# Copyright The Royal Society of Chemistry, 1998 # CIF FILES FOR COMPOUNDS 1 AND 2 # compound1 C63H99O9Ru3P3.(3/2H2O)(3/5CH2CL2) data_compound1 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_sum 'C63.60 H103.20 Cl1.20 O10.50 P3 Ru3' _chemical_formula_weight 1474.52 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'Ru' 'Ru' -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' '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' _symmetry_cell_setting Cubic _symmetry_space_group_name_H-M 'P a-3' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'y, z, x' 'z, x, y' 'x+1/2, y, -z+1/2' 'y+1/2, z, -x+1/2' 'z+1/2, x, -y+1/2' 'y+1/2, -z+1/2, -x' 'z+1/2, -x+1/2, -y' '-z, x+1/2, -y+1/2' '-x, y+1/2, -z+1/2' '-y, z+1/2, -x+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' '-y, -z, -x' '-z, -x, -y' '-x-1/2, -y, z-1/2' '-y-1/2, -z, x-1/2' '-z-1/2, -x, y-1/2' '-y-1/2, z-1/2, x' '-z-1/2, x-1/2, y' 'z, -x-1/2, y-1/2' 'x, -y-1/2, z-1/2' 'y, -z-1/2, x-1/2' '-x-1/2, y-1/2, z' _cell_length_a 24.1347(12) _cell_length_b 24.1347(12) _cell_length_c 24.1347(12) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 14058.1(12) _cell_formula_units_Z 8 _cell_measurement_temperature 223(2) _cell_measurement_reflns_used 19 _cell_measurement_theta_min 13.3 _cell_measurement_theta_max 19.9 _exptl_crystal_description Block _exptl_crystal_colour red _exptl_crystal_size_max 0.61 _exptl_crystal_size_mid 0.46 _exptl_crystal_size_min 0.34 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.393 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 6130 _exptl_absorpt_coefficient_mu 0.802 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 223(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'STOE-Siemens AED2 4 circle diffractometer' _diffrn_measurement_method 2\Q/\W _diffrn_detector_area_resol_mean ? _diffrn_standards_number 2 _diffrn_standards_interval_count ? _diffrn_standards_interval_time 60 _diffrn_standards_decay_% <2 _diffrn_reflns_number 4156 _diffrn_reflns_av_R_equivalents 0.0000 _diffrn_reflns_av_sigmaI/netI 0.0430 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min 2 _diffrn_reflns_limit_l_max 28 _diffrn_reflns_theta_min 2.07 _diffrn_reflns_theta_max 25.02 _reflns_number_total 4156 _reflns_number_gt 3224 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'STOE DIF4' _computing_cell_refinement 'STOE DIF4' _computing_data_reduction 'STOE REDU4' _computing_structure_solution 'SHELXS-93 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Schakal 92 (Keller, Germany, 1993)' _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme 'calc w=1/[\s^2^(Fo^2^)+(0.0528P)^2^+71.1082P] 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 SHELXL _refine_ls_extinction_coef 0.00026(8) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 4156 _refine_ls_number_parameters 266 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0837 _refine_ls_R_factor_gt 0.0577 _refine_ls_wR_factor_ref 0.1536 _refine_ls_wR_factor_gt 0.1346 _refine_ls_goodness_of_fit_ref 1.194 _refine_ls_restrained_S_all 1.194 _refine_ls_shift/su_max 0.054 _refine_ls_shift/su_mean 0.002 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_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ru1 Ru 0.21372(2) 0.29115(2) 0.19840(2) 0.01966(19) Uani 1 d . . . C1 C 0.1630(3) 0.2440(3) 0.1588(3) 0.0247(14) Uani 1 d . . . C2 C 0.2499(3) 0.3117(3) 0.1328(3) 0.0273(14) Uani 1 d . . . C3 C 0.2648(3) 0.3339(3) 0.2428(3) 0.0293(15) Uani 1 d . . . C4 C 0.0797(2) 0.3484(3) 0.1695(3) 0.0246(14) Uani 1 d . . . H4 H 0.0891 0.3336 0.1324 0.029 Uiso 1 calc R . . C5 C 0.0475(3) 0.3013(3) 0.1987(3) 0.0297(15) Uani 1 d . . . H5A H 0.0726 0.2702 0.2062 0.045 Uiso 1 calc R . . H5B H 0.0329 0.3146 0.2342 0.045 Uiso 1 calc R . . C6 C -0.0005(3) 0.2816(3) 0.1619(3) 0.0356(17) Uani 1 d . . . H6A H 0.0145 0.2652 0.1279 0.053 Uiso 1 calc R . . H6B H -0.0214 0.2527 0.1814 0.053 Uiso 1 calc R . . C7 C -0.0398(3) 0.3288(3) 0.1466(3) 0.0413(19) Uani 1 d . . . H7A H -0.0593 0.3416 0.1799 0.062 Uiso 1 calc R . . H7B H -0.0674 0.3155 0.1201 0.062 Uiso 1 calc R . . C8 C -0.0075(3) 0.3772(3) 0.1212(3) 0.0386(17) Uani 1 d . . . H8A H 0.0080 0.3656 0.0855 0.058 Uiso 1 calc R . . H8B H -0.0329 0.4081 0.1143 0.058 Uiso 1 calc R . . C9 C 0.0390(3) 0.3966(3) 0.1586(3) 0.0346(16) Uani 1 d . . . H9A H 0.0237 0.4098 0.1939 0.052 Uiso 1 calc R . . H9B H 0.0588 0.4275 0.1411 0.052 Uiso 1 calc R . . C10 C 0.1683(3) 0.4276(3) 0.1614(3) 0.0269(14) Uani 1 d . . . H10 H 0.1409 0.4569 0.1701 0.032 Uiso 1 calc R . . C11 C 0.2250(3) 0.4504(3) 0.1793(3) 0.0331(16) Uani 1 d . . . H11A H 0.2253 0.4553 0.2197 0.050 Uiso 1 calc R . . H11B H 0.2539 0.4236 0.1697 0.050 Uiso 1 calc R . . C12 C 0.2374(3) 0.5056(3) 0.1514(3) 0.0406(18) Uani 1 d . . . H12A H 0.2744 0.5182 0.1624 0.061 Uiso 1 calc R . . H12B H 0.2104 0.5333 0.1637 0.061 Uiso 1 calc R . . C13 C 0.2348(3) 0.5002(3) 0.0882(3) 0.046(2) Uani 1 d . . . H13A H 0.2399 0.5368 0.0713 0.069 Uiso 1 calc R . . H13B H 0.2649 0.4762 0.0755 0.069 Uiso 1 calc R . . C14 C 0.1797(3) 0.4761(3) 0.0698(3) 0.0410(18) Uani 1 d . . . H14A H 0.1802 0.4709 0.0296 0.062 Uiso 1 calc R . . H14B H 0.1501 0.5025 0.0786 0.062 Uiso 1 calc R . . C15 C 0.1672(3) 0.4205(3) 0.0979(3) 0.0329(16) Uani 1 d . . . H15A H 0.1949 0.3929 0.0867 0.049 Uiso 1 calc R . . H15B H 0.1307 0.4071 0.0863 0.049 Uiso 1 calc R . . C16 C 0.1264(3) 0.3971(3) 0.2708(3) 0.0252(14) Uani 1 d . . . H16 H 0.0935 0.3758 0.2830 0.030 Uiso 1 calc R . . C17 C 0.1079(3) 0.4582(3) 0.2700(3) 0.0395(18) Uani 1 d . . . H17A H 0.1395 0.4817 0.2602 0.059 Uiso 1 calc R . . H17B H 0.0793 0.4632 0.2416 0.059 Uiso 1 calc R . . C18 C 0.0851(4) 0.4759(3) 0.3266(3) 0.047(2) Uani 1 d . . . H18A H 0.0756 0.5153 0.3256 0.070 Uiso 1 calc R . . H18B H 0.0511 0.4550 0.3346 0.070 Uiso 1 calc R . . C19 C 0.1270(4) 0.4656(3) 0.3725(3) 0.053(2) Uani 1 d . . . H19A H 0.1102 0.4745 0.4084 0.080 Uiso 1 calc R . . H19B H 0.1589 0.4902 0.3672 0.080 Uiso 1 calc R . . C20 C 0.1468(4) 0.4054(3) 0.3731(3) 0.049(2) Uani 1 d . . . H20A H 0.1758 0.4008 0.4011 0.073 Uiso 1 calc R . . H20B H 0.1159 0.3809 0.3828 0.073 Uiso 1 calc R . . C21 C 0.1695(3) 0.3893(3) 0.3165(3) 0.0363(17) Uani 1 d . . . H21A H 0.1812 0.3505 0.3173 0.054 Uiso 1 calc R . . H21B H 0.2021 0.4121 0.3082 0.054 Uiso 1 calc R . . C22 C 0.0915(6) 0.4085(6) 0.5915(6) 0.063(7) Uani 0.60 d SP . . O1 O 0.1323(2) 0.21946(19) 0.13210(19) 0.0341(11) Uani 1 d . . . O2 O 0.2730(2) 0.3233(2) 0.0929(2) 0.0372(12) Uani 1 d . . . O3 O 0.2944(2) 0.3631(2) 0.2654(2) 0.0368(12) Uani 1 d . . . O23 O 0.0500(4) 0.4793(10) 0.0178(11) 0.077(5) Uani 0.50 d P . . P1 P 0.14720(7) 0.36576(6) 0.20217(7) 0.0222(4) Uani 1 d . . . Cl1A Cl 0.1152(11) 0.438(3) 0.5354(17) 0.21(2) Uani 0.20 d P . . Cl1B Cl 0.1005(17) 0.4004(9) 0.5229(7) 0.122(12) Uani 0.20 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 0.0212(3) 0.0176(3) 0.0202(3) 0.00117(18) 0.00074(19) 0.0014(2) C1 0.028(3) 0.026(3) 0.020(3) 0.003(3) 0.004(3) 0.003(3) C2 0.025(3) 0.026(3) 0.031(4) 0.005(3) 0.003(3) 0.003(3) C3 0.033(4) 0.035(4) 0.020(3) 0.003(3) 0.003(3) 0.005(3) C4 0.020(3) 0.023(3) 0.030(4) 0.005(3) 0.002(3) 0.002(3) C5 0.028(3) 0.029(4) 0.033(4) 0.006(3) 0.001(3) 0.001(3) C6 0.033(4) 0.039(4) 0.035(4) 0.006(3) 0.002(3) -0.008(3) C7 