Supplementary Material (ESI) for Dalton Transactions This journal is © The Royal Society of Chemistry 2003 data_global _journal_name_full 'Dalton Trans.' _journal_coden_Cambridge 0222 loop_ _publ_author_name 'Enzo Alessio' 'Barbara Serli' 'Lesley Yellowlees' 'Ennio Zangrando' _publ_contact_author_name 'Prof Enzo Alessio' _publ_contact_author_address ; Department of Chemical Sciences University of Trieste Via L. Giorgieri 1 Trieste 34127 ITALY ; _publ_contact_author_email ALESSI@UNIV.TRIESTE.IT _publ_section_title ; The first examples of four and five O-bonded dmso ligands on a ruthenium centre. ; data_2 _database_code_CSD 215684 _audit_creation_method SHELXL-97 _chemical_name_systematic ; cis-nitrosyl-chloride-tetra-dimethylsulfoxide,O-ruthenium(II) bistriflate dichloromethane solvated ; _chemical_name_common ; cis-nitrosyl-chloride-tetra-dimethylsulfoxide,O-ruthenium(ii) bistriflate dichloromethane solvated ; _chemical_melting_point ? _chemical_formula_moiety '[(C2 H6 S O)4 (N O 1+) (Cl -1) Ru 2+] 2(C F3 S O3 1-) (0.5 C H2 Cl2)' _chemical_formula_sum 'C10.50 H25 Cl2 F6 N O11 Ru S6' _chemical_formula_weight 819.65 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' 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' F F 0.0171 0.0103 '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 8.540(3) _cell_length_b 13.012(4) _cell_length_c 15.407(4) _cell_angle_alpha 110.87(3) _cell_angle_beta 89.77(2) _cell_angle_gamma 104.79(3) _cell_volume 1539.5(8) _cell_formula_units_Z 2 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description prismatic _exptl_crystal_colour yellow _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.24 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.768 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 822 _exptl_absorpt_coefficient_mu 1.171 _exptl_absorpt_correction_type refdelf _exptl_absorpt_correction_T_min 0.5332 _exptl_absorpt_correction_T_max 0.8130 _exptl_absorpt_process_details ; Parkin S,Moezzi B & Hope H, (1995) J. Appl. Cryst. 28, 53-56 Cubic fit to sin(theta)/lambda - 24 parameters ; _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 'image plate dip1030' _diffrn_measurement_method 'laser scanner' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 10297 _diffrn_reflns_av_R_equivalents 0.0435 _diffrn_reflns_av_sigmaI/netI 0.0588 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_theta_min 2.73 _diffrn_reflns_theta_max 27.10 _reflns_number_total 6219 _reflns_number_gt 5390 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Nonius Xpress' _computing_cell_refinement 'Mosflm (Acta Cryst. D50, 760, 1994)' _computing_data_reduction 'Scala (Acta Cryst. D50, 760, 1994)' _computing_structure_solution 'SHELX97 (Sheldrick, 1998)' _computing_structure_refinement 'SHELX97 (Sheldrick, 1998)' _computing_molecular_graphics 'Ortep3/windows (Farrugia,1997)' _computing_publication_material 'Wingx 1.64.04 (Farrugia, 1999)' _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^)+(0.0758P)^2^+2.5613P] 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 6218 _refine_ls_number_parameters 360 _refine_ls_number_restraints 21 _refine_ls_R_factor_all 0.0562 _refine_ls_R_factor_gt 0.0493 _refine_ls_wR_factor_ref 0.1462 _refine_ls_wR_factor_gt 0.1396 _refine_ls_goodness_of_fit_ref 1.043 _refine_ls_restrained_S_all 1.072 _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 Ru Ru 0.49394(4) 0.21917(3) 0.30540(2) 0.03128(13) Uani 1 1 d . . . Cl1 Cl 0.62520(14) 0.25993(10) 0.18223(8) 0.0424(3) Uani 1 1 d . . . N1 N 0.6506(4) 0.1655(3) 0.3252(3) 0.0374(8) Uani 1 1 d . . . O5 O 0.7520(5) 0.1219(4) 0.3252(3) 0.0597(10) Uani 1 1 d . . . S1 S 0.24261(14) 0.24640(10) 0.17319(8) 0.0416(3) Uani 1 1 d . . . S2 S 0.74303(13) 0.46487(9) 0.39975(8) 0.0381(2) Uani 1 1 d . . . S3 S 0.41866(14) -0.01867(10) 0.13622(9) 0.0462(3) Uani 1 1 d . . . S4 S 0.31211(13) 0.07606(9) 0.41708(8) 0.0360(2) Uani 1 1 d . . . O1 O 0.3120(4) 0.2793(3) 0.2757(2) 0.0390(7) Uani 1 1 d . . . O2 O 0.5774(4) 0.3803(2) 0.4003(2) 0.0401(7) Uani 1 1 d . . . O3 O 0.3502(4) 0.0630(3) 0.2186(2) 0.0393(7) Uani 1 1 d . . . O4 O 0.3600(4) 0.1970(2) 0.4112(2) 0.0373(6) Uani 1 1 d . . . C1 C 0.0329(6) 0.2369(5) 0.1849(4) 0.0567(13) Uani 1 1 d . . . H1A H -0.0223 0.1625 0.1879 0.085 Uiso 1 1 calc R . . H1B H -0.0158 0.2449 0.1310 0.085 Uiso 1 1 calc R . . H1C H 0.0213 0.2979 0.2422 0.085 Uiso 1 1 calc R . . C2 C 0.3047(8) 0.3760(5) 0.1527(4) 