#------------------------------------------------------------------------------ #$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: file:///home/coder/svn-repositories/cod/cif/5/5000376.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_5000376 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_sum 'C57 H59 B F25 O P2 Ru' _chemical_formula_weight 1408.86 _chemical_melting_point ? _diffrn_ambient_temperature 293(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 ? _diffrn_measurement_method ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 5105 _diffrn_reflns_av_R_equivalents 0.0668 _diffrn_reflns_av_sigmaI/netI 0.1230 _diffrn_reflns_limit_h_min -20 _diffrn_reflns_limit_h_max 5 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_theta_min 3.16 _diffrn_reflns_theta_max 22.50 _reflns_number_total 4037 _reflns_number_observed 2133 _reflns_observed_criterion >2sigma(I) _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme ; calc [1.00000+0.00000exp(0.00(sin\q/\l)^2^)]/ [\s^2^(Fo^2^)+0.0000+0.0000*P+(0.0400P)^2^+0.0000sin\q/\l] where P = 1.00000Fo^2^ + 0.00000Fc^2^ ; _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment ? _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 4037 _refine_ls_number_parameters 415 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1632 _refine_ls_R_factor_obs 0.0789 _refine_ls_wR_factor_all 0.1550 _refine_ls_wR_factor_obs 0.1300 _refine_ls_goodness_of_fit_all 1.264 _refine_ls_goodness_of_fit_obs 1.533 _refine_ls_restrained_S_all 1.264 _refine_ls_restrained_S_obs 1.533 _refine_ls_shift/esd_max 0.001 _refine_ls_shift/esd_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_thermal_displace_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_group Ru1 Ru -0.0111(2) 0.5130(2) 0.4952(2) 0.0420(7) Uani 0.50 d P -1 P2 P 0.1116(3) 0.4790(3) 0.5291(3) 0.0363(15) Uani 0.50 d P 1 C3 C 0.1667(8) 0.4927(9) 0.4550(7) 0.043(4) Uiso 0.50 d P 1 H3A H 0.1476(26) 0.4639(36) 0.4141(16) 0.056 Uiso 0.50 calc PR 1 H3B H 0.2148(13) 0.4767(42) 0.4695(16) 0.056 Uiso 0.50 calc PR 1 H3C H 0.1668(35) 0.5447(11) 0.4422(29) 0.056 Uiso 0.50 calc PR 1 C4 C 0.1615(12) 0.5227(13) 0.6120(12) 0.056(8) Uiso 0.50 d P 1 C5 C 0.2370(11) 0.4771(12) 0.6330(12) 0.059(7) Uiso 0.50 d P 1 H5A H 0.2265(11) 0.4273(23) 0.6482(52) 0.077 Uiso 0.50 calc PR 