# Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 1999 # CCDC Number: 186/1711 data_k98102 _audit_creation_method SHELXL-97 _chemical_name_systematic ; Ru(OSO2CF3)(CN)(dppe)2 ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C54 H48 F3 N O3 P4 Ru S' _chemical_formula_weight 1072.94 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' 'F' 'F' 0.0171 0.0103 '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 ? _symmetry_space_group_name_H-M ? loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 16.6236(5) _cell_length_b 17.0227(6) _cell_length_c 18.0640(8) _cell_angle_alpha 90.00 _cell_angle_beta 91.978(5) _cell_angle_gamma 90.00 _cell_volume 5108.7(3) _cell_formula_units_Z 4 _cell_measurement_temperature 150.0(1) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description ? _exptl_crystal_colour 'block cut from needle' _exptl_crystal_size_max 0.35 _exptl_crystal_size_mid 0.26 _exptl_crystal_size_min 0.24 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.395 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2200 _exptl_absorpt_coefficient_mu 0.527 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.8370 _exptl_absorpt_correction_T_max 0.8839 _exptl_absorpt_process_details 'Denzo-SMN, (Otwinowski & Minor, 1997)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 150.0(1) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Nonius Kappa-CCD' _diffrn_measurement_method '\f scans and \w scans with \k offsets' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 20405 _diffrn_reflns_av_R_equivalents 0.119 _diffrn_reflns_av_sigmaI/netI 0.8018 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_theta_min 4.15 _diffrn_reflns_theta_max 23.26 _reflns_number_total 7243 _reflns_number_gt 4314 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'KappaCCD server software (Nonius, 1997)' _computing_cell_refinement 'Denzo-SMN (Otwinowski & Minor, 1997)' _computing_data_reduction 'Denzo-SMN (Otwinowski & Minor, 1997)' _computing_structure_solution 'Bruker SHELXTL V5.1' _computing_structure_refinement 'Bruker SHELXTL V5.1' _computing_molecular_graphics 'Bruker SHELXTL V5.1' _computing_publication_material 'Bruker SHELXTL V5.1' _refine_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^)+(0.0902P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 7243 _refine_ls_number_parameters 