# Supplementary Material (ESI) for New Journal of Chemistry # This journal is © The Royal Society of Chemistry and # The Centre National de la Recherche Scientifique, 2000 # CCDC Number: 440/176 # Compound 2 data_k98219 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C16 H16 B Fe P' _chemical_formula_weight 305.92 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' 'P' 'P' 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Fe' 'Fe' 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'B' 'B' 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 7.4376(3) _cell_length_b 8.9729(4) _cell_length_c 11.9365(5) _cell_angle_alpha 73.754(2) _cell_angle_beta 83.435(2) _cell_angle_gamma 66.728(2) _cell_volume 702.56(5) _cell_formula_units_Z 2 _cell_measurement_temperature 100(1) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max ? _exptl_crystal_size_mid ? _exptl_crystal_size_min ? _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.446 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 316 _exptl_absorpt_coefficient_mu 1.167 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details 'Denzo-SMN, Otwinowski & Minor, 1997' _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(1) _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 'Nonius Kappa-CCD' _diffrn_measurement_method '\f scans & \w scans with \k offsets' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 6152 _diffrn_reflns_av_R_equivalents 0.033 _diffrn_reflns_av_sigmaI/netI 0.0429 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_theta_min 3.10 _diffrn_reflns_theta_max 26.36 _reflns_number_total 2843 _reflns_number_gt 2539 _reflns_threshold_expression 2sigma(I) _computing_data_collection 'KappaCCD server software (Nonius, 1997)' _computing_cell_refinement 'Denzo-SMN (Otwinowski & Minor, 1997)' _computing_data_reduction 'Denzo-SMN (Otwinowski & Minor, 1997)' _computing_structure_solution 'Bruker SHELXTL V5.1' _computing_structure_refinement 'Bruker SHELXTL V5.1' _computing_molecular_graphics 'Bruker SHELXTL V5.1' _computing_publication_material 'Bruker SHELXTL V5.1' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0267P)^2^+0.3690P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 2843 _refine_ls_number_parameters 174 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0328 _refine_ls_R_factor_gt 0.0282 _refine_ls_wR_factor_ref 0.0764 _refine_ls_wR_factor_gt 0.0731 _refine_ls_goodness_of_fit_ref 1.100 _refine_ls_restrained_S_all 1.100 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Fe1 Fe 0.10412(3) -0.28179(3) 0.16383(2) 0.01519(10) Uani 1 1 d . . . P1 P 0.29239(6) -0.61650(6) 0.23016(4) 0.01486(12) Uani 1 1 d . . . B1 B 0.2637(3) -0.7786(3) 0.1652(2) 0.0212(4) Uani 1 1 d . . . H1A H 0.4096(18) -0.8592(14) 0.1379(11) 0.032 Uiso 1 1 calc R . . H1B H 0.166(2) -0.7126(8) 0.0881(11) 0.032 Uiso 1 1 calc R . . H1C H 0.199(2) -0.8580(15) 0.2320(9) 0.032 Uiso 1 1 calc R . . C1 C 0.0622(3) -0.4751(2) 0.27945(16) 0.0170(4) Uani 1 1 d . . . C2 C 0.0595(3) -0.3528(2) 0.33812(17) 0.0198(4) Uani 1 1 d . . . H2A H 0.1521 -0.3736 0.4005 0.024 Uiso 1 1 calc R . . C3 C -0.0968(3) -0.1970(2) 0.29113(17) 0.0215(4) Uani 1 1 d . . . H3A H -0.1290 -0.0893 0.3128 0.026 Uiso 1 1 calc R . . C4 C -0.1927(3) -0.2199(2) 0.20363(17) 0.0209(4) Uani 1 1 d . . . H4A H -0.3035 -0.1307 0.1535 0.025 Uiso 1 1 