Supplementary Material (ESI) for Dalton Transactions This journal is © The Royal Society of Chemistry 2005 data_global _journal_name_full 'Dalton Trans.' _journal_coden_Cambridge 0222 _publ_contact_author_name 'Dr Vladimir Arion' _publ_contact_author_address ; Institute of Chemistry,Bioinorganic, Environmental and Radiochemistry University of Vienna Waehringerstr. 42 Vienna A-1090 AUSTRIA ; _publ_contact_author_email ARION@AP.UNIVIE.AC.AT _publ_section_title ; Isomeric [RuCl2(dmso)2(indazole)2] Complexes: Ruthenium(II)-Mediated Coupling Reaction of Acetonitrile with 1H-Indazole ; loop_ _publ_author_name 'Vladimir Arion' 'Ion Chiorescu' 'B. Keppler' 'Erwin Reisner' 'Anna Rufinska' 'Wolfgang F. Schmid' data_erre566a _database_code_depnum_ccdc_archive 'CCDC 266042' _audit_creation_method SHELXL-97 _chemical_name_systematic ; trans,cis,cis-dichlorobis(dimethylsulfoxide)bis(indazole)ruthenium(II) ; _chemical_name_common ;trans,cis,cis- dichlorobis(dimethylsulfoxide)bis(indazole)ruthenium(ii) ; _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C18 H24 Cl2 N4 O2 Ru S2' _chemical_formula_weight 564.50 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 triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 11.833(2) _cell_length_b 13.477(3) _cell_length_c 16.340(3) _cell_angle_alpha 113.96(3) _cell_angle_beta 97.57(3) _cell_angle_gamma 104.00(3) _cell_volume 2231.4(7) _cell_formula_units_Z 4 _cell_measurement_temperature 120(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description block _exptl_crystal_colour yellow _exptl_crystal_size_max 0.28 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.680 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1144 _exptl_absorpt_coefficient_mu 1.152 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 120(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 ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 25157 _diffrn_reflns_av_R_equivalents 0.0136 _diffrn_reflns_av_sigmaI/netI 0.0242 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_theta_min 2.56 _diffrn_reflns_theta_max 30.48 _reflns_number_total 13425 _reflns_number_gt 12024 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0225P)^2^+1.5316P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.00254(13) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_number_reflns 13425 _refine_ls_number_parameters 524 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0289 _refine_ls_R_factor_gt 0.0239 _refine_ls_wR_factor_ref 0.0585 _refine_ls_wR_factor_gt 0.0565 _refine_ls_goodness_of_fit_ref 1.078 _refine_ls_restrained_S_all 1.078 _refine_ls_shift/su_max 0.003 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ru1 Ru 0.787349(10) 0.502406(9) 0.780964(8) 0.01159(3) Uani 1 1 d . . . Cl1 Cl 0.83149(3) 0.65707(3) 0.73911(3) 0.01738(7) Uani 1 1 d . . . Cl2 Cl 0.73028(4) 0.34657(3) 0.82071(3) 0.02545(8) Uani 1 1 d . . . S1 S 0.90952(3) 0.42830(3) 0.69636(2) 0.01590(7) Uani 1 1 d . . . S2 S 0.93608(3) 0.59740(3) 0.91252(2) 0.01463(7) Uani 1 1 d . . . O1 O 0.85974(11) 0.37502(11) 0.59441(8) 0.0238(2) Uani 1 1 d . . . O2 O 1.03659(10) 0.55068(11) 0.91714(8) 0.0214(2) Uani 1 1 d . . . N1 N 0.65710(11) 0.56712(11) 0.84335(9) 0.0156(2) Uani 1 1 d . . . N2 N 0.62893(12) 0.65374(11) 0.83267(9) 0.0177(3) Uani 1 1 d . . . H2 H 0.6688 0.6941 0.8101 0.021 Uiso 1 1 calc R . . N3 N 0.64388(12) 0.40683(12) 0.65886(9) 0.0186(3) Uani 1 1 d . . . N4 N 0.57210(13) 0.29953(12) 0.63551(10) 0.0218(3) Uani 1 1 d . . . H4 H 0.5758 0.2649 0.6694 0.026 Uiso 1 1 calc R . . C1 C 0.57699(14) 0.52641(14) 0.88088(11) 0.0170(3) Uani 1 1 d . . . H1 H 0.5761 0.4667 0.8959 0.020 Uiso 1 1 calc R . . C2 C 0.49272(13) 0.58677(13) 0.89506(10) 0.0166(3) Uani 1 1 d . . . C3 C 0.38907(14) 0.57947(15) 0.92892(11) 0.0220(3) Uani 1 1 d . . . H3 H 0.3640 0.5267 0.9513 0.026 Uiso 1 1 calc R . . C4 C 0.32585(15) 0.65254(16) 0.92802(12) 0.0253(4) Uani 1 1 d . . . H4A H 0.2579 0.6498 0.9510 0.030 Uiso 1 1 calc R . . C5 C 0.36248(16) 0.73142(16) 0.89289(12) 0.0260(4) Uani 1 1 d . . . H5 H 0.3166 0.7782 0.8918 0.031 Uiso 1 1 calc R . . C6 C 0.46389(15) 0.74164(15) 0.86014(12) 0.0225(3) Uani 1 1 d . . . H6 H 0.4880 0.7945 0.8377 0.027 Uiso 1 1 calc R . . C7 C 0.52901(13) 0.66822(13) 0.86247(10) 0.0160(3) Uani 1 1 d . . . C8 C 0.61145(14) 0.43112(13) 0.59074(11) 0.0177(3) Uani 1 1 d . . . H8 H 0.6467 0.5001 0.5897 0.021 Uiso 1 1 calc R . . C9 C 0.51587(14) 0.33798(14) 0.51970(11) 0.0182(3) Uani 1 1 d . . . C10 C 0.44599(17) 0.31631(17) 0.43389(13) 0.0277(4) Uani 1 1 d . . . H10 H 0.4592 0.3714 0.4125 0.033 Uiso 1 1 calc R . . C11 C 0.35781(18) 0.21146(19) 0.38269(13) 0.0347(4) Uani 1 1 d . . . H11 H 0.3101 0.1957 0.3260 0.042 Uiso 1 1 calc R . . C12 C 0.33814(18) 0.12770(18) 0.41397(14) 0.0355(5) Uani 1 1 d . . . H12 H 0.2786 0.0571 0.3768 0.043 Uiso 1 1 calc R . . C13 C 0.40376(17) 0.14631(16) 0.49761(13) 0.0297(4) Uani 1 1 d . . . H13 H 0.3898 0.0905 0.5181 0.036 Uiso 1 1 calc R . . C14 C 0.49273(14) 0.25368(14) 0.55045(11) 0.0182(3) Uani 1 1 d . . . C15 C 0.95623(17) 0.32464(15) 0.72099(12) 0.0254(3) Uani 1 1 d . . . H15A H 0.8865 0.2625 0.7103 0.038 Uiso 1 1 calc R . . H15B H 1.0015 0.3601 0.7846 0.038 Uiso 1 1 calc R . . H15C H 1.0057 0.2956 0.6813 0.038 Uiso 1 1 calc R . . C16 C 1.05394(15) 0.52949(16) 0.72149(12) 0.0237(3) Uani 1 1 d . . . H16A H 1.0440 0.5926 0.7115 0.036 Uiso 1 1 calc R . . H16B H 1.0996 0.4929 0.6815 0.036 Uiso 1 1 calc R . . H16C H 1.0960 0.5573 0.7850 0.036 Uiso 1 1 calc R . . C17 C 0.88224(16) 0.61223(17) 1.01231(11) 0.0247(3) Uani 1 1 d . . . H17A H 0.8417 0.5375 1.0059 0.037 Uiso 1 1 calc R . . H17B H 0.8270 0.6549 1.0183 0.037 Uiso 1 1 calc R . . H17C H 0.9490 0.6522 1.0665 0.037 Uiso 1 1 calc R . . C18 C 1.00441(17) 0.74524(14) 0.94401(13) 0.0285(4) Uani 1 1 d . . . H18A H 1.0388 0.7522 0.8958 0.043 Uiso 1 1 calc R . . H18B H 1.0667 0.7803 1.0007 0.043 