Supplementary Material (ESI) for Dalton Transactions This journal is (c) The Royal Society of Chemistry 2003 data_global _journal_name_full 'Dalton Trans.' #=============================================================================== _journal_coden_Cambridge 0222 loop_ _publ_author_name 'Gimeno Jose' 'Victorio Cadierno' 'Pascale Crochet' 'Josefina Diez' 'Joaquin Garcia-Alvarez' ; S.E.Garcia-Garrido ; 'Santiago Garcia-Granda' 'Miguel A. Rodriguez' _publ_contact_author_name 'Prof Jose Gimeno' _publ_contact_author_address ; Departamento de Quimica Organica e Inorganica Universidad de Oviedo Julian Claveria s/n Oviedo 33006 SPAIN ; _publ_contact_author_email JGH@SAURON.QUIMICA.UNIOVI.ES _publ_section_title ; Synthesis, reactivity and catalytic activity in transfer hydrogenation of ketones of ruthenium(II) and ruthenium(IV) complexes containing the novel N-thiophosphorylated iminophosphorane-phosphine ligands Ph2PCH2P{=NP(=S)(OR)2}Ph2 (R = Et, Ph) ; #========================================================================== data_6a _database_code_CSD 210707 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety 'C39 H48 Cl N O2 P3 Ru S, C5 H12, 2(C H2 Cl2), B F4' _chemical_formula_sum 'C46 H64 B Cl5 F4 N O2 P3 Ru S' _chemical_formula_weight 1153.08 _chemical_compound_source synthesis loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.3331 0.5567 '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/c' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 12.1739(6) _cell_length_b 23.8656(9) _cell_length_c 21.1320(8) _cell_angle_alpha 90.00 _cell_angle_beta 125.00(9) _cell_angle_gamma 90.00 _cell_volume 5029(6) _cell_formula_units_Z 4 _cell_measurement_temperature 120(2) _cell_measurement_reflns_used 8421 _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description Prismatic _exptl_crystal_colour Yellow _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.18 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.523 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2376 _exptl_absorpt_coefficient_mu 6.705 _exptl_absorpt_correction_type Empirical _exptl_absorpt_process_details 'XABS (Parkin, Moezzi & Hope, 1995)' _exptl_absorpt_correction_T_min 0.212 _exptl_absorpt_correction_T_max 0.309 _exptl_special_details ; ? ; _diffrn_ambient_temperature 120(2) _diffrn_radiation_wavelength 1.54180 _diffrn_radiation_type CuK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator 'horizontally mounted graphite crystal' _diffrn_measurement_device_type KappaCCD _diffrn_measurement_device '95 mm CCD camera on \k-goniostat' _diffrn_measurement_method '\f and \w scan' _diffrn_detector_area_resol_mean 9 _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 66067 _diffrn_reflns_av_R_equivalents 0.059 _diffrn_reflns_av_sigmaI/netI 0.0572 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -28 _diffrn_reflns_limit_k_max 0 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_theta_min 3.15 _diffrn_reflns_theta_max 69.64 _reflns_number_total 9349 _reflns_number_gt 7795 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Collet (Nonius BV, 1997-2000)' _computing_cell_refinement 'HKL Scalepack (Otwinowki & Minor 1997)' _computing_data_reduction 'HKL Denzo and scalepack (Otwinowski & Minor 1997)' _computing_structure_solution 'DIRDIF-96 (Beurskens, 1996)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'PLATON (Spek, 2003)' _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 _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1503P)^2^+16.5632P] 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 9349 _refine_ls_number_parameters 570 _refine_ls_number_restraints 9 _refine_ls_R_factor_all 0.0863 _refine_ls_R_factor_gt 0.0708 _refine_ls_wR_factor_ref 0.2525 _refine_ls_wR_factor_gt 0.2102 _refine_ls_goodness_of_fit_ref 1.090 _refine_ls_restrained_S_all 1.520 _refine_ls_shift/su_max 0.000 _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_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ru1 Ru 0.02568(7) 0.23904(3) 0.47190(4) 0.0341(3) Uani 1 d . . . P1 P -0.0414(2) 0.22952(9) 0.56049(13) 0.0338(5) Uani 1 d . . . P2 P -0.3633(2) 0.21168(9) 0.44871(12) 0.0327(5) Uani 1 d . . . P3 P -0.3360(2) 0.20406(9) 0.32273(13) 0.0348(5) Uani 1 d . . . S1 S -0.1490(2) 0.17468(9) 0.37931(13) 0.0384(5) Uani 1 d . . . N1 N -0.3831(7) 0.2317(3) 0.3710(4) 0.0340(16) Uani 1 d . . . O1 O -0.3541(7) 0.2486(3) 0.2624(4) 0.0406(14) Uani 1 d . . . O2 O -0.4334(7) 0.1537(3) 0.2753(4) 0.0407(14) Uani 1 d . . . Cl1 Cl 0.2135(2) 0.29052(9) 0.57994(13) 0.0402(5) Uani 1 d . . . C1 C 0.1517(9) 0.1644(4) 0.5383(5) 0.039(2) Uani 1 d . . . H1A H 0.2385 0.1724 0.5856 0.047 Uiso 1 calc R . . H1B H 0.1054 0.1338 0.5440 0.047 Uiso 1 calc R . . C2 C 0.1463(9) 0.1642(4) 0.4693(6) 0.039(2) Uani 1 d . . . C3 C 0.0928(11) 0.1140(4) 0.4169(6) 0.047(2) Uani 1 d . . . H3A H 0.0730 0.0847 0.4401 0.070 Uiso 1 calc R . . H3B H 0.1587 0.1010 0.4090 0.070 Uiso 1 calc R . . H3C H 0.0125 0.1242 0.3681 0.070 Uiso 1 calc R . . C4 C 0.1841(10) 0.2140(4) 0.4506(6) 0.039(2) Uani 1 d . . . H4 H 0.2281 0.2412 0.4889 0.047 Uiso 1 calc R . . C5 C 0.1583(11) 0.2266(5) 0.3724(6) 0.047(2) Uani 1 d . . . H5A H 0.0972 0.1994 0.3341 0.056 Uiso 1 calc R . . H5B H 0.2415 0.2259 0.3761 0.056 Uiso 1 calc R . . C6 C 0.0960(9) 0.2856(4) 0.3507(6) 0.043(2) Uani 1 d . . . H6A H 0.1634 0.3137 0.3824 0.052 Uiso 1 calc R . . H6B H 0.0582 0.2935 0.2969 0.052 Uiso 1 calc R . . C7 C -0.0126(10) 0.2860(4) 0.3648(6) 0.041(2) Uani 1 d . . . H7 H -0.0787 0.2586 0.3403 0.050 Uiso 1 calc R . . C8 C -0.0213(10) 0.3241(4) 0.4115(6) 0.041(2) Uani 1 d . . . C9 C 0.0684(11) 0.3746(4) 0.4459(6) 0.049(2) Uani 1 d . . . H9A H 0.0459 0.3956 0.4757 0.074 Uiso 1 calc R . . H9B H 0.0564 0.3977 0.4052 0.074 Uiso 1 calc R . . H9C H 0.1602 0.3626 0.4787 0.074 Uiso 1 calc R . . C10 C -0.1176(9) 0.3120(4) 0.4277(6) 0.0379(19) Uani 1 d . . . H10A H -0.2083 0.3047 0.3833 0.045 Uiso 1 calc R . . H10B H -0.1140 0.3353 0.4665 0.045 Uiso 1 calc R . . C11 C -0.4666(10) 0.2880(4) 0.2255(6) 0.048(2) Uani 1 d . . . H11A H -0.4682 0.3086 0.2645 0.058 Uiso 1 calc R . . H11B H -0.5505 0.2678 0.1936 0.058 Uiso 1 calc R . . C12 C -0.4499(13) 0.3276(4) 0.1767(7) 0.054(3) Uani 1 d . . . H12A H -0.5230 0.3538 0.1522 0.081 Uiso 1 calc R . . H12B H -0.4490 0.3070 0.1381 0.081 Uiso 1 calc R . . H12C H -0.3669 0.3476 0.2087 0.081 Uiso 1 calc R . . C13 C -0.4238(11) 0.1196(4) 0.2217(6) 0.049(2) Uani 1 d . . . H13A H -0.3447 0.0959 0.2497 0.059 Uiso 1 calc R . . H13B H -0.4175 0.1432 0.1866 0.059 Uiso 1 calc R . . C14 C -0.5490(11) 0.0840(4) 0.1773(7) 0.052(2) Uani 1 d . . . H14A H -0.5463 0.0609 0.1410 0.078 Uiso 1 calc R . . H14B H -0.6265 0.1078 0.1501 0.078 Uiso 1 calc R . . H14C H -0.5538 0.0606 0.2126 0.078 Uiso 1 calc R . . C15 C 0.0796(9) 0.1904(4) 0.6484(5) 0.0372(19) Uani 1 d . . . C16 C 0.0718(9) 0.1324(4) 0.6544(5) 0.0381(19) Uani 1 d . . . H16 H -0.0009 0.1125 0.6144 0.046 Uiso 1 calc R . . C17 C 0.1724(10) 0.1046(4) 0.7199(6) 0.045(2) Uani 1 d . . . H17 H 0.1648 0.0662 0.7238 0.054 Uiso 1 calc R . . C18 C 0.2853(10) 0.1328(5) 0.7806(6) 0.048(2) Uani 1 d . . . H18 H 0.3535 0.1133 0.8236 0.057 Uiso 1 calc R . . C19 C 0.2928(10) 0.1903(4) 0.7750(6) 0.044(2) Uani 1 d . . . H19 H 0.3666 0.2098 0.8149 0.053 Uiso 1 calc R . . C20 C 0.1918(9) 0.2190(4) 0.7107(5) 0.0381(19) Uani 1 d . . . H20 H 0.1976 0.2577 0.7084 0.046 Uiso 1 calc R . . C21 C -0.0647(9) 0.2895(4) 0.6064(5) 0.0368(19) Uani 1 d . . . C22 C -0.1237(9) 0.2797(4) 0.6457(5) 0.039(2) Uani 1 d . . . H22 H -0.1517 0.2437 0.6469 0.047 Uiso 1 calc R . . C23 C -0.1413(10) 0.3232(4) 0.6833(6) 0.045(2) Uani 1 d . . . H23 H -0.1842 0.3165 0.7075 0.053 Uiso 1 calc R . . C24 C -0.0942(10) 0.3770(4) 0.6843(6) 0.045(2) Uani 1 d . . . H24 H -0.1060 0.4063 0.7089 0.055 Uiso 1 calc R . . C25 C -0.0302(10) 0.3858(4) 0.6485(6) 0.045(2) Uani 1 d . . . H25 H 0.0040 0.4211 0.6507 0.054 Uiso 1 calc R . . C26 C -0.0158(9) 0.3432(4) 0.6095(5) 0.039(2) Uani 1 d . . . H26 H 0.0265 0.3503 0.5851 0.047 Uiso 1 calc R . . C27 C -0.1953(9) 0.1873(4) 0.5227(5) 0.0329(18) Uani 1 d . . . H27A H -0.1829 0.1527 0.5035 0.040 Uiso 1 calc R . . H27B H -0.1958 0.1773 0.5670 0.040 Uiso 1 calc R . . C28 C 0.5309(10) 0.1536(4) 0.4344(5) 0.0375(19) Uani 1 d . . . C29 C 0.5537(11) 0.1215(4) 0.4962(6) 0.043(2) Uani 1 d . . . H29 H 0.6248 0.1300 0.5465 0.052 Uiso 1 calc R . . C30 C 0.4688(11) 0.0767(4) 0.4815(7) 0.047(2) Uani 1 d . . . H30 H 0.4842 0.0550 0.5224 0.056 Uiso 1 calc R . . C31 C 0.3607(12) 0.0639(4) 0.4062(7) 0.053(3) Uani 1 d . . . H31 H 0.3048 0.0338 0.3971 0.063 Uiso 1 calc R . . C32 C 0.3379(10) 0.0961(4) 0.3456(6) 0.048(2) Uani 1 d . . . H32 H 0.2667 0.0874 0.2954 0.058 Uiso 1 calc R . . C33 C 0.4198(10) 0.1415(4) 0.3586(6) 0.044(2) Uani 1 d . . . H33 H 0.4015 0.1638 0.3175 0.053 Uiso 1 calc R . . C34 C 0.5869(9) 0.2296(3) -0.0191(5) 0.0328(18) Uani 1 d . . . C35 C 0.5176(10) 0.2372(4) 0.0140(6) 0.040(2) Uani 1 d . . . H35 H 0.4985 0.2731 0.0221 0.048 Uiso 1 calc R . . C36 C 0.4764(10) 0.1907(4) 0.0354(6) 0.042(2) Uani 1 d . . . H36 H 0.4297 0.1956 0.0576 0.051 Uiso 1 calc R . . C37 C 0.5054(10) 0.1372(4) 0.0233(6) 0.044(2) Uani 1 d . . . H37 H 0.4787 0.1063 0.0381 0.053 Uiso 1 calc R . . C38 C 0.5733(10) 0.1295(4) -0.0103(6) 0.043(2) Uani 1 d . . . H38 H 0.5913 0.0934 -0.0187 0.052 Uiso 1 calc R . . C39 C 0.6149(9) 0.1757(4) -0.0317(5) 0.0348(18) Uani 1 d . . . H39 H 0.6610 0.1706 -0.0542 0.042 Uiso 1 calc R . . F4 F 0.8355(7) 0.1325(3) 0.6776(4) 0.0617(16) Uani 1 d . . . F3 F 0.7098(6) 0.0595(3) 0.6722(4) 0.0536(14) Uani 1 d . . . F2 F 0.8651(11) 0.0468(4) 0.6473(7) 0.116(4) Uani 1 d . . . F1 F 0.9310(8) 0.0662(5) 0.7696(5) 0.106(3) Uani 1 d . . . B1 B 0.8359(14) 0.0755(6) 0.6922(8) 0.053(3) Uani 1 d . . . C40 C 0.7712(13) -0.0288(5) 0.1146(7) 0.059(3) Uani 1 d . . . H40A H 0.8612 -0.0187 0.1574 0.070 Uiso 1 calc R . . H40B H 0.7627 -0.0692 0.1150 0.070 Uiso 1 calc R . . Cl2 Cl 0.6547(3) 0.00306(11) 0.12740(18) 0.0600(7) Uani 1 d . . . Cl3 Cl 0.7476(3) -0.00864(11) 0.02785(16) 0.0551(7) Uani 1 d . . . Cl4 Cl 0.6250(3) 0.07249(12) -0.1556(2) 0.0657(8) Uani 1 d . . . Cl5 Cl 0.8524(3) -0.00140(13) -0.1012(2) 0.0696(8) Uani 1 d . . . C41 C 0.7354(11) 0.0438(5) -0.1757(6) 0.053(3) Uani 1 d . . . H41A H 0.6843 0.0233 -0.2240 0.063 Uiso 1 calc R . . H41B H 0.7826 0.0739 -0.1815 0.063 Uiso 1 calc R . . C46 C 0.1076(8) -0.0238(3) 0.5241(5) 0.040(2) Uani 1 d D . . H46A H 0.0212 -0.0188 0.4763 0.059 Uiso 1 calc R . . H46B H 0.1258 0.0070 0.5580 0.059 Uiso 1 calc R . . H46C H 0.1084 -0.0582 0.5479 0.059 Uiso 1 calc R . . C45 C 0.2199(8) -0.0262(3) 0.5073(4) 0.0271(17) Uani 1 d D . . H45A H 0.2027 -0.0545 0.4697 0.032 Uiso 1 calc R . . H45B H 0.2374 0.0099 0.4936 0.032 Uiso 1 calc R . . C44 C 0.3227(13) -0.0429(5) 0.5875(8) 0.34(4) Uani 1 d D . . H44A H 0.3931 -0.0655 0.5921 0.404 Uiso 1 calc R . . H44B H 0.2851 -0.0618 0.6116 0.404 Uiso 1 calc R . . C43 C 0.3734(7) 0.0232(3) 0.6207(4) 0.043(2) Uani 1 d D . . H43A H 0.4703 0.0270 0.6530 0.051 Uiso 1 calc R A 1 H43B H 0.3337 0.0509 0.5796 0.051 Uiso 1 calc R A 1 C42 C 0.3213(7) 0.0237(3) 0.6602(4) 0.020(2) Uiso 0.529(16) d PRD B 1 H42A H 0.3441 0.0582 0.6885 0.030 Uiso 0.529(16) calc PR B 1 H42B H 0.3560 -0.0072 0.6957 0.030 Uiso 0.529(16) calc PR B 1 H42C H 0.2256 0.0206 0.6256 0.030 Uiso 0.529(16) calc PR B 1 C42A C 0.3518(7) 0.0256(3) 0.6447(4) 0.020(2) Uiso 0.471(16) d PRD B 2 H42D H 0.3817 0.0608 0.6716 0.030 Uiso 0.471(16) d PR B 2 H42E H 0.3882 -0.0045 0.6813 0.030 Uiso 0.471(16) d PR B 2 H42F H 0.2556 0.0241 0.6142 0.030 Uiso 0.471(16) d PR B 2 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 0.0348(5) 0.0343(4) 0.0336(4) 0.0019(2) 0.0198(4) 0.0008(2) P1 0.0363(12) 0.0328(11) 0.0309(11) 0.0014(8) 0.0183(10) 0.0006(9) P2 0.0353(12) 0.0307(11) 0.0324(11) -0.0001(8) 0.0195(10) -0.0003(8) P3 0.0384(12) 0.0341(11) 0.0314(11) -0.0005(9) 0.0197(10) -0.0010(9) S1 0.0419(12) 0.0367(11) 0.0369(12) -0.0026(9) 0.0229(10) 0.0012(9) N1 0.032(4) 0.037(4) 0.030(4) 0.001(3) 0.016(3) -0.001(3) O1 0.044(4) 0.041(3) 0.038(4) 0.005(3) 0.024(3) 0.004(3) O2 0.049(4) 0.039(3) 0.042(4) -0.008(3) 0.030(3) -0.006(3) Cl1 0.0380(11) 0.0427(11) 0.0379(11) -0.0003(9) 0.0206(10) -0.0032(9) C1 0.036(5) 0.044(5) 0.036(5) 0.006(4) 0.019(4) 0.007(4) C2 0.030(4) 0.042(5) 0.048(5) -0.003(4) 0.023(4) 0.001(4) C3 0.053(6) 0.042(5) 0.054(6) -0.001(4) 0.036(5) 0.004(4) C4 0.041(5) 0.039(5) 0.047(5) 0.000(4) 0.031(5) 0.001(4) C5 0.052(6) 0.053(6) 0.043(6) 0.008(4) 0.031(5) 0.012(5) C6 0.033(5) 0.057(6) 0.045(5) 0.006(4) 