calc R . . C5 C -0.0976(3) -0.3891(2) 0.19623(17) 0.0187(4) Uani 1 1 d . . . H5A H -0.1335 -0.4399 0.1419 0.022 Uiso 1 1 calc R . . C6 C 0.3573(3) -0.4518(2) 0.12717(16) 0.0162(4) Uani 1 1 d . . . C7 C 0.3929(3) -0.3255(2) 0.16499(17) 0.0193(4) Uani 1 1 d . . . H7A H 0.4703 -0.3464 0.2349 0.023 Uiso 1 1 calc R . . C8 C 0.2989(3) -0.1665(2) 0.08504(18) 0.0215(4) Uani 1 1 d . . . H8A H 0.2936 -0.0562 0.0917 0.026 Uiso 1 1 calc R . . C9 C 0.2043(3) -0.1904(2) -0.00247(17) 0.0208(4) Uani 1 1 d . . . H9A H 0.1218 -0.0999 -0.0674 0.025 Uiso 1 1 calc R . . C10 C 0.2401(3) -0.3645(2) 0.02244(16) 0.0181(4) Uani 1 1 d . . . H10A H 0.1911 -0.4175 -0.0241 0.022 Uiso 1 1 calc R . . C11 C 0.4640(3) -0.7017(2) 0.34928(16) 0.0170(4) Uani 1 1 d . . . C12 C 0.4044(3) -0.7580(3) 0.46312(17) 0.0224(4) Uani 1 1 d . . . H12A H 0.2718 -0.7453 0.4789 0.027 Uiso 1 1 calc R . . C13 C 0.5399(3) -0.8326(3) 0.55330(17) 0.0249(4) Uani 1 1 d . . . H13A H 0.4998 -0.8718 0.6306 0.030 Uiso 1 1 calc R . . C14 C 0.7343(3) -0.8500(2) 0.53072(18) 0.0232(4) Uani 1 1 d . . . H14A H 0.8265 -0.9013 0.5925 0.028 Uiso 1 1 calc R . . C15 C 0.7930(3) -0.7924(2) 0.41772(18) 0.0243(4) Uani 1 1 d . . . H15A H 0.9250 -0.8025 0.4026 0.029 Uiso 1 1 calc R . . C16 C 0.6591(3) -0.7198(2) 0.32659(17) 0.0208(4) Uani 1 1 d . . . H16A H 0.7002 -0.6826 0.2492 0.025 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Fe1 0.01380(15) 0.01386(16) 0.01785(16) -0.00490(11) 0.00045(10) -0.00480(11) P1 0.0149(2) 0.0131(2) 0.0157(2) -0.00351(18) -0.00130(18) -0.00423(19) B1 0.0234(11) 0.0169(11) 0.0245(11) -0.0073(9) -0.0022(9) -0.0069(9) C1 0.0161(9) 0.0175(9) 0.0177(9) -0.0035(7) 0.0014(7) -0.0078(7) C2 0.0194(9) 0.0219(10) 0.0197(9) -0.0084(8) 0.0025(7) -0.0081(8) C3 0.0207(9) 0.0199(10) 0.0237(10) -0.0087(8) 0.0064(8) -0.0072(8) C4 0.0149(9) 0.0186(10) 0.0254(10) -0.0034(8) 0.0013(7) -0.0043(8) C5 0.0148(8) 0.0202(10) 0.0227(10) -0.0060(8) 0.0011(7) -0.0082(8) C6 0.0133(8) 0.0158(9) 0.0184(9) -0.0058(7) 0.0019(7) -0.0042(7) C7 0.0153(8) 0.0189(10) 0.0250(10) -0.0063(8) 0.0024(7) -0.0080(8) C8 0.0186(9) 0.0169(9) 0.0294(11) -0.0065(8) 0.0054(8) -0.0084(8) C9 0.0196(9) 0.0162(9) 0.0217(10) -0.0014(8) 0.0029(7) -0.0049(8) C10 0.0172(9) 0.0196(10) 0.0157(9) -0.0050(7) 0.0027(7) -0.0056(8) C11 0.0180(9) 0.0126(9) 0.0198(9) -0.0042(7) -0.0023(7) -0.0047(7) C12 0.0188(9) 0.0253(11) 0.0214(10) -0.0021(8) -0.0013(8) -0.0088(8) C13 0.0267(10) 0.0262(11) 0.0184(10) -0.0034(8) -0.0021(8) -0.0078(9) C14 0.0226(10) 0.0199(10) 0.0250(10) -0.0039(8) -0.0100(8) -0.0047(8) C15 0.0176(9) 0.0219(10) 0.0328(11) -0.0061(9) -0.0035(8) -0.0067(8) C16 0.0203(9) 0.0195(10) 0.0203(10) -0.0046(8) 0.0007(7) -0.0056(8) _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 Fe1 C6 1.9951(18) . ? Fe1 C1 2.0004(18) . ? Fe1 C7 2.0258(18) . ? Fe1 C2 2.0277(19) . ? Fe1 C5 2.0320(18) . ? Fe1 C10 2.0346(18) . ? Fe1 C4 2.0851(18) . ? Fe1 C3 2.0856(19) . ? Fe1 C8 2.0932(18) . ? Fe1 C9 2.0983(19) . ? Fe1 P1 2.6847(5) . ? P1 C11 1.8085(19) . ? P1 C6 1.8276(18) . ? P1 C1 1.8324(19) . ? P1 B1 1.917(2) . ? C1 C2 1.451(3) . ? C1 C5 1.453(3) . ? C2 C3 1.430(3) . ? C3 C4 1.431(3) . ? C4 C5 1.424(3) . ? C6 C10 1.448(3) . ? C6 C7 1.452(3) . ? C7 C8 1.427(3) . ? C8 C9 1.430(3) . ? C9 C10 1.425(3) . ? C11 C16 1.398(3) . ? C11 C12 1.397(3) . ? C12 C13 1.390(3) . ? C13 C14 