# Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2000 # CCDC Number: 186/2112 data_rp025 _audit_creation_method SHELXL _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_sum 'C59 H59 O5 P4 Ru2' _chemical_formula_weight 1174.08 _chemical_melting_point ? _chemical_compound_source ? 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)/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 11.583(1) _cell_length_b 28.557(3) _cell_length_c 16.783(2) _cell_angle_alpha 90.00 _cell_angle_beta 97.817(1) _cell_angle_gamma 90.00 _cell_volume 5499.7(9) _cell_formula_units_Z 4 _cell_measurement_temperature 296(2) _cell_measurement_reflns_used 'reflections from 60 data frames' _cell_measurement_theta_min 1.47 _cell_measurement_theta_max 28.29 _exptl_crystal_description block _exptl_crystal_colour 'dark red' _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.40 _exptl_crystal_size_min 0.30 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.418 _exptl_crystal_density_method ? _exptl_crystal_F_000 2404 _exptl_absorpt_coefficient_mu 0.713 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.711622 _exptl_absorpt_correction_T_max 0.801474 _exptl_special_details ; ? ; _diffrn_ambient_temperature 296(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 'Siemens SMART CCD' _diffrn_measurement_method 'hemisphere scans' _diffrn_standards_number '50 standard frames at start and end' _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% <1 _diffrn_reflns_number 20998 _diffrn_reflns_av_R_equivalents 0.0306 _diffrn_reflns_av_sigmaI/netI 0.0364 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -37 _diffrn_reflns_limit_k_max 36 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_theta_min 1.42 _diffrn_reflns_theta_max 22.50 _reflns_number_total 7115 _reflns_number_observed 5848 _reflns_observed_criterion >2sigma(I) _computing_data_collection 'Siemens SMART' _computing_cell_refinement 'Siemens SAINT' _computing_data_reduction 'Siemens SHELXTL XPREP' _computing_structure_solution 'SHELXS-86 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-93 (Sheldrick, 1993)' _computing_molecular_graphics 'Siemens SHELXTL XP' _computing_publication_material 'Siemens SHELXTL XCIF' _refine_special_details ; Refinement on F^2^ for ALL reflections except for 5 with very negative F^2^ or flagged by the user for potential systematic errors. Weighted R-factors wR and all goodnesses 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 observed criterion of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs 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 w=1/[\s^2^(Fo^2^)+(0.0351P)^2^+8.4654P] 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 idealized _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 7110 _refine_ls_number_parameters 631 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0560 _refine_ls_R_factor_obs 0.0414 _refine_ls_wR_factor_all 0.0955 _refine_ls_wR_factor_obs 0.0890 _refine_ls_goodness_of_fit_all 1.114 _refine_ls_goodness_of_fit_obs 1.168 _refine_ls_restrained_S_all 1.126 _refine_ls_restrained_S_obs 1.168 _refine_ls_shift/esd_max 0.022 _refine_ls_shift/esd_mean 0.001 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_group Ru1 Ru 0.88085(3) 0.157469(13) 0.75451(2) 0.03317(12) Uani 1 d . . Ru2 Ru 0.72978(3) 0.106572(14) 0.84623(2) 0.03513(13) Uani 1 d . . P1 P 0.83963(11) 0.22781(4) 0.81512(8) 0.0376(3) Uani 1 d . . P2 P 0.66120(11) 0.17621(5) 0.89884(7) 0.0379(3) Uani 1 d . . P3 P 0.94706(10) 0.08842(4) 0.70302(7) 0.0324(3) Uani 1 d . . P4 P 0.80603(11) 0.03367(4) 0.81114(7) 0.0352(3) Uani 1 d . . C1 C 0.8894(5) 0.1880(2) 0.6577(4) 0.057(2) Uani 1 d . . C2 C 0.6969(5) 0.1351(2) 0.7359(3) 0.0400(12) Uani 1 d . . C3 C 0.5936(5) 0.0777(2) 0.8645(3) 0.0493(14) Uani 1 d . . C4 C 0.9476(4) 0.0392(2) 0.7735(3) 0.0386(12) Uani 1 d . . H4A H 1.0085(4) 0.0439(2) 0.8184(3) 0.046 Uiso 1 calc R . H4B H 0.9645(4) 0.0104(2) 0.7466(3) 0.046 Uiso 1 calc R . C5 C 0.6922(4) 0.2289(2) 0.8427(3) 0.0425(12) Uani 1 d . . H5A H 0.6363(4) 0.2312(2) 0.7943(3) 0.051 Uiso 1 calc R . H5B H 0.6834(4) 0.2563(2) 0.8753(3) 0.051 Uiso 1 calc R . C11 C 0.7554(6) 0.3074(2) 0.7242(3) 0.060(2) Uani 1 d . . H11A H 0.6821(6) 0.3007(2) 0.7380(3) 0.072 Uiso 1 calc R . C12 C 0.7699(7) 0.3462(2) 0.6733(4) 0.077(2) Uani 1 d . . H12A H 0.7069(7) 0.3650(2) 0.6535(4) 0.092 Uiso 1 calc R . C13 C 0.8788(9) 0.3551(2) 0.6543(4) 0.088(2) Uani 1 d . . H13A H 0.8888(9) 0.3803(2) 0.6208(4) 0.106 Uiso 1 calc R . C14 C 0.9736(7) 0.3286(2) 0.6826(4) 0.085(2) Uani 1 d . . H14A H 1.0468(7) 0.3358(2) 0.6691(4) 0.103 Uiso 1 calc R . C15 C 0.9590(6) 0.2911(2) 0.7311(4) 0.070(2) Uani 1 d . . H15A H 1.0229(6) 0.2726(2) 0.7500(4) 0.084 Uiso 1 calc R . C16 C 0.8490(5) 0.2800(2) 0.7528(3) 0.0478(14) Uani 1 d . . C21 C 0.9920(5) 0.2132(2) 0.9587(3) 0.058(2) Uani 1 d . . H21A H 0.9905(5) 0.1819(2) 0.9433(3) 0.069 Uiso 1 calc R . C22 C 1.0559(5) 0.2269(3) 1.0313(4) 0.075(2) Uani 1 d . . H22A H 1.0955(5) 0.2045(3) 1.0648(4) 