0.023(4) 0.055(5) 0.045(5) 0.012(4) -0.003(3) -0.001(3) C8 0.029(4) 0.047(5) 0.040(4) 0.011(4) -0.001(3) 0.006(3) C9 0.032(4) 0.027(4) 0.045(4) 0.005(3) -0.002(3) 0.005(3) C10 0.030(4) 0.023(3) 0.028(4) -0.001(3) 0.008(3) 0.004(3) C11 0.036(4) 0.024(3) 0.039(4) 0.006(3) 0.000(3) -0.008(3) C12 0.045(5) 0.026(4) 0.050(5) 0.006(3) 0.007(4) -0.006(3) C13 0.054(5) 0.034(4) 0.049(5) 0.010(4) 0.012(4) -0.004(4) C14 0.057(5) 0.031(4) 0.035(4) 0.011(3) 0.001(4) 0.005(4) C15 0.037(4) 0.029(4) 0.032(4) 0.006(3) 0.007(3) -0.001(3) C16 0.027(3) 0.019(3) 0.030(3) -0.002(3) 0.006(3) 0.005(3) C17 0.049(5) 0.027(4) 0.043(4) -0.002(3) 0.007(4) 0.006(3) C18 0.061(5) 0.033(4) 0.045(5) -0.007(4) 0.015(4) 0.013(4) C19 0.082(7) 0.039(5) 0.039(5) -0.016(4) 0.012(4) 0.009(4) C20 0.071(6) 0.051(5) 0.024(4) -0.003(4) 0.006(4) 0.006(4) C21 0.043(4) 0.033(4) 0.032(4) -0.007(3) -0.002(3) 0.005(3) C22 0.063(7) 0.063(7) 0.063(7) 0.014(7) -0.014(7) 0.014(7) O1 0.040(3) 0.029(3) 0.033(3) -0.004(2) -0.010(2) -0.004(2) O2 0.038(3) 0.039(3) 0.035(3) 0.012(2) 0.011(2) 0.003(2) O3 0.036(3) 0.032(3) 0.043(3) -0.009(2) -0.008(2) -0.006(2) O23 0.023(6) 0.086(9) 0.122(11) 0.097(9) 0.012(9) 0.014(8) P1 0.0230(8) 0.0193(8) 0.0245(8) 0.0006(6) 0.0001(7) 0.0009(6) Cl1A 0.112(16) 0.36(5) 0.16(3) 0.21(3) -0.015(19) -0.05(3) Cl1B 0.25(4) 0.083(13) 0.034(7) -0.011(9) 0.005(12) 0.046(15) _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 1.876(7) . ? Ru1 C1 1.924(7) . ? Ru1 C3 1.931(7) . ? Ru1 P1 2.4141(16) . ? Ru1 Ru1 2.9396(8) 2 ? Ru1 Ru1 2.9396(8) 3 ? C1 O1 1.147(8) . ? C2 O2 1.147(8) . ? C3 O3 1.143(8) . ? C4 C9 1.545(8) . ? C4 C5 1.547(8) . ? C4 P1 1.857(6) . ? C4 H4 0.9900 . ? C5 C6 1.536(9) . ? C5 H5A 0.9800 . ? C5 H5B 0.9800 . ? C6 C7 1.528(10) . ? C6 H6A 0.9800 . ? C6 H6B 0.9800 . ? C7 C8 1.532(10) . ? C7 H7A 0.9800 . ? C7 H7B 0.9800 . ? C8 C9 1.516(10) . ? C8 H8A 0.9800 . ? C8 H8B 0.9800 . ? C9 H9A 0.9800 . ? C9 H9B 0.9800 . ? C10 C11 1.536(9) . ? C10 C15 1.542(9) . ? C10 P1 1.859(6) . ? C10 H10 0.9900 . ? C11 C12 1.524(9) . ? C11 H11A 0.9800 . ? C11 H11B 0.9800 . ? C12 C13 1.531(11) . ? C12 H12A 0.9800 . ? C12 H12B 0.9800 . ? C13 C14 1.518(11) . ? C13 H13A 0.9800 . ? C13 H13B 0.9800 . ? C14 C15 1.535(9) . ? C14 H14A 0.9800 . ? C14 H14B 0.9800 . ? C15 H15A 0.9800 . ? C15 H15B 0.9800 . ? C16 C21 1.528(9) . ? C16 C17 1.540(9) . ? C16 P1 1.888(6) . ? C16 H16 0.9900 . ? C17 C18 1.536(10) . ? C17 H17A 0.9800 . ? C17 H17B 0.9800 . ? C18 C19 1.521(12) . ? C18 H18A 0.9800 . ? C18 H18B 0.9800 . ? C19 C20 1.530(11) . ? C19 H19A 0.9800 . ? C19 H19B 0.9800 . ? C20 C21 1.521(10) . ? C20 H20A 0.9800 . ? C20 H20B 0.9800 . ? C21 H21A 0.9800 . ? C21 H21B 0.9800 . ? C22 Cl1A 1.64(2) . ? C22 Cl1A 1.64(2) 8_456 ? C22 Cl1A 1.64(2) 17_666 ? C22 Cl1B 1.68(2) 17_666 ? C22 Cl1B 1.68(2) . ? C22 Cl1B 1.68(2) 8_456 ? O23 O23 1.403(10) 21_565 ? O23 O23 1.403(10) 19_665 ? Cl1A Cl1B 1.03(5) . ? Cl1A Cl1B 1.87(4) 17_666 ? Cl1A Cl1A 2.41(5) 8_456 ? Cl1A Cl1A 2.41(5) 17_666 ? Cl1B Cl1A 1.87(4) 8_456 ? 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 91.9(3) . . ? C2 Ru1 C3 91.7(3) . . ? C1 Ru1 C3 175.3(3) . . ? C2 Ru1 P1 98.3(2) . . ? C1 Ru1 P1 92.13(19) . . ? C3 Ru1 P1 90.3(2) . . ? C2 Ru1 Ru1 90.7(2) . 2 ? C1 Ru1 Ru1 90.93(19) . 2 ? C3 Ru1 Ru1 86.1(2) . 2 ? P1 Ru1 Ru1 170.43(4) . 2 ? C2 Ru1 Ru1 150.5(2) . 3 ? C1 Ru1 Ru1 85.52(18) . 3 ? C3 Ru1 Ru1 89.85(19) . 3 ? P1 Ru1 Ru1 111.21(5) . 3 ? Ru1 Ru1 Ru1 60.0 2 3 ? O1 C1 Ru1 174.2(5) . . ? O2 C2 Ru1 178.2(6) . . ? O3 C3 Ru1 173.4(6) . . ? C9 C4 C5 108.2(5) . . ? C9 C4 P1 117.3(5) . . ? C5 C4 P1 114.4(4) . . ? C9 C4 H4 105.3 . . ? C5 C4 H4 105.3 . . ? P1 C4 H4 105.3 . . ? C6 C5 C4 110.1(5) . . ? C6 C5 H5A 109.6 . . ? C4 C5 H5A 109.6 . . ? C6 C5 H5B 109.6 . . ? C4 C5 H5B 109.6 . . ? H5A C5 H5B 108.2 . . ? C7 C6 C5 112.1(6) . . ? C7 C6 H6A 109.2 . . ? C5 C6 H6A 109.2 . . ? C7 C6 H6B 109.2 . . ? C5 C6 H6B 109.2 . . ? H6A C6 H6B 107.9 . . ? C6 C7 C8 110.5(6) . . ? C6 C7 H7A 109.5 . . ? C8 C7 H7A 109.5 . . ? C6 C7 H7B 109.5 . . ? C8 C7 H7B 109.5 . . ? H7A C7 H7B 108.1 . . ? C9 C8 C7 111.9(6) . . ? C9 C8 H8A 109.2 . . ? C7 C8 H8A 109.2 . . ? C9 C8 H8B 109.2 . . ? C7 C8 H8B 109.2 . . ? H8A C8 H8B 107.9 . . ? C8 C9 C4 109.8(6) . . ? C8 C9 H9A 109.7 . . ? C4 C9 H9A 109.7 . . ? C8 C9 H9B 109.7 . . ? C4 C9 H9B 109.7 . . ? H9A C9 H9B 108.2 . . ? C11 C10 C15 109.6(5) . . ? C11 C10 P1 112.4(5) . . ? C15 C10 P1 115.6(5) . . ? C11 C10 H10 106.2 . . ? C15 C10 H10 106.2 . . ? P1 C10 H10 106.2 . . ? C12 C11 C10 111.3(6) . . ? C12 C11 H11A 109.4 . . ? C10 C11 H11A 109.4 . . ? C12 C11 H11B 109.4 . . ? C10 C11 H11B 109.4 . . ? H11A C11 H11B 108.0 . . ? C11 C12 C13 111.0(6) . . ? C11 C12 H12A 109.4 . . ? C13 C12 H12A 109.4 . . ? C11 C12 H12B 109.4 . . ? C13 C12 H12B 109.4 . . ? H12A C12 H12B 108.0 . . ? C14 C13 C12 111.1(6) . . ? C14 C13 H13A 109.4 . . ? C12 C13 H13A 109.4 . . ? C14 C13 H13B 109.4 . . ? C12 C13 H13B 109.4 . . ? H13A C13 H13B 108.0 . . ? C13 C14 C15 112.2(6) . . ? C13 C14 H14A 109.2 . . ? C15 C14 H14A 109.2 . . ? C13 C14 H14B 109.2 . . ? C15 C14 H14B 109.2 . . ? H14A C14 H14B 107.9 . . ? C14 C15 C10 109.7(6) . . ? C14 C15 H15A 109.7 . . ? C10 C15 H15A 109.7 . . ? C14 C15 H15B 109.7 . . ? C10 C15 H15B 109.7 . . ? H15A C15 H15B 108.2 . . ? C21 C16 C17 108.9(6) . . ? C21 C16 P1 113.8(4) . . ? C17 C16 P1 116.7(5) . . ? C21 C16 H16 105.5 . . ? C17 C16 H16 105.5 . . ? P1 C16 H16 105.5 . . ? C18 C17 C16 111.0(6) . . ? C18 C17 H17A 109.4 . . ? C16 C17 H17A 109.4 . . ? C18 C17 H17B 109.4 . . ? C16 C17 H17B 109.4 . . ? H17A C17 H17B 108.0 . . ? C19 C18 C17 111.3(7) . . ? C19 C18 H18A 109.4 . . ? C17 C18 H18A 109.4 . . ? C19 C18 H18B 109.4 . . ? C17 C18 H18B 109.4 . . ? H18A C18 H18B 108.0 . . ? C18 C19 C20 111.6(7) . . ? C18 C19 H19A 109.3 . . ? C20 C19 H19A 109.3 . . ? C18 C19 H19B 109.3 . . ? C20 C19 H19B 109.3 . . ? H19A C19 H19B 108.0 . . ? C21 C20 C19 110.3(6) . . ? C21 C20 H20A 109.6 . . ? C19 C20 H20A 109.6 . . ? C21 C20 H20B 109.6 . . ? C19 C20 H20B 109.6 . . ? H20A C20 H20B 108.1 . . ? C20 C21 C16 111.9(6) . . ? C20 C21 H21A 109.2 . . ? C16 C21 H21A 109.2 . . ? C20 C21 H21B 109.2 . . ? C16 C21 H21B 109.2 . . ? H21A C21 H21B 107.9 . . ? Cl1A C22 Cl1A 94.5(19) . 8_456 ? Cl1A C22 Cl1A 94.5(19) . 17_666 ? Cl1A C22 Cl1A 94.5(19) 8_456 17_666 ? Cl1A C22 Cl1B 68.4(19) . 17_666 ? Cl1A C22 Cl1B 119.9(17) 8_456 17_666 ? Cl1A C22 Cl1B 36.2(18) 17_666 17_666 ? Cl1A C22 Cl1B 36.2(18) . . ? Cl1A C22 Cl1B 68.4(19) 8_456 . ? Cl1A C22 Cl1B 119.9(17) 17_666 . ? Cl1B C22 Cl1B 103.1(14) 17_666 . ? Cl1A C22 Cl1B 119.9(17) . 8_456 ? Cl1A C22 Cl1B 36.2(18) 8_456 8_456 ? Cl1A C22 Cl1B 68.4(19) 17_666 8_456 ? Cl1B C22 Cl1B 103.1(14) 17_666 8_456 ? Cl1B C22 Cl1B 103.1(14) . 8_456 ? O23 O23 O23 114.9(6) 21_565 19_665 ? C4 P1 C10 101.4(3) . . ? C4 P1 C16 103.2(3) . . ? C10 P1 C16 102.5(3) . . ? C4 P1 Ru1 113.5(2) . . ? C10 P1 Ru1 113.4(2) . . ? C16 P1 Ru1 120.6(2) . . ? Cl1B Cl1A C22 74.2(16) . . ? Cl1B Cl1A Cl1B 129(2) . 17_666 ? C22 Cl1A Cl1B 56.9(14) . 17_666 ? Cl1B Cl1A Cl1A 47(2) . 8_456 ? C22 Cl1A Cl1A 42.7(10) . 8_456 ? Cl1B Cl1A Cl1A 83.5(17) 17_666 8_456 ? Cl1B Cl1A Cl1A 106.4(19) . 17_666 ? C22 Cl1A Cl1A 42.7(10) . 17_666 ? Cl1B Cl1A Cl1A 23.9(18) 17_666 17_666 ? Cl1A Cl1A Cl1A 60.000(12) 8_456 17_666 ? Cl1A Cl1B C22 69.6(19) . . ? Cl1A Cl1B Cl1A 109(3) . 