1.394(3) . ? C14 C15 1.390(3) . ? C15 C16 1.392(3) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C6 Fe1 C1 85.85(7) . . ? C6 Fe1 C7 42.32(7) . . ? C1 Fe1 C7 107.42(7) . . ? C6 Fe1 C2 107.00(8) . . ? C1 Fe1 C2 42.23(8) . . ? C7 Fe1 C2 99.01(8) . . ? C6 Fe1 C5 107.61(7) . . ? C1 Fe1 C5 42.23(7) . . ? C7 Fe1 C5 145.12(8) . . ? C2 Fe1 C5 69.86(8) . . ? C6 Fe1 C10 42.11(7) . . ? C1 Fe1 C10 107.24(7) . . ? C7 Fe1 C10 69.80(8) . . ? C2 Fe1 C10 144.48(8) . . ? C5 Fe1 C10 99.64(8) . . ? C6 Fe1 C4 147.99(8) . . ? C1 Fe1 C4 69.74(7) . . ? C7 Fe1 C4 164.79(8) . . ? C2 Fe1 C4 68.57(8) . . ? C5 Fe1 C4 40.43(7) . . ? C10 Fe1 C4 125.41(8) . . ? C6 Fe1 C3 147.58(8) . . ? C1 Fe1 C3 69.81(8) . . ? C7 Fe1 C3 124.65(8) . . ? C2 Fe1 C3 40.67(8) . . ? C5 Fe1 C3 68.39(8) . . ? C10 Fe1 C3 165.55(8) . . ? C4 Fe1 C3 40.14(8) . . ? C6 Fe1 C8 69.56(7) . . ? C1 Fe1 C8 147.90(8) . . ? C7 Fe1 C8 40.51(8) . . ? C2 Fe1 C8 125.19(8) . . ? C5 Fe1 C8 164.94(8) . . ? C10 Fe1 C8 68.04(8) . . ? C4 Fe1 C8 140.09(8) . . ? C3 Fe1 C8 122.26(8) . . ? C6 Fe1 C9 69.53(7) . . ? C1 Fe1 C9 147.47(8) . . ? C7 Fe1 C9 68.37(8) . . ? C2 Fe1 C9 165.06(8) . . ? C5 Fe1 C9 125.06(8) . . ? C10 Fe1 C9 40.30(7) . . ? C4 Fe1 C9 122.38(8) . . ? C3 Fe1 C9 140.39(8) . . ? C8 Fe1 C9 39.88(8) . . ? C6 Fe1 P1 42.90(5) . . ? C1 Fe1 P1 43.03(5) . . ? C7 Fe1 P1 73.67(5) . . ? C2 Fe1 P1 73.45(6) . . ? C5 Fe1 P1 71.48(5) . . ? C10 Fe1 P1 71.05(5) . . ? C4 Fe1 P1 109.37(5) . . ? C3 Fe1 P1 110.71(6) . . ? C8 Fe1 P1 110.51(5) . . ? C9 Fe1 P1 108.88(5) . . ? C11 P1 C6 106.02(8) . . ? C11 P1 C1 107.12(8) . . ? C6 P1 C1 96.06(8) . . ? C11 P1 B1 115.49(9) . . ? C6 P1 B1 115.98(9) . . ? C1 P1 B1 114.11(9) . . ? C11 P1 Fe1 117.62(6) . . ? C6 P1 Fe1 47.99(6) . . ? C1 P1 Fe1 48.15(6) . . ? B1 P1 Fe1 126.89(7) . . ? C2 C1 C5 106.34(16) . . ? C2 C1 P1 121.17(13) . . ? C5 C1 P1 116.81(13) . . ? C2 C1 Fe1 69.89(10) . . ? C5 C1 Fe1 70.05(10) . . ? P1 C1 Fe1 88.81(7) . . ? C3 C2 C1 108.52(16) . . ? C3 C2 Fe1 71.84(11) . . ? C1 C2 Fe1 67.88(10) . . ? C2 C3 C4 108.13(17) . . ? C2 C3 Fe1 67.49(10) . . ? C4 C3 Fe1 69.91(11) . . ? C5 C4 C3 108.35(17) . . ? C5 C4 Fe1 67.78(10) . . ? C3 C4 Fe1 69.95(10) . . ? C4 C5 C1 108.66(16) . . ? C4 C5 Fe1 71.79(10) . . ? C1 C5 Fe1 67.72(10) . . ? C10 C6 C7 106.46(16) . . ? C10 C6 P1 116.50(13) . . ? C7 C6 P1 121.90(14) . . ? C10 C6 Fe1 70.40(10) . . ? C7 C6 Fe1 69.97(10) . . ? P1 C6 Fe1 89.11(7) . . ? C8 C7 C6 108.28(17) . . ? C8 C7 Fe1 72.29(11) . . ? C6 C7 Fe1 67.71(10) . . ? C7 C8 C9 108.45(17) . . ? C7 C8 Fe1 67.20(10) . . ? C9 C8 Fe1 70.25(10) . . ? C10 C9 C8 108.05(17) . . ? C10 C9 Fe1 67.45(10) . . ? C8 C9 Fe1 69.87(11) . . ? C9 C10 C6 108.75(16) . . ? C9 C10 Fe1 72.25(11) . . ? C6 C10 Fe1 67.48(10) . . ? C16 C11 C12 119.91(17) . . ? C16 C11 P1 119.91(14) . . ? C12 C11 P1 120.09(14) . . ? C13 C12 C11 119.82(17) . . ? C12 C13 C14 120.26(18) . . ? C15 C14 C13 119.93(18) . . ? C14 C15 C16 120.21(18) . . ? C15 C16 C11 119.86(18) . . ? _diffrn_measured_fraction_theta_max 0.989 _diffrn_reflns_theta_full 26.36 _diffrn_measured_fraction_theta_full 0.989 _refine_diff_density_max 0.314 _refine_diff_density_min -0.551 _refine_diff_density_rms 0.095 data_k98177a _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C36 H6 H84 P4 Ru2' _chemical_formula_weight 849.10 