1 H5B H 0.2647(26) 0.5027(33) 0.6715(36) 0.077 Uiso 0.50 calc PR 1 H5C H 0.2637(26) 0.4747(47) 0.5916(18) 0.077 Uiso 0.50 calc PR 1 C6 C 0.1209(9) 0.5235(10) 0.6756(9) 0.064(6) Uiso 0.50 d P 1 H6A H 0.1028(47) 0.4742(16) 0.6835(34) 0.083 Uiso 0.50 calc PR 1 H6B H 0.0817(33) 0.5579(44) 0.6678(24) 0.083 Uiso 0.50 calc PR 1 H6C H 0.1518(17) 0.5388(55) 0.7171(14) 0.083 Uiso 0.50 calc PR 1 C7 C 0.1784(9) 0.6038(10) 0.5861(10) 0.059(5) Uiso 0.50 d P 1 H7A H 0.2111(43) 0.6011(10) 0.5495(40) 0.077 Uiso 0.50 calc PR 1 H7B H 0.1997(49) 0.6324(20) 0.6263(15) 0.077 Uiso 0.50 calc PR 1 H7C H 0.1348(12) 0.6275(22) 0.5667(50) 0.077 Uiso 0.50 calc PR 1 C8 C 0.1025(8) 0.3732(9) 0.5354(8) 0.034(4) Uiso 0.50 d P 1 C9 C 0.0849(11) 0.3457(12) 0.6081(11) 0.058(6) Uiso 0.50 d P 1 H9A H 0.0464(39) 0.3750(38) 0.6239(27) 0.075 Uiso 0.50 calc PR 1 H9B H 0.1264(19) 0.3503(56) 0.6423(17) 0.075 Uiso 0.50 calc PR 1 H9C H 0.0706(54) 0.2941(19) 0.6044(16) 0.075 Uiso 0.50 calc PR 1 C10 C 0.0336(8) 0.3608(9) 0.4764(9) 0.061(5) Uiso 0.50 d P 1 H10A H 0.0160(32) 0.3106(19) 0.4802(36) 0.079 Uiso 0.50 calc PR 1 H10B H 0.0476(14) 0.3687(52) 0.4287(9) 0.079 Uiso 0.50 calc PR 1 H10C H -0.0035(21) 0.3957(37) 0.4854(33) 0.079 Uiso 0.50 calc PR 1 C11 C 0.1680(9) 0.3314(10) 0.5125(9) 0.051(5) Uiso 0.50 d P 1 H11A H 0.1580(20) 0.2787(11) 0.5102(49) 0.066 Uiso 0.50 calc PR 1 H11B H 0.2084(16) 0.3405(42) 0.5470(27) 0.066 Uiso 0.50 calc PR 1 H11C H 0.1785(30) 0.3487(38) 0.4658(23) 0.066 Uiso 0.50 calc PR 1 B14 B 0.0000 -0.0528(6) 0.2500 0.022(3) Uani 1 d S . C15 C -0.0686(3) -0.1107(4) 0.2327(4) 0.021(2) Uani 1 d . . C16 C -0.1204(3) -0.1227(4) 0.2798(4) 0.027(2) Uani 1 d . . H16 H -0.1186(3) -0.0945(4) 0.3220(4) 0.032 Uiso 1 calc R . C17 C -0.1749(4) -0.1750(4) 0.2669(4) 0.030(2) Uani 1 d . . C18 C -0.2300(4) -0.1821(6) 0.3185(4) 0.044(2) Uani 1 d . . F19 F -0.2601(3) -0.2498(3) 0.3173(3) 0.078(2) Uani 1 d . . F20 F -0.2046(2) -0.1728(3) 0.3869(2) 0.077(2) Uani 1 d . . F21 F -0.2829(3) -0.1347(3) 0.3068(3) 0.090(2) Uani 1 d . . C22 C -0.1793(4) -0.2170(4) 0.2051(4) 0.030(2) Uani 1 d . . H22 H -0.2162(4) -0.2514(4) 0.1954(4) 0.036 Uiso 1 calc R . C23 C -0.1276(3) -0.2072(4) 0.1572(4) 0.022(2) Uani 1 d . . C24 C -0.1318(4) -0.2551(5) 0.0915(4) 0.036(2) Uani 1 d . . F25 F -0.0838(2) -0.2398(3) 0.0462(2) 0.0578(14) Uani 