Supplementary Material (ESI) for Dalton Transactions This journal is © The Royal Society of Chemistry 2005 data_global _journal_coden_Cambridge 222 loop_ _publ_author_name 'Mallayan, Andavar' 'Mariappan, Murali' _publ_contact_author_name 'Mallayan Palaniandavar' _publ_contact_author_address ; Palaniandavar, Mallayan Department of Chemistry Bharathidasan University Tiruchirappalli 620024 Tamil Nadu India ; _publ_contact_author_email PALANI51@SIFY.COM _publ_requested_journal 'Dalton Transactions' _publ_section_title ; Synthesis, Structure and Spectral and Redox Properties of New Mixed Ligand Monomeric and Dimeric Ru(II) Complexes of Bis(pyrid-2-yl)- and Bis(benzimidazol-2-yl)-dithioether Ligands : Predominant Formation of cis-a Diastereoisomer and Unusual 3MC Emission by Dimeric Complexes ; data_2 _database_code_depnum_ccdc_archive 'CCDC 163223' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C30 H30 Cl2 N6 O8 Ru S2' _chemical_formula_weight 838.69 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' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M P21/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 12.123(5) _cell_length_b 22.873(7) _cell_length_c 12.630(12) _cell_angle_alpha 90.00 _cell_angle_beta 104.96(5) _cell_angle_gamma 90.00 _cell_volume 3383(4) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 25 _cell_measurement_theta_min 10 _cell_measurement_theta_max 15 _exptl_crystal_description prismatic _exptl_crystal_colour 'orange red' _exptl_crystal_size_max 0.3 _exptl_crystal_size_mid 0.3 _exptl_crystal_size_min 0.2 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.646 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1704 _exptl_absorpt_coefficient_mu 0.804 _exptl_absorpt_correction_type psi-scan _exptl_absorpt_correction_T_min 0.75 _exptl_absorpt_correction_T_max 0.94 _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 'cad4 diffractometer' _diffrn_measurement_method 'omega twotheta' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 2 _diffrn_standards_interval_count ? _diffrn_standards_interval_time '1 hour' _diffrn_standards_decay_% 0 _diffrn_reflns_number 6237 _diffrn_reflns_av_R_equivalents 0.0960 _diffrn_reflns_av_sigmaI/netI 0.0483 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 27 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_theta_min 2.26 _diffrn_reflns_theta_max 24.98 _reflns_number_total 5941 _reflns_number_gt 4246 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'cad4 system programs' _computing_cell_refinement 'cad4 system programs' _computing_data_reduction molen _computing_structure_solution 'SHELXS-97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ORTEP _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1248P)^2^+13.2302P] 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 0.0012(5) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_number_reflns 5941 _refine_ls_number_parameters 451 _refine_ls_number_restraints 2 _refine_ls_R_factor_all 0.1035 _refine_ls_R_factor_gt 0.0585 _refine_ls_wR_factor_ref 0.2156 _refine_ls_wR_factor_gt 0.1551 _refine_ls_goodness_of_fit_ref 1.074 _refine_ls_restrained_S_all 1.074 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group C1 C 0.5516(6) 0.1269(4) 0.2728(6) 0.0404(18) Uani 1 1 d . . . C2 C 0.4502(7) 0.1516(4) 0.2097(7) 0.048(2) Uani 1 1 d . . . C3 C 0.3981(9) 0.1332(5) 0.1043(8) 0.073(3) Uani 1 1 d . . . H3 H 0.3308 0.1502 0.0637 0.088 Uiso 1 1 calc R . . C4 C 0.4485(12) 0.0900(6) 0.0633(8) 0.086(4) Uani 1 1 d . . . H4 H 0.4166 0.0774 -0.0080 0.103 Uiso 1 1 calc R . . C5 C 0.5480(10) 0.0632(5) 0.1252(7) 0.071(3) Uani 1 1 d . . . H5 H 0.5794 0.0322 0.0954 0.086 Uiso 1 1 calc R . . C6 C 0.6002(8) 0.0822(4) 0.2298(7) 0.053(2) Uani 1 1 d . . . H6 H 0.6672 0.0648 0.2702 0.064 Uiso 1 1 calc R . . C7 C 0.4991(6) 0.1964(4) 0.3704(7) 0.048(2) Uani 1 1 d . . . C8 C 0.4801(7) 0.2391(4) 0.4523(8) 0.056(2) Uani 1 1 d . . . H8A H 0.3989 0.2468 0.4376 0.068 Uiso 1 1 calc R . . H8B H 0.5173 0.2755 0.4428 0.068 Uiso 1 1 calc R . . C9 C 0.5235(8) 0.2197(5) 0.5704(7) 0.057(2) Uani 1 1 d . . . H9A H 0.4872 0.1829 0.5793 0.069 Uiso 1 1 calc R . . H9B H 0.4998 0.2483 0.6168 0.069 Uiso 1 1 calc R . . C10 C 0.7304(9) 0.2838(4) 0.5985(9) 0.067(3) Uani 1 1 d . . . H10A H 0.6801 0.3130 0.6167 0.081 Uiso 1 1 calc R . . H10B H 0.8050 0.2885 0.6493 0.081 Uiso 1 1 calc R . . C11 C 0.7407(9) 0.2951(4) 0.4860(10) 0.075(3) Uani 1 1 d . . . H11A H 0.7883 0.3292 0.4868 0.090 Uiso 1 1 calc R . . H11B H 0.6656 0.3036 0.4388 0.090 Uiso 1 1 calc R . . C12 C 0.9539(7) 0.2466(4) 0.4900(8) 0.053(2) Uani 1 1 d . . . H12A H 0.9853 0.2661 0.4359 0.064 Uiso 1 1 calc R . . H12B H 0.9617 0.2731 0.5515 0.064 Uiso 1 1 calc R . . C13 C 1.0222(7) 0.1931(4) 0.5284(7) 0.051(2) Uani 1 1 d . . . H13A H 1.1025 0.2035 0.5494 0.061 Uiso 1 1 calc R . . H13B H 1.0108 0.1657 0.4681 0.061 Uiso 1 1 calc R . . C14 C 0.9929(6) 0.1637(4) 0.6229(7) 0.0422(19) Uani 1 1 d . . . C15 C 0.9091(7) 0.1233(3) 0.7367(6) 0.0408(18) Uani 1 1 d . . . C16 C 0.8348(8) 0.0986(4) 0.7915(7) 0.055(2) Uani 1 1 d . . . H16 H 0.7569 0.0963 0.7588 0.066 Uiso 1 1 calc R . . C17 C 0.8808(10) 0.0776(5) 0.8965(8) 0.072(3) Uani 1 1 d . . . H17 H 0.8332 0.0592 0.9333 0.086 Uiso 1 1 calc R . . C18 C 0.9968(11) 0.0835(5) 0.9486(8) 0.078(3) Uani 1 1 d . . . H18 H 1.0246 0.0697 1.0198 0.094 Uiso 1 1 calc R . . C19 C 1.0692(10) 0.1089(5) 0.8977(8) 0.072(3) Uani 1 1 d . . . H19 H 1.1465 0.1127 0.9323 0.086 Uiso 1 1 calc R . . C20 C 1.0240(7) 0.1294(4) 0.7905(7) 0.050(2) Uani 1 1 d . . . C21 C 0.8729(7) 0.1006(4) 0.3442(7) 0.048(2) Uani 1 1 d . . . H21 H 0.8742 0.1391 0.3209 0.058 Uiso 1 1 calc R . . C22 C 0.9280(8) 0.0594(5) 0.2998(9) 0.066(3) Uani 1 1 d . . . H22 H 0.9661 0.0694 0.2472 0.080 Uiso 1 1 calc R . . C23 C 0.9259(9) 0.0021(5) 0.3349(10) 0.076(3) Uani 1 1 d . . . H23 H 0.9640 -0.0272 0.3074 0.092 Uiso 1 1 calc R . . C24 C 0.8666(8) -0.0104(4) 0.4108(8) 0.061(2) Uani 1 1 d . . . H24 H 0.8632 -0.0488 0.4343 0.073 Uiso 1 1 calc R . . C25 C 0.8128(6) 0.0325(4) 0.4520(7) 0.0410(18) Uani 1 1 d . . . C26 C 0.7400(6) 0.0226(3) 0.5261(6) 0.0388(17) Uani 1 1 d . . . C27 C 0.7218(8) -0.0325(4) 0.5657(8) 0.059(2) Uani 1 1 d . . . H27 H 0.7622 -0.0647 0.5511 0.071 Uiso 1 1 calc R . . C28 C 0.6436(9) -0.0385(5) 0.6265(9) 0.070(3) Uani 1 1 d . . . H28 H 0.6339 -0.0744 0.6573 0.083 Uiso 1 1 calc R . . C29 C 0.5808(8) 0.0082(5) 0.6415(8) 0.064(3) Uani 1 1 d . . . H29 H 0.5235 0.0041 0.6777 0.076 Uiso 1 1 calc R . . C30 C 0.6031(7) 0.0615(4) 0.6023(7) 0.048(2) Uani 1 1 d . . . H30 H 0.5599 0.0933 0.6141 0.058 Uiso 1 1 calc R . . N1 N 0.5821(5) 0.1576(3) 0.3737(5) 0.0368(14) Uani 1 1 d . . . N2 N 0.4210(6) 0.1937(4) 0.2725(6) 0.057(2) Uani 1 1 d D . . N3 N 0.8919(5) 0.1456(3) 0.6294(5) 0.0372(14) Uani 1 1 d . . . N4 N 1.0728(6) 0.1547(3) 0.7174(6) 0.0507(18) Uani 1 1 d D . . N5 N 0.8171(5) 0.0886(3) 0.4197(5) 0.0353(14) Uani 1 1 d . . . N6 N 0.6828(5) 0.0710(3) 0.5484(5) 0.0374(14) Uani 1 1 d . . . O1 O 0.1795(6) 0.2827(4) 0.6973(8) 0.101(3) Uani 1 1 d . . . O2 O 0.0138(6) 0.2985(4) 0.7522(7) 0.092(3) Uani 1 1 d . . . O3 O 0.1883(10) 0.3144(12) 0.8656(9) 0.256(12) Uani 1 1 d . . . O4 O 0.1361(13) 0.3727(5) 0.734(2) 0.233(10) Uani 1 1 d . . . O5 O 0.4911(6) 0.3609(5) 0.2857(7) 0.098(3) Uani 1 1 d . . . O6 O 0.3182(8) 0.3369(6) 0.2928(15) 0.209(9) Uani 1 1 d . . . O7 O 0.3359(11) 0.3739(9) 0.1377(8) 0.205(9) Uani 1 1 d . . . O8 O 0.3454(13) 0.4281(6) 0.2814(11) 0.194(8) Uani 1 1 d . . . S1 S 0.67498(19) 0.21041(10) 0.61809(16) 0.0474(5) Uani 1 1 d . . . S2 S 0.80243(18) 0.23272(10) 0.42971(17) 0.0455(5) Uani 1 1 d . . . Cl1 Cl 0.12902(19) 0.31532(14) 0.7633(2) 0.0730(8) Uani 1 1 d . . . Cl2 Cl 0.37426(18) 0.37496(11) 0.24767(17) 0.0524(6) Uani 1 1 d . . . Ru Ru 0.74008(4) 0.14991(2) 0.50132(4) 0.0279(2) Uani 1 1 d . . . H2B H 0.363(4) 0.218(3) 0.260(6) 0.04(2) Uiso 1 1 d D . . H4B H 1.135(5) 0.176(4) 0.739(8) 0.08(3) Uiso 1 1 d 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 C1 0.037(4) 0.050(5) 0.026(4) 0.006(3) -0.007(3) -0.014(3) C2 0.043(4) 0.055(6) 0.037(4) 0.008(4) -0.008(4) -0.009(4) C3 0.066(6) 0.076(8) 0.053(6) 0.012(6) -0.032(5) -0.013(6) C4 0.117(10) 0.075(8) 0.039(6) -0.001(5) -0.028(6) -0.027(7) C5 0.093(8) 0.070(7) 0.037(5) -0.014(5) -0.010(5) -0.015(6) C6 0.057(5) 0.056(6) 0.039(5) -0.003(4) -0.001(4) -0.002(4) C7 0.027(4) 0.065(6) 0.047(5) 0.017(4) -0.001(3) -0.004(4) C8 0.045(5) 0.057(6) 0.067(6) 0.011(5) 0.014(4) 0.018(4) C9 0.056(5) 0.063(6) 0.057(6) 0.001(5) 0.022(4) 0.016(4) C10 0.068(6) 0.032(5) 0.101(9) -0.020(5) 0.020(6) -0.004(4) C11 0.077(7) 0.036(5) 0.119(10) 0.023(6) 0.040(7) 0.009(5) C12 0.049(5) 0.053(6) 0.054(5) 0.001(4) 0.007(4) -0.025(4) C13 0.041(4) 0.058(6) 0.052(5) -0.010(4) 0.008(4) -0.009(4) C14 0.032(4) 0.042(5) 0.045(5) -0.012(4) -0.004(3) 0.004(3) C15 0.046(4) 0.038(5) 0.029(4) -0.003(3) -0.006(3) 0.007(3) C16 0.066(6) 0.066(6) 0.030(4) 0.009(4) 0.004(4) 0.008(5) C17 0.097(8) 0.072(8) 0.040(5) 0.005(5) 0.005(5) 0.001(6) C18 0.105(9) 0.078(8) 0.036(5) 0.011(5) -0.011(6) 0.020(7) C19 0.069(7) 0.076(8) 0.048(6) -0.006(5) -0.027(5) 0.022(6) C20 0.050(5) 0.046(5) 0.042(5) -0.009(4) -0.008(4) 0.013(4) C21 0.049(5) 0.052(6) 0.044(5) -0.012(4) 0.014(4) -0.012(4) C22 0.070(6) 0.070(7) 0.072(7) -0.033(6) 0.041(5) -0.025(5) C23 0.065(6) 0.075(8) 0.097(8) -0.044(7) 0.036(6) 0.000(5) C24 0.054(5) 0.050(6) 0.076(7) -0.015(5) 0.010(5) -0.001(4) C25 0.030(4) 0.038(5) 0.047(5) -0.009(4) -0.004(3) -0.001(3) C26 0.042(4) 0.029(4) 0.038(4) 0.004(3) -0.002(3) -0.005(3) C27 0.065(6) 0.045(6) 0.062(6) 0.010(4) 0.006(5) -0.002(4) C28 0.073(7) 0.050(6) 0.086(8) 0.025(5) 0.020(6) -0.017(5) C29 0.057(6) 0.069(7) 0.068(6) 0.013(5) 0.023(5) -0.011(5) C30 0.038(4) 0.063(6) 0.044(5) 0.005(4) 0.011(4) -0.003(4) N1 0.030(3) 0.045(4) 0.029(3) 0.006(3) -0.004(2) 0.002(3) N2 0.028(4) 0.076(6) 0.055(5) 0.024(4) -0.011(3) 0.006(4) N3 0.037(3) 0.033(4) 0.034(3) -0.007(3) -0.005(3) 0.002(3) N4 0.032(3) 0.056(5) 0.052(4) -0.008(4) -0.011(3) 0.000(3) N5 0.029(3) 0.044(4) 0.030(3) -0.011(3) 0.002(2) -0.002(3) N6 0.033(3) 0.035(4) 0.039(3) 0.002(3) -0.001(3) -0.005(3) O1 0.058(4) 0.118(8) 0.131(7) -0.074(6) 0.033(5) -0.024(4) O2 0.043(4) 0.131(8) 0.097(6) -0.050(5) 0.013(4) -0.011(4) O3 0.079(7) 0.62(4) 0.063(7) -0.018(13) 0.010(6) 0.009(13) O4 0.162(13) 0.059(8) 0.49(3) -0.067(13) 0.104(16) -0.004(8) O5 0.054(4) 0.158(9) 0.077(5) 0.029(6) 0.008(4) 0.007(5) O6 0.049(5) 0.172(12) 0.37(2) 0.175(14) -0.017(8) -0.022(6) O7 0.157(11) 0.39(2) 0.050(5) -0.007(9) -0.003(6) 0.157(14) O8 0.217(14) 0.148(12) 0.154(11) -0.073(10) -0.064(10) 0.094(11) S1 0.0556(12) 0.0505(13) 0.0322(10) -0.0069(9) 0.0043(9) 0.0157(10) S2 0.0496(12) 0.0420(12) 0.0400(11) 0.0087(9) 0.0026(9) -0.0078(9) Cl1 0.0431(12) 0.096(2) 0.0731(17) -0.0445(15) 0.0030(11) 0.0004(12) Cl2 0.0435(11) 0.0685(16) 0.0414(11) 0.0034(10) 0.0042(9) 0.0033(10) Ru 0.0297(3) 0.0271(3) 0.0234(3) -0.0002(2) 0.0004(2) -0.0002(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 C1 C6 1.361(12) . ? C1 C2 1.399(11) . ? C1 N1 1.418(10) . ? C2 N2 1.352(13) . ? C2 C3 1.383(13) . ? C3 C4 1.334(17) . ? C3 H3 0.9300 . ? C4 C5 1.398(16) . ? C4 H4 0.9300 . ? C5 C6 1.379(12) . ? C5 H5 0.9300 . ? C6 H6 0.9300 . ? C7 N1 1.335(11) . ? C7 N2 1.350(10) . ? C7 C8 1.482(13) . ? C8 C9 1.515(12) . ? C8 H8A 0.9700 . ? C8 H8B 0.9700 . ? C9 S1 1.791(9) . ? C9 H9A 0.9700 . ? C9 