0.090 Uiso 1 calc R . C23 C 1.0609(6) 0.2735(3) 1.0540(4) 0.083(2) Uani 1 d . . H23A H 1.1057(6) 0.2826(3) 1.1017(4) 0.099 Uiso 1 calc R . C24 C 0.9988(7) 0.3062(3) 1.0054(4) 0.087(2) Uani 1 d . . H24A H 1.0011(7) 0.3376(3) 1.0206(4) 0.104 Uiso 1 calc R . C25 C 0.9329(6) 0.2927(2) 0.9339(4) 0.072(2) Uani 1 d . . H25A H 0.8899(6) 0.3150(2) 0.9022(4) 0.086 Uiso 1 calc R . C26 C 0.9304(4) 0.2465(2) 0.9092(3) 0.0442(13) Uani 1 d . . C31 C 0.4481(5) 0.1906(3) 0.9622(4) 0.077(2) Uani 1 d . . H31A H 0.4926(5) 0.1939(3) 1.0123(4) 0.093 Uiso 1 calc R . C32 C 0.3284(6) 0.1947(3) 0.9547(5) 0.100(3) Uani 1 d . . H32A H 0.2926(6) 0.2010(3) 0.9998(5) 0.121 Uiso 1 calc R . C33 C 0.2615(6) 0.1894(3) 0.8809(4) 0.079(2) Uani 1 d . . H33A H 0.1809(6) 0.1924(3) 0.8765(4) 0.095 Uiso 1 calc R . C34 C 0.3131(5) 0.1797(2) 0.8141(4) 0.063(2) Uani 1 d . . H34A H 0.2677(5) 0.1757(2) 0.7645(4) 0.075 Uiso 1 calc R . C35 C 0.4321(5) 0.1759(2) 0.8209(3) 0.061(2) Uani 1 d . . H35A H 0.4667(5) 0.1694(2) 0.7752(3) 0.073 Uiso 1 calc R . C36 C 0.5023(4) 0.1816(2) 0.8944(3) 0.0460(13) Uani 1 d . . C41 C 0.7768(5) 0.1557(2) 1.0510(3) 0.062(2) Uani 1 d . . H41A H 0.7847(5) 0.1260(2) 1.0299(3) 0.074 Uiso 1 calc R . C42 C 0.8240(6) 0.1655(3) 1.1305(4) 0.088(2) Uani 1 d . . H42A H 0.8627(6) 0.1423(3) 1.1626(4) 0.105 Uiso 1 calc R . C43 C 0.8125(8) 0.2097(3) 1.1604(4) 0.109(3) Uani 1 d . . H43A H 0.8449(8) 0.2164(3) 1.2129(4) 0.131 Uiso 1 calc R . C44 C 0.7546(8) 0.2441(3) 1.1147(4) 0.105(3) Uani 1 d . . H44A H 0.7468(8) 0.2738(3) 1.1362(4) 0.126 Uiso 1 calc R . C45 C 0.7076(6) 0.2345(2) 1.0363(3) 0.073(2) Uani 1 d . . H45A H 0.6685(6) 0.2579(2) 1.0050(3) 0.087 Uiso 1 calc R . C46 C 0.7181(5) 0.1904(2) 1.0039(3) 0.0468(13) Uani 1 d . . C51 C 0.6267(4) 0.0176(2) 0.6840(3) 0.0520(14) Uani 1 d . . H51A H 0.6030(4) 0.0480(2) 0.6936(3) 0.062 Uiso 1 calc R . C52 C 0.5673(5) -0.0083(2) 0.6210(4) 0.064(2) Uani 1 d . . H52A H 0.5055(5) 0.0053(2) 0.5877(4) 0.077 Uiso 1 calc R . C53 C 0.5991(6) -0.0533(3) 0.6075(4) 0.071(2) Uani 1 d . . H53A H 0.5579(6) -0.0704(3) 0.5659(4) 0.086 Uiso 1 calc R . C54 C 0.6915(6) -0.0733(2) 0.6552(4) 0.069(2) Uani 1 d . . H54A H 0.7137(6) -0.1039(2) 0.6456(4) 0.083 Uiso 1 calc R . C55 C 0.7518(5) -0.0476(2) 0.7180(3) 0.057(2) Uani 1 d . . H55A H 0.8138(5) -0.0614(2) 0.7507(3) 0.069 Uiso 1 calc R . C56 C 0.7209(4) -0.0018(2) 0.7326(3) 0.0373(12) Uani 1 d . . C61 C 0.9416(5) -0.0331(2) 0.9109(3) 0.057(2) Uani 1 d . . H61A H 1.0026(5) -0.0266(2) 0.8819(3) 0.069 Uiso 1 calc R . C62 C 0.9570(6) -0.0663(2) 0.9725(4) 0.073(2) Uani 1 d . . H62A H 1.0285(6) -0.0814(2) 0.9843(4) 0.087 Uiso 1 calc R . C63 C 0.8683(6) -0.0770(2) 1.0157(4) 0.069(2) Uani 1 d . . H63A H 0.8794(6) -0.0990(2) 1.0569(4) 0.083 Uiso 1 calc R . C64 C 0.7641(6) -0.0552(2) 0.9977(4) 0.070(2) Uani 1 d . . H64A H 0.7029(6) -0.0626(2) 1.0260(4) 0.084 Uiso 1 calc R . C65 C 0.7483(5) -0.0215(2) 0.9370(3) 0.060(2) Uani 1 d . . H65A H 0.6767(5) -0.0065(2) 0.9260(3) 0.072 Uiso 1 calc R . C66 C 0.8371(4) -0.0100(2) 0.8927(3) 0.0412(12) Uani 1 d . . C71 C 0.7819(4) 0.0898(2) 0.5631(3) 0.0489(14) Uani 1 d . . H71A H 0.7608(4) 0.1190(2) 0.5809(3) 0.059 Uiso 1 calc R . C72 C 0.7244(5) 0.0717(2) 0.4915(3) 0.063(2) Uani 1 d . . H72A H 0.6660(5) 0.0891(2) 0.4615(3) 0.075 Uiso 1 calc R . C73 C 0.7534(6) 0.0283(2) 0.4647(4) 0.069(2) Uani 1 d . . H73A H 0.7141(6) 0.0161(2) 0.4172(4) 0.082 Uiso 1 calc R . C74 C 0.8406(6) 0.0031(2) 0.5085(4) 0.066(2) Uani 1 d . . H74A H 0.8606(6) -0.0262(2) 0.4906(4) 0.079 Uiso 1 calc R . C75 C 0.8992(5) 0.0212(2) 0.5794(3) 0.0522(14) Uani 1 d . . H75A H 0.9590(5) 0.0040(2) 0.6083(3) 0.063 Uiso 1 calc R . C76 C 0.8698(4) 0.0648(2) 0.6079(3) 0.0366(12) Uani 1 d . . C81 C 1.1180(5) 0.1155(2) 0.6109(3) 0.0530(14) Uani 1 d . . H81A H 1.0563(5) 0.1304(2) 0.5798(3) 0.064 Uiso 1 calc R . C82 C 1.2287(5) 0.1196(2) 0.5903(4) 0.064(2) Uani 1 d . . H82A H 1.2409(5) 0.1370(2) 0.5454(4) 0.077 Uiso 1 calc R . C83 C 1.3204(5) 0.0981(2) 0.6355(4) 0.068(2) Uani 1 d . . H83A H 1.3952(5) 0.1012(2) 0.6219(4) 0.082 Uiso 1 calc R . C84 C 1.3020(5) 0.0719(2) 0.7008(4) 0.071(2) Uani 1 d . . H84A H 1.3646(5) 0.0569(2) 0.7309(4) 0.085 Uiso 1 calc R . C85 C 1.1909(5) 0.0674(2) 0.7227(3) 0.0562(15) Uani 1 d . . H85A H 1.1794(5) 0.0497(2) 0.7674(3) 0.067 Uiso 1 calc R . C86 C 1.0970(4) 0.0895(2) 0.6775(3) 0.0389(12) Uani 1 d . . C91 C 0.9764(8) 0.1018(3) 0.3727(7) 0.145(4) Uani 1 d . . H91A H 1.0518(8) 0.0889(3) 0.3687(7) 0.217 Uiso 1 calc R . H91B H 0.9252(8) 0.0958(3) 0.3238(7) 0.217 Uiso 1 calc R . H91C H 0.9452(8) 0.0877(3) 0.4171(7) 0.217 Uiso 1 calc R . C92 C 0.9867(11) 0.1517(3) 0.3854(6) 0.115(3) Uani 1 d . . C93 C 0.8819(11) 0.1783(3) 0.3930(6) 0.158(5) Uani 1 d . . H93A H 0.9016(11) 0.2108(3) 0.4011(6) 0.238 Uiso 1 calc R . H93B H 0.8475(11) 0.1669(3) 0.4382(6) 0.238 Uiso 1 calc R . H93C H 0.8275(11) 0.1749(3) 0.3449(6) 0.238 Uiso 1 calc R . C94 C 1.3803(10) -0.0498(3) 0.9076(7) 0.151(4) Uani 1 d . . H94A H 1.3329(10) -0.0434(3) 