0.0556(13) Uani 1 1 d . . . H2A H 0.2766 0.4372 0.2038 0.083 Uiso 1 1 calc R . . H2B H 0.2491 0.3666 0.0937 0.083 Uiso 1 1 calc R . . H2C H 0.4226 0.3960 0.1492 0.083 Uiso 1 1 calc R . . C3 C 0.6884(8) 0.5574(5) 0.3502(5) 0.0642(16) Uani 1 1 d . . . H3A H 0.6634 0.5176 0.2826 0.096 Uiso 1 1 calc R . . H3B H 0.7793 0.6261 0.3632 0.096 Uiso 1 1 calc R . . H3C H 0.5926 0.5793 0.3777 0.096 Uiso 1 1 calc R . . C4 C 0.7787(7) 0.5578(4) 0.5185(4) 0.0516(12) Uani 1 1 d . . . H4A H 0.6801 0.5814 0.5387 0.077 Uiso 1 1 calc R . . H4B H 0.8683 0.6255 0.5256 0.077 Uiso 1 1 calc R . . H4C H 0.8074 0.5181 0.5568 0.077 Uiso 1 1 calc R . . C5 C 0.2954(8) -0.0335(6) 0.0365(4) 0.0636(16) Uani 1 1 d . . . H5A H 0.1810 -0.0469 0.0494 0.095 Uiso 1 1 calc R . . H5B H 0.3084 -0.0983 -0.0174 0.095 Uiso 1 1 calc R . . H5C H 0.3294 0.0365 0.0228 0.095 Uiso 1 1 calc R . . C6 C 0.3294(8) -0.1523(5) 0.1454(6) 0.0706(19) Uani 1 1 d . . . H6A H 0.3678 -0.1513 0.2056 0.106 Uiso 1 1 calc R . . H6B H 0.3602 -0.2126 0.0948 0.106 Uiso 1 1 calc R . . H6C H 0.2107 -0.1672 0.1408 0.106 Uiso 1 1 calc R . . C7 C 0.1029(6) 0.0224(4) 0.3788(4) 0.0465(11) Uani 1 1 d . . . H7A H 0.0453 0.0777 0.4149 0.070 Uiso 1 1 calc R . . H7B H 0.0597 -0.0501 0.3878 0.070 Uiso 1 1 calc R . . H7C H 0.0873 0.0099 0.3125 0.070 Uiso 1 1 calc R . . C8 C 0.3023(6) 0.1102(4) 0.5389(3) 0.0412(9) Uani 1 1 d . . . H8A H 0.4103 0.1539 0.5718 0.062 Uiso 1 1 calc R . . H8B H 0.2664 0.0395 0.5515 0.062 Uiso 1 1 calc R . . H8C H 0.2249 0.1559 0.5607 0.062 Uiso 1 1 calc R . . S10 S 0.81466(18) 0.84297(13) 0.10104(9) 0.0526(3) Uani 1 1 d . . . O10 O 0.9199(6) 0.7810(5) 0.0447(3) 0.0826(15) Uani 1 1 d . . . O11 O 0.6632(5) 0.8284(4) 0.0517(3) 0.0644(11) Uani 1 1 d . . . O12 O 0.8953(9) 0.9560(4) 0.1616(4) 0.0980(18) Uani 1 1 d . . . C10 C 0.7521(9) 0.7685(7) 0.1804(5) 0.0727(18) Uani 1 1 d . . . F1 F 0.6664(8) 0.6630(5) 0.1363(5) 0.129(2) Uani 1 1 d . . . F2 F 0.8805(6) 0.7654(5) 0.2275(4) 0.0985(15) Uani 1 1 d . . . F3 F 0.6620(7) 0.8195(7) 0.2420(4) 0.132(2) Uani 1 1 d . . . S20 S 0.83022(14) 0.24642(10) 0.55411(9) 0.0444(3) Uani 1 1 d . . . O20 O 0.6904(5) 0.1514(4) 0.5278(4) 0.0713(13) Uani 1 1 d . . . O21 O 0.9765(5) 0.2201(4) 0.5678(3) 0.0576(9) Uani 1 1 d . . . O22 O 0.8441(6) 0.3194(4) 0.5028(3) 0.0683(11) Uani 1 1 d . . . C20 C 0.7980(8) 0.3338(6) 0.6690(5) 0.0679(16) Uani 1 1 d . . . F4 F 0.7904(9) 0.2818(6) 0.7278(4) 0.131(2) Uani 1 1 d . . . F5 F 0.9125(6) 0.4328(4) 0.7009(3) 0.0929(14) Uani 1 1 d . . . F6 F 0.6560(6) 0.3599(4) 0.6688(5) 0.117(2) Uani 1 1 d . . . C30 C 1.0527(13) 0.5425(9) 0.0954(9) 0.058(3) Uani 0.50 1 d PDU . . H30A H 1.0874 0.5720 0.1630 0.070 Uiso 0.50 1 calc PR . . H30B H 1.0103 0.6020 0.0856 0.070 Uiso 0.50 1 calc PR . . Cl2 Cl 0.9017(10) 0.4464(6) 0.0834(6) 0.165(3) Uani 0.50 1 d PDU . . Cl3 Cl 1.2305(12) 0.5534(5) 0.0457(6) 0.175(3) Uani 0.50 1 d PDU . . 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 Ru 0.02660(18) 0.03188(19) 0.0339(2) 0.00990(14) 0.00553(13) 0.00861(13) Cl1 0.0397(5) 0.0491(6) 0.0430(6) 0.0199(5) 0.0150(5) 0.0158(5) N1 0.0356(18) 0.0386(18) 0.0370(19) 0.0105(15) 0.0039(16) 0.0132(15) O5 0.056(2) 0.077(3) 0.057(2) 0.021(2) 0.0074(19) 0.042(2) S1 0.0398(6) 0.0472(6) 0.0368(5) 0.0095(5) 0.0026(5) 0.0187(5) S2 0.0296(5) 0.0336(5) 0.0490(6) 0.0140(5) 0.0045(4) 0.0067(4) S3 0.0348(5) 0.0370(6) 0.0520(7) 0.0009(5) 0.0130(5) 0.0070(4) S4 0.0347(5) 0.0328(5) 0.0397(5) 0.0121(4) 0.0116(4) 0.0096(4) O1 0.0370(15) 0.0450(17) 0.0318(15) 0.0064(13) 0.0021(13) 0.0169(13) O2 0.0332(15) 0.0300(14) 0.0481(18) 0.0067(13) 0.0103(14) 0.0048(12) O3 0.0305(14) 0.0394(16) 0.0360(15) 0.0028(13) 0.0068(13) 0.0054(12) O4 0.0392(15) 0.0314(14) 0.0395(16) 0.0115(12) 0.0108(13) 0.0091(12) C1 0.038(2) 0.067(3) 0.060(3) 0.015(3) -0.002(2) 0.016(2) C2 0.065(3) 0.056(3) 0.055(3) 0.026(3) 0.003(3) 0.025(3) C3 0.062(3) 0.047(3) 0.086(4) 0.034(3) -0.018(3) 0.005(3) C4 0.047(3) 0.042(2) 0.054(3) 0.008(2) 0.005(2) 0.006(2) C5 0.069(4) 0.065(3) 0.037(3) 0.002(2) 0.015(3) 0.008(3) C6 0.052(3) 0.042(3) 0.116(6) 0.025(3) 0.018(3) 0.015(2) C7 0.036(2) 0.044(2) 0.051(3) 0.013(2) 0.009(2) 0.0028(19) C8 0.041(2) 0.041(2) 0.041(2) 0.0147(19) 0.0099(19) 0.0104(18) S10 0.0537(7) 0.0567(7) 0.0432(6) 0.0144(6) 0.0033(6) 0.0137(6) O10 0.051(2) 0.118(4) 0.066(3) 0.015(3) 0.012(2) 0.027(3) O11 0.066(3) 0.089(3) 0.049(2) 0.026(2) 0.010(2) 0.038(2) O12 0.134(5) 0.056(3) 0.079(3) 0.011(3) -0.015(4) 