Supplementary Material (ESI) for Dalton Transactions This journal is © The Royal Society of Chemistry 2005 data_global _journal_name_full 'Dalton Trans.' _journal_coden_Cambridge 0222 loop_ _publ_author_name _publ_author_address 'James Wilton-Ely' ;Department of Chemistry, University College London, 20 Gordon Street, London WC1H 0AJ. UK ; 'Sanaz J. Honarkhah' ;Department of Chemistry, University College London, 20 Gordon Street, London WC1H 0AJ. UK ; 'A. Slawin' ;Department of Chemistry, University College London, 20 Gordon Street, London WC1H 0AJ. UK ; 'D. Tocher' ;Department of Chemistry, University College London, 20 Gordon Street, London WC1H 0AJ. UK ; 'Ming Wang' ;School of Chemistry, University of St. Andrews, St. Andrews, Fife KY16 9ST. UK ; _publ_contact_author_name 'Dr James Wilton-Ely' _publ_contact_author_address ; Department of Chemistry University College London 20 Gordon Street London WC1H 0AJ UNITED KINGDOM ; _publ_contact_author_email J.WILTON-ELY@UCL.AC.UK _publ_section_title ; Sigma-organyl complexes of ruthenium and osmium supported by mixed-donor ligands ; _publ_contact_author_fax '+44 (0)207 6797463' _publ_contact_author_phone '+44 (0)207 6791027' data_str4 _database_code_depnum_ccdc_archive 'CCDC 262800' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C50 H44 N2 O P2 Ru S' _chemical_formula_sum 'C50 H44 N2 O P2 Ru S' _chemical_formula_weight 883.94 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' N N 0.0061 0.0033 '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' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1)/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 22.696(4) _cell_length_b 17.373(3) _cell_length_c 23.941(5) _cell_angle_alpha 90.00 _cell_angle_beta 115.104(4) _cell_angle_gamma 90.00 _cell_volume 8548(3) _cell_formula_units_Z 8 _cell_measurement_temperature 125(2) _cell_measurement_reflns_used 168 _cell_measurement_theta_min 12 _cell_measurement_theta_max ? _exptl_crystal_description prism _exptl_crystal_colour yellow _exptl_crystal_size_max .1 _exptl_crystal_size_mid .05 _exptl_crystal_size_min .05 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.374 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3648 _exptl_absorpt_coefficient_mu 0.530 _exptl_absorpt_correction_type Multi-scan _exptl_absorpt_correction_T_min 0.656889 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 125(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 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean 0.9 _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 36848 _diffrn_reflns_av_R_equivalents 0.1120 _diffrn_reflns_av_sigmaI/netI 0.1354 _diffrn_reflns_limit_h_min -21 _diffrn_reflns_limit_h_max 25 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_theta_min 1.53 _diffrn_reflns_theta_max 23.59 _reflns_number_total 12288 _reflns_number_gt 6621 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SHELXTL' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _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^)+(0.0317P)^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 constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 12288 _refine_ls_number_parameters 1031 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1231 _refine_ls_R_factor_gt 0.0474 _refine_ls_wR_factor_ref 0.0937 _refine_ls_wR_factor_gt 0.0761 _refine_ls_goodness_of_fit_ref 0.899 _refine_ls_restrained_S_all 0.899 _refine_ls_shift/su_max 0.002 _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 0.45890(2) 0.05474(3) 0.25338(2) 0.01818(13) Uani 1 1 d . . . S1 S 0.33563(7) 0.06631(8) 0.22478(7) 0.0274(4) Uani 1 1 d . . . C1 C 0.3479(3) -0.0322(3) 0.2234(3) 0.0213(15) Uani 1 1 d . . . N2 N 0.3082(2) -0.0935(3) 0.2131(2) 0.0273(13) Uani 1 1 d . . . C3 C 0.3444(3) -0.1572(3) 0.2147(3) 0.0260(16) Uani 1 1 d . . . H3A H 0.3293 -0.2089 0.2086 0.031 Uiso 1 1 calc R . . C4 C 0.4042(3) -0.1345(3) 0.2262(3) 0.0243(15) Uani 1 1 d . . . H4A H 0.4388 -0.1672 0.2288 0.029 Uiso 1 1 calc R . . N5 N 0.4081(2) -0.0541(2) 0.23388(19) 0.0178(10) Uani 1 1 d . . . C6 C 0.2410(3) -0.0907(4) 0.2030(4) 0.055(2) Uani 1 1 d . . . H6A H 0.2324 -0.0418 0.2186 0.083 Uiso 1 1 calc R . . H6B H 0.2319 -0.1334 0.2249 0.083 Uiso 1 1 calc R . . H6C H 0.2130 -0.0949 0.1588 0.083 Uiso 1 1 calc R . . P1 P 0.48086(7) 0.04763(8) 0.35967(7) 0.0197(4) Uani 1 1 d . . . C7 C 0.4387(3) -0.0308(3) 0.3773(3) 0.0232(15) Uani 1 1 d . . . C8 C 0.3877(3) -0.0197(3) 0.3935(3) 0.0318(17) Uani 1 1 d . . . H8A H 0.3769 0.0309 0.4010 0.038 Uiso 1 1 calc R . . C9 C 0.3523(3) -0.0822(4) 0.3990(3) 0.0419(19) Uani 1 1 d . . . H9A H 0.3179 -0.0746 0.4110 0.050 Uiso 1 1 calc R . . C10 C 0.3675(4) -0.1559(3) 0.3868(3) 0.0420(19) Uani 1 1 d . . . H10A H 0.3430 -0.1987 0.3899 0.050 Uiso 1 1 calc R . . C11 C 0.4176(3) -0.1669(3) 0.3705(3) 0.0347(18) Uani 1 1 d . . . H11A H 0.4278 -0.2176 0.3627 0.042 Uiso 1 1 calc R . . C12 C 0.4532(3) -0.1068(3) 0.3651(3) 0.0266(16) Uani 1 1 d . . . H12A H 0.4876 -0.1156 0.3533 0.032 Uiso 1 1 calc R . . C13 C 0.4604(3) 0.1329(3) 0.3939(3) 0.0226(15) Uani 1 1 d . . . C14 C 0.4893(3) 0.1455(3) 0.4568(3) 0.0328(17) Uani 1 1 d . . . H14A H 0.5215 0.1109 0.4833 0.039 Uiso 1 1 calc R . . C15 C 0.4710(3) 0.2093(3) 0.4814(3) 0.0413(19) Uani 1 1 d . . . H15A H 0.4907 0.2174 0.5247 0.050 Uiso 1 1 calc R . . C16 C 0.4252(3) 0.2605(3) 0.4443(3) 0.0359(18) Uani 1 1 d . . . H16A H 0.4137 0.3040 0.4616 0.043 Uiso 1 1 calc R . . C17 C 0.3960(3) 0.2480(3) 0.3816(3) 0.0349(18) Uani 1 1 d . . . H17A H 0.3639 0.2829 0.3555 0.042 Uiso 1 1 calc R . . C18 C 0.4134(3) 0.1840(3) 0.3561(3) 0.0266(15) Uani 1 1 d . . . H18A H 0.3930 0.1756 0.3128 0.032 Uiso 1 1 calc R . . C19 C 0.5661(3) 0.0331(3) 0.4123(3) 0.0216(15) Uani 1 1 d . . . C20 C 0.6101(3) 0.0881(4) 0.4114(3) 0.0394(18) Uani 1 1 d . . . H20A H 0.5954 0.1330 0.3867 0.047 Uiso 1 1 calc R . . C21 C 0.6776(4) 0.0759(5) 0.4483(3) 0.055(2) Uani 1 1 d . . . H21A H 0.7084 0.1126 0.4480 0.066 Uiso 1 1 calc R . . C22 C 0.6985(4) 0.0105(5) 0.4849(3) 0.054(2) Uani 1 1 d . . . H22A H 0.7436 0.0019 0.5088 0.064 Uiso 1 1 calc R . . C23 C 0.6544(4) -0.0409(4) 0.4863(3) 0.051(2) Uani 1 1 d . . . H23A H 0.6688 -0.0848 0.5122 0.061 Uiso 1 1 calc R . . C24 C 0.5891(3) -0.0301(3) 0.4506(3) 0.0361(18) Uani 1 1 d . . . H24A H 0.5590 -0.0669 0.4522 0.043 Uiso 1 1 calc R . . P2 P 0.43956(7) 0.06101(8) 0.14858(7) 0.0230(4) Uani 1 1 d . . . C25 C 0.3829(3) 0.1340(3) 0.0994(3) 0.0208(15) Uani 1 1 d . . . C26 C 0.3813(3) 0.2061(3) 0.1252(3) 0.0348(17) Uani 1 1 d . . . H26A H 0.4055 0.2144 0.1682 0.042 Uiso 1 1 calc R . . C27 C 0.3439(3) 0.2659(3) 0.0875(3) 0.0394(18) Uani 1 1 d . . . H27A H 0.3425 0.3145 0.1052 0.047 Uiso 1 1 calc R . . C28 C 0.3090(3) 0.2548(3) 0.0249(3) 0.0320(17) Uani 1 1 d . . . H28A H 0.2842 0.2957 -0.0006 0.038 Uiso 1 1 calc R . . C29 C 0.3106(3) 0.1836(3) -0.0005(3) 0.0308(16) Uani 1 1 d . . . H29A H 0.2866 0.1753 -0.0435 0.037 Uiso 1 1 calc R . . C30 C 0.3472(3) 0.1246(3) 0.0370(3) 0.0293(16) Uani 1 1 d . . . H30A H 0.3476 0.0760 0.0190 0.035 Uiso 1 1 calc R . . C31 C 0.4075(3) -0.0304(3) 0.1080(3) 0.0274(16) Uani 1 1 d . . . C32 C 0.3428(3) -0.0475(3) 0.0858(3) 0.0368(17) Uani 1 1 d . . . H32A H 0.3132 -0.0096 0.0871 0.044 Uiso 1 1 calc R . . C33 C 0.3197(4) -0.1206(4) 0.0613(3) 0.051(2) Uani 1 1 d . . . H33A H 0.2746 -0.1324 0.0451 0.061 Uiso 1 1 calc R . . C34 C 0.3635(4) -0.1746(4) 0.0611(3) 0.048(2) Uani 1 1 d . . . H34A H 0.3479 -0.2238 0.0439 0.057 Uiso 1 1 calc R . . C35 C 0.4299(4) -0.1603(4) 0.0851(3) 0.046(2) Uani 1 1 d . . . H35A H 0.4596 -0.1993 0.0859 0.055 Uiso 1 1 calc R . . C36 C 0.4516(3) -0.0872(3) 0.1080(3) 0.0317(17) Uani 1 1 d . . . H36A H 0.4966 -0.0755 0.1239 0.038 Uiso 1 1 calc R . . C37 C 0.5083(3) 0.0818(3) 0.1295(3) 0.0266(16) Uani 1 1 d . . . C38 C 0.5020(3) 0.0756(3) 0.0694(3) 0.0394(18) Uani 1 1 d . . . H38A H 0.4630 0.0547 0.0387 0.047 Uiso 1 1 calc R . . C39 C 0.5498(4) 0.0985(3) 0.0531(4) 0.043(2) Uani 1 1 d . . . H39A H 0.5443 0.0930 0.0117 0.052 Uiso 1 1 calc R . . C40 C 0.6059(4) 0.1294(3) 0.0966(4) 0.052(2) Uani 1 1 d . . . H40A H 0.6385 0.1472 0.0847 0.062 Uiso 1 1 calc R . . C41 C 0.6159(4) 0.1352(3) 0.1581(4) 0.046(2) Uani 1 1 d . . . H41A H 0.6558 0.1544 0.1887 0.055 Uiso 1 1 calc R . . C42 C 0.5659(3) 0.1120(3) 0.1736(3) 0.0323(17) Uani 1 1 d . . . H42A H 0.5713 0.1171 0.2150 0.039 Uiso 1 1 calc R . . C43 C 0.5491(3) 0.0071(3) 0.2759(3) 0.0225(14) Uani 1 1 d . . . H43A H 0.5851 0.0407 0.2956 0.027 Uiso 1 1 calc R . . C44 C 0.5638(3) -0.0639(3) 0.2666(3) 0.0227(14) Uani 1 1 d . . . H44A H 0.5281 -0.0976 0.2462 0.027 Uiso 1 1 calc R . . C45 C 0.6294(3) -0.0970(3) 0.2844(3) 0.0268(16) Uani 1 1 d . . . C46 C 0.6366(3) -0.1699(3) 0.2634(3) 0.0239(15) Uani 1 1 d . . . H46A H 0.5989 -0.1980 0.2378 0.029 Uiso 1 1 calc R . . C47 C 0.6977(3) -0.2024(3) 0.2790(3) 0.0290(16) Uani 1 1 d . . . H47A H 0.7005 -0.2529 0.2650 0.035 Uiso 1 1 calc R . . C48 C 0.7535(3) -0.1637(3) 0.3138(3) 0.0283(16) Uani 1 1 d . . . C49 C 0.7469(3) -0.0922(3) 0.3368(3) 0.0352(17) Uani 1 1 d . . . H49A H 0.7848 -0.0649 0.3632 0.042 Uiso 1 1 calc R . . C50 C 0.6866(3) -0.0603(3) 0.3220(3) 0.0332(16) Uani 1 1 d . . . H50A H 0.6841 -0.0112 0.3382 0.040 Uiso 1 1 calc R . . C51 C 0.8199(3) -0.1965(4) 0.3273(3) 0.046(2) Uani 1 1 d . . . H51A H 0.8273 -0.2426 0.3530 0.069 Uiso 1 1 calc R . . H51B H 0.8534 -0.1581 0.3491 0.069 Uiso 1 1 calc R . . H51C H 0.8219 -0.2102 0.2884 0.069 Uiso 1 1 calc R . . C52 C 0.4924(3) 0.1510(3) 0.2683(3) 0.0244(15) Uani 1 1 d . . . O52 O 0.5162(2) 0.2126(2) 0.28009(19) 0.0365(12) Uani 1 1 d . . . Ru61 Ru -0.00273(2) -0.05568(3) 0.22619(2) 0.02047(13) Uani 1 1 d . . . S61 S 0.07243(8) -0.07303(8) 0.17053(8) 0.0291(4) Uani 1 1 d . . . C61 C 0.0679(3) 0.0264(3) 0.1783(3) 0.0258(15) Uani 1 1 d . . . N62 N 0.0934(2) 0.0860(3) 0.1587(2) 0.0313(14) Uani 1 1 d . . . C63 C 0.0738(3) 0.1510(3) 0.1780(3) 0.0405(19) Uani 1 1 d . . . H63A H 0.0843 0.2023 0.1720 0.049 Uiso 1 1 calc R . . C64 C 0.0371(3) 0.1297(3) 0.2070(3) 0.0361(18) Uani 1 1 d . . . H64A H 0.0166 0.1636 0.2244 0.043 Uiso 1 1 calc R . . N65 N 0.0339(2) 0.0505(2) 0.2074(2) 0.0222(11) Uani 1 1 d . . . C66 C 0.1322(3) 0.0796(3) 0.1246(3) 0.047(2) Uani 1 1 d . . . H66A H 0.1118 0.1091 0.0862 0.070 Uiso 1 1 calc R . . H66B H 0.1354 0.0254 0.1149 0.070 Uiso 1 1 calc R . . H66C H 0.1759 0.1000 0.1494 0.070 Uiso 1 1 calc R . . P61 P 0.08479(7) -0.05715(9) 0.32554(7) 0.0242(4) Uani 1 1 d . . . C67 C 0.1396(3) 0.0246(3) 0.3393(3) 0.0254(16) Uani 1 1 d . . . C68 C 0.1923(3) 0.0196(3) 0.3250(3) 0.0309(16) Uani 1 1 d . . . H68A H 0.2025 -0.0284 0.3123 0.037 Uiso 1 1 calc R . . C69 C 0.2305(3) 0.0831(3) 0.3288(3) 0.0374(18) Uani 1 1 d . . . H69A H 0.2656 0.0789 0.3173 0.045 Uiso 1 1 calc R . . C70 C 0.2175(3) 0.1534(3) 0.3494(3) 0.0353(18) Uani 1 1 d . . . H70A H 0.2453 0.1962 0.3546 0.042 Uiso 1 1 calc R . . C71 C 0.1642(3) 0.1600(3) 0.3621(3) 0.0374(18) Uani 1 1 d . . . H71A H 0.1544 0.2083 0.3748 0.045 Uiso 1 1 calc R . . C72 C 0.1246(3) 0.0974(3) 0.3567(3) 0.0268(16) Uani 1 1 d . . . H72A H 0.0872 0.1031 0.3646 0.032 Uiso 1 1 calc R . . C73 C 0.1404(3) -0.1408(3) 0.3452(3) 0.0242(15) Uani 1 1 d . . . C74 C 0.1862(3) -0.1507(4) 0.4040(3) 0.0412(18) Uani 1 1 d . . . H74A H 0.1909 -0.1126 0.4341 0.049 Uiso 1 1 calc R . . C75 C 0.2258(3) -0.2146(4) 0.4211(3) 0.048(2) Uani 1 1 d . . . H75A H 0.2574 -0.2200 0.4625 0.058 Uiso 1 1 calc R . . C76 C 0.2200(3) -0.2704(4) 0.3787(4) 0.0405(19) Uani 1 1 d . . . H76A H 0.2475 -0.3144 0.3903 0.049 Uiso 1 1 calc R . . C77 C 0.1743(3) -0.2619(3) 0.3197(4) 0.048(2) Uani 1 1 d . . . H77A H 0.1696 -0.3006 0.2900 0.058 Uiso 1 1 calc R . . C78 C 0.1345(3) -0.1971(3) 0.3023(3) 0.0391(18) Uani 1 1 d . . . H78A H 0.1031 -0.1916 0.2609 0.047 Uiso 1 1 calc R . . C79 C 0.0665(3) -0.0605(4) 0.3937(3) 0.0282(15) Uani 1 1 d . . . C80 C 0.0193(3) -0.1139(3) 0.3920(3) 0.0378(18) Uani 1 1 d . . . H80A H -0.0051 -0.1421 0.3554 0.045 Uiso 1 1 calc R . . C81 C 0.0086(3) -0.1252(4) 0.4447(4) 0.049(2) Uani 1 1 d . . . H81A H -0.0234 -0.1613 0.4434 0.059 Uiso 1 1 calc R . . C82 C 0.0426(3) -0.0858(4) 0.4976(4) 0.051(2) Uani 1 1 d . . . H82A H 0.0353 -0.0951 0.5333 0.062 Uiso 1 1 calc R . . C83 C 0.0880(3) -0.0321(4) 0.4990(3) 0.053(2) Uani 1 1 d . . . H83A H 0.1114 -0.0031 0.5354 0.063 Uiso 1 1 calc R . . C84 C 0.0996(3) -0.0204(4) 0.4472(3) 0.0391(18) Uani 1 1 d . . . H84A H 0.1313 0.0164 0.4490 0.047 Uiso 1 1 calc R . . P62 P -0.09102(7) -0.05078(9) 0.12707(7) 0.0207(4) Uani 1 1 d . . . C85 C -0.1031(3) -0.1338(3) 0.0749(3) 0.0233(15) Uani 1 1 d . . . C86 C -0.0584(3) -0.1940(3) 0.0909(3) 0.0355(18) Uani 1 1 d . . . H86A H -0.0201 -0.1921 0.1285 0.043 Uiso 1 1 calc R . . C87 C -0.0700(4) -0.2571(3) 0.0513(4) 0.0422(19) Uani 1 1 d . . . H87A H -0.0396 -0.2983 0.0626 0.051 Uiso 1 1 calc R . . C88 C -0.1243(4) -0.2603(4) -0.0032(3) 0.0410(19) Uani 1 1 d . . . H88A H -0.1320 -0.3038 -0.0295 0.049 Uiso 1 1 calc R . . C89 C -0.1679(3) -0.1999(4) -0.0201(3) 0.0406(19) Uani 1 1 d . . . H89A H -0.2052 -0.2013 -0.0585 0.049 Uiso 1 1 calc R . . C90 C -0.1578(3) -0.1370(3) 0.0189(3) 0.0302(16) Uani 1 1 d . . . H90A H -0.1885 -0.0961 0.0072 0.036 Uiso 1 1 calc R . . C91 C -0.0885(3) 0.0314(3) 0.0809(3) 0.0194(15) Uani 1 1 d . . . C92 C -0.0698(3) 0.0240(3) 0.0323(3) 0.0293(16) Uani 1 1 d . . . H92A H -0.0618 -0.0257 0.0204 0.035 Uiso 1 1 calc R . . C93 C -0.0627(3) 0.0882(4) 0.0012(3) 0.0411(18) Uani 1 1 d . . . H93A H -0.0492 0.0826 -0.0311 0.049 Uiso 1 1 calc R . . C94 C -0.0754(3) 0.1608(4) 0.0179(3) 0.0446(19) Uani 1 1 d . . . H94A H -0.0716 0.2050 -0.0037 0.053 Uiso 1 1 calc R . . C95 C -0.0935(3) 0.1688(3) 0.0655(3) 0.0376(18) Uani 1 1 d . . . H95A H -0.1016 0.2187 0.0770 0.045 Uiso 1 1 calc R . . C96 C -0.1001(3) 0.1053(3) 0.0967(3) 0.0280(16) Uani 1 1 d . . . H96A H -0.1127 0.1119 0.1295 0.034 Uiso 1 1 calc R . . C97 C -0.1718(3) -0.0455(3) 0.1266(3) 0.0243(14) Uani 1 1 d . . . C98 C -0.2209(3) 0.0027(3) 0.0872(3) 0.0279(16) Uani 1 1 d . . . H98A H -0.2126 0.0355 0.0596 0.034 Uiso 1 1 calc R . . C99 C -0.2820(3) 0.0036(3) 0.0878(3) 0.0340(17) Uani 1 1 d . . . H99A H -0.3149 0.0366 0.0604 0.041 Uiso 1 1 calc R . . C100 C -0.2952(3) -0.0432(4) 0.1279(3) 0.0394(17) Uani 1 1 d . . . H10B H -0.3363 -0.0411 0.1295 0.047 Uiso 1 1 calc R . . C101 C -0.2478(3) -0.0926(4) 0.1654(3) 0.0373(18) Uani 1 1 d . . . H10C H -0.2571 -0.1262 0.1919 0.045 Uiso 1 1 calc R . . C102 C -0.1868(3) -0.0945(3) 0.1655(3) 0.0294(16) Uani 1 1 d . . . H10D H -0.1548 -0.1292 0.1920 0.035 Uiso 1 1 calc R . . C103 C -0.0595(3) -0.0062(3) 0.2655(3) 0.0235(15) Uani 1 1 d . . . H10E H -0.0880 -0.0397 0.2736 0.028 Uiso 1 1 calc R . . C104 C -0.0602(3) 0.0666(3) 0.2803(3) 0.0287(15) Uani 1 1 d . . . H10F H -0.0320 0.0999 0.2714 0.034 Uiso 1 1 calc R . . C105 C -0.0994(3) 0.1028(3) 0.3092(3) 0.0273(16) Uani 1 1 d . . . C106 C -0.0841(3) 0.1785(3) 0.3329(3) 0.0388(18) Uani 1 1 d . . . H10G H -0.0493 0.2052 0.3293 0.047 Uiso 1 1 calc R . . C107 C -0.1185(3) 0.2143(3) 0.3609(3) 0.0350(17) Uani 1 1 d . . . H10H H -0.1062 0.2647 0.3769 0.042 Uiso 1 1 calc R . . C108 C -0.1701(3) 0.1794(3) 0.3665(3) 0.0332(17) Uani 1 1 d . . . C109 C -0.1882(3) 0.1058(3) 0.3399(3) 0.0385(18) Uani 1 1 d . . . H10I H -0.2251 0.0809 0.3407 0.046 Uiso 1 1 calc R . . C110 C -0.1526(3) 0.0694(3) 0.3126(3) 0.0329(17) Uani 1 1 d . . . H11B H -0.1655 0.0194 0.2957 0.039 Uiso 1 1 calc R . . C111 C -0.2057(3) 0.2163(3) 0.4009(3) 0.0439(19) Uani 1 1 d . . . H11C H -0.1855 0.2000 0.4442 0.066 Uiso 1 1 calc R . . H11D H -0.2514 0.2003 0.3821 0.066 Uiso 1 1 calc R . . H11E H -0.2031 0.2724 0.3987 0.066 Uiso 1 1 calc R . . C112 C -0.0282(3) -0.1515(3) 0.2369(3) 0.0273(16) Uani 1 1 d . . . O112 O -0.0462(2) -0.2116(2) 0.2441(2) 0.0543(14) Uani 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 0.0242(3) 0.0123(2) 0.0215(3) -0.0015(2) 0.0131(2) -0.0016(3) S1 0.0287(10) 0.0188(8) 0.0353(10) -0.0030(8) 0.0143(8) 0.0018(8) C1 0.025(4) 0.021(3) 0.021(4) 0.000(3) 0.013(3) 0.004(3) N2 0.023(3) 0.024(3) 0.037(4) -0.009(2) 0.014(3) -0.013(3) C3 0.032(4) 0.012(3) 0.037(4) -0.008(3) 0.018(4) -0.006(3) C4 0.035(4) 0.015(3) 0.024(4) 0.000(3) 0.013(3) 0.010(3) N5 0.027(3) 0.013(2) 0.016(3) 0.000(2) 0.011(2) -0.003(3) C6 0.035(5) 0.042(4) 0.099(7) -0.018(4) 0.039(5) -0.019(4) P1 0.0228(9) 0.0162(8) 0.0208(9) 0.0004(8) 0.0098(7) 0.0004(8) C7 0.029(4) 0.021(3) 0.018(4) 0.002(3) 0.010(3) -0.006(3) C8 0.030(4) 0.028(3) 0.042(5) 0.005(3) 0.020(4) 0.000(3) C9 0.037(5) 0.049(5) 0.048(5) 0.008(4) 0.026(4) -0.015(4) C10 0.060(6) 0.019(4) 0.044(5) 0.003(3) 0.019(4) -0.021(4) C11 0.054(5) 0.023(4) 0.025(4) -0.001(3) 0.015(4) -0.008(4) C12 0.028(4) 0.029(4) 0.020(4) 0.000(3) 0.008(3) -0.001(3) C13 0.029(4) 0.009(3) 0.036(5) 0.008(3) 0.020(4) 0.004(3) C14 0.053(5) 0.022(3) 0.021(4) 0.007(3) 0.014(4) 0.008(3) C15 0.074(6) 0.025(4) 0.022(4) -0.006(3) 0.017(4) 0.003(4) C16 0.059(5) 0.022(4) 0.036(5) -0.003(3) 0.029(4) 0.005(4) C17 0.042(5) 0.028(4) 0.038(5) -0.007(3) 0.021(4) 0.011(3) C18 0.034(4) 0.027(4) 0.017(4) -0.003(3) 0.009(3) 0.001(3) C19 0.030(4) 0.016(3) 0.018(4) -0.009(3) 0.010(3) -0.005(3) C20 0.030(4) 0.059(5) 0.025(4) -0.009(4) 0.009(4) -0.003(4) C21 0.041(5) 0.081(6) 0.042(5) -0.025(5) 0.018(4) -0.032(5) C22 0.029(5) 0.078(6) 0.049(6) -0.017(5) 0.012(4) 0.015(5) C23 0.043(5) 0.037(5) 0.057(6) -0.008(4) 0.006(4) 0.018(4) C24 0.029(4) 0.033(4) 0.038(5) -0.010(3) 0.006(4) 0.006(3) P2 0.0341(10) 0.0157(8) 0.0237(10) -0.0014(8) 0.0165(8) -0.0014(8) C25 0.030(4) 0.013(3) 0.018(4) 0.001(3) 0.010(3) -0.003(3) C26 0.056(5) 0.029(4) 0.016(4) 0.003(3) 0.012(4) 0.001(4) C27 0.053(5) 0.027(4) 0.037(5) -0.006(3) 0.017(4) 0.000(4) C28 0.034(4) 0.026(4) 0.034(5) 0.011(3) 0.012(4) -0.002(3) C29 0.028(4) 0.042(4) 0.017(4) -0.005(3) 0.005(3) -0.011(3) C30 0.037(4) 0.017(3) 0.034(5) -0.002(3) 0.016(4) -0.007(3) C31 0.044(5) 0.021(4) 0.022(4) 0.000(3) 0.017(4) -0.008(3) C32 0.054(5) 0.026(4) 0.030(4) 0.006(3) 0.017(4) -0.015(4) C33 0.067(6) 0.036(4) 0.036(5) 0.015(4) 0.009(4) -0.009(4) C34 0.086(7) 0.031(4) 0.018(4) -0.007(3) 0.014(4) -0.024(5) C35 0.081(7) 0.032(4) 0.029(5) -0.002(3) 0.028(5) 0.000(4) C36 0.052(5) 0.024(3) 0.027(4) 0.000(3) 0.024(4) 0.001(3) C37 0.038(4) 0.020(3) 0.029(4) 0.002(3) 0.022(4) 0.006(3) C38 0.049(5) 0.034(4) 0.044(5) 0.005(3) 0.028(4) 0.003(3) C39 0.063(6) 0.030(4) 0.059(6) 0.002(4) 0.047(5) 0.005(4) C40 0.080(7) 0.021(4) 0.093(8) 0.007(4) 0.073(6) 0.008(4) C41 0.056(5) 0.017(4) 0.081(7) 0.005(4) 0.046(5) 0.002(3) C42 0.041(5) 0.015(3) 0.050(5) -0.001(3) 0.027(4) 0.003(3) C43 0.026(4) 0.021(3) 0.019(4) -0.002(3) 0.009(3) 0.000(3) C44 0.022(4) 0.024(4) 0.025(4) -0.001(3) 0.013(3) -0.003(3) C45 0.040(5) 0.019(3) 0.026(4) 0.004(3) 0.018(4) -0.001(3) C46 0.031(4) 0.020(3) 0.023(4) 0.000(3) 0.013(3) 0.000(3) C47 0.027(4) 0.030(4) 0.033(4) -0.005(3) 0.015(3) 0.000(3) C48 0.025(4) 0.031(4) 0.031(4) 0.007(3) 0.015(4) 0.005(3) C49 0.021(4) 0.028(4) 0.046(5) 0.003(3) 0.004(4) 0.002(3) C50 0.023(4) 0.020(3) 0.053(5) 0.001(4) 0.013(3) 0.000(4) C51 0.044(5) 0.054(4) 0.042(5) 0.013(4) 0.019(4) 0.020(4) C52 0.030(4) 0.026(3) 0.025(4) -0.008(3) 0.019(3) -0.012(3) O52 0.049(3) 0.023(2) 0.040(3) -0.007(2) 0.021(3) -0.015(2) Ru61 0.0233(3) 0.0133(2) 0.0246(3) 0.0016(3) 0.0100(2) -0.0004(3) S61 0.0317(10) 0.0219(9) 0.0380(11) -0.0004(7) 