8_456 ? C22 Cl1B Cl1A 54.7(10) . 8_456 ? 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 C1 O1 -45(5) . . . . ? C3 Ru1 C1 O1 174(4) . . . . ? P1 Ru1 C1 O1 53(5) . . . . ? Ru1 Ru1 C1 O1 -136(5) 2 . . . ? Ru1 Ru1 C1 O1 164(5) 3 . . . ? C1 Ru1 C2 O2 -97(20) . . . . ? C3 Ru1 C2 O2 80(20) . . . . ? P1 Ru1 C2 O2 171(100) . . . . ? Ru1 Ru1 C2 O2 -6(20) 2 . . . ? Ru1 Ru1 C2 O2 -13(20) 3 . . . ? C2 Ru1 C3 O3 44(5) . . . . ? C1 Ru1 C3 O3 -175(4) . . . . ? P1 Ru1 C3 O3 -54(5) . . . . ? Ru1 Ru1 C3 O3 135(5) 2 . . . ? Ru1 Ru1 C3 O3 -165(5) 3 . . . ? C9 C4 C5 C6 59.6(7) . . . . ? P1 C4 C5 C6 -167.6(5) . . . . ? C4 C5 C6 C7 -56.8(8) . . . . ? C5 C6 C7 C8 53.3(8) . . . . ? C6 C7 C8 C9 -54.7(9) . . . . ? C7 C8 C9 C4 59.3(8) . . . . ? C5 C4 C9 C8 -61.0(7) . . . . ? P1 C4 C9 C8 167.7(5) . . . . ? C15 C10 C11 C12 58.3(7) . . . . ? P1 C10 C11 C12 -171.7(5) . . . . ? C10 C11 C12 C13 -56.7(8) . . . . ? C11 C12 C13 C14 54.4(9) . . . . ? C12 C13 C14 C15 -55.2(9) . . . . ? C13 C14 C15 C10 56.9(8) . . . . ? C11 C10 C15 C14 -57.5(7) . . . . ? P1 C10 C15 C14 174.2(5) . . . . ? C21 C16 C17 C18 -57.0(8) . . . . ? P1 C16 C17 C18 172.6(5) . . . . ? C16 C17 C18 C19 55.8(9) . . . . ? C17 C18 C19 C20 -54.5(9) . . . . ? C18 C19 C20 C21 55.0(10) . . . . ? C19 C20 C21 C16 -57.8(9) . . . . ? C17 C16 C21 C20 58.7(8) . . . . ? P1 C16 C21 C20 -169.4(5) . . . . ? C9 C4 P1 C10 -45.4(6) . . . . ? C5 C4 P1 C10 -173.8(5) . . . . ? C9 C4 P1 C16 60.4(5) . . . . ? C5 C4 P1 C16 -67.9(5) . . . . ? C9 C4 P1 Ru1 -167.4(4) . . . . ? C5 C4 P1 Ru1 64.3(5) . . . . ? C11 C10 P1 C4 -178.7(5) . . . . ? C15 C10 P1 C4 -51.8(5) . . . . ? C11 C10 P1 C16 74.8(5) . . . . ? C15 C10 P1 C16 -158.3(5) . . . . ? C11 C10 P1 Ru1 -56.7(5) . . . . ? C15 C10 P1 Ru1 70.2(5) . . . . ? C21 C16 P1 C4 151.6(5) . . . . ? C17 C16 P1 C4 -80.4(6) . . . . ? C21 C16 P1 C10 -103.4(5) . . . . ? C17 C16 P1 C10 24.7(6) . . . . ? C21 C16 P1 Ru1 23.6(6) . . . . ? C17 C16 P1 Ru1 151.7(4) . . . . ? C2 Ru1 P1 C4 93.3(3) . . . . ? C1 Ru1 P1 C4 1.1(3) . . . . ? C3 Ru1 P1 C4 -174.9(3) . . . . ? Ru1 Ru1 P1 C4 -107.5(3) 2 . . . ? Ru1 Ru1 P1 C4 -85.0(2) 3 . . . ? C2 Ru1 P1 C10 -21.6(3) . . . . ? C1 Ru1 P1 C10 -113.9(3) . . . . ? C3 Ru1 P1 C10 70.1(3) . . . . ? Ru1 Ru1 P1 C10 137.6(3) 2 . . . ? Ru1 Ru1 P1 C10 160.1(2) 3 . . . ? C2 Ru1 P1 C16 -143.5(3) . . . . ? C1 Ru1 P1 C16 124.2(3) . . . . ? C3 Ru1 P1 C16 -51.8(3) . . . . ? Ru1 Ru1 P1 C16 15.7(4) 2 . . . ? Ru1 Ru1 P1 C16 38.2(2) 3 . . . ? Cl1A C22 Cl1A Cl1B -43(3) 8_456 . . . ? Cl1A C22 Cl1A Cl1B -138(2) 17_666 . . . ? Cl1B C22 Cl1A Cl1B -163(4) 17_666 . . . ? Cl1B C22 Cl1A Cl1B -70(3) 8_456 . . . ? Cl1A C22 Cl1A Cl1B 120.4(15) 8_456 . . 17_666 ? Cl1A C22 Cl1A Cl1B 25(2) 17_666 . . 17_666 ? Cl1B C22 Cl1A Cl1B 163(4) . . . 17_666 ? Cl1B C22 Cl1A Cl1B 93.1(19) 8_456 . . 17_666 ? Cl1A C22 Cl1A Cl1A -95(2) 17_666 . . 8_456 ? Cl1B C22 Cl1A Cl1A -120.4(15) 17_666 . . 8_456 ? Cl1B C22 Cl1A Cl1A 43(3) . . . 8_456 ? Cl1B C22 Cl1A Cl1A -27.3(19) 8_456 . . 8_456 ? Cl1A C22 Cl1A Cl1A 95(2) 8_456 . . 17_666 ? Cl1B C22 Cl1A Cl1A -25(2) 17_666 . . 17_666 ? Cl1B C22 Cl1A Cl1A 138(2) . . . 17_666 ? Cl1B C22 Cl1A Cl1A 68(3) 8_456 . . 17_666 ? Cl1B Cl1A Cl1B C22 -18(4) 17_666 . . . ? Cl1A Cl1A Cl1B C22 -39(3) 8_456 . . . ? Cl1A Cl1A Cl1B C22 -28.5(12) 17_666 . . . ? C22 Cl1A Cl1B Cl1A 39(3) . . . 8_456 ? Cl1B Cl1A Cl1B Cl1A 21(6) 17_666 . . 8_456 ? Cl1A Cl1A Cl1B Cl1A 10(3) 17_666 . . 8_456 ? Cl1A C22 Cl1B Cl1A 133(4) 8_456 . . . ? Cl1A C22 Cl1B Cl1A 51(3) 17_666 . . . ? Cl1B C22 Cl1B Cl1A 16(4) 17_666 . . . ? Cl1B C22 Cl1B Cl1A 123(2) 8_456 . . . ? Cl1A C22 Cl1B Cl1A -133(4) . . . 8_456 ? Cl1A C22 Cl1B Cl1A -83(3) 17_666 . . 8_456 ? Cl1B C22 Cl1B Cl1A -117.2(16) 17_666 . . 8_456 ? Cl1B C22 Cl1B Cl1A -10(2) 8_456 . . 8_456 ? _diffrn_reflns_theta_full 25.02 _refine_diff_density_max 1.120 _refine_diff_density_min -0.582 _refine_diff_density_rms 0.117 #=END data_compound2 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_sum 'C60 H101 O6 P3 Ru3' _chemical_formula_weight 1314.53 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'Ru' 'Ru' -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'P' 'P' 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' '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' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/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 10.5607(10) _cell_length_b 36.649(2) _cell_length_c 15.9569(10) _cell_angle_alpha 90.00 _cell_angle_beta 96.320(10) _cell_angle_gamma 90.00 _cell_volume 6138.4(8) _cell_formula_units_Z 4 _cell_measurement_temperature 223(2) _cell_measurement_reflns_used 5000 _cell_measurement_theta_min 2.15 _cell_measurement_theta_max 25.08 _exptl_crystal_description plate _exptl_crystal_colour orange _exptl_crystal_size_max 0.50 _exptl_crystal_size_mid 0.25 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas none _exptl_crystal_density_diffrn 1.422 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2744 _exptl_absorpt_coefficient_mu 0.854 _exptl_absorpt_correction_type DIFABS _exptl_absorpt_correction_T_min 0.435 _exptl_absorpt_correction_T_max 0.812 _exptl_special_details ; ? ; _diffrn_ambient_temperature 223(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 'IPDS, Stoe & Cie Company, Germany' _diffrn_measurement_method 'Phi oscillation scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 38984 _diffrn_reflns_av_R_equivalents 0.1071 _diffrn_reflns_av_sigmaI/netI 0.1354 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -44 _diffrn_reflns_limit_k_max 45 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_theta_min 2.02 _diffrn_reflns_theta_max 25.97 _reflns_number_total 11651 _reflns_number_gt 6231 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'EXPOSE, Stoe & Cie Company, Germany' _computing_cell_refinement 'CELL, Stoe & Cie Company, Germany' _computing_data_reduction 'XRED, Stoe & Cie Company, Germany' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme 'calc w=1/[\s^2^(Fo^2^)+(0.0357P)^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 mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 11651 _refine_ls_number_parameters 668 _refine_ls_number_restraints 10 _refine_ls_R_factor_all 0.1038 _refine_ls_R_factor_gt 0.0487 _refine_ls_wR_factor_ref 0.1028 _refine_ls_wR_factor_gt 0.0901 _refine_ls_goodness_of_fit_ref 0.801 _refine_ls_restrained_S_all 0.801 _refine_ls_shift/su_max 0.203 _refine_ls_shift/su_mean 0.004 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_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ru1 Ru 0.22249(5) 0.098382(13) 0.24016(3) 0.03327(12) Uani 1 d . . . H1 H 0.3717 0.1282 0.2310 0.050 Uiso 1 d . . . H2 H 0.1895 0.1265 0.1632 0.050 Uiso 1 d . . . Ru2 Ru 0.33860(5) 0.116497(13) 0.10566(3) 0.03337(12) Uani 1 d . . . Ru3 Ru 0.26157(5) 0.169771(13) 0.20467(3) 0.03791(13) Uani 1 d . . . P1 P 0.29783(15) 0.05927(4) 0.34974(9) 0.0354(3) Uani 1 d . . . P2 P 0.37717(16) 0.21946(4) 0.26564(10) 0.0388(4) Uani 1 d . . . P3 P 0.25824(15) 0.10693(4) -0.03496(9) 0.0348(3) Uani 1 d . . . O1 O 0.1186(5) 0.15288(14) 0.3636(3) 0.0666(16) Uani 1 d . . . O2 O 0.3783(6) 0.19507(14) 0.0429(3) 0.0713(17) Uani 1 d . . . O3 O 0.2885(5) 0.03418(12) 0.1251(3) 0.0486(11) Uani 1 d . . . O4 O -0.0452(4) 