0.026(4) -0.001(4) C7 0.040(5) 0.044(5) 0.039(5) 0.008(4) 0.022(4) -0.001(4) C8 0.043(5) 0.040(5) 0.042(5) 0.005(4) 0.025(4) -0.001(4) C9 0.055(6) 0.038(5) 0.057(6) 0.001(4) 0.034(5) -0.005(4) C10 0.033(5) 0.038(5) 0.045(5) 0.006(4) 0.024(4) 0.004(4) C11 0.044(6) 0.039(5) 0.052(6) 0.014(4) 0.023(5) 0.002(4) C12 0.069(7) 0.043(5) 0.054(6) 0.014(5) 0.038(6) 0.009(5) C13 0.062(6) 0.045(5) 0.052(6) -0.013(4) 0.039(5) -0.008(5) C14 0.059(7) 0.042(5) 0.055(6) -0.009(5) 0.033(6) -0.007(5) C15 0.038(5) 0.042(5) 0.032(4) 0.002(4) 0.020(4) 0.002(4) C16 0.035(5) 0.040(5) 0.035(5) 0.000(4) 0.017(4) -0.001(4) C17 0.042(5) 0.043(5) 0.045(5) 0.009(4) 0.022(5) 0.007(4) C18 0.042(5) 0.056(6) 0.043(5) 0.009(5) 0.024(5) 0.002(4) C19 0.045(5) 0.054(6) 0.037(5) 0.000(4) 0.025(4) -0.004(4) C20 0.036(5) 0.048(5) 0.029(4) -0.001(4) 0.017(4) -0.006(4) C21 0.039(5) 0.036(5) 0.032(5) -0.004(4) 0.019(4) 0.000(4) C22 0.037(5) 0.043(5) 0.034(5) 0.001(4) 0.018(4) 0.000(4) C23 0.044(5) 0.050(5) 0.038(5) 0.002(4) 0.022(4) 0.008(4) C24 0.051(6) 0.042(5) 0.039(5) -0.001(4) 0.024(5) 0.009(4) C25 0.047(5) 0.037(5) 0.042(5) -0.004(4) 0.021(5) -0.002(4) C26 0.042(5) 0.037(5) 0.040(5) 0.001(4) 0.024(4) 0.001(4) C27 0.038(5) 0.032(4) 0.028(4) 0.000(3) 0.018(4) 0.002(3) C28 0.049(5) 0.027(4) 0.041(5) 0.001(4) 0.028(4) 0.003(4) C29 0.050(6) 0.034(5) 0.040(5) -0.004(4) 0.023(4) -0.001(4) C30 0.055(6) 0.031(4) 0.063(7) 0.003(4) 0.038(6) -0.002(4) C31 0.058(6) 0.042(5) 0.071(7) -0.007(5) 0.044(6) -0.003(5) C32 0.046(6) 0.043(5) 0.055(6) -0.019(5) 0.028(5) -0.010(4) C33 0.046(5) 0.043(5) 0.036(5) -0.007(4) 0.020(4) -0.006(4) C34 0.038(5) 0.028(4) 0.027(4) -0.001(3) 0.015(4) -0.004(3) C35 0.044(5) 0.040(5) 0.044(5) 0.004(4) 0.031(5) 0.004(4) C36 0.043(5) 0.043(5) 0.049(6) 0.003(4) 0.032(5) 0.001(4) C37 0.050(6) 0.034(5) 0.046(5) 0.007(4) 0.027(5) -0.003(4) C38 0.045(5) 0.037(5) 0.040(5) 0.002(4) 0.021(4) 0.004(4) C39 0.032(4) 0.037(4) 0.039(5) -0.003(4) 0.022(4) -0.003(3) F4 0.067(4) 0.051(3) 0.063(4) 0.002(3) 0.035(4) -0.005(3) F3 0.055(4) 0.057(3) 0.056(4) -0.005(3) 0.036(3) -0.009(3) F2 0.156(9) 0.074(5) 0.208(11) -0.073(7) 0.157(9) -0.054(6) F1 0.055(4) 0.145(9) 0.083(6) 0.051(6) 0.019(4) 0.004(5) B1 0.055(7) 0.055(7) 0.052(7) -0.009(6) 0.033(6) -0.004(6) C40 0.068(7) 0.060(7) 0.056(7) 0.016(5) 0.040(6) 0.023(6) Cl2 0.0740(18) 0.0473(14) 0.0736(18) 0.0148(12) 0.0510(16) 0.0176(12) Cl3 0.0687(17) 0.0439(13) 0.0587(15) 0.0066(11) 0.0402(14) 0.0094(11) Cl4 0.081(2) 0.0478(14) 0.087(2) -0.0017(14) 0.0589(18) 0.0028(13) Cl5 0.0652(18) 0.0640(17) 0.079(2) 0.0167(15) 0.0407(17) 0.0051(14) C41 0.050(6) 0.062(7) 0.047(6) 0.001(5) 0.028(5) 0.003(5) C46 0.041(5) 0.029(4) 0.042(5) 0.008(4) 0.020(4) -0.017(4) C45 0.041(4) 0.007(3) 0.027(4) 0.000(3) 0.016(4) 0.006(3) C44 0.50(8) 0.15(3) 0.69(11) -0.18(5) 0.54(9) -0.15(4) C43 0.037(5) 0.044(5) 0.045(5) -0.005(4) 0.023(5) -0.009(4) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ru1 C1 2.242(9) . ? Ru1 C10 2.254(9) . ? Ru1 C8 2.289(9) . ? Ru1 C4 2.297(9) . ? Ru1 C7 2.321(9) . ? Ru1 C2 2.332(9) . ? Ru1 S1 2.437(3) . ? Ru1 Cl1 2.441(4) . ? Ru1 P1 2.444(2) . ? P1 C15 1.830(9) . ? P1 C21 1.841(9) . ? P1 C27 1.857(9) . ? P2 N1 1.591(7) . ? P2 C28 1.795(9) 1_455 ? P2 C34 1.807(8) 4_466 ? P2 C27 1.816(9) . ? P3 N1 1.573(8) . ? P3 O1 1.576(7) . ? P3 O2 1.579(7) . ? P3 S1 1.995(4) . ? O1 C11 1.463(12) . ? O2 C13 1.453(11) . ? C1 C2 1.422(13) . ? C1 H1A 0.9700 . ? C1 H1B 0.9700 . ? C2 C4 1.409(13) . ? C2 C3 1.504(14) . ? C3 H3A 0.9600 . ? C3 H3B 0.9600 . ? C3 H3C 0.9600 . ? C4 C5 1.525(13) . ? C4 H4 0.9300 . ? C5 C6 1.539(14) . ? C5 H5A 0.9700 . ? C5 H5B 0.9700 . ? C6 C7 1.512(13) . ? C6 H6A 0.9700 . ? C6 H6B 0.9700 . ? C7 C8 1.390(14) . ? C7 H7 0.9300 . ? C8 C10 1.426(13) . ? C8 C9 1.503(13) . ? C9 H9A 0.9600 . ? C9 H9B 0.9600 . ? C9 H9C 0.9600 . ? C10 H10A 0.9700 . ? C10 H10B 0.9700 . ? C11 C12 1.496(13) . ? C11 H11A 0.9700 . ? C11 H11B 0.9700 . ? C12 H12A 0.9600 . ? C12 H12B 0.9600 . ? C12 H12C 0.9600 . ? C13 C14 1.512(14) . ? C13 H13A 0.9700 . ? C13 H13B 0.9700 . ? C14 H14A 0.9600 . ? C14 H14B 0.9600 . ? C14 H14C 0.9600 . ? C15 C16 1.400(13) . ? C15 C20 1.414(13) . ? C16 C17 1.381(13) . ? C16 H16 0.9300 . ? C17 