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' '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' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting ? _symmetry_space_group_name_H-M ? loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z-1/2' '-x-1/2, y-1/2, z' _cell_length_a 21.7419(3) _cell_length_b 16.3501(4) _cell_length_c 24.7136(5) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 8785.2(3) _cell_formula_units_Z 8 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max ? _exptl_crystal_size_mid ? _exptl_crystal_size_min ? _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.284 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3632 _exptl_absorpt_coefficient_mu 0.855 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 10826 _diffrn_reflns_av_R_equivalents 0.0000 _diffrn_reflns_av_sigmaI/netI 0.0640 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 28 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -32 _diffrn_reflns_limit_l_max 0 _diffrn_reflns_theta_min 4.10 _diffrn_reflns_theta_max 28.27 _reflns_number_total 10826 _reflns_number_gt 7392 _reflns_threshold_expression 2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0464P)^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 10826 _refine_ls_number_parameters 427 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0736 _refine_ls_R_factor_gt 0.0391 _refine_ls_wR_factor_ref 0.0936 _refine_ls_wR_factor_gt 0.0850 _refine_ls_goodness_of_fit_ref 1.024 _refine_ls_restrained_S_all 1.024 _refine_ls_shift/su_max 0.008 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ru1 Ru 0.105079(11) 0.302214(15) 0.431224(9) 0.02360(7) Uani 1 1 d . . . Ru2 Ru 0.142528(10) 0.336071(14) 0.334340(9) 0.02220(7) Uani 1 1 d . . . P1 P 0.15462(4) 0.36420(5) 0.50409(3) 0.02547(18) Uani 1 1 d . . . P2 P 0.02961(3) 0.21347(4) 0.45711(3) 0.02136(16) Uani 1 1 d . . . P3 P 0.08436(4) 0.38471(4) 0.26424(3) 0.02185(17) Uani 1 1 d . . . P4 P 0.22776(3) 0.27766(4) 0.29698(3) 0.02185(16) Uani 1 1 d . . . C1 C 0.19817(18) 0.4568(2) 0.48111(13) 0.0458(10) Uani 1 1 d . . . H1A H 0.2238 0.4371 0.4501 0.055 Uiso 1 1 calc R . . C2 C 0.1571(2) 0.5227(2) 0.45693(15) 0.0599(12) Uani 1 1 d . . . H2A H 0.1823 0.5610 0.4359 0.090 Uiso 1 1 calc R . . H2B H 0.1362 0.5523 0.4861 0.090 Uiso 1 1 calc R . . H2C H 0.1264 0.4973 0.4332 0.090 Uiso 1 1 calc R . . C3 C 0.2446(2) 0.4946(3) 0.52102(17) 0.0720(14) Uani 1 1 d . . . H3A H 0.2671 0.5389 0.5030 0.108 Uiso 1 1 calc R . . H3B H 0.2737 0.4526 0.5330 0.108 Uiso 1 1 calc R . . H3C H 0.2226 0.5165 0.5524 0.108 Uiso 1 1 calc R . . C4 C 0.21732(15) 0.3007(2) 0.53557(12) 0.0366(8) Uani 1 1 d . . . H4A H 0.2398 0.3364 0.5618 0.044 Uiso 1 1 calc R . . C5 C 0.19132(17) 0.2274(2) 0.56756(13) 0.0427(9) Uani 1 1 d . . . H5A H 0.2253 0.1967 0.5839 0.064 Uiso 1 1 calc R . . H5B H 0.1683 0.1917 0.5430 0.064 Uiso 1 1 calc R . . H5C H 0.1639 0.2474 0.5961 0.064 Uiso 1 1 calc R . . C6 C 0.26365(16) 0.2717(3) 0.49362(14) 0.0504(10) Uani 1 1 d . . . H6D H 0.2956 0.2391 0.5114 0.076 Uiso 1 1 calc R . . H6E H 0.2826 0.3192 0.4760 0.076 Uiso 1 1 calc R . . H6F H 0.2427 0.2382 0.4664 0.076 Uiso 1 1 calc R . . C7 C 0.10902(15) 0.39558(19) 0.56473(11) 0.0310(7) Uani 1 1 d . . . H7A H 0.0837 0.3466 0.5743 0.037 Uiso 1 1 calc R . . C8 C 0.14404(17) 0.4175(2) 0.61675(12) 0.0480(10) Uani 1 1 d . . . H8A H 0.1148 0.4240 0.6466 0.072 Uiso 1 1 calc R . . H8B