H9B 0.9700 . ? C10 C11 1.481(15) . ? C10 S1 1.848(10) . ? C10 H10A 0.9700 . ? C10 H10B 0.9700 . ? C11 S2 1.838(11) . ? C11 H11A 0.9700 . ? C11 H11B 0.9700 . ? C12 C13 1.487(13) . ? C12 S2 1.826(8) . ? C12 H12A 0.9700 . ? C12 H12B 0.9700 . ? C13 C14 1.491(12) . ? C13 H13A 0.9700 . ? C13 H13B 0.9700 . ? C14 N3 1.315(10) . ? C14 N4 1.345(10) . ? C15 C20 1.390(11) . ? C15 C16 1.390(12) . ? C15 N3 1.411(10) . ? C16 C17 1.385(12) . ? C16 H16 0.9300 . ? C17 C18 1.397(16) . ? C17 H17 0.9300 . ? C18 C19 1.346(17) . ? C18 H18 0.9300 . ? C19 C20 1.403(13) . ? C19 H19 0.9300 . ? C20 N4 1.349(13) . ? C21 N5 1.332(10) . ? C21 C22 1.358(13) . ? C21 H21 0.9300 . ? C22 C23 1.386(16) . ? C22 H22 0.9300 . ? C23 C24 1.370(15) . ? C23 H23 0.9300 . ? C24 C25 1.355(12) . ? C24 H24 0.9300 . ? C25 N5 1.351(10) . ? C25 C26 1.460(11) . ? C26 N6 1.374(10) . ? C26 C27 1.394(12) . ? C27 C28 1.373(14) . ? C27 H27 0.9300 . ? C28 C29 1.352(15) . ? C28 H28 0.9300 . ? C29 C30 1.370(13) . ? C29 H29 0.9300 . ? C30 N6 1.335(10) . ? C30 H30 0.9300 . ? N1 Ru 2.169(6) . y N2 H2B 0.8800(11) . ? N3 Ru 2.116(6) . y N4 H4B 0.8800(13) . ? N5 Ru 2.098(6) . y N6 Ru 2.075(6) . y O1 Cl1 1.375(8) . ? O2 Cl1 1.420(7) . ? O3 Cl1 1.306(11) . ? O4 Cl1 1.372(15) . ? O5 Cl2 1.410(8) . ? O6 Cl2 1.321(11) . ? O7 Cl2 1.346(10) . ? O8 Cl2 1.364(12) . ? S1 Ru 2.305(2) . y S2 Ru 2.309(2) . y 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 C6 C1 C2 118.9(7) . . ? C6 C1 N1 133.7(7) . . ? C2 C1 N1 107.4(7) . . ? N2 C2 C3 131.1(9) . . ? N2 C2 C1 106.1(7) . . ? C3 C2 C1 122.7(10) . . ? C4 C3 C2 117.2(10) . . ? C4 C3 H3 121.4 . . ? C2 C3 H3 121.4 . . ? C3 C4 C5 121.5(9) . . ? C3 C4 H4 119.2 . . ? C5 C4 H4 119.2 . . ? C6 C5 C4 120.9(11) . . ? C6 C5 H5 119.5 . . ? C4 C5 H5 119.5 . . ? C1 C6 C5 118.7(9) . . ? C1 C6 H6 120.7 . . ? C5 C6 H6 120.7 . . ? N1 C7 N2 110.0(8) . . ? N1 C7 C8 131.9(7) . . ? N2 C7 C8 118.1(8) . . ? C7 C8 C9 114.7(8) . . ? C7 C8 H8A 108.6 . . ? C9 C8 H8A 108.6 . . ? C7 C8 H8B 108.6 . . ? C9 C8 H8B 108.6 . . ? H8A C8 H8B 107.6 . . ? C8 C9 S1 115.6(6) . . ? C8 C9 H9A 108.4 . . ? S1 C9 H9A 108.4 . . ? C8 C9 H9B 108.4 . . ? S1 C9 H9B 108.4 . . ? H9A C9 H9B 107.5 . . ? C11 C10 S1 114.2(7) . . ? C11 C10 H10A 108.7 . . ? S1 C10 H10A 108.7 . . ? C11 C10 H10B 108.7 . . ? S1 C10 H10B 108.7 . . ? H10A C10 H10B 107.6 . . ? C10 C11 S2 112.3(7) . . ? C10 C11 H11A 109.1 . . ? S2 C11 H11A 109.1 . . ? C10 C11 H11B 109.1 . . ? S2 C11 H11B 109.1 . . ? H11A C11 H11B 107.9 . . ? C13 C12 S2 114.1(6) . . ? C13 C12 H12A 108.7 . . ? S2 C12 H12A 108.7 . . ? C13 C12 H12B 108.7 . . ? S2 C12 H12B 108.7 . . ? H12A C12 H12B 107.6 . . ? C12 C13 C14 113.9(7) . . ? C12 C13 H13A 108.8 . . ? C14 C13 H13A 108.8 . . ? C12 C13 H13B 108.8 . . ? C14 C13 H13B 108.8 . . ? H13A C13 H13B 107.7 . . ? N3 C14 N4 111.4(8) . . ? N3 C14 C13 127.6(7) . . ? N4 C14 C13 120.9(7) . . ? C20 C15 C16 119.5(8) . . ? C20 C15 N3 108.4(7) . . ? C16 C15 N3 132.1(7) . . ? C17 C16 C15 117.8(9) . . ? C17 C16 H16 121.1 . . ? C15 C16 H16 121.1 . . ? C16 C17 C18 121.7(11) . . ? C16 C17 H17 119.2 . . ? C18 C17 H17 119.2 . . ? C19 C18 C17 121.2(9) . . ? C19 C18 H18 119.4 . . ? C17 C18 H18 119.4 . . ? C18 C19 C20 117.7(10) . . ? C18 C19 H19 121.2 . . ? C20 C19 H19 121.2 . . ? N4 C20 C15 105.6(7) . . ? N4 C20 C19 132.2(9) . . ? C15 C20 C19 122.1(10) . . ? N5 C21 C22 123.2(9) . . ? N5 C21 H21 118.4 . . ? C22 C21 H21 118.4 . . ? C21 C22 C23 118.2(9) . . ? C21 C22 H22 120.9 . . ? C23 C22 H22 120.9 . . ? C24 C23 C22 118.6(9) . . ? C24 C23 H23 120.7 . . ? C22 C23 H23 120.7 . . ? C25 C24 C23 120.6(10) . . ? C25 C24 H24 119.7 . . ? C23 C24 H24 119.7 . . ? N5 C25 C24 120.8(8) . . ? N5 C25 C26 114.7(7) . . ? C24 C25 C26 124.4(8) . . ? N6 C26 C27 121.4(8) . . ? N6 C26 C25 115.3(7) . . ? C27 C26 C25 123.2(8) . . ? C28 C27 C26 119.1(10) . . ? C28 C27 H27 120.4 . . ? C26 C27 H27 120.4 . . ? C29 C28 C27 119.7(9) . . ? C29 C28 H28 120.2 . . ? C27 C28 H28 120.2 . . ? C28 C29 C30 118.7(9) . . ? C28 C29 H29 120.6 . . ? C30 C29 H29 120.6 . . ? N6 C30 C29 124.5(9) . . ? N6 C30 H30 117.8 . . ? C29 C30 H30 117.8 . . ? C7 N1 C1 106.4(6) . . ? C7 N1 Ru 126.2(5) . . ? C1 N1 Ru 127.1(5) . . ? C7 N2 C2 110.0(7) . . ? C7 N2 H2B 118(5) . . ? C2 N2 H2B 132(5) . . ? C14 N3 C15 105.3(6) . . ? C14 N3 Ru 125.3(5) . . ? C15 N3 Ru 129.4(5) . . ? C14 N4 C20 109.3(7) . . ? C14 N4 H4B 124(7) . . ? C20 N4 H4B 121(7) . . ? C21 N5 C25 118.6(7) . . ? C21 N5 Ru 125.9(6) . . ? C25 N5 Ru 115.4(5) . . ? C30 N6 C26 116.3(7) . . ? C30 N6 Ru 128.8(6) . . ? C26 N6 Ru 114.7(5) . . ? C9 S1 C10 102.9(5) . . ? C9 S1 Ru 110.3(3) . . ? C10 S1 Ru 105.3(3) . . ? C12 S2 C11 99.8(5) . . ? C12 S2 Ru 112.1(3) . . ? C11 S2 Ru 106.1(3) . . ? O3 Cl1 O4 103.1(14) . . ? O3 Cl1 O1 111.9(9) . . ? O4 Cl1 O1 106.6(10) . . ? O3 Cl1 O2 111.7(8) . . ? O4 Cl1 O2 111.1(7) . . ? O1 Cl1 O2 111.9(5) . . ? O6 Cl2 O7 110.8(12) . . ? O6 Cl2 O8 104.5(12) . . ? O7 Cl2 O8 106.9(9) . . ? O6 Cl2 O5 106.7(6) . . ? O7 Cl2 O5 113.3(6) . . ? O8 Cl2 O5 114.4(8) . . ? N6 Ru N5 77.5(3) . . y N6 Ru N3 91.7(2) . . y N5 Ru N3 86.3(2) . . y N6 Ru N1 89.2(2) . . y N5 Ru N1 96.2(2) . . y N3 Ru N1 177.5(2) . . y N6 Ru S1 98.26(19) . . y N5 Ru S1 170.17(17) . . y N3 Ru S1 84.99(18) . . y N1 Ru S1 92.54(19) . . y N6 Ru S2 173.41(18) . . y N5 Ru S2 97.11(19) . . y N3 Ru S2 91.71(19) . . y N1 Ru S2 87.61(18) . . y S1 Ru S2 87.65(9) . . y 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 C6 C1 C2 N2 179.0(8) . . . . ? N1 C1 C2 N2 -1.8(9) . . . . ? C6 C1 C2 C3 -1.3(13) . . . . ? N1 C1 C2 C3 177.9(9) . . . . ? N2 C2 C3 C4 179.7(10) . . . . ? C1 C2 C3 C4 0.1(16) . . . . ? C2 C3 C4 C5 1.8(18) . . . . ? C3 C4 C5 C6 -2.5(19) . . . . ? C2 C1 C6 C5 0.6(13) . . . . ? N1 C1 C6 C5 -178.4(9) . . . . ? C4 C5 C6 C1 1.3(16) . . . . ? N1 C7 C8 C9 -32.2(14) . . . . ? N2 C7 C8 C9 147.3(8) . . . . ? C7 C8 C9 S1 64.4(10) . . . . ? S1 C10 C11 S2 -43.6(10) . . . . ? S2 C12 C13 C14 -66.5(9) . . . . ? C12 C13 C14 N3 55.0(11) . . . . ? C12 C13 C14 N4 -122.4(8) . . . . ? C20 C15 C16 C17 -4.0(13) . . . . ? N3 C15 C16 C17 176.3(9) . . . . ? C15 C16 C17 C18 3.3(16) . . . . ? C16 C17 C18 C19 -1.4(18) . . . . ? C17 C18 C19 C20 0.2(17) . . . . ? C16 C15 C20 N4 -179.4(8) . . . . ? N3 C15 C20 N4 0.3(9) . . . . ? C16 C15 C20 C19 3.0(13) . . . . ? N3 C15 C20 C19 -177.2(8) . . . . ? C18 C19 C20 N4 -177.8(10) . . . . ? C18 C19 C20 C15 -1.1(15) . . . . ? N5 C21 C22 C23 0.0(14) . . . . ? C21 C22 C23 C24 1.3(16) . . . . ? C22 C23 C24 C25 -1.1(16) . . . . ? C23 C24 C25 N5 -0.4(13) . . . . ? C23 C24 C25 C26 174.7(9) . . . . ? N5 C25 C26 N6 2.7(10) . . . . ? C24 C25 C26 N6 -172.7(8) . . . . ? N5 C25 C26 C27 178.0(7) . . . . ? C24 C25 C26 C27 2.6(13) . . . . ? N6 C26 C27 C28 1.2(13) . . . . ? C25 C26 C27 C28 -173.8(8) . . . . ? C26 C27 C28 C29 3.9(16) . . . . ? C27 C28 C29 C30 -4.9(16) . . . . ? C28 C29 C30 N6 0.8(15) . . . . ? N2 C7 N1 C1 -2.3(9) . . . . ? C8 C7 N1 C1 177.2(9) . . . . ? N2 C7 N1 Ru 171.8(5) . . . . ? C8 C7 N1 Ru -8.7(13) . . . . ? C6 C1 N1 C7 -178.4(9) . . . . ? C2 C1 N1 C7 2.5(9) . . . . ? C6 C1 N1 Ru 7.6(13) . . . . ? C2 C1 N1 Ru -171.5(5) . . . . ? N1 C7 N2 C2 1.3(10) . . . . ? C8 C7 N2 C2 -178.4(8) . . . . ? C3 C2 N2 C7 -179.3(10) . . . . ? C1 C2 N2 C7 0.4(10) . . . . ? N4 C14 N3 C15 0.0(9) . . . . ? C13 C14 N3 C15 -177.6(8) . . . . ? N4 C14 N3 Ru -179.5(5) . . . . ? C13 C14 N3 Ru 2.9(12) . . . . ? C20 C15 N3 C14 -0.2(9) . . . . ? C16 C15 N3 C14 179.5(9) . . . . ? C20 C15 N3 Ru 179.3(5) . . . . ? C16 C15 N3 Ru -1.0(13) . . . . ? N3 C14 N4 C20 0.2(10) . . . . ? C13 C14 N4 C20 178.0(8) . . . . ? C15 C20 N4 C14 -0.3(10) . . . . ? C19 C20 N4 C14 176.9(10) . . . . ? C22 C21 N5 C25 -1.5(12) . . . . ? C22 C21 N5 Ru 175.2(7) . . . . ? C24 C25 N5 C21 1.7(11) . . . . ? C26 C25 N5 C21 -173.9(6) . . . . ? C24 C25 N5 Ru -175.3(6) . . . . ? C26 C25 N5 Ru 9.1(8) . . . . ? C29 C30 N6 C26 4.1(12) . . . . ? C29 C30 N6 Ru -171.6(7) . . . . ? C27 C26 N6 C30 -5.0(11) . . . . ? C25 C26 N6 C30 170.4(7) . . . . ? C27 C26 N6 Ru 171.3(6) . . . . ? C25 C26 N6 Ru -13.3(8) . . . . ? C8 C9 S1 C10 59.4(9) . . . . ? C8 C9 S1 Ru -52.6(8) . . . . ? C11 C10 S1 C9 -83.4(8) . . . . ? C11 C10 S1 Ru 32.2(8) . . . . ? C13 C12 S2 C11 140.2(7) . . . . ? C13 C12 S2 Ru 28.2(8) . . . . ? C10 C11 S2 C12 -83.1(8) . . . . ? C10 C11 S2 Ru 33.4(9) . . . . ? C30 N6 Ru N5 -170.5(7) . . . . ? C26 N6 Ru N5 13.7(5) . . . . ? C30 N6 Ru N3 103.7(7) . . . . ? C26 N6 Ru N3 -72.1(5) . . . . ? C30 N6 Ru N1 -74.0(7) . . . . ? C26 N6 Ru N1 110.3(5) . . . . ? C30 N6 Ru S1 18.5(7) . . . . ? C26 N6 Ru S1 -157.3(5) . . . . ? C30 N6 Ru S2 -135.0(13) . . . . ? C26 N6 Ru S2 49.2(17) . . . . ? C21 N5 Ru N6 170.8(6) . . . . ? C25 N5 Ru N6 -12.4(5) . . . . ? C21 N5 Ru N3 -96.6(6) . . . . ? C25 N5 Ru N3 80.2(5) . . . . ? C21 N5 Ru N1 83.0(6) . . . . ? C25 N5 Ru N1 -100.2(5) . . . . ? C21 N5 Ru S1 -123.9(10) . . . . ? C25 N5 Ru S1 52.9(13) . . . . ? C21 N5 Ru S2 -5.3(6) . . . . ? C25 N5 Ru S2 171.5(5) . . . . ? C14 N3 Ru N6 144.1(6) . . . . ? C15 N3 Ru N6 -35.3(6) . . . . ? C14 N3 Ru N5 66.7(6) . . . . ? C15 N3 Ru N5 -112.6(7) . . . . ? C14 N3 Ru N1 -105(5) . . . . ? C15 N3 Ru N1 76(6) . . . . ? C14 N3 Ru S1 -117.8(6) . . . . ? C15 N3 Ru S1 62.9(6) . . . . ? C14 N3 Ru S2 -30.3(6) . . . . ? C15 N3 Ru S2 150.3(6) . . . . ? C7 N1 Ru N6 111.1(7) . . . . ? C1 N1 Ru N6 -76.0(6) . . . . ? C7 N1 Ru N5 -171.5(6) . . . . ? C1 N1 Ru N5 1.3(6) . . . . ? C7 N1 Ru N3 0(6) . . . . ? C1 N1 Ru N3 173(5) . . . . ? C7 N1 Ru S1 12.9(6) . . . . ? C1 N1 Ru S1 -174.2(6) . . . . ? C7 N1 Ru S2 -74.6(6) . . . . ? C1 N1 Ru S2 98.2(6) . . . . ? C9 S1 Ru N6 -75.0(4) . . . . ? C10 S1 Ru N6 174.6(4) . . . . ? C9 S1 Ru N5 -138.7(11) . . . . ? C10 S1 Ru N5 110.9(11) . . . . ? C9 S1 Ru N3 -166.0(4) . . . . ? C10 S1 Ru N3 83.6(4) . . . . ? C9 S1 Ru N1 14.6(4) . . . . ? C10 S1 Ru N1 -95.8(4) . . . . ? C9 S1 Ru S2 102.1(4) . . . . ? C10 S1 Ru S2 -8.3(4) . . . . ? C12 S2 Ru N6 -108.9(15) . . . . ? C11 S2 Ru N6 143.2(15) . . . . ? C12 S2 Ru N5 -74.0(4) . . . . ? C11 S2 Ru N5 178.0(4) . . . . ? C12 S2 Ru N3 12.4(4) . . . . ? C11 S2 Ru N3 -95.5(4) . . . . ? C12 S2 Ru N1 -170.0(4) . . . . ? C11 S2 Ru N1 82.0(4) . . . . ? C12 S2 Ru S1 97.3(4) . . . . ? C11 S2 Ru S1 -10.6(4) . . . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A N2 H2B O1 0.8800(11) 2.17(5) 2.885(10) 139(7) 4_565 N4 H4B O6 0.8800(13) 2.17(7) 2.886(11) 138(9) 4_666 _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 24.98 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 1.175 _refine_diff_density_min -1.225 _refine_diff_density_rms 0.172 data_pdto2 _database_code_depnum_ccdc_archive 'CCDC 163224' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C32 H40 Cl4 N4 O8 Ru2 S4' _chemical_formula_weight 1080.86 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' _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M P212121 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x+1/2, -y+1/2, -z' '-x, y+1/2, -z+1/2' '-x+1/2, -y, z+1/2' _cell_length_a 12.114(5) _cell_length_b 14.316(3) _cell_length_c 23.104(9) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 4007(2) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 25 _cell_measurement_theta_min 10 _cell_measurement_theta_max 12 _exptl_crystal_description needle _exptl_crystal_colour yellow _exptl_crystal_size_max 0.3 _exptl_crystal_size_mid 0.2 _exptl_crystal_size_min 0.2 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.792 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2176 _exptl_absorpt_coefficient_mu 1.283 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _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 'siemens P4 diffractometer' _diffrn_measurement_method 'omega twotheta' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 2 _diffrn_standards_interval_count ? _diffrn_standards_interval_time '1 hour' _diffrn_standards_decay_% 0 _diffrn_reflns_number 5433 _diffrn_reflns_av_R_equivalents 0.0445 _diffrn_reflns_av_sigmaI/netI 0.0728 _diffrn_reflns_limit_h_min -1 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -1 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -28 _diffrn_reflns_limit_l_max 1 _diffrn_reflns_theta_min 2.20 _diffrn_reflns_theta_max 25.99 _reflns_number_total 5199 _reflns_number_gt 3775 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ORTEP _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1377P)^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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.0(8) _refine_ls_number_reflns 5199 _refine_ls_number_parameters 488 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1155 _refine_ls_R_factor_gt 0.0788 _refine_ls_wR_factor_ref 0.2144 _refine_ls_wR_factor_gt 0.1860 _refine_ls_goodness_of_fit_ref 1.053 _refine_ls_restrained_S_all 1.053 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group C1 C 0.2073(15) 0.6930(11) 0.7743(7) 0.045(4) Uani 1 1 d . . . C2 C 0.1212(16) 0.6984(13) 0.7346(8) 0.058(5) Uani 1 1 d . . . H2 H 0.0847 0.7544 0.7273 0.069 Uiso 1 1 calc R . . C3 C 0.0919(18) 0.6148(16) 0.7059(8) 0.073(6) Uani 1 1 d . . . H3 H 0.0346 0.6148 0.6791 0.088 Uiso 1 1 calc R . . C4 C 0.1467(18) 0.5352(13) 0.7171(8) 0.063(5) Uani 1 1 d . . . H4 H 0.1281 0.4802 0.6980 0.076 Uiso 1 1 calc R . . C5 C 0.2262(15) 0.5360(10) 0.7552(7) 0.042(4) Uani 1 1 d . . . H5 H 0.2616 0.4795 0.7624 0.050 Uiso 1 1 calc R . . C6 C 0.2345(16) 0.7815(11) 0.8075(6) 0.050(5) Uani 1 1 d . . . H6A H 0.3103 0.7992 0.7997 0.060 Uiso 1 1 calc R . . H6B H 0.1872 0.8317 0.7941 0.060 Uiso 1 1 calc R . . C7 C 0.2192(15) 0.7692(11) 0.8720(7) 0.049(4) Uani 1 1 d . . . H7A H 0.1511 0.7355 0.8791 0.058 Uiso 1 1 calc R . . H7B H 0.2127 0.8302 0.8900 0.058 Uiso 1 1 calc R . . C8 C 0.2578(16) 0.6422(11) 0.9607(7) 0.049(4) Uani 1 1 d . . . H8A H 0.3087 0.6218 0.9905 0.059 Uiso 1 1 calc R . . H8B H 0.2036 0.6830 0.9785 0.059 Uiso 1 1 calc R . . C9 C 0.1990(16) 0.5564(11) 0.9346(7) 0.051(5) Uani 1 1 d . . . H9A H 0.1362 0.5769 0.9118 0.062 Uiso 1 1 calc R . . H9B H 0.1719 0.5167 0.9655 0.062 Uiso 1 1 calc R . . C10 C 0.3813(17) 0.4317(10) 0.9425(7) 0.052(5) Uani 1 1 d . . . H10A H 0.3879 0.4708 0.9767 0.063 Uiso 1 1 calc R . . H10B H 0.3477 0.3731 0.9540 0.063 Uiso 1 1 calc R . . C11 C 0.4900(16) 0.4142(10) 0.9186(7) 0.051(5) Uani 1 1 d . . . H11A H 0.4820 0.3961 0.8783 0.061 Uiso 1 1 calc R . . H11B H 0.5230 0.3620 0.9390 0.061 Uiso 1 1 calc R . . C12 C 0.5663(15) 0.4954(10) 0.9220(6) 0.040(4) Uani 1 1 d . . . C13 C 0.6648(19) 0.4884(12) 0.9500(7) 0.058(5) Uani 1 1 d . . . H13 H 0.6839 0.4314 0.9665 0.069 Uiso 1 1 calc R . . C14 C 0.7397(19) 0.5639(18) 0.9554(8) 0.075(7) Uani 1 1 d . . . H14 H 0.8091 0.5570 0.9721 0.090 Uiso 1 1 calc R . . C15 C 0.7029(17) 0.6480(14) 0.9342(8) 0.057(5) Uani 1 1 d . . . H15 H 0.7467 0.7009 0.9384 0.068 Uiso 1 1 calc R . . C16 C 0.6008(15) 0.6555(13) 0.9066(6) 0.047(4) Uani 1 1 d . . . H16 H 0.5780 0.7140 0.8937 0.057 Uiso 1 1 calc R . . C17 C 0.3950(17) 0.5565(11) 0.6261(7) 0.047(4) Uani 1 1 d . . . C18 C 0.3062(16) 0.5759(13) 0.5933(7) 0.052(5) Uani 1 1 d . . . H18 H 0.2752 0.5276 0.5718 0.062 Uiso 1 1 calc R . . C19 C 0.2595(16) 0.6616(15) 0.5898(8) 0.062(5) Uani 1 1 d . . . H19 H 0.1984 0.6731 0.5665 0.075 Uiso 1 1 calc R . . C20 C 0.3066(15) 0.7297(13) 0.6222(8) 0.055(5) Uani 1 1 d . . . H20 H 0.2787 0.7902 0.6217 0.066 Uiso 1 1 calc R . . C21 C 0.3983(14) 0.7070(10) 0.6565(6) 0.039(3) Uani 1 1 d . . . H21 H 0.4284 0.7541 0.6793 0.047 Uiso 1 1 calc R . . C22 C 0.4520(19) 0.4576(10) 0.6220(7) 0.061(6) Uani 1 1 d . . . H22A H 0.4574 0.4304 0.6604 0.073 Uiso 1 1 calc R . . H22B H 0.4074 0.4164 0.5983 0.073 Uiso 1 1 calc R . . C23 C 0.5656(17) 0.4662(12) 0.5962(7) 0.057(5) Uani 1 1 d . . . H23A H 0.5650 0.5127 0.5656 0.069 Uiso 1 1 calc R . . H23B H 0.5877 0.4069 0.5795 0.069 Uiso 1 1 calc R . . C24 C 0.7615(18) 0.5642(13) 0.6097(9) 0.066(6) Uani 1 1 d . . . H24A H 0.8299 0.5695 0.6313 0.080 Uiso 1 1 calc R . . H24B H 0.7770 0.5296 0.5745 0.080 Uiso 1 1 calc R . . C25 C 0.721(2) 0.6627(12) 0.5935(7) 0.070(6) Uani 1 1 d . . . H25A H 0.6633 0.6584 0.5644 0.084 Uiso 1 1 calc R . . H25B H 0.7814 0.6988 0.5774 0.084 Uiso 1 1 calc R . . C26 C 0.7921(15) 0.7604(11) 0.6934(6) 0.047(4) Uani 1 1 d . . . H26A H 0.8534 0.7214 0.6813 0.056 Uiso 1 1 calc R . . H26B H 0.8077 0.8241 0.6817 0.056 Uiso 1 1 calc R . . C27 C 0.7798(17) 0.7558(10) 0.7597(8) 0.050(5) Uani 1 1 d . . . H27A H 0.8328 0.7977 0.7775 0.060 Uiso 1 1 calc R . . H27B H 0.7064 0.7764 0.7705 0.060 Uiso 1 1 calc R . . C28 C 0.7987(16) 0.6567(12) 0.7820(7) 0.050(4) Uani 1 1 d . . . C29 C 0.8878(16) 0.6351(15) 0.8180(7) 0.063(6) Uani 1 1 d . . . H29 H 0.9335 0.6832 0.8306 0.075 Uiso 1 1 calc R . . C30 C 0.9098(16) 0.5469(15) 0.8353(7) 0.062(5) Uani 1 1 d . . . H30 H 0.9722 0.5327 0.8571 0.074 Uiso 1 1 calc R . . C31 C 0.8365(15) 0.4799(13) 0.8193(8) 0.055(5) Uani 1 1 d . . . H31 H 0.8455 0.4190 0.8324 0.066 Uiso 1 1 calc R . . C32 C 0.7508(14) 0.5010(9) 0.7846(6) 0.041(4) Uani 1 1 d . . . H32 H 0.7056 0.4522 0.7727 0.049 Uiso 1 1 calc R . . N1 N 0.2631(11) 0.6137(8) 0.7861(5) 0.042(3) Uani 1 1 d . . . N2 N 0.5325(11) 0.5799(7) 0.8975(5) 0.035(3) Uani 1 1 d . . . N3 N 0.4457(11) 0.6232(8) 0.6590(5) 0.038(3) Uani 1 1 d . . . N4 N 0.7252(11) 0.5883(8) 0.7657(5) 0.035(3) Uani 1 1 d . . . O1 O 0.1685(13) 0.3679(11) 0.5999(7) 0.090(5) Uani 1 1 d . . . O2 O 0.0028(12) 0.3674(11) 0.6463(5) 0.075(4) Uani 1 1 d . . . O3 O 0.027(2) 0.4482(18) 0.5621(11) 0.176(12) Uani 1 1 d . . . O4 O 0.017(2) 0.2912(18) 0.5576(9) 0.166(12) Uani 1 1 d . . . O5 O 1.1098(19) 0.3370(16) 0.9560(13) 0.165(11) Uani 1 1 d . . . O6 O 0.981(3) 0.255(2) 0.9857(12) 0.210(15) Uani 1 1 d . . . O7 O 0.971(2) 0.3024(15) 0.8941(8) 0.144(9) Uani 1 1 d . . . O8 O 0.946(3) 0.402(3) 0.9674(13) 0.29(2) Uani 1 1 d . . . S1 S 0.3329(4) 0.7062(3) 0.90532(17) 0.0409(10) Uani 1 1 d . . . S2 S 0.2935(4) 0.4900(3) 0.88872(16) 0.0419(10) Uani 1 1 d . . . S3 S 0.6670(4) 0.7209(3) 0.65865(18) 0.0444(10) Uani 1 1 d . . . S4 S 0.6630(4) 0.5003(3) 0.65212(17) 0.0466(11) Uani 1 1 d . . . Cl1 Cl 0.5039(3) 0.7126(2) 0.78403(15) 0.0376(9) Uani 1 1 d . . . Cl2 Cl 0.4850(4) 0.4900(2) 0.77275(15) 0.0401(10) Uani 1 1 d . . . Cl3 Cl 0.0514(5) 0.3712(4) 0.5926(2) 0.0683(15) Uani 1 1 d . . . Cl4 Cl 1.0012(4) 0.3269(3) 0.94919(19) 0.0511(11) Uani 1 1 d . . . Ru1 Ru 0.39778(10) 0.59870(7) 0.84249(4) 0.0309(3) Uani 1 1 d . . . Ru2 Ru 0.58568(10) 0.60634(8) 0.71246(5) 0.0327(3) 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 C1 0.045(10) 0.039(8) 0.049(9) 0.015(7) 0.012(8) -0.004(8) C2 0.061(13) 0.051(10) 0.061(10) 0.020(9) -0.004(10) 0.006(10) C3 0.068(14) 0.090(15) 0.062(11) -0.015(12) -0.028(11) 0.017(14) C4 0.076(15) 0.052(11) 0.061(11) -0.021(10) -0.013(11) -0.012(10) C5 0.049(11) 0.022(7) 0.054(9) -0.008(7) 0.000(9) -0.001(7) C6 0.059(12) 0.038(9) 0.053(9) 0.005(8) 0.016(9) 0.022(9) C7 0.051(11) 0.031(8) 0.063(10) -0.015(8) 0.002(9) 0.014(8) C8 0.066(13) 0.036(8) 0.046(8) -0.016(7) 0.008(9) -0.010(9) C9 0.062(12) 0.039(9) 0.053(9) -0.001(8) -0.001(9) -0.018(9) C10 0.084(15) 0.018(6) 0.055(9) -0.009(7) 0.019(10) -0.016(8) C11 0.084(14) 0.018(7) 0.051(8) -0.002(6) -0.011(10) -0.004(8) C12 0.058(11) 0.032(7) 0.032(7) -0.004(6) -0.005(8) -0.003(8) C13 0.091(16) 0.032(8) 0.050(9) 0.000(8) -0.007(11) -0.001(10) C14 0.067(15) 0.111(19) 0.049(10) 0.005(12) -0.027(10) 0.006(14) C15 0.055(12) 0.054(11) 0.062(11) -0.012(9) -0.008(10) -0.022(10) C16 0.047(10) 0.062(10) 0.034(7) -0.007(7) 0.014(8) 0.000(10) C17 0.070(13) 0.033(8) 0.040(8) 0.014(7) 0.005(9) -0.004(9) C18 0.052(12) 0.065(12) 0.039(8) -0.002(8) -0.004(9) -0.017(10) C19 0.048(12) 0.072(13) 0.067(12) 0.016(11) -0.016(10) 0.014(11) C20 0.047(11) 0.041(9) 0.078(12) 0.016(9) 0.000(10) 0.009(9) C21 0.048(9) 0.030(7) 0.038(7) 0.007(6) -0.009(8) 0.007(8) C22 0.118(18) 0.015(6) 0.050(9) -0.005(7) -0.021(11) -0.018(9) C23 0.078(14) 0.040(9) 0.054(9) -0.004(8) 0.011(10) 0.022(9) C24 0.063(14) 0.057(11) 0.079(13) -0.003(11) -0.001(12) 0.013(11) C25 0.12(2) 0.046(10) 0.042(9) -0.003(8) 0.019(12) -0.011(12) C26 0.057(12) 0.030(8) 0.053(9) 0.018(7) -0.018(9) -0.023(8) C27 0.055(12) 0.024(7) 0.072(11) 0.002(8) 0.004(10) -0.005(8) C28 0.052(11) 0.049(10) 0.048(9) 0.007(8) 0.009(9) 0.007(9) C29 0.046(12) 0.088(15) 0.055(10) -0.002(10) -0.028(10) 0.001(11) C30 0.039(11) 0.087(14) 0.060(11) 0.031(11) -0.015(10) 0.006(11) C31 0.048(11) 0.052(10) 0.064(10) 0.014(9) 0.000(9) 0.006(10) C32 0.056(11) 0.017(6) 0.050(8) 0.009(7) -0.001(9) 0.000(7) N1 0.055(8) 0.030(6) 0.041(6) -0.004(6) 0.009(6) 0.001(6) N2 0.044(8) 0.022(6) 0.039(6) -0.008(5) -0.009(6) 0.005(5) N3 0.053(8) 0.032(6) 0.030(6) 0.012(5) -0.007(6) 0.012(6) N4 0.044(7) 0.025(6) 0.036(6) 0.003(5) 0.000(6) 0.004(6) O1 0.065(10) 0.088(12) 0.116(12) 0.000(10) 0.014(10) -0.027(9) O2 0.077(10) 0.087(10) 0.062(7) -0.013(7) 0.019(8) -0.042(9) O3 0.17(2) 0.17(2) 0.19(2) 0.12(2) -0.01(2) 0.04(2) O4 0.17(2) 0.21(3) 0.118(15) -0.087(17) 0.039(16) -0.11(2) O5 0.107(17) 0.119(17) 0.27(3) -0.07(2) -0.02(2) -0.010(15) O6 0.23(3) 0.22(3) 0.18(2) 0.15(2) -0.03(2) -0.06(3) O7 0.22(3) 0.116(17) 0.096(13) -0.010(13) -0.026(16) -0.009(19) O8 0.39(5) 0.30(4) 0.18(2) -0.01(3) 0.07(3) 0.28(4) S1 0.049(3) 0.0264(18) 0.048(2) -0.0107(17) 0.002(2) 0.0020(18) S2 0.058(3) 0.0278(18) 0.0397(18) -0.0005(16) 0.0012(19) -0.0172(19) S3 0.047(3) 0.0329(19) 0.054(2) 0.0180(19) -0.004(2) 0.0009(19) S4 0.063(3) 0.036(2) 0.0409(19) -0.0001(18) 0.001(2) 0.019(2) Cl1 0.051(2) 0.0188(14) 0.0430(18) 0.0022(14) 0.009(2) -0.0025(15) Cl2 0.062(3) 0.0196(16) 0.0388(18) 0.0004(14) 0.0047(19) 0.0006(17) Cl3 0.076(4) 0.074(3) 0.055(2) -0.004(2) 0.009(3) -0.030(3) Cl4 0.058(3) 0.042(2) 0.053(2) 0.0079(19) -0.002(2) -0.003(2) Ru1 0.0431(7) 0.0155(4) 0.0341(5) -0.0016(5) 0.0002(5) -0.0028(5) Ru2 0.0446(7) 0.0181(5) 0.0355(5) 0.0044(5) 0.0008(5) 0.0054(5) _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 C1 N1 1.35(2) . ? C1 C2 1.39(2) . ? C1 C6 1.52(2) . ? C2 C3 1.42(3) . ? C2 H2 0.9300 . ? C3 C4 1.34(3) . ? C3 H3 0.9300 . ? C4 C5 1.30(2) . ? C4 H4 0.9300 . ? C5 N1 1.396(19) . ? C5 H5 0.9300 . ? C6 C7 1.51(2) . ? C6 H6A 0.9700 . ? C6 H6B 0.9700 . ? C7 S1 1.816(17) . ? C7 H7A 0.9700 . ? C7 H7B 0.9700 . ? C8 C9 1.54(2) . ? C8 S1 1.817(17) . ? C8 H8A 0.9700 . ? C8 H8B 0.9700 . ? C9 S2 1.826(19) . ? C9 H9A 0.9700 . ? C9 H9B 0.9700 . ? C10 C11 1.45(2) . ? C10 S2 1.837(19) . ? C10 H10A 0.9700 . ? C10 H10B 0.9700 . ? C11 C12 1.49(2) . ? C11 H11A 0.9700 . ? C11 H11B 0.9700 . ? C12 C13 1.36(3) . ? C12 N2 1.397(18) . ? C13 C14 1.42(3) . ? C13 H13 0.9300 . ? C14 C15 1.37(3) . ? C14 H14 0.9300 . ? C15 C16 1.40(2) . ? C15 H15 0.9300 . ? C16 N2 1.38(2) . ? C16 H16 0.9300 . ? C17 C18 1.34(3) . ? C17 N3 1.37(2) . ? C17 C22 1.58(2) . ? C18 C19 1.35(3) . ? C18 H18 0.9300 . ? C19 C20 1.36(3) . ? C19 H19 0.9300 . ? C20 C21 1.40(2) . ? C20 H20 0.9300 . ? C21 N3 1.330(17) . ? C21 H21 0.9300 . ? C22 C23 1.50(3) . ? C22 H22A 0.9700 . ? C22 H22B 0.9700 . ? C23 S4 1.817(19) . ? C23 H23A 0.9700 . ? C23 H23B 0.9700 . ? C24 C25 1.54(3) . ? C24 S4 1.79(2) . ? C24 H24A 0.9700 . ? C24 H24B 0.9700 . ? C25 S3 1.841(18) . ? C25 H25A 0.9700 . ? C25 H25B 0.9700 . ? C26 C27 1.54(2) . ? C26 S3 1.805(16) . ? C26 H26A 0.9700 . ? C26 H26B 0.9700 . ? C27 C28 1.53(2) . ? C27 H27A 0.9700 . ? C27 H27B 0.9700 . ? C28 N4 1.38(2) . ? C28 C29 1.40(2) . ? C29 C30 1.35(3) . ? C29 H29 0.9300 . ? C30 C31 1.36(3) . ? C30 H30 0.9300 . ? C31 C32 1.35(2) . ? C31 H31 0.9300 . ? C32 N4 1.359(17) . ? C32 H32 0.9300 . ? N1 Ru1 2.099(13) . y N2 Ru1 2.086(12) . y N3 Ru2 2.112(12) . y N4 Ru2 2.107(12) . y O1 Cl3 1.429(16) . ? O2 Cl3 1.373(13) . ? O3 Cl3 1.34(2) . ? O4 Cl3 1.462(19) . ? O5 Cl4 1.33(2) . ? O6 Cl4 1.35(2) . ? O7 Cl4 1.371(19) . ? O8 Cl4 1.34(2) . ? S1 Ru1 2.257(4) . y S2 Ru1 2.271(4) . y S3 Ru2 2.282(4) . y S4 Ru2 2.264(4) . y Cl1 Ru2 2.456(4) . y Cl1 Ru1 2.477(4) . y Cl2 Ru1 2.477(4) . y Cl2 Ru2 2.490(4) . y 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 C1 C2 123.8(16) . . ? N1 C1 C6 119.5(15) . . ? C2 C1 C6 116.6(16) . . ? C1 C2 C3 116.7(17) . . ? C1 C2 H2 121.6 . . ? C3 C2 H2 121.6 . . ? C4 C3 C2 120.2(17) . . ? C4 C3 H3 119.9 . . ? C2 C3 H3 119.9 . . ? C5 C4 C3 119.2(17) . . ? C5 C4 H4 120.4 . . ? C3 C4 H4 120.4 . . ? C4 C5 N1 126.1(16) . . ? C4 C5 H5 117.0 . . ? N1 C5 H5 117.0 . . ? C7 C6 C1 112.0(14) . . ? C7 C6 H6A 109.2 . . ? C1 C6 H6A 109.2 . . ? C7 C6 H6B 109.2 . . ? C1 C6 H6B 109.2 . . ? H6A C6 H6B 107.9 . . ? C6 C7 S1 112.5(13) . . ? C6 C7 H7A 109.1 . . ? S1 C7 H7A 109.1 . . ? C6 C7 H7B 109.1 . . ? S1 C7 H7B 109.1 . . ? H7A C7 H7B 107.8 . . ? C9 C8 S1 111.0(11) . . ? C9 C8 H8A 109.4 . . ? S1 C8 H8A 109.4 . . ? C9 C8 H8B 109.4 . . ? S1 C8 H8B 109.4 . . ? H8A C8 H8B 108.0 . . ? C8 C9 S2 110.6(13) . . ? C8 C9 H9A 109.5 . . ? S2 C9 H9A 109.5 . . ? C8 C9 H9B 109.5 . . ? S2 C9 H9B 109.5 . . ? H9A C9 H9B 108.1 . . ? C11 C10 S2 110.2(11) . . ? C11 C10 H10A 109.6 . . ? S2 C10 H10A 109.6 . . ? C11 C10 H10B 109.6 . . ? S2 C10 H10B 109.6 . . ? H10A C10 H10B 108.1 . . ? C10 C11 C12 114.1(13) . . ? C10 C11 H11A 108.7 . . ? C12 C11 H11A 108.7 . . ? C10 C11 H11B 108.7 . . ? C12 C11 H11B 108.7 . . ? H11A C11 H11B 107.6 . . ? C13 C12 N2 120.8(15) . . ? C13 C12 C11 120.8(15) . . ? N2 C12 C11 118.3(14) . . ? C12 C13 C14 123.2(17) . . ? C12 C13 H13 118.4 . . ? C14 C13 H13 118.4 . . ? C15 C14 C13 115.4(18) . . ? C15 C14 H14 122.3 . . ? C13 C14 H14 122.3 . . ? C14 C15 C16 121.2(18) . . ? C14 C15 H15 119.4 . . ? C16 C15 H15 119.4 . . ? N2 C16 C15 122.7(16) . . ? N2 C16 H16 118.6 . . ? C15 C16 H16 118.6 . . ? C18 C17 N3 121.9(16) . . ? C18 C17 C22 120.2(16) . . ? N3 C17 C22 117.6(15) . . ? C17 C18 C19 123.7(17) . . ? C17 C18 H18 118.1 . . ? C19 C18 H18 118.1 . . ? C20 C19 C18 116.3(17) . . ? C20 C19 H19 121.8 . . ? C18 C19 H19 121.8 . . ? C19 C20 C21 118.5(16) . . ? C19 C20 H20 120.7 . . ? C21 C20 H20 120.7 . . ? N3 C21 C20 125.1(15) . . ? N3 C21 H21 117.4 . . ? C20 C21 H21 117.4 . . ? C23 C22 C17 110.5(13) . . ? C23 C22 H22A 109.6 . . ? C17 C22 H22A 109.6 . . ? C23 C22 H22B 109.6 . . ? C17 C22 H22B 109.6 . . ? H22A C22 H22B 108.1 . . ? C22 C23 S4 109.5(11) . . ? C22 C23 H23A 109.8 . . ? S4 C23 H23A 109.8 . . ? C22 C23 H23B 109.8 . . ? S4 C23 H23B 109.8 . . ? H23A C23 H23B 108.2 . . ? C25 C24 S4 112.8(16) . . ? C25 C24 H24A 109.0 . . ? S4 C24 H24A 109.0 . . ? C25 C24 H24B 109.0 . . ? S4 C24 H24B 109.0 . . ? H24A C24 H24B 107.8 . . ? C24 C25 S3 109.2(13) . . ? C24 C25 H25A 109.8 . . ? S3 C25 H25A 109.8 . . ? C24 C25 H25B 109.8 . . ? S3 C25 H25B 109.8 . . ? H25A C25 H25B 108.3 . . ? C27 C26 S3 110.4(13) . . ? C27 C26 H26A 109.6 . . ? S3 C26 H26A 109.6 . . ? C27 C26 H26B 109.6 . . ? S3 C26 H26B 109.6 . . ? H26A C26 H26B 108.1 . . ? C28 C27 C26 111.2(14) . . ? C28 C27 H27A 109.4 . . ? C26 C27 H27A 109.4 . . ? C28 C27 H27B 109.4 . . ? C26 C27 H27B 109.4 . . ? H27A C27 H27B 108.0 . . ? N4 C28 C29 120.4(16) . . ? N4 C28 C27 118.1(15) . . ? C29 C28 C27 121.5(18) . . ? C30 C29 C28 122.3(19) . . ? C30 C29 H29 118.8 . . ? C28 C29 H29 118.8 . . ? C29 C30 C31 116.7(17) . . ? C29 C30 H30 121.6 . . ? C31 C30 H30 121.6 . . ? C32 C31 C30 120.5(17) . . ? C32 C31 H31 119.7 . . ? C30 C31 H31 119.7 . . ? C31 C32 N4 125.0(15) . . ? C31 C32 H32 117.5 . . ? N4 C32 H32 117.5 . . ? C1 N1 C5 114.0(14) . . ? C1 N1 Ru1 127.0(11) . . ? C5 N1 Ru1 119.0(10) . . ? C16 N2 C12 116.3(13) . . ? C16 N2 Ru1 117.4(10) . . ? C12 N2 Ru1 126.0(10) . . ? C21 N3 C17 114.3(13) . . ? C21 N3 Ru2 118.4(10) . . ? C17 N3 Ru2 127.3(10) . . ? C32 N4 C28 114.7(13) . . ? C32 N4 Ru2 118.9(10) . . ? C28 N4 Ru2 126.3(10) . . ? C7 S1 C8 99.7(9) . . ? C7 S1 Ru1 109.3(5) . . ? C8 S1 Ru1 106.4(5) . . ? C9 S2 C10 101.9(8) . . ? C9 S2 Ru1 105.4(5) . . ? C10 S2 Ru1 107.9(6) . . ? C26 S3 C25 102.0(10) . . ? C26 S3 Ru2 110.2(5) . . ? C25 S3 Ru2 105.9(6) . . ? C24 S4 C23 100.4(9) . . ? C24 S4 Ru2 105.7(7) . . ? C23 S4 Ru2 110.4(6) . . ? Ru2 Cl1 Ru1 99.70(12) . . y Ru1 Cl2 Ru2 98.78(13) . . y O3 Cl3 O2 114.2(15) . . ? O3 Cl3 O1 108.0(14) . . ? O2 Cl3 O1 108.6(11) . . ? O3 Cl3 O4 106.8(16) . . ? O2 Cl3 O4 110.2(11) . . ? O1 Cl3 O4 108.9(14) . . ? O5 Cl4 O8 111(2) . . ? O5 Cl4 O6 100.6(18) . . ? O8 Cl4 O6 109(2) . . ? O5 Cl4 O7 113.9(17) . . ? O8 Cl4 O7 111.4(18) . . ? O6 Cl4 O7 109.6(17) . . ? N2 Ru1 N1 178.3(4) . . y N2 Ru1 S1 88.2(3) . . y N1 Ru1 S1 93.4(3) . . y N2 Ru1 S2 93.5(4) . . y N1 Ru1 S2 86.0(4) . . y S1 Ru1 S2 88.34(15) . . y N2 Ru1 Cl2 89.0(3) . . y N1 Ru1 Cl2 89.5(3) . . y S1 Ru1 Cl2 174.55(16) . . y S2 Ru1 Cl2 96.48(13) . . y N2 Ru1 Cl1 90.6(4) . . y N1 Ru1 Cl1 89.9(4) . . y S1 Ru1 Cl1 94.72(14) . . y S2 Ru1 Cl1 174.95(14) . . y Cl2 Ru1 Cl1 80.65(12) . . y N4 Ru2 N3 179.5(5) . . y N4 Ru2 S4 86.9(3) . . y N3 Ru2 S4 92.8(3) . . y N4 Ru2 S3 93.4(3) . . y N3 Ru2 S3 86.9(3) . . y S4 Ru2 S3 88.14(16) . . y N4 Ru2 Cl1 90.4(3) . . y N3 Ru2 Cl1 89.9(3) . . y S4 Ru2 Cl1 175.56(14) . . y S3 Ru2 Cl1 95.49(14) . . y N4 Ru2 Cl2 89.1(3) . . y N3 Ru2 Cl2 90.6(3) . . y S4 Ru2 Cl2 95.67(15) . . y S3 Ru2 Cl2 175.53(15) . . y Cl1 Ru2 Cl2 80.80(11) . . y 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 N1 C1 C2 C3 0(3) . . . . ? C6 C1 C2 C3 -176.7(17) . . . . ? C1 C2 C3 C4 0(3) . . . . ? C2 C3 C4 C5 1(3) . . . . ? C3 C4 C5 N1 -1(3) . . . . ? N1 C1 C6 C7 -59(2) . . . . ? C2 C1 C6 C7 118.6(17) . . . . ? C1 C6 C7 S1 77.9(19) . . . . ? S1 C8 C9 S2 48.0(15) . . . . ? S2 C10 C11 C12 83.2(14) . . . . ? C10 C11 C12 C13 122.2(17) . . . . ? C10 C11 C12 N2 -55.5(19) . . . . ? N2 C12 C13 C14 -1(3) . . . . ? C11 C12 C13 C14 -179.0(18) . . . . ? C12 C13 C14 C15 5(3) . . . . ? C13 C14 C15 C16 -3(3) . . . . ? C14 C15 C16 N2 -2(3) . . . . ? N3 C17 C18 C19 0(3) . . . . ? C22 C17 C18 C19 -173.1(18) . . . . ? C17 C18 C19 C20 -1(3) . . . . ? C18 C19 C20 C21 0(3) . . . . ? C19 C20 C21 N3 2(3) . . . . ? C18 C17 C22 C23 112.9(18) . . . . ? N3 C17 C22 C23 -60.4(19) . . . . ? C17 C22 C23 S4 82.5(15) . . . . ? S4 C24 C25 S3 48.2(19) . . . . ? S3 C26 C27 C28 80.7(18) . . . . ? C26 C27 C28 N4 -65(2) . . . . ? C26 C27 C28 C29 115.2(18) . . . . ? N4 C28 C29 C30 4(3) . . . . ? C27 C28 C29 C30 -175.8(19) . . . . ? C28 C29 C30 C31 -4(3) . . . . ? C29 C30 C31 C32 4(3) . . . . ? C30 C31 C32 N4 -4(3) . . . . ? C2 C1 N1 C5 -1(2) . . . . ? C6 C1 N1 C5 176.4(14) . . . . ? C2 C1 N1 Ru1 177.4(12) . . . . ? C6 C1 N1 Ru1 -6(2) . . . . ? C4 C5 N1 C1 1(3) . . . . ? C4 C5 N1 Ru1 -177.3(15) . . . . ? C15 C16 N2 C12 5(2) . . . . ? C15 C16 N2 Ru1 -168.9(12) . . . . ? C13 C12 N2 C16 -4(2) . . . . ? C11 C12 N2 C16 173.9(13) . . . . ? C13 C12 N2 Ru1 169.8(12) . . . . ? C11 C12 N2 Ru1 -12(2) . . . . ? C20 C21 N3 C17 -2(2) . . . . ? C20 C21 N3 Ru2 178.6(12) . . . . ? C18 C17 N3 C21 1(2) . . . . ? C22 C17 N3 C21 174.6(14) . . . . ? C18 C17 N3 Ru2 -179.6(12) . . . . ? C22 C17 N3 Ru2 -6(2) . . . . ? C31 C32 N4 C28 4(2) . . . . ? C31 C32 N4 Ru2 -179.2(13) . . . . ? C29 C28 N4 C32 -3(2) . . . . ? C27 C28 N4 C32 176.5(14) . . . . ? C29 C28 N4 Ru2 179.6(12) . . . . ? C27 C28 N4 Ru2 0(2) . . . . ? C6 C7 S1 C8 -145.3(13) . . . . ? C6 C7 S1 Ru1 -34.0(15) . . . . ? C9 C8 S1 C7 78.6(14) . . . . ? C9 C8 S1 Ru1 -34.9(14) . . . . ? C8 C9 S2 C10 74.6(13) . . . . ? C8 C9 S2 Ru1 -38.0(12) . . . . ? C11 C10 S2 C9 -151.8(10) . . . . ? C11 C10 S2 Ru1 -41.2(10) . . . . ? C27 C26 S3 C25 -145.6(12) . . . . ? C27 C26 S3 Ru2 -33.5(13) . . . . ? C24 C25 S3 C26 80.2(16) . . . . ? C24 C25 S3 Ru2 -35.1(17) . . . . ? C25 C24 S4 C23 77.0(15) . . . . ? C25 C24 S4 Ru2 -37.8(16) . . . . ? C22 C23 S4 C24 -150.4(12) . . . . ? C22 C23 S4 Ru2 -39.2(13) . . . . ? C16 N2 Ru1 N1 139(17) . . . . ? C12 N2 Ru1 N1 -34(18) . . . . ? C16 N2 Ru1 S1 -62.5(10) . . . . ? C12 N2 Ru1 S1 123.9(12) . . . . ? C16 N2 Ru1 S2 -150.8(10) . . . . ? C12 N2 Ru1 S2 35.7(12) . . . . ? C16 N2 Ru1 Cl2 112.8(10) . . . . ? C12 N2 Ru1 Cl2 -60.7(12) . . . . ? C16 N2 Ru1 Cl1 32.2(10) . . . . ? C12 N2 Ru1 Cl1 -141.4(12) . . . . ? C1 N1 Ru1 N2 -167(17) . . . . ? C5 N1 Ru1 N2 11(18) . . . . ? C1 N1 Ru1 S1 35.0(13) . . . . ? C5 N1 Ru1 S1 -147.1(11) . . . . ? C1 N1 Ru1 S2 123.0(13) . . . . ? C5 N1 Ru1 S2 -59.0(11) . . . . ? C1 N1 Ru1 Cl2 -140.4(13) . . . . ? C5 N1 Ru1 Cl2 37.5(11) . . . . ? C1 N1 Ru1 Cl1 -59.8(13) . . . . ? C5 N1 Ru1 Cl1 118.2(11) . . . . ? C7 S1 Ru1 N2 168.8(7) . . . . ? C8 S1 Ru1 N2 -84.4(7) . . . . ? C7 S1 Ru1 N1 -11.9(7) . . . . ? C8 S1 Ru1 N1 95.0(7) . . . . ? C7 S1 Ru1 S2 -97.7(7) . . . . ? C8 S1 Ru1 S2 9.1(7) . . . . ? C7 S1 Ru1 Cl2 110.2(16) . . . . ? C8 S1 Ru1 Cl2 -143.0(15) . . . . ? C7 S1 Ru1 Cl1 78.3(7) . . . . ? C8 S1 Ru1 Cl1 -174.9(7) . . . . ? C9 S2 Ru1 N2 101.3(7) . . . . ? C10 S2 Ru1 N2 -7.0(6) . . . . ? C9 S2 Ru1 N1 -80.3(7) . . . . ? C10 S2 Ru1 N1 171.4(6) . . . . ? C9 S2 Ru1 S1 13.2(6) . . . . ? C10 S2 Ru1 S1 -95.1(5) . . . . ? C9 S2 Ru1 Cl2 -169.4(6) . . . . ? C10 S2 Ru1 Cl2 82.3(5) . . . . ? C9 S2 Ru1 Cl1 -114.3(18) . . . . ? C10 S2 Ru1 Cl1 137.4(17) . . . . ? Ru2 Cl2 Ru1 N2 -92.7(4) . . . . ? Ru2 Cl2 Ru1 N1 88.0(4) . . . . ? Ru2 Cl2 Ru1 S1 -34.1(16) . . . . ? Ru2 Cl2 Ru1 S2 173.93(15) . . . . ? Ru2 Cl2 Ru1 Cl1 -1.88(14) . . . . ? Ru2 Cl1 Ru1 N2 90.8(3) . . . . ? Ru2 Cl1 Ru1 N1 -87.6(3) . . . . ? Ru2 Cl1 Ru1 S1 178.99(16) . . . . ? Ru2 Cl1 Ru1 S2 -53.7(18) . . . . ? Ru2 Cl1 Ru1 Cl2 1.91(14) . . . . ? C32 N4 Ru2 N3 -12(59) . . . . ? C28 N4 Ru2 N3 165(100) . . . . ? C32 N4 Ru2 S4 -56.2(11) . . . . ? C28 N4 Ru2 S4 120.7(12) . . . . ? C32 N4 Ru2 S3 -144.2(11) . . . . ? C28 N4 Ru2 S3 32.7(12) . . . . ? C32 N4 Ru2 Cl1 120.3(11) . . . . ? C28 N4 Ru2 Cl1 -62.8(12) . . . . ? C32 N4 Ru2 Cl2 39.5(11) . . . . ? C28 N4 Ru2 Cl2 -143.6(12) . . . . ? C21 N3 Ru2 N4 170(100) . . . . ? C17 N3 Ru2 N4 -9(59) . . . . ? C21 N3 Ru2 S4 -146.5(11) . . . . ? C17 N3 Ru2 S4 34.5(13) . . . . ? C21 N3 Ru2 S3 -58.5(11) . . . . ? C17 N3 Ru2 S3 122.4(13) . . . . ? C21 N3 Ru2 Cl1 37.0(11) . . . . ? C17 N3 Ru2 Cl1 -142.0(12) . . . . ? C21 N3 Ru2 Cl2 117.8(11) . . . . ? C17 N3 Ru2 Cl2 -61.2(12) . . . . ? C24 S4 Ru2 N4 -81.8(8) . . . . ? C23 S4 Ru2 N4 170.5(7) . . . . ? C24 S4 Ru2 N3 98.5(8) . . . . ? C23 S4 Ru2 N3 -9.2(7) . . . . ? C24 S4 Ru2 S3 11.7(7) . . . . ? C23 S4 Ru2 S3 -96.0(7) . . . . ? C24 S4 Ru2 Cl1 -133(2) . . . . ? C23 S4 Ru2 Cl1 119(2) . . . . ? C24 S4 Ru2 Cl2 -170.6(7) . . . . ? C23 S4 Ru2 Cl2 81.7(7) . . . . ? C26 S3 Ru2 N4 -12.3(7) . . . . ? C25 S3 Ru2 N4 97.3(9) . . . . ? C26 