0.0191(9) 0.0003(7) C61 0.025(4) 0.021(3) 0.027(4) -0.006(3) 0.007(3) -0.003(3) N62 0.036(4) 0.029(3) 0.032(4) 0.005(3) 0.018(3) -0.011(3) C63 0.061(5) 0.017(4) 0.052(5) 0.001(3) 0.032(4) -0.011(4) C64 0.044(5) 0.021(4) 0.042(5) -0.004(3) 0.018(4) -0.001(3) N65 0.029(3) 0.011(3) 0.027(3) -0.004(2) 0.011(2) -0.007(3) C66 0.061(5) 0.046(4) 0.051(5) 0.006(4) 0.041(4) -0.009(4) P61 0.0237(9) 0.0232(8) 0.0244(10) 0.0004(9) 0.0090(8) -0.0016(9) C67 0.021(4) 0.024(3) 0.028(4) 0.003(3) 0.007(3) 0.004(3) C68 0.041(5) 0.019(3) 0.033(4) -0.003(3) 0.016(4) -0.003(3) C69 0.038(5) 0.039(4) 0.044(5) -0.001(3) 0.026(4) -0.001(4) C70 0.037(5) 0.019(4) 0.043(5) -0.002(3) 0.010(4) -0.018(3) C71 0.039(5) 0.021(4) 0.044(5) -0.007(3) 0.010(4) 0.000(3) C72 0.015(4) 0.030(4) 0.032(4) -0.001(3) 0.007(3) 0.006(3) C73 0.015(4) 0.023(3) 0.029(4) 0.009(3) 0.004(3) 0.000(3) C74 0.040(5) 0.035(4) 0.034(5) 0.002(3) 0.002(4) 0.013(4) C75 0.031(5) 0.048(5) 0.044(6) 0.015(4) -0.004(4) -0.002(4) C76 0.021(4) 0.023(4) 0.062(6) 0.012(4) 0.003(4) 0.001(3) C77 0.050(5) 0.023(4) 0.064(6) 0.003(4) 0.017(5) 0.015(4) C78 0.044(5) 0.035(4) 0.021(4) 0.003(3) -0.003(4) 0.018(4) C79 0.016(3) 0.037(4) 0.031(4) 0.007(4) 0.009(3) 0.001(3) C80 0.035(5) 0.045(4) 0.032(5) 0.006(3) 0.013(4) -0.009(4) C81 0.038(5) 0.070(5) 0.043(6) 0.015(4) 0.020(4) -0.009(4) C82 0.041(5) 0.080(6) 0.039(5) 0.030(4) 0.023(4) 0.014(4) C83 0.048(5) 0.079(6) 0.028(5) 0.005(4) 0.014(4) 0.003(4) C84 0.036(4) 0.050(4) 0.038(5) 0.001(4) 0.022(4) -0.001(4) P62 0.0224(9) 0.0180(8) 0.0234(9) 0.0016(8) 0.0111(8) 0.0012(8) C85 0.027(4) 0.022(3) 0.025(4) 0.001(3) 0.015(3) -0.003(3) C86 0.040(5) 0.025(4) 0.044(5) -0.005(3) 0.020(4) -0.002(3) C87 0.054(5) 0.020(4) 0.058(6) -0.010(4) 0.029(5) -0.001(4) C88 0.058(6) 0.025(4) 0.048(6) -0.015(4) 0.030(5) -0.012(4) C89 0.044(5) 0.055(5) 0.033(5) -0.023(4) 0.026(4) -0.024(4) C90 0.027(4) 0.042(4) 0.029(4) -0.007(3) 0.019(4) -0.002(3) C91 0.017(4) 0.019(3) 0.018(4) 0.009(3) 0.004(3) 0.002(3) C92 0.040(4) 0.023(3) 0.029(4) 0.001(3) 0.019(4) 0.001(3) C93 0.054(5) 0.045(4) 0.031(5) -0.003(4) 0.024(4) -0.011(4) C94 0.054(5) 0.037(4) 0.043(5) 0.016(4) 0.020(4) 0.002(4) C95 0.056(5) 0.018(4) 0.038(5) 0.008(3) 0.019(4) 0.013(3) C96 0.041(4) 0.024(4) 0.023(4) 0.005(3) 0.017(3) 0.006(3) C97 0.025(4) 0.025(3) 0.026(4) -0.011(3) 0.014(3) -0.007(3) C98 0.033(4) 0.020(3) 0.035(4) -0.001(3) 0.019(4) 0.001(3) C99 0.026(4) 0.036(4) 0.042(5) -0.009(3) 0.015(4) 0.004(3) C100 0.027(4) 0.055(5) 0.039(5) -0.013(4) 0.016(4) 0.001(4) C101 0.036(5) 0.056(4) 0.022(4) 0.000(4) 0.014(4) -0.018(4) C102 0.026(4) 0.030(3) 0.031(4) 0.002(3) 0.010(3) -0.003(3) C103 0.028(4) 0.020(3) 0.025(4) 0.004(3) 0.014(3) -0.006(3) C104 0.034(4) 0.029(4) 0.027(4) 0.002(3) 0.016(3) -0.012(3) C105 0.032(4) 0.026(4) 0.030(4) 0.001(3) 0.019(4) 0.000(3) C106 0.052(5) 0.026(4) 0.048(5) -0.004(3) 0.031(4) -0.014(3) C107 0.047(5) 0.026(4) 0.040(5) -0.014(3) 0.027(4) -0.012(3) C108 0.035(5) 0.028(4) 0.036(5) 0.002(3) 0.015(4) 0.004(3) C109 0.042(5) 0.030(4) 0.050(5) 0.003(3) 0.026(4) -0.006(3) C110 0.036(4) 0.021(4) 0.051(5) -0.004(3) 0.028(4) -0.003(3) C111 0.057(5) 0.041(4) 0.040(5) 0.003(3) 0.027(4) 0.002(4) C112 0.030(4) 0.017(3) 0.028(4) -0.002(3) 0.005(3) -0.006(3) O112 0.058(4) 0.025(3) 0.063(4) 0.016(2) 0.010(3) -0.012(2) _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 C52 1.808(6) . ? Ru1 C43 2.058(6) . ? Ru1 N5 2.159(4) . ? Ru1 P2 2.3591(16) . ? Ru1 P1 2.3796(16) . ? Ru1 S1 2.5907(16) . ? S1 C1 1.737(5) . ? C1 N5 1.335(6) . ? C1 N2 1.349(6) . ? N2 C3 1.370(6) . ? N2 C6 1.440(7) . ? C3 C4 1.325(7) . ? C4 N5 1.407(6) . ? P1 C7 1.815(5) . ? P1 C19 1.824(6) . ? P1 C13 1.845(5) . ? C7 C8 1.380(7) . ? C7 C12 1.422(7) . ? C8 C9 1.391(7) . ? C9 C10 1.389(8) . ? C10 C11 1.363(8) . ? C11 C12 1.359(7) . ? C13 C14 1.381(8) . ? C13 C18 1.387(7) . ? C14 C15 1.400(8) . ? C15 C16 1.369(8) . ? C16 C17 1.377(8) . ? C17 C18 1.404(7) . ? C19 C24 1.383(7) . ? C19 C20 1.387(7) . ? C20 C21 1.423(9) . ? C21 C22 1.389(9) . ? C22 C23 1.351(9) . ? C23 C24 1.375(8) . ? P2 C25 1.834(6) . ? P2 C37 1.839(6) . ? P2 C31 1.842(6) . ? C25 C30 1.374(8) . ? C25 C26 1.405(7) . ? C26 C27 1.402(8) . ? C27 C28 1.379(8) . ? C28 C29 1.386(7) . ? C29 C30 1.383(8) . ? C31 C32 1.367(8) . ? C31 C36 1.404(7) . ? C32 C33 1.405(8) . ? C33 C34 1.368(9) . ? C34 C35 1.388(9) . ? C35 C36 1.388(8) . ? C37 C42 1.387(8) . ? C37 C38 1.388(8) . ? C38 C39 1.359(8) . ? C39 C40 1.367(10) . ? C40 C41 1.396(9) . ? C41 C42 1.395(8) . ? C43 C44 1.319(7) . ? C44 C45 1.482(7) . ? C45 C50 1.382(8) . ? C45 C46 1.396(7) . ? C46 C47 1.394(7) . ? C47 C48 1.363(8) . ? C48 C49 1.392(8) . ? C48 C51 1.511(8) . ? C49 C50 1.378(7) . ? C52 O52 1.178(6) . ? Ru61 C112 1.816(6) . ? Ru61 C103 2.077(5) . ? Ru61 N65 2.149(4) . ? Ru61 P61 2.3654(17) . ? Ru61 P62 2.3705(16) . ? Ru61 S61 2.5894(15) . ? S61 C61 1.746(5) . ? C61 N65 1.307(6) . ? C61 N62 1.363(6) . ? N62 C63 1.363(7) . ? N62 C66 1.438(7) . ? C63 C64 1.343(8) . ? C64 N65 1.377(6) . ? P61 C67 1.823(6) . ? P61 C79 1.848(6) . ? P61 C73 1.851(6) . ? C67 C68 1.380(7) . ? C67 C72 1.416(7) . ? C68 C69 1.383(7) . ? C69 C70 1.394(8) . ? C70 C71 1.373(8) . ? C71 C72 1.382(7) . ? C73 C74 1.360(8) . ? C73 C78 1.382(8) . ? C74 C75 1.378(8) . ? C75 C76 1.369(9) . ? C76 C77 1.359(9) . ? C77 C78 1.393(8) . ? C79 C84 1.369(8) . ? C79 C80 1.406(7) . ? C80 C81 1.396(8) . ? C81 C82 1.356(9) . ? C82 C83 1.381(9) . ? C83 C84 1.386(8) . ? P62 C91 1.821(5) . ? P62 C97 1.831(5) . ? P62 C85 1.850(6) . ? C85 C90 1.390(8) . ? C85 C86 1.392(7) . ? C86 C87 1.399(8) . ? C87 C88 1.364(8) . ? C88 C89 1.380(8) . ? C89 C90 1.391(8) . ? C91 C96 1.396(7) . ? C91 C92 1.404(7) . ? C92 C93 1.387(7) . ? C93 C94 1.391(8) . ? C94 C95 1.372(8) . ? C95 C96 1.376(7) . ? C97 C98 1.395(7) . ? C97 C102 1.404(7) . ? C98 C99 1.391(7) . ? C99 C100 1.385(8) . ? C100 C101 1.370(8) . ? C101 C102 1.385(8) . ? C103 C104 1.315(7) . ? C104 C105 1.478(7) . ? C105 C110 1.374(7) . ? C105 C106 1.416(7) . ? C106 C107 1.376(7) . ? C107 C108 1.375(7) . ? C108 C109 1.409(8) . ? C108 C111 1.519(8) . ? C109 C110 1.390(7) . ? C112 O112 1.160(6) . ? 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 C52 Ru1 C43 91.9(2) . . ? C52 Ru1 N5 173.2(2) . . ? C43 Ru1 N5 94.88(19) . . ? C52 Ru1 P2 92.31(18) . . ? C43 Ru1 P2 90.71(16) . . ? N5 Ru1 P2 88.23(11) . . ? C52 Ru1 P1 87.54(18) . . ? C43 Ru1 P1 88.03(16) . . ? N5 Ru1 P1 92.08(11) . . ? P2 Ru1 P1 178.72(6) . . ? C52 Ru1 S1 107.25(19) . . ? C43 Ru1 S1 160.69(15) . . ? N5 Ru1 S1 66.00(12) . . ? P2 Ru1 S1 91.29(5) . . ? P1 Ru1 S1 89.97(5) . . ? C1 S1 Ru1 76.4(2) . . ? N5 C1 N2 111.2(4) . . ? N5 C1 S1 115.9(4) . . ? N2 C1 S1 132.9(4) . . ? C1 N2 C3 106.6(5) . . ? C1 N2 C6 125.6(5) . . ? C3 N2 C6 127.8(5) . . ? C4 C3 N2 108.3(5) . . ? C3 C4 N5 109.0(5) . . ? C1 N5 C4 104.7(4) . . ? C1 N5 Ru1 101.6(3) . . ? C4 N5 Ru1 153.6(4) . . ? C7 P1 C19 104.2(3) . . ? C7 P1 C13 104.0(2) . . ? C19 P1 C13 101.4(3) . . ? C7 P1 Ru1 113.3(2) . . ? C19 P1 Ru1 115.16(18) . . ? C13 P1 Ru1 117.1(2) . . ? C8 C7 C12 118.9(5) . . ? C8 C7 P1 123.3(4) . . ? C12 C7 P1 117.3(4) . . ? C7 C8 C9 120.3(6) . . ? C10 C9 C8 119.7(6) . . ? C11 C10 C9 120.1(6) . . ? C12 C11 C10 121.4(6) . . ? C11 C12 C7 119.7(5) . . ? C14 C13 C18 119.3(5) . . ? C14 C13 P1 121.2(4) . . ? C18 C13 P1 119.5(5) . . ? C13 C14 C15 119.7(6) . . ? C16 C15 C14 121.4(6) . . ? C15 C16 C17 119.1(6) . . ? C16 C17 C18 120.3(6) . . ? C13 C18 C17 120.2(6) . . ? C24 C19 C20 119.0(6) . . ? C24 C19 P1 123.9(5) . . ? C20 C19 P1 117.0(4) . . ? C19 C20 C21 118.6(6) . . ? C22 C21 C20 120.2(7) . . ? C23 C22 C21 119.8(7) . . ? C22 C23 C24 120.6(7) . . ? C23 C24 C19 121.6(6) . . ? C25 P2 C37 98.2(3) . . ? C25 P2 C31 104.2(3) . . ? C37 P2 C31 103.0(3) . . ? C25 P2 Ru1 118.58(19) . . ? C37 P2 Ru1 118.6(2) . . ? C31 P2 Ru1 112.04(18) . . ? C30 C25 C26 118.1(5) . . ? C30 C25 P2 123.1(4) . . ? C26 C25 P2 118.4(5) . . ? C27 C26 C25 119.9(6) . . ? C28 C27 C26 120.5(6) . . ? C27 C28 C29 119.4(6) . . ? C30 C29 C28 119.8(6) . . ? C25 C30 C29 122.1(5) . . ? C32 C31 C36 119.7(5) . . ? C32 C31 P2 120.7(5) . . ? C36 C31 P2 119.0(5) . . ? C31 C32 C33 120.5(6) . . ? C34 C33 C32 118.6(7) . . ? C33 C34 C35 122.6(7) . . ? C36 C35 C34 117.8(7) . . ? C35 C36 C31 120.7(6) . . ? C42 C37 C38 118.0(6) . . ? C42 C37 P2 120.6(5) . . ? C38 C37 P2 121.1(5) . . ? C39 C38 C37 122.0(7) . . ? C38 C39 C40 119.8(7) . . ? C39 C40 C41 120.9(7) . . ? C42 C41 C40 118.2(7) . . ? C37 C42 C41 121.1(7) . . ? C44 C43 Ru1 128.7(5) . . ? C43 C44 C45 127.5(5) . . ? C50 C45 C46 115.6(6) . . ? C50 C45 C44 124.0(5) . . ? C46 C45 C44 120.4(6) . . ? C47 C46 C45 121.8(6) . . ? C48 C47 C46 121.6(6) . . ? C47 C48 C49 117.0(6) . . ? C47 C48 C51 121.8(6) . . ? C49 C48 C51 121.1(6) . . ? C50 C49 C48 121.3(6) . . ? C49 C50 C45 122.6(6) . . ? O52 C52 Ru1 177.3(6) . . ? C112 Ru61 C103 91.1(2) . . ? C112 Ru61 N65 172.5(2) . . ? C103 Ru61 N65 96.30(19) . . ? C112 Ru61 P61 91.74(19) . . ? C103 Ru61 P61 88.09(16) . . ? N65 Ru61 P61 89.16(13) . . ? C112 Ru61 P62 89.39(19) . . ? C103 Ru61 P62 90.87(16) . . ? N65 Ru61 P62 89.85(13) . . ? P61 Ru61 P62 178.48(6) . . ? C112 Ru61 S61 106.51(18) . . ? C103 Ru61 S61 162.21(15) . . ? N65 Ru61 S61 66.03(12) . . ? P61 Ru61 S61 93.48(6) . . ? P62 Ru61 S61 87.17(5) . . ? C61 S61 Ru61 75.4(2) . . ? N65 C61 N62 111.9(5) . . ? N65 C61 S61 116.6(4) . . ? N62 C61 S61 131.5(5) . . ? C61 N62 C63 105.3(5) . . ? C61 N62 C66 126.1(5) . . ? C63 N62 C66 128.6(5) . . ? C64 C63 N62 108.1(5) . . ? C63 C64 N65 108.9(5) . . ? C61 N65 C64 105.8(5) . . ? C61 N65 Ru61 101.8(3) . . ? C64 N65 Ru61 152.2(4) . . ? C67 P61 C79 104.8(3) . . ? C67 P61 C73 103.1(2) . . ? C79 P61 C73 97.8(3) . . ? C67 P61 Ru61 113.0(2) . . ? C79 P61 Ru61 118.76(19) . . ? C73 P61 Ru61 117.1(2) . . ? C68 C67 C72 118.0(5) . . ? C68 C67 P61 120.2(4) . . ? C72 C67 P61 121.2(4) . . ? C67 C68 C69 121.3(5) . . ? C68 C69 C70 120.0(6) . . ? C71 C70 C69 119.4(6) . . ? C70 C71 C72 120.8(6) . . ? C71 C72 C67 120.2(5) . . ? C74 C73 C78 118.1(6) . . ? C74 C73 P61 120.1(5) . . ? C78 C73 P61 121.7(5) . . ? C73 C74 C75 121.6(6) . . ? C76 C75 C74 120.4(7) . . ? C77 C76 C75 119.0(6) . . ? C76 C77 C78 120.7(7) . . ? C73 C78 C77 120.2(6) . . ? C84 C79 C80 118.2(6) . . ? C84 C79 P61 124.9(5) . . ? C80 C79 P61 116.7(5) . . ? C81 C80 C79 119.2(6) . . ? C82 C81 C80 121.7(7) . . ? C81 C82 C83 119.1(7) . . ? C82 C83 C84 120.0(7) . . ? C79 C84 C83 121.7(6) . . ? C91 P62 C97 104.3(3) . . ? C91 P62 C85 103.6(2) . . ? C97 P62 C85 100.0(3) . . ? C91 P62 Ru61 113.87(19) . . ? C97 P62 Ru61 115.24(19) . . ? C85 P62 Ru61 117.9(2) . . ? C90 C85 C86 118.9(6) . . ? C90 C85 P62 119.8(5) . . ? C86 C85 P62 121.2(5) . . ? C85 C86 C87 119.8(6) . . ? C88 C87 C86 121.0(6) . . ? C87 C88 C89 119.5(6) . . ? C88 C89 C90 120.5(7) . . ? C85 C90 C89 120.2(6) . . ? C96 C91 C92 117.8(5) . . ? C96 C91 P62 119.9(4) . . ? C92 C91 P62 122.1(4) . . ? C93 C92 C91 121.1(5) . . ? C92 C93 C94 119.3(6) . . ? C95 C94 C93 120.2(6) . . ? C94 C95 C96 120.6(6) . . ? C95 C96 C91 121.0(5) . . ? C98 C97 C102 117.6(5) . . ? C98 C97 P62 123.0(4) . . ? C102 C97 P62 119.3(5) . . ? C99 C98 C97 120.9(6) . . ? C100 C99 C98 120.7(6) . . ? C101 C100 C99 118.7(6) . . ? C100 C101 C102 121.5(6) . . ? C101 C102 C97 120.5(6) . . ? C104 C103 Ru61 126.9(4) . . ? C103 C104 C105 127.8(5) . . ? C110 C105 C106 116.1(5) . . ? C110 C105 C104 124.6(5) . . ? C106 C105 C104 119.3(5) . . ? C107 C106 C105 121.4(6) . . ? C108 C107 C106 122.1(6) . . ? C107 C108 C109 117.0(6) . . ? C107 C108 C111 122.5(6) . . ? C109 C108 C111 120.5(6) . . ? C110 C109 C108 120.6(6) . . ? C105 C110 C109 122.6(6) . . ? O112 C112 Ru61 177.6(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 C52 Ru1 S1 C1 -177.8(3) . . . . ? C43 Ru1 S1 C1 -6.5(5) . . . . ? N5 Ru1 S1 C1 1.9(2) . . . . ? P2 Ru1 S1 C1 89.4(2) . . . . ? P1 Ru1 S1 C1 -90.4(2) . . . . ? Ru1 S1 C1 N5 -3.1(4) . . . . ? Ru1 S1 C1 N2 177.6(6) . . . . ? N5 C1 N2 C3 -2.5(6) . . . . ? S1 C1 N2 C3 176.8(5) . . . . ? N5 C1 N2 C6 177.0(5) . . . . ? S1 C1 N2 C6 -3.7(9) . . . . ? C1 N2 C3 C4 0.5(7) . . . . ? C6 N2 C3 C4 -178.9(6) . . . . ? N2 C3 C4 N5 1.5(7) . . . . ? N2 C1 N5 C4 3.3(6) . . . . ? S1 C1 N5 C4 -176.2(4) . . . . ? N2 C1 N5 Ru1 -176.9(4) . . . . ? S1 C1 N5 Ru1 3.7(4) . . . . ? C3 C4 N5 C1 -2.9(6) . . . . ? C3 C4 N5 Ru1 177.5(6) . . . . ? C52 Ru1 N5 C1 0.0(19) . . . . ? C43 Ru1 N5 C1 174.8(3) . . . . ? P2 Ru1 N5 C1 -94.6(3) . . . . ? P1 Ru1 N5 C1 86.6(3) . . . . ? S1 Ru1 N5 C1 -2.4(3) . . . . ? C52 Ru1 N5 C4 180(100) . . . . ? C43 Ru1 N5 C4 -5.6(8) . . . . ? P2 Ru1 N5 C4 85.0(8) . . . . ? P1 Ru1 N5 C4 -93.8(8) . . . . ? S1 Ru1 N5 C4 177.2(8) . . . . ? C52 Ru1 P1 C7 164.5(3) . . . . ? C43 Ru1 P1 C7 -103.6(3) . . . . ? N5 Ru1 P1 C7 -8.8(2) . . . . ? P2 Ru1 P1 C7 -113(3) . . . . ? S1 Ru1 P1 C7 57.2(2) . . . . ? C52 Ru1 P1 C19 -75.6(3) . . . . ? C43 Ru1 P1 C19 16.3(2) . . . . ? N5 Ru1 P1 C19 111.1(2) . . . . ? P2 Ru1 P1 C19 7(3) . . . . ? S1 Ru1 P1 C19 177.09(19) . . . . ? C52 Ru1 P1 C13 43.3(3) . . . . ? C43 Ru1 P1 C13 135.3(3) . . . . ? N5 Ru1 P1 C13 -129.9(2) . . . . ? P2 Ru1 P1 C13 126(3) . . . . ? S1 Ru1 P1 C13 -63.9(2) . . . . ? C19 P1 C7 C8 124.6(5) . . . . ? C13 P1 C7 C8 18.7(6) . . . . ? Ru1 P1 C7 C8 -109.5(5) . . . . ? C19 P1 C7 C12 -64.6(5) . . . . ? C13 P1 C7 C12 -170.4(5) . . . . ? Ru1 P1 C7 C12 61.4(5) . . . . ? C12 C7 C8 C9 1.3(9) . . . . ? P1 C7 C8 C9 172.0(5) . . . . ? C7 C8 C9 C10 -1.3(10) . . . . ? C8 C9 C10 C11 1.0(10) . . . . ? C9 C10 C11 C12 -0.7(10) . . . . ? C10 C11 C12 C7 0.6(10) . . . . ? C8 C7 C12 C11 -0.9(9) . . . . ? P1 C7 C12 C11 -172.2(5) . . . . ? C7 P1 C13 C14 75.5(5) . . . . ? C19 P1 C13 C14 -32.5(5) . . . . ? Ru1 P1 C13 C14 -158.6(4) . . . . ? C7 P1 C13 C18 -102.1(5) . . . . ? C19 P1 C13 C18 149.9(4) . . . . ? Ru1 P1 C13 C18 23.8(5) . . . . ? C18 C13 C14 C15 -0.1(9) . . . . ? P1 C13 C14 C15 -177.7(4) . . . . ? C13 C14 C15 C16 -0.6(9) . . . . ? C14 C15 C16 C17 0.9(10) . . . . ? C15 C16 C17 C18 -0.5(9) . . . . ? C14 C13 C18 C17 0.5(8) . . . . ? P1 C13 C18 C17 178.2(4) . . . . ? C16 C17 C18 C13 -0.2(9) . . . . ? C7 P1 C19 C24 6.0(5) . . . . ? C13 P1 C19 C24 113.8(5) . . . . ? Ru1 P1 C19 C24 -118.8(5) . . . . ? C7 P1 C19 C20 -176.5(4) . . . . ? C13 P1 C19 C20 -68.6(5) . . . . ? Ru1 P1 C19 C20 58.7(5) . . . . ? C24 C19 C20 C21 2.4(8) . . . . ? P1 C19 C20 C21 -175.3(5) . . . . ? C19 C20 C21 C22 -0.7(9) . . . . ? C20 C21 C22 C23 -1.4(10) . . . . ? C21 C22 C23 C24 1.8(11) . . . . ? C22 C23 C24 C19 -0.1(10) . . . . ? C20 C19 C24 C23 -2.1(9) . . . . ? P1 C19 C24 C23 175.5(5) . . . . ? C52 Ru1 P2 C25 -62.1(3) . . . . ? C43 Ru1 P2 C25 -154.0(3) . . . . ? N5 Ru1 P2 C25 111.1(2) . . . . ? P1 Ru1 P2 C25 -145(3) . . . . ? S1 Ru1 P2 C25 45.2(2) . . . . ? C52 Ru1 P2 C37 56.7(3) . . . . ? C43 Ru1 P2 C37 -35.2(2) . . . . ? N5 Ru1 P2 C37 -130.1(2) . . . . ? P1 Ru1 P2 C37 -26(3) . . . . ? S1 Ru1 P2 C37 164.0(2) . . . . ? C52 Ru1 P2 C31 176.5(3) . . . . ? C43 Ru1 P2 C31 84.6(3) . . . . ? N5 Ru1 P2 C31 -10.3(3) . . . . ? P1 Ru1 P2 C31 94(3) . . . . ? S1 Ru1 P2 C31 -76.2(2) . . . . ? C37 P2 C25 C30 79.4(5) . . . . ? C31 P2 C25 C30 -26.3(5) . . . . ? Ru1 P2 C25 C30 -151.6(4) . . . . ? C37 P2 C25 C26 -93.3(5) . . . . ? C31 P2 C25 C26 161.0(5) . . . . ? Ru1 P2 C25 C26 35.7(5) . . . . ? C30 C25 C26 C27 0.0(9) . . . . ? P2 C25 C26 C27 173.1(5) . . . . ? C25 C26 C27 C28 -0.7(9) . . . . ? C26 C27 C28 C29 0.8(9) . . . . ? C27 C28 C29 C30 -0.3(9) . . . . ? C26 C25 C30 C29 0.5(9) . . . . ? P2 C25 C30 C29 -172.2(4) . . . . ? C28 C29 C30 C25 -0.3(9) . . . . ? C25 P2 C31 C32 -47.0(5) . . . . ? C37 P2 C31 C32 -149.0(5) . . . . ? Ru1 P2 C31 C32 82.4(5) . . . . ? C25 P2 C31 C36 142.5(5) . . . . ? C37 P2 C31 C36 40.5(5) . . . . ? Ru1 P2 C31 C36 -88.1(5) . . . . ? C36 C31 C32 C33 -2.2(9) . . . . ? P2 C31 C32 C33 -172.6(5) . . . . ? C31 C32 C33 C34 1.2(9) . . . . ? C32 C33 C34 C35 1.1(10) . . . . ? C33 C34 C35 C36 -2.4(10) . . . . ? C34 C35 C36 C31 1.4(9) . . . . ? C32 C31 C36 C35 0.9(9) . . . . ? P2 C31 C36 C35 171.5(5) . . . . ? C25 P2 C37 C42 112.9(5) . . . . ? C31 P2 C37 C42 -140.4(5) . . . . ? Ru1 P2 C37 C42 -16.1(5) . . . . ? C25 P2 C37 C38 -60.2(5) . . . . ? C31 P2 C37 C38 46.5(5) . . . . ? Ru1 P2 C37 C38 170.8(4) . . . . ? C42 C37 C38 C39 -0.5(9) . . . . ? P2 C37 C38 C39 172.8(5) . . . . ? C37 C38 C39 C40 -0.7(9) . . . . ? C38 C39 C40 C41 2.5(10) . . . . ? C39 C40 C41 C42 -3.1(9) . . . . ? C38 C37 C42 C41 -0.2(8) . . . . ? P2 C37 C42 C41 -173.6(4) . . . . ? C40 C41 C42 C37 1.9(8) . . . . ? C52 Ru1 C43 C44 -167.7(5) . . . . ? N5 Ru1 C43 C44 12.9(5) . . . . ? P2 Ru1 C43 C44 -75.4(5) . . . . ? P1 Ru1 C43 C44 104.8(5) . . . . ? S1 Ru1 C43 C44 20.5(9) . . . . ? Ru1 C43 C44 C45 -178.8(4) . . . . ? C43 C44 C45 C50 9.9(9) . . . . ? C43 C44 C45 C46 -170.6(5) . . . . ? C50 C45 C46 C47 -0.9(8) . . . . ? C44 C45 C46 C47 179.6(5) . . . . ? C45 C46 C47 C48 -2.1(9) . . . . ? C46 C47 C48 C49 4.3(9) . . . . ? C46 C47 C48 C51 -175.8(5) . . . . ? C47 C48 C49 C50 -3.6(9) . . . . ? C51 C48 C49 C50 176.5(6) . . . . ? C48 C49 C50 C45 0.6(10) . . . . ? C46 C45 C50 C49 1.6(9) . . . . ? C44 C45 C50 C49 -178.9(5) . . . . ? C43 Ru1 C52 O52 -43(11) . . . . ? N5 Ru1 C52 O52 132(10) . . . . ? P2 Ru1 C52 O52 -133(11) . . . . ? P1 Ru1 C52 O52 45(11) . . . . ? S1 Ru1 C52 O52 135(11) . . . . ? C112 Ru61 S61 C61 178.3(3) . . . . ? C103 Ru61 S61 C61 5.7(6) . . . . ? N65 Ru61 S61 C61 -1.3(3) . . . . ? P61 Ru61 S61 C61 -88.8(2) . . . . ? P62 Ru61 S61 C61 89.8(2) . . . . ? Ru61 S61 C61 N65 2.2(4) . . . . ? Ru61 S61 C61 N62 -177.0(7) . . . . ? N65 C61 N62 C63 0.7(7) . . . . ? S61 C61 N62 C63 179.9(5) . . . . ? N65 C61 N62 C66 -178.9(6) . . . . ? S61 C61 N62 C66 0.3(10) . . . . ? C61 N62 C63 C64 -1.1(8) . . . . ? C66 N62 C63 C64 178.5(6) . . . . ? N62 C63 C64 N65 1.1(8) . . . . ? N62 C61 N65 C64 0.0(7) . . . . ? S61 C61 N65 C64 -179.4(4) . . . . ? N62 C61 N65 Ru61 176.7(4) . . . . ? S61 C61 N65 Ru61 -2.6(5) . . . . ? C63 C64 N65 C61 -0.7(7) . . . . ? C63 C64 N65 Ru61 -173.8(6) . . . . ? C112 Ru61 N65 C61 -1.1(19) . . . . ? C103 Ru61 N65 C61 -176.1(4) . . . . ? P61 Ru61 N65 C61 95.9(4) . . . . ? P62 Ru61 N65 C61 -85.2(4) . . . . ? S61 Ru61 N65 C61 1.7(3) . . . . ? C112 Ru61 N65 C64 172.2(16) . . . . ? C103 Ru61 N65 C64 -2.9(9) . . . . ? P61 Ru61 N65 C64 -90.8(9) . . . . ? P62 Ru61 N65 C64 88.0(9) . . . . ? S61 Ru61 N65 C64 175.0(9) . . . . ? C112 Ru61 P61 C67 171.7(3) . . . . ? C103 Ru61 P61 C67 -97.2(3) . . . . ? N65 Ru61 P61 C67 -0.9(2) . . . . ? P62 Ru61 P61 C67 -50(2) . . . . ? S61 Ru61 P61 C67 65.1(2) . . . . ? C112 Ru61 P61 C79 -64.9(3) . . . . ? C103 Ru61 P61 C79 26.2(3) . . . . ? N65 Ru61 P61 C79 122.5(3) . . . . ? P62 Ru61 P61 C79 73(2) . . . . ? S61 Ru61 P61 C79 -171.6(2) . . . . ? C112 Ru61 P61 C73 52.1(3) . . . . ? C103 Ru61 P61 C73 143.2(2) . . . . ? N65 Ru61 P61 C73 -120.5(2) . . . . ? P62 Ru61 P61 C73 -170(2) . . . . ? S61 Ru61 P61 C73 -54.5(2) . . . . ? C79 P61 C67 C68 139.2(5) . . . . ? C73 P61 C67 C68 37.3(5) . . . . ? Ru61 P61 C67 C68 -90.1(5) . . . . ? C79 P61 C67 C72 -49.6(6) . . . . ? C73 P61 C67 C72 -151.4(5) . . . . ? Ru61 P61 C67 C72 81.2(5) . . . . ? C72 C67 C68 C69 1.5(9) . . . . ? P61 C67 C68 C69 173.0(5) . . . . ? C67 C68 C69 C70 2.3(10) . . . . ? C68 C69 C70 C71 -4.1(10) . . . . ? C69 C70 C71 C72 2.2(10) . . . . ? C70 C71 C72 C67 1.6(10) . . . . ? C68 C67 C72 C71 -3.4(9) . . . . ? P61 C67 C72 C71 -174.8(5) . . . . ? C67 P61 C73 C74 64.3(5) . . . . ? C79 P61 C73 C74 -42.9(5) . . . . ? Ru61 P61 C73 C74 -170.9(4) . . . . ? C67 P61 C73 C78 -119.7(5) . . . . ? C79 P61 C73 C78 133.0(5) . . . . ? Ru61 P61 C73 C78 5.0(6) . . . . ? C78 C73 C74 C75 0.0(10) . . . . ? P61 C73 C74 C75 176.1(5) . . . . ? C73 C74 C75 C76 0.0(10) . . . . ? C74 C75 C76 C77 -0.3(10) . . . . ? C75 C76 C77 C78 0.7(10) . . . . ? C74 C73 C78 C77 0.3(9) . . . . ? P61 C73 C78 C77 -175.7(5) . . . . ? C76 C77 C78 C73 -0.7(10) . . . . ? C67 P61 C79 C84 -13.0(6) . . . . ? C73 P61 C79 C84 92.8(6) . . . . ? Ru61 P61 C79 C84 -140.3(5) . . . . ? C67 P61 C79 C80 173.4(5) . . . . ? C73 P61 C79 C80 -80.7(5) . . . . ? Ru61 P61 C79 C80 46.1(5) . . . . ? C84 C79 C80 C81 -1.1(9) . . . . ? P61 C79 C80 C81 172.9(5) . . . . ? C79 C80 C81 C82 0.0(10) . . . . ? C80 C81 C82 C83 1.4(11) . . . . ? C81 C82 C83 C84 -1.7(10) . . . . ? C80 C79 C84 C83 0.8(9) . . . . ? P61 C79 C84 C83 -172.7(5) . . . . ? C82 C83 C84 C79 0.6(10) . . . . ? C112 Ru61 P62 C91 -170.7(3) . . . . ? C103 Ru61 P62 C91 98.2(2) . . . . ? N65 Ru61 P62 C91 1.9(2) . . . . ? P61 Ru61 P62 C91 51(2) . . . . ? S61 Ru61 P62 C91 -64.1(2) . . . . ? C112 Ru61 P62 C97 68.8(3) . . . . ? C103 Ru61 P62 C97 -22.3(3) . . . . ? N65 Ru61 P62 C97 -118.6(2) . . . . ? P61 Ru61 P62 C97 -69(2) . . . . ? S61 Ru61 P62 C97 175.4(2) . . . . ? C112 Ru61 P62 C85 -49.0(3) . . . . ? C103 Ru61 P62 C85 -140.1(2) . . . . ? N65 Ru61 P62 C85 123.6(2) . . . . ? P61 Ru61 P62 C85 173(31) . . . . ? S61 Ru61 P62 C85 57.6(2) . . . . ? C91 P62 C85 C90 -59.7(5) . . . . ? C97 P62 C85 C90 47.9(5) . . . . ? Ru61 P62 C85 C90 173.5(4) . . . . ? C91 P62 C85 C86 120.8(5) . . . . ? C97 P62 C85 C86 -131.7(5) . . . . ? Ru61 P62 C85 C86 -6.0(5) . . . . ? C90 C85 C86 C87 -1.6(9) . . . . ? P62 C85 C86 C87 177.9(4) . . . . ? C85 C86 C87 C88 0.8(10) . . . . ? C86 C87 C88 C89 0.9(10) . . . . ? C87 C88 C89 C90 -1.8(9) . . . . ? C86 C85 C90 C89 0.8(9) . . . . ? P62 C85 C90 C89 -178.8(4) . . . . ? C88 C89 C90 C85 0.9(9) . . . . ? C97 P62 C91 C96 55.9(5) . . . . ? C85 P62 C91 C96 160.1(5) . . . . ? Ru61 P62 C91 C96 -70.6(5) . . . . ? C97 P62 C91 C92 -129.5(5) . . . . ? C85 P62 C91 C92 -25.3(6) . . . . ? Ru61 P62 C91 C92 104.0(5) . . . . ? C96 C91 C92 C93 0.4(9) . . . . ? P62 C91 C92 C93 -174.3(5) . . . . ? C91 C92 C93 C94 -1.2(10) . . . . ? C92 C93 C94 C95 1.4(11) . . . . ? C93 C94 C95 C96 -0.8(11) . . . . ? C94 C95 C96 C91 0.1(10) . . . . ? C92 C91 C96 C95 0.2(10) . . . . ? P62 C91 C96 C95 175.0(5) . . . . ? C91 P62 C97 C98 12.0(5) . . . . ? C85 P62 C97 C98 -94.9(5) . . . . ? Ru61 P62 C97 C98 137.6(4) . . . . ? C91 P62 C97 C102 -171.0(5) . . . . ? C85 P62 C97 C102 82.1(5) . . . . ? Ru61 P62 C97 C102 -45.4(5) . . . . ? C102 C97 C98 C99 1.7(8) . . . . ? P62 C97 C98 C99 178.8(4) . . . . ? C97 C98 C99 C100 0.5(9) . . . . ? C98 C99 C100 C101 -2.5(9) . . . . ? C99 C100 C101 C102 2.4(9) . . . . ? C100 C101 C102 C97 -0.2(9) . . . . ? C98 C97 C102 C101 -1.9(8) . . . . ? P62 C97 C102 C101 -179.0(4) . . . . ? C112 Ru61 C103 C104 171.6(6) . . . . ? N65 Ru61 C103 C104 -9.0(6) . . . . ? P61 Ru61 C103 C104 79.9(5) . . . . ? P62 Ru61 C103 C104 -99.0(5) . . . . ? S61 Ru61 C103 C104 -15.5(10) . . . . ? Ru61 C103 C104 C105 -179.0(5) . . . . ? C103 C104 C105 C110 -15.5(10) . . . . ? C103 C104 C105 C106 167.4(6) . . . . ? C110 C105 C106 C107 3.7(10) . . . . ? C104 C105 C106 C107 -179.0(6) . . . . ? C105 C106 C107 C108 -1.2(11) . . . . ? C106 C107 C108 C109 -2.5(10) . . . . ? C106 C107 C108 C111 176.0(6) . . . . ? C107 C108 C109 C110 3.6(9) . . . . ? C111 C108 C109 C110 -174.9(6) . . . . ? C106 C105 C110 C109 -2.5(9) . . . . ? C104 C105 C110 C109 -179.7(6) . . . . ? C108 C109 C110 C105 -1.1(10) . . . . ? C103 Ru61 C112 O112 14(14) . . . . ? N65 Ru61 C112 O112 -161(13) . . . . ? P61 Ru61 C112 O112 102(14) . . . . ? P62 Ru61 C112 O112 -77(14) . . . . ? S61 Ru61 C112 O112 -164(14) . . . . ? _diffrn_measured_fraction_theta_max 0.960 _diffrn_reflns_theta_full 23.59 _diffrn_measured_fraction_theta_full 0.960 _refine_diff_density_max 0.605 _refine_diff_density_min -0.585 _refine_diff_density_rms 0.086 #===END data_str7 _database_code_depnum_ccdc_archive 'CCDC 262801' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C56 H48 Cl2 N2 P2 Ru S2' _chemical_formula_weight 1046.99 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' N N 0.0061 0.0033 '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' S S 0.1246 0.1234 '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' Ru Ru -1.2594 0.8363 '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 10.9391(7) _cell_length_b 12.3109(7) _cell_length_c 19.1341(11) _cell_angle_alpha 104.0690(10) _cell_angle_beta 100.5600(10) _cell_angle_gamma 97.9500(10) _cell_volume 2411.6(2) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description block _exptl_crystal_colour yellow _exptl_crystal_size_max 0.48 _exptl_crystal_size_mid 0.32 _exptl_crystal_size_min 0.29 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.442 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1076 _exptl_absorpt_coefficient_mu 0.630 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.7520 _exptl_absorpt_correction_T_max 0.8385 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _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_type 'Bruker SMART APEX diffractometer' _diffrn_measurement_method '\w rotation with narrow frames' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 21333 _diffrn_reflns_av_R_equivalents 0.0148 _diffrn_reflns_av_sigmaI/netI 0.0236 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_theta_min 1.13 _diffrn_reflns_theta_max 28.28 _reflns_number_total 11124 _reflns_number_gt 10488 _reflns_threshold_expression I>2\s(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT' _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^)+(0.0470P)^2^+4.3347P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary heavy _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 11124 _refine_ls_number_parameters 586 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0399 _refine_ls_R_factor_gt 0.0378 _refine_ls_wR_factor_ref 0.0980 _refine_ls_wR_factor_gt 0.0964 _refine_ls_goodness_of_fit_ref 1.021 _refine_ls_restrained_S_all 1.021 _refine_ls_shift/su_max 0.002 _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 0.654976(15) 0.845977(14) 0.741827(9) 0.01243(6) Uani 1 1 d . . . P1 P 0.72211(5) 1.04507(5) 0.75844(3) 0.01457(11) Uani 1 1 d . . . P2 P 0.62852(5) 0.64398(5) 0.72712(3) 0.01450(11) Uani 1 1 d . . . S1 S 0.72611(6) 0.79724(5) 0.57459(3) 0.02361(12) Uani 1 1 d . . . S2 S 0.85791(5) 0.86390(5) 0.84037(3) 0.01882(11) Uani 1 1 d . . . N1 N 0.62744(17) 0.87830(16) 0.85664(10) 0.0165(4) Uani 1 1 d . . . N2 N 0.75336(19) 0.89815(18) 0.96487(11) 0.0207(4) Uani 1 1 d . . . C1 C 0.6943(2) 0.82022(18) 0.65327(12) 0.0162(4) Uani 1 1 d . . . C2 C 0.7449(2) 0.88112(18) 0.89137(12) 0.0168(4) Uani 1 1 d . . . C3 C 0.6335(2) 0.9071(2) 0.97697(13) 0.0223(5) Uani 1 1 d . . . H3A H 0.6103 0.9193 1.0222 0.027 Uiso 1 1 calc R . . C4 C 0.5570(2) 0.8948(2) 0.91037(13) 0.0195(4) Uani 1 1 d . . . H4A H 0.4710 0.8969 0.9019 0.023 Uiso 1 1 calc R . . C5 C 0.8667(3) 0.9012(3) 1.01867(15) 0.0361(7) Uani 1 1 d . . . H5A H 0.9357 0.8927 0.9945 0.054 Uiso 1 1 calc R . . H5B H 0.8523 0.8401 1.0410 0.054 Uiso 1 1 calc R . . H5C H 0.8871 0.9729 1.0561 0.054 Uiso 1 1 calc R . . C6 C 0.4661(2) 0.84427(18) 0.69278(12) 0.0156(4) Uani 1 1 d . . . C7 C 0.3779(2) 0.85147(19) 0.74402(12) 0.0167(4) Uani 1 1 d . . . C8 C 0.3240(2) 0.7562(2) 0.76313(13) 0.0210(4) Uani 1 1 d . . . H8A H 0.3473 0.6865 0.7457 0.025 Uiso 1 1 calc R . . C9 C 0.2366(2) 0.7632(2) 0.80742(15) 0.0275(5) Uani 1 1 d . . . H9A H 0.2008 0.6981 0.8184 0.033 Uiso 1 1 calc R . . C10 C 0.2026(2) 0.8664(3) 0.83533(14) 0.0292(6) Uani 1 1 d . . . H10A H 0.1450 0.8716 0.8657 0.035 Uiso 1 1 calc R . . C11 C 0.2554(2) 0.9615(2) 0.81749(14) 0.0268(5) Uani 1 1 d . . . H11A H 0.2327 1.0312 0.8359 0.032 Uiso 1 1 calc R . . C12 C 0.3420(2) 0.9550(2) 0.77245(13) 0.0207(4) Uani 1 1 d . . . H12A H 0.3764 1.0202 0.7611 0.025 Uiso 1 1 calc R . . C13 C 0.4208(2) 0.8437(2) 0.62285(13) 0.0184(4) Uani 1 1 d . . . H13A H 0.4796 0.8450 0.5934 0.022 Uiso 1 1 calc R . . C14 C 0.2872(2) 0.8411(2) 0.58623(12) 0.0182(4) Uani 1 1 d . . . C15 C 0.1847(2) 0.7658(2) 0.59212(13) 0.0237(5) Uani 1 1 d . . . H15A H 0.1987 0.7159 0.6209 0.028 Uiso 1 1 calc R . . C16 C 0.0623(2) 0.7639(2) 0.55584(14) 0.0270(5) Uani 1 1 d . . . H16A H -0.0050 0.7142 0.5615 0.032 Uiso 1 1 calc R . . C17 C 0.0392(2) 0.8354(2) 0.51123(14) 0.0271(5) Uani 1 1 d . . . H17A H -0.0431 0.8336 0.4867 0.033 Uiso 1 1 calc R . . C18 C 0.1397(2) 0.9095(2) 0.50343(14) 0.0265(5) Uani 1 1 d . . . H18A H 0.1254 0.9575 0.4733 0.032 Uiso 1 1 calc R . . C19 C 0.2617(2) 0.9121(2) 0.54064(14) 0.0233(5) Uani 1 1 d . . . H19A H 0.3286 0.9625 0.5351 0.028 Uiso 1 1 calc R . . C21 C 0.7552(2) 1.13499(19) 0.85388(12) 0.0188(4) Uani 1 1 d . . . C22 C 0.6587(2) 1.1381(2) 0.89271(13) 0.0233(5) Uani 1 1 d . . . H22A H 0.5782 1.0951 0.8697 0.028 Uiso 1 1 calc R . . C23 C 0.6818(3) 1.2050(2) 0.96542(15) 0.0317(6) Uani 1 1 d . . . H23A H 0.6168 1.2068 0.9907 0.038 Uiso 1 1 calc R . . C24 C 0.8016(3) 1.2690(2) 1.00015(15) 0.0348(6) Uani 1 1 d . . . H24A H 0.8170 1.3140 1.0487 0.042 Uiso 1 1 calc R . . C25 C 0.8979(3) 1.2660(2) 0.96278(15) 0.0326(6) Uani 1 1 d . . . H25A H 0.9784 1.3087 0.9862 0.039 Uiso 1 1 calc R . . C26 C 0.8752(2) 1.1991(2) 0.88989(14) 0.0255(5) Uani 1 1 d . . . H26A H 0.9409 1.1973 0.8651 0.031 Uiso 1 1 calc R . . C31 C 0.8681(2) 1.08325(19) 0.72839(12) 0.0177(4) Uani 1 1 d . . . C32 C 0.8972(2) 1.1912(2) 0.71677(14) 0.0232(5) Uani 1 1 d . . . H32A H 0.8440 1.2432 0.7261 0.028 Uiso 1 1 calc R . . C33 C 1.0046(2) 1.2210(2) 0.69151(15) 0.0283(5) Uani 1 1 d . . . H33A H 1.0233 1.2930 0.6843 0.034 Uiso 1 1 calc R . . C34 C 1.0840(2) 1.1443(2) 0.67703(14) 0.0279(5) Uani 1 1 d . . . H34A H 1.1556 1.1644 0.6597 0.034 Uiso 1 1 calc R . . C35 C 1.0571(2) 1.0379(2) 0.68833(13) 0.0239(5) Uani 1 1 d . . . H35A H 1.1106 0.9863 0.6786 0.029 Uiso 1 1 calc R . . C36 C 0.9499(2) 1.0074(2) 0.71433(13) 0.0198(4) Uani 1 1 d . . . H36A H 0.9329 0.9359 0.7223 0.024 Uiso 1 1 calc R . . C41 C 0.6174(2) 1.11582(18) 0.70614(13) 0.0173(4) Uani 1 1 d . . . C42 C 0.6072(2) 1.0915(2) 0.62979(13) 0.0220(5) Uani 1 1 d . . . H42A H 0.6539 1.0413 0.6073 0.026 Uiso 1 1 calc R . . C43 C 0.5283(2) 1.1413(2) 0.58736(14) 0.0249(5) Uani 1 1 d . . . H43A H 0.5242 1.1263 0.5369 0.030 Uiso 1 1 calc R . . C44 C 0.4554(2) 1.2134(2) 0.61959(15) 0.0257(5) Uani 1 1 d . . . H44A H 0.4013 1.2459 0.5908 0.031 Uiso 1 1 calc R . . C45 C 0.4635(3) 1.2368(2) 0.69481(15) 0.0273(5) Uani 1 1 d . . . H45A H 0.4138 1.2843 0.7166 0.033 Uiso 1 1 calc R . . C46 C 0.5454(2) 1.1899(2) 0.73802(14) 0.0228(5) Uani 1 1 d . . . H46A H 0.5522 1.2082 0.7889 0.027 Uiso 1 1 calc R . . C51 C 0.7417(2) 0.57354(19) 0.68201(12) 0.0173(4) Uani 1 1 d . . . C52 C 0.8644(2) 0.6305(2) 0.68909(14) 0.0225(5) Uani 1 1 d . . . H52A H 0.8884 0.7075 0.7146 0.027 Uiso 1 1 calc R . . C53 C 0.9513(2) 0.5732(2) 0.65837(16) 0.0274(5) Uani 1 1 d . . . H53A H 1.0333 0.6119 0.6639 0.033 Uiso 1 1 calc R . . C54 C 0.9162(3) 0.4591(2) 0.61971(15) 0.0278(5) Uani 1 1 d . . . H54A H 0.9739 0.4214 0.5983 0.033 Uiso 1 1 calc R . . C55 C 0.7950(3) 0.4009(2) 0.61289(15) 0.0274(5) Uani 1 1 d . . . H55A H 0.7717 0.3238 0.5875 0.033 Uiso 1 1 calc R . . C56 C 0.7085(2) 0.4575(2) 0.64389(14) 0.0225(5) Uani 1 1 d . . . H56A H 0.6273 0.4179 0.6393 0.027 Uiso 1 1 calc R . . C61 C 0.6449(2) 0.5963(2) 0.81139(13) 0.0203(4) Uani 1 1 d . . . C62 C 0.7350(3) 0.5319(3) 0.82889(16) 0.0348(6) Uani 1 1 d . . . H62A H 0.7908 0.5144 0.7984 0.042 Uiso 1 1 calc R . . C63 C 0.7417(4) 0.4936(3) 0.89201(18) 0.0469(8) Uani 1 1 d . . . H63A H 0.8011 0.4494 0.9029 0.056 Uiso 1 1 calc R . . C64 C 0.6615(3) 0.5202(3) 0.93831(16) 0.0404(7) Uani 1 1 d . . . H64A H 0.6664 0.4939 0.9802 0.048 Uiso 1 1 calc R . . C65 C 0.5735(3) 0.5862(2) 0.92242(15) 0.0326(6) Uani 1 1 d . . . H65A H 0.5199 0.6054 0.9541 0.039 Uiso 1 1 calc R . . C66 C 0.5648(2) 0.6240(2) 0.85938(14) 0.0239(5) Uani 1 1 d . . . H66A H 0.5051 0.6681 0.8489 0.029 Uiso 1 1 calc R . . C71 C 0.4784(2) 0.55846(18) 0.66831(12) 0.0174(4) Uani 1 1 d . . . C72 C 0.3906(2) 0.49288(19) 0.69297(14) 0.0208(4) Uani 1 1 d . . . H72A H 0.4097 0.4871 0.7412 0.025 Uiso 1 1 calc R . . C73 C 0.2747(2) 0.4359(2) 0.64637(15) 0.0269(5) Uani 1 1 d . . . H73A H 0.2158 0.3936 0.6637 0.032 Uiso 1 1 calc R . . C74 C 0.2474(2) 0.4423(2) 0.57411(15) 0.0291(6) Uani 1 1 d . . . H74A H 0.1702 0.4037 0.5427 0.035 Uiso 1 1 calc R . . C75 C 0.3343(3) 0.5056(2) 0.54860(15) 0.0292(5) Uani 1 1 d . . . H75A H 0.3160 0.5087 0.4998 0.035 Uiso 1 1 calc R . . C76 C 0.4489(2) 0.5648(2) 0.59553(14) 0.0238(5) Uani 1 1 d . . . H76A H 0.5062 0.6089 0.5784 0.029 Uiso 1 1 calc R . . Cl1 Cl 0.35872(12) 0.29143(12) 0.87368(7) 0.0786(3) Uani 1 1 d . . . Cl2 Cl 0.20475(18) 0.45356(12) 0.84462(8) 0.0983(5) Uani 1 1 d . . . C81 C 0.2080(4) 0.3255(4) 0.8688(2) 0.0611(11) Uani 1 1 d . . . H81A H 0.1858 0.3329 0.9164 0.073 Uiso 1 1 calc R . . H81B H 0.1460 0.2646 0.8323 0.073 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 Ru1 0.01142(9) 0.01424(9) 0.01187(9) 0.00403(6) 0.00243(6) 0.00274(6) P1 0.0143(2) 0.0149(2) 0.0149(2) 0.0047(2) 0.0032(2) 0.0035(2) P2 0.0138(2) 0.0148(2) 0.0152(2) 0.0050(2) 0.0031(2) 0.0026(2) S1 0.0249(3) 0.0312(3) 0.0165(3) 0.0058(2) 0.0091(2) 0.0070(2) S2 0.0140(2) 0.0248(3) 0.0173(2) 0.0054(2) 0.00264(19) 0.0045(2) N1 0.0161(9) 0.0180(9) 0.0158(9) 0.0054(7) 0.0034(7) 0.0036(7) N2 0.0206(9) 0.0266(10) 0.0149(9) 0.0059(8) 0.0024(7) 0.0063(8) C1 0.0135(9) 0.0150(10) 0.0197(10) 0.0049(8) 0.0022(8) 0.0028(8) C2 0.0174(10) 0.0159(10) 0.0163(10) 0.0044(8) 0.0027(8) 0.0024(8) C3 0.0223(11) 0.0273(12) 0.0182(11) 0.0062(9) 0.0070(9) 0.0050(9) C4 0.0178(10) 0.0226(11) 0.0189(10) 0.0060(9) 0.0056(8) 0.0040(9) C5 0.0257(13) 0.065(2) 0.0189(12) 0.0125(13) 0.0010(10) 0.0148(13) C6 0.0147(9) 0.0151(9) 0.0172(10) 0.0048(8) 0.0037(8) 0.0026(8) C7 0.0120(9) 0.0222(11) 0.0150(10) 0.0047(8) 0.0003(8) 0.0044(8) C8 0.0201(11) 0.0217(11) 0.0222(11) 0.0059(9) 0.0071(9) 0.0041(9) C9 0.0225(12) 0.0344(14) 0.0270(12) 0.0107(11) 0.0094(10) 0.0012(10) C10 0.0202(11) 0.0467(16) 0.0239(12) 0.0094(11) 0.0104(10) 0.0104(11) C11 0.0266(12) 0.0349(14) 0.0213(11) 0.0054(10) 0.0061(10) 0.0171(11) C12 0.0214(11) 0.0218(11) 0.0191(11) 0.0060(9) 0.0027(9) 0.0066(9) C13 0.0134(10) 0.0248(11) 0.0185(10) 0.0078(9) 0.0044(8) 0.0044(8) C14 0.0158(10) 0.0240(11) 0.0134(9) 0.0031(8) 0.0023(8) 0.0045(8) C15 0.0201(11) 0.0295(12) 0.0202(11) 0.0088(10) 0.0005(9) 0.0027(9) C16 0.0171(11) 0.0369(14) 0.0234(12) 0.0078(10) 0.0008(9) -0.0006(10) C17 0.0177(11) 0.0375(14) 0.0230(12) 0.0056(10) -0.0014(9) 0.0076(10) C18 0.0247(12) 0.0314(13) 0.0242(12) 0.0106(10) 0.0006(10) 0.0094(10) C19 0.0196(11) 0.0273(12) 0.0231(11) 0.0083(10) 0.0032(9) 0.0047(9) C21 0.0242(11) 0.0161(10) 0.0163(10) 0.0045(8) 0.0029(9) 0.0066(8) C22 0.0292(12) 0.0218(11) 0.0214(11) 0.0073(9) 0.0082(10) 0.0072(9) C23 0.0472(16) 0.0274(13) 0.0249(13) 0.0078(10) 0.0156(12) 0.0110(12) C24 0.0548(18) 0.0271(13) 0.0190(12) 0.0014(10) 0.0045(12) 0.0106(12) C25 0.0331(14) 0.0307(13) 0.0247(13) 0.0001(11) -0.0050(11) 0.0043(11) C26 0.0245(12) 0.0276(12) 0.0222(12) 0.0041(10) 0.0017(9) 0.0072(10) C31 0.0150(10) 0.0207(10) 0.0165(10) 0.0059(8) 0.0021(8) 0.0013(8) C32 0.0198(11) 0.0220(11) 0.0282(12) 0.0093(10) 0.0039(9) 0.0031(9) C33 0.0232(12) 0.0288(13) 0.0344(14) 0.0174(11) 0.0034(10) -0.0019(10) C34 0.0167(11) 0.0409(15) 0.0269(12) 0.0153(11) 0.0039(9) -0.0015(10) C35 0.0165(10) 0.0334(13) 0.0219(11) 0.0069(10) 0.0046(9) 0.0059(9) C36 0.0174(10) 0.0219(11) 0.0193(10) 0.0059(9) 0.0026(8) 0.0027(9) C41 0.0155(10) 0.0156(10) 0.0211(11) 0.0073(8) 0.0022(8) 0.0023(8) C42 0.0240(11) 0.0214(11) 0.0212(11) 0.0070(9) 0.0041(9) 0.0059(9) C43 0.0276(12) 0.0259(12) 0.0200(11) 0.0078(9) 0.0011(9) 0.0037(10) C44 0.0243(12) 0.0251(12) 0.0291(13) 0.0129(10) 0.0003(10) 0.0069(10) C45 0.0283(13) 0.0269(12) 0.0326(13) 0.0123(11) 0.0089(11) 0.0149(10) C46 0.0269(12) 0.0235(11) 0.0223(11) 0.0097(9) 0.0085(9) 0.0095(9) C51 0.0173(10) 0.0184(10) 0.0189(10) 0.0073(8) 0.0058(8) 0.0062(8) C52 0.0192(11) 0.0200(11) 0.0291(12) 0.0076(9) 0.0069(9) 0.0031(9) C53 0.0198(11) 0.0314(13) 0.0381(14) 0.0162(11) 0.0125(10) 0.0087(10) C54 0.0297(13) 0.0329(13) 0.0293(13) 0.0125(11) 0.0141(11) 0.0180(11) C55 0.0322(13) 0.0224(12) 0.0282(13) 0.0046(10) 0.0069(10) 0.0112(10) C56 0.0213(11) 0.0201(11) 0.0259(12) 0.0053(9) 0.0055(9) 0.0045(9) C61 0.0229(11) 0.0195(10) 0.0175(10) 0.0071(9) 0.0019(9) 0.0010(9) C62 0.0392(15) 0.0447(16) 0.0301(14) 0.0191(13) 0.0101(12) 0.0208(13) C63 0.061(2) 0.057(2) 0.0363(16) 0.0288(15) 0.0083(15) 0.0304(17) C64 0.060(2) 0.0396(16) 0.0245(13) 0.0184(12) 0.0056(13) 0.0074(14) C65 0.0427(16) 0.0327(14) 0.0223(12) 0.0088(11) 0.0108(11) 0.0004(12) C66 0.0279(12) 0.0220(11) 0.0225(11) 0.0081(9) 0.0064(10) 0.0024(9) C71 0.0165(10) 0.0142(10) 0.0197(10) 0.0021(8) 0.0030(8) 0.0029(8) C72 0.0204(11) 0.0179(10) 0.0235(11) 0.0043(9) 0.0062(9) 0.0025(9) C73 0.0194(11) 0.0219(11) 0.0363(14) 0.0038(10) 0.0073(10) -0.0004(9) C74 0.0181(11) 0.0268(12) 0.0328(14) -0.0025(11) -0.0014(10) 0.0011(10) C75 0.0281(13) 0.0322(13) 0.0218(12) 0.0034(10) -0.0018(10) 0.0048(11) C76 0.0218(11) 0.0257(12) 0.0229(11) 0.0078(10) 0.0032(9) 0.0019(9) Cl1 0.0709(7) 0.0887(8) 0.0649(7) -0.0020(6) 0.0243(6) 0.0079(6) Cl2 0.1489(15) 0.0627(7) 0.0723(8) 0.0108(6) 0.0074(9) 0.0213(8) C81 0.068(3) 0.064(2) 0.043(2) 0.0113(18) 0.0114(18) -0.007(2) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ru1 C1 1.789(2) . ? Ru1 C6 2.102(2) . ? Ru1 N1 2.2195(19) . ? Ru1 P1 2.3845(6) . ? Ru1 P2 2.4037(6) . ? Ru1 S2 2.5807(6) . ? P1 C41 1.831(2) . ? P1 C21 1.832(2) . ? P1 C31 1.834(2) . ? P2 C71 1.828(2) . ? P2 C51 1.832(2) . ? P2 C61 1.833(2) . ? S1 C1 1.575(2) . ? S2 C2 1.715(2) . ? N1 C2 1.326(3) . ? N1 C4 1.387(3) . ? N2 C2 1.354(3) . ? N2 C3 1.387(3) . ? N2 C5 1.449(3) . ? C3 C4 1.352(3) . ? C6 C13 1.337(3) . ? C6 C7 1.493(3) . ? C7 C8 1.398(3) . ? C7 C12 1.398(3) . ? C8 C9 1.387(3) . ? C9 C10 1.383(4) . ? C10 C11 1.378(4) . ? C11 C12 1.391(3) . ? C13 C14 1.493(3) . ? C14 C15 1.392(3) . ? C14 C19 1.397(3) . ? C15 C16 1.385(3) . ? C16 C17 1.384(4) . ? C17 C18 1.384(4) . ? C18 C19 1.385(3) . ? C21 C26 1.393(3) . ? C21 C22 1.397(3) . ? C22 C23 1.391(4) . ? C23 C24 1.386(4) . ? C24 C25 1.377(4) . ? C25 C26 1.394(4) . ? C31 C36 1.394(3) . ? C31 C32 1.403(3) . ? C32 C33 1.388(3) . ? C33 C34 1.383(4) . ? C34 C35 1.380(4) . ? C35 C36 1.394(3) . ? C41 C46 1.388(3) . ? C41 C42 1.398(3) . ? C42 C43 1.383(3) . ? C43 C44 1.384(4) . ? C44 C45 1.381(4) . ? C45 C46 1.387(3) . ? C51 C52 1.392(3) . ? C51 C56 1.399(3) . ? C52 C53 1.392(3) . ? C53 C54 1.382(4) . ? C54 C55 1.384(4) . ? C55 C56 1.386(3) . ? C61 C62 1.393(4) . ? C61 C66 1.397(3) . ? C62 C63 1.393(4) . ? C63 C64 1.373(5) . ? C64 C65 1.382(4) . ? C65 C66 1.386(4) . ? C71 C72 1.391(3) . ? C71 C76 1.394(3) . ? C72 C73 1.389(3) . ? C73 C74 1.384(4) . ? C74 C75 1.378(4) . ? C75 C76 1.388(3) . ? Cl1 C81 1.748(5) . ? Cl2 C81 1.751(5) . ? 