H 0.1665 0.4688 0.6114 0.072 Uiso 1 1 calc R . . H8C H 0.1732 0.3737 0.6255 0.072 Uiso 1 1 calc R . . C9 C 0.06216(17) 0.46323(19) 0.55181(14) 0.0428(9) Uani 1 1 d . . . H9B H 0.0297 0.4632 0.5793 0.064 Uiso 1 1 calc R . . H9C H 0.0440 0.4532 0.5161 0.064 Uiso 1 1 calc R . . H9D H 0.0829 0.5164 0.5518 0.064 Uiso 1 1 calc R . . C10 C -0.04176(13) 0.22313(17) 0.41484(11) 0.0243(6) Uani 1 1 d . . . H10A H -0.0281 0.2096 0.3773 0.029 Uiso 1 1 calc R . . C11 C -0.06725(15) 0.31080(18) 0.41081(13) 0.0318(7) Uani 1 1 d . . . H11A H -0.0974 0.3137 0.3814 0.048 Uiso 1 1 calc R . . H11B H -0.0335 0.3489 0.4034 0.048 Uiso 1 1 calc R . . H11C H -0.0871 0.3256 0.4450 0.048 Uiso 1 1 calc R . . C12 C -0.09409(14) 0.16260(19) 0.42645(13) 0.0310(7) Uani 1 1 d . . . H12A H -0.1246 0.1654 0.3973 0.047 Uiso 1 1 calc R . . H12A H -0.1137 0.1767 0.4609 0.047 Uiso 1 1 calc R . . H12A H -0.0774 0.1070 0.4286 0.047 Uiso 1 1 calc R . . C13 C 0.00534(14) 0.21378(16) 0.53008(11) 0.0246(6) Uani 1 1 d . . . H13A H 0.0440 0.2198 0.5516 0.030 Uiso 1 1 calc R . . C14 C -0.03444(15) 0.28927(18) 0.54391(12) 0.0304(7) Uani 1 1 d . . . H14A H -0.0333 0.2989 0.5830 0.046 Uiso 1 1 calc R . . H14B H -0.0770 0.2794 0.5325 0.046 Uiso 1 1 calc R . . H14C H -0.0182 0.3373 0.5250 0.046 Uiso 1 1 calc R . . C15 C -0.02718(16) 0.13710(18) 0.55265(12) 0.0338(7) Uani 1 1 d . . . H15A H -0.0349 0.1444 0.5914 0.051 Uiso 1 1 calc R . . H15B H -0.0009 0.0891 0.5471 0.051 Uiso 1 1 calc R . . H15C H -0.0663 0.1291 0.5337 0.051 Uiso 1 1 calc R . . C16 C 0.04689(14) 0.10223(17) 0.44607(11) 0.0259(7) Uani 1 1 d . . . H16A H 0.0101 0.0706 0.4583 0.031 Uiso 1 1 calc R . . C17 C 0.10197(16) 0.07251(19) 0.47980(14) 0.0397(8) Uani 1 1 d . . . H17A H 0.1074 0.0135 0.4746 0.059 Uiso 1 1 calc R . . H17B H 0.0944 0.0838 0.5182 0.059 Uiso 1 1 calc R . . H17C H 0.1392 0.1012 0.4681 0.059 Uiso 1 1 calc R . . C18 C 0.05761(15) 0.08135(18) 0.38654(12) 0.0329(7) Uani 1 1 d . . . H18A H 0.0672 0.0230 0.3831 0.049 Uiso 1 1 calc R . . H18B H 0.0921 0.1138 0.3726 0.049 Uiso 1 1 calc R . . H18C H 0.0204 0.0939 0.3657 0.049 Uiso 1 1 calc R . . C19 C 0.02587(14) 0.45837(18) 0.29232(11) 0.0290(7) Uani 1 1 d . . . H19A H 0.0054 0.4280 0.3225 0.035 Uiso 1 1 calc R . . C20 C -0.02680(17) 0.4859(2) 0.25536(14) 0.0532(11) Uani 1 1 d . . . H20A H -0.0575 0.5156 0.2767 0.080 Uiso 1 1 calc R . . H20B H -0.0460 0.4378 0.2387 0.080 Uiso 1 1 calc R . . H20C H -0.0106 0.5218 0.2270 0.080 Uiso 1 1 calc R . . C21 C 0.05499(17) 0.53343(19) 0.31936(13) 0.0410(9) Uani 1 1 d . . . H21A H 0.0243 0.5608 0.3421 0.061 Uiso 1 1 calc R . . H21B H 0.0695 0.5714 0.2915 0.061 Uiso 1 1 calc R . . H21C H 0.0898 0.5161 0.3418 0.061 Uiso 1 1 calc R . . C22 C 0.12181(14) 0.43645(18) 0.20455(11) 0.0283(7) Uani 1 1 d . . . H22A H 0.1556 0.3986 0.1933 0.034 Uiso 1 1 calc R . . C23 C 0.08320(17) 0.4493(2) 0.15347(13) 0.0484(10) Uani 1 1 d . . . H23A H 0.1096 0.4695 0.1242 0.073 Uiso 1 1 calc R . . H23B H 0.0508 0.4895 0.1608 0.073 Uiso 1 1 calc R . . H23C H 0.0645 0.3973 0.1426 0.073 Uiso 1 1 calc R . . C24 C 0.15437(17) 0.51683(18) 0.21959(14) 0.0417(9) Uani 1 1 d . . . H24A H 0.1856 0.5295 0.1923 0.063 Uiso 1 1 calc R . . H24B H 0.1741 0.5109 0.2550 0.063 Uiso 1 1 calc R . . H24C H 0.1241 0.5612 0.2211 0.063 Uiso 1 1 calc R . . C25 C 0.03210(14) 0.31054(18) 0.22884(11) 