0.002(3) C10 0.073(4) 0.089(5) 0.056(4) 0.034(4) -0.003(3) 0.011(4) F1 0.125(4) 0.108(4) 0.138(5) 0.078(4) -0.049(4) -0.043(3) F2 0.102(3) 0.105(3) 0.098(3) 0.053(3) -0.028(3) 0.024(3) F3 0.114(4) 0.243(8) 0.071(3) 0.082(4) 0.039(3) 0.067(5) S20 0.0370(6) 0.0393(6) 0.0568(7) 0.0162(5) 0.0053(5) 0.0120(5) O20 0.047(2) 0.048(2) 0.102(4) 0.013(2) 0.016(2) 0.0055(17) O21 0.049(2) 0.060(2) 0.068(2) 0.020(2) 0.0120(19) 0.0264(18) O22 0.072(3) 0.065(3) 0.076(3) 0.037(2) -0.001(2) 0.018(2) C20 0.062(4) 0.064(4) 0.070(4) 0.013(3) 0.023(3) 0.021(3) F4 0.186(6) 0.150(5) 0.081(3) 0.062(4) 0.062(4) 0.062(5) F5 0.084(3) 0.074(3) 0.085(3) -0.007(2) 0.019(2) 0.014(2) F6 0.068(3) 0.089(3) 0.157(5) -0.008(3) 0.035(3) 0.035(2) C30 0.071(6) 0.047(5) 0.070(6) 0.026(5) -0.006(5) 0.032(5) Cl2 0.190(6) 0.129(5) 0.186(6) 0.040(4) -0.036(5) 0.085(5) Cl3 0.268(8) 0.078(3) 0.172(6) 0.045(4) -0.023(6) 0.035(4) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ru N1 1.733(4) . ? Ru O2 2.025(3) . ? Ru O1 2.029(3) . ? Ru O4 2.050(3) . ? Ru O3 2.056(3) . ? Ru Cl1 2.3527(12) . ? N1 O5 1.149(5) . ? S1 O1 1.557(3) . ? S1 C2 1.774(6) . ? S1 C1 1.776(5) . ? S2 O2 1.557(3) . ? S2 C4 1.773(5) . ? S2 C3 1.787(5) . ? S3 O3 1.559(3) . ? S3 C6 1.767(6) . ? S3 C5 1.790(7) . ? S4 O4 1.557(3) . ? S4 C7 1.763(5) . ? S4 C8 1.775(5) . ? S10 O12 1.421(5) . ? S10 O11 1.438(4) . ? S10 O10 1.441(5) . ? S10 C10 1.816(7) . ? C10 F1 1.307(9) . ? C10 F3 1.318(9) . ? C10 F2 1.334(8) . ? S20 O21 1.412(4) . ? S20 O20 1.418(4) . ? S20 O22 1.419(4) . ? S20 C20 1.795(7) . ? C20 F4 1.303(9) . ? C20 F5 1.329(8) . ? C20 F6 1.341(8) . ? C30 Cl2 1.508(12) . ? C30 Cl3 1.694(12) . ? Cl2 Cl3 2.293(12) 2_765 ? Cl3 Cl2 2.293(12) 2_765 ? 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 N1 Ru O2 98.32(16) . . ? N1 Ru O1 177.31(14) . . ? O2 Ru O1 83.36(13) . . ? N1 Ru O4 97.95(15) . . ? O2 Ru O4 82.26(12) . . ? O1 Ru O4 84.34(13) . . ? N1 Ru O3 94.44(16) . . ? O2 Ru O3 164.73(12) . . ? O1 Ru O3 84.21(13) . . ? O4 Ru O3 87.72(12) . . ? N1 Ru Cl1 89.59(13) . . ? O2 Ru Cl1 95.04(10) . . ? O1 Ru Cl1 88.16(10) . . ? O4 Ru Cl1 172.27(9) . . ? O3 Ru Cl1 93.39(10) . . ? O5 N1 Ru 170.5(4) . . ? O1 S1 C2 104.1(2) . . ? O1 S1 C1 102.2(2) . . ? C2 S1 C1 100.0(3) . . ? O2 S2 C4 100.9(2) . . ? O2 S2 C3 103.9(2) . . ? C4 S2 C3 98.9(3) . . ? O3 S3 C6 101.5(3) . . ? O3 S3 C5 102.8(2) . . ? C6 S3 C5 99.5(3) . . ? O4 S4 C7 104.3(2) . . ? O4 S4 C8 101.5(2) . . ? C7 S4 C8 99.8(2) . . ? S1 O1 Ru 121.25(17) . . ? S2 O2 Ru 124.51(18) . . ? S3 O3 Ru 121.75(17) . . ? S4 O4 Ru 118.02(17) . . ? O12 S10 O11 116.3(3) . . ? O12 S10 O10 114.5(4) . . ? O11 S10 O10 114.1(3) . . ? O12 S10 C10 103.4(4) . . ? O11 S10 C10 103.0(3) . . ? O10 S10 C10 103.1(4) . . ? F1 C10 F3 107.4(7) . . ? F1 C10 F2 107.5(7) . . ? F3 C10 F2 107.6(6) . . ? F1 C10 S10 111.8(5) . . ? F3 C10 S10 111.0(6) . . ? F2 C10 S10 111.2(5) . . ? O21 S20 O20 114.3(3) . . ? O21 S20 O22 113.7(3) . . ? O20 S20 O22 115.8(3) . . ? O21 S20 C20 103.8(3) . . ? O20 S20 C20 103.6(3) . . ? O22 S20 C20 103.5(3) . . ? F4 C20 F5 110.1(7) . . ? F4 C20 F6 105.7(6) . . ? F5 C20 F6 106.2(6) . . ? F4 C20 S20 112.2(5) . . ? F5 C20 S20 111.3(4) . . ? F6 C20 S20 111.1(5) . . ? Cl2 C30 Cl3 134.5(9) . . ? C30 Cl2 Cl3 99.7(6) . 2_765 ? C30 Cl3 Cl2 89.1(6) . 2_765 ? 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 O2 Ru N1 O5 -142(2) . . . . ? O1 Ru N1 O5 -13(5) . . . . ? O4 Ru N1 O5 135(2) . . . . ? O3 Ru N1 O5 47(2) . . . . ? Cl1 Ru N1 O5 -47(2) . . . . ? C2 S1 O1 Ru -111.9(3) . . . . ? C1 S1 O1 Ru 144.4(3) . . . . ? N1 Ru O1 S1 10(3) . . . . ? O2 Ru O1 S1 139.2(2) . . . . ? O4 Ru O1 S1 -137.9(2) . . . . ? O3 Ru O1 S1 -49.6(2) . . . . ? Cl1 Ru O1 S1 43.9(2) . . . . ? C4 S2 O2 Ru -156.9(3) . . . . ? C3 S2 O2 Ru 101.0(3) . . . . ? N1 Ru O2 S2 60.1(3) . . . . ? O1 Ru O2 S2 -117.8(3) . . . . ? O4 Ru O2 S2 157.0(3) . . . . ? O3 Ru O2 S2 -153.5(4) . . . . ? Cl1 Ru O2 S2 -30.3(2) . . . . ? C6 S3 O3 Ru 137.7(3) . . . . ? C5 S3 O3 Ru -119.7(3) . . . . ? N1 Ru O3 S3 -48.9(3) . . . . ? O2 Ru O3 S3 164.5(4) . . . . ? O1 Ru O3 S3 128.8(2) . . . . ? O4 Ru O3 S3 -146.7(2) . . . . ? Cl1 Ru O3 S3 41.0(2) . . . . ? C7 S4 O4 Ru -106.3(2) . . . . ? C8 S4 O4 Ru 150.3(2) . . . . ? N1 Ru O4 S4 -53.2(2) . . . . ? O2 Ru O4 S4 -150.6(2) . . . . ? O1 Ru O4 S4 125.4(2) . . . . ? O3 Ru O4 S4 41.0(2) . . . . ? Cl1 Ru O4 S4 139.4(5) . . . . ? O12 S10 C10 F1 176.3(6) . . . . ? O11 S10 C10 F1 54.8(7) . . . . ? O10 S10 C10 F1 -64.2(7) . . . . ? O12 S10 C10 F3 56.3(6) . . . . ? O11 S10 C10 F3 -65.2(6) . . . . ? O10 S10 C10 F3 175.9(5) . . . . ? O12 S10 C10 F2 -63.5(6) . . . . ? O11 S10 C10 F2 175.0(5) . . . . ? O10 S10 C10 F2 56.1(6) . . . . ? O21 S20 C20 F4 -57.7(6) . . . . ? O20 S20 C20 F4 62.0(6) . . . . ? O22 S20 C20 F4 -176.8(6) . . . . ? O21 S20 C20 F5 66.1(6) . . . . ? O20 S20 C20 F5 -174.2(5) . . . . ? O22 S20 C20 F5 -53.0(6) . . . . ? O21 S20 C20 F6 -175.8(5) . . . . ? O20 S20 C20 F6 -56.1(6) . . . . ? O22 S20 C20 F6 65.1(6) . . . . ? Cl3 C30 Cl2 Cl3 -81.6(11) . . . 