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 C6 90.45(9) . . ? C1 Ru1 N1 173.98(8) . . ? C6 Ru1 N1 95.57(8) . . ? C1 Ru1 P1 88.34(7) . . ? C6 Ru1 P1 94.09(6) . . ? N1 Ru1 P1 91.12(5) . . ? C1 Ru1 P2 87.84(7) . . ? C6 Ru1 P2 95.93(6) . . ? N1 Ru1 P2 91.63(5) . . ? P1 Ru1 P2 169.30(2) . . ? C1 Ru1 S2 108.29(7) . . ? C6 Ru1 S2 161.23(6) . . ? N1 Ru1 S2 65.69(5) . . ? P1 Ru1 S2 85.601(19) . . ? P2 Ru1 S2 86.116(19) . . ? C41 P1 C21 104.03(10) . . ? C41 P1 C31 99.51(10) . . ? C21 P1 C31 103.26(11) . . ? C41 P1 Ru1 117.35(7) . . ? C21 P1 Ru1 115.55(8) . . ? C31 P1 Ru1 114.93(8) . . ? C71 P2 C51 100.82(10) . . ? C71 P2 C61 104.24(11) . . ? C51 P2 C61 101.34(11) . . ? C71 P2 Ru1 115.72(7) . . ? C51 P2 Ru1 115.12(7) . . ? C61 P2 Ru1 117.30(8) . . ? C2 S2 Ru1 76.88(8) . . ? C2 N1 C4 106.49(19) . . ? C2 N1 Ru1 98.88(14) . . ? C4 N1 Ru1 154.62(16) . . ? C2 N2 C3 106.97(19) . . ? C2 N2 C5 125.2(2) . . ? C3 N2 C5 127.8(2) . . ? S1 C1 Ru1 178.90(14) . . ? N1 C2 N2 110.7(2) . . ? N1 C2 S2 118.54(17) . . ? N2 C2 S2 130.74(17) . . ? C4 C3 N2 106.8(2) . . ? C3 C4 N1 109.0(2) . . ? C13 C6 C7 118.3(2) . . ? C13 C6 Ru1 126.64(17) . . ? C7 C6 Ru1 114.97(15) . . ? C8 C7 C12 117.3(2) . . ? C8 C7 C6 122.3(2) . . ? C12 C7 C6 120.3(2) . . ? C9 C8 C7 121.5(2) . . ? C10 C9 C8 120.4(2) . . ? C11 C10 C9 118.9(2) . . ? C10 C11 C12 121.1(2) . . ? C11 C12 C7 120.8(2) . . ? C6 C13 C14 127.9(2) . . ? C15 C14 C19 117.3(2) . . ? C15 C14 C13 122.8(2) . . ? C19 C14 C13 119.9(2) . . ? C16 C15 C14 121.2(2) . . ? C17 C16 C15 120.5(2) . . ? C16 C17 C18 119.3(2) . . ? C17 C18 C19 119.9(2) . . ? C18 C19 C14 121.8(2) . . ? C26 C21 C22 118.6(2) . . ? C26 C21 P1 121.81(19) . . ? C22 C21 P1 119.62(18) . . ? C23 C22 C21 120.7(2) . . ? C24 C23 C22 120.0(3) . . ? C25 C24 C23 120.0(3) . . ? C24 C25 C26 120.2(3) . . ? C21 C26 C25 120.6(2) . . ? C36 C31 C32 118.4(2) . . ? C36 C31 P1 122.33(17) . . ? C32 C31 P1 119.19(18) . . ? C33 C32 C31 120.5(2) . . ? C34 C33 C32 120.3(2) . . ? C35 C34 C33 120.0(2) . . ? C34 C35 C36 120.2(2) . . ? C35 C36 C31 120.6(2) . . ? C46 C41 C42 118.5(2) . . ? C46 C41 P1 123.45(18) . . ? C42 C41 P1 118.05(17) . . ? C43 C42 C41 120.6(2) . . ? C42 C43 C44 120.4(2) . . ? C45 C44 C43 119.4(2) . . ? C44 C45 C46 120.4(2) . . ? C45 C46 C41 120.7(2) . . ? C52 C51 C56 118.5(2) . . ? C52 C51 P2 121.55(18) . . ? C56 C51 P2 119.81(17) . . ? C53 C52 C51 120.6(2) . . ? C54 C53 C52 120.2(2) . . ? C53 C54 C55 119.9(2) . . ? C54 C55 C56 120.0(2) . . ? C55 C56 C51 120.8(2) . . ? C62 C61 C66 118.6(2) . . ? C62 C61 P2 121.6(2) . . ? C66 C61 P2 119.77(18) . . ? C63 C62 C61 120.0(3) . . ? C64 C63 C62 120.8(3) . . ? C63 C64 C65 119.7(3) . . ? C64 C65 C66 120.2(3) . . ? C65 C66 C61 120.7(2) . . ? C72 C71 C76 118.8(2) . . ? C72 C71 P2 123.89(18) . . ? C76 C71 P2 117.21(17) . . ? C73 C72 C71 120.7(2) . . ? C74 C73 C72 119.7(2) . . ? C75 C74 C73 120.2(2) . . ? C74 C75 C76 120.2(2) . . ? C75 C76 C71 120.3(2) . . ? Cl1 C81 Cl2 110.4(2) . . ? 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 C41 74.32(11) . . . . ? C6 Ru1 P1 C41 -16.01(10) . . . . ? N1 Ru1 P1 C41 -111.68(10) . . . . ? P2 Ru1 P1 C41 143.43(12) . . . . ? S2 Ru1 P1 C41 -177.19(9) . . . . ? C1 Ru1 P1 C21 -162.33(11) . . . . ? C6 Ru1 P1 C21 107.34(10) . . . . ? N1 Ru1 P1 C21 11.67(10) . . . . ? P2 Ru1 P1 C21 -93.22(13) . . . . ? S2 Ru1 P1 C21 -53.84(9) . . . . ? C1 Ru1 P1 C31 -42.15(10) . . . . ? C6 Ru1 P1 C31 -132.48(10) . . . . ? N1 Ru1 P1 C31 131.85(9) . . . . ? P2 Ru1 P1 C31 26.96(14) . . . . ? S2 Ru1 P1 C31 66.35(8) . . . . ? C1 Ru1 P2 C71 -79.63(11) . . . . ? C6 Ru1 P2 C71 10.60(10) . . . . ? N1 Ru1 P2 C71 106.37(10) . . . . ? P1 Ru1 P2 C71 -148.78(12) . . . . ? S2 Ru1 P2 C71 171.87(8) . . . . ? C1 Ru1 P2 C51 37.50(11) . . . . ? C6 Ru1 P2 C51 127.72(10) . . . . ? N1 Ru1 P2 C51 -136.50(9) . . . . ? P1 Ru1 P2 C51 -31.66(14) . . . . ? S2 Ru1 P2 C51 -71.01(8) . . . . ? C1 Ru1 P2 C61 156.60(11) . . . . ? C6 Ru1 P2 C61 -113.17(11) . . . . ? N1 Ru1 P2 C61 -17.40(10) . . . . ? P1 Ru1 P2 C61 87.45(14) . . . . ? S2 Ru1 P2 C61 48.10(9) . . . . ? C1 Ru1 S2 C2 -179.36(10) . . . . ? C6 Ru1 S2 C2 4.1(2) . . . . ? N1 Ru1 S2 C2 0.62(9) . . . . ? P1 Ru1 S2 C2 93.85(8) . . . . ? P2 Ru1 S2 C2 -92.93(8) . . . . ? C1 Ru1 N1 C2 -0.6(8) . . . . ? C6 Ru1 N1 C2 -179.67(14) . . . . ? P1 Ru1 N1 C2 -85.45(13) . . . . ? P2 Ru1 N1 C2 84.21(13) . . . . ? S2 Ru1 N1 C2 -0.79(12) . . . . ? C1 Ru1 N1 C4 -178.5(7) . . . . ? C6 Ru1 N1 C4 2.5(4) . . . . ? P1 Ru1 N1 C4 96.7(4) . . . . ? P2 Ru1 N1 C4 -93.7(4) . . . . ? S2 Ru1 N1 C4 -178.7(4) . . . . ? C6 Ru1 C1 S1 -7(8) . . . . ? N1 Ru1 C1 S1 174(100) . . . . ? P1 Ru1 C1 S1 -101(8) . . . . ? P2 Ru1 C1 S1 89(8) . . . . ? S2 Ru1 C1 S1 175(100) . . . . ? C4 N1 C2 N2 0.2(3) . . . . ? Ru1 N1 C2 N2 -178.80(15) . . . . ? C4 N1 C2 S2 -179.72(16) . . . . ? Ru1 N1 C2 S2 1.23(18) . . . . ? C3 N2 C2 N1 -0.3(3) . . . . ? C5 N2 C2 N1 177.4(2) . . . . ? C3 N2 C2 S2 179.66(19) . . . . ? C5 N2 C2 S2 -2.6(4) . . . . ? Ru1 S2 C2 N1 -1.07(16) . . . . ? Ru1 S2 C2 N2 179.0(2) . . . . ? C2 N2 C3 C4 0.2(3) . . . . ? C5 N2 C3 C4 -177.4(3) . . . . ? N2 C3 C4 N1 -0.1(3) . . . . ? C2 N1 C4 C3 -0.1(3) . . . . ? Ru1 N1 C4 C3 177.7(3) . . . . ? C1 Ru1 C6 C13 -9.8(2) . . . . ? N1 Ru1 C6 C13 170.1(2) . . . . ? P1 Ru1 C6 C13 78.6(2) . . . . ? P2 Ru1 C6 C13 -97.6(2) . . . . ? S2 Ru1 C6 C13 166.96(14) . . . . ? C1 Ru1 C6 C7 174.11(16) . . . . ? N1 Ru1 C6 C7 -5.99(16) . . . . ? P1 Ru1 C6 C7 -97.52(15) . . . . ? P2 Ru1 C6 C7 86.24(15) . . . . ? S2 Ru1 C6 C7 -9.2(3) . . . . ? C13 C6 C7 C8 102.0(3) . . . . ? Ru1 C6 C7 C8 -81.6(2) . . . . ? C13 C6 C7 C12 -75.3(3) . . . . ? Ru1 C6 C7 C12 101.1(2) . . . . ? C12 C7 C8 C9 1.1(3) . . . . ? C6 C7 C8 C9 -176.2(2) . . . . ? C7 C8 C9 C10 -1.5(4) . . . . ? C8 C9 C10 C11 1.0(4) . . . . ? C9 C10 C11 C12 -0.3(4) . . . . ? C10 C11 C12 C7 0.0(4) . . . . ? C8 C7 C12 C11 -0.4(3) . . . . ? C6 C7 C12 C11 177.0(2) . . . . ? C7 C6 C13 C14 -4.8(4) . . . . ? Ru1 C6 C13 C14 179.23(18) . . . . ? C6 C13 C14 C15 -47.3(4) . . . . ? C6 C13 C14 C19 136.2(3) . . . . ? C19 C14 C15 C16 -1.8(4) . . . . ? C13 C14 C15 C16 -178.4(2) . . . . ? C14 C15 C16 C17 1.5(4) . . . . ? C15 C16 C17 C18 -0.4(4) . . . . ? C16 C17 C18 C19 -0.5(4) . . . . ? C17 C18 C19 C14 0.2(4) . . . . ? C15 C14 C19 C18 0.9(4) . . . . ? C13 C14 C19 C18 177.6(2) . . . . ? C41 P1 C21 C26 -111.9(2) . . . . ? C31 P1 C21 C26 -8.3(2) . . . . ? Ru1 P1 C21 C26 118.03(19) . . . . ? C41 P1 C21 C22 69.6(2) . . . . ? C31 P1 C21 C22 173.08(19) . . . . ? Ru1 P1 C21 C22 -60.6(2) . . . . ? C26 C21 C22 C23 0.8(4) . . . . ? P1 C21 C22 C23 179.46(19) . . . . ? C21 C22 C23 C24 -0.3(4) . . . . ? C22 C23 C24 C25 -0.3(4) . . . . ? C23 C24 C25 C26 0.3(4) . . . . ? C22 C21 C26 C25 -0.8(4) . . . . ? P1 C21 C26 C25 -179.4(2) . . . . ? C24 C25 C26 C21 0.3(4) . . . . ? C41 P1 C31 C36 -141.40(19) . . . . ? C21 P1 C31 C36 111.6(2) . . . . ? Ru1 P1 C31 C36 -15.1(2) . . . . ? C41 P1 C31 C32 36.5(2) . . . . ? C21 P1 C31 C32 -70.5(2) . . . . ? Ru1 P1 C31 C32 162.80(16) . . . . ? C36 C31 C32 C33 0.3(4) . . . . ? P1 C31 C32 C33 -177.7(2) . . . . ? C31 C32 C33 C34 0.4(4) . . . . ? C32 C33 C34 C35 -0.6(4) . . . . ? C33 C34 C35 C36 0.0(4) . . . . ? C34 C35 C36 C31 0.7(4) . . . . ? C32 C31 C36 C35 -0.9(3) . . . . ? P1 C31 C36 C35 177.07(18) . . . . ? C21 P1 C41 C46 -22.0(2) . . . . ? C31 P1 C41 C46 -128.4(2) . . . . ? Ru1 P1 C41 C46 106.99(19) . . . . ? C21 P1 C41 C42 159.62(18) . . . . ? C31 P1 C41 C42 53.3(2) . . . . ? Ru1 P1 C41 C42 -71.34(19) . . . . ? C46 C41 C42 C43 0.8(4) . . . . ? P1 C41 C42 C43 179.19(19) . . . . ? C41 C42 C43 C44 -1.9(4) . . . . ? C42 C43 C44 C45 1.1(4) . . . . ? C43 C44 C45 C46 0.9(4) . . . . ? C44 C45 C46 C41 -2.1(4) . . . . ? C42 C41 C46 C45 1.2(4) . . . . ? P1 C41 C46 C45 -177.1(2) . . . . ? C71 P2 C51 C52 156.0(2) . . . . ? C61 P2 C51 C52 -96.9(2) . . . . ? Ru1 P2 C51 C52 30.8(2) . . . . ? C71 P2 C51 C56 -28.7(2) . . . . ? C61 P2 C51 C56 78.4(2) . . . . ? Ru1 P2 C51 C56 -154.01(16) . . . . ? C56 C51 C52 C53 0.5(4) . . . . ? P2 C51 C52 C53 175.78(19) . . . . ? C51 C52 C53 C54 0.7(4) . . . . ? C52 C53 C54 C55 -1.4(4) . . . . ? C53 C54 C55 C56 1.0(4) . . . . ? C54 C55 C56 C51 0.2(4) . . . . ? C52 C51 C56 C55 -1.0(4) . . . . ? P2 C51 C56 C55 -176.34(19) . . . . ? C71 P2 C61 C62 109.4(2) . . . . ? C51 P2 C61 C62 5.0(2) . . . . ? Ru1 P2 C61 C62 -121.2(2) . . . . ? C71 P2 C61 C66 -70.1(2) . . . . ? C51 P2 C61 C66 -174.45(19) . . . . ? Ru1 P2 C61 C66 59.3(2) . . . . ? C66 C61 C62 C63 1.8(4) . . . . ? P2 C61 C62 C63 -177.6(3) . . . . ? C61 C62 C63 C64 -1.1(5) . . . . ? C62 C63 C64 C65 -0.3(5) . . . . ? C63 C64 C65 C66 1.0(5) . . . . ? C64 C65 C66 C61 -0.3(4) . . . . ? C62 C61 C66 C65 -1.1(4) . . . . ? P2 C61 C66 C65 178.3(2) . . . . ? C51 P2 C71 C72 116.8(2) . . . . ? C61 P2 C71 C72 12.0(2) . . . . ? Ru1 P2 C71 C72 -118.34(18) . . . . ? C51 P2 C71 C76 -66.5(2) . . . . ? C61 P2 C71 C76 -171.30(19) . . . . ? Ru1 P2 C71 C76 58.4(2) . . . . ? C76 C71 C72 C73 -0.9(3) . . . . ? P2 C71 C72 C73 175.77(18) . . . . ? C71 C72 C73 C74 1.5(4) . . . . ? C72 C73 C74 C75 -0.5(4) . . . . ? C73 C74 C75 C76 -1.0(4) . . . . ? C74 C75 C76 C71 1.6(4) . . . . ? C72 C71 C76 C75 -0.6(4) . . . . ? P2 C71 C76 C75 -177.5(2) . . . . ? _diffrn_measured_fraction_theta_max 0.928 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 0.991 _refine_diff_density_max 1.881 _refine_diff_density_min -1.684 _refine_diff_density_rms 0.083 #===END data_str11 _database_code_depnum_ccdc_archive 'CCDC 262802' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C49 H46 N2 O P2 Ru S' _chemical_formula_weight 873.95 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' N N 0.0061 0.0033 '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' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M P2(1)/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 21.805(4) _cell_length_b 17.420(3) _cell_length_c 24.246(5) _cell_angle_alpha 90.00 _cell_angle_beta 114.296(3) _cell_angle_gamma 90.00 _cell_volume 8394(3) _cell_formula_units_Z 8 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description block _exptl_crystal_colour 'pale yellow' _exptl_crystal_size_max 0.36 _exptl_crystal_size_mid 0.33 _exptl_crystal_size_min 0.28 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.383 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3616 _exptl_absorpt_coefficient_mu 0.539 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.8296 _exptl_absorpt_correction_T_max 0.8637 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(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 'Bruker SMART APEX diffractometer' _diffrn_measurement_method '\w rotation with narrow frames' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 72069 _diffrn_reflns_av_R_equivalents 0.0485 _diffrn_reflns_av_sigmaI/netI 0.0468 _diffrn_reflns_limit_h_min -28 _diffrn_reflns_limit_h_max 28 _diffrn_reflns_limit_k_min -23 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_l_min -31 _diffrn_reflns_limit_l_max 31 _diffrn_reflns_theta_min 1.49 _diffrn_reflns_theta_max 28.33 _reflns_number_total 20066 _reflns_number_gt 15734 _reflns_threshold_expression I>2\s(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT' _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^)+(0.0575P)^2^+4.8661P] 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 20066 _refine_ls_number_parameters 1009 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0648 _refine_ls_R_factor_gt 0.0469 _refine_ls_wR_factor_ref 0.1159 _refine_ls_wR_factor_gt 0.1070 _refine_ls_goodness_of_fit_ref 1.041 _refine_ls_restrained_S_all 1.041 _refine_ls_shift/su_max 0.002 _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 0.027445(10) 0.449041(11) 0.743419(9) 0.01761(6) Uani 1 1 d . . . Ru2 Ru 0.491467(10) 0.448151(11) 0.220994(9) 0.01870(6) Uani 1 1 d . . . P1 P 0.05309(3) 0.44316(4) 0.84750(3) 0.01989(14) Uani 1 1 d . . . P2 P 0.00713(3) 0.45202(4) 0.63940(3) 0.02012(14) Uani 1 1 d . . . P3 P 0.40524(3) 0.45208(4) 0.12221(3) 0.02002(14) Uani 1 1 d . . . P4 P 0.57852(3) 0.44457(4) 0.31960(3) 0.02126(14) Uani 1 1 d . . . S1 S 0.15447(4) 0.43696(4) 0.76738(3) 0.02544(15) Uani 1 1 d . . . S2 S 0.57456(4) 0.43345(4) 0.17058(3) 0.02644(15) Uani 1 1 d . . . N1 N 0.07993(11) 0.55696(12) 0.76019(10) 0.0206(5) Uani 1 1 d . . . N2 N 0.18260(12) 0.59568(13) 0.77924(11) 0.0287(5) Uani 1 1 d . . . N3 N 0.53140(12) 0.55541(12) 0.20606(11) 0.0244(5) Uani 1 1 d . . . N4 N 0.60086(13) 0.59100(15) 0.16587(11) 0.0337(6) Uani 1 1 d . . . O1 O -0.03873(13) 0.29630(12) 0.71891(11) 0.0477(6) Uani 1 1 d . . . O2 O 0.44392(12) 0.29172(12) 0.23323(11) 0.0441(6) Uani 1 1 d . . . C1 C -0.01144(15) 0.35437(16) 0.72944(13) 0.0276(6) Uani 1 1 d . . . C2 C -0.06636(13) 0.49890(15) 0.72293(12) 0.0226(5) Uani 1 1 d . . . H2A H -0.1043 0.4674 0.7014 0.027 Uiso 1 1 calc R . . C3 C -0.07943(14) 0.56808(16) 0.73602(13) 0.0254(6) Uani 1 1 d . . . H3A H -0.0420 0.5974 0.7622 0.030 Uiso 1 1 calc R . . C4 C -0.14562(14) 0.60554(16) 0.71475(12) 0.0261(6) Uani 1 1 d . . . C5 C -0.15100(16) 0.67858(17) 0.72884(14) 0.0321(7) Uani 1 1 d . . . H5A H -0.1107 0.7045 0.7536 0.039 Uiso 1 1 calc R . . C6 C -0.21583(17) 0.72359(18) 0.70878(15) 0.0404(8) Uani 1 1 d . . . H6A H -0.2165 0.7632 0.6793 0.048 Uiso 1 1 calc R . . H6B H -0.2176 0.7501 0.7442 0.048 Uiso 1 1 calc R . . C7 C -0.27718(17) 0.6727(2) 0.68009(17) 0.0449(8) Uani 1 1 d . . . H7A H -0.3168 0.7048 0.6564 0.054 Uiso 1 1 calc R . . H7B H -0.2861 0.6464 0.7122 0.054 Uiso 1 1 calc R . . C8 C -0.26678(16) 0.61290(19) 0.63858(16) 0.0412(8) Uani 1 1 d . . . H8A H -0.3079 0.5813 0.6194 0.049 Uiso 1 1 calc R . . H8B H -0.2583 0.6390 0.6061 0.049 Uiso 1 1 calc R . . C9 C -0.20722(15) 0.56148(17) 0.67504(15) 0.0351(7) Uani 1 1 d . . . H9A H -0.2204 0.5268 0.7006 0.042 Uiso 1 1 calc R . . H9B H -0.1961 0.5293 0.6468 0.042 Uiso 1 1 calc R . . C10 C 0.14103(14) 0.53417(15) 0.76857(12) 0.0228(6) Uani 1 1 d . . . C11 C 0.08221(15) 0.63544(15) 0.76725(13) 0.0256(6) Uani 1 1 d . . . H11A H 0.0456 0.6672 0.7643 0.031 Uiso 1 1 calc R . . C12 C 0.14515(15) 0.65967(16) 0.77903(14) 0.0307(6) Uani 1 1 d . . . H12A H 0.1608 0.7112 0.7859 0.037 Uiso 1 1 calc R . . C13 C 0.25290(16) 0.59368(19) 0.79000(18) 0.0444(9) Uani 1 1 d . . . H13A H 0.2664 0.5405 0.7876 0.067 Uiso 1 1 calc R . . H13B H 0.2801 0.6144 0.8303 0.067 Uiso 1 1 calc R . . H13C H 0.2599 0.6248 0.7594 0.067 Uiso 1 1 calc R . . C14 C 0.46307(14) 0.35215(16) 0.22894(13) 0.0263(6) Uani 1 1 d . . . C15 C 0.42954(13) 0.49839(15) 0.25718(12) 0.0225(5) Uani 1 1 d . . . H15A H 0.3916 0.4698 0.2553 0.027 Uiso 1 1 calc R . . C16 C 0.43888(14) 0.56696(16) 0.28262(14) 0.0281(6) Uani 1 1 d . . . H16A H 0.4777 0.5939 0.2848 0.034 Uiso 1 1 calc R . . C17 C 0.39730(14) 0.60674(16) 0.30774(13) 0.0260(6) Uani 1 1 d . . . C18 C 0.3328(2) 0.5718(2) 0.3033(2) 0.0516(10) Uani 1 1 d . . . H18A H 0.3057 0.5566 0.2608 0.062 Uiso 1 1 calc R . . H18B H 0.3431 0.5247 0.3284 0.062 Uiso 1 1 calc R . . C19 C 0.2924(3) 0.6249(3) 0.3235(4) 0.139(3) Uani 1 1 d . . . H19A H 0.2539 0.6420 0.2865 0.167 Uiso 1 1 calc R . . H19B H 0.2733 0.5933 0.3466 0.167 Uiso 1 1 calc R . . C20 C 0.3169(3) 0.6863(3) 0.3556(4) 0.115(3) Uani 1 1 d . . . H20A H 0.3266 0.6727 0.3981 0.137 Uiso 1 1 calc R . . H20B H 0.2801 0.7246 0.3429 0.137 Uiso 1 1 calc R . . C21 C 0.37652(18) 0.7259(2) 0.35674(17) 0.0455(9) Uani 1 1 d . . . H21A H 0.4057 0.7407 0.3989 0.055 Uiso 1 1 calc R . . H21B H 0.3625 0.7735 0.3323 0.055 Uiso 1 1 calc R . . C22 C 0.41537(16) 0.67636(18) 0.33220(16) 0.0383(7) Uani 1 1 d . . . H22A H 0.4568 0.6962 0.3342 0.046 Uiso 1 1 calc R . . C23 C 0.57034(14) 0.53094(16) 0.17982(12) 0.0253(6) Uani 1 1 d . . . C24 C 0.53788(16) 0.63419(16) 0.21016(14) 0.0338(7) Uani 1 1 d . . . H24A H 0.5160 0.6674 0.2274 0.041 Uiso 1 1 calc R . . C25 C 0.58028(17) 0.65608(17) 0.18577(15) 0.0391(8) Uani 1 1 d . . . H25A H 0.5937 0.7072 0.1828 0.047 Uiso 1 1 calc R . . C26 C 0.6448(2) 0.5864(2) 0.13485(19) 0.0536(10) Uani 1 1 d . . . H26A H 0.6504 0.5326 0.1261 0.080 Uiso 1 1 calc R . . H26B H 0.6888 0.6083 0.1605 0.080 Uiso 1 1 calc R . . H26C H 0.6251 0.6153 0.0968 0.080 Uiso 1 1 calc R . . C31 C -0.01479(14) 0.42407(15) 0.87195(13) 0.0239(6) Uani 1 1 d . . . C32 C -0.00166(16) 0.42841(17) 0.93317(14) 0.0301(6) Uani 1 1 d . . . H32A H 0.0384 0.4525 0.9605 0.036 Uiso 1 1 calc R . . C33 C -0.04610(17) 0.39818(18) 0.95455(15) 0.0349(7) Uani 1 1 d . . . H33A H -0.0365 0.4013 0.9964 0.042 Uiso 1 1 calc R . . C34 C -0.10432(17) 0.36358(17) 0.91526(16) 0.0366(7) Uani 1 1 d . . . H34A H -0.1339 0.3405 0.9303 0.044 Uiso 1 1 calc R . . C35 C -0.11999(16) 0.36233(17) 0.85400(15) 0.0342(7) Uani 1 1 d . . . H35A H -0.1614 0.3409 0.8267 0.041 Uiso 1 1 calc R . . C36 C -0.07496(15) 0.39257(16) 0.83228(14) 0.0298(6) Uani 1 1 d . . . H36A H -0.0857 0.3915 0.7901 0.036 Uiso 1 1 calc R . . C41 C 0.09301(15) 0.53038(15) 0.88749(12) 0.0247(6) Uani 1 1 d . . . C42 C 0.16201(16) 0.54196(17) 0.90561(13) 0.0330(7) Uani 1 1 d . . . H42A H 0.1892 0.5018 0.9012 0.040 Uiso 1 1 calc R . . C43 C 0.19093(19) 0.6118(2) 0.92996(15) 0.0448(9) Uani 1 1 d . . . H43A H 0.2379 0.6194 0.9425 0.054 Uiso 1 1 calc R . . C44 C 0.1514(2) 0.67038(19) 0.93605(15) 0.0467(9) Uani 1 1 d . . . H44A H 0.1716 0.7179 0.9532 0.056 Uiso 1 1 calc R . . C45 C 0.0837(2) 0.66081(18) 0.91776(14) 0.0408(8) Uani 1 1 d . . . H45A H 0.0568 0.7017 0.9214 0.049 Uiso 1 1 calc R . . C46 C 0.05433(17) 0.59046(16) 0.89360(13) 0.0306(6) Uani 1 1 d . . . H46A H 0.0073 0.5835 0.8812 0.037 Uiso 1 1 calc R . . C51 C 0.10794(14) 0.36514(15) 0.89150(13) 0.0243(6) Uani 1 1 d . . . C52 C 0.14892(14) 0.37327(17) 0.95304(13) 0.0300(6) Uani 1 1 d . . . H52A H 0.1544 0.4225 0.9712 0.036 Uiso 1 1 calc R . . C53 C 0.18157(15) 0.31095(19) 0.98790(14) 0.0366(7) Uani 1 1 d . . . H53A H 0.2097 0.3176 1.0296 0.044 Uiso 1 1 calc R . . C54 C 0.17337(16) 0.23915(18) 0.96217(15) 0.0379(7) Uani 1 1 d . . . H54A H 0.1951 0.1960 0.9863 0.045 Uiso 1 1 calc R . . C55 C 0.13357(16) 0.23000(17) 0.90130(15) 0.0365(7) Uani 1 1 d . . . H55A H 0.1281 0.1805 0.8835 0.044 Uiso 1 1 calc R . . C56 C 0.10149(15) 0.29257(16) 0.86595(14) 0.0305(6) Uani 1 1 d . . . H56A H 0.0749 0.2858 0.8239 0.037 Uiso 1 1 calc R . . C61 C 0.05121(15) 0.53010(15) 0.62190(12) 0.0251(6) Uani 1 1 d . . . C62 C 0.03448(16) 0.60528(16) 0.63114(13) 0.0293(6) Uani 1 1 d . . . H62A H -0.0026 0.6140 0.6414 0.035 Uiso 1 1 calc R . . C63 C 0.07130(17) 0.66652(17) 0.62551(14) 0.0371(7) Uani 1 1 d . . . H63A H 0.0594 0.7173 0.6315 0.045 Uiso 1 1 calc R . . C64 C 0.12542(18) 0.65416(19) 0.61118(16) 0.0427(8) Uani 1 1 d . . . H64A H 0.1512 0.6965 0.6079 0.051 Uiso 1 1 calc R . . C65 C 0.14232(18) 0.58041(19) 0.60158(16) 0.0404(8) Uani 1 1 d . . . H65A H 0.1794 0.5722 0.5913 0.048 Uiso 1 1 calc R . . C66 C 0.10512(15) 0.51825(17) 0.60697(14) 0.0318(7) Uani 1 1 d . . . H66A H 0.1168 0.4676 0.6004 0.038 Uiso 1 1 calc R . . C71 C -0.08108(15) 0.46352(19) 0.58652(14) 0.0351(7) Uani 1 1 d . . . C72 C -0.1038(2) 0.5237(2) 0.54552(17) 0.0617(13) Uani 1 1 d . . . H72A H -0.0728 0.5592 0.5416 0.074 Uiso 1 1 calc R . . C73 C -0.1720(3) 0.5314(3) 0.5105(2) 0.114(3) Uani 1 1 d . . . H73A H -0.1876 0.5725 0.4824 0.137 Uiso 1 1 calc R . . C74 C -0.2172(3) 0.4814(5) 0.5155(3) 0.132(4) Uani 1 1 d . . . H74A H -0.2640 0.4892 0.4924 0.159 Uiso 1 1 calc R . . C75 C -0.1949(2) 0.4187(4) 0.5545(3) 0.101(2) Uani 1 1 d . . . H75A H -0.2261 0.3824 0.5570 0.121 Uiso 1 1 