604 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1241 _refine_ls_R_factor_gt 0.0669 _refine_ls_wR_factor_ref 0.1832 _refine_ls_wR_factor_gt 0.1619 _refine_ls_goodness_of_fit_ref 1.020 _refine_ls_restrained_S_all 1.020 _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 0.26948(4) -0.17228(3) 1.01088(4) 0.0284(2) Uani 1 1 d . . . P1 P 0.21019(13) -0.29816(11) 0.99326(12) 0.0300(5) Uani 1 1 d . . . S1 S 0.48662(14) -0.21422(12) 1.07332(13) 0.0407(6) Uani 1 1 d . . . F1 F 0.6241(3) -0.2661(3) 1.0302(3) 0.0601(15) Uani 1 1 d . . . O1 O 0.4914(4) -0.2660(3) 1.1368(3) 0.0482(17) Uani 1 1 d . . . C1 C 0.1166(5) -0.2945(4) 1.0449(4) 0.030(2) Uani 1 1 d . . . H1B H 0.0785 -0.2565 1.0214 0.036 Uiso 1 1 calc R . . H1C H 0.0907 -0.3469 1.0448 0.036 Uiso 1 1 calc R . . C2 C 0.1385(5) -0.2689(4) 1.1252(4) 0.034(2) Uani 1 1 d . . . H2A H 0.1645 -0.3133 1.1520 0.040 Uiso 1 1 calc R . . H2B H 0.0886 -0.2554 1.1507 0.040 Uiso 1 1 calc R . . C3 C 0.3837(5) -0.0699(5) 0.8865(4) 0.038(2) Uani 1 1 d . . . H3A H 0.4347 -0.0843 0.8634 0.046 Uiso 1 1 calc R . . H3B H 0.3569 -0.0292 0.8552 0.046 Uiso 1 1 calc R . . C4 C 0.4023(5) -0.0360(5) 0.9637(4) 0.036(2) Uani 1 1 d . . . H4A H 0.4197 0.0193 0.9589 0.043 Uiso 1 1 calc R . . H4B H 0.4472 -0.0659 0.9876 0.043 Uiso 1 1 calc R . . C5 C 0.1641(6) -0.1377(4) 0.9743(5) 0.036(2) Uani 1 1 d . . . C6 C 0.5488(5) -0.2639(5) 1.0068(5) 0.044(2) Uani 1 1 d . . . C11 C 0.2588(5) -0.3870(4) 1.0340(5) 0.037(2) Uani 1 1 d . . . C12 C 0.2160(6) -0.4556(5) 1.0403(5) 0.052(3) Uani 1 1 d . . . H12A H 0.1613 -0.4575 1.0233 0.062 Uiso 1 1 calc R . . C13 C 0.2522(7) -0.5223(5) 1.0714(6) 0.066(3) Uani 1 1 d . . . H13A H 0.2232 -0.5703 1.0732 0.080 Uiso 1 1 calc R . . C14 C 0.3287(6) -0.5183(5) 1.0991(6) 0.055(3) Uani 1 1 d . . . H14A H 0.3534 -0.5634 1.1209 0.066 Uiso 1 1 calc R . . C15 C 0.3695(6) -0.4506(5) 1.0960(5) 0.051(3) Uani 1 1 d . . . H15A H 0.4234 -0.4483 1.1153 0.061 Uiso 1 1 calc R . . C16 C 0.3340(6) -0.3834(4) 1.0645(5) 0.042(2) Uani 1 1 d . . . H16A H 0.3627 -0.3352 1.0647 0.050 Uiso 1 1 calc R . . C21 C 0.1734(5) -0.3335(4) 0.9023(4) 0.0288(19) Uani 1 1 d . . . C31 C 0.2558(5) -0.2056(4) 1.2182(5) 0.032(2) Uani 1 1 d . . . C22 C 0.2094(5) -0.3975(4) 0.8672(5) 0.038(2) Uani 1 1 d . . . H22A H 0.2534 -0.4239 0.8912 0.046 Uiso 1 1 calc R . . C23 C 