0.0270(7) Uani 1 1 d . . . H25A H 0.0035 0.3425 0.2053 0.032 Uiso 1 1 calc R . . C26 C -0.00650(15) 0.2629(2) 0.27003(12) 0.0396(8) Uani 1 1 d . . . H26A H -0.0323 0.2231 0.2510 0.059 Uiso 1 1 calc R . . H26B H -0.0327 0.3010 0.2902 0.059 Uiso 1 1 calc R . . H26C H 0.0208 0.2342 0.2952 0.059 Uiso 1 1 calc R . . C27 C 0.06742(16) 0.2506(2) 0.19313(13) 0.0415(9) Uani 1 1 d . . . H27A H 0.0383 0.2159 0.1735 0.062 Uiso 1 1 calc R . . H27B H 0.0940 0.2164 0.2158 0.062 Uiso 1 1 calc R . . H27C H 0.0926 0.2811 0.1672 0.062 Uiso 1 1 calc R . . C28 C 0.23152(15) 0.16322(17) 0.30174(12) 0.0294(7) Uani 1 1 d . . . H28A H 0.2706 0.1453 0.2841 0.035 Uiso 1 1 calc R . . C29 C 0.23288(17) 0.13262(19) 0.36016(13) 0.0375(8) Uani 1 1 d . . . H29A H 0.2292 0.0729 0.3605 0.056 Uiso 1 1 calc R . . H29B H 0.1985 0.1567 0.3803 0.056 Uiso 1 1 calc R . . H29C H 0.2718 0.1486 0.3771 0.056 Uiso 1 1 calc R . . C30 C 0.17823(16) 0.12304(18) 0.27101(13) 0.0388(8) Uani 1 1 d . . . H30A H 0.1821 0.0634 0.2733 0.058 Uiso 1 1 calc R . . H30B H 0.1795 0.1399 0.2330 0.058 Uiso 1 1 calc R . . H30C H 0.1391 0.1401 0.2871 0.058 Uiso 1 1 calc R . . C31 C 0.24984(14) 0.29370(18) 0.22371(11) 0.0284(7) Uani 1 1 d . . . H31A H 0.2102 0.2933 0.2031 0.034 Uiso 1 1 calc R . . C32 C 0.27732(15) 0.37933(19) 0.21483(13) 0.0352(8) Uani 1 1 d . . . H32A H 0.2748 0.3936 0.1764 0.053 Uiso 1 1 calc R . . H32B H 0.3205 0.3795 0.2263 0.053 Uiso 1 1 calc R . . H32C H 0.2542 0.4194 0.2362 0.053 Uiso 1 1 calc R . . C33 C 0.29098(15) 0.2296(2) 0.19581(12) 0.0393(8) Uani 1 1 d . . . H33A H 0.2960 0.2439 0.1576 0.059 Uiso 1 1 calc R . . H33B H 0.2718 0.1756 0.1987 0.059 Uiso 1 1 calc R . . H33C H 0.3314 0.2286 0.2134 0.059 Uiso 1 1 calc R . . C34 C 0.29774(13) 0.30376(18) 0.33841(11) 0.0248(6) Uani 1 1 d . . . H34A H 0.2891 0.2800 0.3749 0.030 Uiso 1 1 calc R . . C35 C 0.30788(14) 0.39525(18) 0.34907(12) 0.0323(7) Uani 1 1 d . . . H35A H 0.3370 0.4021 0.3790 0.049 Uiso 1 1 calc R . . H35B H 0.2686 0.4209 0.3586 0.049 Uiso 1 1 calc R . . H35C H 0.3245 0.4212 0.3165 0.049 Uiso 1 1 calc R . . C36 C 0.35872(14) 0.2637(2) 0.32087(13) 0.0360(8) Uani 1 1 d . . . H36A H 0.3897 0.2719 0.3491 0.054 Uiso 1 1 calc R . . H36B H 0.3729 0.2888 0.2871 0.054 Uiso 1 1 calc R . . H36C H 0.3523 0.2050 0.3152 0.054 Uiso 1 1 calc R . . H1RU H 0.091(2) 0.389(3) 0.3891(18) 0.106(16) Uiso 1 1 d . . . H2RU H 0.0956(19) 0.248(3) 0.3696(17) 0.090(14) Uiso 1 1 d . . . H3RU H 0.181(2) 0.312(2) 0.3993(16) 0.086(13) Uiso 1 1 d . . . H4RU H 0.1811(15) 0.4215(18) 0.3204(11) 0.042(9) Uiso 1 1 d . . . H5RU H 0.1375(14) 0.2161(17) 0.4624(12) 0.035(9) Uiso 1 1 d . . . H6RU H 0.0533(15) 0.3526(17) 0.4558(12) 0.041(9) Uiso 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ru1 0.02045(12) 0.03236(14) 0.01798(12) -0.00399(10) 0.00191(10) -0.00589(10) Ru2 0.01592(11) 0.03073(14) 0.01994(12) 0.00679(10) 0.00030(9) 0.00227(10) P1 0.0257(4) 0.0301(4) 0.0206(4) -0.0049(3) 0.0034(3) -0.0082(3) P2 0.0197(4) 0.0249(4) 0.0194(3) 0.0015(3) 0.0007(3) 0.0015(3) P3 0.0222(4) 0.0244(4) 0.0189(4) 0.0027(3) 0.0005(3) 0.0048(3) P4 0.0200(4) 0.0258(4) 0.0198(4) -0.0005(3) 0.0001(3) 0.0007(3) C1 0.052(2) 0.047(2) 0.0383(19) -0.0174(17) 0.0225(18) -0.0283(18) C2 0.096(4) 0.036(2) 0.048(2) 0.0096(18) 0.008(2) -0.030(2) C3 0.051(3) 0.079(3) 0.086(3) -0.022(3) 0.007(2) -0.043(2) C4 0.0249(17) 