2_765 ? Cl2 C30 Cl3 Cl2 77.2(11) . . . 2_765 ? _diffrn_measured_fraction_theta_max 0.915 _diffrn_reflns_theta_full 27.10 _diffrn_measured_fraction_theta_full 0.915 _refine_diff_density_max 1.585 _refine_diff_density_min -0.810 _refine_diff_density_rms 0.119 #===END data_3 _database_code_CSD 215685 _audit_creation_method SHELXL-97 _chemical_name_systematic ; nitrosyl-pentadimethylsulfoxide,O-ruthenium(II) tristriflate ; _chemical_name_common 'nitrosyl-pentadimethylsulfoxide,O-ruthenium(ii) tristriflate' _chemical_melting_point ? _chemical_formula_moiety '[(C2 H6 S O)5 (N O 1+) Ru 3+] 3(C F3 S O3 1-)' _chemical_formula_sum 'C13 H30 F9 N O15 Ru S8' _chemical_formula_weight 968.93 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' 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 orthorhombic _symmetry_space_group_name_H-M 'P na21' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z+1/2' '-x+1/2, y+1/2, z+1/2' 'x+1/2, -y+1/2, z' _cell_length_a 14.206(4) _cell_length_b 22.620(5) _cell_length_c 11.196(4) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 3597.7(18) _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 prismatic _exptl_crystal_colour yellow _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.35 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.789 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1952 _exptl_absorpt_coefficient_mu 1.005 _exptl_absorpt_correction_type 'no applied' _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _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 'image plate dip1030' _diffrn_measurement_method 'laser scanner' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 8142 _diffrn_reflns_av_R_equivalents 0.0330 _diffrn_reflns_av_sigmaI/netI 0.0676 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min -28 _diffrn_reflns_limit_k_max 29 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_theta_min 2.49 _diffrn_reflns_theta_max 27.10 _reflns_number_total 7824 _reflns_number_gt 5602 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Nonius Xpress' _computing_cell_refinement 'Mosflm (Acta Cryst. D50, 760, 1994)' _computing_data_reduction 'Scala (Acta Cryst. D50, 760, 1994)' _computing_structure_solution 'SHELX97 (Sheldrick, 1998)' _computing_structure_refinement 'SHELX97 (Sheldrick, 1998)' _computing_molecular_graphics 'Ortep3/windows (Farrugia,1997)' _computing_publication_material 'Wingx 1.64.04 (Farrugia, 1999)' _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^)+(0.0851P)^2^+11.069P] 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 SHELXL _refine_ls_extinction_coef 0.0007(4) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.58(9) _refine_ls_number_reflns 7824 _refine_ls_number_parameters 458 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0904 _refine_ls_R_factor_gt 0.0665 _refine_ls_wR_factor_ref 0.1904 _refine_ls_wR_factor_gt 0.1709 _refine_ls_goodness_of_fit_ref 1.061 _refine_ls_restrained_S_all 1.204 _refine_ls_shift/su_max 0.006 _refine_ls_shift/su_mean 0.001 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 Ru Ru 0.81757(4) 0.58819(3) 0.27476(14) 0.0450(3) Uani 1 1 d . . . C1 C 0.5276(14) 0.6032(9) 0.1606(19) 0.087(5) Uani 1 1 d . I . H1A H 0.5536 0.5895 0.0843 0.130 Uiso 1 1 calc R . . H1B H 0.5253 0.6465 0.1610 0.130 Uiso 1 1 calc R . . H1C H 0.4639 0.5874 0.1708 0.130 Uiso 1 1 calc R . . C2 C 0.5349(11) 0.6084(8) 0.4006(16) 0.072(4) Uani 1 1 d . I . H2A H 0.5680 0.5991 0.4751 0.107 Uiso 1 1 calc R . . H2B H 0.4718 0.5909 0.4026 0.107 Uiso 1 1 calc R . . H2C H 0.5298 0.6513 0.3917 0.107 Uiso 1 1 calc R . . C3 C 0.7686(10) 0.6849(7) 0.5852(14) 0.073(4) Uani 1 1 d . . . H3A H 0.7239 0.6519 0.5882 0.110 Uiso 1 1 calc R A 1 H3B H 0.7394 0.7185 0.5446 0.110 Uiso 1 1 calc R A 1 H3C H 0.7860 0.6963 0.6667 0.110 Uiso 1 1 calc R A 1 C4 C 0.9332(9) 0.7295(5) 0.5125(14) 0.064(4) Uani 