Uiso 1 1 calc R . . H18C H 0.9446 0.7830 0.9525 0.043 Uiso 1 1 calc R . . Ru2 Ru 1.140275(10) 0.975219(9) 0.710591(8) 0.01199(3) Uani 1 1 d . . . Cl3 Cl 1.18152(4) 0.85958(3) 0.78388(3) 0.02161(8) Uani 1 1 d . . . Cl4 Cl 1.08837(4) 1.08696(4) 0.63738(3) 0.02407(8) Uani 1 1 d . . . S3 S 1.28374(4) 0.95443(3) 0.63355(3) 0.01807(7) Uani 1 1 d . . . S4 S 1.26667(3) 1.13132(3) 0.83802(3) 0.01612(7) Uani 1 1 d . . . O3 O 1.38916(11) 1.05763(11) 0.66027(8) 0.0265(3) Uani 1 1 d . . . O4 O 1.22084(11) 1.16696(10) 0.92218(8) 0.0229(2) Uani 1 1 d . . . N5 N 0.99891(12) 0.99568(11) 0.77612(9) 0.0174(2) Uani 1 1 d . . . N6 N 0.97179(12) 0.95012(12) 0.83343(10) 0.0206(3) Uani 1 1 d . . . H6A H 1.0094 0.9098 0.8477 0.025 Uiso 1 1 calc R . . N7 N 1.00937(12) 0.82607(11) 0.59992(9) 0.0181(3) Uani 1 1 d . . . N8 N 0.93406(13) 0.82357(12) 0.52925(9) 0.0208(3) Uani 1 1 d . . . H8A H 0.9361 0.8819 0.5194 0.025 Uiso 1 1 calc R . . C19 C 0.92280(14) 1.05152(13) 0.77086(10) 0.0172(3) Uani 1 1 d . . . H19 H 0.9225 1.0915 0.7359 0.021 Uiso 1 1 calc R . . C20 C 0.84200(14) 1.04211(13) 0.82560(10) 0.0162(3) Uani 1 1 d . . . C21 C 0.74514(16) 1.08266(16) 0.84528(12) 0.0254(4) Uani 1 1 d . . . H21 H 0.7204 1.1257 0.8186 0.030 Uiso 1 1 calc R . . C22 C 0.68816(16) 1.05627(17) 0.90561(13) 0.0281(4) Uani 1 1 d . . . H22 H 0.6235 1.0818 0.9196 0.034 Uiso 1 1 calc R . . C23 C 0.72520(16) 0.99184(16) 0.94644(13) 0.0280(4) Uani 1 1 d . . . H23 H 0.6848 0.9766 0.9873 0.034 Uiso 1 1 calc R . . C24 C 0.81870(16) 0.95073(16) 0.92822(12) 0.0251(3) Uani 1 1 d . . . H24 H 0.8427 0.9081 0.9556 0.030 Uiso 1 1 calc R . . C25 C 0.87662(14) 0.97616(13) 0.86609(11) 0.0171(3) Uani 1 1 d . . . C26 C 0.97888(14) 0.71987(13) 0.59171(10) 0.0163(3) Uani 1 1 d . . . H26 H 1.0176 0.6980 0.6316 0.020 Uiso 1 1 calc R . . C27 C 0.88114(14) 0.64615(13) 0.51524(10) 0.0180(3) Uani 1 1 d . . . C28 C 0.81313(17) 0.52876(15) 0.47761(13) 0.0262(4) Uani 1 1 d . . . H28 H 0.8311 0.4830 0.5039 0.031 Uiso 1 1 calc R . . C29 C 0.71920(17) 0.48533(15) 0.40041(13) 0.0299(4) Uani 1 1 d . . . H29 H 0.6724 0.4083 0.3741 0.036 Uiso 1 1 calc R . . C30 C 0.69153(16) 0.55342(17) 0.35988(12) 0.0285(4) Uani 1 1 d . . . H30 H 0.6271 0.5202 0.3076 0.034 Uiso 1 1 calc R . . C31 C 0.75705(15) 0.66803(16) 0.39529(11) 0.0236(3) Uani 1 1 d . . . H31 H 0.7387 0.7127 0.3680 0.028 Uiso 1 1 calc R . . C32 C 0.85279(14) 0.71394(13) 0.47456(10) 0.0163(3) Uani 1 1 d . . . C33 C 1.22201(17) 0.89591(16) 0.51164(11) 0.0276(4) Uani 1 1 d . . . H33A H 1.1855 0.9465 0.4993 0.041 Uiso 1 1 calc R . . H33B H 1.1622 0.8221 0.4895 0.041 Uiso 1 1 calc R . . H33C H 1.2851 0.8877 0.4806 0.041 Uiso 1 1 calc R . . C34 C 1.3428(2) 0.8443(2) 0.63311(16) 0.0393(5) Uani 1 1 d . . . H34A H 1.3806 0.8630 0.6956 0.059 Uiso 1 1 calc R . . H34B H 1.4011 0.8382 0.5973 0.059 Uiso 1 1 calc R . . H34C H 1.2783 0.7724 0.6062 0.059 Uiso 1 1 calc R . . C35 C 1.31833(17) 1.25600(14) 0.82146(13) 0.0281(4) Uani 1 1 d . . . H35A H 1.2505 1.2760 0.8024 0.042 Uiso 1 1 calc R . . H35B H 1.3617 1.2404 0.7745 0.042 Uiso 1 1 calc R . . H35C H 1.3706 1.3187 0.8786 0.042 Uiso 1 1 calc R . . C36 C 1.40933(15) 1.11718(17) 0.87187(12) 0.0262(4) Uani 1 1 d . . . H36A H 1.3974 1.0517 0.8837 0.039 Uiso 1 1 calc R . . H36B H 1.4580 1.1852 0.9271 0.039 Uiso 1 1 calc R . . H36C H 1.4493 1.1071 0.8230 0.039 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ru1 0.01316(6) 0.00974(5) 0.01161(5) 0.00477(4) 0.00314(4) 0.00351(4) Cl1 0.01944(17) 0.01659(16) 0.02094(17) 0.01238(14) 0.00726(13) 0.00604(13) Cl2 0.0338(2) 0.01846(18) 0.0318(2) 0.01751(17) 0.01199(17) 0.00874(16) S1 0.01986(17) 0.01555(17) 0.01294(16) 0.00503(13) 0.00497(13) 0.00906(14) S2 0.01669(16) 0.01471(16) 0.01198(15) 0.00503(13) 0.00258(12) 0.00673(13) O1 0.0304(6) 0.0262(6) 0.0125(5) 0.0048(5) 0.0042(5) 0.0134(5) O2 0.0191(5) 0.0282(6) 0.0196(5) 0.0102(5) 0.0044(4) 0.0137(5) N1 0.0156(6) 0.0149(6) 0.0161(6) 0.0064(5) 0.0048(5) 0.0056(5) N2 0.0189(6) 0.0175(6) 0.0208(6) 0.0108(5) 0.0083(5) 0.0071(5) N3 0.0151(6) 0.0161(6) 0.0181(6) 0.0035(5) 0.0018(5) 0.0031(5) N4 0.0226(7) 0.0188(7) 0.0184(6) 0.0076(5) 0.0010(5) 0.0008(5) C1 0.0162(7) 0.0186(7) 0.0178(7) 0.0094(6) 0.0059(5) 0.0055(6) C2 0.0141(7) 0.0173(7) 0.0151(7) 0.0054(6) 0.0029(5) 0.0034(5) C3 0.0170(7) 0.0237(8) 0.0209(7) 0.0079(6) 0.0062(6) 0.0028(6) C4 0.0130(7) 0.0318(9) 0.0243(8) 0.0066(7) 0.0054(6) 0.0068(6) C5 0.0205(8) 0.0283(9) 0.0240(8) 0.0058(7) 0.0011(6) 0.0129(7) C6 0.0228(8) 0.0218(8) 0.0223(8) 0.0087(7) 0.0032(6) 0.0100(6) C7 0.0144(6) 0.0167(7) 0.0142(6) 0.0049(6) 0.0028(5) 0.0046(5) C8 0.0172(7) 0.0140(7) 0.0190(7) 0.0059(6) 0.0025(6) 0.0042(5) C9 0.0168(7) 0.0191(7) 0.0193(7) 0.0081(6) 0.0062(6) 0.0072(6) C10 0.0305(9) 0.0361(10) 0.0256(8) 0.0180(8) 0.0084(7) 0.0185(8) C11 0.0262(9) 0.0488(12) 0.0211(8) 0.0110(8) -0.0033(7) 0.0125(9) C12 0.0243(9) 0.0345(11) 0.0258(9) 0.0046(8) -0.0038(7) -0.0055(8) C13 0.0269(9) 0.0247(9) 0.0250(9) 0.0090(7) 0.0019(7) -0.0059(7) C14 0.0163(7) 0.0192(7) 0.0155(7) 0.0065(6) 0.0034(5) 0.0029(6) C15 0.0366(10) 0.0224(8) 0.0234(8) 0.0103(7) 0.0087(7) 0.0198(7) C16 0.0200(8) 0.0295(9) 0.0236(8) 0.0115(7) 0.0112(6) 0.0094(7) C17 0.0303(9) 0.0350(10) 0.0149(7) 0.0114(7) 0.0090(6) 0.0192(8) C18 0.0311(9) 0.0148(8) 0.0243(8) 0.0030(7) -0.0064(7) -0.0002(7) Ru2 0.01420(6) 0.01030(6) 0.01104(5) 0.00494(4) 0.00243(4) 0.00355(4) Cl3 0.02824(19) 0.02247(18) 0.02150(18) 0.01478(15) 0.00622(15) 0.01223(15) Cl4 0.0293(2) 0.02156(19) 0.0286(2) 0.01795(16) 0.00601(16) 0.00968(15) S3 0.02119(18) 0.01665(17) 0.01630(17) 0.00633(14) 0.00819(14) 0.00636(14) S4 0.01580(16) 0.01389(16) 0.01377(16) 0.00281(13) 0.00292(13) 0.00335(13) O3 0.0212(6) 0.0273(6) 0.0215(6) 0.0062(5) 0.0078(5) -0.0004(5) O4 0.0240(6) 0.0221(6) 0.0160(5) 0.0024(5) 0.0073(4) 0.0063(5) N5 0.0150(6) 0.0174(6) 0.0153(6) 0.0048(5) 0.0031(5) 0.0027(5) N6 0.0208(7) 