0.055(2) 0.0298(16) -0.0136(16) -0.0076(14) -0.0034(15) C5 0.041(2) 0.050(2) 0.0363(18) -0.0021(16) -0.0161(16) 0.0040(17) C6 0.034(2) 0.073(3) 0.044(2) -0.0197(19) -0.0112(17) 0.0088(19) C7 0.0332(18) 0.0358(18) 0.0239(15) -0.0017(13) 0.0052(14) -0.0117(14) C8 0.048(2) 0.068(2) 0.0280(17) -0.0220(18) 0.0121(16) -0.0198(19) C9 0.058(3) 0.0300(18) 0.0401(19) -0.0049(16) 0.0180(18) -0.0011(17) C10 0.0185(15) 0.0278(15) 0.0266(15) 0.0014(13) 0.0004(12) 0.0010(12) C11 0.0242(17) 0.0340(17) 0.0371(17) 0.0038(14) -0.0057(14) 0.0037(14) C12 0.0208(16) 0.0336(17) 0.0388(18) -0.0007(14) -0.0012(14) -0.0026(13) C13 0.0269(16) 0.0268(16) 0.0201(14) 0.0025(12) 0.0013(12) -0.0057(13) C14 0.0299(18) 0.0349(17) 0.0263(15) -0.0014(14) 0.0069(14) -0.0018(14) C15 0.039(2) 0.0339(17) 0.0282(16) 0.0050(14) 0.0043(14) -0.0052(15) C16 0.0236(16) 0.0246(16) 0.0294(16) -0.0013(13) -0.0028(13) 0.0021(12) C17 0.038(2) 0.0345(19) 0.046(2) -0.0013(16) -0.0124(16) 0.0096(16) C18 0.0314(18) 0.0329(17) 0.0346(17) -0.0097(15) -0.0025(14) -0.0003(14) C19 0.0289(17) 0.0353(17) 0.0228(15) 0.0013(13) 0.0015(13) 0.0108(14) C20 0.047(2) 0.070(3) 0.043(2) -0.0120(19) -0.0088(18) 0.036(2) C21 0.049(2) 0.0325(19) 0.0414(19) -0.0042(15) 0.0076(17) 0.0110(16) C22 0.0284(17) 0.0309(17) 0.0256(15) 0.0056(13) 0.0039(13) 0.0057(13) C23 0.041(2) 0.073(3) 0.0309(18) 0.0270(18) 0.0015(16) 0.0032(19) C24 0.051(2) 0.0286(18) 0.046(2) 0.0080(16) 0.0154(17) 0.0008(16) C25 0.0241(16) 0.0329(17) 0.0242(15) 0.0030(13) -0.0053(12) 0.0015(13) C26 0.036(2) 0.046(2) 0.0362(18) 0.0094(16) -0.0116(16) -0.0106(16) C27 0.043(2) 0.040(2) 0.0410(19) -0.0113(17) -0.0124(17) 0.0065(17) C28 0.0322(18) 0.0279(16) 0.0282(16) -0.0019(14) -0.0066(14) 0.0043(14) C29 0.046(2) 0.0268(17) 0.0403(19) 0.0046(15) -0.0112(16) 0.0006(15) C30 0.050(2) 0.0290(18) 0.0376(19) -0.0023(15) -0.0143(17) -0.0037(16) C31 0.0218(16) 0.0396(18) 0.0238(15) 0.0012(14) 0.0014(13) 0.0073(13) C32 0.0272(18) 0.046(2) 0.0326(17) 0.0064(15) 0.0050(14) -0.0006(15) C33 0.0331(19) 0.056(2) 0.0290(17) -0.0061(16) 0.0044(15) 0.0170(17) C34 0.0188(14) 0.0315(16) 0.0243(14) -0.0001(13) -0.0016(12) 0.0019(12) C35 0.0236(17) 0.0357(18) 0.0377(18) 0.0011(14) -0.0050(14) -0.0057(14) C36 0.0221(17) 0.048(2) 0.0380(18) -0.0027(16) -0.0025(14) 0.0055(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 H6RU 1.52(3) . ? Ru1 H5RU 1.75(3) . ? Ru1 H2RU 1.78(4) . ? Ru1 H1RU 1.79(4) . ? Ru1 H3RU 1.84(4) . ? Ru1 P2 2.2820(8) . ? Ru1 P1 2.3303(8) . ? Ru1 Ru2 2.5889(3) . ? Ru2 H4RU 1.66(3) . ? Ru2 H3RU 1.86(4) . ? Ru2 H1RU 1.96(5) . ? Ru2 H2RU 1.97(4) . ? Ru2 P4 2.2801(8) . ? Ru2 P3 2.2877(7) . ? P1 C7 1.869(3) . ? P1 C1 1.873(3) . ? P1 C4 1.882(3) . ? P2 C16 1.877(3) . ? P2 C10 1.877(3) . ? P2 C13 1.879(3) . ? P3 C25 1.878(3) . ? P3 C19 1.884(3) . ? P3 C22 1.885(3) . ? P4 C28 1.877(3) . ? P4 C34 1.883(3) . ? P4 C31 1.892(3) . ? C1 C2 1.522(5) . ? C1 C3 1.542(5) . ? C4 C6 1.521(5) . ? C4 C5 1.543(5) . ? C7 C8 1.537(4) . ? C7 C9 1.537(5) . ? C10 C12 1.535(4) . ? C10 C11 1.540(4) . ? C13 C15 1.544(4) . ? C13 C14 1.545(4) . ? C16 C18 1.528(4) . ? C16 C17 1.538(4) . ? C19 C20 1.532(4) . ? C19 C21 1.534(4) . ? C22 C23 1.531(4) . ? C22 C24 1.538(4) . ? C25 C27 1.526(4) . ? C25 C26 1.532(4) . ? C28 C29 1.528(4) . ? C28 C30 1.533(4) . ? C31 C32 1.538(4) . ? C31 C33 1.540(4) . ? C34 C35 1.535(4) . ? C34 