1 1 d . . . H4A H 0.9943 0.7268 0.4723 0.095 Uiso 1 1 calc R B 1 H4B H 0.9427 0.7396 0.5967 0.095 Uiso 1 1 calc R B 1 H4C H 0.8949 0.7601 0.4740 0.095 Uiso 1 1 calc R B 1 C5 C 0.6831(9) 0.4539(6) 0.4842(15) 0.059(4) Uani 1 1 d . . . H5A H 0.6503 0.4507 0.4075 0.088 Uiso 1 1 calc R C 1 H5B H 0.6465 0.4791 0.5382 0.088 Uiso 1 1 calc R C 1 H5C H 0.6900 0.4145 0.5196 0.088 Uiso 1 1 calc R C 1 C6 C 0.8419(12) 0.4916(8) 0.5923(16) 0.085(5) Uani 1 1 d . . . H6A H 0.9051 0.5086 0.5849 0.127 Uiso 1 1 calc R D 1 H6B H 0.8463 0.4525 0.6295 0.127 Uiso 1 1 calc R D 1 H6C H 0.8028 0.5175 0.6419 0.127 Uiso 1 1 calc R D 1 C7 C 0.8400(12) 0.5006(9) -0.0359(18) 0.088(5) Uani 1 1 d . . . H7A H 0.8826 0.5347 -0.0377 0.132 Uiso 1 1 calc R E 1 H7B H 0.8180 0.4921 -0.1170 0.132 Uiso 1 1 calc R E 1 H7C H 0.8736 0.4661 -0.0043 0.132 Uiso 1 1 calc R E 1 C8 C 0.6800(8) 0.4512(6) 0.0483(13) 0.051(3) Uani 1 1 d . . . H8A H 0.6207 0.4534 0.0928 0.076 Uiso 1 1 calc R F 1 H8B H 0.7190 0.4194 0.0814 0.076 Uiso 1 1 calc R F 1 H8C H 0.6666 0.4429 -0.0359 0.076 Uiso 1 1 calc R F 1 C9 C 0.7760(11) 0.6965(8) -0.0373(13) 0.073(4) Uani 1 1 d . . . H9A H 0.7120 0.6802 -0.0376 0.110 Uiso 1 1 calc R G 1 H9B H 0.8161 0.6729 -0.0902 0.110 Uiso 1 1 calc R G 1 H9C H 0.7744 0.7375 -0.0655 0.110 Uiso 1 1 calc R G 1 C10 C 0.9354(10) 0.7265(7) 0.0819(17) 0.081(4) Uani 1 1 d . . . H10A H 0.9707 0.7278 0.1570 0.121 Uiso 1 1 calc R H 1 H10B H 0.9278 0.7667 0.0508 0.121 Uiso 1 1 calc R H 1 H10C H 0.9699 0.7025 0.0236 0.121 Uiso 1 1 calc R H 1 N1 N 0.9328(5) 0.5636(3) 0.2841(14) 0.053(2) Uani 1 1 d . I . O6 O 1.0090(5) 0.5459(3) 0.2933(12) 0.071(3) Uani 1 1 d . . . O1 O 0.6856(4) 0.6202(2) 0.2663(10) 0.0421(14) Uani 1 1 d . I . S1 S 0.59903(13) 0.57871(8) 0.2774(5) 0.0552(6) Uani 1 1 d . . . S10 S 0.98190(14) 0.38202(9) 0.2760(5) 0.0616(7) Uani 1 1 d . . . S20 S 0.42041(15) 0.43925(10) 0.2755(5) 0.0579(6) Uani 1 1 d . . . S30 S 0.28218(19) 0.65809(11) 0.2571(5) 0.0717(12) Uani 1 1 d . . . O10 O 0.9700(8) 0.4246(5) 0.1952(12) 0.086(3) Uani 1 1 d . . . O11 O 0.9764(7) 0.4044(5) 0.4074(10) 0.079(3) Uani 1 1 d . . . O12 O 1.0554(4) 0.3398(3) 0.2650(11) 0.0604(18) Uani 1 1 d . . . O20 O 0.3217(5) 0.4266(4) 0.2903(16) 0.084(3) Uani 1 1 d . . . O21 O 0.4515(9) 0.4634(5) 0.1666(12) 0.083(4) Uani 1 1 d . . . O22 O 0.4584(7) 0.4689(5) 0.3783(11) 0.071(3) Uani 1 1 d . . . O30 O 0.3532(6) 0.6917(4) 0.3071(10) 0.086(3) Uani 1 1 d . . . O31 O 0.2834(5) 0.5956(3) 0.2705(12) 0.0626(17) Uani 1 1 d . . . O32 O 0.2696(8) 0.6744(4) 0.1252(9) 0.083(3) Uani 1 1 d . . . C100 C 0.8753(6) 0.3374(4) 0.2782(17) 0.054(2) Uani 1 1 d . . . C200 C 0.4774(7) 0.3666(4) 0.276(2) 0.063(3) Uani 1 1 d . . . C300 C 0.1741(10) 0.6828(5) 0.3109(12) 0.080(4) Uani 1 1 d . . . F1 F 0.7971(4) 0.3672(3) 0.2943(11) 0.083(3) Uani 1 1 d . . . F2 F 0.8706(6) 0.3083(5) 0.1710(10) 0.098(3) Uani 1 1 d . . . F3 F 0.8744(8) 0.2949(5) 0.3539(13) 0.111(4) Uani 1 1 d . . . F4 F 0.4455(7) 0.3308(4) 0.2007(12) 0.100(3) Uani 1 1 d . . . F5 F 0.4606(8) 0.3396(4) 0.3856(11) 0.100(3) Uani 1 1 d . . . F6 F 0.5686(4) 0.3704(3) 0.2747(12) 0.0749(17) Uani 1 1 d . . . F7 F 0.1594(5) 0.7408(3) 0.2997(10) 0.085(3) Uani 1 1 d . . . F8 F 0.0996(5) 0.6563(3) 0.2648(14) 0.117(3) Uani 1 1 d . . . F9 F 0.1715(10) 0.6714(6) 0.4286(12) 0.153(5) Uani 1 1 d . . . S4 S 0.7389(2) 0.51735(17) 0.0601(4) 0.0436(12) Uani 0.735(7) 1 d P I 1 S2 S 0.8756(3) 0.66183(17) 0.5023(4) 0.0507(13) Uani 0.735(7) 1 d P I 1 S5 S 0.8212(3) 0.69433(19) 0.1080(5) 0.0477(13) Uani 0.735(7) 1 d P I 1 S3 S 0.7954(3) 0.48543(18) 0.4615(5) 0.0505(13) Uani 0.735(7) 1 d P I 1 O5 O 0.8437(8) 0.6268(4) 0.1185(9) 0.046(3) Uani 0.735(7) 1 d P I 1 O2 O 0.8445(9) 0.6658(4) 0.3665(9) 0.055(3) Uani 0.735(7) 1 d P I 1 O4 O 0.7723(8) 0.5134(4) 0.1935(9) 0.044(3) Uani 0.735(7) 1 d P I 1 O3 O 0.7731(7) 0.5530(3) 0.4361(9) 0.042(3) Uani 0.735(7) 1 d P I 1 O2B O 0.836(3) 0.6286(9) 0.432(2) 0.068(11) Uiso 0.265(7) 1 d P I 2 O3B O 0.768(2) 0.5134(9) 0.3430(16) 0.044(8) Uiso 0.265(7) 1 d P I 2 O4B O 0.770(3) 0.5530(10) 0.117(2) 0.075(12) Uiso 0.265(7) 1 d P I 2 O5B O 0.846(2) 0.6628(9) 0.1746(16) 0.034(6) Uiso 0.265(7) 1 d P I 2 S2B S 0.8212(7) 0.6966(5) 0.4367(10) 0.040(3) Uiso 0.265(7) 1 d P I 2 S3B S 0.7491(8) 0.5179(5) 0.4834(10) 0.047(3) Uiso 0.265(7) 1 d P I 2 S4B S 0.7862(9) 0.4853(6) 0.0891(12) 0.058(4) Uiso 0.265(7) 1 d P I 2 S5B S 0.8753(8) 0.6650(5) 0.0374(9) 0.042(3) Uiso 0.265(7) 1 d P I 