0.9490(7) 0.226 Uiso 1 calc R . H94B H 1.4387(10) -0.0259(3) 0.9077(7) 0.226 Uiso 1 calc R . H94C H 1.4175(10) -0.0797(3) 0.9174(7) 0.226 Uiso 1 calc R . C95 C 1.3047(10) -0.0505(3) 0.8267(7) 0.109(3) Uani 1 d . . C96 C 1.3639(10) -0.0600(4) 0.7582(6) 0.165(5) Uani 1 d . . H96A H 1.3085(10) -0.0598(4) 0.7102(6) 0.247 Uiso 1 calc R . H96B H 1.4006(10) -0.0902(4) 0.7645(6) 0.247 Uiso 1 calc R . H96C H 1.4219(10) -0.0364(4) 0.7545(6) 0.247 Uiso 1 calc R . O1 O 0.8948(5) 0.2072(2) 0.5973(3) 0.099(2) Uani 1 d . . O2 O 0.6171(3) 0.13858(13) 0.6864(2) 0.0524(9) Uani 1 d . . O3 O 0.5072(4) 0.05941(15) 0.8750(3) 0.0778(13) Uani 1 d . . O91 O 1.0840(9) 0.1687(3) 0.3946(7) 0.219(5) Uani 1 d . . O92 O 1.2021(7) -0.0451(3) 0.8201(6) 0.196(4) Uani 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 0.0368(2) 0.0289(2) 0.0342(2) -0.0042(2) 0.0063(2) -0.0003(2) Ru2 0.0374(2) 0.0318(2) 0.0367(2) -0.0008(2) 0.0069(2) 0.0010(2) P1 0.0473(8) 0.0290(7) 0.0379(7) -0.0027(6) 0.0107(6) -0.0001(6) P2 0.0415(8) 0.0361(8) 0.0373(7) -0.0017(6) 0.0102(6) 0.0029(6) P3 0.0321(7) 0.0305(7) 0.0349(7) -0.0050(5) 0.0059(6) -0.0014(5) P4 0.0385(7) 0.0299(7) 0.0377(7) -0.0013(6) 0.0063(6) -0.0011(6) C1 0.081(4) 0.040(3) 0.053(4) -0.006(3) 0.019(3) -0.001(3) C2 0.050(3) 0.028(3) 0.044(3) -0.002(2) 0.015(3) 0.004(2) C3 0.048(3) 0.042(3) 0.059(4) 0.005(3) 0.010(3) 0.007(3) C4 0.044(3) 0.032(3) 0.039(3) -0.010(2) 0.006(2) -0.001(2) C5 0.051(3) 0.043(3) 0.035(3) -0.001(2) 0.012(2) 0.005(2) C11 0.088(5) 0.047(4) 0.045(3) -0.003(3) 0.005(3) 0.009(3) C12 0.120(6) 0.048(4) 0.058(4) 0.003(3) -0.001(4) 0.011(4) C13 0.146(8) 0.051(5) 0.071(5) 0.008(4) 0.021(5) -0.017(5) C14 0.106(6) 0.063(5) 0.094(5) 0.013(4) 0.034(5) -0.022(4) C15 0.084(5) 0.049(4) 0.080(5) 0.008(3) 0.022(4) -0.016(3) C16 0.079(4) 0.026(3) 0.040(3) -0.001(2) 0.014(3) 0.001(3) C21 0.056(4) 0.061(4) 0.055(4) -0.014(3) 0.001(3) 0.011(3) C22 0.066(4) 0.100(6) 0.054(4) -0.014(4) -0.008(3) 0.013(4) C23 0.075(5) 0.104(6) 0.064(4) -0.039(5) -0.005(4) -0.006(4) C24 0.121(6) 0.064(5) 0.073(5) -0.028(4) 0.003(5) -0.019(5) C25 0.102(5) 0.045(4) 0.064(4) -0.012(3) -0.002(4) 0.000(3) C26 0.048(3) 0.041(3) 0.045(3) -0.015(3) 0.010(3) 0.000(3) C31 0.057(4) 0.124(6) 0.053(4) 0.005(4) 0.016(3) 0.009(4) C32 0.061(5) 0.173(9) 0.074(5) 0.011(5) 0.032(4) 0.015(5) C33 0.048(4) 0.112(6) 0.081(5) 0.012(4) 0.019(4) 0.004(4) C34 0.043(4) 0.077(4) 0.066(4) -0.007(3) 0.003(3) 0.002(3) C35 0.050(4) 0.079(5) 0.054(4) -0.018(3) 0.007(3) 0.005(3) C36 0.048(3) 0.043(3) 0.050(3) 0.000(3) 0.017(3) 0.005(3) C41 0.068(4) 0.068(4) 0.049(4) 0.002(3) 0.008(3) 0.007(3) C42 0.107(6) 0.099(6) 0.052(4) 0.022(4) -0.010(4) -0.001(5) C43 0.169(9) 0.107(7) 0.047(4) -0.011(5) 0.000(5) -0.035(6) C44 0.193(9) 0.075(5) 0.046(4) -0.009(4) 0.011(5) -0.013(6) C45 0.121(6) 0.055(4) 0.043(4) -0.009(3) 0.011(4) 0.004(4) C46 0.054(3) 0.050(4) 0.039(3) 0.000(3) 0.012(3) -0.003(3) C51 0.043(3) 0.054(4) 0.057(4) -0.001(3) 0.000(3) -0.006(3) C52 0.053(4) 0.075(5) 0.060(4) -0.002(3) -0.008(3) -0.014(3) C53 0.077(5) 0.079(5) 0.056(4) -0.019(4) -0.001(4) -0.030(4) C54 0.087(5) 0.049(4) 0.071(4) -0.017(3) 0.008(4) -0.016(4) C55 0.063(4) 0.044(4) 0.062(4) -0.006(3) -0.002(3) -0.004(3) C56 0.040(3) 0.036(3) 0.037(3) -0.001(2) 0.006(2) -0.004(2) C61 0.052(4) 0.055(4) 0.064(4) 0.009(3) 0.003(3) 0.003(3) C62 0.072(5) 0.062(4) 0.079(5) 0.016(4) -0.007(4) 0.015(3) C63 0.102(5) 0.049(4) 0.052(4) 0.010(3) -0.006(4) 0.004(4) C64 0.089(5) 0.060(4) 0.064(4) 0.021(3) 0.026(4) 0.005(4) C65 0.063(4) 0.056(4) 0.062(4) 0.015(3) 0.014(3) 0.012(3) C66 0.050(3) 0.030(3) 0.043(3) -0.002(2) 0.002(3) 0.000(2) C71 0.043(3) 0.058(4) 0.044(3) -0.009(3) 0.003(3) -0.004(3) C72 0.049(4) 0.087(5) 0.050(4) -0.003(3) -0.003(3) -0.008(3) C73 0.075(5) 0.085(5) 0.046(4) -0.024(4) 0.006(3) -0.030(4) C74 0.084(5) 0.058(4) 0.059(4) -0.026(3) 0.020(4) -0.017(4) C75 0.061(4) 0.044(3) 0.052(3) -0.012(3) 0.006(3) -0.006(3) C76 0.037(3) 0.038(3) 0.036(3) -0.005(2) 0.009(2) -0.010(2) C81 0.042(3) 0.066(4) 0.052(3) 0.000(3) 0.009(3) 0.000(3) C82 0.056(4) 0.068(4) 0.071(4) -0.002(3) 0.022(3) -0.006(3) C83 0.041(4) 0.067(4) 0.100(5) -0.022(4) 0.023(4) -0.011(3) C84 0.036(4) 0.077(5) 0.098(5) 0.000(4) 0.004(3) 0.009(3) C85 0.045(3) 0.059(4) 0.065(4) 0.007(3) 0.007(3) 0.007(3) C86 0.042(3) 0.032(3) 0.044(3) -0.016(2) 0.010(2) -0.007(2) C91 0.136(8) 0.092(7) 0.217(12) -0.016(7) 0.058(8) -0.024(6) C92 0.160(10) 0.076(7) 0.120(7) 0.017(5) 0.051(7) -0.039(7) C93 0.248(14) 0.108(8) 0.131(9) 0.031(7) 0.065(9) 0.047(9) C94 0.203(12) 0.113(8) 0.147(10) -0.030(7) 0.064(9) -0.035(8) C95 0.124(8) 0.068(5) 0.147(9) 0.034(6) 0.057(7) 0.012(5) C96 0.202(11) 0.194(12) 0.112(8) 0.061(8) 0.067(8) 0.065(9) O1 0.176(5) 0.067(3) 0.060(3) 0.018(3) 0.037(3) 0.001(3) O2 0.044(2) 0.060(3) 0.052(2) 0.008(2) 0.000(2) 0.005(2) O3 0.050(3) 0.069(3) 0.117(4) 0.019(3) 0.022(2) -0.010(2) O91 0.234(10) 0.113(6) 0.330(13) 0.014(7) 0.110(9) -0.066(6) O92 0.130(6) 0.155(7) 0.320(12) 0.074(7) 0.088(7) 