C36 1.541(4) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag H6RU Ru1 H5RU 123.8(15) . . ? H6RU Ru1 H2RU 121.9(18) . . ? H5RU Ru1 H2RU 91.2(16) . . ? H6RU Ru1 H1RU 71.1(18) . . ? H5RU Ru1 H1RU 164.3(18) . . ? H2RU Ru1 H1RU 83(2) . . ? H6RU Ru1 H3RU 142.1(16) . . ? H5RU Ru1 H3RU 84.1(15) . . ? H2RU Ru1 H3RU 77.4(17) . . ? H1RU Ru1 H3RU 80.4(19) . . ? H6RU Ru1 P2 72.6(11) . . ? H5RU Ru1 P2 69.8(10) . . ? H2RU Ru1 P2 80.7(13) . . ? H1RU Ru1 P2 123.3(15) . . ? H3RU Ru1 P2 145.3(12) . . ? H6RU Ru1 P1 78.4(11) . . ? H5RU Ru1 P1 79.8(9) . . ? H2RU Ru1 P1 159.1(13) . . ? H1RU Ru1 P1 100.4(14) . . ? H3RU Ru1 P1 82.9(12) . . ? P2 Ru1 P1 113.10(3) . . ? H6RU Ru1 Ru2 119.1(11) . . ? H5RU Ru1 Ru2 116.9(10) . . ? H2RU Ru1 Ru2 49.5(13) . . ? H1RU Ru1 Ru2 49.1(15) . . ? H3RU Ru1 Ru2 45.8(12) . . ? P2 Ru1 Ru2 128.42(2) . . ? P1 Ru1 Ru2 118.45(2) . . ? H4RU Ru2 H3RU 97.4(16) . . ? H4RU Ru2 H1RU 93.3(16) . . ? H3RU Ru2 H1RU 75.7(18) . . ? H4RU Ru2 H2RU 165.2(15) . . ? H3RU Ru2 H2RU 72.4(17) . . ? H1RU Ru2 H2RU 74.1(18) . . ? H4RU Ru2 P4 81.8(11) . . ? H3RU Ru2 P4 83.9(13) . . ? H1RU Ru2 P4 158.3(13) . . ? H2RU Ru2 P4 107.0(12) . . ? H4RU Ru2 P3 80.2(10) . . ? H3RU Ru2 P3 168.5(12) . . ? H1RU Ru2 P3 93.1(13) . . ? H2RU Ru2 P3 107.7(12) . . ? P4 Ru2 P3 106.75(3) . . ? H4RU Ru2 Ru1 122.0(9) . . ? H3RU Ru2 Ru1 45.3(13) . . ? H1RU Ru2 Ru1 43.6(13) . . ? H2RU Ru2 Ru1 43.3(12) . . ? P4 Ru2 Ru1 122.72(2) . . ? P3 Ru2 Ru1 126.93(2) . . ? C7 P1 C1 106.83(14) . . ? C7 P1 C4 101.78(14) . . ? C1 P1 C4 101.81(17) . . ? C7 P1 Ru1 119.60(10) . . ? C1 P1 Ru1 110.53(11) . . ? C4 P1 Ru1 114.48(10) . . ? C16 P2 C10 99.57(13) . . ? C16 P2 C13 101.44(13) . . ? C10 P2 C13 107.57(13) . . ? C16 P2 Ru1 115.55(10) . . ? C10 P2 Ru1 112.64(9) . . ? C13 P2 Ru1 117.98(9) . . ? C25 P3 C19 100.14(14) . . ? C25 P3 C22 100.76(13) . . ? C19 P3 C22 107.03(13) . . ? C25 P3 Ru2 117.57(9) . . ? C19 P3 Ru2 108.44(9) . . ? C22 P3 Ru2 120.65(10) . . ? C28 P4 C34 99.02(13) . . ? C28 P4 C31 100.79(13) . . ? C34 P4 C31 106.51(14) . . ? C28 P4 Ru2 115.32(11) . . ? C34 P4 Ru2 109.98(9) . . ? C31 P4 Ru2 122.40(9) . . ? C2 C1 C3 110.5(3) . . ? C2 C1 P1 113.3(3) . . ? C3 C1 P1 117.5(3) . . ? C6 C4 C5 110.5(3) . . ? C6 C4 P1 111.7(2) . . ? C5 C4 P1 112.0(2) . . ? C8 C7 C9 109.5(3) . . ? C8 C7 P1 118.2(2) . . ? C9 C7 P1 112.5(2) . . ? C12 C10 C11 110.2(2) . . ? C12 C10 P2 117.0(2) . . ? C11 C10 P2 114.3(2) . . ? C15 C13 C14 108.2(2) . . ? C15 C13 P2 118.2(2) . . ? C14 C13 P2 111.80(19) . . ? C18 C16 C17 109.4(3) . . ? C18 C16 P2 112.8(2) . . ? C17 C16 P2 112.5(2) . . ? C20 C19 C21 109.5(3) . . ? C20 C19 P3 118.2(2) . . ? C21 C19 P3 113.2(2) . . ? C23 C22 C24 109.5(3) . . ? C23 C22 P3 118.1(2) . . ? C24 C22 P3 113.1(2) . . ? C27 C25 C26 109.5(3) . . ? C27 C25 P3 112.3(2) . . ? C26 C25 P3 110.5(2) . . ? C29 C28 C30 110.0(3) . . ? C29 C28 P4 112.7(2) . . ? C30 C28 P4 111.3(2) . . ? C32 C31 C33 109.3(3) . . ? C32 C31 P4 111.2(2) . . ? C33 C31 P4 118.8(2) . . ? C35 C34 C36 109.8(2) . . ? C35 C34 P4 115.5(2) . . ? C36 C34 P4 116.5(2) . . ? Ru1 H1RU Ru2 87.3(19) . . ? Ru1 H2RU Ru2 87.2(18) . . ? Ru1 H3RU Ru2 88.9(19) . . ? _diffrn_measured_fraction_theta_max 0.994 _diffrn_reflns_theta_full 28.27 _diffrn_measured_fraction_theta_full 0.994 _refine_diff_density_max 1.395 _refine_diff_density_min -1.518 _refine_diff_density_rms 0.096