 Ru2 -27.4(3) . . . . ? C1 Ru1 C7 Ru2 161.23(13) . . . . ? P3 Ru1 C7 Ru2 -101.87(9) . . . . ? C8 Ru1 C7 Ru2 139.0(2) . . . . ? S1 Ru1 C7 Ru2 54.91(7) . . . . ? C2 Ru1 C7 Ru3 57.6(3) . . . . ? C1 Ru1 C7 Ru3 -113.79(17) . . . . ? P3 Ru1 C7 Ru3 -16.89(10) . . . . ? C8 Ru1 C7 Ru3 -136.0(3) . . . . ? S1 Ru1 C7 Ru3 139.89(14) . . . . ? Ru2 Ru1 C7 Ru3 84.98(14) . . . . ? Ru2 C7 C8 C9 42.6(5) . . . . ? Ru3 C7 C8 C9 -159.9(3) . . . . ? Ru1 C7 C8 C9 100.6(3) . . . . ? Ru2 C7 C8 Ru1 -58.0(3) . . . . ? Ru3 C7 C8 Ru1 99.5(3) . . . . ? C2 Ru1 C8 C7 66.9(10) . . . . ? C1 Ru1 C8 C7 -161.5(2) . . . . ? P3 Ru1 C8 C7 -57.8(2) . . . . ? S1 Ru1 C8 C7 88.69(19) . . . . ? Ru2 Ru1 C8 C7 29.69(18) . . . . ? C2 Ru1 C8 C9 -50.8(10) . . . . ? C1 Ru1 C8 C9 80.8(2) . . . . ? C7 Ru1 C8 C9 -117.7(3) . . . . ? P3 Ru1 C8 C9 -175.5(2) . . . . ? S1 Ru1 C8 C9 -29.0(2) . . . . ? Ru2 Ru1 C8 C9 -88.0(2) . . . . ? C7 C8 C9 C10 -48.6(5) . . . . ? Ru1 C8 C9 C10 29.1(4) . . . . ? C8 C9 C10 S1 -6.7(5) . . . . ? Ru1 S1 C10 C9 -18.1(3) . . . . ? Ru2 S1 C10 C9 51.6(3) . . . . ? C14 S2 C11 C12 -1.8(3) . . . . ? C14 S2 C11 P3 -175.5(2) . . . . ? C15 P3 C11 C12 146.6(3) . . . . ? Ru1 P3 C11 C12 22.8(4) . . . . ? Ru3 P3 C11 C12 -87.0(3) . . . . ? C15 P3 C11 S2 -40.6(3) . . . . ? Ru1 P3 C11 S2 -164.46(16) . . . . ? Ru3 P3 C11 S2 85.8(2) . . . . ? S2 C11 C12 C13 2.4(4) . . . . ? P3 C11 C12 C13 175.9(3) . . . . ? C11 C12 C13 C14 -1.9(5) . . . . ? C12 C13 C14 S2 0.6(5) . . . . ? C11 S2 C14 C13 0.7(3) . . . . ? C18 S3 C15 C16 1.4(3) . . . . ? C18 S3 C15 P3 170.9(2) . . . . ? C11 P3 C15 C16 -44.0(3) . . . . ? Ru1 P3 C15 C16 81.2(3) . . . . ? Ru3 P3 C15 C16 -168.1(3) . . . . ? C11 P3 C15 S3 148.2(2) . . . . ? Ru1 P3 C15 S3 -86.6(2) . . . . ? Ru3 P3 C15 S3 24.1(3) . . . . ? S3 C15 C16 C17 -1.2(4) . . . . ? P3 C15 C16 C17 -170.0(3) . . . . ? C15 C16 C17 C18 0.3(5) . . . . ? C16 C17 C18 S3 0.7(5) . . . . ? C15 S3 C18 C17 -1.2(4) . . . . ? C32 P2 C19 P1 -97.0(2) . . . . ? C38 P2 C19 P1 157.7(2) . . . . ? Ru2 P2 C19 P1 29.9(2) . . . . ? C26 P1 C19 P2 96.1(2) . . . . ? C20 P1 C19 P2 -158.4(2) . . . . ? Ru3 P1 C19 P2 -31.8(2) . . . . ? C26 P1 C20 C25 -28.6(3) . . . . ? C19 P1 C20 C25 -133.4(3) . . . . ? Ru3 P1 C20 C25 100.5(3) . . . . ? C26 P1 C20 C21 154.5(3) . . . . ? C19 P1 C20 C21 49.8(3) . . . . ? Ru3 P1 C20 C21 -76.4(3) . . . . ? C25 C20 C21 C22 1.9(5) . . . . ? P1 C20 C21 C22 178.9(3) . . . . ? C20 C21 C22 C23 -1.2(6) . . . . ? C21 C22 C23 C24 0.1(6) . . . . ? C22 C23 C24 C25 0.3(6) . . . . ? C23 C24 C25 C20 0.5(6) . . . . ? C21 C20 C25 C24 -1.5(6) . . . . ? P1 C20 C25 C24 -178.5(3) . . . . ? C20 P1 C26 C27 136.9(3) . . . . ? C19 P1 C26 C27 -118.8(3) . . . . ? Ru3 P1 C26 C27 8.2(3) . . . . ? C20 P1 C26 C31 -47.1(3) . . . . ? C19 P1 C26 C31 57.2(3) . . . . ? Ru3 P1 C26 C31 -175.8(2) . . . . ? C31 C26 C27 C28 -1.5(5) . . . . ? P1 C26 C27 C28 174.5(3) . . . . ? C26 C27 C28 C29 1.4(6) . . . . ? C27 C28 C29 C30 -0.1(7) . . . . ? C28 C29 C30 C31 -1.1(7) . . . . ? C29 C30 C31 C26 1.0(6) . . . . ? C27 C26 C31 C30 0.3(5) . . . . ? P1 C26 C31 C30 -175.8(3) . . . . ? C38 P2 C32 C33 128.8(3) . . . . ? C19 P2 C32 C33 26.2(3) . . . . ? Ru2 P2 C32 C33 -97.5(3) . . . . ? C38 P2 C32 C37 -58.5(3) . . . . ? C19 P2 C32 C37 -161.1(3) . . . . ? Ru2 P2 C32 C37 75.2(3) . . . . ? C37 C32 C33 C34 -0.4(5) . . . . ? P2 C32 C33 C34 172.1(3) . . . . ? C32 C33 C34 C35 0.1(6) . . . . ? C33 C34 C35 C36 0.9(6) . . . . ? C34 C35 C36 C37 -1.7(6) . . . . ? C35 C36 C37 C32 1.4(6) . . . . ? C33 C32 C37 C36 -0.4(5) . . . . ? P2 C32 C37 C36 -173.4(3) . . . . ? C32 P2 C38 C39 138.1(3) . . . . ? C19 P2 C38 C39 -111.1(3) . . . . ? Ru2 P2 C38 C39 8.2(4) . . . . ? C32 P2 C38 C43 -45.8(3) . . . . ? C19 P2 C38 C43 64.9(3) . . . . ? Ru2 P2 C38 C43 -175.7(2) . . . . ? C43 C38 C39 C40 0.2(6) . . . . ? P2 C38 C39 C40 176.3(3) . . . . ? C38 C39 C40 C41 -1.0(6) . . . . ? C39 C40 C41 C42 1.2(6) . . . . ? C40 C41 C42 C43 -0.7(6) . . . . ? C41 C42 C43 C38 0.0(6) . . . . ? C39 C38 C43 C42 0.3(5) . . . . ? P2 C38 C43 C42 -175.9(3) . . . . ? _diffrn_measured_fraction_theta_max 0.962 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 0.996 _refine_diff_density_max 2.056 _refine_diff_density_min -0.623 _refine_diff_density_rms 0.126