0.034(5) _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 2.205(5) . ? Ru1 P3 2.3244(13) . ? Ru1 P1 2.3302(13) . ? Ru1 Ru2 2.8768(6) . ? Ru2 C3 1.842(6) . ? Ru2 C2 2.011(5) . ? Ru2 P2 2.3572(13) . ? Ru2 P4 2.3670(13) . ? P1 C16 1.831(5) . ? P1 C5 1.829(5) . ? P1 C26 1.852(5) . ? P2 C5 1.836(5) . ? P2 C46 1.842(5) . ? P2 C36 1.838(5) . ? P3 C4 1.836(5) . ? P3 C86 1.844(5) . ? P3 C76 1.847(5) . ? P4 C4 1.843(5) . ? P4 C56 1.840(5) . ? P4 C66 1.851(5) . ? C1 O1 1.162(6) . ? C2 O2 1.161(5) . ? C3 O3 1.163(6) . ? C11 C16 1.371(7) . ? C11 C12 1.421(8) . ? C12 C13 1.367(10) . ? C13 C14 1.365(10) . ? C14 C15 1.369(8) . ? C15 C16 1.409(8) . ? C21 C26 1.394(7) . ? C21 C22 1.393(8) . ? C22 C23 1.383(9) . ? C23 C24 1.378(9) . ? C24 C25 1.386(8) . ? C25 C26 1.383(7) . ? C31 C32 1.379(8) . ? C31 C36 1.396(7) . ? C32 C33 1.376(9) . ? C33 C34 1.368(8) . ? C34 C35 1.372(7) . ? C35 C36 1.392(7) . ? C41 C46 1.388(7) . ? C41 C42 1.398(8) . ? C42 C43 1.372(10) . ? C43 C44 1.366(11) . ? C44 C45 1.381(9) . ? C45 C46 1.383(7) . ? C51 C56 1.386(7) . ? C51 C52 1.393(7) . ? C52 C53 1.364(9) . ? C53 C54 1.371(8) . ? C54 C55 1.392(8) . ? C55 C56 1.385(7) . ? C61 C66 1.376(7) . ? C61 C62 1.395(8) . ? C62 C63 1.371(9) . ? C63 C64 1.356(8) . ? C64 C65 1.393(8) . ? C65 C66 1.388(7) . ? C71 C76 1.379(7) . ? C71 C72 1.392(7) . ? C72 C73 1.376(8) . ? C73 C74 1.369(9) . ? C74 C75 1.388(7) . ? C75 C76 1.393(7) . ? C81 C82 1.377(7) . ? C81 C86 1.390(7) . ? C82 C83 1.365(8) . ? C83 C84 1.367(8) . ? C84 C85 1.392(8) . ? C85 C86 1.391(7) . ? C91 C92 1.442(11) . ? C92 O91 1.218(11) . ? C92 C93 1.453(13) . ? C94 C95 1.512(13) . ? C95 O92 1.189(10) . ? C95 C96 1.441(12) . ? 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 100.2(2) . . ? C1 Ru1 P3 90.8(2) . . ? C2 Ru1 P3 93.63(12) . . ? C1 Ru1 P1 90.9(2) . . ? C2 Ru1 P1 93.42(12) . . ? P3 Ru1 P1 172.35(5) . . ? C1 Ru1 Ru2 144.4(2) . . ? C2 Ru1 Ru2 44.22(13) . . ? P3 Ru1 Ru2 91.48(3) . . ? P1 Ru1 Ru2 91.51(3) . . ? C3 Ru2 C2 106.0(2) . . ? C3 Ru2 P2 88.6(2) . . ? C2 Ru2 P2 88.36(13) . . ? C3 Ru2 P4 90.2(2) . . ? C2 Ru2 P4 99.10(13) . . ? P2 Ru2 P4 172.48(5) . . ? C3 Ru2 Ru1 155.8(2) . . ? C2 Ru2 Ru1 49.9(2) . . ? P2 Ru2 Ru1 91.99(3) . . ? P4 Ru2 Ru1 92.10(3) . . ? C16 P1 C5 105.1(2) . . ? C16 P1 C26 100.5(2) . . ? C5 P1 C26 102.8(2) . . ? C16 P1 Ru1 114.9(2) . . ? C5 P1 Ru1 112.2(2) . . ? C26 P1 Ru1 119.6(2) . . ? C5 P2 C46 104.0(2) . . ? C5 P2 C36 100.1(2) . . ? C46 P2 C36 104.2(2) . . ? C5 P2 Ru2 113.5(2) . . ? C46 P2 Ru2 116.7(2) . . ? C36 P2 Ru2 116.2(2) . . ? C4 P3 C86 104.0(2) . . ? C4 P3 C76 103.6(2) . . ? C86 P3 C76 99.6(2) . . ? C4 P3 Ru1 112.5(2) . . ? C86 P3 Ru1 116.12(15) . . ? C76 P3 Ru1 119.0(2) . . ? C4 P4 C56 102.5(2) . . ? C4 P4 C66 102.7(2) . . ? C56 P4 C66 101.0(2) . . ? C4 P4 Ru2 112.9(2) . . ? C56 P4 Ru2 118.8(2) . . ? C66 P4 Ru2 116.8(2) . . ? O1 C1 Ru1 179.8(4) . . ? O2 C2 Ru2 136.6(4) . . ? O2 C2 Ru1 137.5(4) . . ? Ru2 C2 Ru1 85.9(2) . . ? O3 C3 Ru2 179.2(5) . . ? P3 C4 P4 111.2(2) . . ? P1 C5 P2 111.8(3) . . ? C16 C11 C12 120.2(6) . . ? C13 C12 C11 118.3(7) . . ? C12 C13 C14 122.7(7) . . ? C13 C14 C15 118.8(7) . . ? C14 C15 C16 121.3(7) . . ? C11 C16 C15 118.7(5) . . ? C11 C16 P1 124.1(5) . . ? C15 C16 P1 117.2(4) . . ? C26 C21 C22 119.8(6) . . ? C23 C22 C21 120.6(6) . . ? C24 C23 C22 119.4(6) . . ? C23 C24 C25 120.4(6) . . ? C26 C25 C24 120.8(6) . . ? C25 C26 C21 119.0(5) . . ? C25 C26 P1 121.1(4) . . ? C21 C26 P1 119.8(4) . . ? C32 C31 C36 119.9(6) . . ? C33 C32 C31 120.6(6) . . ? C34 C33 C32 120.3(6) . . ? C33 C34 C35 119.6(6) . . ? C34 C35 C36 121.5(5) . . ? C31 C36 C35 118.1(5) . . ? C31 C36 P2 122.8(4) . . ? C35 C36 P2 119.1(4) . . ? C46 C41 C42 119.9(6) . . ? C43 C42 C41 119.2(7) . . ? C44 C43 C42 121.4(7) . . ? C43 C44 C45 119.4(7) . . ? C44 C45 C46 120.8(6) . . ? C45 C46 C41 119.3(5) . . ? C45 C46 P2 122.6(4) . . ? C41 C46 P2 118.1(4) . . ? C56 C51 C52 120.2(5) . . ? C53 C52 C51 120.6(6) . . ? C52 C53 C54 120.2(6) . . ? C53 C54 C55 119.5(6) . . ? C56 C55 C54 121.1(6) . . ? C55 C56 C51 118.3(5) . . ? C55 C56 P4 121.4(4) . . ? C51 C56 P4 120.2(4) . . ? C66 C61 C62 120.7(6) . . ? C63 C62 C61 120.9(6) . . ? C64 C63 C62 119.2(6) . . ? C63 C64 C65 120.3(6) . . ? C66 C65 C64 121.5(5) . . ? C61 C66 C65 117.4(5) . . ? C61 C66 P4 124.3(4) . . ? C65 C66 P4 118.2(4) . . ? C76 C71 C72 120.7(5) . . ? C73 C72 C71 120.4(6) . . ? C74 C73 C72 119.5(5) . . ? C73 C74 C75 120.3(6) . . ? C74 C75 C76 120.9(5) . . ? C71 C76 C75 118.1(5) . . ? C71 C76 P3 121.2(4) . . ? C75 C76 P3 120.7(4) . . ? C82 C81 C86 121.2(5) . . ? C83 C82 C81 120.2(6) . . ? C82 C83 C84 119.8(5) . . ? C83 C84 C85 120.9(6) . . ? C86 C85 C84 119.8(6) . . ? C85 C86 C81 118.1(5) . . ? C85 C86 P3 123.8(4) . . ? C81 C86 P3 118.0(4) . . ? O91 C92 C91 118.0(11) . . ? O91 C92 C93 123.4(10) . . ? C91 C92 C93 118.5(10) . . ? O92 C95 C96 121.9(12) . . ? O92 C95 C94 122.1(11) . . ? C96 C95 C94 116.0(10) . . ? _refine_diff_density_max 1.110 _refine_diff_density_min -0.400 _refine_diff_density_rms 0.064 data_ruh _audit_creation_method SHELXL _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_sum 'C55 H44 B F4 O5 P4 Ru2' _chemical_formula_weight 1197.73 _chemical_melting_point ? _chemical_compound_source ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'B' 'B' 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'F' 'F' 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'P' 'P' 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Ru' 'Ru' -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 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 12.4371(11) _cell_length_b 17.804(3) _cell_length_c 27.390(4) _cell_angle_alpha 90.00 _cell_angle_beta 92.511(8) _cell_angle_gamma 90.00 _cell_volume 6059.2(13) _cell_formula_units_Z 4 _cell_measurement_temperature 295(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max 0.04 _exptl_crystal_size_mid 0.01 _exptl_crystal_size_min 0.01 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.313 _exptl_crystal_density_method ? _exptl_crystal_F_000 2412 _exptl_absorpt_coefficient_mu 0.657 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.2354 _exptl_absorpt_correction_T_max 0.2627 _exptl_special_details ; ? ; _diffrn_ambient_temperature 295(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 'Siemens P4' _diffrn_measurement_method '\w scans' _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 21833 _diffrn_reflns_av_R_equivalents 0.1704 _diffrn_reflns_av_sigmaI/netI 0.1792 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -27 _diffrn_reflns_limit_l_max 27 _diffrn_reflns_theta_min 2.00 _diffrn_reflns_theta_max 20.78 _reflns_number_total 6280 _reflns_number_observed 3101 _reflns_observed_criterion >2sigma(I) _computing_data_collection 'Siemens XSCANS' _computing_cell_refinement 'Siemens XSCANS' _computing_data_reduction 'Siemens SHELXTL' _computing_structure_solution 'SHELXS-86 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-93 (Sheldrick, 1993)' _computing_molecular_graphics 'Siemens SHELXTL' _computing_publication_material 'Siemens SHELXTL' _refine_special_details ; Refinement on F^2^ for ALL reflections except for 1072 with very negative F^2^ or flagged by the user for potential systematic errors. Weighted R-factors wR and all goodnesses 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 observed criterion of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs 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 w=1/[\s^2^(Fo^2^)+(0.2516P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment ? _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.0019(6) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 5208 _refine_ls_number_parameters 620 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.2108 _refine_ls_R_factor_obs 0.1154 _refine_ls_wR_factor_all 0.4324 _refine_ls_wR_factor_obs 0.3287 _refine_ls_goodness_of_fit_all 1.064 _refine_ls_goodness_of_fit_obs 1.272 _refine_ls_restrained_S_all 1.155 _refine_ls_restrained_S_obs 1.272 _refine_ls_shift/esd_max 0.465 _refine_ls_shift/esd_mean 0.065 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_thermal_displace_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_group Ru1 Ru 0.18136(15) 0.20990(13) 0.14736(7) 0.0419(8) Uani 1 d . . Ru2 Ru 0.33562(14) 0.12056(13) 0.09203(7) 0.0390(8) Uani 1 d . . P1 P 0.2447(5) 0.3214(4) 0.1110(2) 0.041(2) Uani 1 d . . P2 P 0.1184(5) 0.0994(4) 0.1856(2) 0.042(2) Uani 1 d . . P3 P 0.4027(5) 0.2306(4) 0.0556(2) 0.043(2) Uani 1 d . . P4 P 0.2807(5) 0.0081(4) 0.1313(2) 0.042(2) Uani 1 d . . O1 O 0.1108(13) 0.1494(10) 0.0491(6) 0.047(5) Uani 1 d . . O2 O 0.2526(15) 0.2715(14) 0.2495(7) 0.078(7) Uani 1 d . . O3 O -0.0401(16) 0.2761(13) 0.1473(8) 0.086(7) Uani 1 d . . O4 O 0.5657(16) 0.0927(13) 0.1352(8) 0.082(7) Uani 1 d . . O5 O 0.3655(16) 0.0393(15) -0.0002(8) 0.087(7) Uani 1 d . . C1 C 0.1767(17) 0.1558(13) 0.0814(8) 0.030(6) Uani 1 d . . C2 C 0.2331(17) 0.2468(16) 0.2120(10) 0.047(7) Uani 1 d . . C3 C 0.0514(22) 0.2477(19) 0.1462(10) 0.063(9) Uani 1 d . . C4 C 0.4796(25) 0.0993(17) 0.1219(9) 0.058(8) Uani 1 d . . C5 C 0.3500(23) 0.0748(22) 0.0338(11) 0.073(11) Uani 1 d . . C6 C 0.3786(19) 0.3110(16) 0.0928(8) 0.048(7) Uani 1 d . . H6A H 0.4257(19) 0.3081(16) 0.1219(8) 0.058 Uiso 1 calc R . H6B H 0.3982(19) 0.3556(16) 0.0750(8) 0.058 Uiso 1 calc R . C7 C 0.2239(20) 0.0303(14) 0.1916(8) 0.045(7) Uani 1 d . . H7A H 0.1955(20) -0.0153(14) 0.2056(8) 0.054 Uiso 1 calc R . H7B H 0.2808(20) 0.0490(14) 0.2137(8) 0.054 Uiso 1 calc R . C11 C 0.2491(21) 0.3977(16) 0.1504(10) 0.057(8) Uani 1 d . . C12 C 0.3425(22) 0.4260(16) 0.1759(10) 0.061(8) Uani 1 d . . H12A H 0.4080(22) 0.4042(16) 0.1688(10) 0.073 Uiso 1 calc R . C13 C 0.3452(29) 0.4818(21) 0.2097(14) 0.096(13) Uani 1 d . . H13A H 0.4108(29) 0.4978(21) 0.2237(14) 0.115 Uiso 1 calc R . C14 C 0.2541(36) 0.5139(26) 0.2230(11) 0.111(15) Uani 1 d . . H14A H 0.2570(36) 0.5504(26) 0.2473(11) 0.133 Uiso 1 calc R . C15 C 0.1444(34) 0.4921(20) 0.1990(12) 