0.07094(14) 0.2348(3) 0.0581(13) Uani 1 d . . . O5 O 0.0368(6) 0.21832(19) 0.1583(4) 0.092(2) Uani 1 d . . . O6 O 0.6044(4) 0.09424(15) 0.0813(3) 0.0596(13) Uani 1 d . . . C1 C 0.1766(7) 0.14568(18) 0.3088(4) 0.0465(16) Uani 1 d . . . C2 C 0.3509(7) 0.17345(18) 0.0904(4) 0.0468(16) Uani 1 d . . . C3 C 0.2854(6) 0.06356(17) 0.1442(3) 0.0355(13) Uani 1 d . . . C4 C 0.0605(6) 0.08032(18) 0.2401(4) 0.0434(15) Uani 1 d . . . C5 C 0.1267(7) 0.2005(2) 0.1796(5) 0.0562(18) Uani 1 d . . . C6 C 0.5001(6) 0.10326(18) 0.0858(4) 0.0445(15) Uani 1 d . . . C7 C 0.4664(6) 0.06836(18) 0.3878(4) 0.0409(14) Uani 1 d . . . H7 H 0.4885 0.0524 0.4372 0.049 Uiso 1 calc R . . C8 C 0.4885(6) 0.10749(18) 0.4182(4) 0.0478(16) Uani 1 d . . . H8A H 0.4339 0.1127 0.4626 0.057 Uiso 1 calc R . . H8B H 0.4649 0.1243 0.3713 0.057 Uiso 1 calc R . . C9 C 0.6278(7) 0.1138(2) 0.4525(5) 0.070(2) Uani 1 d . . . H9A H 0.6395 0.1396 0.4681 0.084 Uiso 1 calc R . . H9B H 0.6479 0.0992 0.5036 0.084 Uiso 1 calc R . . C10 C 0.7188(7) 0.1040(3) 0.3899(6) 0.076(2) Uani 1 d . . . H10A H 0.8066 0.1070 0.4160 0.092 Uiso 1 calc R . . H10B H 0.7060 0.1205 0.3413 0.092 Uiso 1 calc R . . C11 C 0.6976(7) 0.0649(2) 0.3606(5) 0.063(2) Uani 1 d . . . H11A H 0.7178 0.0483 0.4084 0.076 Uiso 1 calc R . . H11B H 0.7547 0.0592 0.3180 0.076 Uiso 1 calc R . . C12 C 0.5598(6) 0.0591(2) 0.3233(4) 0.0518(17) Uani 1 d . . . H12A H 0.5479 0.0337 0.3055 0.062 Uiso 1 calc R . . H12B H 0.5414 0.0746 0.2734 0.062 Uiso 1 calc R . . C13 C 0.2196(6) 0.0633(2) 0.4490(4) 0.057(2) Uani 1 d . . . H13 H 0.2276 0.0897 0.4612 0.068 Uiso 1 calc R . . C14 C 0.2871(7) 0.0468(3) 0.5277(4) 0.069(2) Uani 1 d . . . H14A H 0.3768 0.0542 0.5331 0.083 Uiso 1 calc R . . H14B H 0.2839 0.0201 0.5231 0.083 Uiso 1 calc R . . C15 C 0.2278(9) 0.0586(4) 0.6061(5) 0.132(6) Uani 1 d . . . H15A H 0.2664 0.0442 0.6541 0.158 Uiso 1 calc R . . H15B H 0.2493 0.0842 0.6175 0.158 Uiso 1 calc R . . C16 C 0.0938(9) 0.0546(4) 0.6010(5) 0.101(4) Uani 1 d . . . H16A H 0.0634 0.0674 0.6489 0.122 Uiso 1 calc R . . H16B H 0.0738 0.0287 0.6064 0.122 Uiso 1 calc R . . C17 C 0.0231(8) 0.0686(4) 0.5226(5) 0.110(5) Uani 1 d . . . H17A H 0.0187 0.0952 0.5259 0.133 Uiso 1 calc R . . H17B H -0.0642 0.0592 0.5183 0.133 Uiso 1 calc R . . C18 C 0.0828(8) 0.0580(4) 0.4425(5) 0.129(6) Uani 1 d . . . H18A H 0.0638 0.0323 0.4297 0.155 Uiso 1 calc R . . H18B H 0.0430 0.0726 0.3952 0.155 Uiso 1 calc R . . C19 C 0.3028(6) 0.01081(17) 0.3176(4) 0.0389(14) Uani 1 d . . . H19 H 0.3539 0.0111 0.2692 0.047 Uiso 1 calc R . . C20 C 0.3727(8) -0.01660(19) 0.3793(4) 0.0552(18) Uani 1 d . . . H20A H 0.3218 -0.0213 0.4259 0.066 Uiso 1 calc R . . H20B H 0.4547 -0.0063 0.4028 0.066 Uiso 1 calc R . . C21 C 0.3949(7) -0.0525(2) 0.3332(5) 0.0622(19) Uani 1 d . . . H21A H 0.4502 -0.0479 0.2889 0.075 Uiso 1 calc R . . H21B H 0.4380 -0.0700 0.3732 0.075 Uiso 1 calc R . . C22 C 0.2689(8) -0.0688(2) 0.2939(5) 0.067(2) Uani 1 d . . . H22A H 0.2861 -0.0906 0.2613 0.080 Uiso 1 calc R . . H22B H 0.2180 -0.0763 0.3388 0.080 Uiso 1 calc R . . C23 C 0.1947(7) -0.0417(2) 0.2371(5) 0.0614(19) Uani 1 d . . . H23A H 0.1112 -0.0521 0.2173 0.074 Uiso 1 calc R . . H23B H 0.2399 -0.0373 0.1876 0.074 Uiso 1 calc R . . C24 C 0.1753(6) -0.00521(18) 0.2813(5) 0.0495(16) Uani 1 d . . . H24A H 0.1318 0.0120 0.2408 0.059 Uiso 1 calc R . . H24B H 0.1213 -0.0090 0.3267 0.059 Uiso 1 calc R . . C25 C 0.5530(7) 0.2104(2) 0.2803(5) 0.066(2) Uani 1 d . . . H25 H 0.5562 0.1885 0.3167 0.079 Uiso 1 calc R . . C26 C 0.6339(7) 0.2366(2) 0.3364(5) 0.0573(18) Uani 1 d . . . H26A H 0.6262 0.2610 0.3113 0.069 Uiso 1 calc R . . H26B H 0.6004 0.2378 0.3912 0.069 Uiso 1 calc R . . C27 C 0.7728(8) 0.2265(4) 0.3505(7) 0.113(4) Uani 1 d . . . H27A H 0.8207 0.2485 0.3691 0.135 Uiso 1 calc R . . H27B H 0.7838 0.2090 0.3971 0.135 Uiso 1 calc R . . C28 C 0.8269(9) 0.2121(5) 0.2849(8) 0.154(7) Uani 1 d . . . H28A H 0.9045 0.1994 0.3081 0.185 Uiso 1 calc R . . H28B H 0.8536 0.2325 0.2511 0.185 Uiso 1 calc R . . C29 C 0.7509(8) 0.1862(3) 0.2258(6) 0.082(3) Uani 1 d . . . H29A H 0.7583 0.1615 0.2492 0.099 Uiso 1 calc R . . H29B H 0.7863 0.1860 0.1715 0.099 Uiso 1 calc R . . C30 C 0.6087(9) 0.1971(4) 0.2115(8) 0.143(6) Uani 1 d . . . H30A H 0.5992 0.2158 0.1672 0.171 Uiso 1 calc R . . H30B H 0.5601 0.1757 0.1899 0.171 Uiso 1 calc R . . C31 C 0.3599(8) 0.2636(2) 0.2087(4) 0.061(2) Uani 1 d D . . H31 H 0.2713 0.2674 0.2217 0.073 Uiso 0.50 calc PR A 1 H31 H 0.4300 0.2604 0.1739 0.073 Uiso 0.50 d PR A 2 C32 C 0.4077(8) 0.29767(19) 0.2522(5) 0.0588(19) Uani 1 d D . . H32A H 0.3786 0.2972 0.3084 0.071 Uiso 0.50 calc PR B 1 H32B H 0.5008 0.2958 0.2605 0.071 Uiso 0.50 calc PR B 1 H32C H 0.4876 0.2919 0.2855 0.071 Uiso 0.50 d PR B 2 H32D H 0.3471 0.3039 0.2914 0.071 Uiso 0.50 d PR B 2 C33 C 0.377(3) 0.3344(6) 0.2165(14) 0.063(7) Uani 0.50 d PD C 1 H33A H 0.3103 0.3453 0.2466 0.076 Uiso 0.50 calc PR C 1 H33B H 0.4528 0.3498 0.2265 0.076 Uiso 0.50 calc PR C 1 C33A C 0.425(2) 0.3292(7) 0.1974(14) 0.061(6) Uani 0.50 d PD C 2 H33C H 0.4258 0.3513 0.2320 0.073 Uiso 0.50 calc PR C 2 H33D H 0.5092 0.3271 0.1775 0.073 Uiso 0.50 calc PR C 2 C34 C 0.3331(13) 0.3344(2) 0.1250(6) 0.106(4) Uani 1 d D . . H34A H 0.2667 0.3531 0.1154 0.127 Uiso 0.50 calc PR D 1 H34B H 0.4049 0.3426 0.0958 0.127 Uiso 0.50 calc PR D 1 H34C H 0.2618 0.3487 0.1403 0.127 Uiso 0.50 d PR D 2 H34D H 0.3731 0.3484 0.0836 0.127 Uiso 0.50 d PR D 2 C35 C 0.2831(9) 0.3010(2) 0.0829(5) 0.070(2) Uani 1 d D . . H35A H 0.1901 0.3016 0.0807 0.084 Uiso 0.50 calc PR E 1 H35B H 0.3040 0.3016 0.0245 0.084 Uiso 0.50 calc PR E 1 H35C H 0.3434 0.2928 0.0451 0.084 Uiso 0.50 d PR E 2 H35D H 0.2053 0.3075 0.0480 0.084 Uiso 0.50 d PR E 2 C36 C 0.327(2) 0.2664(5) 0.1191(10) 0.072(5) Uani 0.50 d PD F 1 H36A H 0.2599 0.2483 0.1032 0.087 Uiso 0.50 calc PR F 1 H36B H 0.4015 0.2590 0.0920 0.087 Uiso 0.50 calc PR F 1 C36A C 0.2524(16) 0.2684(5) 0.1404(10) 0.055(4) Uani 0.50 d PD F 2 H36C H 0.1733 0.2733 0.1653 0.065 Uiso 0.50 calc PR F 2 H36D H 0.2407 0.2460 0.1069 0.065 Uiso 0.50 calc PR F 2 C37 C 0.3416(7) 0.23114(18) 0.3745(4) 0.0468(16) Uani 1 d . . . H37 H 0.3913 0.2533 0.3923 0.056 Uiso 1 calc R . . C38 C 0.2001(7) 0.2404(2) 0.3764(4) 0.0565(19) Uani 1 d . . . H38A H 0.1777 0.2611 0.3386 0.068 Uiso 1 calc R . . H38B H 0.1482 0.2195 0.3555 0.068 Uiso 1 calc R . . C39 C 0.1693(9) 0.2501(2) 0.4655(6) 0.080(3) Uani 1 d . . . H39A H 0.2136 0.2727 0.4842 0.096 Uiso 1 calc R . . H39B H 0.0775 0.2543 0.4647 0.096 Uiso 1 calc R . . C40 C 0.2102(10) 0.2196(3) 0.5263(5) 0.086(3) Uani 1 d . . . H40A H 0.1931 0.2266 0.5833 0.103 Uiso 1 calc R . . H40B H 0.1605 0.1976 0.5103 0.103 Uiso 1 calc R . . C41 C 0.3495(10) 0.2115(3) 0.5264(5) 0.088(3) Uani 1 d . . . H41A H 0.3731 0.1913 0.5652 0.106 Uiso 1 calc R . . H41B H 0.3993 0.2329 0.5465 0.106 Uiso 1 calc R . . C42 C 0.3818(7) 0.2013(2) 0.4381(4) 0.0589(19) Uani 1 d . . . H42A H 0.4737 0.1972 0.4398 0.071 Uiso 1 calc R . . H42B H 0.3383 0.1785 0.4202 0.071 Uiso 1 calc R . . C43 C 0.0831(5) 0.11705(18) -0.0504(4) 0.0391(13) Uani 1 d . . . H43 H 0.0540 0.1132 -0.1109 0.047 Uiso 1 calc R . . C44 C 0.0518(6) 0.15654(18) -0.0296(4) 0.0477(16) Uani 1 d . . . H44A H 0.0869 0.1620 0.0284 0.057 Uiso 1 calc R . . H44B H 0.0920 0.1730 -0.0672 0.057 