C18 1.401(15) . ? C17 H17 0.9300 . ? C18 C19 1.385(15) . ? C18 H18 0.9300 . ? C19 C20 1.383(14) . ? C19 H19 0.9300 . ? C20 H20 0.9300 . ? C21 C22 1.394(13) . ? C21 C26 1.399(13) . ? C22 C23 1.396(13) . ? C22 H22 0.9300 . ? C23 C24 1.400(14) . ? C23 H23 0.9300 . ? C24 C25 1.380(14) . ? C24 H24 0.9300 . ? C25 C26 1.381(13) . ? C25 H25 0.9300 . ? C26 H26 0.9300 . ? C27 H27A 0.9700 . ? C27 H27B 0.9700 . ? C28 C29 1.397(13) . ? C28 C33 1.412(14) . ? C28 P2 1.795(9) 1_655 ? C29 C30 1.393(14) . ? C29 H29 0.9300 . ? C30 C31 1.399(16) . ? C30 H30 0.9300 . ? C31 C32 1.379(16) . ? C31 H31 0.9300 . ? C32 C33 1.388(14) . ? C32 H32 0.9300 . ? C33 H33 0.9300 . ? C34 C35 1.383(13) . ? C34 C39 1.397(12) . ? C34 P2 1.807(8) 4_665 ? C35 C36 1.394(13) . ? C35 H35 0.9300 . ? C36 C37 1.386(14) . ? C36 H36 0.9300 . ? C37 C38 1.377(14) . ? C37 H37 0.9300 . ? C38 C39 1.392(13) . ? C38 H38 0.9300 . ? C39 H39 0.9300 . ? F4 B1 1.394(15) . ? F3 B1 1.392(15) . ? F2 B1 1.372(14) . ? F1 B1 1.376(16) . ? C40 Cl3 1.752(11) . ? C40 Cl2 1.761(11) . ? C40 H40A 0.9700 . ? C40 H40B 0.9700 . ? Cl4 C41 1.763(11) . ? Cl5 C41 1.761(11) . ? C41 H41A 0.9700 . ? C41 H41B 0.9700 . ? C46 C45 1.597(10) . ? C46 H46A 0.9600 . ? C46 H46B 0.9600 . ? C46 H46C 0.9600 . ? C45 C44 1.471(13) . ? C45 H45A 0.9700 . ? C45 H45B 0.9700 . ? C44 C43 1.692(10) . ? C44 H44A 0.9700 . ? C44 H44B 0.9700 . ? C43 C42A 0.6953 . ? C43 C42 1.3083 . ? C43 H43A 0.9700 . ? C43 H43B 0.9700 . ? C43 H42D 1.3602 . ? C43 H42E 1.3601 . ? C43 H42F 1.3601 . ? C42 H42A 0.9600 . ? C42 H42B 0.9600 . ? C42 H42C 0.9600 . ? C42 H42D 1.0853 . ? C42 H42E 0.9483 . ? C42 H42F 0.8331 . ? C42A H42D 0.9601 . ? C42A H42E 0.9600 . ? C42A H42F 0.9600 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C1 Ru1 C10 164.3(3) . . ? C1 Ru1 C8 156.4(3) . . ? C10 Ru1 C8 36.6(3) . . ? C1 Ru1 C4 64.3(3) . . ? C10 Ru1 C4 131.1(3) . . ? C8 Ru1 C4 95.2(3) . . ? C1 Ru1 C7 132.6(3) . . ? C10 Ru1 C7 63.1(3) . . ? C8 Ru1 C7 35.1(3) . . ? C4 Ru1 C7 69.9(3) . . ? C1 Ru1 C2 36.1(3) . . ? C10 Ru1 C2 158.4(4) . . ? C8 Ru1 C2 128.7(3) . . ? C4 Ru1 C2 35.4(3) . . ? C7 Ru1 C2 97.1(3) . . ? C1 Ru1 S1 88.3(3) . . ? C10 Ru1 S1 92.4(3) . . ? C8 Ru1 S1 106.7(3) . . ? C4 Ru1 S1 97.0(3) . . ? C7 Ru1 S1 85.8(3) . . ? C2 Ru1 S1 76.7(2) . . ? C1 Ru1 Cl1 82.9(3) . . ? C10 Ru1 Cl1 94.9(3) . . ? C8 Ru1 Cl1 82.9(3) . . ? C4 Ru1 Cl1 82.7(3) . . ? C7 Ru1 Cl1 103.0(3) . . ? C2 Ru1 Cl1 98.2(2) . . ? S1 Ru1 Cl1 170.39(8) . . ? C1 Ru1 P1 81.7(2) . . ? C10 Ru1 P1 82.6(2) . . ? C8 Ru1 P1 115.0(2) . . ? C4 Ru1 P1 144.3(2) . . ? C7 Ru1 P1 145.4(2) . . ? C2 Ru1 P1 116.0(2) . . ? S1 Ru1 P1 92.02(8) . . ? Cl1 Ru1 P1 82.84(8) . . ? C15 P1 C21 98.0(4) . . ? C15 P1 C27 100.7(4) . . ? C21 P1 C27 103.1(4) . . ? C15 P1 Ru1 113.4(3) . . ? C21 P1 Ru1 123.5(3) . . ? C27 P1 Ru1 114.7(3) . . ? N1 P2 C28 112.9(4) . 1_455 ? N1 P2 C34 105.7(4) . 4_466 ? C28 P2 C34 107.3(4) 1_455 4_466 ? N1 P2 C27 114.4(4) . . ? C28 P2 C27 104.1(4) 1_455 . ? C34 P2 C27 112.3(4) 4_466 . ? N1 P3 O1 107.9(4) . . ? N1 P3 O2 108.1(4) . . ? O1 P3 O2 107.1(4) . . ? N1 P3 S1 118.3(3) . . ? O1 P3 S1 107.7(3) . . ? O2 P3 S1 107.2(3) . . ? P3 S1 Ru1 115.47(13) . . ? P3 N1 P2 130.3(5) . . ? C11 O1 P3 121.2(6) . . ? C13 O2 P3 123.7(6) . . ? C2 C1 Ru1 75.4(5) . . ? C2 C1 H1A 115.9 . . ? Ru1 C1 H1A 115.9 . . ? C2 C1 H1B 115.9 . . ? Ru1 C1 H1B 115.9 . . ? H1A C1 H1B 112.9 . . ? C4 C2 C1 117.1(9) . . ? C4 C2 C3 122.5(9) . . ? C1 C2 C3 120.2(9) . . ? C4 C2 Ru1 70.9(5) . . ? C1 C2 Ru1 68.5(5) . . ? C3 C2 Ru1 127.9(7) . . ? C2 C3 H3A 109.5 . . ? C2 C3 H3B 109.5 . . ? H3A C3 H3B 109.5 . . ? C2 C3 H3C 109.5 . . ? H3A C3 H3C 109.5 . . ? H3B C3 H3C 109.5 . . ? C2 C4 C5 125.0(9) . . ? C2 C4 Ru1 73.6(5) . . ? C5 C4 Ru1 119.1(6) . . ? C2 C4 H4 117.5 . . ? C5 C4 H4 117.5 . . ? Ru1 C4 H4 77.2 . . ? C4 C5 C6 105.3(8) . . ? C4 C5 H5A 110.7 . . ? C6 C5 H5A 110.7 . . ? C4 C5 H5B 110.7 . . ? C6 C5 H5B 110.7 . . ? H5A C5 H5B 108.8 . . ? C7 C6 C5 106.5(8) . . ? C7 C6 H6A 110.4 . . ? C5 C6 H6A 110.4 . . ? C7 C6 H6B 110.4 . . ? C5 C6 H6B 110.4 . . ? H6A C6 H6B 108.6 . . ? C8 C7 C6 125.1(9) . . ? C8 C7 Ru1 71.2(5) . . ? C6 C7 Ru1 118.7(6) . . ? C8 C7 H7 117.4 . . ? C6 C7 H7 117.4 . . ? Ru1 C7 H7 80.2 . . ? C7 