2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ru 0.0274(3) 0.0277(3) 0.0800(5) -0.0002(6) 0.0004(7) -0.0002(2) C1 0.069(8) 0.090(9) 0.102(10) -0.015(8) -0.019(7) 0.028(7) C2 0.051(7) 0.074(7) 0.090(9) 0.020(7) 0.026(6) 0.012(6) C3 0.067(7) 0.071(7) 0.082(9) -0.017(7) 0.001(6) 0.003(6) C4 0.060(6) 0.043(5) 0.088(8) 0.019(6) -0.010(6) -0.010(5) C5 0.060(7) 0.043(6) 0.073(8) -0.004(6) -0.009(6) 0.007(5) C6 0.057(7) 0.076(8) 0.122(10) -0.017(8) -0.023(7) -0.007(6) C7 0.057(7) 0.091(9) 0.116(10) 0.006(8) 0.021(7) 0.016(7) C8 0.034(5) 0.046(6) 0.072(7) 0.002(5) -0.008(5) -0.014(4) C9 0.060(7) 0.090(8) 0.070(8) 0.012(7) -0.005(6) 0.004(6) C10 0.066(7) 0.069(7) 0.107(9) -0.003(7) -0.018(7) -0.015(6) N1 0.032(3) 0.030(3) 0.097(6) 0.005(6) 0.005(6) 0.002(2) O6 0.039(3) 0.051(3) 0.122(8) 0.004(5) -0.004(5) 0.001(3) O1 0.033(2) 0.031(2) 0.063(4) -0.005(5) -0.001(4) 0.0004(19) S1 0.0300(9) 0.0319(9) 0.104(2) -0.003(2) -0.004(2) 0.0007(7) S10 0.0331(10) 0.0403(11) 0.111(2) -0.008(3) -0.001(2) 0.0004(8) S20 0.0369(10) 0.0452(11) 0.0915(19) 0.005(2) 0.000(2) -0.0002(8) S30 0.0451(12) 0.0336(10) 0.136(4) -0.004(2) -0.008(2) 0.0047(9) O10 0.065(6) 0.075(6) 0.118(7) 0.027(6) -0.009(5) -0.008(5) O11 0.056(5) 0.091(6) 0.089(7) -0.039(5) 0.004(5) -0.009(4) O12 0.043(3) 0.057(3) 0.082(5) 0.010(5) 0.000(5) 0.010(3) O20 0.049(4) 0.076(5) 0.128(8) -0.006(7) -0.006(6) -0.003(3) O21 0.094(7) 0.057(5) 0.097(7) 0.000(5) 0.002(6) 0.025(5) O22 0.057(5) 0.075(6) 0.081(6) -0.006(5) -0.004(5) 0.003(5) O30 0.070(5) 0.065(5) 0.125(9) -0.022(5) -0.034(5) 0.010(4) O31 0.075(4) 0.040(3) 0.072(4) -0.002(5) -0.006(7) 0.011(3) O32 0.118(7) 0.046(4) 0.086(6) 0.008(4) 0.013(5) -0.001(4) C100 0.043(4) 0.041(4) 0.079(6) 0.012(8) -0.006(7) -0.002(3) C200 0.053(5) 0.045(4) 0.092(7) -0.009(8) 0.005(8) -0.004(4) C300 0.087(8) 0.058(6) 0.094(10) -0.001(6) 0.018(7) -0.001(6) F1 0.043(3) 0.069(4) 0.138(8) -0.016(5) 0.000(5) -0.003(3) F2 0.061(5) 0.120(7) 0.111(7) -0.048(6) -0.010(5) -0.022(5) F3 0.097(6) 0.097(6) 0.139(8) 0.021(6) 0.010(6) -0.023(5) F4 0.079(5) 0.066(5) 0.156(8) -0.029(5) -0.024(5) 0.011(4) F5 0.102(6) 0.059(4) 0.139(7) 0.031(5) 0.008(6) 0.001(4) F6 0.046(3) 0.064(3) 0.115(5) -0.002(6) -0.004(5) 0.010(2) F7 0.066(4) 0.048(3) 0.141(8) 0.005(4) 0.023(5) 0.010(3) F8 0.061(4) 0.067(4) 0.222(9) 0.004(7) 0.009(7) -0.013(3) F9 0.178(9) 0.133(8) 0.149(8) 0.015(7) 0.067(7) 0.058(7) S4 0.0261(15) 0.0325(16) 0.072(3) 0.0019(16) -0.0034(15) 0.0049(12) S2 0.0379(18) 0.0328(17) 0.081(3) -0.0067(18) -0.0072(17) -0.0030(13) S5 0.0359(18) 0.0333(17) 0.074(3) 0.0005(17) 0.0056(16) -0.0009(13) S3 0.0362(18) 0.0380(19) 0.077(3) 0.0162(18) 0.0070(17) 0.0113(14) O5 0.042(5) 0.030(4) 0.065(6) 0.001(4) 0.005(4) 0.005(4) O2 0.053(6) 0.034(5) 0.076(7) -0.004(5) -0.002(5) -0.005(4) O4 0.040(5) 0.035(5) 0.059(6) 0.008(4) -0.011(4) -0.002(4) O3 0.036(4) 0.025(4) 0.064(6) 0.000(4) 0.009(4) -0.008(3) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ru N1 1.733(7) . ? Ru O3B 1.986(16) . ? Ru O5 1.990(9) . ? Ru O2B 2.002(16) . ? Ru O1 2.012(5) . ? Ru O4 2.026(8) . ? Ru O4B 2.048(17) . ? Ru O5B 2.067(15) . ? Ru O2 2.070(9) . ? Ru O3 2.072(9) . ? C1 S1 1.746(19) . ? C2 S1 1.783(16) . ? C3 S2B 1.843(16) . ? C3 S2 1.856(14) . ? C4 S2 1.738(12) . ? C4 S2B 1.949(15) . ? C5 S3B 1.724(16) . ? C5 S3 1.766(13) . ? C6 S3 1.612(15) . ? C6 S3B 1.892(17) . ? C7 S4B 1.632(17) . ? C7 S4 1.834(14) . ? C8 S4 1.721(11) . ? C8 S4B 1.755(15) . ? C9 S5 1.750(15) . ? C9 S5B 1.789(16) . ? C10 S5B 1.706(16) . ? C10 S5 1.802(14) . ? N1 O6 1.158(9) . ? O1 S1 1.553(5) . ? S10 O10 1.332(12) . ? S10 O12 1.420(7) . ? S10 O11 1.558(11) . ? S10 C100 1.820(9) . ? S20 O21 1.408(14) . ? S20 O22 1.437(12) . ? S20 O20 1.441(8) . ? S20 C200 1.831(10) . ? S30 O30 1.382(9) . ? S30 O31 1.422(6) . ? S30 O32 1.533(10) . ? S30 C300 1.741(15) . ? C100 F3 1.281(17) . ? C100 F1 1.312(11) . ? C100 F2 1.37(2) . ? C200 F4 1.257(19) . ? C200 F6 1.298(11) . ? C200 F5 1.39(2) . ? C300 F8 1.322(13) . ? C300 F7 1.334(12) . ? C300 F9 1.343(14) . ? S4 O4 1.570(9) . ? S2 O2 1.586(10) . ? S5 O5 1.565(8) . ? S3 O3 1.586(8) . ? O2B S2B 1.554(16) . ? O3B S3B 1.597(16) . ? O4B S4B 1.581(17) . ? O5B S5B 1.592(15) . ? 