S3 Ru2 N3 168.0(7) . . . . ? C25 S3 Ru2 N3 -82.4(9) . . . . ? C26 S3 Ru2 S4 -99.1(7) . . . . ? C25 S3 Ru2 S4 10.5(8) . . . . ? C26 S3 Ru2 Cl1 78.4(7) . . . . ? C25 S3 Ru2 Cl1 -172.0(8) . . . . ? C26 S3 Ru2 Cl2 112(2) . . . . ? C25 S3 Ru2 Cl2 -138(2) . . . . ? Ru1 Cl1 Ru2 N4 -90.9(3) . . . . ? Ru1 Cl1 Ru2 N3 88.7(3) . . . . ? Ru1 Cl1 Ru2 S4 -40(2) . . . . ? Ru1 Cl1 Ru2 S3 175.58(15) . . . . ? Ru1 Cl1 Ru2 Cl2 -1.90(14) . . . . ? Ru1 Cl2 Ru2 N4 92.4(3) . . . . ? Ru1 Cl2 Ru2 N3 -88.0(3) . . . . ? Ru1 Cl2 Ru2 S4 179.18(16) . . . . ? Ru1 Cl2 Ru2 S3 -32(2) . . . . ? Ru1 Cl2 Ru2 Cl1 1.90(14) . . . . ? _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 25.99 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 1.715 _refine_diff_density_min -2.760 _refine_diff_density_rms 0.207 data_pddpa _database_code_depnum_ccdc_archive 'CCDC 263512' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C26 H31 Cl2 N5 O9 Ru S2' _chemical_formula_weight 793.65 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' 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' O O 0.0106 0.0060 '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 'P 21/N' 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 14.3603(3) _cell_length_b 11.9427(2) _cell_length_c 19.9032(2) _cell_angle_alpha 90.00 _cell_angle_beta 105.2900(10) _cell_angle_gamma 90.00 _cell_volume 3292.59(9) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description NEEDLE _exptl_crystal_colour YELLOW _exptl_crystal_size_max 0.3 _exptl_crystal_size_mid 0.2 _exptl_crystal_size_min 0.2 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.601 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1616 _exptl_absorpt_coefficient_mu 0.822 _exptl_absorpt_correction_type SADABS _exptl_absorpt_correction_T_min 0.7800 _exptl_absorpt_correction_T_max 0.9500 _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 'SIEMENS THREE-CIRCLE DIFFRACTOMETER' _diffrn_measurement_method 'OMEGA SCANS' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% 0 _diffrn_reflns_number 13611 _diffrn_reflns_av_R_equivalents 0.0529 _diffrn_reflns_av_sigmaI/netI 0.0641 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_theta_min 1.57 _diffrn_reflns_theta_max 23.24 _reflns_number_total 4708 _reflns_number_gt 2668 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution ? _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^)+(0.2000P)^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 SHELXL _refine_ls_extinction_coef 0.0025(10) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_number_reflns 4708 _refine_ls_number_parameters 429 _refine_ls_number_restraints 56 _refine_ls_R_factor_all 0.1378 _refine_ls_R_factor_gt 0.0951 _refine_ls_wR_factor_ref 0.3004 _refine_ls_wR_factor_gt 0.2498 _refine_ls_goodness_of_fit_ref 1.093 _refine_ls_restrained_S_all 1.096 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group C1 C 0.7531(7) 0.0693(9) 1.0544(5) 0.072(3) Uani 1 1 d . . . H1 H 0.7095 0.1195 1.0650 0.091(7) Uiso 1 1 calc R . . C2 C 0.7961(8) -0.0090(9) 1.1041(6) 0.075(3) Uani 1 1 d . . . H2 H 0.7834 -0.0088 1.1475 0.091(7) Uiso 1 1 calc R . . C3 C 0.8562(10) -0.0851(10) 1.0893(7) 0.100(4) Uani 1 1 d . . . H3 H 0.8818 -0.1417 1.1208 0.091(7) Uiso 1 1 calc R . . C4 C 0.8795(9) -0.0778(10) 1.0256(6) 0.088(3) Uani 1 1 d . . . H4A H 0.9232 -0.1279 1.0151 0.091(7) Uiso 1 1 calc R . . C5 C 0.8370(8) 0.0051(9) 0.9778(6) 0.075(3) Uani 1 1 d . . . C6 C 0.8670(7) 0.0142(9) 0.9090(6) 0.079(3) Uani 1 1 d . . . H6A H 0.8876 0.0904 0.9043 0.091(7) Uiso 1 1 calc R . . H6B H 0.9223 -0.0341 0.9122 0.091(7) Uiso 1 1 calc R . . C7 C 0.7895(8) -0.0163(10) 0.8429(6) 0.089(3) Uani 1 1 d . . . H7A H 0.7802 -0.0967 0.8425 0.091(7) Uiso 1 1 calc R . . H7B H 0.8139 0.0021 0.8032 0.091(7) Uiso 1 1 calc R . . C8 C 0.5998(9) -0.0630(9) 0.8514(7) 0.088(3) Uani 1 1 d . . . H8A H 0.5404 -0.0681 0.8145 0.091(7) Uiso 1 1 calc R . . H8B H 0.6346 -0.1328 0.8518 0.091(7) Uiso 1 1 calc R . . C9 C 0.5745(9) -0.0521(9) 0.9190(6) 0.093(4) Uani 1 1 d . . . H9A H 0.6270 -0.0819 0.9558 0.091(7) Uiso 1 1 calc R . . H9B H 0.5175 -0.0969 0.9173 0.091(7) Uiso 1 1 calc R . . C10 C 0.4431(8) 0.1250(12) 0.8716(7) 0.102(4) Uani 1 1 d . . . H10A H 0.4032 0.0584 0.8621 0.091(7) Uiso 1 1 calc R . . H10B H 0.4072 0.1812 0.8896 0.091(7) Uiso 1 1 calc R . . C11 C 0.4566(9) 0.1671(12) 0.8034(7) 0.098(4) Uani 1 1 d . . . H11A H 0.3945 0.1680 0.7690 0.091(7) Uiso 1 1 calc R . . H11B H 0.4984 0.1159 0.7872 0.091(7) Uiso 1 1 calc R . . C12 C 0.5008(8) 0.2861(10) 0.8096(6) 0.077(3) Uani 1 1 d . . . C13 C 0.4465(9) 0.3628(15) 0.7701(8) 0.118(5) Uani 1 1 d . . . H13 H 0.3871 0.3432 0.7404 0.091(7) Uiso 1 1 calc R . . C14 C 0.4793(12) 0.4753(14) 0.7733(8) 0.119(5) Uani 1 1 d . . . H14 H 0.4397 0.5318 0.7491 0.091(7) Uiso 1 1 calc R . . C15 C 0.5725(10) 0.4991(9) 0.8136(6) 0.090(4) Uani 1 1 d . . . H15 H 0.5994 0.5703 0.8153 0.091(7) Uiso 1 1 calc R . . C16 C 0.6227(8) 0.4093(9) 0.8511(6) 0.078(3) Uani 1 1 d . . . H16 H 0.6840 0.4232 0.8798 0.091(7) Uiso 1 1 calc R . . C17 C 0.8153(8) 0.2662(10) 0.8315(6) 0.082(3) Uani 1 1 d . . . H17 H 0.7657 0.2402 0.7947 0.091(7) Uiso 1 1 calc R . . C18 C 0.8992(10) 0.3023(10) 0.8190(7) 0.093(4) Uani 1 1 d . . . H18 H 0.9066 0.3026 0.7740 0.091(7) Uiso 1 1 calc R . . C19 C 0.9735(9) 0.3386(11) 0.8748(9) 0.100(4) Uani 1 1 d . . . H19 H 1.0321 0.3599 0.8670 0.091(7) Uiso 1 1 calc R . . C20 C 0.9623(9) 0.3437(10) 0.9397(8) 0.092(4) Uani 1 1 d . . . H20 H 1.0112 0.3710 0.9765 0.091(7) Uiso 1 1 calc R . . C21 C 0.8764(8) 0.3071(8) 0.9499(6) 0.074(3) Uani 1 1 d . . . C22 C 0.7786(11) 0.3390(10) 1.0380(6) 0.089(4) Uani 1 1 d . . . C23 C 0.7887(12) 0.3964(11) 1.0987(8) 0.109(4) Uani 1 1 d . . . H23 H 0.8496 0.4146 1.1267 0.091(7) Uiso 1 1 calc R . . C24 C 0.7087(14) 0.4259(11) 1.1170(8) 0.120(5) Uani 1 1 d . . . H24 H 0.7144 0.4657 1.1580 0.091(7) Uiso 1 1 calc R . . C25 C 0.6194(13) 0.3987(12) 1.0767(9) 0.121(5) Uani 1 1 d . . . H25 H 0.5639 0.4210 1.0888 0.091(7) Uiso 1 1 calc R . . C26 C 0.6142(10) 0.3362(10) 1.0167(7) 0.094(4) Uani 1 1 d . . . H26 H 0.5538 0.3159 0.9887 0.091(7) Uiso 1 1 calc R . . N1 N 0.7714(6) 0.0766(6) 0.9905(4) 0.065(2) Uani 1 1 d . . . N2 N 0.5889(6) 0.3038(7) 0.8489(4) 0.067(2) Uani 1 1 d . . . N3 N 0.8027(6) 0.2677(7) 0.8984(4) 0.068(2) Uani 1 1 d . . . N4 N 0.8625(7) 0.3141(7) 1.0168(5) 0.080(3) Uani 1 1 d . . . H4 H 0.9132 0.3012 1.0502 0.091(7) Uiso 1 1 calc R . . N5 N 0.6928(7) 0.3047(6) 0.9980(5) 0.071(2) Uani 1 1 d . . . S1 S 0.6724(2) 0.0503(2) 0.83063(14) 0.0735(8) Uani 1 1 d . . . S2 S 0.5513(2) 0.0913(2) 0.94013(15) 0.0769(8) Uani 1 1 d . . . Cl1 Cl 0.3449(2) -0.1911(3) 0.75332(19) 0.0903(10) Uani 1 1 d . . . Cl2 Cl 1.166(2) 0.3571(15) 1.1125(10) 0.210(11) Uani 0.50 1 d PU . . Cl2A Cl 1.1212(10) 0.3345(9) 1.1371(6) 0.124(4) Uani 0.50 1 d PU . . O1 O 0.4298(8) -0.2511(9) 0.7730(7) 0.151(4) Uani 1 1 d U . . O2 O 0.3134(12) -0.1581(12) 0.8087(8) 0.176(5) Uani 1 1 d U . . O3 O 0.3674(11) -0.0926(13) 0.7225(9) 0.207(7) Uani 1 1 d U . . O4 O 0.2783(10) -0.2607(18) 0.7145(10) 0.247(9) Uani 1 1 d U . . O5 O 1.0334(15) 0.3903(18) 1.1380(12) 0.130(7) Uani 0.50 1 d PU . . O6 O 1.1947(17) 0.418(2) 1.1648(14) 0.171(8) Uiso 0.62 1 d P . . O6A O 1.222(2) 0.319(2) 1.1767(18) 0.157(10) Uiso 0.47 1 d P . . O6B O 1.1068(14) 0.2732(17) 1.0900(11) 0.201(7) Uiso 0.90 1 d P . . O7 O 1.122(2) 0.255(3) 1.1988(19) 0.209(12) Uiso 0.50 1 d P . . O8 O 1.2237 0.287(7) 1.088(4) 0.28(3) Uiso 0.36 1 d P . . O8A O 1.200(5) 0.412(6) 1.036(4) 0.19(3) Uiso 0.27 1 d P . . O8B O 1.162(2) 0.4390(19) 1.078(2) 0.140(12) Uani 0.37 1 d PU . . O9 O 0.3338(16) 0.313(2) 0.978(2) 0.358(16) Uani 1 1 d DU . . Ru1 Ru 0.68135(6) 0.18620(6) 0.91704(4) 0.0638(5) Uani 1 1 d . . . H9C H 0.285(5) 0.345(7) 0.996(5) 0.057(18) Uiso 1 1 d D . . H9D H 0.392(4) 0.305(7) 1.015(3) 0.057(18) Uiso 1 1 d 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 C1 0.073(6) 0.087(7) 0.056(6) -0.004(5) 0.018(5) -0.012(5) C2 0.090(7) 0.076(7) 0.056(6) 0.005(6) 0.013(6) -0.010(6) C3 0.137(10) 0.085(8) 0.068(8) 0.030(6) 0.010(7) 0.024(8) C4 0.109(9) 0.085(8) 0.073(8) 0.005(6) 0.025(7) 0.026(6) C5 0.082(7) 0.070(6) 0.073(7) -0.004(6) 0.019(6) -0.012(6) C6 0.073(6) 0.066(6) 0.102(9) 0.010(6) 0.029(6) 0.019(5) C7 0.097(8) 0.091(8) 0.085(9) -0.012(7) 0.034(7) 0.001(6) C8 0.103(8) 0.077(7) 0.085(9) -0.018(6) 0.029(7) -0.008(6) C9 0.121(9) 0.091(8) 0.068(8) -0.008(6) 0.029(7) -0.031(7) C10 0.080(8) 0.117(10) 0.112(11) -0.003(8) 0.030(7) -0.017(7) C11 0.088(8) 0.132(11) 0.066(8) -0.003(7) 0.006(7) -0.002(7) C12 0.071(7) 0.099(8) 0.058(7) -0.001(6) 0.012(6) 0.015(6) C13 0.064(7) 0.153(13) 0.113(12) 0.047(10) -0.020(7) -0.005(8) C14 0.118(11) 0.125(12) 0.097(11) 0.030(9) 0.001(9) 0.034(10) C15 0.132(11) 0.067(7) 0.072(8) 0.007(6) 0.029(8) 0.027(7) C16 0.088(7) 0.081(8) 0.064(7) -0.008(6) 0.018(6) 0.005(6) C17 0.084(7) 0.101(8) 0.066(7) 0.026(6) 0.031(6) 0.011(6) C18 0.118(10) 0.101(9) 0.075(9) 0.009(6) 0.052(8) -0.004(7) C19 0.067(7) 0.109(9) 0.121(13) 0.031(9) 0.018(8) 0.001(7) C20 0.083(8) 0.084(8) 0.107(11) 0.024(7) 0.022(7) -0.003(6) C21 0.088(8) 0.062(6) 0.066(8) 0.007(5) 0.007(6) 0.001(5) C22 0.124(11) 0.082(7) 0.052(7) -0.004(6) 0.006(7) -0.003(7) C23 0.130(11) 0.104(10) 0.095(10) -0.022(8) 0.035(9) -0.003(9) C24 0.164(15) 0.096(10) 0.099(11) -0.033(8) 0.032(11) -0.016(10) C25 0.130(12) 0.118(11) 0.133(14) -0.038(10) 0.067(11) -0.014(9) C26 0.101(9) 0.099(9) 0.090(10) -0.006(7) 0.039(8) 0.007(7) N1 0.072(5) 0.069(5) 0.057(5) 0.002(4) 0.023(4) -0.003(4) N2 0.068(5) 0.079(6) 0.056(5) -0.010(4) 0.017(4) -0.001(4) N3 0.076(5) 0.067(5) 0.059(5) 0.011(4) 0.013(4) -0.007(4) N4 0.084(6) 0.087(6) 0.058(6) 0.000(4) 0.000(5) -0.006(5) N5 0.088(6) 0.070(5) 0.056(5) -0.001(4) 0.020(5) -0.008(4) S1 0.0905(18) 0.0753(16) 0.0571(16) -0.0055(13) 0.0236(14) -0.0040(14) S2 0.0863(18) 0.0803(18) 0.0708(18) -0.0038(14) 0.0323(15) -0.0079(13) Cl1 0.090(2) 0.091(2) 0.097(2) -0.0107(17) 0.0359(18) -0.0041(16) Cl2 0.31(2) 0.135(11) 0.119(12) 0.013(9) -0.064(13) -0.060(13) Cl2A 0.182(10) 0.088(6) 0.069(6) -0.028(5) -0.025(6) 0.047(7) O1 0.133(8) 0.118(8) 0.217(13) 0.011(8) 0.075(8) 0.024(7) O2 0.221(13) 0.202(11) 0.130(10) -0.029(9) 0.092(10) 0.039(10) O3 0.208(13) 0.183(12) 0.252(18) 0.105(12) 0.099(12) 0.051(10) O4 0.152(11) 0.326(19) 0.266(19) -0.190(17) 0.059(12) -0.074(13) O5 0.115(13) 0.122(14) 0.133(17) -0.004(12) -0.004(12) 0.032(12) O8B 0.16(2) 0.053(12) 0.19(3) 0.067(16) 0.02(2) 0.002(13) O9 0.27(3) 0.26(2) 0.49(4) 0.08(2) 0.00(2) 0.093(18) Ru1 0.0761(7) 0.0652(6) 0.0514(6) -0.0012(3) 0.0193(5) -0.0005(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 C1 N1 1.367(12) . ? C1 C2 1.383(14) . ? C1 H1 0.9300 . ? C2 C3 1.338(17) . ? C2 H2 0.9300 . ? C3 C4 1.396(17) . ? C3 H3 0.9300 . ? C4 C5 1.398(15) . ? C4 H4A 0.9300 . ? C5 N1 1.344(13) . ? C5 C6 1.545(16) . ? C6 C7 1.525(15) . ? C6 H6A 0.9700 . ? C6 H6B 0.9700 . ? C7 S1 1.817(11) . ? C7 H7A 0.9700 . ? C7 H7B 0.9700 . ? C8 C9 1.488(15) . ? C8 S1 1.822(11) . ? C8 H8A 0.9700 . ? C8 H8B 0.9700 . ? C9 S2 1.815(12) . ? C9 H9A 0.9700 . ? C9 H9B 0.9700 . ? C10 C11 1.507(17) . ? C10 S2 1.822(13) . ? C10 H10A 0.9700 . ? C10 H10B 0.9700 . ? C11 C12 1.548(17) . ? C11 H11A 0.9700 . ? C11 H11B 0.9700 . ? C12 N2 1.316(13) . ? C12 C13 1.320(17) . ? C13 C14 1.42(2) . ? C13 H13 0.9300 . ? C14 C15 1.396(18) . ? C14 H14 0.9300 . ? C15 C16 1.395(15) . ? C15 H15 0.9300 . ? C16 N2 1.346(12) . ? C16 H16 0.9300 . ? C17 C18 1.362(16) . ? C17 N3 1.390(13) . ? C17 H17 0.9300 . ? C18 C19 1.391(19) . ? C18 H18 0.9300 . ? C19 C20 1.344(19) . ? C19 H19 0.9300 . ? C20 C21 1.374(16) . ? C20 H20 0.9300 . ? C21 N3 1.349(13) . ? C21 N4 1.400(15) . ? C22 N5 1.343(15) . ? C22 C23 1.363(17) . ? C22 N4 1.409(16) . ? C23 C24 1.34(2) . ? C23 H23 0.9300 . ? C24 C25 1.36(2) . ? C24 H24 0.9300 . ? C25 C26 1.394(19) . ? C25 H25 0.9300 . ? C26 N5 1.333(15) . ? C26 H26 0.9300 . ? N1 Ru1 2.128(8) . Y N2 Ru1 2.150(9) . Y N3 Ru1 2.112(8) . Y N4 H4 0.8600 . ? N5 Ru1 2.118(8) . Y S1 Ru1 2.344(3) . Y S2 Ru1 2.331(3) . Y Cl1 O4 1.347(13) . ? Cl1 O2 1.355(12) . ? Cl1 O1 1.379(10) . ? Cl1 O3 1.402(14) . ? Cl2 Cl2A 0.94(3) . ? Cl2 O8B 1.19(3) . ? Cl2 O6 1.25(3) . ? Cl2 O6B 1.31(2) . ? Cl2 O8 1.36(6) . ? Cl2 O6A 1.39(4) . ? Cl2 O8A 1.84(8) . ? Cl2 O5 2.13(3) . ? Cl2A O6B 1.16(2) . ? Cl2A O5 1.43(2) . ? Cl2A O6 1.45(3) . ? Cl2A O6A 1.47(3) . ? Cl2A O7 1.55(4) . ? Cl2A O8B 1.91(3) . ? Cl2A O8 2.05(6) . ? O6 O6A 1.24(3) . ? O6 O8B 1.68(4) . ? O6A O7 1.78(4) . ? O6A O8 1.82(8) . ? O6B O8 1.70(3) . ? O8 O8A 1.80(10) . ? O8A O8B 1.16(7) . ? O9 H9C 0.9500(11) . ? O9 H9D 0.9500(12) . ? 