C8 C10 116.5(9) . . ? C7 C8 C9 122.4(9) . . ? C10 C8 C9 121.1(9) . . ? C7 C8 Ru1 73.7(5) . . ? C10 C8 Ru1 70.4(5) . . ? C9 C8 Ru1 124.2(7) . . ? C8 C9 H9A 109.5 . . ? C8 C9 H9B 109.5 . . ? H9A C9 H9B 109.5 . . ? C8 C9 H9C 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? C8 C10 Ru1 73.0(5) . . ? C8 C10 H10A 116.2 . . ? Ru1 C10 H10A 116.2 . . ? C8 C10 H10B 116.2 . . ? Ru1 C10 H10B 116.2 . . ? H10A C10 H10B 113.2 . . ? O1 C11 C12 108.5(8) . . ? O1 C11 H11A 110.0 . . ? C12 C11 H11A 110.0 . . ? O1 C11 H11B 110.0 . . ? C12 C11 H11B 110.0 . . ? H11A C11 H11B 108.4 . . ? C11 C12 H12A 109.5 . . ? C11 C12 H12B 109.5 . . ? H12A C12 H12B 109.5 . . ? C11 C12 H12C 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? O2 C13 C14 107.2(8) . . ? O2 C13 H13A 110.3 . . ? C14 C13 H13A 110.3 . . ? O2 C13 H13B 110.3 . . ? C14 C13 H13B 110.3 . . ? H13A C13 H13B 108.5 . . ? C13 C14 H14A 109.5 . . ? C13 C14 H14B 109.5 . . ? H14A C14 H14B 109.5 . . ? C13 C14 H14C 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? C16 C15 C20 118.2(8) . . ? C16 C15 P1 122.7(7) . . ? C20 C15 P1 119.0(7) . . ? C17 C16 C15 119.9(9) . . ? C17 C16 H16 120.1 . . ? C15 C16 H16 120.1 . . ? C16 C17 C18 121.9(9) . . ? C16 C17 H17 119.1 . . ? C18 C17 H17 119.1 . . ? C19 C18 C17 118.3(9) . . ? C19 C18 H18 120.8 . . ? C17 C18 H18 120.8 . . ? C20 C19 C18 120.7(10) . . ? C20 C19 H19 119.7 . . ? C18 C19 H19 119.7 . . ? C19 C20 C15 121.1(9) . . ? C19 C20 H20 119.5 . . ? C15 C20 H20 119.5 . . ? C22 C21 C26 118.5(8) . . ? C22 C21 P1 118.1(7) . . ? C26 C21 P1 123.2(7) . . ? C21 C22 C23 120.9(9) . . ? C21 C22 H22 119.5 . . ? C23 C22 H22 119.5 . . ? C22 C23 C24 119.7(9) . . ? C22 C23 H23 120.2 . . ? C24 C23 H23 120.2 . . ? C25 C24 C23 119.1(9) . . ? C25 C24 H24 120.4 . . ? C23 C24 H24 120.4 . . ? C24 C25 C26 121.3(9) . . ? C24 C25 H25 119.3 . . ? C26 C25 H25 119.3 . . ? C25 C26 C21 120.4(9) . . ? C25 C26 H26 119.8 . . ? C21 C26 H26 119.8 . . ? P2 C27 P1 123.9(5) . . ? P2 C27 H27A 106.4 . . ? P1 C27 H27A 106.4 . . ? P2 C27 H27B 106.4 . . ? P1 C27 H27B 106.4 . . ? H27A C27 H27B 106.4 . . ? C29 C28 C33 119.7(9) . . ? C29 C28 P2 121.8(7) . 1_655 ? C33 C28 P2 118.5(7) . 1_655 ? C30 C29 C28 119.3(10) . . ? C30 C29 H29 120.4 . . ? C28 C29 H29 120.4 . . ? C29 C30 C31 121.0(10) . . ? C29 C30 H30 119.5 . . ? C31 C30 H30 119.5 . . ? C32 C31 C30 119.4(10) . . ? C32 C31 H31 120.3 . . ? C30 C31 H31 120.3 . . ? C31 C32 C33 120.8(10) . . ? C31 C32 H32 119.6 . . ? C33 C32 H32 119.6 . . ? C32 C33 C28 119.8(9) . . ? C32 C33 H33 120.1 . . ? C28 C33 H33 120.1 . . ? C35 C34 C39 120.2(8) . . ? C35 C34 P2 121.6(7) . 4_665 ? C39 C34 P2 118.2(7) . 4_665 ? C34 C35 C36 119.8(8) . . ? C34 C35 H35 120.1 . . ? C36 C35 H35 120.1 . . ? C37 C36 C35 119.8(9) . . ? C37 C36 H36 120.1 . . ? C35 C36 H36 120.1 . . ? C38 C37 C36 120.6(9) . . ? C38 C37 H37 119.7 . . ? C36 C37 H37 119.7 . . ? C37 C38 C39 119.9(9) . . ? C37 C38 H38 120.0 . . ? C39 C38 H38 120.0 . . ? C38 C39 C34 119.7(8) . . ? C38 C39 H39 120.2 . . ? C34 C39 H39 120.2 . . ? F2 B1 F1 111.6(12) . . ? F2 B1 F3 109.4(10) . . ? F1 B1 F3 110.2(10) . . ? F2 B1 F4 107.6(10) . . ? F1 B1 F4 108.4(10) . . ? F3 B1 F4 109.7(10) . . ? Cl3 C40 Cl2 112.3(6) . . ? Cl3 C40 H40A 109.1 . . ? Cl2 C40 H40A 109.1 . . ? Cl3 C40 H40B 109.1 . . ? Cl2 C40 H40B 109.1 . . ? H40A C40 H40B 107.9 . . ? Cl5 C41 Cl4 111.1(6) . . ? Cl5 C41 H41A 109.4 . . ? Cl4 C41 H41A 109.4 . . ? Cl5 C41 H41B 109.4 . . ? Cl4 C41 H41B 109.4 . . ? H41A C41 H41B 108.0 . . ? C45 C46 H46A 109.5 . . ? C45 C46 H46B 109.5 . . ? H46A C46 H46B 109.5 . . ? C45 C46 H46C 109.5 . . ? H46A C46 H46C 109.5 . . ? H46B C46 H46C 109.5 . . ? C44 C45 C46 91.5(8) . . ? C44 C45 H45A 113.4 . . ? C46 C45 H45A 113.4 . . ? C44 C45 H45B 113.4 . . ? C46 C45 H45B 113.4 . . ? H45A C45 H45B 110.7 . . ? C45 C44 C43 95.3(8) . . ? C45 C44 H44A 112.7 . . ? C43 C44 H44A 112.7 . . ? C45 C44 H44B 112.7 . . ? C43 C44 H44B 112.7 . . ? H44A C44 H44B 110.2 . . ? C42A C43 C42 6.8 . . ? C42A C43 C44 100.4(6) . . ? C42 C43 C44 94.5(6) . . ? C42A C43 H43A 107.1 . . ? C42 C43 H43A 112.8 . . ? C44 C43 H43A 112.8 . . ? C42A C43 H43B 113.0 . . ? C42 C43 H43B 112.8 . . ? C44 C43 H43B 112.8 . . ? H43A C43 H43B 110.3 . . ? C42A C43 H42D 41.7 . . ? C42 C43 H42D 47.9 . . ? C44 C43 H42D 141.8 . . ? H43A C43 H42D 82.6 . . ? H43B C43 H42D 91.7 . . ? C42A C43 H42E 41.7 . . ? C42 C43 H42E 41.6 . . ? C44 C43 H42E 75.9 . . ? H43A C43 H42E 86.1 . . ? H43B C43 H42E 154.4 . . ? H42D C43 H42E 70.4 . . ? C42A C43 H42F 41.7 . . ? C42 C43 H42F 36.3 . . ? C44 C43 H42F 82.0 . . ? H43A C43 H42F 148.7 . . ? H43B C43 H42F 86.7 . . ? H42D C43 H42F 70.4 . . ? H42E C43 H42F 70.4 . . ? C43 C42 H42A 109.5 . . ? C43 C42 H42B 109.5 . . ? H42A C42 H42B 109.5 . . ? C43 C42 H42C 109.5 . . ? H42A C42 H42C 109.5 . . ? H42B C42 H42C 109.5 . . ? C43 C42 H42D 68.5 . . ? H42A C42 H42D 41.1 . . ? H42B C42 H42D 121.0 . . ? H42C C42 H42D 127.2 . . ? C43 C42 H42E 72.1 . . ? H42A C42 H42E 116.9 . . ? H42B C42 H42E 38.0 . . ? H42C C42 H42E 130.0 . . ? H42D C42 H42E 100.7 . . ? C43 C42 H42F 75.2 . . ? H42A C42 H42F 117.3 . . ? H42B C42 H42F 128.2 . . ? H42C C42 H42F 34.7 . . ? H42D C42 H42F 108.9 . . ? H42E C42 H42F 123.2 . . ? C43 C42A H42D 109.5 . . ? C43 C42A H42E 109.5 . . ? H42D C42A H42E 109.5 . . ? C43 C42A H42F 109.5 . . ? H42D C42A H42F 109.5 . . ? H42E C42A H42F 109.5 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C1 Ru1 P1 C15 21.3(4) . . . . ? C10 Ru1 P1 C15 -158.5(4) . . . . ? C8 Ru1 P1 C15 -141.2(4) . . . . ? C4 Ru1 P1 C15 4.2(6) . . . . ? C7 Ru1 P1 C15 -165.2(5) . . . . ? C2 Ru1 P1 C15 33.1(4) . . . . ? S1 Ru1 P1 C15 109.3(4) . . . . ? Cl1 Ru1 P1 C15 -62.6(3) . . . . ? C1 Ru1 P1 C21 139.2(5) . . . . ? C10 Ru1 P1 C21 -40.6(4) . . . . ? C8 Ru1 P1 C21 -23.3(5) . . . . ? C4 Ru1 P1 C21 122.1(6) . . . . ? C7 Ru1 P1 C21 -47.3(6) . . . . ? C2 Ru1 P1 C21 151.0(4) . . . . ? S1 Ru1 P1 C21 -132.8(4) . . . . ? Cl1 Ru1 P1 C21 55.3(4) . . . . ? C1 Ru1 P1 C27 -93.7(4) . . . . ? C10 Ru1 P1 C27 86.5(4) . . . . ? C8 Ru1 P1 C27 103.8(4) . . . . ? C4 Ru1 P1 C27 -110.8(5) . . . . ? C7 Ru1 P1 C27 79.9(5) . . . . ? C2 Ru1 P1 C27 -81.9(4) . . . . ? S1 Ru1 P1 C27 -5.7(3) . . . . ? Cl1 Ru1 P1 C27 -177.5(3) . . . . ? N1 P3 S1 Ru1 -49.7(4) . . . . ? O1 P3 S1 Ru1 72.8(3) . . . . ? O2 P3 S1 Ru1 -172.1(3) . . . . ? C1 Ru1 S1 P3 152.8(3) . . . . ? C10 Ru1 S1 P3 -11.4(3) . . . . ? C8 Ru1 S1 P3 -45.7(3) . . . . ? C4 Ru1 S1 P3 -143.3(3) . . . . ? C7 Ru1 S1 P3 -74.2(3) . . . . ? C2 Ru1 S1 P3 -172.6(3) . . . . ? Cl1 Ru1 S1 P3 128.6(4) . . . . ? P1 Ru1 S1 P3 71.20(14) . . . . ? O1 P3 N1 P2 -167.3(6) . . . . ? O2 P3 N1 P2 77.1(7) . . . . ? S1 P3 N1 P2 -44.8(7) . . . . ? C28 P2 N1 P3 -74.1(7) 1_455 . . . ? C34 P2 N1 P3 168.8(6) 4_466 . . . ? C27 P2 N1 P3 44.7(8) . . . . ? N1 P3 O1 C11 -35.7(8) . . . . ? O2 P3 O1 C11 80.5(8) . . . . ? S1 P3 O1 C11 -164.4(6) . . . . ? N1 P3 O2 C13 177.5(7) . . . . ? O1 P3 O2 C13 61.5(8) . . . . ? S1 P3 O2 C13 -53.9(8) . . . . ? C10 Ru1 C1 C2 162.5(11) . . . . ? C8 Ru1 C1 C2 -61.0(11) . . . . ? C4 Ru1 C1 C2 -29.1(5) . . . . ? C7 Ru1 C1 C2 -13.2(8) . . . . ? S1 Ru1 C1 C2 69.6(5) . . . . ? Cl1 Ru1 C1 C2 -114.4(5) . . . . ? P1 Ru1 C1 C2 161.8(5) . . . . ? Ru1 C1 C2 C4 53.4(8) . . . . ? Ru1 C1 C2 C3 -122.4(8) . . . . ? C1 Ru1 C2 C4 -130.9(9) . . . . ? C10 Ru1 C2 C4 61.9(11) . . . . ? C8 Ru1 C2 C4 22.4(7) . . . . ? C7 Ru1 C2 C4 39.4(6) . . . . ? S1 Ru1 C2 C4 123.3(6) . . . . ? Cl1 Ru1 C2 C4 -65.0(6) . . . . ? P1 Ru1 C2 C4 -151.0(5) . . . . ? C10 Ru1 C2 C1 -167.2(8) . . . . ? C8 Ru1 C2 C1 153.3(6) . . . . ? C4 Ru1 C2 C1 130.9(9) . . . . ? C7 Ru1 C2 C1 170.3(6) . . . . ? S1 Ru1 C2 C1 -105.8(5) . . . . ? Cl1 Ru1 C2 C1 65.9(5) . . . . ? P1 Ru1 C2 C1 -20.1(6) . . . . ? C1 Ru1 C2 C3 112.2(10) . . . . ? C10 Ru1 C2 C3 -55.0(13) . . . . ? C8 Ru1 C2 C3 -94.5(9) . . . . ? C4 Ru1 C2 C3 -116.9(11) . . . . ? C7 Ru1 C2 C3 -77.5(9) . . . . ? S1 Ru1 C2 C3 6.5(8) . . . . ? Cl1 Ru1 C2 C3 178.2(8) . . . . ? P1 Ru1 C2 C3 92.2(8) . . . . ? C1 C2 C4 C5 -166.6(9) . . . . ? C3 C2 C4 C5 9.0(14) . . . . ? Ru1 C2 C4 C5 -114.4(9) . . . . ? C1 C2 C4 Ru1 -52.2(7) . . . . ? C3 C2 C4 Ru1 123.4(9) . . . . ? C1 Ru1 C4 C2 29.7(6) . . . . ? C10 Ru1 C4 C2 -154.5(6) . . . . ? C8 Ru1 C4 C2 -162.6(6) . . . . ? C7 Ru1 C4 C2 -137.9(7) . . . . ? S1 Ru1 C4 C2 -55.0(6) . . . . ? Cl1 Ru1 C4 C2 115.3(6) . . . . ? P1 Ru1 C4 C2 48.5(8) . . . . ? C1 Ru1 C4 C5 151.1(9) . . . . ? C10 Ru1 C4 C5 -33.1(10) . . . . ? C8 Ru1 C4 C5 -41.2(8) . . . . ? C7 Ru1 C4 C5 -16.5(7) . . . . ? C2 Ru1 C4 C5 121.4(10) . . . . ? S1 Ru1 C4 C5 66.4(8) . . . . ? Cl1 Ru1 C4 C5 -123.3(8) . . . . ? P1 Ru1 C4 C5 169.9(6) . . . . ? C2 C4 C5 C6 131.0(10) . . . . ? Ru1 C4 C5 C6 41.2(10) . . . . ? C4 C5 C6 C7 -47.3(11) . . . . ? C5 C6 C7 C8 124.8(10) . . . . ? C5 C6 C7 Ru1 38.6(10) . . . . ? C1 Ru1 C7 C8 -148.9(6) . . . . ? C10 Ru1 C7 C8 32.4(6) . . . . ? C4 Ru1 C7 C8 -133.6(6) . . . . ? C2 Ru1 C7 C8 -156.7(6) . . . . ? S1 Ru1 C7 C8 127.3(6) . . . . ? Cl1 Ru1 C7 C8 -56.5(6) . . . . ? P1 Ru1 C7 C8 39.8(8) . . . . ? C1 Ru1 C7 C6 -28.5(10) . . . . ? C10 Ru1 C7 C6 152.8(9) . . . . ? C8 Ru1 C7 C6 120.4(10) . . . . ? C4 Ru1 C7 C6 -13.2(7) . . . . ? C2 Ru1 C7 C6 -36.3(8) . . . . ? S1 Ru1 C7 C6 -112.3(7) . . . . ? Cl1 Ru1 C7 C6 63.9(8) . . . . ? P1 Ru1 C7 C6 160.2(5) . . . . ? C6 C7 C8 C10 -169.9(9) . . . . ? Ru1 C7 C8 C10 -57.6(7) . . . . ? C6 C7 C8 C9 8.2(15) . . . . ? Ru1 C7 C8 C9 120.5(9) . . . . ? C6 C7 C8 Ru1 -112.3(9) . . . . ? C1 Ru1 C8 C7 71.6(11) . . . . ? C10 Ru1 C8 C7 -126.7(9) . . . . ? C4 Ru1 C8 C7 43.0(6) . . . . ? C2 Ru1 C8 C7 30.2(7) . . . . ? S1 Ru1 C8 C7 -56.0(6) . . . . ? Cl1 Ru1 C8 C7 125.0(6) . . . . ? P1 Ru1 C8 C7 -156.4(5) . . . . ? C1 Ru1 C8 C10 -161.7(8) . . . . ? C4 Ru1 C8 C10 169.7(6) . . . . ? C7 Ru1 C8 C10 126.7(9) . . . . ? C2 Ru1 C8 C10 156.9(6) . . . . ? S1 Ru1 C8 C10 70.7(6) . . . . ? Cl1 Ru1 C8 C10 -108.3(6) . . . . ? P1 Ru1 C8 C10 -29.7(6) . . . . ? C1 Ru1 C8 C9 -46.9(13) . . . . ? C10 Ru1 C8 C9 114.8(10) . . . . ? C4 Ru1 C8 C9 -75.5(8) . . . . ? C7 Ru1 C8 C9 -118.5(11) . . . . ? C2 Ru1 C8 C9 -88.3(9) . . . . ? S1 Ru1 C8 C9 -174.4(7) . . . . ? Cl1 Ru1 C8 C9 6.5(8) . . . . ? P1 Ru1 C8 C9 85.2(8) . . . . ? C7 C8 C10 Ru1 59.3(8) . . . . ? C9 C8 C10 Ru1 -118.8(9) . . . . ? C1 Ru1 C10 C8 152.4(12) . . . . ? C4 Ru1 C10 C8 -13.6(8) . . . . ? C7 Ru1 C10 C8 -31.1(6) . . . . ? C2 Ru1 C10 C8 -56.3(11) . . . . ? S1 Ru1 C10 C8 -115.2(5) . . . . ? Cl1 Ru1 C10 C8 71.0(5) . . . . ? P1 Ru1 C10 C8 153.1(6) . . . . ? P3 O1 C11 C12 175.3(7) . . . . ? P3 O2 C13 C14 -169.2(7) . . . . ? C21 P1 C15 C16 136.8(8) . . . . ? C27 P1 C15 C16 31.8(8) . . . . ? Ru1 P1 C15 C16 -91.3(8) . . . . ? C21 P1 C15 C20 -48.4(8) . . . . ? C27 P1 C15 C20 -153.4(7) . . . . ? Ru1 P1 C15 C20 83.5(7) . . . . ? C20 C15 C16 C17 -0.2(13) . . . . ? P1 C15 C16 C17 174.6(7) . . . . ? C15 C16 C17 C18 -1.7(15) . . . . ? C16 C17 C18 C19 2.1(15) . . . . ? C17 C18 C19 C20 -0.6(15) . . . . ? C18 C19 C20 C15 -1.3(14) . . . . ? C16 C15 C20 C19 1.7(13) . . . . ? P1 C15 C20 C19 -173.3(7) . . . . ? C15 P1 C21 C22 -65.3(8) . . . . ? C27 P1 C21 C22 37.8(8) . . . . ? Ru1 P1 C21 C22 169.8(6) . . . . ? C15 P1 C21 C26 109.1(8) . . . . ? C27 P1 C21 C26 -147.9(8) . . . . ? Ru1 P1 C21 C26 -15.9(10) . . . . ? C26 C21 C22 C23 3.9(14) . . . . ? P1 C21 C22 C23 178.5(7) . . . . ? C21 C22 C23 C24 -2.7(14) . . . . ? C22 C23 C24 C25 -0.4(15) . . . . ? C23 C24 C25 C26 2.3(15) . . . . ? C24 C25 C26 C21 -1.0(15) . . . . ? C22 C21 C26 C25 -2.1(14) . . . . ? P1 C21 C26 C25 -176.4(7) . . . . ? N1 P2 C27 P1 55.2(6) . . . . ? C28 P2 C27 P1 178.9(5) 1_455 . . . ? C34 P2 C27 P1 -65.4(6) 4_466 . . . ? C15 P1 C27 P2 164.5(5) . . . . ? C21 P1 C27 P2 63.6(6) . . . . ? Ru1 P1 C27 P2 -73.3(6) . . . . ? C33 C28 C29 C30 2.2(14) . . . . ? P2 C28 C29 C30 -179.6(7) 1_655 . . . ? C28 C29 C30 C31 -0.6(15) . . . . ? C29 C30 C31 C32 -0.1(15) . . . . ? C30 C31 C32 C33 -0.8(15) . . . . ? C31 C32 C33 C28 2.4(15) . . . . ? C29 C28 C33 C32 -3.1(14) . . . . ? P2 C28 C33 C32 178.6(7) 1_655 . . . ? C39 C34 C35 C36 0.4(14) . . . . ? P2 C34 C35 C36 177.5(8) 4_665 . . . ? C34 C35 C36 C37 0.1(15) . . . . ? C35 C36 C37 C38 -0.7(15) . . . . ? C36 C37 C38 C39 0.8(15) . . . . ? C37 C38 C39 C34 -0.2(14) . . . . ? C35 C34 C39 C38 -0.4(13) . . . . ? P2 C34 C39 C38 -177.5(7) 4_665 . . . ? C46 C45 C44 C43 -91.6(8) . . . . ? C45 C44 C43 C42A 112.4(8) . . . . ? C45 C44 C43 C42 108.9(8) . . . . ? _diffrn_measured_fraction_theta_max 0.962 _diffrn_reflns_theta_full 69.64 _diffrn_measured_fraction_theta_full 0.962 _refine_diff_density_max 2.040 _refine_diff_density_min -1.315 _refine_diff_density_rms 0.168 #==END