Uiso 1 calc R . . C45 C -0.0919(7) 0.1633(2) -0.0393(5) 0.0582(19) Uani 1 d . . . H45A H -0.1087 0.1883 -0.0218 0.070 Uiso 1 calc R . . H45B H -0.1256 0.1607 -0.0987 0.070 Uiso 1 calc R . . C46 C -0.1586(7) 0.1370(2) 0.0129(5) 0.064(2) Uani 1 d . . . H46A H -0.2505 0.1417 0.0048 0.077 Uiso 1 calc R . . H46B H -0.1291 0.1408 0.0727 0.077 Uiso 1 calc R . . C47 C -0.1334(6) 0.0978(2) -0.0111(5) 0.0560(18) Uani 1 d . . . H47A H -0.1774 0.0812 0.0242 0.067 Uiso 1 calc R . . H47B H -0.1669 0.0936 -0.0701 0.067 Uiso 1 calc R . . C48 C 0.0077(6) 0.08986(17) 0.0005(4) 0.0425(15) Uani 1 d . . . H48A H 0.0226 0.0649 -0.0182 0.051 Uiso 1 calc R . . H48B H 0.0391 0.0916 0.0605 0.051 Uiso 1 calc R . . C49 C 0.3243(6) 0.13791(17) -0.1114(4) 0.0409(14) Uani 1 d . . . H49 H 0.3000 0.1628 -0.0952 0.049 Uiso 1 calc R . . C50 C 0.4693(7) 0.1384(2) -0.1064(4) 0.061(2) Uani 1 d . . . H50A H 0.5048 0.1423 -0.0477 0.073 Uiso 1 calc R . . H50B H 0.4992 0.1146 -0.1242 0.073 Uiso 1 calc R . . C51 C 0.5172(8) 0.1680(3) -0.1612(4) 0.069(2) Uani 1 d . . . H51A H 0.4963 0.1919 -0.1391 0.083 Uiso 1 calc R . . H51B H 0.6102 0.1663 -0.1588 0.083 Uiso 1 calc R . . C52 C 0.4597(8) 0.1649(2) -0.2521(5) 0.070(2) Uani 1 d . . . H52A H 0.4893 0.1424 -0.2766 0.084 Uiso 1 calc R . . H52B H 0.4881 0.1855 -0.2844 0.084 Uiso 1 calc R . . C53 C 0.3125(8) 0.1648(2) -0.2583(4) 0.071(2) Uani 1 d . . . H53A H 0.2822 0.1881 -0.2384 0.085 Uiso 1 calc R . . H53B H 0.2771 0.1615 -0.3172 0.085 Uiso 1 calc R . . C54 C 0.2673(7) 0.1334(2) -0.2042(4) 0.0586(19) Uani 1 d . . . H54A H 0.2941 0.1099 -0.2260 0.070 Uiso 1 calc R . . H54B H 0.1741 0.1335 -0.2076 0.070 Uiso 1 calc R . . C55 C 0.2635(6) 0.05894(17) -0.0719(4) 0.0381(13) Uani 1 d . . . H55 H 0.2325 0.0443 -0.0262 0.046 Uiso 1 calc R . . C56 C 0.3962(6) 0.0446(2) -0.0798(5) 0.0544(18) Uani 1 d . . . H56A H 0.4528 0.0509 -0.0291 0.065 Uiso 1 calc R . . H56B H 0.4297 0.0559 -0.1283 0.065 Uiso 1 calc R . . C57 C 0.3937(8) 0.0031(2) -0.0909(5) 0.068(2) Uani 1 d . . . H57A H 0.4794 -0.0056 -0.0986 0.082 Uiso 1 calc R . . H57B H 0.3678 -0.0084 -0.0400 0.082 Uiso 1 calc R . . C58 C 0.3022(7) -0.0078(2) -0.1662(4) 0.0589(19) Uani 1 d . . . H58A H 0.3353 0.0007 -0.2177 0.071 Uiso 1 calc R . . H58B H 0.2970 -0.0345 -0.1688 0.071 Uiso 1 calc R . . C59 C 0.1707(7) 0.0075(2) -0.1628(5) 0.0609(19) Uani 1 d . . . H59A H 0.1322 -0.0037 -0.1159 0.073 Uiso 1 calc R . . H59B H 0.1173 0.0015 -0.2152 0.073 Uiso 1 calc R . . C60 C 0.1758(6) 0.0485(2) -0.1513(4) 0.0524(17) Uani 1 d . . . H60A H 0.0898 0.0578 -0.1468 0.063 Uiso 1 calc R . . H60B H 0.2071 0.0598 -0.2007 0.063 Uiso 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 0.0362(3) 0.0367(3) 0.0269(2) -0.0003(2) 0.00348(18) -0.0016(2) Ru2 0.0354(3) 0.0374(2) 0.0274(2) -0.0002(2) 0.00373(19) -0.0009(2) Ru3 0.0430(3) 0.0363(3) 0.0347(3) -0.0023(2) 0.0057(2) -0.0009(2) P1 0.0376(8) 0.0418(8) 0.0270(7) 0.0025(6) 0.0050(6) -0.0010(7) P2 0.0448(9) 0.0377(8) 0.0337(8) 0.0002(7) 0.0028(7) 0.0010(7) P3 0.0349(8) 0.0426(9) 0.0270(7) 0.0004(6) 0.0036(6) -0.0001(6) O1 0.085(4) 0.058(3) 0.065(3) -0.027(3) 0.043(3) -0.021(3) O2 0.117(5) 0.051(3) 0.051(3) 0.000(2) 0.033(3) -0.025(3) O3 0.077(3) 0.035(2) 0.036(2) -0.0022(19) 0.015(2) 0.001(2) O4 0.036(3) 0.069(3) 0.069(3) 0.005(3) 0.006(2) -0.011(2) O5 0.074(4) 0.095(5) 0.104(5) -0.012(4) -0.015(4) 0.041(4) O6 0.041(3) 0.081(4) 0.059(3) 0.004(3) 0.012(2) 0.008(3) C1 0.053(4) 0.046(4) 0.041(4) -0.008(3) 0.007(3) -0.013(3) C2 0.063(4) 0.043(4) 0.036(3) -0.001(3) 0.012(3) -0.005(3) C3 0.042(3) 0.040(4) 0.023(3) 0.006(3) -0.002(2) 0.005(3) C4 0.049(4) 0.048(4) 0.034(3) -0.001(3) 0.008(3) 0.002(3) C5 0.055(5) 0.055(4) 0.057(4) -0.013(4) -0.002(4) 0.000(4) C6 0.049(4) 0.052(4) 0.032(3) -0.004(3) 0.002(3) -0.008(3) C7 0.045(4) 0.050(4) 0.028(3) -0.002(3) 0.002(3) 0.000(3) C8 0.046(4) 0.047(4) 0.049(4) 0.001(3) -0.004(3) -0.003(3) C9 0.062(5) 0.063(5) 0.078(5) -0.008(4) -0.024(4) -0.005(4) C10 0.045(4) 0.091(7) 0.090(6) 0.006(5) -0.005(4) -0.023(4) C11 0.046(4) 0.088(6) 0.054(4) -0.002(4) 0.004(4) -0.007(4) C12 0.042(4) 0.068(5) 0.046(4) -0.005(3) 0.008(3) -0.006(3) C13 0.041(4) 0.093(6) 0.038(4) 0.001(4) 0.005(3) 0.009(4) C14 0.053(5) 0.119(7) 0.037(4) 0.014(4) 0.006(3) 0.016(5) C15 0.064(6) 0.300(18) 0.033(4) 0.018(7) 0.016(4) 0.029(9) C16 0.081(7) 0.183(12) 0.043(5) 0.011(6) 0.022(5) -0.008(7) C17 0.051(5) 0.242(15) 0.040(4) 0.022(6) 0.014(4) 0.028(7) C18 0.058(6) 0.301(18) 0.029(4) 0.018(7) 0.010(4) 0.009(8) C19 0.035(3) 0.045(3) 0.036(3) 0.007(3) -0.001(3) 0.000(3) C20 0.068(5) 0.044(4) 0.050(4) 0.006(3) -0.007(4) 0.006(3) C21 0.067(5) 0.049(4) 0.067(5) 0.012(4) -0.005(4) 0.009(4) C22 0.076(5) 0.042(4) 0.078(5) 0.001(4) -0.006(5) -0.007(4) C23 0.055(5) 0.044(4) 0.081(5) -0.006(4) -0.016(4) -0.009(3) C24 0.047(4) 0.039(4) 0.060(4) -0.001(3) -0.003(3) -0.005(3) C25 0.039(4) 0.083(6) 0.073(5) -0.032(4) -0.002(4) 0.013(4) C26 0.051(4) 0.064(5) 0.056(4) -0.005(4) 0.000(4) -0.003(4) C27 0.049(5) 0.176(12) 0.107(8) -0.057(8) -0.023(5) 0.006(6) C28 0.043(5) 0.271(19) 0.148(11) -0.111(12) 0.010(7) 0.001(8) C29 0.050(5) 0.107(7) 0.091(7) -0.033(6) 0.013(5) -0.006(5) C30 0.054(6) 0.209(15) 0.165(11) -0.118(11) 0.009(7) 0.012(7) C31 0.078(5) 0.058(5) 0.043(4) 0.007(3) -0.012(4) -0.015(4) C32 0.074(5) 0.044(4) 0.056(4) 0.003(3) -0.003(4) 0.001(4) C33 0.10(2) 0.036(10) 0.055(12) 0.005(9) 0.009(11) -0.003(11) C33A 0.077(16) 0.045(11) 0.061(13) -0.011(9) 0.009(10) -0.023(11) C34 0.188(12) 0.044(5) 0.077(6) 0.009(4) -0.028(7) -0.001(6) C35 0.113(7) 0.042(4) 0.051(4) 0.014(3) -0.005(4) 0.004(4) C36 0.114(18) 0.058(10) 0.042(10) 0.007(8) -0.002(11) -0.014(12) C36A 0.063(11) 0.048(9) 0.051(10) -0.001(7) -0.003(8) -0.004(9) C37 0.058(4) 0.046(4) 0.037(3) -0.001(3) 0.009(3) -0.002(3) C38 0.073(5) 0.048(4) 0.050(4) -0.003(3) 0.015(4) -0.005(4) C39 0.100(7) 0.056(5) 0.093(6) -0.022(5) 0.054(6) -0.013(5) C40 0.105(8) 0.109(8) 0.050(5) -0.009(5) 0.039(5) -0.032(6) C41 0.116(8) 0.109(8) 0.039(4) 0.007(5) 0.006(5) -0.035(6) C42 0.064(5) 0.077(5) 0.035(3) 0.013(3) 0.005(3) -0.012(4) C43 0.037(3) 0.051(3) 0.029(3) 0.004(3) 0.001(3) 0.004(3) C44 0.046(4) 0.055(4) 0.044(4) 0.011(3) 0.010(3) 0.005(3) C45 0.051(4) 0.065(5) 0.059(4) 0.014(4) 0.004(4) 0.015(4) C46 0.044(4) 0.075(5) 0.075(5) 0.007(4) 0.016(4) 0.009(4) C47 0.041(4) 0.069(5) 0.060(4) 0.000(4) 0.015(3) -0.004(4) C48 0.043(4) 0.045(4) 0.041(3) -0.003(3) 0.010(3) -0.003(3) C49 0.047(4) 0.045(4) 0.031(3) 0.002(3) 0.002(3) 0.004(3) C50 0.046(4) 0.094(6) 0.045(4) 0.022(4) 0.011(3) -0.007(4) C51 0.057(5) 0.098(6) 0.053(4) 0.022(4) 0.011(4) -0.019(5) C52 0.070(5) 0.086(6) 0.057(5) 0.030(4) 0.023(4) -0.004(4) C53 0.075(6) 0.097(6) 0.041(4) 0.031(4) 0.010(4) -0.008(5) C54 0.056(5) 0.076(5) 0.042(4) 0.012(4) -0.001(4) -0.007(4) C55 0.040(3) 0.047(3) 0.026(3) 0.001(3) 0.000(3) 0.001(3) C56 0.045(4) 0.057(4) 0.060(4) -0.022(4) 0.000(3) 0.008(3) C57 0.065(5) 0.063(5) 0.071(5) -0.022(4) -0.021(4) 0.025(4) C58 0.073(5) 0.053(4) 0.048(4) -0.005(3) -0.002(4) 0.004(4) C59 0.067(5) 0.063(5) 0.048(4) -0.020(4) -0.011(4) 0.001(4) C60 0.043(4) 0.066(4) 0.045(4) -0.009(3) -0.010(3) 0.012(3) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ru1 H2 1.6116 . ? Ru1 C4 1.834(7) . ? Ru1 H1 1.9363 . ? Ru1 C1 2.134(7) . ? Ru1 