calc R . . C76 C -0.12660(18) 0.4100(3) 0.58958(17) 0.0594(12) Uani 1 1 d . . . H76A H -0.1109 0.3671 0.6159 0.071 Uiso 1 1 calc R . . C81 C 0.03208(14) 0.36683(15) 0.60938(12) 0.0233(6) Uani 1 1 d . . . C82 C 0.07371(15) 0.31198(16) 0.64746(13) 0.0292(6) Uani 1 1 d . . . H82A H 0.0882 0.3173 0.6900 0.035 Uiso 1 1 calc R . . C83 C 0.09471(16) 0.24925(18) 0.62466(14) 0.0362(7) Uani 1 1 d . . . H83A H 0.1235 0.2120 0.6515 0.043 Uiso 1 1 calc R . . C84 C 0.07411(17) 0.24072(18) 0.56344(15) 0.0379(7) Uani 1 1 d . . . H84A H 0.0886 0.1977 0.5478 0.045 Uiso 1 1 calc R . . C85 C 0.03258(18) 0.29439(19) 0.52498(14) 0.0407(8) Uani 1 1 d . . . H85A H 0.0186 0.2886 0.4826 0.049 Uiso 1 1 calc R . . C86 C 0.01069(16) 0.35710(17) 0.54713(13) 0.0331(7) Uani 1 1 d . . . H86A H -0.0189 0.3935 0.5199 0.040 Uiso 1 1 calc R . . C91 C 0.39670(14) 0.36930(15) 0.07249(13) 0.0250(6) Uani 1 1 d . . . C92 C 0.44369(15) 0.31058(16) 0.08894(14) 0.0316(7) Uani 1 1 d . . . H92A H 0.4822 0.3133 0.1263 0.038 Uiso 1 1 calc R . . C93 C 0.43475(17) 0.24760(19) 0.05104(16) 0.0415(8) Uani 1 1 d . . . H93A H 0.4674 0.2078 0.0626 0.050 Uiso 1 1 calc R . . C94 C 0.37877(17) 0.24269(19) -0.00313(15) 0.0393(8) Uani 1 1 d . . . H94A H 0.3725 0.1991 -0.0285 0.047 Uiso 1 1 calc R . . C95 C 0.33203(16) 0.30106(19) -0.02040(15) 0.0374(7) Uani 1 1 d . . . H95A H 0.2939 0.2985 -0.0580 0.045 Uiso 1 1 calc R . . C96 C 0.34098(15) 0.36386(18) 0.01759(14) 0.0324(7) Uani 1 1 d . . . H96A H 0.3084 0.4037 0.0057 0.039 Uiso 1 1 calc R . . C101 C 0.41022(14) 0.53365(16) 0.07715(12) 0.0253(6) Uani 1 1 d . . . C102 C 0.40087(16) 0.60690(16) 0.09583(14) 0.0319(7) Uani 1 1 d . . . H10A H 0.3904 0.6127 0.1299 0.038 Uiso 1 1 calc R . . C103 C 0.40687(18) 0.67104(18) 0.06481(16) 0.0424(8) Uani 1 1 d . . . H10B H 0.3998 0.7207 0.0774 0.051 Uiso 1 1 calc R . . C104 C 0.4229(2) 0.6634(2) 0.01600(17) 0.0522(10) Uani 1 1 d . . . H10C H 0.4274 0.7076 -0.0050 0.063 Uiso 1 1 calc R . . C105 C 0.4326(2) 0.5911(2) -0.00261(16) 0.0493(9) Uani 1 1 d . . . H10D H 0.4433 0.5858 -0.0367 0.059 Uiso 1 1 calc R . . C106 C 0.42678(16) 0.52634(19) 0.02807(14) 0.0358(7) Uani 1 1 d . . . H10E H 0.4342 0.4769 0.0154 0.043 Uiso 1 1 calc R . . C111 C 0.31910(14) 0.45616(15) 0.11719(12) 0.0244(6) Uani 1 1 d . . . C112 C 0.30062(15) 0.40655(18) 0.15259(14) 0.0319(7) Uani 1 1 d . . . H11B H 0.3328 0.3719 0.1793 0.038 Uiso 1 1 calc R . . C113 C 0.23573(16) 0.4071(2) 0.14937(15) 0.0411(8) Uani 1 1 d . . . H11C H 0.2238 0.3733 0.1741 0.049 Uiso 1 1 calc R . . C114 C 0.18819(16) 0.4569(2) 0.11026(16) 0.0411(8) Uani 1 1 d . . . H11D H 0.1438 0.4579 0.1085 0.049 Uiso 1 1 calc R . . C115 C 0.20570(15) 0.50461(19) 0.07418(15) 0.0365(7) Uani 1 1 d . . . H11E H 0.1729 0.5379 0.0466 0.044 Uiso 1 1 calc R . . C116 C 0.27020(15) 0.50500(17) 0.07727(13) 0.0295(6) Uani 1 1 d . . . H11F H 0.2815 0.5387 0.0521 0.035 Uiso 1 1 calc R . . C121 C 0.63556(13) 0.36132(15) 0.33853(13) 0.0247(6) Uani 1 1 d . . . C122 C 0.62510(15) 0.30027(17) 0.29918(14) 0.0306(6) Uani 1 1 d . . . H12B H 0.5903 0.3029 0.2595 0.037 Uiso 1 1 calc R . . C123 C 0.66520(16) 0.23529(18) 0.31731(15) 0.0384(7) Uani 1 1 d . . . H12C H 0.6574 0.1934 0.2901 0.046 Uiso 1 1 calc R . . C124 C 0.71647(16) 0.23107(18) 0.37466(16) 0.0373(7) Uani 1 1 d . . . H12D H 0.7435 0.1862 0.3872 0.045 Uiso 1 1 calc R . . C125 C 0.72800(16) 0.29235(19) 0.41340(15) 0.0399(8) Uani 1 1 d . . . H12E H 0.7636 0.2902 0.4527 0.048 Uiso 1 1 calc R . . C126 C 0.68815(15) 0.35678(18) 0.39551(14) 0.0353(7) Uani 1 1 d . . . H12F H 0.6968 0.3989 0.4226 0.042 Uiso 1 1 calc R . . C131 C 0.63600(13) 0.52620(15) 0.33723(12) 0.0232(6) Uani 1 1 d . . . C132 C 0.69079(15) 0.52240(16) 0.32200(13) 0.0281(6) Uani 1 1 d . . . H13D H 0.7001 0.4759 0.3065 0.034 Uiso 1 1 calc R . . C133 C 0.73203(16) 0.58553(18) 0.32915(15) 0.0351(7) Uani 1 1 d . . . H13E H 0.7687 0.5825 0.3177 0.042 Uiso 1 1 calc R . . C134 C 0.71978(16) 0.65282(18) 0.35294(15) 0.0380(7) Uani 1 1 d . . . H13F H 0.7489 0.6956 0.3589 0.046 Uiso 1 1 calc R . . C135 C 0.66579(16) 0.65823(17) 0.36796(15) 0.0373(7) Uani 1 1 d . . . H13G H 0.6575 0.7047 0.3842 0.045 Uiso 1 1 calc R . . C136 C 0.62320(15) 0.59579(16) 0.35947(14) 0.0321(7) Uani 1 1 d . . . H13H H 0.5851 0.6003 0.3688 0.039 Uiso 1 1 calc R . . C141 C 0.55420(15) 0.43649(17) 0.38352(13) 0.0284(6) Uani 1 1 d . . . C142 C 0.58813(16) 0.4720(2) 0.43902(14) 0.0372(7) Uani 1 1 d . . . H14A H 0.6228 0.5077 0.4438 0.045 Uiso 1 1 calc R . . C143 C 0.5724(2) 0.4561(2) 0.48752(17) 0.0502(10) Uani 1 1 d . . . H14B H 0.5956 0.4818 0.5250 0.060 Uiso 1 1 calc R . . C144 C 0.5231(2) 0.4034(3) 0.48160(18) 0.0557(10) Uani 1 1 d . . . H14C H 0.5128 0.3919 0.5151 0.067 Uiso 1 1 calc R . . C145 C 0.4889(2) 0.3674(2) 0.42706(19) 0.0571(10) Uani 1 1 d . . . H14D H 0.4551 0.3308 0.4229 0.069 Uiso 1 1 calc R . . C146 C 0.50374(18) 0.3844(2) 0.37824(16) 0.0447(8) Uani 1 1 d . . . H14E H 0.4790 0.3602 0.3404 0.054 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 Ru1 0.02364(11) 0.00913(10) 0.02014(11) -0.00181(8) 0.00908(8) -0.00211(7) Ru2 0.02158(11) 0.00915(10) 0.02278(11) -0.00055(8) 0.00650(9) -0.00083(7) P1 0.0263(3) 0.0136(3) 0.0204(3) -0.0014(3) 0.0102(3) -0.0018(3) P2 0.0250(3) 0.0141(3) 0.0198(3) -0.0003(3) 0.0078(3) 0.0013(3) P3 0.0224(3) 0.0135(3) 0.0223(3) -0.0018(3) 0.0073(3) 0.0004(2) P4 0.0215(3) 0.0156(3) 0.0235(3) -0.0007(3) 0.0061(3) -0.0001(3) S1 0.0279(4) 0.0146(3) 0.0340(4) -0.0028(3) 0.0129(3) 0.0004(3) S2 0.0295(4) 0.0189(3) 0.0324(4) -0.0009(3) 0.0143(3) -0.0005(3) N1 0.0262(12) 0.0132(10) 0.0228(11) -0.0020(9) 0.0104(9) -0.0033(9) N2 0.0299(13) 0.0208(12) 0.0386(14) -0.0070(10) 0.0171(11) -0.0083(10) N3 0.0311(13) 0.0116(10) 0.0279(12) -0.0008(9) 0.0097(10) -0.0058(9) N4 0.0386(15) 0.0287(14) 0.0331(14) 0.0058(11) 0.0141(12) -0.0103(11) O1 0.0704(17) 0.0191(11) 0.0507(15) -0.0075(10) 0.0218(13) -0.0212(11) O2 0.0466(14) 0.0149(10) 0.0573(15) 0.0086(10) 0.0078(12) -0.0085(9) C1 0.0376(16) 0.0190(14) 0.0271(14) -0.0029(11) 0.0142(13) -0.0011(12) C2 0.0234(13) 0.0218(13) 0.0190(13) 0.0043(10) 0.0052(11) -0.0050(11) C3 0.0250(14) 0.0235(14) 0.0255(14) -0.0038(11) 0.0082(11) -0.0039(11) C4 0.0325(15) 0.0219(14) 0.0238(14) -0.0002(11) 0.0116(12) -0.0016(11) C5 0.0345(16) 0.0219(14) 0.0361(17) -0.0065(12) 0.0106(13) 0.0012(12) C6 0.0464(19) 0.0266(16) 0.0409(18) -0.0006(14) 0.0104(15) 0.0112(14) C7 0.0346(18) 0.043(2) 0.052(2) 0.0023(17) 0.0128(16) 0.0121(15) C8 0.0300(17) 0.0369(18) 0.048(2) 0.0010(16) 0.0073(15) 0.0048(14) C9 0.0289(16) 0.0247(15) 0.0442(18) -0.0046(13) 0.0075(14) -0.0011(12) C10 0.0286(14) 0.0163(12) 0.0254(14) -0.0037(11) 0.0131(12) -0.0031(10) C11 0.0369(16) 0.0117(12) 0.0295(15) -0.0015(11) 0.0148(13) 0.0008(11) C12 0.0412(17) 0.0152(13) 0.0396(17) -0.0053(12) 0.0207(14) -0.0089(12) C13 0.0357(18) 0.0332(18) 0.069(2) -0.0130(17) 0.0263(17) -0.0129(14) C14 0.0265(14) 0.0189(13) 0.0277(14) 0.0030(11) 0.0052(11) 0.0039(11) C15 0.0233(13) 0.0188(13) 0.0227(13) 0.0009(11) 0.0068(11) -0.0035(10) C16 0.0243(14) 0.0210(14) 0.0373(16) 0.0003(12) 0.0110(12) -0.0008(11) C17 0.0307(15) 0.0191(13) 0.0259(14) 0.0022(11) 0.0092(12) 0.0022(11) C18 0.061(2) 0.0324(18) 0.083(3) -0.0140(19) 0.051(2) -0.0115(17) C19 0.112(5) 0.099(4) 0.281(9) -0.123(5) 0.156(6) -0.063(4) C20 0.114(4) 0.055(3) 0.235(8) -0.061(4) 0.133(5) -0.022(3) C21 0.049(2) 0.0316(18) 0.056(2) -0.0153(16) 0.0216(18) 0.0033(15) C22 0.0348(17) 0.0276(16) 0.052(2) -0.0109(15) 0.0170(15) -0.0007(13) C23 0.0283(15) 0.0192(13) 0.0235(14) 0.0019(11) 0.0059(11) -0.0053(11) C24 0.0487(19) 0.0135(13) 0.0317(16) -0.0031(12) 0.0090(14) -0.0068(12) C25 0.050(2) 0.0186(14) 0.0438(19) 0.0052(14) 0.0144(16) -0.0098(14) C26 0.059(2) 0.049(2) 0.062(3) 0.0142(19) 0.035(2) -0.0089(19) C31 0.0316(15) 0.0145(12) 0.0295(14) 0.0021(11) 0.0166(12) 0.0015(11) C32 0.0369(17) 0.0264(15) 0.0302(15) -0.0003(12) 0.0170(13) 0.0035(12) C33 0.0487(19) 0.0306(16) 0.0361(17) 0.0049(14) 0.0282(15) 0.0092(14) C34 0.0484(19) 0.0203(14) 0.058(2) 0.0037(14) 0.0392(17) 0.0031(13) C35 0.0342(16) 0.0217(14) 0.051(2) -0.0028(14) 0.0218(15) -0.0038(12) C36 0.0343(16) 0.0213(14) 0.0358(16) -0.0012(12) 0.0166(13) -0.0009(12) C41 0.0359(16) 0.0184(13) 0.0189(13) -0.0024(10) 0.0105(12) -0.0060(11) C42 0.0412(18) 0.0295(16) 0.0246(15) 0.0002(12) 0.0098(13) -0.0068(13) C43 0.052(2) 0.042(2) 0.0317(17) -0.0011(15) 0.0083(15) -0.0231(17) C44 0.083(3) 0.0236(16) 0.0323(17) -0.0124(14) 0.0225(18) -0.0231(17) C45 0.074(3) 0.0208(15) 0.0339(17) -0.0056(13) 0.0287(17) -0.0073(15) C46 0.0486(18) 0.0218(14) 0.0240(14) -0.0038(12) 0.0176(13) -0.0043(13) C51 0.0259(14) 0.0203(13) 0.0292(14) 0.0033(11) 0.0138(12) -0.0004(11) C52 0.0293(15) 0.0283(15) 0.0288(15) 0.0019(12) 0.0084(12) 0.0006(12) C53 0.0323(17) 0.0416(19) 0.0312(16) 0.0092(14) 0.0085(13) 0.0038(14) C54 0.0400(18) 0.0299(16) 0.0447(19) 0.0163(15) 0.0183(15) 0.0092(14) C55 0.0454(19) 0.0192(14) 0.048(2) 0.0033(14) 0.0226(16) 0.0033(13) C56 0.0392(17) 0.0201(14) 0.0313(15) -0.0001(12) 0.0137(13) 0.0006(12) C61 0.0342(15) 0.0171(13) 0.0225(14) 0.0047(11) 0.0103(12) 0.0005(11) C62 0.0417(17) 0.0202(14) 0.0258(14) 0.0056(11) 0.0138(13) 0.0050(12) C63 0.057(2) 0.0196(15) 0.0373(17) 0.0064(13) 0.0221(16) 0.0005(14) C64 0.057(2) 0.0260(16) 0.051(2) 0.0062(15) 0.0280(18) -0.0105(15) C65 0.0451(19) 0.0341(17) 0.049(2) 0.0036(15) 0.0263(17) -0.0032(15) C66 0.0394(17) 0.0229(14) 0.0347(16) 0.0036(13) 0.0168(14) 0.0009(12) C71 0.0285(16) 0.0421(18) 0.0271(15) -0.0156(14) 0.0036(12) 0.0081(13) C72 0.063(3) 0.041(2) 0.044(2) -0.0174(17) -0.0159(18) 0.0292(19) C73 0.089(4) 0.084(4) 0.080(3) -0.061(3) -0.056(3) 0.065(3) C74 0.041(3) 0.175(7) 0.116(5) -0.116(5) -0.034(3) 0.047(4) C75 0.034(2) 0.179(7) 0.082(4) -0.090(4) 0.017(2) -0.023(3) C76 0.0340(19) 0.101(4) 0.041(2) -0.031(2) 0.0131(16) -0.020(2) C81 0.0297(14) 0.0171(13) 0.0236(13) -0.0027(11) 0.0115(11) -0.0013(11) C82 0.0355(16) 0.0231(14) 0.0249(14) -0.0047(12) 0.0082(12) 0.0051(12) C83 0.0397(18) 0.0274(16) 0.0341(17) -0.0070(13) 0.0077(14) 0.0107(13) C84 0.0463(19) 0.0280(16) 0.0442(19) -0.0135(14) 0.0236(16) 0.0021(14) C85 0.059(2) 0.0369(18) 0.0276(16) -0.0060(14) 0.0187(15) 0.0056(16) C86 0.0471(18) 0.0264(15) 0.0244(14) 0.0006(12) 0.0135(13) 0.0039(13) C91 0.0267(14) 0.0197(13) 0.0303(15) -0.0067(11) 0.0134(12) -0.0054(11) C92 0.0311(16) 0.0232(15) 0.0383(17) -0.0101(13) 0.0119(13) -0.0026(12) C93 0.0432(19) 0.0284(16) 0.056(2) -0.0179(15) 0.0235(17) -0.0021(14) C94 0.0479(19) 0.0345(17) 0.0446(19) -0.0242(15) 0.0282(16) -0.0177(15) C95 0.0355(17) 0.0435(19) 0.0346(17) -0.0196(15) 0.0159(14) -0.0150(14) C96 0.0298(15) 0.0337(16) 0.0330(16) -0.0063(13) 0.0123(13) -0.0047(13) C101 0.0275(14) 0.0207(13) 0.0243(14) 0.0040(11) 0.0074(11) 0.0013(11) C102 0.0409(17) 0.0199(14) 0.0345(16) 0.0029(12) 0.0150(14) 0.0025(12) C103 0.059(2) 0.0212(15) 0.0442(19) 0.0078(14) 0.0187(17) 0.0040(15) C104 0.075(3) 0.036(2) 0.047(2) 0.0157(17) 0.027(2) -0.0054(18) C105 0.069(3) 0.047(2) 0.0389(19) 0.0055(17) 0.0301(19) -0.0072(19) C106 0.0440(19) 0.0307(16) 0.0344(17) -0.0013(14) 0.0176(15) -0.0038(14) C111 0.0256(14) 0.0225(14) 0.0234(13) -0.0069(11) 0.0084(11) -0.0006(11) C112 0.0280(15) 0.0328(16) 0.0309(16) 0.0005(13) 0.0082(13) -0.0039(13) C113 0.0359(18) 0.049(2) 0.0400(18) -0.0022(16) 0.0167(15) -0.0132(15) C114 0.0280(16) 0.051(2) 0.046(2) -0.0137(16) 0.0165(15) -0.0013(15) C115 0.0290(16) 0.0360(17) 0.0396(18) -0.0083(14) 0.0091(14) 0.0070(13) C116 0.0306(15) 0.0258(15) 0.0291(15) -0.0029(12) 0.0092(12) 0.0037(12) C121 0.0222(13) 0.0197(13) 0.0310(15) 0.0053(11) 0.0096(12) 0.0016(10) C122 0.0350(16) 0.0242(15) 0.0293(15) -0.0006(12) 0.0098(13) 0.0052(12) C123 0.0446(19) 0.0241(15) 0.0451(19) -0.0009(14) 0.0171(16) 0.0084(14) C124 0.0334(17) 0.0260(15) 0.052(2) 0.0112(14) 0.0166(15) 0.0091(13) C125 0.0354(17) 0.0357(18) 0.0361(18) 0.0083(14) 0.0022(14) 0.0076(14) C126 0.0357(17) 0.0279(16) 0.0330(16) -0.0022(13) 0.0049(13) 0.0047(13) C131 0.0224(13) 0.0178(12) 0.0233(13) -0.0008(11) 0.0031(11) -0.0023(10) C132 0.0350(16) 0.0206(13) 0.0285(15) -0.0002(12) 0.0128(13) -0.0002(12) C133 0.0323(16) 0.0348(17) 0.0395(18) 0.0037(14) 0.0162(14) -0.0046(13) C134 0.0369(17) 0.0248(15) 0.0439(19) 0.0009(14) 0.0081(15) -0.0087(13) C135 0.0399(18) 0.0206(15) 0.0436(19) -0.0072(13) 0.0092(15) -0.0023(13) C136 0.0286(15) 0.0219(14) 0.0395(17) -0.0043(13) 0.0076(13) 0.0013(12) C141 0.0275(15) 0.0299(15) 0.0264(14) 0.0048(12) 0.0098(12) 0.0059(12) C142 0.0338(17) 0.0442(19) 0.0334(17) 0.0002(15) 0.0136(14) 0.0019(14) C143 0.054(2) 0.067(3) 0.0327(18) -0.0021(17) 0.0211(17) 0.0070(19) C144 0.065(3) 0.069(3) 0.048(2) 0.016(2) 0.038(2) 0.012(2) C145 0.061(3) 0.061(3) 0.060(3) 0.009(2) 0.036(2) -0.011(2) C146 0.051(2) 0.047(2) 0.0389(19) 0.0020(16) 0.0209(17) -0.0119(17) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ru1 C1 1.821(3) . ? Ru1 C2 2.085(3) . ? Ru1 N1 2.151(2) . ? Ru1 P1 2.3516(8) . ? Ru1 P2 2.3749(9) . ? Ru1 S1 2.5940(9) . ? Ru2 C14 1.821(3) . ? Ru2 C15 2.082(3) . ? Ru2 N3 2.154(2) . ? Ru2 P3 2.3602(8) . ? Ru2 P4 2.3639(8) . ? Ru2 S2 2.5816(8) . ? P1 C41 1.820(3) . ? P1 C51 1.835(3) . ? P1 C31 1.837(3) . ? P2 C61 1.814(3) . ? P2 C71 1.831(3) . ? P2 C81 1.831(3) . ? P3 C101 1.823(3) . ? P3 C111 1.833(3) . ? P3 C91 1.839(3) . ? P4 C131 1.826(3) . ? P4 C141 1.838(3) . ? P4 C121 1.842(3) . ? S1 C10 1.721(3) . ? S2 C23 1.720(3) . ? N1 C10 1.323(4) . ? N1 C11 1.376(3) . ? N2 C10 1.358(3) . ? N2 C12 1.381(4) . ? N2 C13 1.446(4) . ? N3 C23 1.324(4) . ? N3 C24 1.379(3) . ? N4 C23 1.355(3) . ? N4 C25 1.377(4) . ? N4 C26 1.444(4) . ? O1 C1 1.148(3) . ? O2 C14 1.153(3) . ? C2 C3 1.307(4) . ? C3 C4 1.470(4) . ? C4 C5 1.335(4) . ? C4 C9 1.502(4) . ? C5 C6 1.511(4) . ? C6 C7 1.514(5) . ? C7 C8 1.529(5) . ? C8 C9 1.525(4) . ? C11 C12 1.349(4) . ? C15 C16 1.321(4) . ? C16 C17 1.459(4) . ? C17 C22 1.336(4) . ? C17 C18 1.494(4) . ? C18 C19 1.494(5) . ? C19 C20 1.301(6) . ? C20 C21 1.463(6) . ? C21 C22 1.494(4) . ? C24 C25 1.342(5) . ? C31 C36 1.382(4) . ? C31 C32 1.393(4) . ? C32 C33 1.378(4) . ? C33 C34 1.374(5) . ? C34 C35 1.380(5) . ? C35 C36 1.394(4) . ? C41 C46 1.390(4) . ? C41 C42 1.398(4) . ? C42 C43 1.386(4) . ? C43 C44 1.383(5) . ? C44 C45 1.365(5) . ? C45 C46 1.395(4) . ? C51 C56 1.389(4) . ? C51 C52 1.396(4) . ? C52 C53 1.380(4) . ? C53 C54 1.376(5) . ? C54 C55 1.379(5) . ? C55 C56 1.385(4) . ? C61 C66 1.380(4) . ? C61 C62 1.402(4) . ? C62 C63 1.375(4) . ? C63 C64 1.377(5) . ? C64 C65 1.383(5) . ? C65 C66 1.391(4) . ? C71 C76 1.386(5) . ? C71 C72 1.388(5) . ? C72 C73 1.382(6) . ? C73 C74 1.356(11) . ? C74 C75 1.395(11) . ? C75 C76 1.386(6) . ? C81 C82 1.378(4) . ? C81 C86 1.395(4) . ? C82 C83 1.385(4) . ? C83 C84 1.371(4) . ? C84 C85 1.367(5) . ? C85 C86 1.386(4) . ? C91 C96 1.388(4) . ? C91 C92 1.385(4) . ? C92 C93 1.392(4) . ? C93 C94 1.380(5) . ? C94 C95 1.377(5) . ? C95 C96 1.391(4) . ? C101 C106 1.384(4) . ? C101 C102 1.397(4) . ? C102 C103 1.383(4) . ? C103 C104 1.372(5) . ? C104 C105 1.382(5) . ? C105 C106 1.386(5) . ? C111 C112 1.389(4) . ? C111 C116 1.396(4) . ? C112 C113 1.385(4) . ? C113 C114 1.384(5) . ? C114 C115 1.370(5) . ? C115 C116 1.377(4) . ? C121 C122 1.384(4) . ? C121 C126 1.388(4) . ? C122 C123 1.387(4) . ? C123 C124 1.382(5) . ? C124 C125 1.375(5) . ? C125 C126 1.376(4) . ? C131 C132 1.390(4) . ? C131 C136 1.401(4) . ? C132 C133 1.385(4) . ? C133 C134 1.380(5) . ? C134 C135 1.371(5) . ? C135 C136 1.389(4) . ? C141 C142 1.386(4) . ? C141 C146 1.390(4) . ? C142 C143 1.382(5) . ? C143 C144 1.375(6) . ? C144 C145 1.373(6) . ? C145 C146 1.381(5) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C1 Ru1 C2 89.82(12) . . ? C1 Ru1 N1 175.85(11) . . ? C2 Ru1 N1 94.27(9) . . ? C1 Ru1 P1 92.70(9) . . ? C2 Ru1 P1 92.90(7) . . ? N1 Ru1 P1 87.83(6) . . ? C1 Ru1 P2 87.31(9) . . ? C2 Ru1 P2 90.10(7) . . ? N1 Ru1 P2 91.94(6) . . ? P1 Ru1 P2 176.99(3) . . ? C1 Ru1 S1 109.92(9) . . ? C2 Ru1 S1 159.95(7) . . ? N1 Ru1 S1 65.95(6) . . ? P1 Ru1 S1 89.75(2) . . ? P2 Ru1 S1 87.42(2) . . ? C14 Ru2 C15 91.93(12) . . ? C14 Ru2 N3 173.24(11) . . ? C15 Ru2 N3 94.78(10) . . ? C14 Ru2 P3 88.30(9) . . ? C15 Ru2 P3 91.81(8) . . ? N3 Ru2 P3 90.72(7) . . ? C14 Ru2 P4 92.03(9) . . ? C15 Ru2 P4 88.57(8) . . ? N3 Ru2 P4 88.91(7) . . ? P3 Ru2 P4 179.49(3) . . ? C14 Ru2 S2 107.12(9) . . ? C15 Ru2 S2 160.83(7) . . ? N3 Ru2 S2 66.14(7) . . ? P3 Ru2 S2 86.77(3) . . ? P4 Ru2 S2 92.77(3) . . ? C41 P1 C51 104.72(13) . . ? C41 P1 C31 104.55(13) . . ? C51 P1 C31 95.58(12) . . ? C41 P1 Ru1 112.70(9) . . ? C51 P1 Ru1 117.81(9) . . ? C31 P1 Ru1 119.14(10) . . ? C61 P2 C71 105.02(15) . . ? C61 P2 C81 104.00(13) . . ? C71 P2 C81 102.04(13) . . ? C61 P2 Ru1 112.31(9) . . ? C71 P2 Ru1 115.41(11) . . ? C81 P2 Ru1 116.63(9) . . ? C101 P3 C111 104.01(13) . . ? C101 P3 C91 103.49(13) . . ? C111 P3 C91 99.34(12) . . ? C101 P3 Ru2 114.32(9) . . ? C111 P3 Ru2 115.80(9) . . ? C91 P3 Ru2 117.78(10) . . ? C131 P4 C141 105.70(13) . . ? C131 P4 C121 103.11(13) . . ? C141 P4 C121 97.42(13) . . ? C131 P4 Ru2 113.85(9) . . ? C141 P4 Ru2 117.68(10) . . ? C121 P4 Ru2 116.86(9) . . ? C10 S1 Ru1 75.55(9) . . ? C23 S2 Ru2 75.81(10) . . ? C10 N1 C11 107.2(2) . . ? C10 N1 Ru1 100.98(16) . . ? C11 N1 Ru1 151.8(2) . . ? C10 N2 C12 106.8(2) . . ? C10 N2 C13 126.2(2) . . ? C12 N2 C13 127.0(2) . . ? C23 N3 C24 106.8(2) . . ? C23 N3 Ru2 100.66(16) . . ? C24 N3 Ru2 152.6(2) . . ? C23 N4 C25 106.5(3) . . ? C23 N4 C26 125.9(3) . . ? C25 N4 C26 127.5(3) . . ? O1 C1 Ru1 176.8(3) . . ? C3 C2 Ru1 128.1(2) . . ? C2 C3 C4 127.2(3) . . ? C5 C4 C3 120.7(3) . . ? C5 C4 C9 120.1(3) . . ? C3 C4 C9 119.2(2) . . ? C4 C5 C6 125.5(3) . . ? C5 C6 C7 112.1(3) . . ? C6 C7 C8 111.0(3) . . ? C9 C8 C7 109.9(3) . . ? C4 C9 C8 113.3(3) . . ? N1 C10 N2 110.1(2) . . ? N1 C10 S1 117.4(2) . . ? N2 C10 S1 132.4(2) . . ? C12 C11 N1 108.6(2) . . ? C11 C12 N2 107.3(2) . . ? O2 C14 Ru2 178.8(3) . . ? C16 C15 Ru2 125.1(2) . . ? C15 C16 C17 128.4(3) . . ? C22 C17 C16 119.7(3) . . ? C22 C17 C18 119.9(3) . . ? C16 C17 C18 120.3(3) . . ? C19 C18 C17 112.9(3) . . ? C20 C19 C18 123.5(5) . . ? C19 C20 C21 122.9(4) . . ? C20 C21 C22 111.4(3) . . ? C17 C22 C21 126.1(3) . . ? N3 C23 N4 110.4(2) . . ? N3 C23 S2 117.4(2) . . ? N4 C23 S2 132.2(2) . . ? C25 C24 N3 108.7(3) . . ? C24 C25 N4 107.6(3) . . ? C36 C31 C32 118.9(3) . . ? C36 C31 P1 120.5(2) . . ? C32 C31 P1 119.6(2) . . ? C33 C32 C31 120.8(3) . . ? C34 C33 C32 119.9(3) . . ? C33 C34 C35 120.1(3) . . ? C34 C35 C36 120.0(3) . . ? C31 C36 C35 120.1(3) . . ? C46 C41 C42 118.7(3) . . ? C46 C41 P1 120.5(2) . . ? C42 C41 P1 120.3(2) . . ? C43 C42 C41 120.2(3) . . ? C44 C43 C42 119.9(3) . . ? C45 C44 C43 120.9(3) . . ? C44 C45 C46 119.5(3) . . ? C41 C46 C45 120.8(3) . . ? C56 C51 C52 118.2(3) . . ? C56 C51 P1 119.5(2) . . ? C52 C51 P1 121.6(2) . . ? C53 C52 C51 121.1(3) . . ? C54 C53 C52 119.9(3) . . ? C53 C54 C55 119.8(3) . . ? C54 C55 C56 120.4(3) . . ? C55 C56 C51 120.5(3) . . ? C66 C61 C62 119.2(3) . . ? C66 C61 P2 122.7(2) . . ? C62 C61 P2 117.7(2) . . ? C63 C62 C61 120.5(3) . . ? C62 C63 C64 120.0(3) . . ? C63 C64 C65 120.2(3) . . ? C64 C65 C66 120.1(3) . . ? C61 C66 C65 120.0(3) . . ? C76 C71 C72 119.6(4) . . ? C76 C71 P2 117.2(3) . . ? C72 C71 P2 123.1(3) . . ? C73 C72 C71 119.3(5) . . ? C74 C73 C72 121.3(6) . . ? C73 C74 C75 120.0(5) . . ? C76 C75 C74 119.3(6) . . ? C75 C76 C71 120.3(5) . . ? C82 C81 C86 118.4(3) . . ? C82 C81 P2 121.1(2) . . ? C86 C81 P2 120.5(2) . . ? C81 C82 C83 121.0(3) . . ? C84 C83 C82 120.2(3) . . ? C85 C84 C83 119.7(3) . . ? C84 C85 C86 120.8(3) . . ? C85 C86 C81 120.0(3) . . ? C96 C91 C92 118.5(3) . . ? C96 C91 P3 119.7(2) . . ? C92 C91 P3 121.8(2) . . ? C91 C92 C93 120.4(3) . . ? C94 C93 C92 120.4(3) . . ? C95 C94 C93 119.9(3) . . ? C94 C95 C96 119.6(3) . . ? C91 C96 C95 121.2(3) . . ? C106 C101 C102 119.2(3) . . ? C106 C101 P3 123.0(2) . . ? C102 C101 P3 117.7(2) . . ? C103 C102 C101 120.2(3) . . ? C104 C103 C102 120.4(3) . . ? C103 C104 C105 119.8(3) . . ? C104 C105 C106 120.4(3) . . ? C101 C106 C105 120.0(3) . . ? C112 C111 C116 118.3(3) . . ? C112 C111 P3 119.0(2) . . ? C116 C111 P3 122.6(2) . . ? C113 C112 C111 120.7(3) . . ? C112 C113 C114 120.2(3) . . ? C115 C114 C113 119.4(3) . . ? C114 C115 C116 121.0(3) . . ? C115 C116 C111 120.4(3) . . ? C122 C121 C126 118.5(3) . . ? C122 C121 P4 122.0(2) . . ? C126 C121 P4 119.3(2) . . ? C121 C122 C123 120.3(3) . . ? C124 C123 C122 120.4(3) . . ? C125 C124 C123 119.4(3) . . ? C126 C125 C124 120.2(3) . . ? C125 C126 C121 121.1(3) . . ? C132 C131 C136 118.2(3) . . ? C132 C131 P4 118.9(2) . . ? C136 C131 P4 122.5(2) . . ? C133 C132 C131 120.9(3) . . ? C134 C133 C132 119.9(3) . . ? C135 C134 C133 120.3(3) . . ? C134 C135 C136 120.1(3) . . ? C135 C136 C131 120.5(3) . . ? C142 C141 C146 117.8(3) . . ? C142 C141 P4 124.1(2) . . ? C146 C141 P4 117.7(2) . . ? C143 C142 C141 121.2(3) . . ? C144 C143 C142 120.1(4) . . ? C143 C144 C145 119.8(3) . . ? C144 C145 C146 120.1(4) . . ? C145 C146 C141 121.1(3) . . ? 