0.098(13) Uani 1 d . . H15A H 0.0803(34) 0.5150(20) 0.2071(12) 0.118 Uiso 1 calc R . C16 C 0.1488(27) 0.4362(22) 0.1649(13) 0.090(11) Uani 1 d . . H16A H 0.0843(27) 0.4210(22) 0.1496(13) 0.108 Uiso 1 calc R . C21 C 0.1722(19) 0.3622(17) 0.0567(8) 0.051(8) Uani 1 d . . C22 C 0.2108(23) 0.4239(18) 0.0346(12) 0.070(9) Uani 1 d . . H22A H 0.2739(23) 0.4456(18) 0.0475(12) 0.084 Uiso 1 calc R . C23 C 0.1596(27) 0.4568(21) -0.0070(10) 0.077(11) Uani 1 d . . H23A H 0.1877(27) 0.4983(21) -0.0227(10) 0.093 Uiso 1 calc R . C24 C 0.0624(26) 0.4220(23) -0.0229(10) 0.073(10) Uani 1 d . . H24A H 0.0239(26) 0.4410(23) -0.0501(10) 0.087 Uiso 1 calc R . C25 C 0.0261(29) 0.3642(23) -0.0005(15) 0.092(12) Uani 1 d . . H25A H -0.0402(29) 0.3460(23) -0.0122(15) 0.110 Uiso 1 calc R . C26 C 0.0740(21) 0.3258(17) 0.0388(9) 0.056(8) Uani 1 d . . H26A H 0.0464(21) 0.2822(17) 0.0521(9) 0.068 Uiso 1 calc R . C31 C 0.0858(18) 0.1111(16) 0.2460(10) 0.046(7) Uani 1 d . . C32 C -0.0020(24) 0.1605(18) 0.2560(10) 0.067(9) Uani 1 d . . H32A H -0.0407(24) 0.1821(18) 0.2297(10) 0.080 Uiso 1 calc R . C33 C -0.0323(29) 0.1778(24) 0.3036(13) 0.110(14) Uani 1 d . . H33A H -0.0909(29) 0.2087(24) 0.3089(13) 0.132 Uiso 1 calc R . C34 C 0.0341(38) 0.1441(24) 0.3458(15) 0.109(13) Uani 1 d . . H34A H 0.0247(38) 0.1578(24) 0.3781(15) 0.131 Uiso 1 calc R . C35 C 0.1060(28) 0.0941(25) 0.3335(13) 0.091(12) Uani 1 d . . H35A H 0.1443(28) 0.0693(25) 0.3586(13) 0.110 Uiso 1 calc R . C36 C 0.1291(23) 0.0753(19) 0.2853(10) 0.064(9) Uani 1 d . . H36A H 0.1767(23) 0.0360(19) 0.2803(10) 0.077 Uiso 1 calc R . C41 C -0.0040(20) 0.0491(20) 0.1599(10) 0.064(9) Uani 1 d . . C42 C -0.0680(17) 0.0803(17) 0.1214(9) 0.052(8) Uani 1 d . . H42A H -0.0504(17) 0.1257(17) 0.1069(9) 0.062 Uiso 1 calc R . C43 C -0.1559(22) 0.0412(21) 0.1067(10) 0.068(9) Uani 1 d . . H43A H -0.1991(22) 0.0605(21) 0.0811(10) 0.081 Uiso 1 calc R . C44 C -0.1856(22) -0.0248(18) 0.1269(12) 0.062(8) Uani 1 d . . H44A H -0.2489(22) -0.0487(18) 0.1163(12) 0.075 Uiso 1 calc R . C45 C -0.1207(31) -0.0550(22) 0.1630(13) 0.101(13) Uani 1 d . . H45A H -0.1411(31) -0.1009(22) 0.1760(13) 0.121 Uiso 1 calc R . C46 C -0.0256(24) -0.0224(22) 0.1822(10) 0.081(11) Uani 1 d . . H46A H 0.0186(24) -0.0443(22) 0.2065(10) 0.097 Uiso 1 calc R . C51 C 0.1843(16) -0.0518(14) 0.0996(9) 0.033(6) Uani 1 d . . C52 C 0.1664(23) -0.1199(20) 0.1206(10) 0.072(10) Uani 1 d . . H52A H 0.2024(23) -0.1327(20) 0.1499(10) 0.086 Uiso 1 calc R . C53 C 0.0890(28) -0.1738(23) 0.0966(10) 0.094(12) Uani 1 d . . H53A H 0.0753(28) -0.2200(23) 0.1109(10) 0.113 Uiso 1 calc R . C54 C 0.0367(23) -0.1530(20) 0.0514(11) 0.070(10) Uani 1 d . . H54A H -0.0113(23) -0.1852(20) 0.0349(11) 0.084 Uiso 1 calc R . C55 C 0.0600(19) -0.0838(19) 0.0334(10) 0.059(9) Uani 1 d . . H55A H 0.0268(19) -0.0685(19) 0.0039(10) 0.070 Uiso 1 calc R . C56 C 0.1323(19) -0.0349(16) 0.0578(10) 0.053(8) Uani 1 d . . H56A H 0.1445(19) 0.0118(16) 0.0439(10) 0.063 Uiso 1 calc R . C61 C 0.3917(19) -0.0541(17) 0.1449(9) 0.054(8) Uani 1 d . . C62 C 0.4317(28) -0.0702(23) 0.1940(12) 0.098(12) Uani 1 d . . H62A H 0.3989(28) -0.0501(23) 0.2209(12) 0.117 Uiso 1 calc R . C63 C 0.5202(24) -0.1166(20) 0.1996(12) 0.087(12) Uani 1 d . . H63A H 0.5482(24) -0.1266(20) 0.2310(12) 0.104 Uiso 1 calc R . C64 C 0.5697(23) -0.1496(20) 0.1593(11) 0.076(10) Uani 1 d . . H64A H 0.6290(23) -0.1809(20) 0.1641(11) 0.091 Uiso 1 calc R . C65 C 0.5313(23) -0.1355(18) 0.1162(12) 0.070(9) Uani 1 d . . H65A H 0.5630(23) -0.1581(18) 0.0898(12) 0.084 Uiso 1 calc R . C66 C 0.4440(26) -0.0877(17) 0.1069(8) 0.063(9) Uani 1 d . . H66A H 0.4205(26) -0.0782(17) 0.0748(8) 0.075 Uiso 1 calc R . C71 C 0.5508(21) 0.2266(16) 0.0490(9) 0.048(7) Uani 1 d . . C72 C 0.5934(28) 0.1823(21) 0.0162(11) 0.086(11) Uani 1 d . . H72A H 0.5486(28) 0.1531(21) -0.0042(11) 0.103 Uiso 1 calc R . C73 C 0.7022(22) 0.1790(19) 0.0119(10) 0.067(9) Uani 1 d . . H73A H 0.7322(22) 0.1464(19) -0.0102(10) 0.080 Uiso 1 calc R . C74 C 0.7653(23) 0.2240(22) 0.0405(11) 0.073(10) Uani 1 d . . H74A H 0.8394(23) 0.2245(22) 0.0370(11) 0.088 Uiso 1 calc R . C75 C 0.7240(25) 0.2655(23) 0.0721(12) 0.090(12) Uani 1 d . . H75A H 0.7688(25) 0.2966(23) 0.0912(12) 0.107 Uiso 1 calc R . C76 C 0.6204(20) 0.2664(24) 0.0790(13) 0.115(16) Uani 1 d . . H76A H 0.5940(20) 0.2943(24) 0.1045(13) 0.138 Uiso 1 calc R . C81 C 0.3540(21) 0.2600(16) -0.0061(9) 0.048(7) Uani 1 d . . C82 C 0.2683(19) 0.2181(16) -0.0309(9) 0.051(8) Uani 1 d . . H82A H 0.2335(19) 0.1782(16) -0.0164(9) 0.061 Uiso 1 calc R . C83 C 0.2435(22) 0.2411(22) -0.0758(11) 0.068(9) Uani 1 d . . H83A H 0.1893(22) 0.2139(22) -0.0924(11) 0.081 Uiso 1 calc R . C84 C 0.2858(25) 0.2987(20) -0.1014(11) 0.065(9) Uani 1 d . . H84A H 0.2577(25) 0.3129(20) -0.1321(11) 0.078 Uiso 1 calc R . C85 C 0.3706(31) 0.3339(19) -0.0796(12) 0.088(11) Uani 1 d . . H85A H 0.4052(31) 0.3715(19) -0.0965(12) 0.105 Uiso 1 calc R . C86 C 0.4097(21) 0.3145(18) -0.0302(11) 0.067(9) Uani 1 d . . H86A H 0.4697(21) 0.3379(18) -0.0156(11) 0.081 Uiso 1 calc R . B1 B 0.6039(39) 0.2697(31) 0.2095(17) 0.024(12) Uiso 0.50 d P . F1 F 0.6460(26) 0.3264(22) 0.1982(12) 0.081(10) Uiso 0.50 d P . F2 F 0.5177(19) 0.2551(15) 0.1987(8) 0.040(6) Uiso 0.50 d P . F3 F -0.3230(18) 0.2981(15) -0.1502(9) 0.042(7) Uiso 0.50 d P . F4 F -0.2715(27) 0.3721(22) -0.0577(13) 0.085(10) Uiso 0.50 d P . B1' B -0.3040(81) 0.3817(69) -0.1090(38) 0.127(33) Uiso 0.50 d P . 