1 d . . F26 F -0.1205(3) -0.3277(3) 0.1084(3) 0.075(2) Uani 1 d . . F27 F -0.1948(2) -0.2549(3) 0.0540(2) 0.078(2) Uani 1 d . . C28 C -0.0743(3) -0.1549(4) 0.1712(4) 0.024(2) Uani 1 d . . H28 H -0.0407(3) -0.1489(4) 0.1380(4) 0.029 Uiso 1 calc R . C29 C -0.0117(3) 0.0018(4) 0.3172(3) 0.023(2) Uani 1 d . . C30 C 0.0394(4) 0.0190(4) 0.3748(4) 0.028(2) Uani 1 d . . H30 H 0.0828(4) -0.0065(4) 0.3784(4) 0.034 Uiso 1 calc R . C31 C 0.0282(4) 0.0722(4) 0.4264(4) 0.029(2) Uani 1 d . . C32 C 0.0874(4) 0.0927(5) 0.4828(4) 0.039(2) Uani 1 d . . F33 F 0.0641(2) 0.1270(3) 0.5394(2) 0.064(2) Uani 1 d . . F34 F 0.1242(2) 0.0335(3) 0.5085(2) 0.065(2) Uani 1 d . . F35 F 0.1355(2) 0.1375(3) 0.4572(2) 0.0563(14) Uani 1 d . . C36 C -0.0359(4) 0.1100(4) 0.4241(4) 0.040(2) Uani 1 d . . H36 H -0.0437(4) 0.1448(4) 0.4597(4) 0.047 Uiso 1 calc R . C37 C -0.1576(5) 0.1354(7) 0.3656(6) 0.062(3) Uani 1 d . . C38 C -0.0889(4) 0.0958(4) 0.3684(4) 0.037(2) Uani 1 d . . F39 F -0.1989(3) 0.1252(4) 0.3086(4) 0.166(4) Uani 1 d . . F40 F -0.1522(3) 0.2068(3) 0.3729(3) 0.099(2) Uani 1 d . . F41 F -0.1944(3) 0.1168(4) 0.4195(5) 0.149(3) Uani 1 d . . C42 C -0.0755(4) 0.0438(4) 0.3168(4) 0.031(2) Uani 1 d . . H42 H -0.1109(4) 0.0359(4) 0.2790(4) 0.037 Uiso 1 calc R . F43 F -0.0510(8) 0.5973(7) 0.6955(7) 0.128(5) Uani 0.50 d P 1 C44 C -0.0288(5) 0.6645(7) 0.7239(5) 0.075(3) Uani 1 d . . H44 H -0.0494(5) 0.6193(7) 0.7081(5) 0.090 Uiso 0.50 calc PR 2 C45 C -0.0555(5) 0.7292(7) 0.6954(6) 0.073(3) Uani 1 d . . H45 H -0.0914(5) 0.7289(7) 0.6573(6) 0.088 Uiso 1 calc R . C46 C -0.0302(5) 0.7917(6) 0.7221(6) 0.087(4) Uani 1 d . . H46 H -0.0505(5) 0.8368(6) 0.7056(6) 0.104 Uiso 1 calc R . P2A P -0.1201(3) 0.5488(4) 0.4353(3) 0.053(2) Uani 0.50 d P 2 C3A C -0.1754(10) 0.6235(10) 0.4727(10) 0.065(6) Uiso 0.50 d P 2 H3AA H -0.1453(14) 0.6652(26) 0.4878(53) 0.084 Uiso 0.50 calc PR 2 H3AB H -0.1974(44) 0.6042(20) 0.5134(34) 0.084 Uiso 0.50 calc PR 2 H3AC H -0.2119(36) 0.6395(41) 0.4363(18) 0.084 Uiso 0.50 calc PR 2 C4A C -0.1819(10) 0.4737(11) 0.4065(10) 0.033(6) Uiso 0.50 d P 2 C5A C -0.2482(11) 0.4944(12) 0.3651(11) 0.058(7) Uiso 0.50 d P 2 H5AA H -0.2386(14) 0.5089(54) 0.3173(19) 0.075 Uiso 0.50 calc PR 2 H5AB H -0.2697(29) 0.5356(40) 0.3883(29) 0.075 Uiso 0.50 calc PR 2 H5AC H -0.2804(24) 0.4525(23) 0.3623(49) 