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 C41 -177.90(14) . . . . ? C2 Ru1 P1 C41 -87.94(13) . . . . ? N1 Ru1 P1 C41 6.22(12) . . . . ? P2 Ru1 P1 C41 91.9(5) . . . . ? S1 Ru1 P1 C41 72.17(11) . . . . ? C1 Ru1 P1 C51 59.96(14) . . . . ? C2 Ru1 P1 C51 149.91(12) . . . . ? N1 Ru1 P1 C51 -115.92(12) . . . . ? P2 Ru1 P1 C51 -30.2(5) . . . . ? S1 Ru1 P1 C51 -49.97(10) . . . . ? C1 Ru1 P1 C31 -54.88(13) . . . . ? C2 Ru1 P1 C31 35.08(12) . . . . ? N1 Ru1 P1 C31 129.25(11) . . . . ? P2 Ru1 P1 C31 -145.0(5) . . . . ? S1 Ru1 P1 C31 -164.81(10) . . . . ? C1 Ru1 P2 C61 -168.11(14) . . . . ? C2 Ru1 P2 C61 102.07(12) . . . . ? N1 Ru1 P2 C61 7.80(12) . . . . ? P1 Ru1 P2 C61 -77.8(5) . . . . ? S1 Ru1 P2 C61 -58.02(10) . . . . ? C1 Ru1 P2 C71 71.55(15) . . . . ? C2 Ru1 P2 C71 -18.26(14) . . . . ? N1 Ru1 P2 C71 -112.54(13) . . . . ? P1 Ru1 P2 C71 161.9(5) . . . . ? S1 Ru1 P2 C71 -178.36(12) . . . . ? C1 Ru1 P2 C81 -48.22(14) . . . . ? C2 Ru1 P2 C81 -138.03(12) . . . . ? N1 Ru1 P2 C81 127.69(12) . . . . ? P1 Ru1 P2 C81 42.1(5) . . . . ? S1 Ru1 P2 C81 61.87(10) . . . . ? C14 Ru2 P3 C101 -170.50(14) . . . . ? C15 Ru2 P3 C101 97.62(13) . . . . ? N3 Ru2 P3 C101 2.82(12) . . . . ? P4 Ru2 P3 C101 -40(3) . . . . ? S2 Ru2 P3 C101 -63.24(10) . . . . ? C14 Ru2 P3 C111 68.61(13) . . . . ? C15 Ru2 P3 C111 -23.27(12) . . . . ? N3 Ru2 P3 C111 -118.08(12) . . . . ? P4 Ru2 P3 C111 -161(15) . . . . ? S2 Ru2 P3 C111 175.87(10) . . . . ? C14 Ru2 P3 C91 -48.67(13) . . . . ? C15 Ru2 P3 C91 -140.55(12) . . . . ? N3 Ru2 P3 C91 124.64(12) . . . . ? P4 Ru2 P3 C91 82(3) . . . . ? S2 Ru2 P3 C91 58.59(10) . . . . ? C14 Ru2 P4 C131 172.73(14) . . . . ? C15 Ru2 P4 C131 -95.38(12) . . . . ? N3 Ru2 P4 C131 -0.57(12) . . . . ? P3 Ru2 P4 C131 42(3) . . . . ? S2 Ru2 P4 C131 65.48(10) . . . . ? C14 Ru2 P4 C141 -62.80(14) . . . . ? C15 Ru2 P4 C141 29.08(13) . . . . ? N3 Ru2 P4 C141 123.90(13) . . . . ? P3 Ru2 P4 C141 167(15) . . . . ? S2 Ru2 P4 C141 -170.06(11) . . . . ? C14 Ru2 P4 C121 52.61(13) . . . . ? C15 Ru2 P4 C121 144.49(12) . . . . ? N3 Ru2 P4 C121 -120.70(12) . . . . ? P3 Ru2 P4 C121 -78(3) . . . . ? S2 Ru2 P4 C121 -54.65(10) . . . . ? C1 Ru1 S1 C10 177.77(13) . . . . ? C2 Ru1 S1 C10 8.3(2) . . . . ? N1 Ru1 S1 C10 -1.71(11) . . . . ? P1 Ru1 S1 C10 -89.45(10) . . . . ? P2 Ru1 S1 C10 91.56(10) . . . . ? C14 Ru2 S2 C23 178.81(13) . . . . ? C15 Ru2 S2 C23 5.4(2) . . . . ? N3 Ru2 S2 C23 -0.64(12) . . . . ? P3 Ru2 S2 C23 91.58(10) . . . . ? P4 Ru2 S2 C23 -88.22(10) . . . . ? C1 Ru1 N1 C10 -4.6(16) . . . . ? C2 Ru1 N1 C10 -174.36(17) . . . . ? P1 Ru1 N1 C10 92.89(16) . . . . ? P2 Ru1 N1 C10 -84.11(16) . . . . ? S1 Ru1 N1 C10 2.20(15) . . . . ? C1 Ru1 N1 C11 177(13) . . . . ? C2 Ru1 N1 C11 7.3(4) . . . . ? P1 Ru1 N1 C11 -85.5(4) . . . . ? P2 Ru1 N1 C11 97.5(4) . . . . ? S1 Ru1 N1 C11 -176.2(4) . . . . ? C14 Ru2 N3 C23 -3.7(10) . . . . ? C15 Ru2 N3 C23 -177.20(18) . . . . ? P3 Ru2 N3 C23 -85.33(17) . . . . ? P4 Ru2 N3 C23 94.33(17) . . . . ? S2 Ru2 N3 C23 0.82(15) . . . . ? C14 Ru2 N3 C24 177.7(8) . . . . ? C15 Ru2 N3 C24 4.2(5) . . . . ? P3 Ru2 N3 C24 96.0(4) . . . . ? P4 Ru2 N3 C24 -84.3(4) . . . . ? S2 Ru2 N3 C24 -177.8(5) . . . . ? C2 Ru1 C1 O1 25(5) . . . . ? N1 Ru1 C1 O1 -145(4) . . . . ? P1 Ru1 C1 O1 118(5) . . . . ? P2 Ru1 C1 O1 -65(5) . . . . ? S1 Ru1 C1 O1 -152(5) . . . . ? C1 Ru1 C2 C3 162.4(3) . . . . ? N1 Ru1 C2 C3 -18.3(3) . . . . ? P1 Ru1 C2 C3 69.7(3) . . . . ? P2 Ru1 C2 C3 -110.3(3) . . . . ? S1 Ru1 C2 C3 -27.5(4) . . . . ? Ru1 C2 C3 C4 171.7(2) . . . . ? C2 C3 C4 C5 -175.8(3) . . . . ? C2 C3 C4 C9 2.1(5) . . . . ? C3 C4 C5 C6 178.8(3) . . . . ? C9 C4 C5 C6 0.9(5) . . . . ? C4 C5 C6 C7 10.9(5) . . . . ? C5 C6 C7 C8 -41.3(4) . . . . ? C6 C7 C8 C9 61.0(4) . . . . ? C5 C4 C9 C8 18.6(4) . . . . ? C3 C4 C9 C8 -159.3(3) . . . . ? C7 C8 C9 C4 -48.8(4) . . . . ? C11 N1 C10 N2 -1.7(3) . . . . ? Ru1 N1 C10 N2 179.14(18) . . . . ? C11 N1 C10 S1 175.77(19) . . . . ? Ru1 N1 C10 S1 -3.4(2) . . . . ? C12 N2 C10 N1 1.7(3) . . . . ? C13 N2 C10 N1 -179.5(3) . . . . ? C12 N2 C10 S1 -175.2(2) . . . . ? C13 N2 C10 S1 3.6(5) . . . . ? Ru1 S1 C10 N1 2.87(19) . . . . ? Ru1 S1 C10 N2 179.6(3) . . . . ? C10 N1 C11 C12 1.0(3) . . . . ? Ru1 N1 C11 C12 179.3(3) . . . . ? N1 C11 C12 N2 0.1(3) . . . . ? C10 N2 C12 C11 -1.1(3) . . . . ? C13 N2 C12 C11 -179.9(3) . . . . ? C15 Ru2 C14 O2 63(14) . . . . ? N3 Ru2 C14 O2 -110(14) . . . . ? P3 Ru2 C14 O2 -28(14) . . . . ? P4 Ru2 C14 O2 152(14) . . . . ? S2 Ru2 C14 O2 -114(14) . . . . ? C14 Ru2 C15 C16 157.5(3) . . . . ? N3 Ru2 C15 C16 -23.3(3) . . . . ? P3 Ru2 C15 C16 -114.2(2) . . . . ? P4 Ru2 C15 C16 65.5(2) . . . . ? S2 Ru2 C15 C16 -28.8(4) . . . . ? Ru2 C15 C16 C17 178.6(2) . . . . ? C15 C16 C17 C22 179.5(3) . . . . ? C15 C16 C17 C18 -3.7(5) . . . . ? C22 C17 C18 C19 4.8(6) . . . . ? C16 C17 C18 C19 -172.0(5) . . . . ? C17 C18 C19 C20 -16.6(11) . . . . ? C18 C19 C20 C21 23.6(13) . . . . ? C19 C20 C21 C22 -16.4(10) . . . . ? C16 C17 C22 C21 176.6(3) . . . . ? C18 C17 C22 C21 -0.2(5) . . . . ? C20 C21 C22 C17 4.8(6) . . . . ? C24 N3 C23 N4 -1.0(3) . . . . ? Ru2 N3 C23 N4 179.62(19) . . . . ? C24 N3 C23 S2 178.1(2) . . . . ? Ru2 N3 C23 S2 -1.3(2) . . . . ? C25 N4 C23 N3 1.1(3) . . . . ? C26 N4 C23 N3 -177.5(3) . . . . ? C25 N4 C23 S2 -177.8(3) . . . . ? C26 N4 C23 S2 3.6(5) . . . . ? Ru2 S2 C23 N3 1.1(2) . . . . ? Ru2 S2 C23 N4 180.0(3) . . . . ? C23 N3 C24 C25 0.5(3) . . . . ? Ru2 N3 C24 C25 179.2(3) . . . . ? N3 C24 C25 N4 0.1(4) . . . . ? C23 N4 C25 C24 -0.7(3) . . . . ? C26 N4 C25 C24 177.8(3) . . . . ? C41 P1 C31 C36 145.1(2) . . . . ? C51 P1 C31 C36 -108.1(2) . . . . ? Ru1 P1 C31 C36 18.1(3) . . . . ? C41 P1 C31 C32 -46.3(3) . . . . ? C51 P1 C31 C32 60.5(2) . . . . ? Ru1 P1 C31 C32 -173.29(19) . . . . ? C36 C31 C32 C33 3.4(4) . . . . ? P1 C31 C32 C33 -165.3(2) . . . . ? C31 C32 C33 C34 -0.3(4) . . . . ? C32 C33 C34 C35 -3.2(5) . . . . ? C33 C34 C35 C36 3.5(4) . . . . ? C32 C31 C36 C35 -3.1(4) . . . . ? P1 C31 C36 C35 165.5(2) . . . . ? C34 C35 C36 C31 -0.3(4) . . . . ? C51 P1 C41 C46 -140.8(2) . . . . ? C31 P1 C41 C46 -40.9(3) . . . . ? Ru1 P1 C41 C46 89.9(2) . . . . ? C51 P1 C41 C42 47.5(3) . . . . ? C31 P1 C41 C42 147.4(2) . . . . ? Ru1 P1 C41 C42 -81.8(2) . . . . ? C46 C41 C42 C43 1.0(4) . . . . ? P1 C41 C42 C43 172.8(2) . . . . ? C41 C42 C43 C44 -0.4(5) . . . . ? C42 C43 C44 C45 -0.7(5) . . . . ? C43 C44 C45 C46 1.2(5) . . . . ? C42 C41 C46 C45 -0.5(4) . . . . ? P1 C41 C46 C45 -172.3(2) . . . . ? C44 C45 C46 C41 -0.5(5) . . . . ? C41 P1 C51 C56 -164.4(2) . . . . ? C31 P1 C51 C56 89.0(2) . . . . ? Ru1 P1 C51 C56 -38.3(3) . . . . ? C41 P1 C51 C52 25.6(3) . . . . ? C31 P1 C51 C52 -81.1(2) . . . . ? Ru1 P1 C51 C52 151.7(2) . . . . ? C56 C51 C52 C53 -0.8(4) . . . . ? P1 C51 C52 C53 169.4(2) . . . . ? C51 C52 C53 C54 -0.7(5) . . . . ? C52 C53 C54 C55 1.3(5) . . . . ? C53 C54 C55 C56 -0.3(5) . . . . ? C54 C55 C56 C51 -1.2(5) . . . . ? C52 C51 C56 C55 1.7(4) . . . . ? P1 C51 C56 C55 -168.6(2) . . . . ? C71 P2 C61 C66 -124.0(3) . . . . ? C81 P2 C61 C66 -17.2(3) . . . . ? Ru1 P2 C61 C66 109.8(2) . . . . ? C71 P2 C61 C62 63.7(2) . . . . ? C81 P2 C61 C62 170.6(2) . . . . ? Ru1 P2 C61 C62 -62.4(2) . . . . ? C66 C61 C62 C63 -0.1(4) . . . . ? P2 C61 C62 C63 172.4(2) . . . . ? C61 C62 C63 C64 -0.5(5) . . . . ? C62 C63 C64 C65 0.9(5) . . . . ? C63 C64 C65 C66 -0.7(5) . . . . ? C62 C61 C66 C65 0.3(4) . . . . ? P2 C61 C66 C65 -171.8(2) . . . . ? C64 C65 C66 C61 0.0(5) . . . . ? C61 P2 C71 C76 179.3(3) . . . . ? C81 P2 C71 C76 71.0(3) . . . . ? Ru1 P2 C71 C76 -56.5(3) . . . . ? C61 P2 C71 C72 -2.5(3) . . . . ? C81 P2 C71 C72 -110.7(3) . . . . ? Ru1 P2 C71 C72 121.8(3) . . . . ? C76 C71 C72 C73 3.2(5) . . . . ? P2 C71 C72 C73 -175.0(3) . . . . ? C71 C72 C73 C74 0.2(7) . . . . ? C72 C73 C74 C75 -3.1(8) . . . . ? C73 C74 C75 C76 2.6(8) . . . . ? C74 C75 C76 C71 0.8(6) . . . . ? C72 C71 C76 C75 -3.7(5) . . . . ? P2 C71 C76 C75 174.6(3) . . . . ? C61 P2 C81 C82 110.1(2) . . . . ? C71 P2 C81 C82 -140.9(3) . . . . ? Ru1 P2 C81 C82 -14.2(3) . . . . ? C61 P2 C81 C86 -68.1(3) . . . . ? C71 P2 C81 C86 40.9(3) . . . . ? Ru1 P2 C81 C86 167.6(2) . . . . ? C86 C81 C82 C83 1.0(4) . . . . ? P2 C81 C82 C83 -177.3(2) . . . . ? C81 C82 C83 C84 -0.1(5) . . . . ? C82 C83 C84 C85 -0.2(5) . . . . ? C83 C84 C85 C86 -0.4(5) . . . . ? C84 C85 C86 C81 1.3(5) . . . . ? C82 C81 C86 C85 -1.5(5) . . . . ? P2 C81 C86 C85 176.8(3) . . . . ? C101 P3 C91 C96 -62.3(3) . . . . ? C111 P3 C91 C96 44.6(3) . . . . ? Ru2 P3 C91 C96 170.5(2) . . . . ? C101 P3 C91 C92 119.4(2) . . . . ? C111 P3 C91 C92 -133.6(2) . . . . ? Ru2 P3 C91 C92 -7.8(3) . . . . ? C96 C91 C92 C93 -0.2(4) . . . . ? P3 C91 C92 C93 178.1(2) . . . . ? C91 C92 C93 C94 -0.5(5) . . . . ? C92 C93 C94 C95 1.2(5) . . . . ? C93 C94 C95 C96 -1.3(5) . . . . ? C92 C91 C96 C95 0.0(4) . . . . ? P3 C91 C96 C95 -178.3(2) . . . . ? C94 C95 C96 C91 0.7(5) . . . . ? C111 P3 C101 C106 -122.5(3) . . . . ? C91 P3 C101 C106 -19.1(3) . . . . ? Ru2 P3 C101 C106 110.3(2) . . . . ? C111 P3 C101 C102 61.6(3) . . . . ? C91 P3 C101 C102 165.0(2) . . . . ? Ru2 P3 C101 C102 -65.6(2) . . . . ? C106 C101 C102 C103 1.2(5) . . . . ? P3 C101 C102 C103 177.3(3) . . . . ? C101 C102 C103 C104 -0.9(5) . . . . ? C102 C103 C104 C105 0.5(6) . . . . ? C103 C104 C105 C106 -0.6(6) . . . . ? C102 C101 C106 C105 -1.3(5) . . . . ? P3 C101 C106 C105 -177.1(3) . . . . ? C104 C105 C106 C101 1.0(6) . . . . ? C101 P3 C111 C112 -172.7(2) . . . . ? C91 P3 C111 C112 80.8(2) . . . . ? Ru2 P3 C111 C112 -46.4(2) . . . . ? C101 P3 C111 C116 10.1(3) . . . . ? C91 P3 C111 C116 -96.5(2) . . . . ? Ru2 P3 C111 C116 136.4(2) . . . . ? C116 C111 C112 C113 -1.7(4) . . . . ? P3 C111 C112 C113 -179.0(2) . . . . ? C111 C112 C113 C114 0.6(5) . . . . ? C112 C113 C114 C115 1.0(5) . . . . ? C113 C114 C115 C116 -1.5(5) . . . . ? C114 C115 C116 C111 0.4(5) . . . . ? C112 C111 C116 C115 1.2(4) . . . . ? P3 C111 C116 C115 178.4(2) . . . . ? C131 P4 C121 C122 -131.0(2) . . . . ? C141 P4 C121 C122 120.9(3) . . . . ? Ru2 P4 C121 C122 -5.4(3) . . . . ? C131 P4 C121 C126 53.4(3) . . . . ? C141 P4 C121 C126 -54.7(3) . . . . ? Ru2 P4 C121 C126 179.1(2) . . . . ? C126 C121 C122 C123 1.9(4) . . . . ? P4 C121 C122 C123 -173.6(2) . . . . ? C121 C122 C123 C124 -0.7(5) . . . . ? C122 C123 C124 C125 -0.8(5) . . . . ? C123 C124 C125 C126 1.0(5) . . . . ? C124 C125 C126 C121 0.3(5) . . . . ? C122 C121 C126 C125 -1.8(5) . . . . ? P4 C121 C126 C125 173.9(3) . . . . ? C141 P4 C131 C132 142.3(2) . . . . ? C121 P4 C131 C132 40.6(3) . . . . ? Ru2 P4 C131 C132 -87.0(2) . . . . ? C141 P4 C131 C136 -44.8(3) . . . . ? C121 P4 C131 C136 -146.5(2) . . . . ? Ru2 P4 C131 C136 85.9(2) . . . . ? C136 C131 C132 C133 0.6(4) . . . . ? P4 C131 C132 C133 173.8(2) . . . . ? C131 C132 C133 C134 1.5(5) . . . . ? C132 C133 C134 C135 -1.9(5) . . . . ? C133 C134 C135 C136 0.2(5) . . . . ? C134 C135 C136 C131 1.9(5) . . . . ? C132 C131 C136 C135 -2.2(4) . . . . ? P4 C131 C136 C135 -175.2(2) . . . . ? C131 P4 C141 C142 -15.9(3) . . . . ? C121 P4 C141 C142 90.0(3) . . . . ? Ru2 P4 C141 C142 -144.3(2) . . . . ? C131 P4 C141 C146 172.1(2) . . . . ? C121 P4 C141 C146 -82.0(3) . . . . ? Ru2 P4 C141 C146 43.7(3) . . . . ? C146 C141 C142 C143 0.0(5) . . . . ? P4 C141 C142 C143 -172.0(3) . . . . ? C141 C142 C143 C144 1.2(6) . . . . ? C142 C143 C144 C145 -1.0(6) . . . . ? C143 C144 C145 C146 -0.3(6) . . . . ? C144 C145 C146 C141 1.6(6) . . . . ? C142 C141 C146 C145 -1.4(5) . . . . ? P4 C141 C146 C145 171.1(3) . . . . ? _diffrn_measured_fraction_theta_max 0.958 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 1.238 _refine_diff_density_min -0.976 _refine_diff_density_rms 0.092 #===END data_str12 _database_code_depnum_ccdc_archive 'CCDC 262803' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C49 H44 Cl4 N2 O P2 Ru S' _chemical_formula_weight 1013.73 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' N N 0.0061 0.0033 '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' S S 0.1246 0.1234 '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' Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M P2(1)/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 23.5333(18) _cell_length_b 10.4216(8) _cell_length_c 19.0208(15) _cell_angle_alpha 90.00 _cell_angle_beta 100.4770(10) _cell_angle_gamma 90.00 _cell_volume 4587.2(6) _cell_formula_units_Z 4 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description needle _exptl_crystal_colour 'pale yellow' _exptl_crystal_size_max 0.44 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.08 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.468 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2072 _exptl_absorpt_coefficient_mu 0.730 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.7396 _exptl_absorpt_correction_T_max 0.9439 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(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 'Bruker SMART APEX diffractometer' _diffrn_measurement_method '\w rotation with narrow frames' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 39496 _diffrn_reflns_av_R_equivalents 0.0347 _diffrn_reflns_av_sigmaI/netI 0.0348 _diffrn_reflns_limit_h_min -31 _diffrn_reflns_limit_h_max 31 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_theta_min 1.76 _diffrn_reflns_theta_max 28.29 _reflns_number_total 10943 _reflns_number_gt 9161 _reflns_threshold_expression I>2\s(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT' _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^)+(0.0487P)^2^+4.7415P] 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 10943 _refine_ls_number_parameters 541 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0544 _refine_ls_R_factor_gt 0.0434 _refine_ls_wR_factor_ref 0.1056 _refine_ls_wR_factor_gt 0.0997 _refine_ls_goodness_of_fit_ref 1.029 _refine_ls_restrained_S_all 1.029 _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 Ru1 Ru 0.247676(8) 0.503095(17) 0.113871(9) 0.01410(6) Uani 1 1 d . . . S1 S 0.24284(3) 0.29069(6) 0.18377(3) 0.01994(13) Uani 1 1 d . . . P1 P 0.14635(3) 0.50232(6) 0.06959(3) 0.01596(12) Uani 1 1 d . . . P2 P 0.34841(3) 0.49065(6) 0.15677(3) 0.01711(13) Uani 1 1 d . . . N1 N 0.23190(8) 0.52959(19) 0.22286(10) 0.0175(4) Uani 1 1 d . . . N2 N 0.22934(9) 0.3994(2) 0.31409(11) 0.0247(5) Uani 1 1 d . . . C1 C 0.25835(10) 0.4575(2) 0.02478(13) 0.0209(5) Uani 1 1 d . . . O1 O 0.26463(9) 0.4304(2) -0.03243(10) 0.0352(5) Uani 1 1 d . . . C2 C 0.25373(10) 0.6962(2) 0.08933(13) 0.0186(5) Uani 1 1 d . . . C3 C 0.23041(11) 0.7894(2) 0.12863(14) 0.0239(5) Uani 1 1 d . . . H3A H 0.2125 0.7627 0.1671 0.029 Uiso 1 1 calc R . . C4 C 0.23235(12) 0.9198(3) 0.11368(17) 0.0328(6) Uani 1 1 d . . . H4A H 0.2158 0.9797 0.1417 0.039 Uiso 1 1 calc R . . C5 C 0.25807(12) 0.9631(3) 0.05858(17) 0.0333(7) Uani 1 1 d . . . H5A H 0.2591 1.0521 0.0481 0.040 Uiso 1 1 calc R . . C6 C 0.28228(11) 0.8741(3) 0.01906(15) 0.0292(6) Uani 1 1 d . . . H6A H 0.3008 0.9023 -0.0186 0.035 Uiso 1 1 calc R . . C7 C 0.27980(10) 0.7442(2) 0.03369(13) 0.0224(5) Uani 1 1 d . . . H7A H 0.2963 0.6852 0.0051 0.027 Uiso 1 1 calc R . . C8 C 0.23365(10) 0.4081(2) 0.24410(12) 0.0187(5) Uani 1 1 d . . . C9 C 0.22616(10) 0.6026(3) 0.28191(13) 0.0228(5) Uani 1 1 d . . . H9A H 0.2238 0.6936 0.2830 0.027 Uiso 1 1 calc R . . C10 C 0.22440(12) 0.5235(3) 0.33766(14) 0.0277(6) Uani 1 1 d . . . H10A H 0.2205 0.5486 0.3845 0.033 Uiso 1 1 calc R . . C11 C 0.23670(14) 0.2832(3) 0.35692(15) 0.0370(7) Uani 1 1 d . . . H11A H 0.2390 0.2091 0.3259 0.055 Uiso 1 1 calc R . . H11B H 0.2037 0.2729 0.3813 0.055 Uiso 1 1 calc R . . H11C H 0.2724 0.2893 0.3925 0.055 Uiso 1 1 calc R . . C21 C 0.12399(10) 0.3741(2) 0.00419(12) 0.0181(5) Uani 1 1 d . . . C22 C 0.08662(11) 0.3959(3) -0.06043(13) 0.0229(5) Uani 1 1 d . . . H22A H 0.0706 0.4789 -0.0710 0.027 Uiso 1 1 calc R . . C23 C 0.07261(12) 0.2970(3) -0.10948(14) 0.0280(6) Uani 1 1 d . . . H23A H 0.0476 0.3131 -0.1537 0.034 Uiso 1 1 calc R . . C24 C 0.09488(12) 0.1752(3) -0.09431(14) 0.0293(6) Uani 1 1 d . . . H24A H 0.0858 0.1082 -0.1284 0.035 Uiso 1 1 calc R . . C25 C 0.13043(12) 0.1514(3) -0.02929(14) 0.0285(6) Uani 1 1 d . . . H25A H 0.1445 0.0671 -0.0178 0.034 Uiso 1 1 calc R . . C26 C 0.14557(11) 0.2507(2) 0.01913(14) 0.0232(5) Uani 1 1 d . . . H26A H 0.1710 0.2342 0.0630 0.028 Uiso 1 1 calc R . . C31 C 0.11286(10) 0.6429(2) 0.02093(12) 0.0184(5) Uani 1 1 d . . . C32 C 0.13941(11) 0.6956(3) -0.03245(13) 0.0232(5) Uani 1 1 d . . . H32A H 0.1752 0.6619 -0.0405 0.028 Uiso 1 1 calc R . . C33 C 0.11394(12) 0.7965(3) -0.07345(15) 0.0303(6) Uani 1 1 d . . . H33A H 0.1321 0.8311 -0.1099 0.036 Uiso 1 1 calc R . . C34 C 0.06210(12) 0.8478(3) -0.06191(16) 0.0327(6) Uani 1 1 d . . . H34A H 0.0449 0.9174 -0.0902 0.039 Uiso 1 1 calc R . . C35 C 0.03575(12) 0.7972(3) -0.00924(15) 0.0306(6) Uani 1 1 d . . . H35A H 0.0004 0.8326 -0.0008 0.037 Uiso 1 1 calc R . . C36 C 0.06072(11) 0.6942(3) 0.03180(14) 0.0246(5) Uani 1 1 d . . . H36A H 0.0419 0.6587 0.0675 0.030 Uiso 1 1 calc R . . C41 C 0.10052(10) 0.4788(2) 0.13648(13) 0.0191(5) Uani 1 1 d . . . C42 C 0.06607(11) 0.3715(3) 0.13773(14) 0.0281(6) Uani 1 1 d . . . H42A H 0.0673 0.3039 0.1046 0.034 Uiso 1 1 calc R . . C43 C 0.02963(13) 0.3626(3) 0.18746(16) 0.0388(7) Uani 1 1 d . . . H43A H 0.0056 0.2893 0.1875 0.047 Uiso 1 1 calc R . . C44 C 0.02788(12) 0.4584(3) 0.23648(15) 0.0369(7) Uani 1 1 d . . . H44A H 0.0029 0.4512 0.2704 0.044 Uiso 1 1 calc R . . C45 C 0.06268(12) 0.5656(3) 0.23636(14) 0.0330(7) Uani 1 1 d . . . H45A H 0.0617 0.6321 0.2703 0.040 Uiso 1 1 calc R . . C46 C 0.09878(10) 0.5759(3) 0.18681(13) 0.0236(5) Uani 1 1 d . . . H46A H 0.1226 0.6495 0.1870 0.028 Uiso 1 1 calc R . . C51 C 0.36729(10) 