C3 2.154(6) . ? Ru1 P1 2.3322(16) . ? Ru1 Ru2 2.6702(6) . ? Ru1 Ru3 2.7180(7) . ? Ru2 C6 1.834(7) . ? Ru2 H2 1.9429 . ? Ru2 H1 2.0377 . ? Ru2 C2 2.107(7) . ? Ru2 C3 2.129(6) . ? Ru2 P3 2.3364(16) . ? Ru2 Ru3 2.6931(7) . ? Ru3 C5 1.825(8) . ? Ru3 H2 1.8496 . ? Ru3 H1 1.9346 . ? Ru3 C2 2.147(5) . ? Ru3 C1 2.161(6) . ? Ru3 P2 2.3435(17) . ? P1 C7 1.847(7) . ? P1 C19 1.851(6) . ? P1 C13 1.871(6) . ? P2 C31 1.854(7) . ? P2 C37 1.867(6) . ? P2 C25 1.875(7) . ? P3 C55 1.858(6) . ? P3 C49 1.858(6) . ? P3 C43 1.876(6) . ? O1 C1 1.153(6) . ? O2 C2 1.155(7) . ? O3 C3 1.120(7) . ? O4 C4 1.162(7) . ? O5 C5 1.172(9) . ? O6 C6 1.160(7) . ? C7 C8 1.524(9) . ? C7 C12 1.539(7) . ? C8 C9 1.530(10) . ? C9 C10 1.504(10) . ? C10 C11 1.517(12) . ? C11 C12 1.525(10) . ? C13 C18 1.449(11) . ? C13 C14 1.500(10) . ? C14 C15 1.522(10) . ? C15 C16 1.416(12) . ? C16 C17 1.475(12) . ? C17 C18 1.536(10) . ? C19 C24 1.524(9) . ? C19 C20 1.537(9) . ? C20 C21 1.538(10) . ? C21 C22 1.528(11) . ? C22 C23 1.506(10) . ? C23 C24 1.536(9) . ? C25 C30 1.390(11) . ? C25 C26 1.510(10) . ? C26 C27 1.504(11) . ? C27 C28 1.354(12) . ? C28 C29 1.507(14) . ? C29 C30 1.547(13) . ? C31 C36 1.438(17) . ? C31 C32 1.489(10) . ? C31 C36A 1.495(18) . ? C32 C33A 1.47(2) . ? C32 C33 1.48(2) . ? C33 C34 1.48(3) . ? C33A C34 1.44(3) . ? C34 C35 1.467(11) . ? C35 C36 1.448(19) . ? C35 C36A 1.561(17) . ? C37 C42 1.520(9) . ? C37 C38 1.536(10) . ? C38 C39 1.535(9) . ? C39 C40 1.513(13) . ? C40 C41 1.501(13) . ? C41 C42 1.532(10) . ? C43 C44 1.529(9) . ? C43 C48 1.558(8) . ? C44 C45 1.529(9) . ? C45 C46 1.500(10) . ? C46 C47 1.519(10) . ? C47 C48 1.509(9) . ? C49 C50 1.524(9) . ? C49 C54 1.545(9) . ? C50 C51 1.516(9) . ? C51 C52 1.513(11) . ? C52 C53 1.547(11) . ? C53 C54 1.544(9) . ? C55 C56 1.515(8) . ? C55 C60 1.533(9) . ? C56 C57 1.529(10) . ? C57 C58 1.511(10) . ? C58 C59 1.504(10) . ? C59 C60 1.515(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 H2 Ru1 C4 96.1 . . ? H2 Ru1 H1 72.0 . . ? C4 Ru1 H1 166.0 . . ? H2 Ru1 C1 80.2 . . ? C4 Ru1 C1 91.7(3) . . ? H1 Ru1 C1 79.2 . . ? H2 Ru1 C3 84.0 . . ? C4 Ru1 C3 98.4(2) . . ? H1 Ru1 C3 87.9 . . ? C1 Ru1 C3 162.0(2) . . ? H2 Ru1 P1 172.6 . . ? C4 Ru1 P1 91.1(2) . . ? H1 Ru1 P1 101.0 . . ? C1 Ru1 P1 101.11(19) . . ? C3 Ru1 P1 93.57(16) . . ? H2 Ru1 Ru2 46.2 . . ? C4 Ru1 Ru2 126.86(19) . . ? H1 Ru1 Ru2 49.4 . . ? C1 Ru1 Ru2 111.14(17) . . ? C3 Ru1 Ru2 51.02(15) . . ? P1 Ru1 Ru2 127.34(4) . . ? H2 Ru1 Ru3 41.5 . . ? C4 Ru1 Ru3 120.7(2) . . ? H1 Ru1 Ru3 45.4 . . ? C1 Ru1 Ru3 51.19(17) . . ? C3 Ru1 Ru3 110.88(15) . . ? P1 Ru1 Ru3 134.49(5) . . ? Ru2 Ru1 Ru3 59.968(17) . . ? C6 Ru2 H2 161.6 . . ? C6 Ru2 H1 99.4 . . ? H2 Ru2 H1 63.7 . . ? C6 Ru2 C2 99.9(3) . . ? H2 Ru2 C2 86.1 . . ? H1 Ru2 C2 84.2 . . ? C6 Ru2 C3 95.1(3) . . ? H2 Ru2 C3 77.4 . . ? H1 Ru2 C3 86.0 . . ? C2 Ru2 C3 163.2(2) . . ? C6 Ru2 P3 92.34(19) . . ? H2 Ru2 P3 104.7 . . ? H1 Ru2 P3 168.3 . . ? C2 Ru2 P3 93.34(18) . . ? C3 Ru2 P3 93.51(16) . . ? C6 Ru2 Ru1 126.2(2) . . ? H2 Ru2 Ru1 36.8 . . ? H1 Ru2 Ru1 46.2 . . ? C2 Ru2 Ru1 112.26(15) . . ? C3 Ru2 Ru1 51.84(15) . . ? P3 Ru2 Ru1 125.75(4) . . ? C6 Ru2 Ru3 129.8(2) . . ? H2 Ru2 Ru3 43.4 . . ? H1 Ru2 Ru3 45.7 . . ? C2 Ru2 Ru3 51.39(15) . . ? C3 Ru2 Ru3 112.63(15) . . ? P3 Ru2 Ru3 124.82(4) . . ? Ru1 Ru2 Ru3 60.898(17) . . ? C5 Ru3 H2 99.8 . . ? C5 Ru3 H1 165.8 . . ? H2 Ru3 H1 67.4 . . ? C5 Ru3 C2 100.4(3) . . ? H2 Ru3 C2 87.3 . . ? H1 Ru3 C2 85.6 . . ? C5 Ru3 C1 92.3(3) . . ? H2 Ru3 C1 74.7 . . ? H1 Ru3 C1 78.6 . . ? C2 Ru3 C1 159.5(2) . . ? C5 Ru3 P2 88.2(2) . . ? H2 Ru3 P2 171.8 . . ? H1 Ru3 P2 104.4 . . ? C2 Ru3 P2 92.64(19) . . ? C1 Ru3 P2 103.88(18) . . ? C5 Ru3 Ru2 126.7(2) . . ? H2 Ru3 Ru2 46.2 . . ? H1 Ru3 Ru2 49.0 . . ? C2 Ru3 Ru2 50.07(18) . . ? C1 Ru3 Ru2 109.41(18) . . ? P2 Ru3 Ru2 129.03(4) . . ? C5 Ru3 Ru1 120.5(2) . . ? H2 Ru3 Ru1 35.2 . . ? H1 Ru3 Ru1 45.4 . . ? C2 Ru3 Ru1 109.17(18) . . ? C1 Ru3 Ru1 50.30(18) . . ? P2 Ru3 Ru1 138.21(5) . . ? Ru2 Ru3 Ru1 59.135(17) . . ? C7 P1 C19 102.0(3) . . ? C7 P1 C13 102.0(3) . . ? C19 P1 C13 109.7(3) . . ? C7 P1 Ru1 111.9(2) . . ? C19 P1 Ru1 113.6(2) . . ? C13 P1 Ru1 116.1(2) . . ? C31 P2 C37 103.7(3) . . ? C31 P2 C25 105.0(4) . . ? C37 P2 C25 102.8(3) . . ? C31 P2 Ru3 117.1(2) . . ? C37 P2 Ru3 114.5(2) . . ? C25 P2 Ru3 112.2(3) . . ? C55 P3 C49 110.1(3) . . ? C55 P3 C43 102.1(3) . . ? C49 P3 C43 103.3(3) . . ? C55 P3 Ru2 115.3(2) . . ? C49 P3 Ru2 114.6(2) . . ? C43 P3 Ru2 110.18(18) . . ? O1 C1 Ru1 138.2(5) . . ? O1 C1 Ru3 142.2(5) . . ? Ru1 C1 Ru3 78.5(2) . . ? O2 C2 Ru2 141.1(5) . . ? O2 C2 Ru3 139.9(5) . . ? Ru2 C2 Ru3 78.5(2) . . ? O3 C3 Ru2 141.3(4) . . ? O3 C3 Ru1 141.6(4) . . ? Ru2 C3 Ru1 77.1(2) . . ? O4 C4 Ru1 174.4(6) . . ? O5 C5 Ru3 174.5(7) . . ? O6 C6 Ru2 173.6(6) . . ? C8 C7 C12 109.4(5) . . ? C8 C7 P1 112.5(4) . . ? C12 C7 P1 114.0(4) . . ? C7 C8 C9 111.4(6) . . ? C10 C9 C8 112.7(6) . . ? C9 C10 C11 110.3(6) . . ? C10 C11 C12 110.7(7) . . ? C11 C12 C7 111.3(5) . . ? C18 C13 C14 112.6(7) . . ? C18 C13 P1 117.3(5) . . ? C14 C13 P1 117.6(5) . . ? C13 C14 C15 111.9(7) . . ? C16 C15 C14 115.0(9) . . ? C15 C16 C17 115.0(7) . . ? C16 C17 C18 113.7(8) . . ? C13 C18 C17 113.8(8) . . ? C24 C19 C20 109.5(5) . . ? C24 C19 P1 115.1(4) . . ? C20 C19 P1 118.4(5) . . ? C19 C20 C21 110.0(6) . . ? C22 C21 C20 111.0(6) . . ? C23 C22 C21 111.2(6) . . ? C22 C23 C24 112.6(7) . . ? C19 C24 C23 110.7(5) . . ? C30 C25 C26 115.4(7) . . ? C30 C25 P2 117.6(7) . . ? C26 C25 P2 116.8(5) . . ? C27 C26 C25 114.4(7) . . ? C28 C27 C26 117.9(9) . . ? C27 C28 C29 119.3(9) . . ? C28 C29 C30 111.7(8) . . ? C25 C30 C29 117.6(10) . . ? C36 C31 C32 115.9(9) . . ? C36 C31 C36A 35.3(8) . . ? C32 C31 C36A 115.6(9) . . ? C36 C31 P2 123.2(9) . . ? C32 C31 P2 119.6(5) . . ? C36A C31 P2 119.0(8) . . ? C33A C32 C33 25.4(10) . . ? C33A C32 C31 116.0(11) . . ? C33 C32 C31 122.2(12) . . ? C34 C33 C32 114.2(16) . . ? C34 C33A C32 117.7(18) . . ? C33A C34 C35 115.7(12) . . ? C33A C34 C33 25.6(11) . . ? C35 C34 C33 120.6(12) . . ? C36 C35 C34 117.7(10) . . ? C36 C35 C36A 34.2(8) . . ? C34 C35 C36A 117.1(9) . . ? C31 C36 C35 119.4(13) . . ? C31 C36A C35 109.2(11) . . ? C42 C37 C38 110.3(5) . . ? C42 C37 P2 112.7(5) . . ? C38 C37 P2 111.4(5) . . ? C39 C38 C37 112.0(7) . . ? C40 C39 C38 110.4(6) . . ? C41 C40 C39 111.0(7) . . ? C40 C41 C42 111.4(8) . . ? C37 C42 C41 111.4(7) . . ? C44 C43 C48 110.9(4) . . ? C44 C43 P3 113.1(5) . . ? C48 C43 P3 111.0(4) . . ? C45 C44 C43 111.6(6) . . ? C46 C45 C44 111.2(6) . . ? C45 C46 C47 111.2(6) . . ? C48 C47 C46 110.5(6) . . ? C47 C48 C43 111.6(6) . . ? C50 C49 C54 109.6(5) . . ? C50 C49 P3 114.8(5) . . ? C54 C49 P3 115.4(5) . . ? C51 C50 C49 112.0(6) . . ? C52 C51 C50 112.1(7) . . ? C51 C52 C53 110.9(6) . . ? C54 C53 C52 109.7(7) . . ? C53 C54 C49 110.1(6) . . ? C56 C55 C60 109.0(5) . . ? C56 C55 P3 114.6(4) . . ? C60 C55 P3 117.5(5) . . ? C55 C56 C57 110.5(6) . . ? C58 C57 C56 110.9(7) . . ? C59 C58 C57 112.7(6) . . ? C58 C59 C60 110.7(6) . . ? C59 C60 C55 111.0(6) . . ? 