0.075 Uiso 0.50 calc PR 2 C6A C -0.1463(9) 0.4099(11) 0.3696(10) 0.063(6) Uiso 0.50 d P 2 H6AA H -0.1293(52) 0.4277(18) 0.3256(31) 0.082 Uiso 0.50 calc PR 2 H6AB H -0.1804(17) 0.3705(27) 0.3588(52) 0.082 Uiso 0.50 calc PR 2 H6AC H -0.1067(35) 0.3913(40) 0.4010(25) 0.082 Uiso 0.50 calc PR 2 C7A C -0.2086(10) 0.4444(12) 0.4765(11) 0.092(7) Uiso 0.50 d P 2 H7AA H -0.2432(49) 0.4055(49) 0.4654(12) 0.120 Uiso 0.50 calc PR 2 H7AB H -0.2303(59) 0.4845(20) 0.5008(34) 0.120 Uiso 0.50 calc PR 2 H7AC H -0.1688(15) 0.4247(62) 0.5072(30) 0.120 Uiso 0.50 calc PR 2 C8A C -0.0810(10) 0.5965(10) 0.3551(9) 0.055(5) Uiso 0.50 d P 2 C9A C -0.0648(13) 0.6731(12) 0.3705(13) 0.091(9) Uiso 0.50 d P 2 H9AA H -0.0263(45) 0.6889(23) 0.3435(51) 0.118 Uiso 0.50 calc PR 2 H9AB H -0.0507(62) 0.6789(16) 0.4211(17) 0.118 Uiso 0.50 calc PR 2 H9AC H -0.1064(23) 0.7032(14) 0.3572(61) 0.118 Uiso 0.50 calc PR 2 C10A C -0.1227(10) 0.5884(12) 0.2829(10) 0.097(7) Uiso 0.50 d P 2 H10D H -0.1684(29) 0.6125(61) 0.2838(23) 0.126 Uiso 0.50 calc PR 2 H10E H -0.1298(58) 0.5363(12) 0.2720(31) 0.126 Uiso 0.50 calc PR 2 H10F H -0.0968(33) 0.6113(62) 0.2467(14) 0.126 Uiso 0.50 calc PR 2 C11A C -0.0118(10) 0.5488(10) 0.3508(10) 0.083(7) Uiso 0.50 d P 2 H11D H 0.0105(34) 0.5623(46) 0.3083(34) 0.108 Uiso 0.50 calc PR 2 H11E H -0.0242(13) 0.4966(11) 0.3486(62) 0.108 Uiso 0.50 calc PR 2 H11F H 0.0209(27) 0.5580(49) 0.3927(32) 0.108 Uiso 0.50 calc PR 2 C12 C -0.0413(10) 0.4963(12) 0.5763(11) 0.077(6) Uiso 0.50 d P 1 O13 O -0.0669(7) 0.4902(8) 0.6362(7) 0.094(4) Uiso 0.50 d P 1 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 0.021(2) 0.056(3) 0.0463(13) -0.003(2) -0.0092(14) 0.0104(12) P2 0.038(3) 0.032(4) 0.038(4) 0.002(3) -0.002(3) -0.001(3) B14 0.018(7) 0.021(7) 0.028(7) 0.000 0.002(6) 0.000 C15 0.016(4) 0.023(5) 0.024(4) 0.002(4) -0.003(3) -0.001(3) C16 0.021(4) 0.034(5) 0.024(4) -0.003(4) -0.008(4) 0.006(4) C17 0.014(4) 0.040(6) 0.036(5) 0.010(4) 0.000(4) -0.007(4) C18 0.018(5) 0.075(8) 0.040(6) 0.001(5) 0.000(4) -0.029(5) F19 0.065(4) 0.097(4) 0.079(4) -0.011(3) 0.041(3) -0.042(4) F20 0.049(3) 0.151(5) 0.034(3) -0.004(3) 0.013(3) -0.034(3) F21 0.043(3) 0.145(6) 0.087(4) 0.048(4) 0.039(3) 0.044(4) C22 0.022(5) 0.032(5) 0.033(5) 0.008(4) -0.009(4) -0.006(4) C23 0.014(4) 0.022(4) 0.029(4) -0.003(4) -0.001(4) -0.002(4) C24 