0.0211(7) 0.0261(7) 0.0136(6) 0.0096(5) 0.0104(5) N7 0.0203(6) 0.0171(6) 0.0130(6) 0.0068(5) 0.0025(5) 0.0005(5) N8 0.0240(7) 0.0181(6) 0.0178(6) 0.0093(5) 0.0013(5) 0.0025(5) C19 0.0177(7) 0.0177(7) 0.0147(7) 0.0071(6) 0.0022(5) 0.0046(6) C20 0.0159(7) 0.0143(7) 0.0134(6) 0.0035(5) 0.0000(5) 0.0038(5) C21 0.0229(8) 0.0270(9) 0.0234(8) 0.0074(7) 0.0006(6) 0.0136(7) C22 0.0182(8) 0.0335(10) 0.0248(8) 0.0041(7) 0.0054(6) 0.0121(7) C23 0.0230(8) 0.0311(9) 0.0243(8) 0.0089(7) 0.0107(7) 0.0039(7) C24 0.0276(9) 0.0253(8) 0.0268(8) 0.0155(7) 0.0104(7) 0.0077(7) C25 0.0161(7) 0.0142(7) 0.0190(7) 0.0063(6) 0.0036(5) 0.0046(5) C26 0.0219(7) 0.0133(7) 0.0117(6) 0.0071(5) 0.0018(5) 0.0012(5) C27 0.0212(7) 0.0167(7) 0.0147(7) 0.0078(6) 0.0060(6) 0.0023(6) C28 0.0321(9) 0.0168(8) 0.0304(9) 0.0118(7) 0.0146(7) 0.0037(7) C29 0.0283(9) 0.0168(8) 0.0282(9) 0.0004(7) 0.0115(7) -0.0050(7) C30 0.0174(8) 0.0338(10) 0.0175(8) 0.0018(7) 0.0023(6) -0.0013(7) C31 0.0209(8) 0.0304(9) 0.0171(7) 0.0098(7) 0.0037(6) 0.0071(7) C32 0.0174(7) 0.0162(7) 0.0130(6) 0.0058(6) 0.0050(5) 0.0022(5) C33 0.0341(9) 0.0232(8) 0.0144(7) 0.0030(6) 0.0095(7) -0.0012(7) C34 0.0522(13) 0.0427(12) 0.0488(12) 0.0272(10) 0.0332(11) 0.0366(11) C35 0.0323(9) 0.0146(8) 0.0278(9) 0.0057(7) 0.0066(7) -0.0005(7) C36 0.0160(7) 0.0346(10) 0.0190(8) 0.0058(7) -0.0002(6) 0.0069(7) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ru1 N3 2.1176(18) . ? Ru1 N1 2.1254(14) . ? Ru1 S2 2.2439(13) . ? Ru1 S1 2.2588(8) . ? Ru1 Cl1 2.4105(7) . ? Ru1 Cl2 2.4137(7) . ? S1 O1 1.4843(13) . ? S1 C16 1.7836(19) . ? S1 C15 1.7861(17) . ? S2 O2 1.4811(12) . ? S2 C18 1.7795(19) . ? S2 C17 1.7819(17) . ? N1 C1 1.323(2) . ? N1 N2 1.3575(18) . ? N2 C7 1.364(2) . ? N2 H2 0.8600 . ? N3 C8 1.318(2) . ? N3 N4 1.353(2) . ? N4 C14 1.369(2) . ? N4 H4 0.8600 . ? C1 C2 1.418(2) . ? C1 H1 0.9300 . ? C2 C7 1.407(2) . ? C2 C3 1.409(2) . ? C3 C4 1.377(3) . ? C3 H3 0.9300 . ? C4 C5 1.409(3) . ? C4 H4A 0.9300 . ? C5 C6 1.376(3) . ? C5 H5 0.9300 . ? C6 C7 1.402(2) . ? C6 H6 0.9300 . ? C8 C9 1.409(2) . ? C8 H8 0.9300 . ? C9 C14 1.403(2) . ? C9 C10 1.407(2) . ? C10 C11 1.372(3) . ? C10 H10 0.9300 . ? C11 C12 1.401(3) . ? C11 H11 0.9300 . ? C12 C13 1.372(3) . ? C12 H12 0.9300 . ? C13 C14 1.399(2) . ? C13 H13 0.9300 . ? C15 H15A 0.9600 . ? C15 H15B 0.9600 . ? C15 H15C 0.9600 . ? C16 H16A 0.9600 . ? C16 H16B 0.9600 . ? C16 H16C 0.9600 . ? C17 H17A 0.9600 . ? C17 H17B 0.9600 . ? C17 H17C 0.9600 . ? C18 H18A 0.9600 . ? C18 H18B 0.9600 . ? C18 H18C 0.9600 . ? Ru2 N5 2.1157(14) . ? Ru2 N7 2.1244(19) . ? Ru2 S3 2.2477(7) . ? Ru2 S4 2.2578(15) . ? Ru2 Cl4 2.4069(7) . ? Ru2 Cl3 2.4147(7) . ? S3 O3 1.4848(14) . ? S3 C34 1.785(2) . ? S3 C33 1.7849(19) . ? S4 O4 1.4839(13) . ? S4 C35 1.7850(19) . ? S4 C36 1.7853(18) . ? N5 C19 1.321(2) . ? N5 N6 1.3444(19) . ? N6 C25 1.369(2) . ? N6 H6A 0.8600 . ? N7 C26 1.333(2) . ? N7 N8 1.3459(19) . ? N8 C32 1.386(2) . ? N8 H8A 0.8600 . ? C19 C20 1.410(2) . ? C19 H19 0.9300 . ? C20 C21 1.405(2) . ? C20 C25 1.406(2) . ? C21 C22 1.377(3) . ? C21 H21 0.9300 . ? C22 C23 1.403(3) . ? C22 H22 0.9300 . ? C23 C24 1.367(3) . ? C23 H23 0.9300 . ? C24 C25 1.404(2) . ? C24 H24 0.9300 . ? C26 C27 1.393(2) . ? C26 H26 0.9300 . ? C27 C32 1.404(2) . ? C27 C28 1.411(2) . ? C28 C29 1.373(3) . ? C28 H28 0.9300 . ? C29 C30 1.403(3) . ? C29 H29 0.9300 . ? C30 C31 1.378(3) . ? C30 H30 0.9300 . ? C31 C32 1.403(2) . ? C31 H31 0.9300 . ? C33 H33A 0.9600 . ? C33 H33B 0.9600 . ? C33 H33C 0.9600 . ? C34 H34A 0.9600 . ? C34 H34B 0.9600 . ? C34 H34C 0.9600 . ? C35 H35A 0.9600 . ? C35 H35B 0.9600 . ? C35 H35C 0.9600 . ? C36 H36A 0.9600 . ? C36 H36B 0.9600 . ? C36 H36C 0.9600 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N3 Ru1 N1 84.90(6) . . ? N3 Ru1 S2 177.31(4) . . ? N1 Ru1 S2 94.69(4) . . ? N3 Ru1 S1 87.97(5) . . ? N1 Ru1 S1 172.29(4) . . ? S2 Ru1 S1 92.57(3) . . ? N3 Ru1 Cl1 88.57(5) . . ? N1 Ru1 Cl1 88.29(4) . . ? S2 Ru1 Cl1 94.08(4) . . ? S1 Ru1 Cl1 88.59(3) . . ? N3 Ru1 Cl2 89.01(5) . . ? N1 Ru1 Cl2 88.97(4) . . ? S2 Ru1 Cl2 88.32(4) . . ? S1 Ru1 Cl2 93.86(3) . . ? Cl1 Ru1 Cl2 176.490(15) . . ? O1 S1 C16 105.99(9) . . ? O1 S1 C15 106.91(8) . . ? C16 S1 C15 99.22(9) . . ? O1 S1 Ru1 114.84(6) . . ? C16 S1 Ru1 114.05(7) . . ? C15 S1 Ru1 114.34(6) . . ? O2 S2 C18 105.90(9) . . ? O2 S2 C17 106.59(8) . . ? C18 S2 C17 99.10(10) . . ? O2 S2 Ru1 116.93(6) . . ? C18 S2 Ru1 114.03(7) . . ? C17 S2 Ru1 112.53(7) . . ? C1 N1 N2 107.25(13) . . ? C1 N1 Ru1 131.54(11) . . ? N2 N1 Ru1 120.11(10) . . ? N1 N2 C7 111.01(13) . . ? N1 N2 H2 124.5 . . ? C7 N2 H2 124.5 . . ? C8 N3 N4 107.51(13) . . ? C8 N3 Ru1 130.12(11) . . ? N4 N3 Ru1 122.22(11) . . ? N3 N4 C14 110.60(14) . . ? N3 N4 H4 124.7 . . ? C14 N4 H4 124.7 . . ? N1 C1 C2 110.39(14) . . ? N1 C1 H1 124.8 . . ? C2 C1 H1 124.8 . . ? C7 C2 C3 119.58(15) . . ? C7 C2 C1 104.85(13) . . ? C3 C2 C1 135.53(15) . . ? C4 C3 C2 118.23(16) . . ? C4 C3 H3 120.9 . . ? C2 C3 H3 120.9 . . ? C3 C4 C5 121.04(16) . . ? C3 C4 H4A 119.5 . . ? C5 C4 H4A 119.5 . . ? C6 C5 C4 122.26(16) . . ? C6 C5 H5 118.9 . . ? C4 C5 H5 118.9 . . ? C5 C6 C7 116.49(16) . . ? C5 C6 H6 121.8 . . ? C7 C6 H6 121.8 . . ? N2 C7 C6 131.06(15) . . ? N2 C7 C2 106.49(13) . . ? C6 C7 C2 122.38(15) . . ? N3 C8 C9 110.51(14) . . ? N3 C8 H8 124.7 . . ? C9 C8 H8 124.7 . . ? C14 C9 C10 119.64(16) . . ? C14 C9 C8 105.01(14) . . ? C10 C9 C8 135.35(16) . . ? C11 C10 C9 117.94(18) . . ? C11 C10 H10 121.0 . . ? C9 C10 H10 121.0 . . ? C10 C11 C12 121.36(17) . . ? C10 C11 H11 119.3 . . ? C12 C11 H11 119.3 . . ? C13 C12 C11 122.24(18) . . ? C13 C12 H12 118.9 . . ? C11 C12 H12 118.9 . . ? C12 C13 C14 116.49(18) . . ? C12 C13 H13 121.8 . . ? C14 C13 H13 121.8 . . ? N4 C14 C13 131.32(16) . . ? N4 C14 C9 106.37(14) . . ? C13 C14 C9 122.31(15) . . ? S1 C15 H15A 109.5 . . ? S1 C15 H15B 109.5 . . ? H15A C15 H15B 109.5 . . ? S1 C15 H15C 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? S1 