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 H2 Ru1 Ru2 C6 169.9 . . . . ? C4 Ru1 Ru2 C6 -132.4(3) . . . . ? H1 Ru1 Ru2 C6 65.0 . . . . ? C1 Ru1 Ru2 C6 118.4(3) . . . . ? C3 Ru1 Ru2 C6 -64.2(3) . . . . ? P1 Ru1 Ru2 C6 -5.2(3) . . . . ? Ru3 Ru1 Ru2 C6 120.0(3) . . . . ? C4 Ru1 Ru2 H2 57.8 . . . . ? H1 Ru1 Ru2 H2 -104.9 . . . . ? C1 Ru1 Ru2 H2 -51.4 . . . . ? C3 Ru1 Ru2 H2 126.0 . . . . ? P1 Ru1 Ru2 H2 -175.1 . . . . ? Ru3 Ru1 Ru2 H2 -49.9 . . . . ? H2 Ru1 Ru2 H1 104.9 . . . . ? C4 Ru1 Ru2 H1 162.7 . . . . ? C1 Ru1 Ru2 H1 53.5 . . . . ? C3 Ru1 Ru2 H1 -129.1 . . . . ? P1 Ru1 Ru2 H1 -70.2 . . . . ? Ru3 Ru1 Ru2 H1 55.0 . . . . ? H2 Ru1 Ru2 C2 47.9 . . . . ? C4 Ru1 Ru2 C2 105.6(3) . . . . ? H1 Ru1 Ru2 C2 -57.0 . . . . ? C1 Ru1 Ru2 C2 -3.6(3) . . . . ? C3 Ru1 Ru2 C2 173.8(3) . . . . ? P1 Ru1 Ru2 C2 -127.3(2) . . . . ? Ru3 Ru1 Ru2 C2 -2.0(2) . . . . ? H2 Ru1 Ru2 C3 -126.0 . . . . ? C4 Ru1 Ru2 C3 -68.2(3) . . . . ? H1 Ru1 Ru2 C3 129.1 . . . . ? C1 Ru1 Ru2 C3 -177.4(3) . . . . ? P1 Ru1 Ru2 C3 58.9(2) . . . . ? Ru3 Ru1 Ru2 C3 -175.8(2) . . . . ? H2 Ru1 Ru2 P3 -64.0 . . . . ? C4 Ru1 Ru2 P3 -6.2(3) . . . . ? H1 Ru1 Ru2 P3 -168.9 . . . . ? C1 Ru1 Ru2 P3 -115.4(2) . . . . ? C3 Ru1 Ru2 P3 62.0(2) . . . . ? P1 Ru1 Ru2 P3 120.90(7) . . . . ? Ru3 Ru1 Ru2 P3 -113.86(5) . . . . ? H2 Ru1 Ru2 Ru3 49.9 . . . . ? C4 Ru1 Ru2 Ru3 107.6(3) . . . . ? H1 Ru1 Ru2 Ru3 -55.0 . . . . ? C1 Ru1 Ru2 Ru3 -1.6(2) . . . . ? C3 Ru1 Ru2 Ru3 175.8(2) . . . . ? P1 Ru1 Ru2 Ru3 -125.25(6) . . . . ? C6 Ru2 Ru3 C5 138.4(4) . . . . ? H2 Ru2 Ru3 C5 -65.1 . . . . ? H1 Ru2 Ru3 C5 -162.6 . . . . ? C2 Ru2 Ru3 C5 70.7(4) . . . . ? C3 Ru2 Ru3 C5 -103.4(3) . . . . ? P3 Ru2 Ru3 C5 8.4(3) . . . . ? Ru1 Ru2 Ru3 C5 -106.9(3) . . . . ? C6 Ru2 Ru3 H2 -156.5 . . . . ? H1 Ru2 Ru3 H2 -97.5 . . . . ? C2 Ru2 Ru3 H2 135.8 . . . . ? C3 Ru2 Ru3 H2 -38.3 . . . . ? P3 Ru2 Ru3 H2 73.5 . . . . ? Ru1 Ru2 Ru3 H2 -41.8 . . . . ? C6 Ru2 Ru3 H1 -58.9 . . . . ? H2 Ru2 Ru3 H1 97.5 . . . . ? C2 Ru2 Ru3 H1 -126.7 . . . . ? C3 Ru2 Ru3 H1 59.2 . . . . ? P3 Ru2 Ru3 H1 171.0 . . . . ? Ru1 Ru2 Ru3 H1 55.7 . . . . ? C6 Ru2 Ru3 C2 67.8(4) . . . . ? H2 Ru2 Ru3 C2 -135.8 . . . . ? H1 Ru2 Ru3 C2 126.7 . . . . ? C3 Ru2 Ru3 C2 -174.1(3) . . . . ? P3 Ru2 Ru3 C2 -62.3(3) . . . . ? Ru1 Ru2 Ru3 C2 -177.6(3) . . . . ? C6 Ru2 Ru3 C1 -113.1(3) . . . . ? H2 Ru2 Ru3 C1 43.3 . . . . ? H1 Ru2 Ru3 C1 -54.2 . . . . ? C2 Ru2 Ru3 C1 179.1(3) . . . . ? C3 Ru2 Ru3 C1 5.1(3) . . . . ? P3 Ru2 Ru3 C1 116.8(2) . . . . ? Ru1 Ru2 Ru3 C1 1.5(2) . . . . ? C6 Ru2 Ru3 P2 14.7(3) . . . . ? H2 Ru2 Ru3 P2 171.2 . . . . ? H1 Ru2 Ru3 P2 73.6 . . . . ? C2 Ru2 Ru3 P2 -53.1(3) . . . . ? C3 Ru2 Ru3 P2 132.86(18) . . . . ? P3 Ru2 Ru3 P2 -115.38(7) . . . . ? Ru1 Ru2 Ru3 P2 129.32(6) . . . . ? C6 Ru2 Ru3 Ru1 -114.6(3) . . . . ? H2 Ru2 Ru3 Ru1 41.8 . . . . ? H1 Ru2 Ru3 Ru1 -55.7 . . . . ? C2 Ru2 Ru3 Ru1 177.6(3) . . . . ? C3 Ru2 Ru3 Ru1 3.54(18) . . . . ? P3 Ru2 Ru3 Ru1 115.30(5) . . . . ? H2 Ru1 Ru3 C5 60.7 . . . . ? C4 Ru1 Ru3 C5 -0.4(3) . . . . ? H1 Ru1 Ru3 C5 178.1 . . . . ? C1 Ru1 Ru3 C5 -64.7(4) . . . . ? C3 Ru1 Ru3 C5 113.7(3) . . . . ? P1 Ru1 Ru3 C5 -128.4(3) . . . . ? Ru2 Ru1 Ru3 C5 117.2(3) . . . . ? C4 Ru1 Ru3 H2 -61.1 . . . . ? H1 Ru1 Ru3 H2 117.5 . . . . ? C1 Ru1 Ru3 H2 -125.4 . . . . ? C3 Ru1 Ru3 H2 53.0 . . . . ? P1 Ru1 Ru3 H2 171.0 . . . . ? Ru2 Ru1 Ru3 H2 56.5 . . . . ? H2 Ru1 Ru3 H1 -117.5 . . . . ? C4 Ru1 Ru3 H1 -178.5 . . . . ? C1 Ru1 Ru3 H1 117.2 . . . . ? C3 Ru1 Ru3 H1 -64.4 . . . . ? P1 Ru1 Ru3 H1 53.5 . . . . ? Ru2 Ru1 Ru3 H1 -61.0 . . . . ? H2 Ru1 Ru3 C2 -54.6 . . . . ? C4 Ru1 Ru3 C2 -115.6(3) . . . . ? H1 Ru1 Ru3 C2 62.9 . . . . ? C1 Ru1 Ru3 C2 -179.9(3) . . . . ? C3 Ru1 Ru3 C2 -1.5(3) . . . . ? P1 Ru1 Ru3 C2 116.4(2) . . . . ? Ru2 Ru1 Ru3 C2 1.9(2) . . . . ? H2 Ru1 Ru3 C1 125.4 . . . . ? C4 Ru1 Ru3 C1 64.3(3) . . . . ? H1 Ru1 Ru3 C1 -117.2 . . . . ? C3 Ru1 Ru3 C1 178.4(3) . . . . ? P1 Ru1 Ru3 C1 -63.7(3) . . . . ? Ru2 Ru1 Ru3 C1 -178.1(3) . . . . ? H2 Ru1 Ru3 P2 -172.1 . . . . ? C4 Ru1 Ru3 P2 126.8(2) . . . . ? H1 Ru1 Ru3 P2 -54.6 . . . . ? C1 Ru1 Ru3 P2 62.5(3) . . . . ? C3 Ru1 Ru3 P2 -119.06(18) . . . . ? P1 Ru1 Ru3 P2 -1.14(9) . . . . ? Ru2 Ru1 Ru3 P2 -115.60(6) . . . . ? H2 Ru1 Ru3 Ru2 -56.5 . . . . ? C4 Ru1 Ru3 Ru2 -117.6(2) . . . . ? H1 Ru1 Ru3 Ru2 61.0 . . . . ? C1 Ru1 Ru3 Ru2 178.1(3) . . . . ? C3 Ru1 Ru3 Ru2 -3.46(17) . . . . ? P1 Ru1 Ru3 Ru2 114.47(6) . . . . ? H2 Ru1 P1 C7 16.9 . . . . ? C4 Ru1 P1 C7 -174.3(3) . . . . ? H1 Ru1 P1 C7 -1.3 . . . . ? C1 Ru1 P1 C7 -82.3(3) . . . . ? C3 Ru1 P1 C7 87.2(3) . . . . ? Ru2 Ru1 P1 C7 45.4(2) . . . . ? Ru3 Ru1 P1 C7 -36.9(2) . . . . ? H2 Ru1 P1 C19 -98.0 . . . . ? C4 Ru1 P1 C19 70.9(3) . . . . ? H1 Ru1 P1 C19 -116.2 . . . . ? C1 Ru1 P1 C19 162.8(3) . . . . ? C3 Ru1 P1 C19 -27.6(3) . . . . ? Ru2 Ru1 P1 C19 -69.4(2) . . . . ? Ru3 Ru1 P1 C19 -151.8(2) . . . . ? H2 Ru1 P1 C13 133.4 . . . . ? C4 Ru1 P1 C13 -57.8(3) . . . . ? H1 Ru1 P1 C13 115.2 . . . . ? C1 Ru1 P1 C13 34.1(3) . . . . ? C3 Ru1 P1 C13 -156.3(3) . . . . ? Ru2 Ru1 P1 C13 161.9(3) . . . . ? Ru3 Ru1 P1 C13 79.5(3) . . . . ? C5 Ru3 P2 C31 -41.7(4) . . . . ? H2 Ru3 P2 C31 147.7 . . . . ? H1 Ru3 P2 C31 144.8 . . . . ? C2 Ru3 P2 C31 58.6(4) . . . . ? C1 Ru3 P2 C31 -133.7(4) . . . . ? Ru2 Ru3 P2 C31 96.5(3) . . . . ? Ru1 Ru3 P2 C31 -178.4(3) . . . . ? C5 Ru3 P2 C37 80.1(3) . . . . ? H2 Ru3 P2 C37 -90.5 . . . . ? H1 Ru3 P2 C37 -93.4 . . . . ? C2 Ru3 P2 C37 -179.6(3) . . . . ? C1 Ru3 P2 C37 -11.9(3) . . . . ? Ru2 Ru3 P2 C37 -141.8(2) . . . . ? Ru1 Ru3 P2 C37 -56.6(3) . . . . ? C5 Ru3 P2 C25 -163.2(4) . . . . ? H2 Ru3 P2 C25 26.2 . . . . ? H1 Ru3 P2 C25 23.3 . . . . ? C2 Ru3 P2 C25 -62.9(4) . . . . ? C1 Ru3 P2 C25 104.8(4) . . . . ? Ru2 Ru3 P2 C25 -25.0(3) . . . . ? Ru1 Ru3 P2 C25 60.1(3) . . . . ? C6 Ru2 P3 C55 64.9(3) . . . . ? H2 Ru2 P3 C55 -108.3 . . . . ? H1 Ru2 P3 C55 -117.7 . . . . ? C2 Ru2 P3 C55 164.9(3) . . . . ? C3 Ru2 P3 C55 -30.4(3) . . . . ? Ru1 Ru2 P3 C55 -74.4(2) . . . . ? Ru3 Ru2 P3 C55 -151.2(2) . . . . ? C6 Ru2 P3 C49 -64.4(3) . . . . ? H2 Ru2 P3 C49 122.4 . . . . ? H1 Ru2 P3 C49 113.1 . . . . ? C2 Ru2 P3 C49 35.6(3) . . . . ? C3 Ru2 P3 C49 -159.7(3) . . . . ? Ru1 Ru2 P3 C49 156.3(2) . . . . ? Ru3 Ru2 P3 C49 79.5(2) . . . . ? C6 Ru2 P3 C43 179.7(3) . . . . ? H2 Ru2 P3 C43 6.5 . . . . ? H1 Ru2 P3 C43 -2.9 . . . . ? C2 Ru2 P3 C43 -80.3(3) . . . . ? C3 Ru2 P3 C43 84.4(3) . . . . ? Ru1 Ru2 P3 C43 40.4(2) . . . . ? Ru3 Ru2 P3 C43 -36.4(2) . . . . ? H2 Ru1 C1 O1 135.8 . . . . ? C4 Ru1 C1 O1 39.9(9) . . . . ? H1 Ru1 C1 O1 -150.8 . . . . ? C3 Ru1 C1 O1 164.2(7) . . . . ? P1 Ru1 C1 O1 -51.6(9) . . . . ? Ru2 Ru1 C1 O1 170.8(8) . . . . ? Ru3 Ru1 C1 O1 169.0(10) . . . . ? H2 Ru1 C1 Ru3 -33.2 . . . . ? C4 Ru1 C1 Ru3 -129.2(3) . . . . ? H1 Ru1 C1 Ru3 40.1 . . . . ? C3 Ru1 C1 Ru3 -4.8(9) . . . . ? P1 Ru1 C1 Ru3 139.34(14) . . . . ? Ru2 Ru1 C1 Ru3 1.7(2) . . . . ? C5 Ru3 C1 O1 -39.3(10) . . . . ? H2 Ru3 C1 O1 -138.8 . . . . ? H1 Ru3 C1 O1 151.7 . . . . ? C2 Ru3 C1 O1 -167.9(8) . . . . ? P2 Ru3 C1 O1 49.5(10) . . . . ? Ru2 Ru3 C1 O1 -169.7(9) . . . . ? Ru1 Ru3 C1 O1 -168.1(11) . . . . ? C5 Ru3 C1 Ru1 128.8(3) . . . . ? H2 Ru3 C1 Ru1 29.2 . . . . ? H1 Ru3 C1 Ru1 -40.3 . . . . ? C2 Ru3 C1 Ru1 0.2(9) . . . . ? P2 Ru3 C1 Ru1 -142.48(13) . . . . ? Ru2 Ru3 C1 Ru1 -1.7(2) . . . . ? C6 Ru2 C2 O2 53.2(10) . . . . ? H2 Ru2 C2 O2 -144.3 . . . . ? H1 Ru2 C2 O2 151.7 . . . . ? C3 Ru2 C2 O2 -153.7(8) . . . . ? P3 Ru2 C2 O2 -39.8(10) . . . . ? Ru1 Ru2 C2 O2 -170.8(9) . . . . ? Ru3 Ru2 C2 O2 -173.0(11) . . . . ? C6 Ru2 C2 Ru3 -133.8(2) . . . . ? H2 Ru2 C2 Ru3 28.7 . . . . ? H1 