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 N1 Ru O3B 92.3(10) . . ? N1 Ru O5 91.0(6) . . ? O3B Ru O5 141.1(7) . . ? N1 Ru O2B 88.4(13) . . ? O3B Ru O2B 95.5(11) . . ? O5 Ru O2B 123.4(8) . . ? N1 Ru O1 177.5(3) . . ? O3B Ru O1 89.6(10) . . ? O5 Ru O1 88.5(4) . . ? O2B Ru O1 89.8(12) . . ? N1 Ru O4 93.4(4) . . ? O3B Ru O4 49.3(6) . . ? O5 Ru O4 91.8(4) . . ? O2B Ru O4 144.8(10) . . ? O1 Ru O4 89.1(4) . . ? N1 Ru O4B 103.7(12) . . ? O3B Ru O4B 83.3(12) . . ? O5 Ru O4B 58.3(12) . . ? O2B Ru O4B 167.8(18) . . ? O1 Ru O4B 78.1(11) . . ? O4 Ru O4B 35.4(9) . . ? N1 Ru O5B 96.4(9) . . ? O3B Ru O5B 166.9(11) . . ? O5 Ru O5B 29.3(6) . . ? O2B Ru O5B 94.6(10) . . ? O1 Ru O5B 82.1(8) . . ? O4 Ru O5B 120.0(7) . . ? O4B Ru O5B 85.1(12) . . ? N1 Ru O2 93.9(5) . . ? O3B Ru O2 126.7(7) . . ? O5 Ru O2 91.7(4) . . ? O2B Ru O2 32.0(8) . . ? O1 Ru O2 83.7(4) . . ? O4 Ru O2 171.9(5) . . ? O4B Ru O2 144.8(8) . . ? O5B Ru O2 62.6(6) . . ? N1 Ru O3 96.4(5) . . ? O3B Ru O3 39.6(6) . . ? O5 Ru O3 172.5(5) . . ? O2B Ru O3 56.4(11) . . ? O1 Ru O3 84.0(4) . . ? O4 Ru O3 88.5(4) . . ? O4B Ru O3 120.1(11) . . ? O5B Ru O3 147.8(6) . . ? O2 Ru O3 87.1(4) . . ? S2B C3 S2 42.0(5) . . ? S2 C4 S2B 41.6(4) . . ? S3B C5 S3 33.8(5) . . ? S3 C6 S3B 32.4(5) . . ? S4B C7 S4 34.3(6) . . ? S4 C8 S4B 34.8(5) . . ? S5 C9 S5B 42.6(5) . . ? S5B C10 S5 42.9(5) . . ? O6 N1 Ru 177.8(12) . . ? S1 O1 Ru 121.1(3) . . ? O1 S1 C1 102.0(9) . . ? O1 S1 C2 103.8(7) . . ? C1 S1 C2 99.4(6) . . ? O10 S10 O12 121.3(8) . . ? O10 S10 O11 113.6(8) . . ? O12 S10 O11 109.7(8) . . ? O10 S10 C100 107.7(7) . . ? O12 S10 C100 103.9(4) . . ? O11 S10 C100 97.2(7) . . ? O21 S20 O22 113.2(5) . . ? O21 S20 O20 118.9(9) . . ? O22 S20 O20 111.5(8) . . ? O21 S20 C200 102.4(8) . . ? O22 S20 C200 104.4(8) . . ? O20 S20 C200 104.5(5) . . ? O30 S30 O31 119.7(6) . . ? O30 S30 O32 110.1(6) . . ? O31 S30 O32 110.0(7) . . ? O30 S30 C300 109.1(6) . . ? O31 S30 C300 107.1(6) . . ? O32 S30 C300 98.8(6) . . ? F3 C100 F1 106.6(13) . . ? F3 C100 F2 102.7(10) . . ? F1 C100 F2 109.0(12) . . ? F3 C100 S10 115.6(10) . . ? F1 C100 S10 114.9(7) . . ? F2 C100 S10 107.1(10) . . ? F4 C200 F6 113.1(14) . . ? F4 C200 F5 104.3(10) . . ? F6 C200 F5 102.3(14) . . ? F4 C200 S20 114.6(12) . . ? F6 C200 S20 112.5(6) . . ? F5 C200 S20 108.9(11) . . ? F8 C300 F7 106.5(10) . . ? F8 C300 F9 105.8(12) . . ? F7 C300 F9 106.1(11) . . ? F8 C300 S30 115.2(10) . . ? F7 C300 S30 114.9(9) . . ? F9 C300 S30 107.6(10) . . ? O4 S4 C8 99.8(6) . . ? O4 S4 C7 108.0(8) . . ? C8 S4 C7 99.0(8) . . ? O2 S2 C4 98.3(6) . . ? O2 S2 C3 103.6(7) . . ? C4 S2 C3 96.1(8) . . ? O5 S5 C9 99.9(7) . . ? O5 S5 C10 102.9(7) . . ? C9 S5 C10 99.7(9) . . ? O3 S3 C6 99.3(8) . . ? O3 S3 C5 103.5(6) . . ? C6 S3 C5 106.0(9) . . ? S5 O5 Ru 117.2(6) . . ? S2 O2 Ru 118.6(6) . . ? S4 O4 Ru 118.4(5) . . ? S3 O3 Ru 117.8(5) . . ? S2B O2B Ru 117.6(14) . . ? S3B O3B Ru 112.6(12) . . ? S4B O4B Ru 120.1(14) . . ? S5B O5B Ru 126.8(13) . . ? O2B S2B C3 86.5(13) . . ? O2B S2B C4 106.5(15) . . ? C3 S2B C4 89.6(8) . . ? O3B S3B C5 92.5(10) . . ? O3B S3B C6 119.9(15) . . ? C5 S3B C6 96.5(9) . . ? O4B S4B C7 91.8(17) . . ? O4B S4B C8 110.8(17) . . ? C7 S4B C8 105.9(12) . . ? O5B S5B C10 82.8(11) . . ? O5B S5B C9 104.9(12) . . ? C10 S5B C9 101.9(10) . . ? 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 O3B Ru N1 O6 -25(31) . . . . ? O5 Ru N1 O6 -166(31) . . . . ? O2B Ru N1 O6 71(31) . . . . ? O1 Ru N1 O6 114(25) . . . . ? O4 Ru N1 O6 -74(31) . . . . ? O4B Ru N1 O6 -109(31) . . . . ? O5B Ru N1 O6 165(31) . . . . ? O2 Ru N1 O6 102(31) . . . . ? O3 Ru N1 O6 15(31) . . . . ? N1 Ru O1 S1 -155(14) . . . . ? O3B Ru O1 S1 -15.6(9) . . . . ? O5 Ru O1 S1 125.5(8) . . . . ? O2B Ru O1 S1 -111.1(12) . . . . ? O4 Ru O1 S1 33.7(8) . . . . ? O4B Ru O1 S1 67.6(13) . . . . ? O5B Ru O1 S1 154.2(10) . . . . ? O2 Ru O1 S1 -142.6(8) . . . . ? O3 Ru O1 S1 -54.9(8) . . . . ? Ru O1 S1 C1 -134.2(9) . . . . ? Ru O1 S1 C2 122.9(8) . . . . ? O10 S10 C100 F3 -178.4(13) . . . . ? O12 S10 C100 F3 51.6(15) . . . . ? O11 S10 C100 F3 -60.8(13) . . . . ? O10 S10 C100 F1 -53.5(16) . . . . ? O12 S10 C100 F1 176.5(13) . . . . ? O11 S10 C100 F1 64.1(14) . . . . ? O10 S10 C100 F2 67.7(10) . . . . ? O12 S10 C100 F2 -62.2(11) . . . . ? O11 S10 C100 F2 -174.6(9) . . . . ? O21 S20 C200 F4 -69.7(14) . . . . ? O22 S20 C200 F4 172.1(13) . . . . ? O20 S20 C200 F4 54.9(16) . . . . ? O21 S20 C200 F6 61.3(18) . . . . ? O22 S20 C200 F6 -56.9(18) . . . . ? O20 S20 C200 F6 -174.1(16) . . . . ? O21 S20 C200 F5 174.0(10) . . . . ? O22 S20 C200 F5 55.8(10) . . . . ? O20 S20 C200 F5 -61.5(12) . . . . ? O30 S30 C300 F8 176.5(9) . . . . ? O31 S30 C300 F8 -52.6(12) . . . . ? O32 