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 C1 C2 123.3(10) . . ? N1 C1 H1 118.4 . . ? C2 C1 H1 118.4 . . ? C3 C2 C1 119.6(11) . . ? C3 C2 H2 120.2 . . ? C1 C2 H2 120.2 . . ? C2 C3 C4 118.7(10) . . ? C2 C3 H3 120.6 . . ? C4 C3 H3 120.6 . . ? C3 C4 C5 119.7(11) . . ? C3 C4 H4A 120.2 . . ? C5 C4 H4A 120.2 . . ? N1 C5 C4 121.7(10) . . ? N1 C5 C6 119.7(9) . . ? C4 C5 C6 118.6(10) . . ? C7 C6 C5 116.0(9) . . ? C7 C6 H6A 108.3 . . ? C5 C6 H6A 108.3 . . ? C7 C6 H6B 108.3 . . ? C5 C6 H6B 108.3 . . ? H6A C6 H6B 107.4 . . ? C6 C7 S1 116.7(8) . . ? C6 C7 H7A 108.1 . . ? S1 C7 H7A 108.1 . . ? C6 C7 H7B 108.1 . . ? S1 C7 H7B 108.1 . . ? H7A C7 H7B 107.3 . . ? C9 C8 S1 115.5(8) . . ? C9 C8 H8A 108.4 . . ? S1 C8 H8A 108.4 . . ? C9 C8 H8B 108.4 . . ? S1 C8 H8B 108.4 . . ? H8A C8 H8B 107.5 . . ? C8 C9 S2 113.3(8) . . ? C8 C9 H9A 108.9 . . ? S2 C9 H9A 108.9 . . ? C8 C9 H9B 108.9 . . ? S2 C9 H9B 108.9 . . ? H9A C9 H9B 107.7 . . ? C11 C10 S2 117.5(8) . . ? C11 C10 H10A 107.9 . . ? S2 C10 H10A 107.9 . . ? C11 C10 H10B 107.9 . . ? S2 C10 H10B 107.9 . . ? H10A C10 H10B 107.2 . . ? C10 C11 C12 112.5(11) . . ? C10 C11 H11A 109.1 . . ? C12 C11 H11A 109.1 . . ? C10 C11 H11B 109.1 . . ? C12 C11 H11B 109.1 . . ? H11A C11 H11B 107.8 . . ? N2 C12 C13 124.5(12) . . ? N2 C12 C11 120.3(10) . . ? C13 C12 C11 115.0(12) . . ? C12 C13 C14 119.5(13) . . ? C12 C13 H13 120.2 . . ? C14 C13 H13 120.2 . . ? C15 C14 C13 118.3(12) . . ? C15 C14 H14 120.8 . . ? C13 C14 H14 120.8 . . ? C16 C15 C14 115.6(12) . . ? C16 C15 H15 122.2 . . ? C14 C15 H15 122.2 . . ? N2 C16 C15 124.9(11) . . ? N2 C16 H16 117.6 . . ? C15 C16 H16 117.6 . . ? C18 C17 N3 121.1(12) . . ? C18 C17 H17 119.5 . . ? N3 C17 H17 119.5 . . ? C17 C18 C19 118.8(12) . . ? C17 C18 H18 120.6 . . ? C19 C18 H18 120.6 . . ? C20 C19 C18 121.3(12) . . ? C20 C19 H19 119.3 . . ? C18 C19 H19 119.3 . . ? C19 C20 C21 117.9(13) . . ? C19 C20 H20 121.1 . . ? C21 C20 H20 121.1 . . ? N3 C21 C20 123.6(12) . . ? N3 C21 N4 117.7(10) . . ? C20 C21 N4 118.7(11) . . ? N5 C22 C23 123.1(14) . . ? N5 C22 N4 118.8(10) . . ? C23 C22 N4 118.1(13) . . ? C24 C23 C22 118.3(15) . . ? C24 C23 H23 120.9 . . ? C22 C23 H23 120.9 . . ? C23 C24 C25 121.3(14) . . ? C23 C24 H24 119.3 . . ? C25 C24 H24 119.3 . . ? C24 C25 C26 117.6(14) . . ? C24 C25 H25 121.2 . . ? C26 C25 H25 121.2 . . ? N5 C26 C25 122.1(14) . . ? N5 C26 H26 118.9 . . ? C25 C26 H26 118.9 . . ? C5 N1 C1 116.8(9) . . ? C5 N1 Ru1 126.2(7) . . ? C1 N1 Ru1 116.6(7) . . ? C12 N2 C16 116.8(9) . . ? C12 N2 Ru1 127.3(7) . . ? C16 N2 Ru1 115.7(7) . . ? C21 N3 C17 117.3(9) . . ? C21 N3 Ru1 123.0(7) . . ? C17 N3 Ru1 119.0(7) . . ? C21 N4 C22 130.1(10) . . ? C21 N4 H4 115.0 . . ? C22 N4 H4 115.0 . . ? C26 N5 C22 117.4(11) . . ? C26 N5 Ru1 120.0(8) . . ? C22 N5 Ru1 122.0(8) . . ? C7 S1 C8 102.1(6) . . ? C7 S1 Ru1 109.6(4) . . ? C8 S1 Ru1 105.8(4) . . ? C9 S2 C10 102.0(7) . . ? C9 S2 Ru1 102.0(4) . . ? C10 S2 Ru1 108.3(4) . . ? O4 Cl1 O2 107.9(10) . . ? O4 Cl1 O1 106.4(10) . . ? O2 Cl1 O1 112.3(9) . . ? O4 Cl1 O3 118.5(14) . . ? O2 Cl1 O3 106.1(10) . . ? O1 Cl1 O3 105.8(8) . . ? Cl2A Cl2 O8B 127(4) . . ? Cl2A Cl2 O6 82(2) . . ? O8B Cl2 O6 87(2) . . ? Cl2A Cl2 O6B 59.5(16) . . ? O8B Cl2 O6B 120(2) . . ? O6 Cl2 O6B 141(3) . . ? Cl2A Cl2 O8 125(4) . . ? O8B Cl2 O8 104(5) . . ? O6 Cl2 O8 124(4) . . ? O6B Cl2 O8 79(2) . . ? Cl2A Cl2 O6A 74.9(19) . . ? O8B Cl2 O6A 136(2) . . ? O6 Cl2 O6A 55.8(14) . . ? O6B Cl2 O6A 103.4(19) . . ? O8 Cl2 O6A 83(4) . . ? Cl2A Cl2 O8A 154(3) . . ? O8B Cl2 O8A 38(3) . . ? O6 Cl2 O8A 112(3) . . ? O6B Cl2 O8A 106(3) . . ? O8 Cl2 O8A 66(4) . . ? O6A Cl2 O8A 131(3) . . ? Cl2A Cl2 O5 32.6(17) . . ? O8B Cl2 O5 95(2) . . ? O6 Cl2 O5 79(2) . . ? O6B Cl2 O5 71.7(18) . . ? O8 Cl2 O5 150(3) . . ? O6A Cl2 O5 100(2) . . ? O8A Cl2 O5 126(2) . . ? Cl2 Cl2A O6B 76.3(16) . . ? Cl2 Cl2A O5 127(2) . . ? O6B Cl2A O5 109.4(16) . . ? Cl2 Cl2A O6 58.3(19) . . ? O6B Cl2A O6 134(2) . . ? O5 Cl2A O6 103.4(14) . . ? Cl2 Cl2A O6A 67(2) . . ? O6B Cl2A O6A 107.3(17) . . ? O5 Cl2A O6A 143.1(17) . . ? O6 Cl2A O6A 50.5(12) . . ? Cl2 Cl2A O7 136(2) . . ? O6B Cl2A O7 102.5(18) . . ? O5 Cl2A O7 95.8(19) . . ? O6 Cl2A O7 105.3(17) . . ? O6A Cl2A O7 72.2(17) . . ? Cl2 Cl2A O8B 29.6(19) . . ? O6B Cl2A O8B 86.2(17) . . ? O5 Cl2A O8B 96.9(14) . . ? O6 Cl2A O8B 58.1(15) . . ? O6A Cl2A O8B 89.3(16) . . ? O7 Cl2A O8B 161.2(18) . . ? Cl2 Cl2A O8 33(2) . . ? O6B Cl2A O8 56(2) . . ? O5 Cl2A O8 152(2) . . ? O6 Cl2A O8 80(2) . . ? O6A Cl2A O8 59.4(19) . . ? O7 Cl2A O8 111(2) . . ? O8B Cl2A O8 61(2) . . ? Cl2A O5 Cl2 20.8(8) . . ? O6A O6 Cl2 68(2) . . ? O6A O6 Cl2A 65.4(19) . . ? Cl2 O6 Cl2A 40.0(14) . . ? O6A O6 O8B 109(3) . . ? Cl2 O6 O8B 44.8(14) . . ? Cl2A O6 O8B 74.8(16) . . ? O6 O6A Cl2 56(2) . . ? O6 O6A Cl2A 64(2) . . ? Cl2 O6A Cl2A 38.4(14) . . ? O6 O6A O7 103(3) . . ? Cl2 O6A O7 93(2) . . ? Cl2A O6A O7 56.0(16) . . ? O6 O6A O8 96(3) . . ? Cl2 O6A O8 48(2) . . ? Cl2A O6A O8 76.5(16) . . ? O7 O6A O8 112(2) . . ? Cl2A O6B Cl2 44.3(14) . . ? Cl2A O6B O8 89(3) . . ? Cl2 O6B O8 52(3) . . ? Cl2A O7 O6A 51.8(16) . . ? Cl2 O8 O6B 49.3(14) . . ? Cl2 O8 O8A 70(4) . . ? O6B O8 O8A 93(3) . . ? Cl2 O8 O6A 50(3) . . ? O6B O8 O6A 74(3) . . ? O8A O8 O6A 110(5) . . ? Cl2 O8 Cl2A 22.1(15) . . ? O6B O8 Cl2A 34.6(14) . . ? O8A O8 Cl2A 90(4) . . ? O6A O8 Cl2A 44.0(19) . . ? O8B O8A O8 82(5) . . ? O8B O8A Cl2 39(3) . . ? O8 O8A Cl2 44(3) . . ? O8A O8B Cl2 103(5) . . ? O8A O8B O6 130(4) . . ? Cl2 O8B O6 47.8(17) . . ? O8A O8B Cl2A 123(4) . . ? Cl2 O8B Cl2A 23.1(18) . . ? O6 O8B Cl2A 47.1(13) . . ? H9C O9 H9D 110(10) . . ? N3 Ru1 N5 85.6(3) . . Y N3 Ru1 N1 91.4(3) . . Y N5 Ru1 N1 88.7(3) . . Y N3 Ru1 N2 89.4(3) . . Y N5 Ru1 N2 87.4(3) . . Y N1 Ru1 N2 175.9(3) . . Y N3 Ru1 S2 177.9(2) . . Y N5 Ru1 S2 94.6(2) . . Y N1 Ru1 S2 86.5(2) . . Y N2 Ru1 S2 92.8(2) . . Y N3 Ru1 S1 94.5(2) . . Y N5 Ru1 S1 177.8(2) . . Y N1 Ru1 S1 89.1(2) . . Y N2 Ru1 S1 94.9(2) . . Y S2 Ru1 S1 85.20(10) . . Y 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 N1 C1 C2 C3 -2.6(16) . . . . ? C1 C2 C3 C4 4.9(19) . . . . ? C2 C3 C4 C5 -3(2) . . . . ? C3 C4 C5 N1 -2.1(18) . . . . ? C3 C4 C5 C6 177.7(11) . . . . ? N1 C5 C6 C7 -68.1(13) . . . . ? C4 C5 C6 C7 112.0(11) . . . . ? C5 C6 C7 S1 50.4(13) . . . . ? S1 C8 C9 S2 36.3(13) . . . . ? S2 C10 C11 C12 -69.7(14) . . . . ? C10 C11 C12 N2 64.5(14) . . . . ? C10 C11 C12 C13 -119.3(14) . . . . ? N2 C12 C13 C14 -6(2) . . . . ? C11 C12 C13 C14 178.3(13) . . . . ? C12 C13 C14 C15 6(2) . . . . ? C13 C14 C15 C16 -4.2(19) . . . . ? C14 C15 C16 N2 2.4(17) . . . . ? N3 C17 C18 C19 1.4(18) . . . . ? C17 C18 C19 C20 -3(2) . . . . ? C18 C19 C20 C21 2.8(19) . . . . ? C19 C20 C21 N3 -0.7(17) . . . . ? C19 C20 C21 N4 -178.6(10) . . . . ? N5 C22 C23 C24 -4(2) . . . . ? N4 C22 C23 C24 176.2(13) . . . . ? C22 C23 C24 C25 1(2) . . . . ? C23 C24 C25 C26 2(2) . . . . ? C24 C25 C26 N5 -1(2) . . . . ? C4 C5 N1 C1 4.4(14) . . . . ? C6 C5 N1 C1 -175.5(9) . . . . ? C4 C5 N1 Ru1 -167.8(8) . . . . ? C6 C5 N1 Ru1 12.3(13) . . . . ? C2 C1 N1 C5 -2.1(14) . . . . ? C2 C1 N1 Ru1 170.9(8) . . . . ? C13 C12 N2 C16 3.6(17) . . . . ? C11 C12 N2 C16 179.4(10) . . . . ? C13 C12 N2 Ru1 178.1(11) . . . . ? C11 C12 N2 Ru1 -6.1(14) . . . . ? C15 C16 N2 C12 -1.9(15) . . . . ? C15 C16 N2 Ru1 -177.1(9) . . . . ? C20 C21 N3 C17 -1.0(15) . . . . ? N4 C21 N3 C17 176.9(9) . . . . ? C20 C21 N3 Ru1 169.0(8) . . . . ? N4 C21 N3 Ru1 -13.1(12) . . . . ? C18 C17 N3 C21 0.6(15) . . . . ? C18 C17 N3 Ru1 -169.9(9) . . . . ? N3 C21 N4 C22 -34.4(15) . . . . ? C20 C21 N4 C22 143.6(12) . . . . ? N5 C22 N4 C21 34.2(17) . . . . ? C23 C22 N4 C21 -146.3(12) . . . . ? C25 C26 N5 C22 -2.4(18) . . . . ? C25 C26 N5 Ru1 168.9(11) . . . . ? C23 C22 N5 C26 5.1(17) . . . . ? N4 C22 N5 C26 -175.4(10) . . . . ? C23 C22 N5 Ru1 -166.1(10) . . . . ? N4 C22 N5 Ru1 13.4(14) . . . . ? C6 C7 S1 C8 -104.4(10) . . . . ? C6 C7 S1 Ru1 7.3(10) . . . . ? C9 C8 S1 C7 107.4(10) . . . . ? C9 C8 S1 Ru1 -7.1(11) . . . . ? C8 C9 S2 C10 65.3(10) . . . . ? C8 C9 S2 Ru1 -46.6(10) . . . . ? C11 C10 S2 C9 -85.8(12) . . . . ? C11 C10 S2 Ru1 21.4(12) . . . . ? O8B Cl2 Cl2A O6B 107(3) . . . . ? O6 Cl2 Cl2A O6B -172.7(19) . . . . ? O8 Cl2 Cl2A O6B -47(4) . . . . ? O6A Cl2 Cl2A O6B -116.0(18) . . . . ? O8A Cl2 Cl2A O6B 62(7) . . . . ? O5 Cl2 Cl2A O6B 104(2) . . . . ? O8B Cl2 Cl2A O5 3(4) . . . . ? O6 Cl2 Cl2A O5 83(2) . . . . ? O6B Cl2 Cl2A O5 -104(2) . . . . ? O8 Cl2 Cl2A O5 -151(4) . . . . ? O6A Cl2 Cl2A O5 140(2) . . . . ? O8A Cl2 Cl2A O5 -42(8) . . . . ? O8B Cl2 Cl2A O6 -80(3) . . . . ? O6B Cl2 Cl2A O6 172.7(19) . . . . ? O8 Cl2 Cl2A O6 126(4) . . . . ? O6A Cl2 Cl2A O6 56.7(14) . . . . ? O8A Cl2 Cl2A O6 -125(7) . . . . ? O5 Cl2 Cl2A O6 -83(2) . . . . ? O8B Cl2 Cl2A O6A -137(4) . . . . ? O6 Cl2 Cl2A O6A -56.7(14) . . . . ? O6B Cl2 Cl2A O6A 116.0(18) . . . . ? O8 Cl2 Cl2A O6A 69(4) . . . . ? O8A Cl2 Cl2A O6A 178(7) . . . . ? O5 Cl2 Cl2A O6A -140(2) . . . . ? O8B Cl2 Cl2A O7 -159(3) . . . . ? O6 Cl2 Cl2A O7 -79(3) . . . . ? O6B Cl2 Cl2A O7 94(3) . . . . ? O8 Cl2 Cl2A O7 47(5) . . . . ? O6A Cl2 Cl2A O7 -22(3) . . . . ? O8A Cl2 Cl2A O7 156(6) . . . . ? O5 Cl2 Cl2A O7 -162(4) . . . . ? O6 Cl2 Cl2A O8B 80(3) . . . . ? O6B Cl2 Cl2A O8B -107(3) . . . . ? O8 Cl2 Cl2A O8B -154(5) . . . . ? O6A Cl2 Cl2A O8B 137(4) . . . . ? O8A Cl2 Cl2A O8B -45(6) . . . . ? O5 Cl2 Cl2A O8B -3(4) . . . . ? O8B Cl2 Cl2A O8 154(5) . . . . ? O6 Cl2 Cl2A O8 -126(4) . . . . ? O6B Cl2 Cl2A O8 47(4) . . . . ? O6A Cl2 Cl2A O8 -69(4) . . . . ? O8A Cl2 Cl2A O8 109(7) . . . . ? O5 Cl2 Cl2A O8 151(4) . . . . ? O6B Cl2A O5 Cl2 -87(2) . . . . ? O6 Cl2A O5 Cl2 60(2) . . . . ? O6A Cl2A O5 Cl2 100(4) . . . . ? O7 Cl2A O5 Cl2 167(3) . . . . ? O8B Cl2A O5 Cl2 1(2) . . . . ? O8 Cl2A O5 Cl2 -34(5) . . . . ? O8B Cl2 O5 Cl2A -178(4) . . . . ? O6 Cl2 O5 Cl2A -91(3) . . . . ? O6B Cl2 O5 Cl2A 62(2) . . . . ? O8 Cl2 O5 Cl2A 54(7) . . . . ? O6A Cl2 O5 Cl2A -39(2) . . . . ? O8A Cl2 O5 Cl2A 159(4) . . . . ? Cl2A Cl2 O6 O6A 77(2) . . . . ? O8B Cl2 O6 O6A -154(3) . . . . ? O6B Cl2 O6 O6A 67(4) . . . . ? O8 Cl2 O6 O6A -50(5) . . . . ? O8A Cl2 O6 O6A -125(3) . . . . ? O5 Cl2 O6 O6A 110(2) . . . . ? O8B Cl2 O6 Cl2A 128(3) . . . . ? O6B Cl2 O6 Cl2A -10(3) . . . . ? O8 Cl2 O6 Cl2A -127(5) . . . . ? O6A Cl2 O6 Cl2A -77(2) . . . . ? O8A Cl2 O6 Cl2A 157(4) . . . . ? O5 Cl2 O6 Cl2A 33.0(16) . . . . ? Cl2A Cl2 O6 O8B -128(3) . . . . ? O6B Cl2 O6 O8B -138(5) . . . . ? O8 Cl2 O6 O8B 105(5) . . . . ? O6A Cl2 O6 O8B 154(3) . . . . ? O8A Cl2 O6 O8B 29(3) . . . . ? O5 Cl2 O6 O8B -95(2) . . . . ? Cl2 Cl2A O6 O6A -85(3) . . . . ? O6B Cl2A O6 O6A -75(3) . . . . ? O5 Cl2A O6 O6A 150(2) . . . . ? O7 Cl2A O6 O6A 50(2) . . . . ? O8B Cl2A O6 O6A -120(2) . . . . ? O8 Cl2A O6 O6A -58(3) . . . . ? O6B Cl2A O6 Cl2 10(3) . . . . ? O5 Cl2A O6 Cl2 -125(2) . . . . ? O6A Cl2A O6 Cl2 85(3) . . . . ? O7 Cl2A O6 Cl2 135(3) . . . . ? O8B Cl2A O6 Cl2 -35(2) . . . . ? O8 Cl2A O6 Cl2 26(3) . . . . ? Cl2 Cl2A O6 O8B 35(2) . . . . ? O6B Cl2A O6 O8B 45(3) . . . . ? O5 Cl2A O6 O8B -89.9(18) . . . . ? O6A Cl2A O6 O8B 120(2) . . . . ? O7 Cl2A O6 O8B 170.1(19) . . . . ? O8 Cl2A O6 O8B 61(2) . . . . ? Cl2A O6 O6A Cl2 43.7(15) . . . . ? O8B O6 O6A Cl2 -19(2) . . . . ? Cl2 O6 O6A Cl2A -43.7(15) . . . . ? O8B O6 O6A Cl2A -62(2) . . . . ? Cl2 O6 O6A O7 -85(3) . . . . ? Cl2A O6 O6A O7 -41.6(19) . . . . ? O8B O6 O6A O7 -104(3) . . . . ? Cl2 O6 O6A O8 28(2) . . . . ? Cl2A O6 O6A O8 72.0(16) . . . . ? O8B O6 O6A O8 10(3) . . . . ? Cl2A Cl2 O6A O6 -90(3) . . . . ? O8B Cl2 O6A O6 38(5) . . . . ? O6B Cl2 O6A O6 -143(3) . . . . ? O8 Cl2 O6A O6 140(4) . . . . ? O8A Cl2 O6A O6 91(4) . . . . ? O5 Cl2 O6A O6 -69(2) . . . . ? O8B Cl2 O6A Cl2A 129(6) . . . . ? O6 Cl2 O6A Cl2A 90(3) . . . . ? O6B Cl2 O6A Cl2A -52.7(17) . . . . ? O8 Cl2 O6A Cl2A -129(3) . . . . ? O8A Cl2 O6A Cl2A -179(4) . . . . ? O5 Cl2 O6A Cl2A 20.7(13) . . . . ? Cl2A Cl2 O6A O7 13(2) . . . . ? O8B Cl2 O6A O7 142(5) . . . . ? O6 Cl2 O6A O7 103(3) . . . . ? O6B Cl2 O6A O7 -40(3) . . . . ? O8 Cl2 O6A O7 -116(3) . . . . ? O8A Cl2 O6A O7 -166(3) . . . . ? O5 Cl2 O6A O7 33.8(18) . . . . ? Cl2A Cl2 O6A O8 129(3) . . . . ? O8B Cl2 O6A O8 -102(6) . . . . ? O6 Cl2 O6A O8 -140(4) . . . . ? O6B Cl2 O6A O8 77(3) . . . . ? O8A Cl2 O6A O8 -49(4) . . . . ? O5 Cl2 O6A O8 150(3) . . . . ? Cl2 Cl2A O6A O6 67(2) . . . . ? O6B Cl2A O6A O6 133(2) . . . . ? O5 Cl2A O6A O6 -53(4) . . . . ? O7 Cl2A O6A O6 -129(2) . . . . ? O8B Cl2A O6A O6 48(2) . . . . ? O8 Cl2A O6A O6 103(3) . . . . ? O6B Cl2A O6A Cl2 66(2) . . . . ? O5 Cl2A O6A Cl2 -120(4) . . . . ? O6 Cl2A O6A Cl2 -67(2) . . . . ? O7 Cl2A O6A Cl2 164(2) . . . . ? O8B Cl2A O6A Cl2 -20(2) . . . . ? O8 Cl2A O6A Cl2 36(3) . . . . ? Cl2 Cl2A O6A O7 -164(2) . . . . ? O6B Cl2A O6A O7 -98(2) . . . . ? O5 Cl2A O6A O7 75(3) . . . . ? O6 Cl2A O6A O7 129(2) . . . . ? O8B Cl2A O6A O7 176.2(19) . . . . ? O8 Cl2A O6A O7 -128(3) . . . . ? Cl2 Cl2A O6A O8 -36(3) . . . . ? O6B Cl2A O6A O8 30(3) . . . . ? O5 Cl2A O6A O8 -156(4) . . . . ? O6 Cl2A O6A O8 -103(3) . . . . ? O7 Cl2A O6A O8 128(3) . . . . ? O8B Cl2A O6A O8 -56(3) . . . . ? O5 Cl2A O6B Cl2 124(2) . . . . ? O6 Cl2A O6B Cl2 -9(2) . . . . ? O6A Cl2A O6B Cl2 -60(2) . . . . ? O7 Cl2A O6B Cl2 -135(2) . . . . ? O8B Cl2A O6B Cl2 28.3(18) . . . . ? O8 Cl2A O6B Cl2 -28(3) . . . . ? Cl2 Cl2A O6B O8 28(3) . . . . ? O5 Cl2A O6B O8 153(3) . . . . ? O6 Cl2A O6B O8 20(4) . . . . ? O6A Cl2A O6B O8 -31(3) . . . . ? O7 Cl2A O6B O8 -106(3) . . . . ? O8B Cl2A O6B O8 57(3) . . . . ? O8B Cl2 O6B Cl2A -118(4) . . . . ? O6 Cl2 O6B Cl2A 11(3) . . . . ? O8 Cl2 O6B Cl2A 143(4) . . . . ? O6A Cl2 O6B Cl2A 63(2) . . . . ? O8A Cl2 O6B Cl2A -156(3) . . . . ? O5 Cl2 O6B Cl2A -33.4(15) . . . . ? Cl2A Cl2 O6B O8 -143(4) . . . . ? O8B Cl2 O6B O8 99(5) . . . . ? O6 Cl2 O6B O8 -131(5) . . . . ? O6A Cl2 O6B O8 -80(4) . . . . ? O8A Cl2 O6B O8 61(4) . . . . ? O5 Cl2 O6B O8 -176(4) . . . . ? Cl2 Cl2A O7 O6A 21(3) . . . . ? O6B Cl2A O7 O6A 104.4(19) . . . . ? O5 Cl2A O7 O6A -144.2(17) . . . . ? O6 Cl2A O7 O6A -38.6(17) . . . . ? O8B Cl2A O7 O6A -12(6) . . . . ? O8 Cl2A O7 O6A 46(2) . . . . ? O6 O6A O7 Cl2A 46(2) . . . . ? Cl2 O6A O7 Cl2A -9.8(15) . . . . ? O8 O6A O7 Cl2A -55(3) . . . . ? Cl2A Cl2 O8 O6B 40(3) . . . . ? O8B Cl2 O8 O6B -119(2) . . . . ? O6 Cl2 O8 O6B 145(3) . . . . ? O6A Cl2 O8 O6B 105(2) . . . . ? O8A Cl2 O8 O6B -113(3) . . . . ? O5 Cl2 O8 O6B 8(7) . . . . ? Cl2A Cl2 O8 O8A 153(4) . . . . ? O8B Cl2 O8 O8A -6(4) . . . . ? O6 Cl2 O8 O8A -102(4) . . . . ? O6B Cl2 O8 O8A 113(3) . . . . ? O6A Cl2 O8 O8A -141(3) . . . . ? O5 Cl2 O8 O8A 121(6) . . . . ? Cl2A Cl2 O8 O6A -66(3) . . . . ? O8B Cl2 O8 O6A 136(3) . . . . ? O6 Cl2 O8 O6A 40(3) . . . . ? O6B Cl2 O8 O6A -105(2) . . . . ? O8A Cl2 O8 O6A 141(3) . . . . ? O5 Cl2 O8 O6A -98(6) . . . . ? O8B Cl2 O8 Cl2A -159(5) . . . . ? O6 Cl2 O8 Cl2A 105(5) . . . . ? O6B Cl2 O8 Cl2A -40(3) . . . . ? O6A Cl2 O8 Cl2A 66(3) . . . . ? O8A Cl2 O8 Cl2A -153(4) . . . . ? O5 Cl2 O8 Cl2A -32(5) . . . . ? Cl2A O6B O8 Cl2 -25(3) . . . . ? Cl2A O6B O8 O8A -85(4) . . . . ? Cl2 O6B O8 O8A -60(4) . . . . ? Cl2A O6B O8 O6A 25(2) . . . . ? Cl2 O6B O8 O6A 50(2) . . . . ? Cl2 O6B O8 Cl2A 25(3) . . . . ? O6 O6A O8 Cl2 -32(3) . . . . ? Cl2A O6A O8 Cl2 29.5(19) . . . . ? O7 O6A O8 Cl2 74(4) . . . . ? O6 O6A O8 O6B -82(3) . . . . ? Cl2 O6A O8 O6B -49.5(13) . . . . ? Cl2A O6A O8 O6B -19.9(19) . . . . ? O7 O6A O8 O6B 25(4) . . . . ? O6 O6A O8 O8A 6(3) . . . . ? Cl2 O6A O8 O8A 39(3) . . . . ? Cl2A O6A O8 O8A 68(3) . . . . ? O7 O6A O8 O8A 113(3) . . . . ? O6 O6A O8 Cl2A -62(2) . . . . ? Cl2 O6A O8 Cl2A -29.5(19) . . . . ? O7 O6A O8 Cl2A 45(2) . . . . ? O6B Cl2A O8 Cl2 121(5) . . . . ? O5 Cl2A O8 Cl2 56(6) . . . . ? O6 Cl2A O8 Cl2 -44(4) . . . . ? O6A Cl2A O8 Cl2 -94(4) . . . . ? O7 Cl2A O8 Cl2 -147(4) . . . . ? O8B Cl2A O8 Cl2 15(3) . . . . ? Cl2 Cl2A O8 O6B -121(5) . . . . ? O5 Cl2A O8 O6B -66(6) . . . . ? O6 Cl2A O8 O6B -166(3) . . . . ? O6A Cl2A O8 O6B 145(3) . . . . ? O7 Cl2A O8 O6B 92(3) . . . . ? O8B Cl2A O8 O6B -107(3) . . . . ? Cl2 Cl2A O8 O8A -25(4) . . . . ? O6B Cl2A O8 O8A 96(3) . . . . ? O5 Cl2A O8 O8A 30(7) . . . . ? O6 Cl2A O8 O8A -69(3) . . . . ? O6A Cl2A O8 O8A -119(4) . . . . ? O7 Cl2A O8 O8A -172(3) . . . . ? O8B Cl2A O8 O8A -11(3) . . . . ? Cl2 Cl2A O8 O6A 94(4) . . . . ? O6B Cl2A O8 O6A -145(3) . . . . ? O5 Cl2A O8 O6A 150(4) . . . . ? O6 Cl2A O8 O6A 49.6(18) . . . . ? O7 Cl2A O8 O6A -53(3) . . . . ? O8B Cl2A O8 O6A 109(2) . . . . ? Cl2 O8 O8A O8B 6(4) . . . . ? O6B O8 O8A O8B 50(5) . . . . ? O6A O8 O8A O8B -25(5) . . . . ? Cl2A O8 O8A O8B 15(4) . . . . ? O6B O8 O8A Cl2 44.2(19) . . . . ? O6A O8 O8A Cl2 -30(2) . . . . ? Cl2A O8 O8A Cl2 9.8(13) . . . . ? Cl2A Cl2 O8A O8B 67(9) . . . . ? O6 Cl2 O8A O8B -53(5) . . . . ? O6B Cl2 O8A O8B 119(5) . . . . ? O8 Cl2 O8A O8B -171(6) . . . . ? O6A Cl2 O8A O8B -116(5) . . . . ? O5 Cl2 O8A O8B 40(5) . . . . ? Cl2A Cl2 O8A O8 -122(7) . . . . ? O8B Cl2 O8A O8 171(6) . . . . ? O6 Cl2 O8A O8 119(4) . . . . ? O6B Cl2 O8A O8 -70(3) . . . . ? O6A Cl2 O8A O8 55(4) . . . . ? O5 Cl2 O8A O8 -149(3) . . . . ? O8 O8A O8B Cl2 -6(4) . . . . ? O8 O8A O8B O6 39(5) . . . . ? Cl2 O8A O8B O6 45(3) . . . . ? O8 O8A O8B Cl2A -20(5) . . . . ? Cl2 O8A O8B Cl2A -14(2) . . . . ? Cl2A Cl2 O8B O8A -150(4) . . . . ? O6 Cl2 O8B O8A 133(5) . . . . ? O6B Cl2 O8B O8A -77(5) . . . . ? O8 Cl2 O8B O8A 8(5) . . . . ? O6A Cl2 O8B O8A 102(6) . . . . ? O5 Cl2 O8B O8A -148(4) . . . . ? Cl2A Cl2 O8B O6 78(3) . . . . ? O6B Cl2 O8B O6 151(4) . . . . ? O8 Cl2 O8B O6 -124(4) . . . . ? O6A Cl2 O8B O6 -31(4) . . . . ? O8A Cl2 O8B O6 -133(5) . . . . ? O5 Cl2 O8B O6 79(2) . . . . ? O6 Cl2 O8B Cl2A -78(3) . . . . ? O6B Cl2 O8B Cl2A 73(3) . . . . ? O8 Cl2 O8B Cl2A 158(4) . . . . ? O6A Cl2 O8B Cl2A -109(6) . . . . ? O8A Cl2 O8B Cl2A 150(4) . . . . ? O5 Cl2 O8B Cl2A 1(2) . . . . ? O6A O6 O8B O8A -44(6) . . . . ? Cl2 O6 O8B O8A -69(6) . . . . ? Cl2A O6 O8B O8A -101(5) . . . . ? O6A O6 O8B Cl2 25(3) . . . . ? Cl2A O6 O8B Cl2 -32(2) . . . . ? O6A O6 O8B Cl2A 57(2) . . . . ? Cl2 O6 O8B Cl2A 32(2) . . . . ? Cl2 Cl2A O8B O8A 36(5) . . . . ? O6B Cl2A O8B O8A -33(5) . . . . ? O5 Cl2A O8B O8A -142(5) . . . . ? O6 Cl2A O8B O8A 117(5) . . . . ? O6A Cl2A O8B O8A 74(5) . . . . ? O7 Cl2A O8B O8A 86(8) . . . . ? O8 Cl2A O8B O8A 20(5) . . . . ? O6B Cl2A O8B Cl2 -69(3) . . . . ? O5 Cl2A O8B Cl2 -178(4) . . . . ? O6 Cl2A O8B Cl2 81(3) . . . . ? O6A Cl2A O8B Cl2 39(3) . . . . ? O7 Cl2A O8B Cl2 50(7) . . . . ? O8 Cl2A O8B Cl2 -16(3) . . . . ? Cl2 Cl2A O8B O6 -81(3) . . . . ? O6B Cl2A O8B O6 -149.4(19) . . . . ? O5 Cl2A O8B O6 101.4(16) . . . . ? O6A Cl2A O8B O6 -42.1(16) . . . . ? O7 Cl2A O8B O6 -31(6) . . . . ? O8 Cl2A O8B O6 -97(2) . . . . ? C21 N3 Ru1 N5 38.2(8) . . . . ? C17 N3 Ru1 N5 -152.0(8) . . . . ? C21 N3 Ru1 N1 -50.4(8) . . . . ? C17 N3 Ru1 N1 119.4(8) . . . . ? C21 N3 Ru1 N2 125.6(8) . . . . ? C17 N3 Ru1 N2 -64.6(8) . . . . ? C21 N3 Ru1 S2 -58(7) . . . . ? C17 N3 Ru1 S2 112(6) . . . . ? C21 N3 Ru1 S1 -139.6(7) . . . . ? C17 N3 Ru1 S1 30.2(7) . . . . ? C26 N5 Ru1 N3 151.1(9) . . . . ? C22 N5 Ru1 N3 -38.0(8) . . . . ? C26 N5 Ru1 N1 -117.4(9) . . . . ? C22 N5 Ru1 N1 53.5(8) . . . . ? C26 N5 Ru1 N2 61.5(9) . . . . ? C22 N5 Ru1 N2 -127.6(8) . . . . ? C26 N5 Ru1 S2 -31.1(9) . . . . ? C22 N5 Ru1 S2 139.9(8) . . . . ? C26 N5 Ru1 S1 -116(6) . . . . ? C22 N5 Ru1 S1 55(7) . . . . ? C5 N1 Ru1 N3 -59.7(8) . . . . ? C1 N1 Ru1 N3 128.1(7) . . . . ? C5 N1 Ru1 N5 -145.3(8) . . . . ? C1 N1 Ru1 N5 42.5(7) . . . . ? C5 N1 Ru1 N2 -161(4) . . . . ? C1 N1 Ru1 N2 27(4) . . . . ? C5 N1 Ru1 S2 120.0(8) . . . . ? C1 N1 Ru1 S2 -52.2(6) . . . . ? C5 N1 Ru1 S1 34.7(8) . . . . ? C1 N1 Ru1 S1 -137.5(6) . . . . ? C12 N2 Ru1 N3 149.2(9) . . . . ? C16 N2 Ru1 N3 -36.2(7) . . . . ? C12 N2 Ru1 N5 -125.1(9) . . . . ? C16 N2 Ru1 N5 49.5(8) . . . . ? C12 N2 Ru1 N1 -110(4) . . . . ? C16 N2 Ru1 N1 65(4) . . . . ? C12 N2 Ru1 S2 -30.6(8) . . . . ? C16 N2 Ru1 S2 144.0(7) . . . . ? C12 N2 Ru1 S1 54.8(8) . . . . ? C16 N2 Ru1 S1 -130.6(7) . . . . ? C9 S2 Ru1 N3 -50(7) . . . . ? C10 S2 Ru1 N3 -157(7) . . . . ? C9 S2 Ru1 N5 -146.0(5) . . . . ? C10 S2 Ru1 N5 107.0(6) . . . . ? C9 S2 Ru1 N1 -57.6(5) . . . . ? C10 S2 Ru1 N1 -164.6(6) . . . . ? C9 S2 Ru1 N2 126.5(5) . . . . ? C10 S2 Ru1 N2 19.4(6) . . . . ? C9 S2 Ru1 S1 31.8(4) . . . . ? C10 S2 Ru1 S1 -75.3(5) . . . . ? C7 S1 Ru1 N3 52.0(5) . . . . ? C8 S1 Ru1 N3 161.4(5) . . . . ? C7 S1 Ru1 N5 -41(7) . . . . ? C8 S1 Ru1 N5 69(7) . . . . ? C7 S1 Ru1 N1 -39.3(5) . . . . ? C8 S1 Ru1 N1 70.0(5) . . . . ? C7 S1 Ru1 N2 141.8(5) . . . . ? C8 S1 Ru1 N2 -108.9(5) . . . . ? C7 S1 Ru1 S2 -125.8(5) . . . . ? C8 S1 Ru1 S2 -16.5(4) . . . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A N4 H4 O5 0.86 2.36 3.09(2) 142.7 . O9 H9C O8 0.9500(11) 2.33(11) 3.03(8) 130(9) 1_455 _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 23.24 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 3.449 _refine_diff_density_min -1.220 _refine_diff_density_rms 0.200 data_pdbyb1 _database_code_depnum_ccdc_archive 'CCDC 263513' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C28 H34 F12 N4 O P2 Ru S2' _chemical_formula_weight 897.72 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' 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' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M C2/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 14.271(2) _cell_length_b 24.413(2) _cell_length_c 12.241(4) _cell_angle_alpha 90.00 _cell_angle_beta 120.990(11) _cell_angle_gamma 90.00 _cell_volume 3656.3(12) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 25 _cell_measurement_theta_min 10 _cell_measurement_theta_max 12 _exptl_crystal_description prismatic _exptl_crystal_colour 'orange red' _exptl_crystal_size_max 0.3 _exptl_crystal_size_mid 0.3 _exptl_crystal_size_min 0.2 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.631 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1808 _exptl_absorpt_coefficient_mu 0.722 _exptl_absorpt_correction_type psi_scan _exptl_absorpt_correction_T_min 0.68 _exptl_absorpt_correction_T_max 0.94 _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 'cad4 diffractometer' _diffrn_measurement_method 'omega twotheta' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 2 _diffrn_standards_interval_count ? _diffrn_standards_interval_time '1 hour' _diffrn_standards_decay_% 0 _diffrn_reflns_number 3344 _diffrn_reflns_av_R_equivalents 0.0177 _diffrn_reflns_av_sigmaI/netI 0.0164 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 28 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_theta_min 2.56 _diffrn_reflns_theta_max 24.97 _reflns_number_total 3208 _reflns_number_gt 2815 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'cad4 system programs' _computing_cell_refinement 'cad4 system programs' _computing_data_reduction molen _computing_structure_solution 'SHELXS-97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'ORTEP32 (WINGX)' _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1097P)^2^+15.9905P] 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 0.0030(5) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_number_reflns 3208 _refine_ls_number_parameters 226 _refine_ls_number_restraints 2 _refine_ls_R_factor_all 0.0662 _refine_ls_R_factor_gt 0.0582 _refine_ls_wR_factor_ref 0.1839 _refine_ls_wR_factor_gt 0.1733 _refine_ls_goodness_of_fit_ref 1.136 _refine_ls_restrained_S_all 1.135 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group C1 C 0.1370(5) 0.3816(2) 0.1292(6) 0.0502(13) Uani 1 1 d . . . H1 H 0.0701 0.3683 0.0647 0.060 Uiso 1 1 calc R . . C2 C 0.2194(6) 0.3879(3) 0.1033(7) 0.0579(16) Uani 1 1 d . . . H2 H 0.2091 0.3778 0.0245 0.069 Uiso 1 1 calc R . . C3 C 0.3175(6) 0.4093(3) 0.1966(7) 0.0673(18) Uani 1 1 d . . . H3 H 0.3742 0.4154 0.1813 0.081 Uiso 1 1 calc R . . C4 C 0.3298(5) 0.4216(3) 0.3131(6) 0.0598(16) Uani 1 1 d . . . H4 H 0.3957 0.4358 0.3778 0.072 Uiso 1 1 calc R . . C5 C 0.2455(4) 0.4130(2) 0.3347(5) 0.0452(12) Uani 1 1 d . . . C6 C 0.2648(5) 0.4255(3) 0.4645(6) 0.0545(14) Uani 1 1 d . . . H6A H 0.3423 0.4317 0.5222 0.065 Uiso 1 1 calc R . . H6B H 0.2442 0.3938 0.4951 0.065 Uiso 1 1 calc R . . C7 C 0.2027(5) 0.4747(3) 0.4692(6) 0.0565(15) Uani 1 1 d . . . H7A H 0.2105 0.5046 0.4223 0.068 Uiso 1 1 calc R . . H7B H 0.2341 0.4863 0.5570 0.068 Uiso 1 1 calc R . . C8 C -0.0021(6) 0.5224(2) 0.3095(6) 0.0599(16) Uani 1 1 d . . . H8A H -0.0775 0.5254 0.2880 0.072 Uiso 1 1 calc R . . H8B H 0.0373 0.5540 0.3608 0.072 Uiso 1 1 calc R . . C9 C -0.0337(4) 0.2735(2) 0.1802(6) 0.0452(12) Uani 1 1 d . . . C10 C -0.0681(6) 0.2266(2) 0.1084(7) 0.0630(17) Uani 1 1 d . . . H10 H -0.0502 0.1927 0.1486 0.076 Uiso 1 1 calc R . . C11 C -0.1282(6) 0.2292(3) -0.0212(7) 0.0695(19) Uani 1 1 d . . . H11 H -0.1525 0.1973 -0.0697 0.083 Uiso 1 1 calc R . . C12 C -0.1522(5) 0.2794(3) -0.0790(6) 0.0600(16) Uani 1 1 d . . . H12 H -0.1933 0.2824 -0.1673 0.072 Uiso 1 1 calc R . . C13 C -0.1143(5) 0.3250(2) -0.0041(6) 0.0514(13) Uani 1 1 d . . . H13 H -0.1290 0.3589 -0.0439 0.062 Uiso 1 1 calc R . . C15 C 0.0000 0.2582(5) 0.7500 0.079(3) Uiso 1 2 d SD . . N1 N 0.1476(4) 0.39366(16) 0.2425(5) 0.0413(10) Uani 1 1 d . . . N2 N -0.0567(4) 0.32354(17) 0.1246(4) 0.0418(10) Uani 1 1 d . . . F1 F 0.3425(5) 0.6368(3) 0.2429(6) 0.127(2) Uani 1 1 d . . . F2 F 0.4178(11) 0.5590(5) 0.3315(11) 0.223(6) Uani 1 1 d . . . F3 F 0.2525(9) 0.5710(5) 0.2538(9) 0.217(6) Uani 1 1 d . . . F4 F 0.3687(7) 0.5618(4) 0.4638(7) 0.158(3) Uani 1 1 d . . . F5 F 0.2937(13) 0.6430(6) 0.3790(11) 0.279(8) Uani 1 1 d . . . F6 F 0.4650(6) 0.6260(4) 0.4473(8) 0.186(5) Uani 1 1 d . . . P1 P 0.35455(15) 0.60158(8) 0.35578(17) 0.0608(5) Uani 1 1 d . . . S1 S 0.05805(11) 0.45992(5) 0.40170(12) 0.0429(4) Uani 1 1 d . . . Ru1 Ru 0.0000 0.39085(2) 0.2500 0.0352(3) Uani 1 2 d S . . O1 O 0.0272(19) 0.3530(8) 0.8444(17) 0.091(6) Uiso 0.25 1 d PD . . O2 O -0.101(3) 0.2464(14) 0.630(3) 0.128(10) Uiso 0.25 1 d P . . C14 C 0.0000 0.3196(5) 0.7500 0.192(10) Uiso 1 2 d SD . . 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 C1 0.054(3) 0.050(3) 0.054(3) -0.003(3) 0.033(3) 0.000(3) C2 0.065(4) 0.060(4) 0.062(4) 0.008(3) 0.042(4) 0.009(3) C3 0.054(4) 0.082(5) 0.078(5) 0.021(4) 0.042(4) 0.012(3) C4 0.044(3) 0.070(4) 0.060(4) 0.013(3) 0.023(3) 0.003(3) C5 0.042(3) 0.042(3) 0.048(3) 0.010(2) 0.020(2) 0.007(2) C6 0.044(3) 0.063(4) 0.046(3) 0.003(3) 0.016(3) -0.003(3) C7 0.058(3) 0.054(3) 0.049(3) -0.010(3) 0.022(3) -0.012(3) C8 0.070(4) 0.041(3) 0.052(3) -0.007(3) 0.019(3) 0.005(3) C9 0.043(3) 0.037(3) 0.062(3) -0.002(2) 0.032(3) 0.001(2) C10 0.073(4) 0.036(3) 0.085(5) -0.009(3) 0.044(4) -0.003(3) C11 0.082(5) 0.051(4) 0.076(5) -0.025(3) 0.041(4) -0.010(3) C12 0.061(4) 0.056(4) 0.057(4) -0.021(3) 0.026(3) -0.002(3) C13 0.053(3) 0.047(3) 0.050(3) -0.005(3) 0.024(3) 0.003(3) N1 0.044(2) 0.036(2) 0.048(3) 0.0036(18) 0.026(2) 0.0026(17) N2 0.045(2) 0.034(2) 0.049(2) -0.0054(18) 0.026(2) -0.0015(18) F1 0.124(5) 0.155(6) 0.086(4) 0.048(4) 0.044(3) 0.002(4) F2 0.279(14) 0.216(11) 0.230(12) 0.044(9) 0.171(11) 0.115(10) F3 0.174(8) 0.284(13) 0.127(6) -0.028(7) 0.031(6) -0.143(9) F4 0.171(7) 0.187(7) 0.108(5) 0.040(5) 0.066(5) -0.063(6) F5 0.378(17) 0.336(16) 0.204(10) 0.071(11) 0.208(12) 0.227(15) F6 0.108(5) 0.172(7) 0.155(7) 0.085(6) -0.020(5) -0.058(5) P1 0.0529(9) 0.0808(12) 0.0485(9) 0.0024(8) 0.0260(8) -0.0113(8) S1 0.0507(8) 0.0370(7) 0.0393(7) -0.0045(5) 0.0221(6) -0.0026(5) Ru1 0.0400(4) 0.0294(4) 0.0358(4) 0.000 0.0193(3) 0.000 _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 C1 N1 1.349(8) . ? C1 C2 1.374(9) . ? C1 H1 0.9300 . ? C2 C3 1.376(10) . ? C2 H2 0.9300 . ? C3 C4 1.378(10) . ? C3 H3 0.9300 . ? C4 C5 1.373(8) . ? C4 H4 0.9300 . ? C5 N1 1.351(7) . ? C5 C6 1.499(8) . ? C6 C7 1.510(9) . ? C6 H6A 0.9700 . ? C6 H6B 0.9700 . ? C7 S1 1.821(6) . ? C7 H7A 0.9700 . ? C7 H7B 0.9700 . ? C8 C8 1.488(13) 2 ? C8 S1 1.828(6) . ? C8 H8A 0.9700 . ? C8 H8B 0.9700 . ? C9 N2 1.355(7) . ? C9 C10 1.371(8) . ? C9 C9 1.466(12) 2 ? C10 C11 1.363(11) . ? C10 H10 0.9300 . ? C11 C12 1.368(10) . ? C11 H11 0.9300 . ? C12 C13 1.364(8) . ? C12 H12 0.9300 . ? C13 N2 1.350(7) . ? C13 H13 0.9300 . ? C15 O2 1.46(3) 2_556 ? C15 O2 1.46(3) . ? C15 C14 1.4998(10) . ? N1 Ru1 2.157(4) . ? N2 Ru1 2.106(4) . ? F1 P1 1.560(6) . ? F2 P1 1.504(9) . ? F3 P1 1.538(7) . ? F4 P1 1.567(6) . ? F5 P1 1.452(9) . ? F6 P1 1.509(6) . ? S1 Ru1 2.3224(13) . ? Ru1 N2 2.106(4) 2 Y Ru1 N1 2.157(4) 2 Y Ru1 S1 2.3224(13) 2 Y O1 C14 1.2995(11) . ? C14 O1 1.2995(11) 2_556 ? 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 C1 C2 123.8(6) . . ? N1 C1 H1 118.1 . . ? C2 C1 H1 118.1 . . ? C1 C2 C3 118.5(6) . . ? C1 C2 H2 120.7 . . ? C3 C2 H2 120.7 . . ? C2 C3 C4 118.3(6) . . ? C2 C3 H3 120.9 . . ? C4 C3 H3 120.9 . . ? C5 C4 C3 120.6(6) . . ? C5 C4 H4 119.7 . . ? C3 C4 H4 119.7 . . ? N1 C5 C4 121.6(6) . . ? N1 C5 C6 120.2(5) . . ? C4 C5 C6 118.2(5) . . ? C5 C6 C7 114.3(5) . . ? C5 C6 H6A 108.7 . . ? C7 C6 H6A 108.7 . . ? C5 C6 H6B 108.7 . . ? C7 C6 H6B 108.7 . . ? H6A C6 H6B 107.6 . . ? C6 C7 S1 112.1(4) . . ? C6 C7 H7A 109.2 . . ? S1 C7 H7A 109.2 . . ? C6 C7 H7B 109.2 . . ? S1 C7 H7B 109.2 . . ? H7A C7 H7B 107.9 . . ? C8 C8 S1 111.2(4) 2 . ? C8 C8 H8A 109.4 2 . ? S1 C8 H8A 109.4 . . ? C8 C8 H8B 109.4 2 . ? S1 C8 H8B 109.4 . . ? H8A C8 H8B 108.0 . . ? N2 C9 C10 121.1(6) . . ? N2 C9 C9 115.5(3) . 2 ? C10 C9 C9 123.4(4) . 2 ? C11 C10 C9 120.8(6) . . ? C11 C10 H10 119.6 . . ? C9 C10 H10 119.6 . . ? C10 C11 C12 118.8(6) . . ? C10 C11 H11 120.6 . . ? C12 C11 H11 120.6 . . ? C13 C12 C11 118.5(6) . . ? C13 C12 H12 120.8 . . ? C11 C12 H12 120.8 . . ? N2 C13 C12 123.8(6) . . ? N2 C13 H13 118.1 . . ? C12 C13 H13 118.1 . . ? O2 C15 O2 157(3) 2_556 . ? O2 C15 C14 101.4(14) 2_556 . ? O2 C15 C14 101.4(14) . . ? C1 N1 C5 117.1(5) . . ? C1 N1 Ru1 116.3(4) . . ? C5 N1 Ru1 126.1(4) . . ? C13 N2 C9 117.0(5) . . ? C13 N2 Ru1 127.2(4) . . ? C9 N2 Ru1 115.7(4) . . ? F5 P1 F2 179.7(8) . . ? F5 P1 F6 94.7(9) . . ? F2 P1 F6 85.2(7) . . ? F5 P1 F3 94.9(9) . . ? F2 P1 F3 85.3(8) . . ? F6 P1 F3 170.1(8) . . ? F5 P1 F1 89.2(6) . . ? F2 P1 F1 90.6(5) . . ? F6 P1 F1 92.1(4) . . ? F3 P1 F1 85.5(5) . . ? F5 P1 F4 95.5(6) . . ? F2 P1 F4 84.7(6) . . ? F6 P1 F4 89.2(4) . . ? F3 P1 F4 92.4(5) . . ? F1 P1 F4 175.0(5) . . ? C7 S1 C8 100.2(3) . . ? C7 S1 Ru1 111.1(2) . . ? C8 S1 Ru1 104.57(19) . . ? N2 Ru1 N2 77.4(2) . 2 y N2 Ru1 N1 92.20(16) . 2 y N2 Ru1 N1 90.64(17) 2 2 y N2 Ru1 N1 90.64(17) . . y N2 Ru1 N1 92.20(16) 2 . y N1 Ru1 N1 176.4(2) 2 . y N2 Ru1 S1 174.07(13) . . y N2 Ru1 S1 97.96(13) 2 . y N1 Ru1 S1 84.09(12) 2 . y N1 Ru1 S1 93.26(12) . . y N2 Ru1 S1 97.96(13) . 2 y N2 Ru1 S1 174.07(13) 2 2 y N1 Ru1 S1 93.26(12) 2 2 y N1 Ru1 S1 84.09(12) . 2 y S1 Ru1 S1 86.90(7) . 2 y O1 C14 O1 102(2) . 2_556 ? O1 C14 C15 128.8(12) . . ? O1 C14 C15 128.8(12) 2_556 . ? 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 N1 C1 C2 C3 -2.2(9) . . . . ? C1 C2 C3 C4 2.4(10) . . . . ? C2 C3 C4 C5 -0.7(10) . . . . ? C3 C4 C5 N1 -1.5(9) . . . . ? C3 C4 C5 C6 178.2(6) . . . . ? N1 C5 C6 C7 -69.8(7) . . . . ? C4 C5 C6 C7 110.4(6) . . . . ? C5 C6 C7 S1 74.8(6) . . . . ? N2 C9 C10 C11 -1.2(10) . . . . ? C9 C9 C10 C11 -178.1(7) 2 . . . ? C9 C10 C11 C12 1.2(11) . . . . ? C10 C11 C12 C13 0.3(11) . . . . ? C11 C12 C13 N2 -1.9(10) . . . . ? C2 C1 N1 C5 0.1(8) . . . . ? C2 C1 N1 Ru1 171.7(5) . . . . ? C4 C5 N1 C1 1.8(8) . . . . ? C6 C5 N1 C1 -177.9(5) . . . . ? C4 C5 N1 Ru1 -168.9(4) . . . . ? C6 C5 N1 Ru1 11.3(7) . . . . ? C12 C13 N2 C9 1.8(9) . . . . ? C12 C13 N2 Ru1 -177.2(5) . . . . ? C10 C9 N2 C13 -0.2(8) . . . . ? C9 C9 N2 C13 176.9(6) 2 . . . ? C10 C9 N2 Ru1 178.9(5) . . . . ? C9 C9 N2 Ru1 -4.0(7) 2 . . . ? C6 C7 S1 C8 -137.4(5) . . . . ? C6 C7 S1 Ru1 -27.3(5) . . . . ? C8 C8 S1 C7 75.7(6) 2 . . . ? C8 C8 S1 Ru1 -39.5(7) 2 . . . ? C13 N2 Ru1 N2 -179.5(6) . . . 2 ? C9 N2 Ru1 N2 1.5(3) . . . 2 ? C13 N2 Ru1 N1 90.3(5) . . . 2 ? C9 N2 Ru1 N1 -88.7(4) . . . 2 ? C13 N2 Ru1 N1 -87.4(5) . . . . ? C9 N2 Ru1 N1 93.6(4) . . . . ? C13 N2 Ru1 S1 141.5(10) . . . . ? C9 N2 Ru1 S1 -37.5(14) . . . . ? C13 N2 Ru1 S1 -3.3(5) . . . 2 ? C9 N2 Ru1 S1 177.7(4) . . . 2 ? C1 N1 Ru1 N2 36.3(4) . . . . ? C5 N1 Ru1 N2 -152.9(4) . . . . ? C1 N1 Ru1 N2 113.7(4) . . . 2 ? C5 N1 Ru1 N2 -75.5(4) . . . 2 ? C1 N1 Ru1 N1 -105.0(4) . . . 2 ? C5 N1 Ru1 N1 65.8(4) . . . 2 ? C1 N1 Ru1 S1 -148.2(4) . . . . ? C5 N1 Ru1 S1 22.6(4) . . . . ? C1 N1 Ru1 S1 -61.7(4) . . . 2 ? C5 N1 Ru1 S1 109.2(4) . . . 2 ? C7 S1 Ru1 N2 119.1(12) . . . . ? C8 S1 Ru1 N2 -133.6(12) . . . . ? C7 S1 Ru1 N2 80.9(3) . . . 2 ? C8 S1 Ru1 N2 -171.9(3) . . . 2 ? C7 S1 Ru1 N1 170.7(3) . . . 2 ? C8 S1 Ru1 N1 -82.1(3) . . . 2 ? C7 S1 Ru1 N1 -11.8(3) . . . . ? C8 S1 Ru1 N1 95.4(3) . . . . ? C7 S1 Ru1 S1 -95.7(2) . . . 2 ? C8 S1 Ru1 S1 11.5(2) . . . 2 ? O2 C15 C14 O1 -40(2) 2_556 . . . ? O2 C15 C14 O1 140(2) . . . . ? O2 C15 C14 O1 140(2) 2_556 . . 2_556 ? O2 C15 C14 O1 -40(2) . . . 2_556 ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 24.97 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 1.310 _refine_diff_density_min -0.565 _refine_diff_density_rms 0.123