Ru2 C2 Ru3 -35.2 . . . . ? C3 Ru2 C2 Ru3 19.3(10) . . . . ? P3 Ru2 C2 Ru3 133.26(16) . . . . ? Ru1 Ru2 C2 Ru3 2.2(2) . . . . ? C5 Ru3 C2 O2 43.5(10) . . . . ? H2 Ru3 C2 O2 142.9 . . . . ? H1 Ru3 C2 O2 -149.5 . . . . ? C1 Ru3 C2 O2 170.9(8) . . . . ? P2 Ru3 C2 O2 -45.2(9) . . . . ? Ru2 Ru3 C2 O2 173.2(11) . . . . ? Ru1 Ru3 C2 O2 171.0(9) . . . . ? C5 Ru3 C2 Ru2 -129.7(3) . . . . ? H2 Ru3 C2 Ru2 -30.2 . . . . ? H1 Ru3 C2 Ru2 37.3 . . . . ? C1 Ru3 C2 Ru2 -2.3(9) . . . . ? P2 Ru3 C2 Ru2 141.57(17) . . . . ? Ru1 Ru3 C2 Ru2 -2.2(2) . . . . ? C6 Ru2 C3 O3 -46.8(9) . . . . ? H2 Ru2 C3 O3 150.2 . . . . ? H1 Ru2 C3 O3 -145.9 . . . . ? C2 Ru2 C3 O3 159.8(8) . . . . ? P3 Ru2 C3 O3 45.9(8) . . . . ? Ru1 Ru2 C3 O3 180.0(10) . . . . ? Ru3 Ru2 C3 O3 176.0(8) . . . . ? C6 Ru2 C3 Ru1 133.2(2) . . . . ? H2 Ru2 C3 Ru1 -29.8 . . . . ? H1 Ru2 C3 Ru1 34.1 . . . . ? C2 Ru2 C3 Ru1 -20.2(10) . . . . ? P3 Ru2 C3 Ru1 -134.12(13) . . . . ? Ru3 Ru2 C3 Ru1 -3.9(2) . . . . ? H2 Ru1 C3 O3 -144.0 . . . . ? C4 Ru1 C3 O3 -48.7(9) . . . . ? H1 Ru1 C3 O3 143.9 . . . . ? C1 Ru1 C3 O3 -172.1(8) . . . . ? P1 Ru1 C3 O3 43.0(9) . . . . ? Ru2 Ru1 C3 O3 -180.0(10) . . . . ? Ru3 Ru1 C3 O3 -176.1(8) . . . . ? H2 Ru1 C3 Ru2 36.0 . . . . ? C4 Ru1 C3 Ru2 131.3(2) . . . . ? H1 Ru1 C3 Ru2 -36.1 . . . . ? C1 Ru1 C3 Ru2 7.9(9) . . . . ? P1 Ru1 C3 Ru2 -136.99(13) . . . . ? Ru3 Ru1 C3 Ru2 3.85(19) . . . . ? H2 Ru1 C4 O4 -3.6 . . . . ? H1 Ru1 C4 O4 27.8 . . . . ? C1 Ru1 C4 O4 77(6) . . . . ? C3 Ru1 C4 O4 -88(6) . . . . ? P1 Ru1 C4 O4 178(100) . . . . ? Ru2 Ru1 C4 O4 -41(6) . . . . ? Ru3 Ru1 C4 O4 32(6) . . . . ? H2 Ru3 C5 O5 -26.0 . . . . ? H1 Ru3 C5 O5 -51.3 . . . . ? C2 Ru3 C5 O5 63(7) . . . . ? C1 Ru3 C5 O5 -101(7) . . . . ? P2 Ru3 C5 O5 155(7) . . . . ? Ru2 Ru3 C5 O5 16(7) . . . . ? Ru1 Ru3 C5 O5 -57(7) . . . . ? H2 Ru2 C6 O6 -0.2 . . . . ? H1 Ru2 C6 O6 21.8 . . . . ? C2 Ru2 C6 O6 107(5) . . . . ? C3 Ru2 C6 O6 -65(5) . . . . ? P3 Ru2 C6 O6 -159(5) . . . . ? Ru1 Ru2 C6 O6 -20(5) . . . . ? Ru3 Ru2 C6 O6 60(5) . . . . ? C19 P1 C7 C8 179.8(4) . . . . ? C13 P1 C7 C8 -66.8(5) . . . . ? Ru1 P1 C7 C8 58.0(4) . . . . ? C19 P1 C7 C12 54.4(5) . . . . ? C13 P1 C7 C12 167.9(5) . . . . ? Ru1 P1 C7 C12 -67.4(5) . . . . ? C12 C7 C8 C9 -54.4(7) . . . . ? P1 C7 C8 C9 177.8(5) . . . . ? C7 C8 C9 C10 55.2(8) . . . . ? C8 C9 C10 C11 -55.4(9) . . . . ? C9 C10 C11 C12 56.6(9) . . . . ? C10 C11 C12 C7 -58.3(8) . . . . ? C8 C7 C12 C11 56.7(8) . . . . ? P1 C7 C12 C11 -176.3(5) . . . . ? C7 P1 C13 C18 179.3(9) . . . . ? C19 P1 C13 C18 -73.0(9) . . . . ? Ru1 P1 C13 C18 57.5(9) . . . . ? C7 P1 C13 C14 -41.4(8) . . . . ? C19 P1 C13 C14 66.2(7) . . . . ? Ru1 P1 C13 C14 -163.3(6) . . . . ? C18 C13 C14 C15 -50.6(12) . . . . ? P1 C13 C14 C15 168.3(8) . . . . ? C13 C14 C15 C16 49.6(14) . . . . ? C14 C15 C16 C17 -46.8(17) . . . . ? C15 C16 C17 C18 44.1(17) . . . . ? C14 C13 C18 C17 49.4(14) . . . . ? P1 C13 C18 C17 -169.4(8) . . . . ? C16 C17 C18 C13 -45.7(16) . . . . ? C7 P1 C19 C24 -179.1(4) . . . . ? C13 P1 C19 C24 73.3(5) . . . . ? Ru1 P1 C19 C24 -58.6(5) . . . . ? C7 P1 C19 C20 48.5(5) . . . . ? C13 P1 C19 C20 -59.1(6) . . . . ? Ru1 P1 C19 C20 169.1(4) . . . . ? C24 C19 C20 C21 59.4(7) . . . . ? P1 C19 C20 C21 -165.8(5) . . . . ? C19 C20 C21 C22 -58.0(8) . . . . ? C20 C21 C22 C23 54.7(9) . . . . ? C21 C22 C23 C24 -53.4(8) . . . . ? C20 C19 C24 C23 -57.6(7) . . . . ? P1 C19 C24 C23 166.0(5) . . . . ? C22 C23 C24 C19 55.4(8) . . . . ? C31 P2 C25 C30 -78.3(10) . . . . ? C37 P2 C25 C30 173.5(9) . . . . ? Ru3 P2 C25 C30 49.9(10) . . . . ? C31 P2 C25 C26 65.3(7) . . . . ? C37 P2 C25 C26 -42.9(7) . . . . ? Ru3 P2 C25 C26 -166.5(5) . . . . ? C30 C25 C26 C27 -39.5(13) . . . . ? P2 C25 C26 C27 176.1(7) . . . . ? C25 C26 C27 C28 37.6(16) . . . . ? C26 C27 C28 C29 -38(2) . . . . ? C27 C28 C29 C30 36.2(19) . . . . ? C26 C25 C30 C29 41.6(16) . . . . ? P2 C25 C30 C29 -174.4(9) . . . . ? C28 C29 C30 C25 -38.5(17) . . . . ? C37 P2 C31 C36 -153.5(13) . . . . ? C25 P2 C31 C36 98.9(13) . . . . ? Ru3 P2 C31 C36 -26.3(14) . . . . ? C37 P2 C31 C32 39.7(7) . . . . ? C25 P2 C31 C32 -67.8(7) . . . . ? Ru3 P2 C31 C32 167.0(5) . . . . ? C37 P2 C31 C36A -112.3(9) . . . . ? C25 P2 C31 C36A 140.2(9) . . . . ? Ru3 P2 C31 C36A 15.0(10) . . . . ? C36 C31 C32 C33A -4.8(18) . . . . ? C36A C31 C32 C33A -44.2(15) . . . . ? P2 C31 C32 C33A 162.9(11) . . . . ? C36 C31 C32 C33 23.5(18) . . . . ? C36A C31 C32 C33 -15.9(16) . . . . ? P2 C31 C32 C33 -168.9(11) . . . . ? C33A C32 C33 C34 64(3) . . . . ? C31 C32 C33 C34 -19(2) . . . . ? C33 C32 C33A C34 -73(4) . . . . ? C31 C32 C33A C34 37.5(19) . . . . ? C32 C33A C34 C35 -36(2) . . . . ? C32 C33A C34 C33 72(4) . . . . ? C32 C33 C34 C33A -66(3) . . . . ? C32 C33 C34 C35 20(3) . . . . ? C33A C34 C35 C36 2.1(18) . . . . ? C33 C34 C35 C36 -27(2) . . . . ? C33A C34 C35 C36A 40.8(17) . . . . ? C33 C34 C35 C36A 12(2) . . . . ? C32 C31 C36 C35 -29(2) . . . . ? C36A C31 C36 C35 69(2) . . . . ? P2 C31 C36 C35 164.0(11) . . . . ? C34 C35 C36 C31 31(2) . . . . ? C36A C35 C36 C31 -67.3(18) . . . . ? C36 C31 C36A C35 -53.3(16) . . . . ? C32 C31 C36A C35 46.2(14) . . . . ? P2 C31 C36A C35 -160.7(7) . . . . ? C36 C35 C36A C31 54.9(17) . . . . ? C34 C35 C36A C31 -45.3(15) . . . . ? C31 P2 C37 C42 -165.7(5) . . . . ? C25 P2 C37 C42 -56.5(6) . . . . ? Ru3 P2 C37 C42 65.5(6) . . . . ? C31 P2 C37 C38 69.7(5) . . . . ? C25 P2 C37 C38 178.9(5) . . . . ? Ru3 P2 C37 C38 -59.1(5) . . . . ? C42 C37 C38 C39 54.2(8) . . . . ? P2 C37 C38 C39 -179.9(5) . . . . ? C37 C38 C39 C40 -55.5(9) . . . . ? C38 C39 C40 C41 56.9(10) . . . . ? C39 C40 C41 C42 -57.7(10) . . . . ? C38 C37 C42 C41 -54.0(8) . . . . ? P2 C37 C42 C41 -179.2(6) . . . . ? C40 C41 C42 C37 56.5(10) . . . . ? C55 P3 C43 C44 -176.3(4) . . . . ? C49 P3 C43 C44 -62.0(5) . . . . ? Ru2 P3 C43 C44 60.8(4) . . . . ? C55 P3 C43 C48 58.3(5) . . . . ? C49 P3 C43 C48 172.5(4) . . . . ? Ru2 P3 C43 C48 -64.6(4) . . . . ? C48 C43 C44 C45 -52.1(7) . . . . ? P3 C43 C44 C45 -177.6(4) . . . . ? C43 C44 C45 C46 55.2(8) . . . . ? C44 C45 C46 C47 -58.1(9) . . . . ? C45 C46 C47 C48 58.8(8) . . . . ? C46 C47 C48 C43 -55.9(7) . . . . ? C44 C43 C48 C47 53.2(7) . . . . ? P3 C43 C48 C47 179.8(5) . . . . ? C55 P3 C49 C50 -77.7(6) . . . . ? C43 P3 C49 C50 174.0(5) . . . . ? Ru2 P3 C49 C50 54.1(5) . . . . ? C55 P3 C49 C54 51.3(6) . . . . ? C43 P3 C49 C54 -57.1(5) . . . . ? Ru2 P3 C49 C54 -176.9(4) . . . . ? C54 C49 C50 C51 56.4(8) . . . . ? P3 C49 C50 C51 -171.8(5) . . . . ? C49 C50 C51 C52 -55.4(9) . . . . ? C50 C51 C52 C53 54.9(10) . . . . ? C51 C52 C53 C54 -56.6(9) . . . . ? C52 C53 C54 C49 58.5(9) . . . . ? C50 C49 C54 C53 -58.3(8) . . . . ? P3 C49 C54 C53 170.2(5) . . . . ? C49 P3 C55 C56 61.9(5) . . . . ? C43 P3 C55 C56 171.1(5) . . . . ? Ru2 P3 C55 C56 -69.5(5) . . . . ? C49 P3 C55 C60 -68.0(5) . . . . ? C43 P3 C55 C60 41.2(5) . . . . ? Ru2 P3 C55 C60 160.6(4) . . . . ? C60 C55 C56 C57 -58.8(8) . . . . ? P3 C55 C56 C57 167.2(5) . . . . ? C55 C56 C57 C58 56.4(8) . . . . ? C56 C57 C58 C59 -53.9(9) . . . . ? C57 C58 C59 C60 54.0(9) . . . . ? C58 C59 C60 C55 -56.6(8) . . . . ? C56 C55 C60 C59 59.3(7) . . . . ? P3 C55 C60 C59 -168.2(5) . . . . ? _diffrn_reflns_theta_full 25.97 _refine_diff_density_max 1.276 _refine_diff_density_min -0.781 _refine_diff_density_rms 0.093