C16 H16A 109.5 . . ? S1 C16 H16B 109.5 . . ? H16A C16 H16B 109.5 . . ? S1 C16 H16C 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? S2 C17 H17A 109.5 . . ? S2 C17 H17B 109.5 . . ? H17A C17 H17B 109.5 . . ? S2 C17 H17C 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? S2 C18 H18A 109.5 . . ? S2 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? S2 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? N5 Ru2 N7 86.34(6) . . ? N5 Ru2 S3 176.36(4) . . ? N7 Ru2 S3 91.87(5) . . ? N5 Ru2 S4 88.09(5) . . ? N7 Ru2 S4 173.90(4) . . ? S3 Ru2 S4 93.83(3) . . ? N5 Ru2 Cl4 88.72(4) . . ? N7 Ru2 Cl4 88.97(5) . . ? S3 Ru2 Cl4 88.09(3) . . ? S4 Ru2 Cl4 93.39(3) . . ? N5 Ru2 Cl3 88.75(4) . . ? N7 Ru2 Cl3 89.35(5) . . ? S3 Ru2 Cl3 94.40(3) . . ? S4 Ru2 Cl3 88.05(3) . . ? Cl4 Ru2 Cl3 177.039(15) . . ? O3 S3 C34 106.55(10) . . ? O3 S3 C33 106.66(9) . . ? C34 S3 C33 98.57(11) . . ? O3 S3 Ru2 117.90(6) . . ? C34 S3 Ru2 113.90(7) . . ? C33 S3 Ru2 111.30(7) . . ? O4 S4 C35 106.74(9) . . ? O4 S4 C36 106.12(8) . . ? C35 S4 C36 98.64(10) . . ? O4 S4 Ru2 115.87(6) . . ? C35 S4 Ru2 114.36(7) . . ? C36 S4 Ru2 113.42(7) . . ? C19 N5 N6 107.34(13) . . ? C19 N5 Ru2 129.48(11) . . ? N6 N5 Ru2 123.19(10) . . ? N5 N6 C25 111.24(13) . . ? N5 N6 H6A 124.4 . . ? C25 N6 H6A 124.4 . . ? C26 N7 N8 107.20(13) . . ? C26 N7 Ru2 126.69(11) . . ? N8 N7 Ru2 125.86(11) . . ? N7 N8 C32 110.59(13) . . ? N7 N8 H8A 124.7 . . ? C32 N8 H8A 124.7 . . ? N5 C19 C20 110.50(14) . . ? N5 C19 H19 124.8 . . ? C20 C19 H19 124.8 . . ? C21 C20 C25 120.11(15) . . ? C21 C20 C19 134.92(16) . . ? C25 C20 C19 104.96(14) . . ? C22 C21 C20 117.42(16) . . ? C22 C21 H21 121.3 . . ? C20 C21 H21 121.3 . . ? C21 C22 C23 121.63(16) . . ? C21 C22 H22 119.2 . . ? C23 C22 H22 119.2 . . ? C24 C23 C22 122.25(17) . . ? C24 C23 H23 118.9 . . ? C22 C23 H23 118.9 . . ? C23 C24 C25 116.58(16) . . ? C23 C24 H24 121.7 . . ? C25 C24 H24 121.7 . . ? N6 C25 C24 132.04(15) . . ? N6 C25 C20 105.95(14) . . ? C24 C25 C20 121.99(15) . . ? N7 C26 C27 110.80(14) . . ? N7 C26 H26 124.6 . . ? C27 C26 H26 124.6 . . ? C26 C27 C32 105.56(14) . . ? C26 C27 C28 133.68(16) . . ? C32 C27 C28 120.76(15) . . ? C29 C28 C27 116.89(17) . . ? C29 C28 H28 121.6 . . ? C27 C28 H28 121.6 . . ? C28 C29 C30 122.09(16) . . ? C28 C29 H29 119.0 . . ? C30 C29 H29 119.0 . . ? C31 C30 C29 121.95(16) . . ? C31 C30 H30 119.0 . . ? C29 C30 H30 119.0 . . ? C30 C31 C32 116.67(17) . . ? C30 C31 H31 121.7 . . ? C32 C31 H31 121.7 . . ? N8 C32 C31 132.50(15) . . ? N8 C32 C27 105.85(13) . . ? C31 C32 C27 121.64(15) . . ? S3 C33 H33A 109.5 . . ? S3 C33 H33B 109.5 . . ? H33A C33 H33B 109.5 . . ? S3 C33 H33C 109.5 . . ? H33A C33 H33C 109.5 . . ? H33B C33 H33C 109.5 . . ? S3 C34 H34A 109.5 . . ? S3 C34 H34B 109.5 . . ? H34A C34 H34B 109.5 . . ? S3 C34 H34C 109.5 . . ? H34A C34 H34C 109.5 . . ? H34B C34 H34C 109.5 . . ? S4 C35 H35A 109.5 . . ? S4 C35 H35B 109.5 . . ? H35A C35 H35B 109.5 . . ? S4 C35 H35C 109.5 . . ? H35A C35 H35C 109.5 . . ? H35B C35 H35C 109.5 . . ? S4 C36 H36A 109.5 . . ? S4 C36 H36B 109.5 . . ? H36A C36 H36B 109.5 . . ? S4 C36 H36C 109.5 . . ? H36A C36 H36C 109.5 . . ? H36B C36 H36C 109.5 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag N3 Ru1 S1 O1 15.79(7) . . . . ? N1 Ru1 S1 O1 -6.7(3) . . . . ? S2 Ru1 S1 O1 -166.85(6) . . . . ? Cl1 Ru1 S1 O1 -72.83(7) . . . . ? Cl2 Ru1 S1 O1 104.65(7) . . . . ? N3 Ru1 S1 C16 138.41(8) . . . . ? N1 Ru1 S1 C16 115.9(3) . . . . ? S2 Ru1 S1 C16 -44.24(7) . . . . ? Cl1 Ru1 S1 C16 49.79(7) . . . . ? Cl2 Ru1 S1 C16 -132.73(7) . . . . ? N3 Ru1 S1 C15 -108.36(8) . . . . ? N1 Ru1 S1 C15 -130.8(3) . . . . ? S2 Ru1 S1 C15 69.00(8) . . . . ? Cl1 Ru1 S1 C15 163.03(7) . . . . ? Cl2 Ru1 S1 C15 -19.49(7) . . . . ? N3 Ru1 S2 O2 76.4(8) . . . . ? N1 Ru1 S2 O2 157.52(7) . . . . ? S1 Ru1 S2 O2 -25.10(6) . . . . ? Cl1 Ru1 S2 O2 -113.86(6) . . . . ? Cl2 Ru1 S2 O2 68.70(6) . . . . ? N3 Ru1 S2 C18 -159.4(8) . . . . ? N1 Ru1 S2 C18 -78.22(9) . . . . ? S1 Ru1 S2 C18 99.17(8) . . . . ? Cl1 Ru1 S2 C18 10.40(8) . . . . ? Cl2 Ru1 S2 C18 -167.04(8) . . . . ? N3 Ru1 S2 C17 -47.5(8) . . . . ? N1 Ru1 S2 C17 33.65(8) . . . . ? S1 Ru1 S2 C17 -148.97(7) . . . . ? Cl1 Ru1 S2 C17 122.27(7) . . . . ? Cl2 Ru1 S2 C17 -55.17(7) . . . . ? N3 Ru1 N1 C1 85.31(15) . . . . ? S2 Ru1 N1 C1 -92.02(14) . . . . ? S1 Ru1 N1 C1 107.9(3) . . . . ? Cl1 Ru1 N1 C1 174.03(14) . . . . ? Cl2 Ru1 N1 C1 -3.78(14) . . . . ? N3 Ru1 N1 N2 -81.04(12) . . . . ? S2 Ru1 N1 N2 101.64(11) . . . . ? S1 Ru1 N1 N2 -58.5(3) . . . . ? Cl1 Ru1 N1 N2 7.68(11) . . . . ? Cl2 Ru1 N1 N2 -170.13(11) . . . . ? C1 N1 N2 C7 -0.75(17) . . . . ? Ru1 N1 N2 C7 168.59(10) . . . . ? N1 Ru1 N3 C8 93.51(15) . . . . ? S2 Ru1 N3 C8 174.9(7) . . . . ? S1 Ru1 N3 C8 -83.54(14) . . . . ? Cl1 Ru1 N3 C8 5.10(14) . . . . ? Cl2 Ru1 N3 C8 -177.44(14) . . . . ? N1 Ru1 N3 N4 -91.58(12) . . . . ? S2 Ru1 N3 N4 -10.2(9) . . . . ? S1 Ru1 N3 N4 91.37(12) . . . . ? Cl1 Ru1 N3 N4 -179.99(12) . . . . ? Cl2 Ru1 N3 N4 -2.53(12) . . . . ? C8 N3 N4 C14 0.51(18) . . . . ? Ru1 N3 N4 C14 -175.41(11) . . . . ? N2 N1 C1 C2 0.41(17) . . . . ? Ru1 N1 C1 C2 -167.25(11) . . . . ? N1 C1 C2 C7 0.06(18) . . . . ? N1 C1 C2 C3 177.83(17) . . . . ? C7 C2 C3 C4 0.6(2) . . . . ? C1 C2 C3 C4 -176.93(17) . . . . ? C2 C3 C4 C5 1.0(3) . . . . ? C3 C4 C5 C6 -1.7(3) . . . . ? C4 C5 C6 C7 0.7(3) . . . . ? N1 N2 C7 C6 -175.98(16) . . . . ? N1 N2 C7 C2 0.78(17) . . . . ? C5 C6 C7 N2 177.25(16) . . . . ? C5 C6 C7 C2 0.9(2) . . . . ? C3 C2 C7 N2 -178.70(14) . . . . ? C1 C2 C7 N2 -0.49(16) . . . . ? C3 C2 C7 C6 -1.6(2) . . . . ? C1 C2 C7 C6 176.61(15) . . . . ? N4 N3 C8 C9 -0.18(18) . . . . ? Ru1 N3 C8 C9 175.31(11) . . . . ? N3 C8 C9 C14 -0.20(18) . . . . ? N3 C8 C9 C10 178.94(18) . . . . ? C14 C9 C10 C11 -0.8(3) . . . . ? C8 C9 C10 C11 -179.83(18) . . . . ? C9 C10 C11 C12 -0.6(3) . . . . ? C10 C11 C12 C13 1.3(3) . . . . ? C11 