0.034(5) 0.039(6) 0.038(5) -0.003(5) 0.010(5) -0.015(5) F25 0.065(3) 0.063(3) 0.049(3) -0.023(3) 0.024(3) -0.026(3) F26 0.129(5) 0.043(3) 0.054(3) -0.009(3) 0.006(3) -0.008(3) F27 0.042(3) 0.132(5) 0.056(3) -0.048(3) -0.017(3) 0.001(3) C28 0.017(4) 0.025(5) 0.030(5) 0.005(4) 0.005(3) 0.003(4) C29 0.022(4) 0.022(4) 0.025(4) 0.008(4) 0.000(3) 0.005(4) C30 0.024(4) 0.027(5) 0.032(4) 0.011(4) -0.002(4) 0.001(4) C31 0.026(5) 0.030(5) 0.029(5) -0.007(4) -0.001(4) 0.000(4) C32 0.040(6) 0.044(6) 0.030(5) -0.009(5) -0.008(5) -0.002(5) F33 0.044(3) 0.105(4) 0.042(3) -0.030(3) -0.007(2) 0.005(3) F34 0.063(3) 0.058(4) 0.066(3) -0.005(3) -0.041(3) 0.003(3) F35 0.039(3) 0.078(4) 0.050(3) -0.007(3) -0.006(2) -0.026(3) C36 0.029(5) 0.039(6) 0.050(6) -0.026(4) 0.006(4) 0.005(4) C37 0.032(6) 0.072(8) 0.078(8) -0.034(7) -0.016(6) 0.020(6) C38 0.026(5) 0.034(5) 0.050(5) -0.010(5) -0.002(4) 0.016(4) F39 0.081(5) 0.224(8) 0.174(7) -0.148(7) -0.089(5) 0.116(5) F40 0.071(4) 0.069(4) 0.153(6) -0.034(4) -0.016(4) 0.040(4) F41 0.068(5) 0.155(7) 0.236(9) 0.078(7) 0.080(6) 0.069(5) C42 0.022(5) 0.034(5) 0.033(5) 0.004(4) -0.009(4) 0.001(4) F43 0.197(15) 0.103(11) 0.088(9) -0.031(8) 0.039(9) -0.056(10) C44 0.092(10) 0.084(9) 0.052(8) -0.022(6) 0.020(6) -0.024(8) C45 0.068(8) 0.069(9) 0.083(8) 0.011(8) 0.003(6) -0.001(7) C46 0.099(11) 0.064(8) 0.100(11) 0.006(7) 0.020(7) 0.032(7) P2A 0.035(3) 0.069(5) 0.054(4) 0.008(3) -0.004(3) -0.006(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 C12 1.69(2) . ? Ru1 P2A 2.322(7) . ? Ru1 P2 2.403(6) . ? P2 C3 1.818(14) . ? P2 C4 1.89(2) . ? P2 C8 1.90(2) . ? P2 C12 2.30(2) 5_566 ? C3 H3A 0.96 . ? C3 H3B 0.96 . ? C3 H3C 0.96 . ? C4 C6 1.47(2) . ? C4 C7 1.57(3) . ? C4 C5 1.65(3) . ? C5 H5A 0.96 . ? C5 H5B 0.96 . ? C5 H5C 0.96 . ? C6 H6A 0.96 . ? C6 H6B 0.96 . ? C6 H6C 0.96 . ? C7 H7A 0.96 . ? C7 H7B 0.96 . ? C7 H7C 0.96 . ? C8 C9 1.51(2) . ? C8 C11 1.53(2) . ? C8 C10 1.63(2) . ? C9 H9A 0.96 . ? C9 H9B 0.96 . ? C9 H9C 0.96 . ? C10 H10A 0.96 . ? C10 H10B 0.96 . ? C10 H10C 0.96 . ? C11 H11A 0.96 . ? C11 H11B 0.96 . ? C11 H11C 0.96 . ? B14 C29 1.617(9) 2 ? B14 C29 1.617(9) . ? B14 C15 1.658(9) . ? B14 C15 1.658(9) 2 ? C15 C16 1.385(9) . ? C15 C28 1.386(8) . ? C16 C17 1.388(8) . ? C16 H16 0.93 . ? C17 C22 1.368(9) . ? C17 C18 1.482(10) . ? C18 F21 