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 0.0351(13) 0.050(2) 0.0408(14) -0.0042(11) 0.0016(9) -0.0018(10) Ru2 0.0354(13) 0.046(2) 0.0358(13) -0.0022(10) 0.0027(9) -0.0013(11) P1 0.036(4) 0.045(5) 0.043(4) -0.002(3) -0.001(3) 0.004(3) P2 0.037(4) 0.051(5) 0.039(4) -0.004(3) 0.006(3) -0.002(3) P3 0.038(4) 0.055(6) 0.036(4) -0.001(3) 0.001(3) -0.003(3) P4 0.039(4) 0.048(5) 0.039(4) -0.001(3) 0.002(3) 0.001(3) O1 0.045(11) 0.044(13) 0.054(12) -0.006(9) 0.015(9) 0.005(9) O2 0.077(14) 0.122(22) 0.034(12) -0.012(12) 0.000(10) -0.007(13) O3 0.060(14) 0.091(20) 0.106(17) 0.000(13) 0.010(11) 0.005(13) O4 0.054(13) 0.099(20) 0.090(16) 0.014(13) -0.019(11) 0.008(12) O5 0.080(15) 0.111(22) 0.071(16) 0.000(15) 0.016(12) 0.014(14) C1 0.030(13) 0.031(17) 0.029(14) -0.002(12) -0.002(11) -0.001(11) C2 0.029(14) 0.064(22) 0.044(17) 0.002(15) -0.025(12) -0.009(13) C3 0.045(18) 0.089(27) 0.055(18) 0.016(17) -0.005(13) 0.020(17) C4 0.074(22) 0.062(24) 0.036(16) 0.006(14) -0.018(14) 0.005(17) C5 0.068(20) 0.111(34) 0.042(19) -0.012(20) 0.022(16) -0.004(19) C6 0.056(16) 0.064(22) 0.024(14) -0.009(13) -0.011(11) 0.002(14) C7 0.070(17) 0.031(18) 0.036(15) 0.009(13) 0.014(12) -0.010(14) C11 0.049(17) 0.041(21) 0.081(21) -0.008(16) 0.013(15) 0.009(15) C12 0.067(20) 0.040(21) 0.075(20) -0.044(17) -0.009(15) 0.015(15) C13 0.076(25) 0.078(31) 0.131(32) -0.009(25) -0.033(22) 0.053(22) C14 0.159(40) 0.135(41) 0.035(20) -0.014(21) -0.026(23) 0.001(33) C15 0.161(36) 0.058(28) 0.076(25) -0.041(21) 0.016(24) 0.037(24) C16 0.085(25) 0.091(33) 0.092(26) 0.007(24) -0.017(19) -0.009(22) C21 0.035(15) 0.080(26) 0.036(16) 0.003(15) 0.006(12) 0.005(15) C22 0.061(20) 0.050(24) 0.098(26) 0.002(20) 0.005(18) -0.024(17) C23 0.105(27) 0.088(29) 0.039(18) 0.026(18) 0.009(17) 0.043(23) C24 0.075(24) 0.094(32) 0.045(19) 0.003(20) -0.036(16) 0.022(20) C25 0.085(25) 0.060(30) 0.131(36) -0.001(25) 0.013(24) 0.026(22) C26 0.075(20) 0.051(21) 0.041(17) 0.007(15) -0.025(14) 0.017(16) C31 0.033(14) 0.044(20) 0.060(19) -0.005(15) -0.008(12) 0.012(13) C32 0.101(24) 0.057(23) 0.043(18) 0.013(15) 0.015(16) -0.004(19) C33 0.105(28) 0.142(40) 0.087(28) -0.001(26) 0.056(23) 0.045(27) C34 0.157(39) 0.078(34) 0.094(31) 0.008(24) 0.008(29) 0.022(28) C35 0.078(25) 0.102(36) 0.093(29) 0.014(24) -0.013(20) -0.007(23) C36 0.083(21) 0.078(26) 0.032(17) -0.019(17) 0.022(15) -0.004(18) C41 0.039(16) 0.093(28) 0.060(20) -0.023(19) 0.013(15) 0.001(17) C42 0.012(14) 0.080(24) 0.061(18) -0.011(16) -0.018(12) -0.008(13) C43 0.059(21) 0.084(29) 0.059(19) 0.014(19) -0.009(15) 0.025(20) C44 0.054(18) 0.039(23) 0.092(25) -0.006(18) -0.021(17) -0.014(16) C45 0.116(31) 0.072(31) 0.117(31) 0.027(24) 0.022(25) -0.054(25) C46 0.076(22) 0.126(35) 0.040(18) 0.020(19) -0.006(15) -0.056(22) C51 0.022(12) 0.024(17) 0.053(17) 0.002(13) 0.011(12) 0.007(11) C52 0.075(21) 0.099(31) 0.040(17) 0.001(19) -0.015(14) -0.039(20) C53 0.128(29) 0.119(35) 0.033(18) 0.024(20) -0.009(18) -0.028(26) C54 0.060(19) 0.063(27) 0.088(26) 0.025(20) 0.020(17) -0.007(17) C55 0.034(16) 0.083(28) 0.056(18) -0.024(19) -0.031(13) 0.042(17) C56 0.047(16) 0.047(20) 0.062(19) 0.001(15) -0.024(14) -0.002(14) C61 0.043(16) 0.069(23) 0.049(18) 0.035(16) -0.016(13) -0.002(15) C62 0.100(28) 0.121(37) 0.071(25) -0.001(23) -0.015(20) 0.006(25) C63 0.077(22) 0.098(31) 0.080(25) 0.020(21) -0.050(19) 0.048(21) C64 0.067(21) 0.109(32) 0.050(20) -0.007(20) 0.002(17) 0.038(19) C65 0.071(21) 0.074(26) 0.066(24) 0.020(18) 0.034(17) 0.025(18) C66 0.118(25) 0.059(23) 0.011(14) -0.012(13) 0.002(15) 0.043(20) C71 0.067(18) 0.044(21) 0.034(15) -0.003(14) 0.017(14) -0.001(15) C72 0.095(28) 0.105(32) 0.060(21) -0.032(21) 0.034(18) -0.030(22) C73 0.034(17) 0.091(28) 0.075(21) -0.039(19) 0.001(15) -0.016(16) C74 0.047(18) 0.107(32) 0.066(21) 0.030(21) -0.001(17) -0.003(21) C75 0.053(23) 0.138(37) 0.078(24) -0.040(24) 0.002(17) 0.029(20) C76 0.010(17) 0.184(44) 0.150(34) -0.096(31) -0.003(17) -0.018(18) C81 0.060(18) 0.038(20) 0.044(16) -0.007(14) -0.007(14) 0.029(15) C82 0.055(17) 0.060(23) 0.036(17) 0.018(15) -0.012(13) 0.011(15) C83 0.051(18) 0.089(30) 0.064(23) -0.018(20) 0.009(16) 0.000(18) C84 0.075(21) 0.066(27) 0.051(20) -0.019(19) -0.034(17) 0.005(19) C85 0.138(32) 0.055(25) 0.073(24) 0.035(20) 0.048(23) 0.019(23) C86 0.041(16) 0.080(26) 0.082(23) 0.048(20) 0.009(14) -0.013(16) _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 C3 1.75(3) . ? Ru1 C2 1.97(3) . ? Ru1 C1 2.05(2) . ? Ru1 P1 2.370(8) . ? Ru1 P2 2.378(8) . ? Ru1 Ru2 2.960(3) . ? Ru2 C5 1.81(3) . ? Ru2 C4 