C12 C13 C14 -0.4(3) . . . . ? N3 N4 C14 C13 178.88(18) . . . . ? N3 N4 C14 C9 -0.63(18) . . . . ? C12 C13 C14 N4 179.57(19) . . . . ? C12 C13 C14 C9 -1.0(3) . . . . ? C10 C9 C14 N4 -178.81(15) . . . . ? C8 C9 C14 N4 0.49(17) . . . . ? C10 C9 C14 C13 1.6(3) . . . . ? C8 C9 C14 C13 -179.07(16) . . . . ? N5 Ru2 S3 O3 97.3(6) . . . . ? N7 Ru2 S3 O3 157.68(7) . . . . ? S4 Ru2 S3 O3 -24.49(7) . . . . ? Cl4 Ru2 S3 O3 68.78(7) . . . . ? Cl3 Ru2 S3 O3 -112.83(7) . . . . ? N5 Ru2 S3 C34 -136.7(6) . . . . ? N7 Ru2 S3 C34 -76.36(10) . . . . ? S4 Ru2 S3 C34 101.47(10) . . . . ? Cl4 Ru2 S3 C34 -165.26(10) . . . . ? Cl3 Ru2 S3 C34 13.13(10) . . . . ? N5 Ru2 S3 C33 -26.4(6) . . . . ? N7 Ru2 S3 C33 33.99(8) . . . . ? S4 Ru2 S3 C33 -148.18(7) . . . . ? Cl4 Ru2 S3 C33 -54.91(7) . . . . ? Cl3 Ru2 S3 C33 123.48(7) . . . . ? N5 Ru2 S4 O4 16.01(7) . . . . ? N7 Ru2 S4 O4 -7.9(4) . . . . ? S3 Ru2 S4 O4 -167.08(6) . . . . ? Cl4 Ru2 S4 O4 104.61(6) . . . . ? Cl3 Ru2 S4 O4 -72.80(6) . . . . ? N5 Ru2 S4 C35 -108.80(9) . . . . ? N7 Ru2 S4 C35 -132.7(4) . . . . ? S3 Ru2 S4 C35 68.11(8) . . . . ? Cl4 Ru2 S4 C35 -20.20(7) . . . . ? Cl3 Ru2 S4 C35 162.39(7) . . . . ? N5 Ru2 S4 C36 139.12(8) . . . . ? N7 Ru2 S4 C36 115.2(4) . . . . ? S3 Ru2 S4 C36 -43.97(7) . . . . ? Cl4 Ru2 S4 C36 -132.28(7) . . . . ? Cl3 Ru2 S4 C36 50.31(7) . . . . ? N7 Ru2 N5 C19 -89.52(14) . . . . ? S3 Ru2 N5 C19 -29.0(7) . . . . ? S4 Ru2 N5 C19 92.96(14) . . . . ? Cl4 Ru2 N5 C19 -0.47(13) . . . . ? Cl3 Ru2 N5 C19 -178.94(14) . . . . ? N7 Ru2 N5 N6 90.48(12) . . . . ? S3 Ru2 N5 N6 151.0(5) . . . . ? S4 Ru2 N5 N6 -87.05(12) . . . . ? Cl4 Ru2 N5 N6 179.52(12) . . . . ? Cl3 Ru2 N5 N6 1.05(12) . . . . ? C19 N5 N6 C25 0.10(18) . . . . ? Ru2 N5 N6 C25 -179.89(10) . . . . ? N5 Ru2 N7 C26 -88.45(14) . . . . ? S3 Ru2 N7 C26 94.72(14) . . . . ? S4 Ru2 N7 C26 -64.5(4) . . . . ? Cl4 Ru2 N7 C26 -177.23(13) . . . . ? Cl3 Ru2 N7 C26 0.34(13) . . . . ? N5 Ru2 N7 N8 85.04(13) . . . . ? S3 Ru2 N7 N8 -91.79(13) . . . . ? S4 Ru2 N7 N8 109.0(3) . . . . ? Cl4 Ru2 N7 N8 -3.74(13) . . . . ? Cl3 Ru2 N7 N8 173.82(13) . . . . ? C26 N7 N8 C32 0.38(18) . . . . ? Ru2 N7 N8 C32 -174.15(10) . . . . ? N6 N5 C19 C20 -0.51(18) . . . . ? Ru2 N5 C19 C20 179.49(10) . . . . ? N5 C19 C20 C21 -179.84(17) . . . . ? N5 C19 C20 C25 0.70(17) . . . . ? C25 C20 C21 C22 0.7(2) . . . . ? C19 C20 C21 C22 -178.68(17) . . . . ? C20 C21 C22 C23 0.3(3) . . . . ? C21 C22 C23 C24 -0.6(3) . . . . ? C22 C23 C24 C25 0.0(3) . . . . ? N5 N6 C25 C24 -178.25(17) . . . . ? N5 N6 C25 C20 0.34(18) . . . . ? C23 C24 C25 N6 179.42(17) . . . . ? C23 C24 C25 C20 1.0(3) . . . . ? C21 C20 C25 N6 179.84(15) . . . . ? C19 C20 C25 N6 -0.61(16) . . . . ? C21 C20 C25 C24 -1.4(2) . . . . ? C19 C20 C25 C24 178.15(15) . . . . ? N8 N7 C26 C27 -0.72(18) . . . . ? Ru2 N7 C26 C27 173.76(11) . . . . ? N7 C26 C27 C32 0.77(18) . . . . ? N7 C26 C27 C28 -178.15(18) . . . . ? C26 C27 C28 C29 178.70(18) . . . . ? C32 C27 C28 C29 -0.1(2) . . . . ? C27 C28 C29 C30 0.3(3) . . . . ? C28 C29 C30 C31 0.0(3) . . . . ? C29 C30 C31 C32 -0.4(3) . . . . ? N7 N8 C32 C31 178.89(16) . . . . ? N7 N8 C32 C27 0.09(18) . . . . ? C30 C31 C32 N8 -178.03(17) . . . . ? C30 C31 C32 C27 0.6(2) . . . . ? C26 C27 C32 N8 -0.50(17) . . . . ? C28 C27 C32 N8 178.59(15) . . . . ? C26 C27 C32 C31 -179.46(15) . . . . ? C28 C27 C32 C31 -0.4(2) . . . . ? _diffrn_measured_fraction_theta_max 0.988 _diffrn_reflns_theta_full 30.48 _diffrn_measured_fraction_theta_full 0.988 _refine_diff_density_max 0.645 _refine_diff_density_min -0.897 _refine_diff_density_rms 0.085 data_erre566b _database_code_depnum_ccdc_archive 'CCDC 266043' _audit_creation_method SHELXL-97 _chemical_name_systematic ; cis,cis,cis-dichlorobis(dimethylsulfoxide)bis(indazole)ruthenium(II) ; _chemical_name_common ;cis,cis,cis- dichlorobis(dimethylsulfoxide)bis(indazole)ruthenium(ii) ; _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C18 H24 Cl2 N4 O2 Ru S2' _chemical_formula_weight 564.50 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/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 12.194(2) _cell_length_b 12.888(3) _cell_length_c 14.720(3) _cell_angle_alpha 90.00 _cell_angle_beta 107.68(3) _cell_angle_gamma 90.00 _cell_volume 2204.1(8) _cell_formula_units_Z 4 _cell_measurement_temperature 120(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description block _exptl_crystal_colour yellow _exptl_crystal_size_max 0.11 _exptl_crystal_size_mid 0.11 _exptl_crystal_size_min 0.11 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.701 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1144 _exptl_absorpt_coefficient_mu 1.166 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 120(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 ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 13005 _diffrn_reflns_av_R_equivalents 0.0131 _diffrn_reflns_av_sigmaI/netI 0.0208 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_theta_min 1.91 _diffrn_reflns_theta_max 30.50 _reflns_number_total 6710 _reflns_number_gt 5962 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0225P)^2^+1.7617P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.00138(16) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_number_reflns 6710 _refine_ls_number_parameters 263 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0298 _refine_ls_R_factor_gt 0.0245 _refine_ls_wR_factor_ref 0.0583 _refine_ls_wR_factor_gt 0.0562 _refine_ls_goodness_of_fit_ref 1.094 _refine_ls_restrained_S_all 1.094 _refine_ls_shift/su_max 0.003 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ru1 Ru 0.626533(10) 0.165759(9) 0.862719(8) 0.01329(4) Uani 1 1 d . . . Cl1 Cl 0.72135(3) 0.10780(3) 1.02445(3) 0.02069(8) Uani 1 1 d . . . Cl2 Cl 0.45681(3) 0.18990(3) 0.91235(3) 0.02117(8) Uani 1 1 d . . . S1 S 0.58296(3) 0.00100(3) 0.81212(3) 0.01683(8) Uani 1 1 d . . . S2 S 0.52941(3) 0.23433(3) 