0.5098(2) 0.25347(13) 0.0205(5) Uani 1 1 d . . . C52 C 0.35807(10) 0.6272(3) 0.28477(14) 0.0244(5) Uani 1 1 d . . . H52A H 0.3430 0.6975 0.2553 0.029 Uiso 1 1 calc R . . C53 C 0.37074(11) 0.6426(3) 0.35847(15) 0.0321(6) Uani 1 1 d . . . H53A H 0.3658 0.7239 0.3791 0.039 Uiso 1 1 calc R . . C54 C 0.39039(12) 0.5399(4) 0.40172(15) 0.0372(7) Uani 1 1 d . . . H54A H 0.3994 0.5505 0.4521 0.045 Uiso 1 1 calc R . . C55 C 0.39697(12) 0.4217(3) 0.37172(15) 0.0347(7) Uani 1 1 d . . . H55A H 0.4091 0.3502 0.4017 0.042 Uiso 1 1 calc R . . C56 C 0.38606(11) 0.4061(3) 0.29813(14) 0.0265(6) Uani 1 1 d . . . H56A H 0.3914 0.3246 0.2780 0.032 Uiso 1 1 calc R . . C61 C 0.38655(10) 0.3445(2) 0.13939(13) 0.0209(5) Uani 1 1 d . . . C62 C 0.35976(11) 0.2431(3) 0.09987(15) 0.0281(6) Uani 1 1 d . . . H62A H 0.3190 0.2442 0.0844 0.034 Uiso 1 1 calc R . . C63 C 0.39177(14) 0.1391(3) 0.08240(18) 0.0392(7) Uani 1 1 d . . . H63A H 0.3728 0.0694 0.0556 0.047 Uiso 1 1 calc R . . C64 C 0.45096(13) 0.1377(3) 0.10406(18) 0.0384(7) Uani 1 1 d . . . H64A H 0.4729 0.0677 0.0913 0.046 Uiso 1 1 calc R . . C65 C 0.47845(12) 0.2373(3) 0.14421(16) 0.0347(7) Uani 1 1 d . . . H65A H 0.5192 0.2352 0.1598 0.042 Uiso 1 1 calc R . . C66 C 0.44680(11) 0.3400(3) 0.16174(15) 0.0281(6) Uani 1 1 d . . . H66A H 0.4660 0.4085 0.1893 0.034 Uiso 1 1 calc R . . C71 C 0.39525(10) 0.6030(2) 0.11913(13) 0.0212(5) Uani 1 1 d . . . C72 C 0.40239(12) 0.5789(3) 0.04879(15) 0.0311(6) Uani 1 1 d . . . H72A H 0.3824 0.5095 0.0230 0.037 Uiso 1 1 calc R . . C73 C 0.43839(12) 0.6555(3) 0.01667(16) 0.0383(7) Uani 1 1 d . . . H73A H 0.4430 0.6382 -0.0310 0.046 Uiso 1 1 calc R . . C74 C 0.46743(13) 0.7565(4) 0.05337(18) 0.0460(9) Uani 1 1 d . . . H74A H 0.4919 0.8092 0.0311 0.055 Uiso 1 1 calc R . . C75 C 0.46090(14) 0.7808(3) 0.12255(18) 0.0453(8) Uani 1 1 d . . . H75A H 0.4812 0.8502 0.1480 0.054 Uiso 1 1 calc R . . C76 C 0.42485(12) 0.7048(3) 0.15566(16) 0.0305(6) Uani 1 1 d . . . H76A H 0.4205 0.7228 0.2034 0.037 Uiso 1 1 calc R . . Cl1 Cl 0.08577(4) 0.50074(10) 0.64150(5) 0.0553(2) Uani 1 1 d . . . Cl2 Cl 0.13839(4) 0.56671(11) 0.78685(5) 0.0628(3) Uani 1 1 d . . . Cl3 Cl 0.30176(5) 0.53457(10) 0.80759(6) 0.0640(3) Uani 1 1 d . . . Cl4 Cl 0.41851(5) 0.46966(13) 0.78955(8) 0.0819(4) Uani 1 1 d . . . C81 C 0.12282(16) 0.4431(4) 0.72385(19) 0.0498(9) Uani 1 1 d . . . H81A H 0.0990 0.3771 0.7422 0.060 Uiso 1 1 calc R . . H81B H 0.1593 0.4020 0.7169 0.060 Uiso 1 1 calc R . . C82 C 0.34607(15) 0.4856(3) 0.7482(2) 0.0474(9) Uani 1 1 d . . . H82A H 0.3433 0.5490 0.7090 0.057 Uiso 1 1 calc R . . H82B H 0.3320 0.4022 0.7269 0.057 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 Ru1 0.01251(10) 0.01637(10) 0.01354(10) -0.00054(7) 0.00269(7) -0.00034(7) S1 0.0208(3) 0.0193(3) 0.0201(3) 0.0020(2) 0.0046(2) 0.0009(2) P1 0.0138(3) 0.0183(3) 0.0158(3) 0.0003(2) 0.0026(2) -0.0009(2) P2 0.0139(3) 0.0188(3) 0.0184(3) -0.0001(2) 0.0024(2) -0.0001(2) N1 0.0150(10) 0.0207(10) 0.0166(10) -0.0018(8) 0.0022(8) 0.0003(8) N2 0.0240(11) 0.0343(13) 0.0167(10) 0.0041(9) 0.0061(8) 0.0044(9) C1 0.0163(12) 0.0250(12) 0.0215(12) -0.0020(10) 0.0037(9) -0.0028(10) O1 0.0379(12) 0.0454(13) 0.0243(10) -0.0119(9) 0.0116(8) -0.0060(9) C2 0.0132(11) 0.0217(12) 0.0197(11) 0.0008(9) 0.0000(9) -0.0024(9) C3 0.0217(12) 0.0220(12) 0.0286(13) 0.0004(10) 0.0063(10) -0.0018(10) C4 0.0278(14) 0.0223(14) 0.0491(18) -0.0024(12) 0.0090(13) 0.0042(11) C5 0.0293(15) 0.0217(13) 0.0474(18) 0.0112(12) 0.0033(13) -0.0042(11) C6 0.0198(13) 0.0344(15) 0.0325(14) 0.0156(12) 0.0024(11) -0.0031(11) C7 0.0192(12) 0.0243(13) 0.0233(13) 0.0031(10) 0.0023(10) 0.0017(10) C8 0.0135(11) 0.0254(13) 0.0178(11) 0.0023(9) 0.0039(9) 0.0005(9) C9 0.0182(12) 0.0292(13) 0.0204(12) -0.0057(10) 0.0021(9) 0.0041(10) C10 0.0242(13) 0.0413(16) 0.0183(12) -0.0040(11) 0.0053(10) 0.0065(11) C11 0.0437(18) 0.0434(18) 0.0263(15) 0.0129(13) 0.0129(13) 0.0073(14) C21 0.0136(11) 0.0231(12) 0.0179(11) -0.0026(9) 0.0037(9) -0.0052(9) C22 0.0226(13) 0.0244(13) 0.0208(12) 0.0019(10) 0.0016(10) -0.0029(10) C23 0.0279(14) 0.0344(15) 0.0192(12) -0.0002(11) -0.0021(10) -0.0065(11) C24 0.0324(15) 0.0300(14) 0.0244(13) -0.0088(11) 0.0024(11) -0.0069(12) C25 0.0308(14) 0.0227(13) 0.0305(14) -0.0029(11) 0.0011(11) -0.0001(11) C26 0.0222(12) 0.0231(12) 0.0221(12) -0.0017(10) -0.0016(10) -0.0009(10) C31 0.0158(11) 0.0180(11) 0.0197(11) -0.0002(9) -0.0010(9) -0.0002(9) C32 0.0161(12) 0.0294(13) 0.0228(12) 0.0045(10) -0.0002(9) -0.0039(10) C33 0.0252(14) 0.0347(15) 0.0283(14) 0.0121(12) -0.0029(11) -0.0103(11) C34 0.0317(15) 0.0243(14) 0.0369(16) 0.0107(12) -0.0080(12) -0.0021(11) C35 0.0280(14) 0.0292(14) 0.0321(15) 0.0021(12) -0.0015(11) 0.0089(11) C36 0.0216(13) 0.0275(13) 0.0239(13) 0.0021(10) 0.0018(10) 0.0023(10) C41 0.0125(11) 0.0262(13) 0.0185(11) 0.0035(9) 0.0028(9) 0.0018(9) C42 0.0266(14) 0.0300(14) 0.0291(14) 0.0031(11) 0.0091(11) -0.0056(11) C43 0.0277(15) 0.0517(19) 0.0390(17) 0.0103(15) 0.0116(13) -0.0117(14) C44 0.0182(13) 0.071(2) 0.0232(14) 0.0126(14) 0.0079(11) 0.0034(14) C45 0.0221(13) 0.057(2) 0.0192(13) -0.0013(13) 0.0018(10) 0.0106(13) C46 0.0158(12) 0.0343(15) 0.0205(12) -0.0002(11) 0.0026(9) 0.0030(10) C51 0.0128(11) 0.0305(14) 0.0175(11) -0.0008(10) 0.0009(9) -0.0030(10) C52 0.0162(12) 0.0304(14) 0.0259(13) -0.0026(11) 0.0023(10) -0.0030(10) C53 0.0214(13) 0.0467(18) 0.0286(14) -0.0139(13) 0.0055(11) -0.0068(12) C54 0.0203(14) 0.071(2) 0.0197(13) -0.0037(14) 0.0023(11) -0.0041(14) C55 0.0199(13) 0.060(2) 0.0240(14) 0.0146(14) 0.0030(11) 0.0047(13) C56 0.0196(12) 0.0318(14) 0.0283(14) 0.0044(11) 0.0046(10) 0.0017(11) C61 0.0186(12) 0.0218(12) 0.0233(12) 0.0007(10) 0.0064(10) 0.0020(9) C62 0.0213(13) 0.0275(14) 0.0378(15) -0.0068(12) 0.0114(11) -0.0017(11) C63 0.0376(17) 0.0279(15) 0.057(2) -0.0115(14) 0.0200(15) -0.0007(13) C64 0.0365(17) 0.0308(16) 0.0536(19) 0.0019(14) 0.0235(15) 0.0126(13) C65 0.0217(14) 0.0428(17) 0.0408(17) 0.0050(14) 0.0087(12) 0.0116(12) C66 0.0197(13) 0.0323(15) 0.0327(14) -0.0011(12) 0.0057(11) 0.0038(11) C71 0.0137(11) 0.0247(13) 0.0248(13) 0.0052(10) 0.0023(9) -0.0003(9) C72 0.0236(14) 0.0412(17) 0.0283(14) 0.0073(12) 0.0041(11) -0.0014(12) C73 0.0237(14) 0.061(2) 0.0314(15) 0.0178(15) 0.0081(12) -0.0009(14) C74 0.0270(15) 0.063(2) 0.0467(19) 0.0303(17) 0.0028(13) -0.0149(15) C75 0.0364(17) 0.048(2) 0.0473(19) 0.0163(16) -0.0038(14) -0.0223(15) C76 0.0239(13) 0.0327(15) 0.0333(15) 0.0046(12) 0.0011(11) -0.0078(11) Cl1 0.0410(5) 0.0787(7) 0.0482(5) -0.0053(4) 0.0134(4) 0.0009(4) Cl2 0.0577(6) 0.0729(7) 0.0561(6) -0.0049(5) 0.0058(5) -0.0162(5) Cl3 0.0746(7) 0.0507(5) 0.0755(7) -0.0081(5) 0.0369(6) -0.0082(5) Cl4 0.0427(6) 0.0912(8) 0.1055(10) -0.0219(7) -0.0031(6) -0.0129(5) C81 0.053(2) 0.045(2) 0.059(2) 0.0050(17) 0.0316(18) 0.0054(17) C82 0.042(2) 0.043(2) 0.058(2) -0.0120(16) 0.0110(17) -0.0066(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 C1 1.821(2) . ? Ru1 C2 2.077(2) . ? Ru1 N1 2.189(2) . ? Ru1 P2 2.3663(6) . ? Ru1 P1 2.3802(6) . ? Ru1 S1 2.5954(6) . ? S1 C8 1.718(2) . ? P1 C41 1.828(2) . ? P1 C31 1.832(2) . ? P1 C21 1.837(2) . ? P2 C51 1.823(2) . ? P2 C61 1.829(3) . ? P2 C71 1.840(2) . ? N1 C8 1.328(3) . ? N1 C9 1.383(3) . ? N2 C8 1.357(3) . ? N2 C10 1.381(3) . ? N2 C11 1.452(3) . ? C1 O1 1.160(3) . ? C2 C3 1.398(4) . ? C2 C7 1.408(3) . ? C3 C4 1.390(4) . ? C4 C5 1.378(4) . ? C5 C6 1.380(4) . ? C6 C7 1.386(4) . ? C9 C10 1.350(4) . ? C21 C26 1.393(3) . ? C21 C22 1.394(3) . ? C22 C23 1.389(4) . ? C23 C24 1.384(4) . ? C24 C25 1.384(4) . ? C25 C26 1.388(4) . ? C31 C36 1.388(3) . ? C31 C32 1.398(3) . ? C32 C33 1.379(4) . ? C33 C34 1.385(4) . ? C34 C35 1.376(4) . ? C35 C36 1.393(4) . ? C41 C42 1.384(4) . ? C41 C46 1.399(4) . ? C42 C43 1.391(4) . ? C43 C44 1.371(5) . ? C44 C45 1.386(5) . ? C45 C46 1.383(4) . ? C51 C56 1.395(4) . ? C51 C52 1.395(4) . ? C52 C53 1.388(4) . ? C53 C54 1.378(4) . ? C54 C55 1.378(5) . ? C55 C56 1.386(4) . ? C61 C62 1.380(4) . ? C61 C66 1.405(4) . ? C62 C63 1.394(4) . ? C63 C64 1.379(4) . ? C64 C65 1.379(4) . ? C65 C66 1.379(4) . ? C71 C76 1.384(4) . ? C71 C72 1.401(4) . ? C72 C73 1.384(4) . ? C73 C74 1.374(5) . ? C74 C75 1.376(5) . ? C75 C76 1.392(4) . ? Cl1 C81 1.754(4) . ? Cl2 C81 1.752(4) . ? Cl3 C82 1.747(4) . ? Cl4 C82 1.751(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 C1 Ru1 C2 90.99(11) . . ? C1 Ru1 N1 171.96(9) . . ? C2 Ru1 N1 96.95(9) . . ? C1 Ru1 P2 90.43(8) . . ? C2 Ru1 P2 91.45(6) . . ? N1 Ru1 P2 90.70(5) . . ? C1 Ru1 P1 88.20(8) . . ? C2 Ru1 P1 91.66(6) . . ? N1 Ru1 P1 90.23(5) . . ? P2 Ru1 P1 176.62(2) . . ? C1 Ru1 S1 106.28(8) . . ? C2 Ru1 S1 162.34(7) . . ? N1 Ru1 S1 65.90(5) . . ? P2 Ru1 S1 84.90(2) . . ? P1 Ru1 S1 92.52(2) . . ? C8 S1 Ru1 75.95(8) . . ? C41 P1 C31 101.81(11) . . ? C41 P1 C21 103.96(11) . . ? C31 P1 C21 101.29(11) . . ? C41 P1 Ru1 115.72(8) . . ? C31 P1 Ru1 119.16(8) . . ? C21 P1 Ru1 112.79(8) . . ? C51 P2 C61 103.65(11) . . ? C51 P2 C71 105.64(11) . . ? C61 P2 C71 96.41(11) . . ? C51 P2 Ru1 112.77(8) . . ? C61 P2 Ru1 118.50(8) . . ? C71 P2 Ru1 117.67(8) . . ? C8 N1 C9 106.3(2) . . ? C8 N1 Ru1 99.59(15) . . ? C9 N1 Ru1 153.72(18) . . ? C8 N2 C10 106.4(2) . . ? C8 N2 C11 125.7(2) . . ? C10 N2 C11 127.4(2) . . ? O1 C1 Ru1 178.8(3) . . ? C3 C2 C7 115.0(2) . . ? C3 C2 Ru1 120.26(18) . . ? C7 C2 Ru1 124.76(18) . . ? C4 C3 C2 122.6(3) . . ? C5 C4 C3 120.7(3) . . ? C4 C5 C6 118.4(3) . . ? C5 C6 C7 120.7(3) . . ? C6 C7 C2 122.5(2) . . ? N1 C8 N2 111.0(2) . . ? N1 C8 S1 118.48(18) . . ? N2 C8 S1 130.5(2) . . ? C10 C9 N1 108.9(2) . . ? C9 C10 N2 107.5(2) . . ? C26 C21 C22 118.6(2) . . ? C26 C21 P1 119.01(18) . . ? C22 C21 P1 122.38(19) . . ? C23 C22 C21 120.4(2) . . ? C24 C23 C22 120.4(2) . . ? C25 C24 C23 119.7(2) . . ? C24 C25 C26 120.0(3) . . ? C25 C26 C21 120.8(2) . . ? C36 C31 C32 118.7(2) . . ? C36 C31 P1 122.91(19) . . ? C32 C31 P1 118.25(18) . . ? C33 C32 C31 120.3(2) . . ? C32 C33 C34 120.6(3) . . ? C35 C34 C33 119.6(3) . . ? C34 C35 C36 120.2(3) . . ? C31 C36 C35 120.5(2) . . ? C42 C41 C46 118.8(2) . . ? C42 C41 P1 122.8(2) . . ? C46 C41 P1 118.30(19) . . ? C41 C42 C43 120.1(3) . . ? C44 C43 C42 120.8(3) . . ? C43 C44 C45 119.7(3) . . ? C46 C45 C44 120.0(3) . . ? C45 C46 C41 120.6(3) . . ? C56 C51 C52 118.4(2) . . ? C56 C51 P2 121.5(2) . . ? C52 C51 P2 119.87(19) . . ? C53 C52 C51 120.7(3) . . ? C54 C53 C52 120.0(3) . . ? C55 C54 C53 119.9(3) . . ? C54 C55 C56 120.5(3) . . ? C55 C56 C51 120.3(3) . . ? C62 C61 C66 118.4(2) . . ? C62 C61 P2 123.05(19) . . ? C66 C61 P2 118.3(2) . . ? C61 C62 C63 120.8(3) . . ? C64 C63 C62 119.8(3) . . ? C63 C64 C65 120.3(3) . . ? C66 C65 C64 119.9(3) . . ? C65 C66 C61 120.8(3) . . ? C76 C71 C72 118.7(2) . . ? C76 C71 P2 125.1(2) . . ? C72 C71 P2 116.2(2) . . ? C73 C72 C71 120.5(3) . . ? C74 C73 C72 120.3(3) . . ? C73 C74 C75 119.7(3) . . ? C74 C75 C76 120.8(3) . . ? C71 C76 C75 120.1(3) . . ? Cl2 C81 Cl1 111.5(2) . . ? Cl3 C82 Cl4 112.6(2) . . ? 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 S1 C8 -179.44(11) . . . . ? C2 Ru1 S1 C8 12.9(2) . . . . ? N1 Ru1 S1 C8 -1.45(10) . . . . ? P2 Ru1 S1 C8 91.60(8) . . . . ? P1 Ru1 S1 C8 -90.58(8) . . . . ? C1 Ru1 P1 C41 156.40(12) . . . . ? C2 Ru1 P1 C41 -112.66(11) . . . . ? N1 Ru1 P1 C41 -15.71(10) . . . . ? P2 Ru1 P1 C41 90.2(4) . . . . ? S1 Ru1 P1 C41 50.18(9) . . . . ? C1 Ru1 P1 C31 -81.66(12) . . . . ? C2 Ru1 P1 C31 9.28(11) . . . . ? N1 Ru1 P1 C31 106.24(10) . . . . ? P2 Ru1 P1 C31 -147.8(4) . . . . ? S1 Ru1 P1 C31 172.12(9) . . . . ? C1 Ru1 P1 C21 36.87(12) . . . . ? C2 Ru1 P1 C21 127.80(11) . . . . ? N1 Ru1 P1 C21 -135.24(10) . . . . ? P2 Ru1 P1 C21 -29.3(4) . . . . ? S1 Ru1 P1 C21 -69.36(8) . . . . ? C1 Ru1 P2 C51 -172.96(12) . . . . ? C2 Ru1 P2 C51 96.04(11) . . . . ? N1 Ru1 P2 C51 -0.93(10) . . . . ? P1 Ru1 P2 C51 -106.9(4) . . . . ? S1 Ru1 P2 C51 -66.66(9) . . . . ? C1 Ru1 P2 C61 -51.70(12) . . . . ? C2 Ru1 P2 C61 -142.69(11) . . . . ? N1 Ru1 P2 C61 120.34(11) . . . . ? P1 Ru1 P2 C61 14.4(4) . . . . ? S1 Ru1 P2 C61 54.61(9) . . . . ? C1 Ru1 P2 C71 63.65(13) . . . . ? C2 Ru1 P2 C71 -27.34(12) . . . . ? N1 Ru1 P2 C71 -124.31(11) . . . . ? P1 Ru1 P2 C71 129.7(4) . . . . ? S1 Ru1 P2 C71 169.96(10) . . . . ? C1 Ru1 N1 C8 15.8(7) . . . . ? C2 Ru1 N1 C8 -173.79(15) . . . . ? P2 Ru1 N1 C8 -82.25(14) . . . . ? P1 Ru1 N1 C8 94.51(14) . . . . ? S1 Ru1 N1 C8 1.85(12) . . . . ? C1 Ru1 N1 C9 -174.7(6) . . . . ? C2 Ru1 N1 C9 -4.3(4) . . . . ? P2 Ru1 N1 C9 87.3(4) . . . . ? P1 Ru1 N1 C9 -96.0(4) . . . . ? S1 Ru1 N1 C9 171.4(4) . . . . ? C2 Ru1 C1 O1 -33(12) . . . . ? N1 Ru1 C1 O1 137(11) . . . . ? P2 Ru1 C1 O1 -125(12) . . . . ? P1 Ru1 C1 O1 58(12) . . . . ? S1 Ru1 C1 O1 150(12) . . . . ? C1 Ru1 C2 C3 158.7(2) . . . . ? N1 Ru1 C2 C3 -20.0(2) . . . . ? P2 Ru1 C2 C3 -110.83(19) . . . . ? P1 Ru1 C2 C3 70.48(19) . . . . ? S1 Ru1 C2 C3 -33.2(3) . . . . ? C1 Ru1 C2 C7 -20.5(2) . . . . ? N1 Ru1 C2 C7 160.8(2) . . . . ? P2 Ru1 C2 C7 69.9(2) . . . . ? P1 Ru1 C2 C7 -108.77(19) . . . . ? S1 Ru1 C2 C7 147.58(17) . . . . ? C7 C2 C3 C4 0.5(4) . . . . ? Ru1 C2 C3 C4 -178.8(2) . . . . ? C2 C3 C4 C5 -0.3(4) . . . . ? C3 C4 C5 C6 -0.6(4) . . . . ? C4 C5 C6 C7 1.2(4) . . . . ? C5 C6 C7 C2 -0.9(4) . . . . ? C3 C2 C7 C6 0.1(4) . . . . ? Ru1 C2 C7 C6 179.40(19) . . . . ? C9 N1 C8 N2 0.0(3) . . . . ? Ru1 N1 C8 N2 175.16(16) . . . . ? C9 N1 C8 S1 -178.09(16) . . . . ? Ru1 N1 C8 S1 -2.9(2) . . . . ? C10 N2 C8 N1 0.2(3) . . . . ? C11 N2 C8 N1 -172.1(2) . . . . ? C10 N2 C8 S1 178.0(2) . . . . ? C11 N2 C8 S1 5.7(4) . . . . ? Ru1 S1 C8 N1 2.49(17) . . . . ? Ru1 S1 C8 N2 -175.1(2) . . . . ? C8 N1 C9 C10 -0.2(3) . . . . ? Ru1 N1 C9 C10 -169.4(3) . . . . ? N1 C9 C10 N2 0.3(3) . . . . ? C8 N2 C10 C9 -0.3(3) . . . . ? C11 N2 C10 C9 171.8(3) . . . . ? C41 P1 C21 C26 -80.3(2) . . . . ? C31 P1 C21 C26 174.37(19) . . . . ? Ru1 P1 C21 C26 45.9(2) . . . . ? C41 P1 C21 C22 100.5(2) . . . . ? C31 P1 C21 C22 -4.9(2) . . . . ? Ru1 P1 C21 C22 -133.39(18) . . . . ? C26 C21 C22 C23 -1.7(4) . . . . ? P1 C21 C22 C23 177.55(19) . . . . ? C21 C22 C23 C24 1.0(4) . . . . ? C22 C23 C24 C25 1.2(4) . . . . ? C23 C24 C25 C26 -2.7(4) . . . . ? C24 C25 C26 C21 2.0(4) . . . . ? C22 C21 C26 C25 0.2(4) . . . . ? P1 C21 C26 C25 -179.1(2) . . . . ? C41 P1 C31 C36 -8.5(2) . . . . ? C21 P1 C31 C36 98.6(2) . . . . ? Ru1 P1 C31 C36 -137.12(19) . . . . ? C41 P1 C31 C32 175.47(19) . . . . ? C21 P1 C31 C32 -77.5(2) . . . . ? Ru1 P1 C31 C32 46.8(2) . . . . ? C36 C31 C32 C33 -0.2(4) . . . . ? P1 C31 C32 C33 176.0(2) . . . . ? C31 C32 C33 C34 0.7(4) . . . . ? C32 C33 C34 C35 -0.2(4) . . . . ? C33 C34 C35 C36 -0.6(4) . . . . ? C32 C31 C36 C35 -0.7(4) . . . . ? P1 C31 C36 C35 -176.7(2) . . . . ? C34 C35 C36 C31 1.1(4) . . . . ? C31 P1 C41 C42 114.7(2) . . . . ? C21 P1 C41 C42 9.8(2) . . . . ? Ru1 P1 C41 C42 -114.5(2) . . . . ? C31 P1 C41 C46 -62.9(2) . . . . ? C21 P1 C41 C46 -167.83(19) . . . . ? Ru1 P1 C41 C46 67.9(2) . . . . ? C46 C41 C42 C43 1.3(4) . . . . ? P1 C41 C42 C43 -176.3(2) . . . . ? C41 C42 C43 C44 -1.0(4) . . . . ? C42 C43 C44 C45 0.2(5) . . . . ? C43 C44 C45 C46 0.2(4) . . . . ? C44 C45 C46 C41 0.1(4) . . . . ? C42 C41 C46 C45 -0.8(4) . . . . ? P1 C41 C46 C45 176.8(2) . . . . ? C61 P2 C51 C56 -21.9(2) . . . . ? C71 P2 C51 C56 -122.6(2) . . . . ? Ru1 P2 C51 C56 107.5(2) . . . . ? C61 P2 C51 C52 164.0(2) . . . . ? C71 P2 C51 C52 63.2(2) . . . . ? Ru1 P2 C51 C52 -66.6(2) . . . . ? C56 C51 C52 C53 4.0(4) . . . . ? P2 C51 C52 C53 178.26(19) . . . . ? C51 C52 C53 C54 -2.7(4) . . . . ? C52 C53 C54 C55 -0.6(4) . . . . ? C53 C54 C55 C56 2.4(4) . . . . ? C54 C55 C56 C51 -1.1(4) . . . . ? C52 C51 C56 C55 -2.1(4) . . . . ? P2 C51 C56 C55 -176.3(2) . . . . ? C51 P2 C61 C62 128.6(2) . . . . ? C71 P2 C61 C62 -123.6(2) . . . . ? Ru1 P2 C61 C62 2.8(3) . . . . ? C51 P2 C61 C66 -57.4(2) . . . . ? C71 P2 C61 C66 50.5(2) . . . . ? Ru1 P2 C61 C66 176.80(17) . . . . ? C66 C61 C62 C63 -0.2(4) . . . . ? P2 C61 C62 C63 173.8(2) . . . . ? C61 C62 C63 C64 -0.7(5) . . . . ? C62 C63 C64 C65 1.4(5) . . . . ? C63 C64 C65 C66 -1.2(5) . . . . ? C64 C65 C66 C61 0.2(4) . . . . ? C62 C61 C66 C65 0.4(4) . . . . ? P2 C61 C66 C65 -173.9(2) . . . . ? C51 P2 C71 C76 -17.1(3) . . . . ? C61 P2 C71 C76 -123.3(2) . . . . ? Ru1 P2 C71 C76 109.8(2) . . . . ? C51 P2 C71 C72 160.5(2) . . . . ? C61 P2 C71 C72 54.4(2) . . . . ? Ru1 P2 C71 C72 -72.6(2) . . . . ? C76 C71 C72 C73 0.0(4) . . . . ? P2 C71 C72 C73 -177.8(2) . . . . ? C71 C72 C73 C74 -0.2(4) . . . . ? C72 C73 C74 C75 0.4(5) . . . . ? C73 C74 C75 C76 -0.5(5) . . . . ? C72 C71 C76 C75 -0.1(4) . . . . ? P2 C71 C76 C75 177.5(2) . . . . ? C74 C75 C76 C71 0.3(5) . . . . ? _diffrn_measured_fraction_theta_max 0.961 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 1.276 _refine_diff_density_min -0.814 _refine_diff_density_rms 0.080 #===END# data_str14 _database_code_depnum_ccdc_archive 'CCDC 262804' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C49 H40 N2 O P2 Ru S' _chemical_formula_weight 867.90 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' N N 0.0061 0.0033 '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' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M P2(1)/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 14.773(3) _cell_length_b 15.086(4) _cell_length_c 19.255(5) _cell_angle_alpha 90.00 _cell_angle_beta 109.123(4) _cell_angle_gamma 90.00 _cell_volume 4054.4(16) _cell_formula_units_Z 4 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description plate _exptl_crystal_colour 'pale yellow' _exptl_crystal_size_max 0.34 _exptl_crystal_size_mid 0.29 _exptl_crystal_size_min 0.12 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.422 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1784 _exptl_absorpt_coefficient_mu 0.558 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.8330 _exptl_absorpt_correction_T_max 0.9361 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(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 'Bruker SMART APEX diffractometer' _diffrn_measurement_method '\w rotation with narrow frames' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 35137 _diffrn_reflns_av_R_equivalents 0.0449 _diffrn_reflns_av_sigmaI/netI 0.0402 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_theta_min 1.75 _diffrn_reflns_theta_max 28.27 _reflns_number_total 9688 _reflns_number_gt 8682 _reflns_threshold_expression I>2\s(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT' _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^)+(0.0742P)^2^+8.6187P] 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 9688 _refine_ls_number_parameters 505 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0423 _refine_ls_R_factor_gt 0.0368 _refine_ls_wR_factor_ref 0.0995 _refine_ls_wR_factor_gt 0.0939 _refine_ls_goodness_of_fit_ref 0.730 _refine_ls_restrained_S_all 0.730 _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 Ru1 Ru 0.270046(11) 0.091890(10) 0.310745(8) 0.01620(6) Uani 1 1 d . . . P1 P 0.11196(4) 0.10333(3) 0.31380(3) 0.01872(11) Uani 1 1 d . . . P2 P 0.42665(4) 0.08433(3) 0.30377(3) 0.01821(11) Uani 1 1 d . . . S1 S 0.22738(4) 0.21359(3) 0.21254(3) 0.02212(11) Uani 1 1 d . . . N1 N 0.30014(12) 0.22317(11) 0.35498(9) 0.0198(3) Uani 1 1 d . . . N2 N 0.27993(13) 0.35884(12) 0.30963(10) 0.0235(4) Uani 1 1 d . . . O1 O 0.32429(14) -0.01920(13) 0.44674(10) 0.0410(4) Uani 1 1 d . . . C1 C 0.30443(16) 0.02342(15) 