0.1815(6) -0.4225(5) 0.7983(5) 0.044(2) Uani 1 1 d . . . H23A H 0.2071 -0.4648 0.7742 0.052 Uiso 1 1 calc R . . C24 C 0.1148(5) -0.3849(5) 0.7640(5) 0.040(2) Uani 1 1 d . . . H24A H 0.0942 -0.4025 0.7171 0.048 Uiso 1 1 calc R . . C25 C 0.0795(6) -0.3226(5) 0.7985(5) 0.046(2) Uani 1 1 d . . . H25A H 0.0349 -0.2968 0.7749 0.055 Uiso 1 1 calc R . . C26 C 0.1079(5) -0.2964(5) 0.8675(5) 0.043(2) Uani 1 1 d . . . H26A H 0.0826 -0.2533 0.8908 0.051 Uiso 1 1 calc R . . C32 C 0.2147(6) -0.1972(4) 1.2829(5) 0.040(2) Uani 1 1 d . . . H32A H 0.1622 -0.1750 1.2816 0.048 Uiso 1 1 calc R . . C33 C 0.2511(7) -0.2217(5) 1.3509(5) 0.049(3) Uani 1 1 d . . . H33A H 0.2229 -0.2150 1.3954 0.059 Uiso 1 1 calc R . . C34 C 0.3249(6) -0.2544(5) 1.3537(5) 0.046(3) Uani 1 1 d . . . H34A H 0.3484 -0.2707 1.3999 0.055 Uiso 1 1 calc R . . C35 C 0.3659(6) -0.2641(4) 1.2904(6) 0.046(3) Uani 1 1 d . . . H35A H 0.4180 -0.2871 1.2926 0.055 Uiso 1 1 calc R . . C36 C 0.3317(5) -0.2401(4) 1.2222(5) 0.040(2) Uani 1 1 d . . . H36A H 0.3606 -0.2475 1.1782 0.048 Uiso 1 1 calc R . . C41 C 0.1436(5) -0.0998(4) 1.1502(4) 0.029(2) Uani 1 1 d . . . C42 C 0.1744(5) -0.0383(4) 1.1965(4) 0.033(2) Uani 1 1 d . . . H42A H 0.2267 -0.0422 1.2191 0.039 Uiso 1 1 calc R . . C43 C 0.1276(5) 0.0266(4) 1.2080(4) 0.035(2) Uani 1 1 d . . . H43A H 0.1485 0.0674 1.2390 0.042 Uiso 1 1 calc R . . C44 C 0.0518(5) 0.0353(4) 1.1765(4) 0.036(2) Uani 1 1 d . . . H44A H 0.0215 0.0817 1.1845 0.044 Uiso 1 1 calc R . . C45 C 0.0205(5) -0.0251(4) 1.1329(4) 0.035(2) Uani 1 1 d . . . H45A H -0.0320 -0.0200 1.1109 0.042 Uiso 1 1 calc R . . C46 C 0.0641(5) -0.0925(4) 1.1209(4) 0.033(2) Uani 1 1 d . . . H46A H 0.0406 -0.1342 1.0927 0.040 Uiso 1 1 calc R . . C51 C 0.2442(5) -0.1392(5) 0.8146(4) 0.037(2) Uani 1 1 d . . . C52 C 0.2030(5) -0.0673(5) 0.8121(5) 0.041(2) Uani 1 1 d . . . H52A H 0.2134 -0.0295 0.8499 0.049 Uiso 1 1 calc R . . C53 C 0.1475(6) -0.0506(5) 0.7554(5) 0.043(2) Uani 1 1 d . . . H53A H 0.1214 -0.0009 0.7535 0.052 Uiso 1 1 calc R . . C54 C 0.1305(6) -0.1057(6) 0.7024(5) 0.057(3) Uani 1 1 d . . . H54A H 0.0924 -0.0943 0.6635 0.068 Uiso 1 1 calc R . . C55 C 0.1687(6) -0.1785(6) 0.7050(5) 0.055(3) Uani 1 1 d . . . H55A H 0.1565 -0.2167 0.6680 0.066 Uiso 1 1 calc R . . C56 C 0.2249(5) -0.1953(5) 0.7619(5) 0.046(2) Uani 1 1 d . . . H56A H 0.2499 -0.2454 