1.307(9) . ? C18 F20 1.325(8) . ? C18 F19 1.334(9) . ? C22 C23 1.389(9) . ? C22 H22 0.93 . ? C23 C28 1.374(8) . ? C23 C24 1.488(9) . ? C24 F27 1.314(8) . ? C24 F25 1.319(8) . ? C24 F26 1.348(8) . ? C28 H28 0.93 . ? C29 C30 1.402(8) . ? C29 C42 1.411(8) . ? C30 C31 1.381(9) . ? C30 H30 0.93 . ? C31 C36 1.375(9) . ? C31 C32 1.499(9) . ? C32 F33 1.326(8) . ? C32 F34 1.326(8) . ? C32 F35 1.328(8) . ? C36 C38 1.389(9) . ? C36 H36 0.93 . ? C37 F39 1.266(9) . ? C37 F40 1.286(10) . ? C37 F41 1.313(11) . ? C37 C38 1.467(10) . ? C38 C42 1.375(9) . ? C42 H42 0.93 . ? F43 C44 1.361(13) . ? C44 C45 1.347(12) . ? C44 C44 1.38(2) 2_556 ? C44 H44 0.93 . ? C45 C46 1.294(11) . ? C45 H45 0.93 . ? C46 C46 1.46(2) 2_556 ? C46 H46 0.93 . ? P2A C4A 1.82(2) . ? P2A C3A 1.87(2) . ? P2A C8A 1.92(2) . ? C3A H3AA 0.96 . ? C3A H3AB 0.96 . ? C3A H3AC 0.96 . ? C4A C5A 1.45(3) . ? C4A C6A 1.52(3) . ? C4A C7A 1.53(2) . ? C5A H5AA 0.96 . ? C5A H5AB 0.96 . ? C5A H5AC 0.96 . ? C6A H6AA 0.96 . ? C6A H6AB 0.96 . ? C6A H6AC 0.96 . ? C7A H7AA 0.96 . ? C7A H7AB 0.96 . ? C7A H7AC 0.96 . ? C8A C9A 1.43(3) . ? C8A C10A 1.49(2) . ? C8A C11A 1.56(2) . ? C9A H9AA 0.96 . ? C9A H9AB 0.96 . ? C9A H9AC 0.96 . ? C10A H10D 0.96 . ? C10A H10E 0.96 . ? C10A H10F 0.96 . ? C11A H11D 0.96 . ? C11A H11E 0.96 . ? C11A H11F 0.96 . ? C12 O13 1.26(2) . ? C12 P2 2.30(2) 5_566 ? 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 C12 Ru1 P2 96.6(7) . . ? C3 P2 C4 106.9(9) . . ? C3 P2 C8 103.9(7) . . ? C4 P2 C8 113.6(9) . . ? C3 P2 C12 69.3(7) . 5_566 ? C4 P2 C12 144.5(9) . 5_566 ? C8 P2 C12 101.3(7) . 5_566 ? C3 P2 Ru1 111.4(5) . . ? C4 P2 Ru1 119.7(8) . . ? C8 P2 Ru1 100.3(5) . . ? C12 P2 Ru1 43.2(5) 5_566 . ? P2 C3 H3A 109.5(5) . . ? P2 C3 H3B 109.5(5) . . ? H3A C3 H3B 109.5 . . ? P2 C3 H3C 109.5(5) . . ? H3A C3 H3C 109.5 . . ? H3B C3 H3C 109.5 . . ? C6 C4 C7 112.0(19) . . ? C6 C4 C5 108.2(17) . . ? C7 C4 C5 109.6(17) . . ? C6 C4 P2 114.0(15) . . ? C7 C4 P2 103.3(13) . . ? C5 C4 P2 109.6(15) . . ? C4 C5 H5A 109.5(11) . . ? C4 C5 H5B 109.5(11) . . ? H5A C5 H5B 109.5 . . ? C4 C5 H5C 109.5(11) . . ? H5A C5 H5C 109.5 . . ? H5B C5 H5C 109.47(8) . . ? C4 C6 H6A 109.5(12) . . ? C4 C6 H6B 109.5(11) . . ? H6A C6 H6B 109.5 . . ? C4 C6 H6C 109.5(11) . . ? H6A C6 H6C 109.5 . . ? H6B C6 H6C 109.5 . . ? C4 C7 H7A 109.5(12) . . ? C4 C7 H7B 