0.39474(12) 0.0237(4) Uani 1 1 d . . . C2 C 0.23628(15) -0.01806(13) 0.24768(11) 0.0199(4) Uani 1 1 d . . . C3 C 0.22068(16) -0.08539(14) 0.21214(12) 0.0228(4) Uani 1 1 d . . . C4 C 0.20657(15) -0.16631(14) 0.17019(12) 0.0227(4) Uani 1 1 d . . . C5 C 0.24479(18) -0.24647(17) 0.20197(15) 0.0364(6) Uani 1 1 d . . . H5A H 0.2810 -0.2486 0.2528 0.044 Uiso 1 1 calc R . . C6 C 0.23079(19) -0.32340(17) 0.16044(18) 0.0417(6) Uani 1 1 d . . . H6A H 0.2566 -0.3778 0.1834 0.050 Uiso 1 1 calc R . . C7 C 0.18015(19) -0.32210(17) 0.08658(16) 0.0384(6) Uani 1 1 d . . . H7A H 0.1724 -0.3746 0.0580 0.046 Uiso 1 1 calc R . . C8 C 0.1412(3) -0.2440(2) 0.05503(15) 0.0520(8) Uani 1 1 d . . . H8A H 0.1047 -0.2427 0.0042 0.062 Uiso 1 1 calc R . . C9 C 0.1538(2) -0.16674(18) 0.09580(14) 0.0424(7) Uani 1 1 d . . . H9A H 0.1260 -0.1132 0.0725 0.051 Uiso 1 1 calc R . . C10 C 0.27020(14) 0.27128(14) 0.29409(11) 0.0197(4) Uani 1 1 d . . . C11 C 0.33133(16) 0.28193(15) 0.41253(12) 0.0239(4) Uani 1 1 d . . . H11A H 0.3571 0.2664 0.4630 0.029 Uiso 1 1 calc R . . C12 C 0.31927(17) 0.36580(15) 0.38535(12) 0.0270(5) Uani 1 1 d . . . H12A H 0.3348 0.4191 0.4130 0.032 Uiso 1 1 calc R . . C13 C 0.2498(2) 0.43042(16) 0.25721(14) 0.0375(6) Uani 1 1 d . . . H13A H 0.2245 0.4059 0.2074 0.056 Uiso 1 1 calc R . . H13B H 0.3047 0.4688 0.2608 0.056 Uiso 1 1 calc R . . H13C H 0.1998 0.4650 0.2678 0.056 Uiso 1 1 calc R . . C21 C 0.06566(15) 0.01181(14) 0.35548(11) 0.0217(4) Uani 1 1 d . . . C22 C 0.09123(17) -0.07473(15) 0.34495(13) 0.0265(5) Uani 1 1 d . . . H22A H 0.1377 -0.0856 0.3216 0.032 Uiso 1 1 calc R . . C23 C 0.04829(19) -0.14530(16) 0.36884(13) 0.0329(5) Uani 1 1 d . . . H23A H 0.0657 -0.2044 0.3616 0.039 Uiso 1 1 calc R . . C24 C -0.01932(18) -0.13035(17) 0.40292(13) 0.0331(5) Uani 1 1 d . . . H24A H -0.0488 -0.1789 0.4185 0.040 Uiso 1 1 calc R . . C25 C -0.04374(17) -0.04499(17) 0.41425(13) 0.0311(5) Uani 1 1 d . . . H25A H -0.0895 -0.0347 0.4384 0.037 Uiso 1 1 calc R . . C26 C -0.00204(16) 0.02616(15) 0.39063(12) 0.0259(4) Uani 1 1 d . . . H26A H -0.0196 0.0850 0.3984 0.031 Uiso 1 1 calc R . . C31 C 0.01339(16) 0.11124(15) 0.22611(12) 0.0251(4) Uani 1 1 d . . . C32 C 0.02808(19) 0.08901(15) 0.16067(13) 0.0302(5) Uani 1 1 d . . . H32A H 0.0905 0.0740 0.1606 0.036 Uiso 1 1 calc R . . C33 C -0.0490(2) 0.08873(16) 0.09473(15) 0.0385(6) Uani 1 1 d . . . H33A H -0.0387 0.0734 0.0501 0.046 Uiso 1 1 calc R . . C34 C -0.1398(2) 0.1106(2) 0.09438(16) 0.0471(8) Uani 1 1 d . . . H34A H -0.1920 0.1104 0.0496 0.056 Uiso 1 1 calc R . . C35 C -0.15470(19) 0.1329(2) 0.15918(17) 0.0472(7) Uani 1 1 d . . . H35A H -0.2173 0.1479 0.1589 0.057 Uiso 1 1 calc R . . C36 C -0.07847(17) 0.13355(19) 0.22535(15) 0.0362(6) Uani 1 1 d . . . H36A H -0.0892 0.1492 0.2698 0.043 Uiso 1 1 calc R . . C41 C 0.09912(15) 0.20061(14) 0.36580(12) 0.0223(4) Uani 1 1 d . . . C42 C 0.06714(18) 0.28079(16) 0.33104(15) 0.0315(5) Uani 1 1 d . . . H42A H 0.0432 0.2835 0.2789 0.038 Uiso 1 1 calc R . . C43 C 0.0699(2) 0.35729(17) 0.37227(17) 0.0430(7) Uani 1 1 d . . . H43A H 0.0485 0.4121 0.3482 0.052 Uiso 1 1 calc R . . C44 C 0.1038(2) 0.35352(18) 0.44807(17) 0.0423(6) Uani 1 1 d . . . H44A H 0.1042 0.4055 0.4761 0.051 Uiso 1 1 calc R . . C45 C 0.13708(19) 0.27429(18) 0.48342(15) 0.0351(5) Uani 1 1 d . . . H45A H 0.1612 0.2720 0.5356 0.042 Uiso 1 1 calc R . . C46 C 0.13516(16) 0.19821(16) 0.44262(13) 0.0268(4) Uani 1 1 d . . . H46A H 0.1585 0.1440 0.4670 0.032 Uiso 1 1 calc R . . C51 C 0.49926(14) 0.17740(14) 0.35118(12) 0.0213(4) Uani 1 1 d . . . C52 C 0.50193(16) 0.25621(15) 0.31416(13) 0.0264(4) Uani 1 1 d . . . H52A H 0.4706 0.2598 0.2626 0.032 Uiso 1 1 calc R . . C53 C 0.55010(19) 0.32949(17) 0.35220(16) 0.0358(6) Uani 1 1 d . . . H53A H 0.5515 0.3831 0.3267 0.043 Uiso 1 1 calc R . . C54 C 0.59609(19) 0.32441(18) 0.42721(16) 0.0402(6) Uani 1 1 d . . . H54A H 0.6303 0.3742 0.4530 0.048 Uiso 1 1 calc R . . C55 C 0.59255(19) 0.24748(19) 0.46478(15) 0.0395(6) Uani 1 1 d . . . H55A H 0.6237 0.2447 0.5164 0.047 Uiso 1 1 calc R . . C56 C 0.54360(17) 0.17411(16) 0.42740(13) 0.0302(5) Uani 1 1 d . . . H56A H 0.5402 0.1216 0.4536 0.036 Uiso 1 1 calc R . . C61 C 0.49969(16) -0.01299(14) 0.34441(11) 0.0229(4) Uani 1 1 d . . . C62 C 0.45498(19) -0.09369(15) 0.34488(14) 0.0306(5) Uani 1 1 d . . . H62A H 0.3870 -0.0973 0.3275 0.037 Uiso 1 1 calc R . . C63 C 0.5097(2) -0.16982(17) 0.37087(14) 0.0386(6) Uani 1 1 d . . . H63A H 0.4787 -0.2248 0.3715 0.046 Uiso 1 1 calc R . . C64 C 0.6085(2) -0.16552(18) 0.39556(14) 0.0400(6) Uani 1 1 d . . . H64A H 0.6455 -0.2176 0.4121 0.048 Uiso 1 1 calc R . . C65 C 0.6530(2) -0.08522(19) 0.39600(14) 0.0384(6) Uani 1 1 d . . . H65A H 0.7210 -0.0820 0.4137 0.046 Uiso 1 1 calc R . . C66 C 0.59969(17) -0.00889(18) 0.37085(13) 0.0319(5) Uani 1 1 d . . . H66A H 0.6313 0.0461 0.3716 0.038 Uiso 1 1 calc R . . C71 C 0.43946(16) 0.08505(13) 0.21189(12) 0.0213(4) Uani 1 1 d . . . C72 C 0.36086(16) 0.07151(15) 0.14883(12) 0.0243(4) Uani 1 1 d . . . H72A H 0.2989 0.0633 0.1527 0.029 Uiso 1 1 calc R . . C73 C 0.37316(18) 0.07006(16) 0.07989(12) 0.0280(5) Uani 1 1 d . . . H73A H 0.3191 0.0619 0.0370 0.034 Uiso 1 1 calc R . . C74 C 0.46268(19) 0.08034(16) 0.07335(13) 0.0314(5) Uani 1 1 d . . . H74A H 0.4704 0.0790 0.0263 0.038 Uiso 1 1 calc R . . C75 C 0.54137(19) 0.09260(16) 0.13583(14) 0.0308(5) Uani 1 1 d . . . H75A H 0.6034 0.0989 0.1317 0.037 Uiso 1 1 calc R . . C76 C 0.52982(17) 0.09563(15) 0.20454(13) 0.0273(5) Uani 1 1 d . . . H76A H 0.5840 0.1050 0.2471 0.033 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 Ru1 0.01928(9) 0.01460(9) 0.01464(9) 0.00000(5) 0.00543(6) 0.00004(5) P1 0.0198(2) 0.0173(2) 0.0189(2) 0.00227(19) 0.0061(2) -0.00050(19) P2 0.0202(3) 0.0176(2) 0.0167(2) 0.00145(18) 0.0059(2) 0.00176(19) S1 0.0297(3) 0.0185(2) 0.0169(2) 0.00012(18) 0.0061(2) -0.00072(19) N1 0.0211(8) 0.0183(8) 0.0202(8) -0.0023(7) 0.0068(7) -0.0014(7) N2 0.0299(10) 0.0176(8) 0.0239(9) -0.0004(7) 0.0102(8) -0.0011(7) O1 0.0489(11) 0.0473(11) 0.0257(9) 0.0150(8) 0.0106(8) 0.0102(9) C1 0.0253(10) 0.0254(10) 0.0204(10) -0.0005(8) 0.0075(8) 0.0015(8) C2 0.0229(10) 0.0195(9) 0.0180(9) 0.0028(7) 0.0077(8) 0.0012(8) C3 0.0257(11) 0.0230(10) 0.0200(10) 0.0013(8) 0.0080(8) -0.0008(8) C4 0.0204(10) 0.0232(10) 0.0260(10) -0.0051(8) 0.0097(8) -0.0031(8) C5 0.0327(13) 0.0297(12) 0.0381(13) -0.0050(10) -0.0005(11) 0.0028(10) C6 0.0327(13) 0.0240(12) 0.0619(18) -0.0057(12) 0.0066(12) 0.0030(10) C7 0.0416(14) 0.0287(12) 0.0505(16) -0.0203(11) 0.0225(13) -0.0115(11) C8 0.087(2) 0.0362(15) 0.0272(13) -0.0096(11) 0.0108(14) -0.0187(15) C9 0.0634(19) 0.0269(12) 0.0283(12) -0.0020(10) 0.0032(12) -0.0052(12) C10 0.0206(9) 0.0182(9) 0.0211(9) -0.0014(8) 0.0079(8) -0.0013(7) C11 0.0286(11) 0.0252(10) 0.0185(9) -0.0041(8) 0.0085(8) -0.0028(8) C12 0.0341(12) 0.0234(10) 0.0230(10) -0.0068(8) 0.0086(9) -0.0054(9) C13 0.0611(17) 0.0197(10) 0.0298(12) 0.0047(9) 0.0123(12) -0.0008(11) C21 0.0235(10) 0.0214(10) 0.0190(9) 0.0037(8) 0.0055(8) -0.0029(8) C22 0.0332(12) 0.0224(10) 0.0265(11) 0.0033(9) 0.0135(9) -0.0003(9) C23 0.0469(14) 0.0215(11) 0.0304(12) 0.0031(9) 0.0130(11) -0.0039(10) C24 0.0382(13) 0.0330(12) 0.0268(11) 0.0067(10) 0.0089(10) -0.0114(10) C25 0.0300(12) 0.0373(13) 0.0283(11) 0.0006(10) 0.0128(10) -0.0092(10) C26 0.0262(11) 0.0263(11) 0.0254(10) 0.0008(9) 0.0088(9) -0.0030(9) C31 0.0239(10) 0.0216(10) 0.0257(10) 0.0071(8) 0.0026(9) -0.0055(8) C32 0.0337(12) 0.0229(11) 0.0275(11) 0.0042(9) 0.0011(10) -0.0039(9) C33 0.0450(15) 0.0306(13) 0.0267(12) 0.0033(9) -0.0063(11) -0.0084(11) C34 0.0379(15) 0.0439(15) 0.0406(15) 0.0161(13) -0.0128(12) -0.0140(12) C35 0.0229(12) 0.0593(19) 0.0509(17) 0.0243(15) 0.0007(11) -0.0067(12) C36 0.0223(11) 0.0477(15) 0.0367(13) 0.0158(12) 0.0071(10) -0.0043(10) C41 0.0206(10) 0.0207(10) 0.0298(11) -0.0003(8) 0.0138(9) -0.0002(8) C42 0.0359(13) 0.0253(11) 0.0374(13) 0.0055(10) 0.0176(11) 0.0070(9) C43 0.0576(18) 0.0238(12) 0.0562(17) 0.0014(12) 0.0302(15) 0.0111(12) C44 0.0531(17) 0.0306(13) 0.0555(17) -0.0126(12) 0.0347(14) 0.0009(12) C45 0.0380(13) 0.0398(14) 0.0342(13) -0.0094(11) 0.0210(11) -0.0089(11) C46 0.0277(11) 0.0268(11) 0.0281(11) -0.0004(9) 0.0121(9) -0.0028(9) C51 0.0180(9) 0.0231(10) 0.0230(10) -0.0013(8) 0.0070(8) -0.0018(8) C52 0.0262(11) 0.0244(10) 0.0294(11) 0.0012(9) 0.0104(9) -0.0007(9) C53 0.0354(13) 0.0239(11) 0.0499(15) -0.0007(11) 0.0164(12) -0.0054(10) C54 0.0308(13) 0.0331(13) 0.0508(16) -0.0134(12) 0.0053(12) -0.0088(10) C55 0.0338(13) 0.0437(15) 0.0311(12) -0.0085(11) -0.0029(10) -0.0053(11) C56 0.0313(12) 0.0308(12) 0.0247(11) 0.0000(9) 0.0039(9) -0.0017(9) C61 0.0284(11) 0.0243(10) 0.0166(9) 0.0028(8) 0.0081(8) 0.0077(8) C62 0.0378(13) 0.0228(11) 0.0288(12) -0.0005(9) 0.0074(10) 0.0050(9) C63 0.0562(17) 0.0234(11) 0.0333(13) 0.0017(10) 0.0107(12) 0.0085(11) C64 0.0560(17) 0.0384(14) 0.0264(12) 0.0107(10) 0.0148(12) 0.0269(13) C65 0.0347(13) 0.0524(17) 0.0295(12) 0.0145(11) 0.0123(11) 0.0212(12) C66 0.0303(12) 0.0374(13) 0.0291(11) 0.0105(10) 0.0112(10) 0.0090(10) C71 0.0281(11) 0.0173(9) 0.0195(9) 0.0029(7) 0.0092(8) 0.0035(8) C72 0.0276(11) 0.0251(10) 0.0214(10) 0.0009(8) 0.0094(9) 0.0018(9) C73 0.0350(12) 0.0306(11) 0.0177(10) 0.0006(9) 0.0078(9) 0.0062(10) C74 0.0437(14) 0.0317(12) 0.0223(11) 0.0032(9) 0.0157(10) 0.0072(10) C75 0.0334(13) 0.0324(12) 0.0333(12) 0.0047(9) 0.0200(11) 0.0050(9) C76 0.0267(11) 0.0305(12) 0.0244(11) 0.0040(9) 0.0082(9) 0.0039(9) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ru1 C1 1.845(2) . ? Ru1 C2 2.019(2) . ? Ru1 N1 2.1441(18) . ? Ru1 P1 2.3617(8) . ? Ru1 P2 2.3638(8) . ? Ru1 S1 2.5618(7) . ? P1 C41 1.821(2) . ? P1 C31 1.837(2) . ? P1 C21 1.838(2) . ? P2 C51 1.820(2) . ? P2 C61 1.838(2) . ? P2 C71 1.840(2) . ? S1 C10 1.724(2) . ? N1 C10 1.325(3) . ? N1 C11 1.375(3) . ? N2 C10 1.352(3) . ? N2 C12 1.385(3) . ? N2 C13 1.445(3) . ? O1 C1 1.144(3) . ? C2 C3 1.204(3) . ? C3 C4 1.441(3) . ? C4 C9 1.388(3) . ? C4 C5 1.389(3) . ? C5 C6 1.386(4) . ? C6 C7 1.373(4) . ? C7 C8 1.363(4) . ? C8 C9 1.384(4) . ? C11 C12 1.358(3) . ? C21 C22 1.392(3) . ? C21 C26 1.396(3) . ? C22 C23 1.392(3) . ? C23 C24 1.382(4) . ? C24 C25 1.374(4) . ? C25 C26 1.386(3) . ? C31 C32 1.388(4) . ? C31 C36 1.394(3) . ? C32 C33 1.400(3) . ? C33 C34 1.380(5) . ? C34 C35 1.377(5) . ? C35 C36 1.397(4) . ? C41 C42 1.388(3) . ? C41 C46 1.399(3) . ? C42 C43 1.394(4) . ? C43 C44 1.380(4) . ? C44 C45 1.384(4) . ? C45 C46 1.386(3) . ? C51 C52 1.393(3) . ? C51 C56 1.398(3) . ? C52 C53 1.387(3) . ? C53 C54 1.382(4) . ? C54 C55 1.378(4) . ? C55 C56 1.387(3) . ? C61 C62 1.386(3) . ? C61 C66 1.397(3) . ? C62 C63 1.399(3) . ? C63 C64 1.381(4) . ? C64 C65 1.377(4) . ? C65 C66 1.390(3) . ? C71 C72 1.393(3) . ? C71 C76 1.397(3) . ? C72 C73 1.398(3) . ? C73 C74 1.378(4) . ? C74 C75 1.384(4) . ? C75 C76 1.389(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 C1 Ru1 C2 90.58(9) . . ? C1 Ru1 N1 101.96(8) . . ? C2 Ru1 N1 167.37(7) . . ? C1 Ru1 P1 90.55(7) . . ? C2 Ru1 P1 91.35(6) . . ? N1 Ru1 P1 90.04(5) . . ? C1 Ru1 P2 91.68(7) . . ? C2 Ru1 P2 88.84(6) . . ? N1 Ru1 P2 89.29(5) . . ? P1 Ru1 P2 177.759(18) . . ? C1 Ru1 S1 168.24(7) . . ? C2 Ru1 S1 101.08(6) . . ? N1 Ru1 S1 66.43(5) . . ? P1 Ru1 S1 87.696(19) . . ? P2 Ru1 S1 90.076(19) . . ? C41 P1 C31 105.01(11) . . ? C41 P1 C21 104.16(10) . . ? C31 P1 C21 98.85(10) . . ? C41 P1 Ru1 110.77(7) . . ? C31 P1 Ru1 118.33(8) . . ? C21 P1 Ru1 117.94(7) . . ? C51 P2 C61 103.61(10) . . ? C51 P2 C71 104.38(10) . . ? C61 P2 C71 100.55(9) . . ? C51 P2 Ru1 111.18(7) . . ? C61 P2 Ru1 117.60(7) . . ? C71 P2 Ru1 117.72(7) . . ? C10 S1 Ru1 76.19(7) . . ? C10 N1 C11 106.64(18) . . ? C10 N1 Ru1 100.88(13) . . ? C11 N1 Ru1 152.44(15) . . ? C10 N2 C12 106.53(18) . . ? C10 N2 C13 126.12(19) . . ? C12 N2 C13 127.27(19) . . ? O1 C1 Ru1 178.9(2) . . ? C3 C2 Ru1 176.63(19) . . ? C2 C3 C4 177.4(2) . . ? C9 C4 C5 117.4(2) . . ? C9 C4 C3 120.8(2) . . ? C5 C4 C3 121.8(2) . . ? C6 C5 C4 120.8(2) . . ? C7 C6 C5 120.9(3) . . ? C8 C7 C6 118.8(2) . . ? C7 C8 C9 121.1(3) . . ? C8 C9 C4 121.0(3) . . ? N1 C10 N2 111.03(18) . . ? N1 C10 S1 116.47(15) . . ? N2 C10 S1 132.50(17) . . ? C12 C11 N1 108.84(19) . . ? C11 C12 N2 106.96(19) . . ? C22 C21 C26 119.2(2) . . ? C22 C21 P1 118.90(17) . . ? C26 C21 P1 121.57(17) . . ? C23 C22 C21 119.6(2) . . ? C24 C23 C22 120.7(2) . . ? C25 C24 C23 119.8(2) . . ? C24 C25 C26 120.4(2) . . ? C25 C26 C21 120.3(2) . . ? C32 C31 C36 119.3(2) . . ? C32 C31 P1 120.40(18) . . ? C36 C31 P1 120.09(19) . . ? C31 C32 C33 120.1(3) . . ? C34 C33 C32 120.3(3) . . ? C35 C34 C33 119.8(2) . . ? C34 C35 C36 120.5(3) . . ? C31 C36 C35 119.9(3) . . ? C42 C41 C46 118.9(2) . . ? C42 C41 P1 121.16(18) . . ? C46 C41 P1 119.23(17) . . ? C41 C42 C43 120.3(2) . . ? C44 C43 C42 120.1(3) . . ? C43 C44 C45 120.2(2) . . ? C44 C45 C46 119.9(2) . . ? C45 C46 C41 120.5(2) . . ? C52 C51 C56 119.0(2) . . ? C52 C51 P2 120.82(17) . . ? C56 C51 P2 119.70(17) . . ? C53 C52 C51 120.4(2) . . ? C54 C53 C52 119.9(2) . . ? C55 C54 C53 120.3(2) . . ? C54 C55 C56 120.2(2) . . ? C55 C56 C51 120.1(2) . . ? C62 C61 C66 119.0(2) . . ? C62 C61 P2 119.32(18) . . ? C66 C61 P2 121.52(18) . . ? C61 C62 C63 120.2(2) . . ? C64 C63 C62 120.4(3) . . ? C65 C64 C63 119.5(2) . . ? C64 C65 C66 120.8(3) . . ? C65 C66 C61 120.1(2) . . ? C72 C71 C76 118.7(2) . . ? C72 C71 P2 121.22(17) . . ? C76 C71 P2 120.05(17) . . ? C71 C72 C73 120.0(2) . . ? C74 C73 C72 120.8(2) . . ? C73 C74 C75 119.6(2) . . ? C74 C75 C76 120.1(2) . . ? C75 C76 C71 120.8(2) . . ? 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 C41 90.86(10) . . . . ? C2 Ru1 P1 C41 -178.54(10) . . . . ? N1 Ru1 P1 C41 -11.10(9) . . . . ? P2 Ru1 P1 C41 -83.7(5) . . . . ? S1 Ru1 P1 C41 -77.50(8) . . . . ? C1 Ru1 P1 C31 -147.86(11) . . . . ? C2 Ru1 P1 C31 -57.27(10) . . . . ? N1 Ru1 P1 C31 110.18(9) . . . . ? P2 Ru1 P1 C31 37.6(5) . . . . ? S1 Ru1 P1 C31 43.77(8) . . . . ? C1 Ru1 P1 C21 -28.94(10) . . . . ? C2 Ru1 P1 C21 61.65(10) . . . . ? N1 Ru1 P1 C21 -130.91(9) . . . . ? P2 Ru1 P1 C21 156.5(5) . . . . ? S1 Ru1 P1 C21 162.69(8) . . . . ? C1 Ru1 P2 C51 -92.08(10) . . . . ? C2 Ru1 P2 C51 177.37(9) . . . . ? N1 Ru1 P2 C51 9.86(9) . . . . ? P1 Ru1 P2 C51 82.5(5) . . . . ? S1 Ru1 P2 C51 76.29(8) . . . . ? C1 Ru1 P2 C61 27.08(10) . . . . ? C2 Ru1 P2 C61 -63.47(10) . . . . ? N1 Ru1 P2 C61 129.02(9) . . . . ? P1 Ru1 P2 C61 -158.3(5) . . . . ? S1 Ru1 P2 C61 -164.55(8) . . . . ? C1 Ru1 P2 C71 147.62(10) . . . . ? C2 Ru1 P2 C71 57.08(9) . . . . ? N1 Ru1 P2 C71 -110.43(9) . . . . ? P1 Ru1 P2 C71 -37.8(5) . . . . ? S1 Ru1 P2 C71 -44.01(8) . . . . ? C1 Ru1 S1 C10 8.5(3) . . . . ? C2 Ru1 S1 C10 -178.98(9) . . . . ? N1 Ru1 S1 C10 -0.95(9) . . . . ? P1 Ru1 S1 C10 90.10(7) . . . . ? P2 Ru1 S1 C10 -90.15(7) . . . . ? C1 Ru1 N1 C10 -176.81(14) . . . . ? C2 Ru1 N1 C10 10.1(4) . . . . ? P1 Ru1 N1 C10 -86.24(12) . . . . ? P2 Ru1 N1 C10 91.62(12) . . . . ? S1 Ru1 N1 C10 1.23(11) . . . . ? C1 Ru1 N1 C11 0.1(3) . . . . ? C2 Ru1 N1 C11 -173.0(3) . . . . ? P1 Ru1 N1 C11 90.6(3) . . . . ? P2 Ru1 N1 C11 -91.5(3) . . . . ? S1 Ru1 N1 C11 178.1(3) . . . . ? C2 Ru1 C1 O1 -79(11) . . . . ? N1 Ru1 C1 O1 102(11) . . . . ? P1 Ru1 C1 O1 12(11) . . . . ? P2 Ru1 C1 O1 -168(100) . . . . ? S1 Ru1 C1 O1 94(11) . . . . ? C1 Ru1 C2 C3 -50(3) . . . . ? N1 Ru1 C2 C3 123(3) . . . . ? P1 Ru1 C2 C3 -141(3) . . . . ? P2 Ru1 C2 C3 41(3) . . . . ? S1 Ru1 C2 C3 131(3) . . . . ? Ru1 C2 C3 C4 -30(8) . . . . ? C2 C3 C4 C9 -117(5) . . . . ? C2 C3 C4 C5 63(5) . . . . ? C9 C4 C5 C6 0.3(4) . . . . ? C3 C4 C5 C6 -179.6(2) . . . . ? C4 C5 C6 C7 1.1(4) . . . . ? C5 C6 C7 C8 -2.0(4) . . . . ? C6 C7 C8 C9 1.5(5) . . . . ? C7 C8 C9 C4 -0.1(5) . . . . ? C5 C4 C9 C8 -0.8(4) . . . . ? C3 C4 C9 C8 179.1(3) . . . . ? C11 N1 C10 N2 -0.5(2) . . . . ? Ru1 N1 C10 N2 178.05(14) . . . . ? C11 N1 C10 S1 179.64(15) . . . . ? Ru1 N1 C10 S1 -1.87(17) . . . . ? C12 N2 C10 N1 0.4(2) . . . . ? C13 N2 C10 N1 -176.4(2) . . . . ? C12 N2 C10 S1 -179.66(18) . . . . ? C13 N2 C10 S1 3.5(4) . . . . ? Ru1 S1 C10 N1 1.58(14) . . . . ? Ru1 S1 C10 N2 -178.3(2) . . . . ? C10 N1 C11 C12 0.3(2) . . . . ? Ru1 N1 C11 C12 -176.5(2) . . . . ? N1 C11 C12 N2 0.0(3) . . . . ? C10 N2 C12 C11 -0.3(2) . . . . ? C13 N2 C12 C11 176.5(2) . . . . ? C41 P1 C21 C22 -160.38(18) . . . . ? C31 P1 C21 C22 91.59(19) . . . . ? Ru1 P1 C21 C22 -37.2(2) . . . . ? C41 P1 C21 C26 26.4(2) . . . . ? C31 P1 C21 C26 -81.6(2) . . . . ? Ru1 P1 C21 C26 149.65(16) . . . . ? C26 C21 C22 C23 0.7(3) . . . . ? P1 C21 C22 C23 -172.65(18) . . . . ? C21 C22 C23 C24 -0.1(4) . . . . ? C22 C23 C24 C25 -0.8(4) . . . . ? C23 C24 C25 C26 1.0(4) . . . . ? C24 C25 C26 C21 -0.4(4) . . . . ? C22 C21 C26 C25 -0.5(3) . . . . ? P1 C21 C26 C25 172.69(18) . . . . ? C41 P1 C31 C32 140.00(18) . . . . ? C21 P1 C31 C32 -112.66(19) . . . . ? Ru1 P1 C31 C32 15.8(2) . . . . ? C41 P1 C31 C36 -44.6(2) . . . . ? C21 P1 C31 C36 62.7(2) . . . . ? Ru1 P1 C31 C36 -168.75(17) . . . . ? C36 C31 C32 C33 -0.3(3) . . . . ? P1 C31 C32 C33 175.17(17) . . . . ? C31 C32 C33 C34 0.1(4) . . . . ? C32 C33 C34 C35 0.0(4) . . . . ? C33 C34 C35 C36 0.1(4) . . . . ? C32 C31 C36 C35 0.4(4) . . . . ? P1 C31 C36 C35 -175.1(2) . . . . ? C34 C35 C36 C31 -0.3(4) . . . . ? C31 P1 C41 C42 -35.2(2) . . . . ? C21 P1 C41 C42 -138.56(19) . . . . ? Ru1 P1 C41 C42 93.68(19) . . . . ? C31 P1 C41 C46 154.32(17) . . . . ? C21 P1 C41 C46 50.91(19) . . . . ? Ru1 P1 C41 C46 -76.85(17) . . . . ? C46 C41 C42 C43 -0.8(4) . . . . ? P1 C41 C42 C43 -171.3(2) . . . . ? C41 C42 C43 C44 -0.6(4) . . . . ? C42 C43 C44 C45 1.5(4) . . . . ? C43 C44 C45 C46 -0.9(4) . . . . ? C44 C45 C46 C41 -0.5(4) . . . . ? C42 C41 C46 C45 1.3(3) . . . . ? P1 C41 C46 C45 172.06(18) . . . . ? C61 P2 C51 C52 143.13(18) . . . . ? C71 P2 C51 C52 38.3(2) . . . . ? Ru1 P2 C51 C52 -89.65(18) . . . . ? C61 P2 C51 C56 -44.8(2) . . . . ? C71 P2 C51 C56 -149.62(18) . . . . ? Ru1 P2 C51 C56 82.47(18) . . . . ? C56 C51 C52 C53 1.7(3) . . . . ? P2 C51 C52 C53 173.88(18) . . . . ? C51 C52 C53 C54 0.3(4) . . . . ? C52 C53 C54 C55 -1.5(4) . . . . ? C53 C54 C55 C56 0.7(4) . . . . ? C54 C55 C56 C51 1.3(4) . . . . ? C52 C51 C56 C55 -2.5(4) . . . . ? P2 C51 C56 C55 -174.7(2) . . . . ? C51 P2 C61 C62 154.13(18) . . . . ? C71 P2 C61 C62 -98.11(19) . . . . ? Ru1 P2 C61 C62 31.0(2) . . . . ? C51 P2 C61 C66 -29.8(2) . . . . ? C71 P2 C61 C66 77.9(2) . . . . ? Ru1 P2 C61 C66 -152.91(16) . . . . ? C66 C61 C62 C63 -0.6(4) . . . . ? P2 C61 C62 C63 175.54(19) . . . . ? C61 C62 C63 C64 -0.7(4) . . . . ? C62 C63 C64 C65 1.5(4) . . . . ? C63 C64 C65 C66 -1.0(4) . . . . ? C64 C65 C66 C61 -0.3(4) . . . . ? C62 C61 C66 C65 1.1(3) . . . . ? P2 C61 C66 C65 -175.00(19) . . . . ? C51 P2 C71 C72 -137.16(18) . . . . ? C61 P2 C71 C72 115.69(18) . . . . ? Ru1 P2 C71 C72 -13.4(2) . . . . ? C51 P2 C71 C76 45.52(19) . . . . ? C61 P2 C71 C76 -61.62(19) . . . . ? Ru1 P2 C71 C76 169.31(15) . . . . ? C76 C71 C72 C73 -0.9(3) . . . . ? P2 C71 C72 C73 -178.30(17) . . . . ? C71 C72 C73 C74 1.1(4) . . . . ? C72 C73 C74 C75 -0.2(4) . . . . ? C73 C74 C75 C76 -0.8(4) . . . . ? C74 C75 C76 C71 1.0(3) . . . . ? C72 C71 C76 C75 -0.1(3) . . . . ? P2 C71 C76 C75 177.26(17) . . . . ? _diffrn_measured_fraction_theta_max 0.963 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 0.923 _refine_diff_density_min -0.428 _refine_diff_density_rms 0.077