0.7643 0.055 Uiso 1 1 calc R . . C61 C 0.3779(5) -0.2361(5) 0.8508(4) 0.034(2) Uani 1 1 d . . . C62 C 0.3863(5) -0.3092(5) 0.8867(5) 0.040(2) Uani 1 1 d . . . H62A H 0.3615 -0.3181 0.9326 0.049 Uiso 1 1 calc R . . C63 C 0.4310(6) -0.3681(5) 0.8545(5) 0.047(3) Uani 1 1 d . . . H63A H 0.4368 -0.4174 0.8788 0.056 Uiso 1 1 calc R . . C64 C 0.4667(6) -0.3566(5) 0.7891(5) 0.045(2) Uani 1 1 d . . . H64B H 0.4958 -0.3982 0.7674 0.053 Uiso 1 1 calc R . . C65 C 0.4610(6) -0.2858(6) 0.7544(5) 0.054(3) Uani 1 1 d . . . H65A H 0.4885 -0.2773 0.7099 0.065 Uiso 1 1 calc R . . C66 C 0.4145(5) -0.2251(5) 0.7841(5) 0.046(2) Uani 1 1 d . . . H66A H 0.4082 -0.1767 0.7584 0.056 Uiso 1 1 calc R . . C71 C 0.3537(5) -0.0009(4) 1.1103(4) 0.033(2) Uani 1 1 d . . . C72 C 0.3838(5) -0.0531(4) 1.1654(4) 0.033(2) Uani 1 1 d . . . H72A H 0.3851 -0.1078 1.1554 0.040 Uiso 1 1 calc R . . C73 C 0.4110(5) -0.0258(4) 1.2329(5) 0.038(2) Uani 1 1 d . . . H73A H 0.4307 -0.0617 1.2695 0.045 Uiso 1 1 calc R . . C74 C 0.4100(6) 0.0530(5) 1.2480(5) 0.048(3) Uani 1 1 d . . . H74A H 0.4296 0.0718 1.2947 0.058 Uiso 1 1 calc R . . C75 C 0.3805(6) 0.1049(5) 1.1953(5) 0.056(3) Uani 1 1 d . . . H75A H 0.3791 0.1595 1.2062 0.067 Uiso 1 1 calc R . . C76 C 0.3532(6) 0.0790(5) 1.1276(5) 0.048(3) Uani 1 1 d . . . H76A H 0.3337 0.1158 1.0917 0.058 Uiso 1 1 calc R . . C81 C 0.2495(5) 0.0382(4) 0.9872(4) 0.028(2) Uani 1 1 d . . . C82 C 0.2754(6) 0.0940(5) 0.9375(5) 0.041(2) Uani 1 1 d . . . H82A H 0.3283 0.0910 0.9194 0.049 Uiso 1 1 calc R . . C83 C 0.2233(6) 0.1556(5) 0.9134(5) 0.041(2) Uani 1 1 d . . . H83A H 0.2403 0.1931 0.8783 0.050 Uiso 1 1 calc R . . C84 C 0.1467(6) 0.1601(4) 0.9422(5) 0.039(2) Uani 1 1 d . . . H84A H 0.1114 0.2014 0.9270 0.047 Uiso 1 1 calc R . . C85 C 0.1219(5) 0.1060(4) 0.9917(5) 0.037(2) Uani 1 1 d . . . H85A H 0.0696 0.1097 1.0110 0.044 Uiso 1 1 calc R . . C86 C 0.1732(5) 0.0449(4) 1.0142(4) 0.032(2) Uani 1 1 d . . . H86A H 0.1552 0.0072 1.0487 0.038 Uiso 1 1 calc R . . N1 N 0.0990(5) -0.1209(4) 0.9516(4) 0.0375(18) Uani 1 1 d . . . P2 P 0.20741(13) -0.18289(11) 1.12844(12) 0.0302(5) Uani 1 1 d . . . F2 F 0.5253(3) -0.3395(3) 0.9977(3) 0.0562(15) Uani 1 1 d . . . O2 O 0.5263(4) -0.1395(3) 1.0830(3) 0.0456(16) Uani 1 1 d . . . P3 P 0.31785(13) -0.15772(11) 0.89031(12) 0.0313(5) Uani 1 1 d . . . F3 F 0.5444(3) -0.2285(3) 