109.5(10) . . ? H7A C7 H7B 109.5 . . ? C4 C7 H7C 109.5(10) . . ? H7A C7 H7C 109.5 . . ? H7B C7 H7C 109.5 . . ? C9 C8 C11 110.0(14) . . ? C9 C8 C10 109.5(13) . . ? C11 C8 C10 110.5(13) . . ? C9 C8 P2 114.1(12) . . ? C11 C8 P2 112.9(11) . . ? C10 C8 P2 99.4(10) . . ? C8 C9 H9A 109.5(10) . . ? C8 C9 H9B 109.5(9) . . ? H9A C9 H9B 109.5 . . ? C8 C9 H9C 109.5(10) . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? C8 C10 H10A 109.5(8) . . ? C8 C10 H10B 109.5(8) . . ? H10A C10 H10B 109.5 . . ? C8 C10 H10C 109.5(8) . . ? H10A C10 H10C 109.5 . . ? H10B C10 H10C 109.5 . . ? C8 C11 H11A 109.5(9) . . ? C8 C11 H11B 109.5(9) . . ? H11A C11 H11B 109.5 . . ? C8 C11 H11C 109.5(8) . . ? H11A C11 H11C 109.5 . . ? H11B C11 H11C 109.47(6) . . ? C29 B14 C29 105.8(8) 2 . ? C29 B14 C15 112.8(3) 2 . ? C29 B14 C15 111.5(3) . . ? C29 B14 C15 111.5(3) 2 2 ? C29 B14 C15 112.8(3) . 2 ? C15 B14 C15 102.8(8) . 2 ? C16 C15 C28 115.5(6) . . ? C16 C15 B14 123.5(6) . . ? C28 C15 B14 120.8(6) . . ? C15 C16 C17 122.8(7) . . ? C15 C16 H16 118.6(4) . . ? C17 C16 H16 118.6(4) . . ? C22 C17 C16 120.0(7) . . ? C22 C17 C18 120.5(7) . . ? C16 C17 C18 119.4(7) . . ? F21 C18 F20 106.0(8) . . ? F21 C18 F19 105.8(6) . . ? F20 C18 F19 104.0(7) . . ? F21 C18 C17 113.6(7) . . ? F20 C18 C17 113.8(6) . . ? F19 C18 C17 112.8(8) . . ? C17 C22 C23 118.7(7) . . ? C17 C22 H22 120.7(4) . . ? C23 C22 H22 120.7(4) . . ? C28 C23 C22 120.2(7) . . ? C28 C23 C24 121.8(6) . . ? C22 C23 C24 118.0(7) . . ? F27 C24 F25 107.2(7) . . ? F27 C24 F26 103.8(6) . . ? F25 C24 F26 104.3(7) . . ? F27 C24 C23 114.1(7) . . ? F25 C24 C23 114.9(6) . . ? F26 C24 C23 111.5(6) . . ? C23 C28 C15 122.8(6) . . ? C23 C28 H28 118.6(4) . . ? C15 C28 H28 118.6(4) . . ? C30 C29 C42 113.8(6) . . ? C30 C29 B14 126.2(6) . . ? C42 C29 B14 119.7(5) . . ? C31 C30 C29 123.0(7) . . ? C31 C30 H30 118.5(4) . . ? C29 C30 H30 118.5(4) . . ? C36 C31 C30 120.4(7) . . ? C36 C31 C32 119.2(7) . . ? C30 C31 C32 120.3(7) . . ? F33 C32 F34 106.4(7) . . ? F33 C32 F35 107.0(6) . . ? F34 C32 F35 105.1(7) . . ? F33 C32 C31 113.1(7) . . ? F34 C32 C31 112.5(7) . . ? F35 C32 C31 112.2(7) . . ? C31 C36 C38 119.5(7) . . ? C31 C36 H36 120.2(4) . . ? C38 C36 H36 120.2(4) . . ? F39 C37 F40 105.5(10) . . ? F39 C37 F41 106.3(9) . . ? F40 C37 F41 102.2(9) . . ? F39 C37 C38 115.1(8) . . ? F40 C37 C38 114.6(9) . . ? F41 C37 C38 112.0(9) . . ? C42 C38 C36 118.7(7) . . ? C42 C38 C37 121.3(7) . . ? C36 C38 C37 120.0(7) . . ? C38 C42 C29 124.5(7) . . ? C38 C42 H42 117.8(4) . . ? C29 C42 H42 117.8(4) . . ? C45 C44 F43 121.1(11) . . ? C45 C44 C44 120.8(7) . 