S30 C300 F8 61.6(10) . . . . ? O30 S30 C300 F7 52.1(11) . . . . ? O31 S30 C300 F7 -177.0(10) . . . . ? O32 S30 C300 F7 -62.8(10) . . . . ? O30 S30 C300 F9 -65.8(10) . . . . ? O31 S30 C300 F9 65.2(11) . . . . ? O32 S30 C300 F9 179.3(9) . . . . ? S4B C8 S4 O4 -52.6(9) . . . . ? S4B C8 S4 C7 57.7(9) . . . . ? S4B C7 S4 O4 36.5(10) . . . . ? S4B C7 S4 C8 -67.0(10) . . . . ? S2B C4 S2 O2 38.4(7) . . . . ? S2B C4 S2 C3 -66.4(7) . . . . ? S2B C3 S2 O2 -25.8(7) . . . . ? S2B C3 S2 C4 74.2(7) . . . . ? S5B C9 S5 O5 -46.6(7) . . . . ? S5B C9 S5 C10 58.4(7) . . . . ? S5B C10 S5 O5 40.0(8) . . . . ? S5B C10 S5 C9 -62.6(8) . . . . ? S3B C6 S3 O3 37.3(7) . . . . ? S3B C6 S3 C5 -69.8(8) . . . . ? S3B C5 S3 O3 -20.7(9) . . . . ? S3B C5 S3 C6 83.3(9) . . . . ? C9 S5 O5 Ru -141.1(8) . . . . ? C10 S5 O5 Ru 116.4(9) . . . . ? N1 Ru O5 S5 -124.4(8) . . . . ? O3B Ru O5 S5 140.7(16) . . . . ? O2B Ru O5 S5 -35.7(12) . . . . ? O1 Ru O5 S5 53.1(7) . . . . ? O4 Ru O5 S5 142.2(8) . . . . ? O4B Ru O5 S5 130.0(16) . . . . ? O5B Ru O5 S5 -23.2(16) . . . . ? O2 Ru O5 S5 -30.5(8) . . . . ? O3 Ru O5 S5 50(4) . . . . ? C4 S2 O2 Ru 156.6(8) . . . . ? C3 S2 O2 Ru -105.1(9) . . . . ? N1 Ru O2 S2 -64.9(9) . . . . ? O3B Ru O2 S2 30.8(15) . . . . ? O5 Ru O2 S2 -156.0(8) . . . . ? O2B Ru O2 S2 16(2) . . . . ? O1 Ru O2 S2 115.6(8) . . . . ? O4 Ru O2 S2 89(3) . . . . ? O4B Ru O2 S2 175(2) . . . . ? O5B Ru O2 S2 -160.1(16) . . . . ? O3 Ru O2 S2 31.4(8) . . . . ? C8 S4 O4 Ru -164.4(7) . . . . ? C7 S4 O4 Ru 92.7(9) . . . . ? N1 Ru O4 S4 -112.3(8) . . . . ? O3B Ru O4 S4 157.6(19) . . . . ? O5 Ru O4 S4 -21.2(8) . . . . ? O2B Ru O4 S4 156(2) . . . . ? O1 Ru O4 S4 67.3(7) . . . . ? O4B Ru O4 S4 -3(2) . . . . ? O5B Ru O4 S4 -12.9(12) . . . . ? O2 Ru O4 S4 94(3) . . . . ? O3 Ru O4 S4 151.4(7) . . . . ? C6 S3 O3 Ru 129.6(9) . . . . ? C5 S3 O3 Ru -121.3(8) . . . . ? N1 Ru O3 S3 -50.3(7) . . . . ? O3B Ru O3 S3 35.4(15) . . . . ? O5 Ru O3 S3 135(3) . . . . ? O2B Ru O3 S3 -134.1(17) . . . . ? O1 Ru O3 S3 132.1(7) . . . . ? O4 Ru O3 S3 42.9(7) . . . . ? O4B Ru O3 S3 59.6(10) . . . . ? O5B Ru O3 S3 -163.2(15) . . . . ? O2 Ru O3 S3 -143.9(7) . . . . ? N1 Ru O2B S2B 121(3) . . . . ? O3B Ru O2B S2B -147(3) . . . . ? O5 Ru O2B S2B 31(3) . . . . ? O1 Ru O2B S2B -57(3) . . . . ? O4 Ru O2B S2B -145.6(14) . . . . ? O4B Ru O2B S2B -63(8) . . . . ? O5B Ru O2B S2B 25(3) . . . . ? O2 Ru O2B S2B 20.9(11) . . . . ? O3 Ru O2B S2B -140(3) . . . . ? N1 Ru O3B S3B 96.4(18) . . . . ? O5 Ru O3B S3B -169.2(9) . . . . ? O2B Ru O3B S3B 8(2) . . . . ? O1 Ru O3B S3B -82.0(18) . . . . ? O4 Ru O3B S3B -171(3) . . . . ? O4B Ru O3B S3B -160(2) . . . . ? O5B Ru O3B S3B -132(4) . . . . ? O2 Ru O3B S3B 0(2) . . . . ? O3 Ru O3B S3B -1.0(8) . . . . ? N1 Ru O4B S4B 49(3) . . . . ? O3B Ru O4B S4B -42(3) . . . . ? O5 Ru O4B S4B 131(3) . . . . ? O2B Ru O4B S4B -127(5) . . . . ? O1 Ru O4B S4B -133(3) . . . . ? O4 Ru O4B S4B -27.4(14) . . . . ? O5B Ru O4B S4B 144(3) . . . . ? O2 Ru O4B S4B 166.7(13) . . . . ? O3 Ru O4B S4B -57(3) . . . . ? N1 Ru O5B S5B 72(2) . . . . ? O3B Ru O5B S5B -59(6) . . . . ? O5 Ru O5B S5B -8.7(10) . . . . ? O2B Ru O5B S5B 161(2) . . . . ? O1 Ru O5B S5B -110(2) . . . . ? O4 Ru O5B S5B -26(2) . . . . ? O4B Ru O5B S5B -31(2) . . . . ? O2 Ru O5B S5B 163(3) . . . . ? O3 Ru O5B S5B -175.1(10) . . . . ? Ru O2B S2B C3 143(3) . . . . ? Ru O2B S2B C4 -129(2) . . . . ? S2 C3 S2B O2B 48.0(15) . . . . ? S2 C3 S2B C4 -58.6(5) . . . . ? S2 C4 S2B O2B -19.7(14) . . . . ? S2 C4 S2B C3 66.6(7) . . . . ? Ru O3B S3B C5 165.7(16) . . . . ? Ru O3B S3B C6 -95.4(18) . . . . ? S3 C5 S3B O3B 65.5(13) . . . . ? S3 C5 S3B C6 -55.0(8) . . . . ? S3 C6 S3B O3B -28.2(11) . . . . ? S3 C6 S3B C5 68.4(9) . . . . ? Ru O4B S4B C7 -124(3) . . . . ? Ru O4B S4B C8 128(2) . . . . ? S4 C7 S4B O4B -44.4(12) . . . . ? S4 C7 S4B C8 67.9(9) . . . . ? S4 C8 S4B O4B 21.2(14) . . . . ? S4 C8 S4B C7 -77.1(10) . . . . ? Ru O5B S5B C10 -149(2) . . . . ? Ru O5B S5B C9 110.5(19) . . . . ? S5 C10 S5B O5B -42.7(10) . . . . ? S5 C10 S5B C9 61.0(7) . . . . ? S5 C9 S5B O5B 20.6(9) . . . . ? S5 C9 S5B C10 -65.0(8) . . . . ? S2B O2B Ru O3 -140(3) . . . . ? S3B O3B Ru O4 -171(3) . . . . ? S4B O4B Ru O5 131(3) . . . . ? S5B O5B Ru O2 163(3) . . . . ? _diffrn_measured_fraction_theta_max 0.995 _diffrn_reflns_theta_full 27.10 _diffrn_measured_fraction_theta_full 0.995 _refine_diff_density_max 0.737 _refine_diff_density_min -1.158 _refine_diff_density_rms 0.115