0.9416(3) 0.0592(15) Uani 1 1 d . . . O3 O 0.4076(3) -0.2093(3) 1.0366(3) 0.0344(14) Uani 1 1 d . . . P4 P 0.31573(13) -0.04031(11) 1.02195(12) 0.0311(5) 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 0.0312(4) 0.0225(3) 0.0314(4) -0.0026(3) 0.0009(3) -0.0026(3) P1 0.0334(13) 0.0237(10) 0.0325(12) -0.0002(9) -0.0038(11) -0.0013(9) S1 0.0387(14) 0.0348(12) 0.0482(14) -0.0012(10) -0.0032(12) -0.0026(10) F1 0.033(3) 0.090(4) 0.056(4) -0.014(3) -0.011(3) 0.003(3) O1 0.053(4) 0.049(3) 0.041(4) 0.015(3) -0.008(3) -0.005(3) C1 0.024(5) 0.025(4) 0.039(5) 0.003(4) -0.008(4) -0.006(3) C2 0.040(5) 0.027(4) 0.034(5) 0.001(4) 0.006(4) -0.010(4) C3 0.037(5) 0.044(5) 0.032(5) -0.002(4) -0.002(4) -0.005(4) C4 0.023(5) 0.039(5) 0.045(5) 0.007(4) 0.001(4) -0.007(4) C5 0.049(6) 0.029(4) 0.031(5) -0.001(4) 0.001(5) -0.015(4) C6 0.038(6) 0.059(6) 0.033(5) -0.003(5) -0.005(5) -0.006(4) C11 0.035(5) 0.027(4) 0.048(6) -0.006(4) -0.019(5) -0.003(4) C12 0.058(7) 0.038(5) 0.057(6) 0.017(5) -0.017(5) -0.008(5) C13 0.073(8) 0.032(5) 0.092(9) 0.007(5) -0.018(7) -0.009(5) C14 0.067(7) 0.029(5) 0.067(7) 0.009(5) -0.020(6) -0.004(5) C15 0.056(7) 0.047(6) 0.048(6) 0.005(5) -0.012(5) -0.003(5) C16 0.066(7) 0.021(4) 0.038(5) 0.000(4) -0.011(5) 0.000(4) C21 0.031(5) 0.022(4) 0.033(4) -0.005(4) -0.003(4) -0.007(4) C31 0.038(5) 0.018(4) 0.039(5) 0.002(4) 0.002(4) -0.008(4) C22 0.042(6) 0.034(5) 0.038(5) -0.004(4) -0.005(4) 0.005(4) C23 0.049(6) 0.044(5) 0.038(5) -0.007(4) -0.001(5) 0.005(4) C24 0.048(6) 0.038(5) 0.034(5) -0.008(4) -0.006(5) -0.010(4) C25 0.048(6) 0.044(5) 0.044(5) -0.005(5) -0.017(5) 0.003(5) C26 0.040(6) 0.034(4) 0.054(6) -0.004(4) -0.001(5) 0.003(4) C32 0.056(6) 0.022(4) 0.044(6) -0.002(4) 0.008(5) 0.001(4) C33 0.087(8) 0.031(5) 0.029(5) 0.006(4) 0.002(5) -0.010(5) C34 0.057(7) 0.034(5) 0.045(6) 0.008(4) -0.019(6) -0.001(5) C35 0.044(6) 0.027(4) 0.065(7) 0.012(5) -0.011(6) 0.003(4) C36 0.047(6) 0.024(4) 0.051(6) 0.003(4) 0.005(5) -0.002(4) C41 0.038(5) 0.019(4) 0.032(5) -0.002(3) 0.006(4) -0.009(3) C42 0.042(5) 0.025(4) 0.031(5) 0.008(4) 0.002(4) -0.004(4) C43 0.048(6) 0.026(4) 0.031(5) -0.003(4) 0.000(4) -0.003(4) C44 0.037(6) 0.032(4) 0.040(5) -0.005(4) 0.007(4) 0.006(4) C45 0.054(6) 0.023(4) 0.027(4) 0.005(4) -0.009(4) 0.004(4) C46 0.034(5) 0.035(4) 0.031(5) 0.007(4) -0.001(4) 0.002(4) C51 0.042(6) 