2_556 ? F43 C44 C44 117.5(8) . 2_556 ? C45 C44 H44 119.6(7) . . ? C44 C44 H44 119.60(4) 2_556 . ? C46 C45 C44 118.8(11) . . ? C46 C45 H45 120.6(7) . . ? C44 C45 H45 120.6(7) . . ? C45 C46 C46 120.2(7) . 2_556 ? C45 C46 H46 119.9(7) . . ? C46 C46 H46 119.90(4) 2_556 . ? C4A P2A C3A 106.1(9) . . ? C4A P2A C8A 112.1(9) . . ? C3A P2A C8A 103.8(9) . . ? P2A C3A H3AA 109.5(6) . . ? P2A C3A H3AB 109.5(6) . . ? H3AA C3A H3AB 109.5 . . ? P2A C3A H3AC 109.5(6) . . ? H3AA C3A H3AC 109.5 . . ? H3AB C3A H3AC 109.5 . . ? C5A C4A C6A 110.2(16) . . ? C5A C4A C7A 101.9(16) . . ? C6A C4A C7A 108.7(17) . . ? C5A C4A P2A 117.3(16) . . ? C6A C4A P2A 113.0(14) . . ? C7A C4A P2A 104.6(13) . . ? C4A C5A H5AA 109.5(12) . . ? C4A C5A H5AB 109.5(11) . . ? H5AA C5A H5AB 109.5 . . ? C4A C5A H5AC 109.5(12) . . ? H5AA C5A H5AC 109.5 . . ? H5AB C5A H5AC 109.5 . . ? C4A C6A H6AA 109.5(12) . . ? C4A C6A H6AB 109.5(11) . . ? H6AA C6A H6AB 109.5 . . ? C4A C6A H6AC 109.5(9) . . ? H6AA C6A H6AC 109.5 . . ? H6AB C6A H6AC 109.5 . . ? C4A C7A H7AA 109.5(10) . . ? C4A C7A H7AB 109.5(11) . . ? H7AA C7A H7AB 109.5 . . ? C4A C7A H7AC 109.5(10) . . ? H7AA C7A H7AC 109.5 . . ? H7AB C7A H7AC 109.5 . . ? C9A C8A C10A 110.9(18) . . ? C9A C8A C11A 111.9(17) . . ? C10A C8A C11A 105.5(16) . . ? C9A C8A P2A 111.1(16) . . ? C10A C8A P2A 116.7(14) . . ? C11A C8A P2A 100.2(12) . . ? C8A C9A H9AA 109.5(14) . . ? C8A C9A H9AB 109.5(13) . . ? H9AA C9A H9AB 109.5 . . ? C8A C9A H9AC 109.5(12) . . ? H9AA C9A H9AC 109.5 . . ? H9AB C9A H9AC 109.5 . . ? C8A C10A H10D 109.5(11) . . ? C8A C10A H10E 109.5(11) . . ? H10D C10A H10E 109.5 . . ? C8A C10A H10F 109.5(11) . . ? H10D C10A H10F 109.5 . . ? H10E C10A H10F 109.5 . . ? C8A C11A H11D 109.5(9) . . ? C8A C11A H11E 109.5(10) . . ? H11D C11A H11E 109.5 . . ? C8A C11A H11F 109.5(10) . . ? H11D C11A H11F 109.5 . . ? H11E C11A H11F 109.5 . . ? O13 C12 Ru1 174.2(19) . . ? O13 C12 P2 122.4(14) . 5_566 ? Ru1 C12 P2 54.3(6) . 5_566 ? _refine_diff_density_max 0.507 _refine_diff_density_min -0.383 _refine_diff_density_rms 0.080