1.97(3) . ? Ru2 C1 2.08(2) . ? Ru2 P3 2.367(8) . ? Ru2 P4 2.386(8) . ? P1 C11 1.73(3) . ? P1 C6 1.77(2) . ? P1 C21 1.85(2) . ? P2 C31 1.73(3) . ? P2 C7 1.80(3) . ? P2 C41 1.88(3) . ? P3 C6 1.79(3) . ? P3 C71 1.86(3) . ? P3 C81 1.85(2) . ? P4 C51 1.80(2) . ? P4 C61 1.80(3) . ? P4 C7 1.87(2) . ? O1 C1 1.19(2) . ? O2 C2 1.13(3) . ? O3 C3 1.25(3) . ? O4 C4 1.12(3) . ? O5 C5 1.15(3) . ? C11 C12 1.42(4) . ? C11 C16 1.49(4) . ? C12 C13 1.36(4) . ? C13 C14 1.33(5) . ? C14 C15 1.54(5) . ? C15 C16 1.37(4) . ? C21 C22 1.35(4) . ? C21 C26 1.45(4) . ? C22 C23 1.41(4) . ? C23 C24 1.41(4) . ? C24 C25 1.29(4) . ? C25 C26 1.39(4) . ? C31 C36 1.34(4) . ? C31 C32 1.44(4) . ? C32 C33 1.41(4) . ? C33 C34 1.52(5) . ? C34 C35 1.32(5) . ? C35 C36 1.41(4) . ? C41 C42 1.41(4) . ? C41 C46 1.44(4) . ? C42 C43 1.34(4) . ? C43 C44 1.36(4) . ? C44 C45 1.36(4) . ? C45 C46 1.40(4) . ? C51 C56 1.32(3) . ? C51 C52 1.36(4) . ? C52 C53 1.49(4) . ? C53 C54 1.42(4) . ? C54 C55 1.36(4) . ? C55 C56 1.40(4) . ? C61 C66 1.39(4) . ? C61 C62 1.44(4) . ? C62 C63 1.38(4) . ? C63 C64 1.41(4) . ? C64 C65 1.28(4) . ? C65 C66 1.39(4) . ? C71 C72 1.32(4) . ? C71 C76 1.37(4) . ? C72 C73 1.36(4) . ? C73 C74 1.35(4) . ? C74 C75 1.26(4) . ? C75 C76 1.31(4) . ? C81 C86 1.38(4) . ? C81 C82 1.45(4) . ? C82 C83 1.32(4) . ? C83 C84 1.36(4) . ? C84 C85 1.34(4) . ? C85 C86 1.46(4) . ? B1 F1 1.18(6) . ? B1 F2 1.13(5) . ? F4 B1' 1.45(10) . ? 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 C3 Ru1 C2 98.8(12) . . ? C3 Ru1 C1 100.0(11) . . ? C2 Ru1 C1 161.1(10) . . ? C3 Ru1 P1 89.6(11) . . ? C2 Ru1 P1 89.8(8) . . ? C1 Ru1 P1 91.2(7) . . ? C3 Ru1 P2 90.3(11) . . ? C2 Ru1 P2 88.9(8) . . ? C1 Ru1 P2 90.1(7) . . ? P1 Ru1 P2 178.7(3) . . ? C3 Ru1 Ru2 144.7(9) . . ? C2 Ru1 Ru2 116.5(7) . . ? C1 Ru1 Ru2 44.7(6) . . ? P1 Ru1 Ru2 90.0(2) . . ? P2 Ru1 Ru2 90.8(2) . . ? C5 Ru2 C4 99.0(12) . . ? C5 Ru2 C1 98.2(11) . . ? C4 Ru2 C1 162.7(10) . . ? C5 Ru2 P3 87.2(12) . . ? C4 Ru2 P3 90.2(9) . . ? C1 Ru2 P3 92.4(7) . . ? C5 Ru2 P4 93.5(12) . . ? C4 Ru2 P4 85.7(9) . . ? C1 Ru2 P4 91.6(7) . . ? P3 Ru2 P4 175.9(2) . . ? C5 Ru2 Ru1 141.8(10) . . ? C4 Ru2 Ru1 119.2(8) . . ? C1 Ru2 Ru1 43.7(6) . . ? P3 Ru2 Ru1 91.1(2) . . ? P4 Ru2 Ru1 90.9(2) . . ? C11 P1 C6 104.6(12) . . ? C11 P1 C21 101.1(14) . . ? C6 P1 C21 104.2(11) . . ? C11 P1 Ru1 113.4(10) . . ? C6 P1 Ru1 111.4(10) . . ? C21 P1 Ru1 120.4(10) . . ? C31 P2 C7 101.3(11) . . ? C31 P2 C41 101.3(12) . . ? C7 P2 C41 106.5(13) . . ? C31 P2 Ru1 114.6(10) . . ? C7 P2 Ru1 110.7(8) . . ? C41 P2 Ru1 120.5(11) . . ? C6 P3 C71 106.1(12) . . ? C6 P3 C81 103.8(12) . . ? C71 P3 C81 102.0(11) . . ? C6 P3 Ru2 110.6(9) . . ? C71 P3 Ru2 112.2(9) . . ? C81 P3 Ru2 120.8(10) . . ? C51 P4 C61 103.0(12) . . ? C51 P4 C7 106.4(11) . . ? C61 P4 C7 105.3(12) . . ? C51 P4 Ru2 118.5(9) . . ? C61 P4 Ru2 112.2(9) . . ? C7 P4 Ru2 110.4(9) . . ? O1 C1 Ru1 134.1(17) . . ? O1 C1 Ru2 134.2(17) . . ? Ru1 C1 Ru2 91.6(9) . . ? O2 C2 Ru1 172.8(22) . . ? O3 C3 Ru1 177.2(24) . . ? O4 C4 Ru2 172.2(26) . . ? O5 C5 Ru2 172.0(32) . . ? P1 C6 P3 115.3(14) . . ? P2 C7 P4 111.5(12) . . ? C12 C11 C16 112.3(26) . . ? C12 C11 P1 125.9(20) . . ? C16 C11 P1 121.5(23) . . ? C13 C12 C11 126.2(27) . . ? C14 C13 C12 120.2(34) . . ? C13 C14 C15 121.6(34) . . ? C16 C15 C14 114.4(33) . . ? C15 C16 C11 125.2(31) . . ? C22 C21 C26 121.5(24) . . ? C22 C21 P1 120.6(21) . . ? C26 C21 P1 118.0(21) . . ? C21 C22 C23 122.9(28) . . ? C24 C23 C22 114.7(31) . . ? C25 C24 C23 121.1(30) . . ? C24 C25 C26 128.0(36) . . ? C21 C26 C25 111.6(29) . . ? C36 C31 C32 114.9(26) . . ? C36 C31 P2 127.2(21) . . ? C32 C31 P2 117.8(20) . . ? C31 C32 C33 123.0(29) . . ? C34 C33 C32 117.6(32) . . ? C35 C34 C33 115.2(36) . . ? C34 C35 C36 124.8(36) . . ? C31 C36 C35 123.3(32) . . ? C42 C41 C46 123.9(25) . . ? C42 C41 P2 121.0(25) . . ? C46 C41 P2 115.1(21) . . ? C43 C42 C41 116.4(28) . . ? C42 C43 C44 124.1(26) . . ? C45 C44 C43 118.4(27) . . ? C44 C45 C46 125.0(31) . . ? C45 C46 C41 112.1(28) . . ? C56 C51 C52 118.9(23) . . ? C56 C51 P4 124.9(21) . . ? C52 C51 P4 116.2(18) . . ? C51 C52 C53 120.0(25) . . ? C54 C53 C52 118.6(32) . . ? C55 C54 C53 117.0(30) . . ? C54 C55 C56 122.1(26) . . ? C51 C56 C55 123.4(27) . . ? C66 C61 C62 117.3(27) . . ? C66 C61 P4 119.5(19) . . ? C62 C61 P4 123.2(25) . . ? C63 C62 C61 117.7(32) . . ? C62 C63 C64 122.2(28) . . ? C65 C64 C63 118.8(28) . . ? C64 C65 C66 122.9(28) . . ? C61 C66 C65 121.0(23) . . ? C72 C71 C76 117.1(27) . . ? C72 C71 P3 121.2(23) . . ? C76 C71 P3 121.7(21) . . ? C71 C72 C73 120.8(29) . . ? C72 C73 C74 118.6(29) . . ? C75 C74 C73 120.0(30) . . ? C76 C75 C74 122.5(34) . . ? C75 C76 C71 120.6(31) . . ? C86 C81 C82 120.9(24) . . ? C86 C81 P3 119.1(21) . . ? C82 C81 P3 119.4(21) . . ? C83 C82 C81 114.6(27) . . ? C82 C83 C84 129.3(29) . . ? C85 C84 C83 115.9(28) . . ? C84 C85 C86 121.7(29) . . ? C81 C86 C85 117.2(27) . . ? F1 B1 F2 123.6(50) . . ? _refine_diff_density_max 2.627 _refine_diff_density_min -0.712 _refine_diff_density_rms 0.217