0.037(5) 0.031(5) 0.001(4) -0.004(4) -0.010(4) C52 0.055(6) 0.033(5) 0.034(5) -0.001(4) -0.005(5) 0.002(4) C53 0.048(6) 0.050(5) 0.031(5) 0.006(4) 0.010(5) 0.007(4) C54 0.047(7) 0.076(7) 0.047(6) 0.000(5) -0.015(5) 0.008(5) C55 0.064(7) 0.058(6) 0.041(6) -0.009(5) -0.012(5) 0.003(5) C56 0.043(6) 0.046(5) 0.048(6) 0.004(4) -0.008(5) -0.003(4) C61 0.034(5) 0.041(5) 0.027(5) -0.003(4) -0.001(4) 0.004(4) C62 0.039(6) 0.048(5) 0.034(5) -0.007(4) 0.002(4) 0.003(4) C63 0.054(7) 0.037(5) 0.047(6) -0.011(4) -0.010(5) -0.006(4) C64 0.048(6) 0.045(5) 0.042(6) -0.011(5) 0.018(5) -0.001(4) C65 0.047(6) 0.076(7) 0.041(6) -0.012(5) 0.024(5) -0.003(5) C66 0.040(6) 0.060(6) 0.040(6) 0.003(5) 0.004(5) 0.000(5) C71 0.028(5) 0.031(4) 0.039(5) -0.001(4) 0.000(4) -0.001(4) C72 0.037(5) 0.026(4) 0.037(5) 0.005(4) -0.001(4) 0.008(4) C73 0.045(6) 0.030(5) 0.038(5) -0.001(4) -0.008(5) 0.005(4) C74 0.050(6) 0.044(5) 0.049(6) -0.013(5) -0.012(5) 0.005(4) C75 0.088(8) 0.026(5) 0.051(6) -0.009(4) -0.023(6) 0.013(5) C76 0.072(7) 0.029(5) 0.042(6) 0.001(4) -0.023(5) 0.007(4) C81 0.034(5) 0.020(4) 0.031(4) 0.001(3) -0.005(4) -0.004(3) C82 0.041(6) 0.034(5) 0.048(6) 0.008(4) -0.004(5) -0.002(4) C83 0.041(6) 0.044(5) 0.038(5) 0.005(4) -0.004(5) -0.012(4) C84 0.049(6) 0.021(4) 0.046(5) 0.006(4) -0.014(5) -0.002(4) C85 0.038(5) 0.031(4) 0.040(5) -0.008(4) -0.009(4) -0.004(4) C86 0.035(5) 0.025(4) 0.034(5) 0.008(4) -0.007(4) -0.002(4) N1 0.043(5) 0.036(4) 0.032(4) -0.002(3) -0.005(4) -0.005(3) P2 0.0355(13) 0.0217(10) 0.0331(12) -0.0013(9) -0.0002(10) -0.0010(9) F2 0.061(4) 0.044(3) 0.063(3) -0.014(3) -0.005(3) 0.005(3) O2 0.053(4) 0.028(3) 0.055(4) -0.002(3) -0.001(3) -0.006(3) P3 0.0319(13) 0.0321(11) 0.0301(12) -0.0031(9) 0.0009(10) -0.0028(9) F3 0.051(4) 0.079(4) 0.047(3) 0.009(3) -0.006(3) -0.006(3) O3 0.030(3) 0.028(3) 0.045(3) -0.003(3) -0.003(3) -0.004(2) P4 0.0342(14) 0.0252(10) 0.0338(12) 0.0005(9) -0.0025(11) -0.0036(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 C5 1.942(10) . ? Ru1 P3 2.361(2) . ? Ru1 P1 2.376(2) . ? Ru1 P4 2.380(2) . ? Ru1 P2 2.400(2) . ? Ru1 O3 2.410(5) . ? P1 C21 1.835(7) . ? P1 C1 1.843(9) . ? P1 C11 1.855(8) . ? S1 O2 1.440(5) . ? S1 O1 1.446(6) . ? S1 O3 1.454(5) . ? S1 C6 1.820(10) . ? F1 C6 1.308(9) . ? C1 C2 1.546(10) . ? C2 P2 1.858(7) . ? C3 C4 1.530(11) . ? C3 P3 1.856(8) . ? C4 P4 1.813(9) . ? C5 N1 1.180(10) . ? C6 F3 1.322(10) . ? C6 F2 1.353(9) . ? C11 C16 1.350(11) . ? C11 C12 1.374(11) . ? C12 C13 1.394(12) . ? C13 C14 1.352(13) . ? C14 C15 1.339(12) . ? C15 C16 1.399(11) . ? C21 C26 1.390(11) . ? C21 C22 1.404(11) . ? C31 C32 1.382(12) . ? C31 C36 1.391(12) . ? C31 P2 1.826(8) . ? C22 C23 1.382(11) . ? C23 C24 1.405(11) . ? C24 C25 1.373(12) . ? C25 C26 1.391(11) . ? C32 C33 1.413(11) . ? C33 C34 1.347(13) . ? C34 C35 1.361(13) . ? C35 C36 1.401(11) . ? C41 C46 1.412(10) . ? C41 C42 1.424(10) . ? C41 P2 1.819(8) . ? C42 C43 1.373(11) . ? C43 C44 1.371(11) . ? C44 C45 1.387(10) . ? C45 C46 1.378(11) . ? C51 C56 1.379(11) . ? C51 C52 1.402(11) . ? C51 P3 1.830(8) . ? C52 C53 1.384(10) . ? C53 C54 1.363(12) . ? C54 C55 1.393(12) . ? C55 C56 1.394(11) . ? C61 C66 1.380(12) . ? C61 C62 1.408(11) . ? C61 P3 1.826(8) . ? C62 C63 1.389(12) . ? C63 C64 1.354(13) . ? C64 C65 1.361(13) . ? C65 C66 1.409(13) . ? C71 C76 1.396(10) . ? C71 C72 1.411(10) . ? C71 P4 1.824(8) . ? C72 C73 1.368(10) . ? C73 C74 1.368(11) . ? C74 C75 1.378(11) . ? C75 C76 1.362(11) . ? C81 C86 1.381(11) . ? C81 C82 1.385(11) . ? C81 P4 1.829(7) . ? C82 C83 1.420(11) . ? C83 C84 1.394(13) . ? C84 C85 1.357(11) . ? C85 C86 1.397(10) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C5 Ru1 P3 89.2(3) . . ? C5 Ru1 P1 82.1(2) . . ? P3 Ru1 P1 97.13(7) . . ? C5 Ru1 P4 91.6(2) . . ? P3 Ru1 P4 81.90(8) . . ? P1 Ru1 P4 173.62(7) . . ? C5 Ru1 P2 85.0(3) . . ? P3 Ru1 P2 174.25(8) . . ? P1 Ru1 P2 82.04(7) . . ? P4 Ru1 P2 98.29(7) . . ? C5 Ru1 O3 170.7(3) . . ? P3 Ru1 O3 81.53(14) . . ? P1 Ru1 O3 100.24(12) . . ? P4 Ru1 O3 85.88(12) . . ? P2 Ru1 O3 104.22(14) . . ? C21 P1 C1 101.7(4) . . ? C21 P1 C11 102.4(3) . . ? C1 P1 C11 101.0(4) . . ? C21 P1 Ru1 122.7(2) . . ? C1 P1 Ru1 104.8(2) . . ? C11 P1 Ru1 120.6(2) . . ? O2 S1 O1 115.5(3) . . ? O2 S1 O3 114.0(3) . . ? O1 S1 O3 114.9(4) . . ? O2 S1 C6 102.9(4) . . ? O1 S1 C6 102.9(4) . . ? O3 S1 C6 104.5(4) . . ? C2 C1 P1 108.0(5) . . ? C1 C2 P2 112.2(6) . . ? C4 C3 P3 111.7(6) . . ? C3 C4 P4 112.0(6) . . ? N1 C5 Ru1 176.4(7) . . ? F1 C6 F3 108.9(8) . . ? F1 C6 F2 106.4(7) . . ? F3 C6 F2 108.6(7) . . ? F1 C6 S1 111.0(6) . . ? F3 C6 S1 111.1(6) . . ? F2 C6 S1 110.7(6) . . ? C16 C11 C12 118.7(7) . . ? C16 C11 P1 120.6(6) . . ? C12 C11 P1 120.4(6) . . ? C11 C12 C13 120.5(8) . . ? C14 C13 C12 119.7(9) . . ? C15 C14 C13 120.0(8) . . ? C14 C15 C16 120.8(9) . . ? C11 C16 C15 120.1(8) . . ? C26 C21 C22 119.2(7) . . ? C26 C21 P1 119.1(6) . . ? C22 C21 P1 121.6(6) . . ? C32 C31 C36 118.3(8) . . ? C32 C31 P2 120.8(7) . . ? C36 C31 P2 120.4(7) . . ? C23 C22 C21 120.7(8) . . ? C22 C23 C24 119.5(8) . . ? C25 C24 C23 119.7(7) . . ? C24 C25 C26 121.2(8) . . ? C21 C26 C25 119.7(8) . . ? C31 C32 C33 119.7(9) . . ? C34 C33 C32 121.1(10) . . ? C33 C34 C35 120.0(8) . . ? C34 C35 C36 120.3(9) . . ? C31 C36 C35 120.5(9) . . ? C46 C41 C42 118.0(7) . . ? C46 C41 P2 122.2(5) . . ? C42 C41 P2 119.8(6) . . ? C43 C42 C41 119.1(7) . . ? C44 C43 C42 122.8(7) . . ? C43 C44 C45 118.5(7) . . ? C46 C45 C44 121.1(8) . . ? C45 C46 C41 120.4(7) . . ? C56 C51 C52 118.7(7) . . ? C56 C51 P3 122.0(6) . . ? C52 C51 P3 119.2(6) . . ? C53 C52 C51 121.1(7) . . ? C54 C53 C52 119.7(8) . . ? C53 C54 C55 120.3(8) . . ? C54 C55 C56 120.1(8) . . ? C51 C56 C55 120.1(8) . . ? C66 C61 C62 118.8(8) . . ? C66 C61 P3 120.3(6) . . ? C62 C61 P3 120.8(7) . . ? C63 C62 C61 119.4(9) . . ? C64 C63 C62 121.2(9) . . ? C63 C64 C65 120.3(9) . . ? C64 C65 C66 120.3(9) . . ? C61 C66 C65 119.8(9) . . ? C76 C71 C72 117.4(7) . . ? C76 C71 P4 123.3(6) . . ? C72 C71 P4 119.3(5) . . ? C73 C72 C71 120.9(7) . . ? C72 C73 C74 120.2(7) . . ? C73 C74 C75 119.9(8) . . ? C76 C75 C74 120.8(8) . . ? C75 C76 C71 120.8(7) . . ? C86 C81 C82 118.9(7) . . ? C86 C81 P4 119.2(6) . . ? C82 C81 P4 121.8(7) . . ? C81 C82 C83 120.3(9) . . ? C84 C83 C82 118.8(8) . . ? C85 C84 C83 120.7(8) . . ? C84 C85 C86 120.1(9) . . ? C81 C86 C85 121.1(7) . . ? C41 P2 C31 102.5(4) . . ? C41 P2 C2 104.8(4) . . ? C31 P2 C2 96.5(3) . . ? C41 P2 Ru1 113.8(3) . . ? C31 P2 Ru1 127.7(3) . . ? C2 P2 Ru1 108.3(3) . . ? C61 P3 C51 101.2(4) . . ? C61 P3 C3 104.1(4) . . ? C51 P3 C3 102.3(4) . . ? C61 P3 Ru1 119.5(3) . . ? C51 P3 Ru1 117.8(3) . . ? C3 P3 Ru1 109.8(3) . . ? S1 O3 Ru1 160.5(3) . . ? C4 P4 C71 103.6(4) . . ? C4 P4 C81 104.6(4) . . ? C71 P4 C81 102.6(3) . . ? C4 P4 Ru1 104.5(3) . . ? C71 P4 Ru1 121.4(3) . . ? C81 P4 Ru1 118.2(2) . . ? _diffrn_measured_fraction_theta_max 0.986 _diffrn_reflns_theta_full 23.26 _diffrn_measured_fraction_theta_full 0.986 _refine_diff_density_max 1.021 _refine_diff_density_rms 0.107 _refine_diff_density_min -0.493