0.72080(3) 0.01630(8) Uani 1 1 d . . . O1 O 0.57295(12) -0.01915(10) 0.71083(9) 0.0268(3) Uani 1 1 d . . . O2 O 0.58837(10) 0.24564(10) 0.64596(8) 0.0235(2) Uani 1 1 d . . . N1 N 0.68166(11) 0.31582(10) 0.91278(9) 0.0167(2) Uani 1 1 d . . . N2 N 0.63404(12) 0.36670(11) 0.97230(10) 0.0188(3) Uani 1 1 d . . . H2 H 0.5773 0.3437 0.9898 0.023 Uiso 1 1 calc R . . N3 N 0.78190(11) 0.14838(11) 0.83278(10) 0.0172(3) Uani 1 1 d . . . N4 N 0.79298(11) 0.15853(11) 0.74427(10) 0.0183(3) Uani 1 1 d . . . H4 H 0.7371 0.1701 0.6933 0.022 Uiso 1 1 calc R . . C1 C 0.76567(13) 0.37529(12) 0.90162(11) 0.0174(3) Uani 1 1 d . . . H1 H 0.8118 0.3588 0.8637 0.021 Uiso 1 1 calc R . . C2 C 0.77472(13) 0.46715(12) 0.95573(11) 0.0168(3) Uani 1 1 d . . . C3 C 0.84906(15) 0.55330(13) 0.97290(12) 0.0219(3) Uani 1 1 d . . . H3 H 0.9062 0.5595 0.9434 0.026 Uiso 1 1 calc R . . C4 C 0.83414(16) 0.62789(14) 1.03481(14) 0.0264(4) Uani 1 1 d . . . H4A H 0.8826 0.6853 1.0479 0.032 Uiso 1 1 calc R . . C5 C 0.74674(16) 0.61925(14) 1.07900(13) 0.0265(4) Uani 1 1 d . . . H5 H 0.7392 0.6714 1.1204 0.032 Uiso 1 1 calc R . . C6 C 0.67226(15) 0.53626(14) 1.06282(12) 0.0238(3) Uani 1 1 d . . . H6 H 0.6143 0.5315 1.0916 0.029 Uiso 1 1 calc R . . C7 C 0.68823(13) 0.45924(12) 1.00073(11) 0.0176(3) Uani 1 1 d . . . C8 C 0.88535(14) 0.12887(14) 0.89290(12) 0.0204(3) Uani 1 1 d . . . H8 H 0.9011 0.1176 0.9580 0.024 Uiso 1 1 calc R . . C9 C 0.96797(13) 0.12772(13) 0.84332(12) 0.0185(3) Uani 1 1 d . . . C10 C 1.08801(14) 0.11284(14) 0.86940(14) 0.0258(4) Uani 1 1 d . . . H10 H 1.1301 0.0969 0.9319 0.031 Uiso 1 1 calc R . . C11 C 1.14103(15) 0.12267(15) 0.79974(15) 0.0292(4) Uani 1 1 d . . . H11 H 1.2203 0.1141 0.8155 0.035 Uiso 1 1 calc R . . C12 C 1.07744(16) 0.14545(16) 0.70511(15) 0.0301(4) Uani 1 1 d . . . H12 H 1.1165 0.1535 0.6602 0.036 Uiso 1 1 calc R . . C13 C 0.95981(16) 0.15640(14) 0.67621(13) 0.0251(3) Uani 1 1 d . . . H13 H 0.9183 0.1689 0.6129 0.030 Uiso 1 1 calc R . . C14 C 0.90568(13) 0.14769(12) 0.74771(12) 0.0178(3) Uani 1 1 d . . . C15 C 0.68651(16) -0.08960(14) 0.88005(14) 0.0297(4) Uani 1 1 d . . . H15A H 0.6671 -0.1581 0.8546 0.045 Uiso 1 1 calc R . . H15B H 0.6866 -0.0882 0.9453 0.045 Uiso 1 1 calc R . . H15C H 0.7615 -0.0712 0.8768 0.045 Uiso 1 1 calc R . . C16 C 0.45841(15) -0.05143(14) 0.83390(15) 0.0278(4) Uani 1 1 d . . . H16A H 0.3920 -0.0119 0.7996 0.042 Uiso 1 1 calc R . . H16B H 0.4673 -0.0484 0.9009 0.042 Uiso 1 1 calc R . . H16C H 0.4486 -0.1223 0.8130 0.042 Uiso 1 1 calc R . . C17 C 0.39550(14) 0.17224(14) 0.66437(12) 0.0235(3) Uani 1 1 d . . . H17A H 0.3544 0.2107 0.6086 0.035 Uiso 1 1 calc R . . H17B H 0.3506 0.1695 0.7078 0.035 Uiso 1 1 calc R . . H17C H 0.4093 0.1030 0.6463 0.035 Uiso 1 1 calc R . . C18 C 0.47672(16) 0.36089(14) 0.73471(13) 0.0250(3) Uani 1 1 d . . . H18A H 0.5405 0.4073 0.7591 0.037 Uiso 1 1 calc R . . H18B H 0.4323 0.3577 0.7785 0.037 Uiso 1 1 calc R . . H18C H 0.4291 0.3856 0.6740 0.037 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ru1 0.01204(6) 0.01345(6) 0.01427(6) -0.00111(4) 0.00384(4) -0.00066(4) Cl1 0.02032(17) 0.02357(19) 0.01678(17) 0.00170(14) 0.00353(13) -0.00171(14) Cl2 0.01637(16) 0.02438(19) 0.02498(19) -0.00179(15) 0.00957(14) -0.00082(14) S1 0.01666(16) 0.01498(17) 0.01852(17) -0.00158(13) 0.00485(13) -0.00124(13) S2 0.01532(16) 0.01635(17) 0.01638(17) -0.00067(13) 0.00354(13) 0.00057(13) O1 0.0377(7) 0.0236(6) 0.0205(6) -0.0062(5) 0.0110(5) -0.0042(5) O2 0.0231(6) 0.0297(7) 0.0193(6) 0.0035(5) 0.0088(5) 0.0028(5) N1 0.0171(6) 0.0163(6) 0.0167(6) -0.0015(5) 0.0052(5) -0.0011(5) N2 0.0184(6) 0.0179(6) 0.0221(7) -0.0036(5) 0.0091(5) -0.0015(5) N3 0.0157(6) 0.0179(6) 0.0184(6) -0.0018(5) 0.0057(5) -0.0006(5) N4 0.0150(6) 0.0222(7) 0.0170(6) -0.0005(5) 0.0041(5) 0.0011(5) C1 0.0200(7) 0.0165(7) 0.0167(7) -0.0005(6) 0.0068(6) -0.0012(6) C2 0.0195(7) 0.0134(7) 0.0162(7) 0.0007(5) 0.0035(5) 0.0014(5) C3 0.0228(8) 0.0177(7) 0.0244(8) 0.0004(6) 0.0060(6) -0.0030(6) C4 0.0285(9) 0.0158(8) 0.0317(9) -0.0033(7) 0.0046(7) -0.0035(7) C5 0.0309(9) 0.0198(8) 0.0268(9) -0.0078(7) 0.0056(7) 0.0036(7) C6 0.0253(8) 0.0228(8) 0.0248(8) -0.0038(6) 0.0101(7) 0.0035(6) C7 0.0182(7) 0.0157(7) 0.0175(7) 0.0009(5) 0.0035(6) 0.0016(5) C8 0.0166(7) 0.0247(8) 0.0191(7) 0.0002(6) 0.0042(6) 0.0000(6) C9 0.0157(7) 0.0164(7) 0.0223(8) -0.0007(6) 0.0043(6) -0.0006(6) C10 0.0166(7) 0.0251(9) 0.0311(9) -0.0024(7) 0.0005(6) 0.0008(6) C11 0.0151(7) 0.0264(9) 0.0474(11) -0.0092(8) 0.0113(7) -0.0008(6) C12 0.0260(9) 0.0305(10) 0.0410(11) -0.0074(8) 0.0208(8) -0.0028(7) C13 0.0251(8) 0.0277(9) 0.0254(8) -0.0032(7) 0.0119(7) -0.0009(7) C14 0.0159(7) 0.0165(7) 0.0214(7) -0.0028(6) 0.0061(6) -0.0009(5) C15 0.0266(9) 0.0188(8) 0.0372(10) -0.0018(7) -0.0002(7) 0.0041(7) C16 0.0252(8) 0.0210(8) 0.0403(10) -0.0013(7) 0.0145(8) -0.0060(7) C17 0.0169(7) 0.0262(9) 0.0223(8) 0.0003(6) -0.0018(6) -0.0020(6) C18 0.0290(9) 0.0180(8) 0.0245(8) 0.0001(6) 0.0029(7) 0.0068(7) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ru1 N3 2.0835(14) . ? Ru1 N1 2.1057(14) . ? Ru1 S2 2.2461(8) . ? Ru1 S1 2.2596(6) . ? Ru1 Cl2 2.4150(6) . ? Ru1 Cl1 2.4271(8) . ? S1 O1 1.4815(13) . ? S1 C16 1.7781(18) . ? S1 C15 1.7862(18) . ? S2 O2 1.4942(13) . ? S2 C17 1.7813(17) . ? S2 C18 1.7875(18) . ? N1 C1 1.329(2) . ? N1 N2 1.3579(19) . ? N2 C7 1.366(2) . ? N2 H2 0.8600 . ? N3 C8 1.326(2) . ? N3 N4 1.3563(19) . ? N4 C14 1.367(2) . ? N4 H4 0.8600 . ? C1 C2 1.412(2) . ? C1 H1 0.9300 . ? C2 C3 1.407(2) . ? C2 C7 1.409(2) . ? C3 C4 1.374(3) . ? C3 H3 0.9300 . ? C4 C5 1.411(3) . ? C4 H4A 0.9300 . ? C5 C6 1.376(3) . ? C5 H5 0.9300 . ? C6 C7 1.402(2) . ? C6 H6 0.9300 . ? C8 C9 1.412(2) . ? C8 H8 0.9300 . ? C9 C14 1.405(2) . ? C9 C10 1.409(2) . ? C10 C11 1.374(3) . ? C10 H10 0.9300 . ? C11 C12 1.404(3) . ? C11 H11 0.9300 . ? C12 C13 1.374(3) . ? C12 H12 0.9300 . ? C13 C14 1.406(2) . ? C13 H13 0.9300 . ? C15 H15A 0.9600 . ? C15 H15B 0.9600 . ? C15 H15C 0.9600 . ? C16 H16A 0.9600 . ? C16 H16B 0.9600 . ? C16 H16C 0.9600 . ? C17 H17A 0.9600 . ? C17 H17B 0.9600 . ? C17 H17C 0.9600 . ? C18 H18A 0.9600 . ? C18 H18B 0.9600 . ? C18 H18C 0.9600 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N3 Ru1 N1 87.63(5) . . ? N3 Ru1 S2 95.86(4) . . ? N1 Ru1 S2 89.21(4) . . ? N3 Ru1 S1 88.12(4) . . ? N1 Ru1 S1 175.24(4) . . ? S2 Ru1 S1 93.35(2) . . ? N3 Ru1 Cl2 174.69(4) . . ? N1 Ru1 Cl2 89.29(4) . . ? S2 Ru1 Cl2 88.42(3) . . ? S1 Ru1 Cl2 94.786(16) . . ? N3 Ru1 Cl1 88.94(5) . . ? N1 Ru1 Cl1 86.16(4) . . ? S2 Ru1 Cl1 173.198(15) . . ? S1 Ru1 Cl1 91.62(2) . . ? Cl2 Ru1 Cl1 86.54(3) . . ? O1 S1 C16 107.52(9) . . ? O1 S1 C15 106.08(9) . . ? C16 S1 C15 98.51(10) . . ? O1 S1 Ru1 115.83(6) . . ? C16 S1 Ru1 115.21(7) . . ? C15 S1 Ru1 111.98(7) . . ? O2 S2 C17 106.16(8) . . ? O2 S2 C18 105.40(8) . . ? C17 S2 C18 98.79(9) . . ? O2 S2 Ru1 119.22(5) . . ? C17 S2 Ru1 114.00(7) . . ? C18 S2 Ru1 111.03(6) . . ? C1 N1 N2 107.33(13) . . ? C1 N1 Ru1 131.50(11) . . ? N2 N1 Ru1 121.04(10) . . ? N1 N2 C7 110.94(13) . . ? N1 N2 H2 124.5 . . ? C7 N2 H2 124.5 . . ? C8 N3 N4 107.89(13) . . ? C8 N3 Ru1 128.38(11) . . ? N4 N3 Ru1 123.71(10) . . ? N3 N4 C14 110.30(13) . . ? N3 N4 H4 124.9 . . ? C14 N4 H4 124.9 . . ? N1 C1 C2 110.18(14) . . ? N1 C1 H1 124.9 . . ? C2 C1 H1 124.9 . . ? C3 C2 C7 120.40(15) . . ? C3 C2 C1 134.31(16) . . ? C7 C2 C1 105.25(14) . . ? C4 C3 C2 117.60(16) . . ? C4 C3 H3 121.2 . . ? C2 C3 H3 121.2 . . ? C3 C4 C5 121.40(16) . . ? C3 C4 H4A 119.3 . . ? C5 C4 H4A 119.3 . . ? C6 C5 C4 122.17(16) . . ? C6 C5 H5 118.9 . . ? C4 C5 H5 118.9 . . ? C5 C6 C7 116.61(16) . . ? C5 C6 H6 121.7 . . ? C7 C6 H6 121.7 . . ? N2 C7 C6 131.88(15) . . ? N2 C7 C2 106.29(14) . . ? C6 C7 C2 121.81(15) . . ? N3 C8 C9 109.90(14) . . ? N3 C8 H8 125.1 . . ? C9 C8 H8 125.1 . . ? C14 C9 C10 119.91(16) . . ? C14 C9 C8 105.20(14) . . ? C10 C9 C8 134.89(16) . . ? C11 C10 C9 117.99(17) . . ? C11 C10 H10 121.0 . . ? C9 C10 H10 121.0 . . ? C10 C11 C12 121.09(16) . . ? C10 C11 H11 119.5 . . ? C12 C11 H11 119.5 . . ? C13 C12 C11 122.59(17) . . ? C13 C12 H12 118.7 . . ? C11 C12 H12 118.7 . . ? C12 C13 C14 116.31(17) . . ? C12 C13 H13 121.8 . . ? C14 C13 H13 121.8 . . ? N4 C14 C9 106.70(14) . . ? N4 C14 C13 131.24(16) . . ? C9 C14 C13 122.03(15) . . ? S1 C15 H15A 109.5 . . ? S1 C15 H15B 109.5 . . ? H15A C15 H15B 109.5 . . ? S1 C15 H15C 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? S1 C16 H16A 109.5 . . ? S1 C16 H16B 109.5 . . ? H16A C16 H16B 109.5 . . ? S1 C16 H16C 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? S2 C17 H17A 109.5 . . ? S2 C17 H17B 109.5 . . ? H17A C17 H17B 109.5 . . ? S2 C17 H17C 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? S2 C18 H18A 109.5 . . ? S2 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? S2 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag N3 Ru1 S1 O1 -62.52(8) . . . . ? N1 Ru1 S1 O1 -89.2(5) . . . . ? S2 Ru1 S1 O1 33.24(6) . . . . ? Cl2 Ru1 S1 O1 121.94(7) . . . . ? Cl1 Ru1 S1 O1 -151.40(6) . . . . ? N3 Ru1 S1 C16 170.79(8) . . . . ? N1 Ru1 S1 C16 144.1(5) . . . . ? S2 Ru1 S1 C16 -93.45(8) . . . . ? Cl2 Ru1 S1 C16 -4.76(8) . . . . ? Cl1 Ru1 S1 C16 81.90(8) . . . . ? N3 Ru1 S1 C15 59.30(9) . . . . ? N1 Ru1 S1 C15 32.6(5) . . . . ? S2 Ru1 S1 C15 155.05(8) . . . . ? Cl2 Ru1 S1 C15 -116.25(8) . . . . ? Cl1 Ru1 S1 C15 -29.59(8) . . . . ? N3 Ru1 S2 O2 2.54(7) . . . . ? N1 Ru1 S2 O2 90.08(7) . . . . ? S1 Ru1 S2 O2 -85.91(6) . . . . ? Cl2 Ru1 S2 O2 179.39(6) . . . . ? Cl1 Ru1 S2 O2 137.19(13) . . . . ? N3 Ru1 S2 C17 129.28(8) . . . . ? N1 Ru1 S2 C17 -143.19(8) . . . . ? S1 Ru1 S2 C17 40.83(7) . . . . ? Cl2 Ru1 S2 C17 -53.88(7) . . . . ? Cl1 Ru1 S2 C17 -96.08(14) . . . . ? N3 Ru1 S2 C18 -120.21(8) . . . . ? N1 Ru1 S2 C18 -32.68(8) . . . . ? S1 Ru1 S2 C18 151.34(7) . . . . ? Cl2 Ru1 S2 C18 56.63(7) . . . . ? Cl1 Ru1 S2 C18 14.43(15) . . . . ? N3 Ru1 N1 C1 15.45(15) . . . . ? S2 Ru1 N1 C1 -80.45(14) . . . . ? S1 Ru1 N1 C1 42.1(5) . . . . ? Cl2 Ru1 N1 C1 -168.88(14) . . . . ? Cl1 Ru1 N1 C1 104.54(14) . . . . ? N3 Ru1 N1 N2 -159.97(12) . . . . ? S2 Ru1 N1 N2 104.14(11) . . . . ? S1 Ru1 N1 N2 -133.3(4) . . . . ? Cl2 Ru1 N1 N2 15.71(11) . . . . ? Cl1 Ru1 N1 N2 -70.87(11) . . . . ? C1 N1 N2 C7 -0.63(18) . . . . ? Ru1 N1 N2 C7 175.77(10) . . . . ? N1 Ru1 N3 C8 77.36(15) . . . . ? S2 Ru1 N3 C8 166.32(14) . . . . ? S1 Ru1 N3 C8 -100.51(14) . . . . ? Cl2 Ru1 N3 C8 22.8(5) . . . . ? Cl1 Ru1 N3 C8 -8.85(14) . . . . ? N1 Ru1 N3 N4 -100.83(12) . . . . ? S2 Ru1 N3 N4 -11.87(12) . . . . ? S1 Ru1 N3 N4 81.30(12) . . . . ? Cl2 Ru1 N3 N4 -155.4(4) . . . . ? Cl1 Ru1 N3 N4 172.96(12) . . . . ? C8 N3 N4 C14 -1.37(18) . . . . ? Ru1 N3 N4 C14 177.14(10) . . . . ? N2 N1 C1 C2 0.62(18) . . . . ? Ru1 N1 C1 C2 -175.27(11) . . . . ? N1 C1 C2 C3 177.27(17) . . . . ? N1 C1 C2 C7 -0.38(18) . . . . ? C7 C2 C3 C4 0.3(2) . . . . ? C1 C2 C3 C4 -177.08(18) . . . . ? C2 C3 C4 C5 -0.6(3) . . . . ? C3 C4 C5 C6 0.1(3) . . . . ? C4 C5 C6 C7 0.8(3) . . . . ? N1 N2 C7 C6 -178.10(17) . . . . ? N1 N2 C7 C2 0.39(17) . . . . ? C5 C6 C7 N2 177.16(17) . . . . ? C5 C6 C7 C2 -1.1(2) . . . . ? C3 C2 C7 N2 -178.06(14) . . . . ? C1 C2 C7 N2 -0.01(17) . . . . ? C3 C2 C7 C6 0.6(2) . . . . ? C1 C2 C7 C6 178.67(15) . . . . ? N4 N3 C8 C9 1.01(19) . . . . ? Ru1 N3 C8 C9 -177.41(11) . . . . ? N3 C8 C9 C14 -0.31(19) . . . . ? N3 C8 C9 C10 179.05(19) . . . . ? C14 C9 C10 C11 2.6(3) . . . . ? C8 C9 C10 C11 -176.72(19) . . . . ? C9 C10 C11 C12 -0.9(3) . . . . ? C10 C11 C12 C13 -1.8(3) . . . . ? C11 C12 C13 C14 2.5(3) . . . . ? N3 N4 C14 C9 1.16(18) . . . . ? N3 N4 C14 C13 -176.77(17) . . . . ? C10 C9 C14 N4 -179.99(15) . . . . ? C8 C9 C14 N4 -0.51(18) . . . . ? C10 C9 C14 C13 -1.8(3) . . . . ? C8 C9 C14 C13 177.65(16) . . . . ? C12 C13 C14 N4 176.96(17) . . . . ? C12 C13 C14 C9 -0.7(3) . . . . ? _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 30.50 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 0.678 _refine_diff_density_min -0.724 _refine_diff_density_rms 0.077 data_erre676b _database_code_depnum_ccdc_archive 'CCDC 266044' _audit_creation_method SHELXL-97 _chemical_name_systematic ; trans,trans,trans-dichlorobis(dimethylsulfoxide)bis(indazole)ruthenium(II) ; _chemical_name_common ;trans,trans,trans- dichlorobis(dimethylsulfoxide)bis(indazole)ruthenium(ii) ; _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C22 H36 Cl2 N4 O4 Ru S4' _chemical_formula_weight 720.76 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 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 27.0678(5) _cell_length_b 7.8991(5) _cell_length_c 14.0096(3) _cell_angle_alpha 90.00 _cell_angle_beta 94.1198(12) _cell_angle_gamma 90.00 _cell_volume 2987.7(2) _cell_formula_units_Z 4 _cell_measurement_temperature 120(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description plate _exptl_crystal_colour yellow _exptl_crystal_size_max 0.17 _exptl_crystal_size_mid 0.17 _exptl_crystal_size_min 0.06 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.602 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1480 _exptl_absorpt_coefficient_mu 1.019 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 120(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 ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 8663 _diffrn_reflns_av_R_equivalents 0.0172 _diffrn_reflns_av_sigmaI/netI 0.0264 _diffrn_reflns_limit_h_min -38 _diffrn_reflns_limit_h_max 38 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_theta_min 2.69 _diffrn_reflns_theta_max 30.50 _reflns_number_total 4525 _reflns_number_gt 4035 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0649P)^2^+18.0394P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.0015(2) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_number_reflns 4525 _refine_ls_number_parameters 170 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0529 _refine_ls_R_factor_gt 0.0457 _refine_ls_wR_factor_ref 0.1258 _refine_ls_wR_factor_gt 0.1206 _refine_ls_goodness_of_fit_ref 1.076 _refine_ls_restrained_S_all 1.076 _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 Ru1 Ru 0.2500 0.2500 0.0000 0.01062(10) Uani 1 2 d S . . S1 S 0.25226(2) 0.07994(8) 0.13319(5) 0.01318(14) Uani 1 1 d . . . Cl1 Cl 0.20343(2) 0.03301(9) -0.08621(5) 0.01682(15) Uani 1 1 d . . . O1 O 0.26902(9) 0.1546(3) 0.22708(15) 0.0211(4) Uani 1 1 d . . . N1 N 0.31552(8) 0.1475(3) -0.04401(16) 0.0137(4) Uani 1 1 d . . . N2 N 0.31702(9) 0.0355(3) -0.11747(17) 0.0163(5) Uani 1 1 d . . . H2 H 0.2914 -0.0075 -0.1484 0.020 Uiso 1 1 calc R . . C1 C 0.36204(10) 0.1842(4) -0.01402(19) 0.0142(5) Uani 1 1 d . . . H1 H 0.3713 0.2573 0.0362 0.017 Uiso 1 1 calc R . . C2 C 0.39529(10) 0.0964(4) -0.0693(2) 0.0153(5) Uani 1 1 d . . . C3 C 0.44733(11) 0.0900(4) -0.0698(2) 0.0217(6) Uani 1 1 d . . . H3 H 0.4676 0.1536 -0.0271 0.026 Uiso 1 1 calc R . . C4 C 0.46687(11) -0.0142(4) -0.1361(2) 0.0243(6) Uani 1 1 d . . . H4 H 0.5011 -0.0206 -0.1381 0.029 Uiso 1 1 calc R . . C5 C 0.43646(12) -0.1119(4) -0.2013(2) 0.0230(6) Uani 1 1 d . . . H5 H 0.4512 -0.1815 -0.2446 0.028 Uiso 1 1 calc R . . C6 C 0.38561(12) -0.1069(4) -0.2024(2) 0.0204(6) Uani 1 1 d . . . H6 H 0.3657 -0.1714 -0.2454 0.024 Uiso 1 1 calc R . . C7 C 0.36510(10) 0.0007(4) -0.1353(2) 0.0153(5) Uani 1 1 d . . . C8 C 0.28882(13) -0.1039(4) 0.1181(2) 0.0232(6) Uani 1 1 d . . . H8A H 0.3222 -0.0709 0.1081 0.035 Uiso 1 1 calc R . . H8B H 0.2753 -0.1667 0.0636 0.035 Uiso 1 1 calc R . . H8C H 0.2887 -0.1733 0.1743 0.035 Uiso 1 1 calc R . . C9 C 0.19393(12) -0.0162(5) 0.1497(2) 0.0255(7) Uani 1 1 d . . . H9A H 0.1697 0.0701 0.1587 0.038 Uiso 1 1 calc R . . H9B H 0.1969 -0.0882 0.2050 0.038 Uiso 1 1 calc R . . H9C H 0.1837 -0.0823 0.0943 0.038 Uiso 1 1 calc R . . S2 S 0.04116(6) 0.0532(2) 0.37211(11) 0.0616(4) Uani 1 1 d . . . O2 O 0.0423(2) -0.1169(6) 0.3883(3) 0.0836(16) Uani 1 1 d . . . C10 C 0.08044(19) 0.1065(7) 0.2843(4) 0.0540(13) Uani 1 1 d . . . H10A H 0.0677 0.0608 0.2240 0.081 Uiso 1 1 calc R . . H10B H 0.1128 0.0608 0.3007 0.081 Uiso 1 1 calc R . . H10C H 0.0826 0.2275 0.2795 0.081 Uiso 1 1 calc R . . C11 C 0.07290(18) 0.1511(8) 0.4695(4) 0.0541(13) Uani 1 1 d . . . H11A H 0.0556 0.1320 0.5260 0.081 Uiso 1 1 calc R . . H11B H 0.0749 0.2705 0.4577 0.081 Uiso 1 1 calc R . . H11C H 0.1057 0.1047 0.4785 0.081 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ru1 0.01048(15) 0.01024(15) 0.01127(15) -0.00122(9) 0.00155(10) 0.00032(9) S1 0.0146(3) 0.0129(3) 0.0122(3) 0.0000(2) 0.0016(2) 0.0004(2) Cl1 0.0181(3) 0.0154(3) 0.0169(3) -0.0040(2) 0.0013(2) -0.0035(2) O1 0.0308(11) 0.0193(10) 0.0131(9) -0.0025(8) 0.0006(8) -0.0013(9) N1 0.0130(10) 0.0132(10) 0.0154(10) -0.0013(8) 0.0035(8) 0.0017(8) N2 0.0147(10) 0.0192(11) 0.0153(10) -0.0046(9) 0.0022(8) 0.0010(9) C1 0.0133(11) 0.0144(12) 0.0149(11) -0.0019(9) 0.0012(9) 0.0001(9) C2 0.0144(11) 0.0167(12) 0.0151(12) 0.0012(10) 0.0026(9) 0.0027(10) C3 0.0137(12) 0.0261(15) 0.0256(15) 0.0020(12) 0.0032(10) 0.0004(11) C4 0.0142(12) 0.0296(16) 0.0299(16) 0.0027(13) 0.0073(11) 0.0040(11) C5 0.0240(14) 0.0226(15) 0.0237(14) -0.0008(11) 0.0102(11) 0.0061(12) C6 0.0233(14) 0.0195(14) 0.0192(13) -0.0033(10) 0.0074(11) 0.0013(11) C7 0.0137(11) 0.0153(12) 0.0172(12) 0.0003(10) 0.0034(9) 0.0020(9) C8 0.0323(16) 0.0164(13) 0.0215(14) 0.0025(11) 0.0066(12) 0.0091(12) C9 0.0206(14) 0.0320(17) 0.0240(15) 0.0101(13) 0.0017(11) -0.0067(12) S2 0.0706(9) 0.0599(8) 0.0548(8) -0.0048(6) 0.0081(7) -0.0058(7) O2 0.141(4) 0.056(3) 0.057(2) -0.019(2) 0.033(3) -0.044(3) C10 0.050(3) 0.062(3) 0.050(3) 0.025(2) 0.004(2) 0.002(2) C11 0.044(2) 0.065(3) 0.052(3) -0.032(3) -0.006(2) 0.009(2) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ru1 N1 2.083(2) 7 ? Ru1 N1 2.083(2) . ? Ru1 S1 2.2964(6) 7 ? Ru1 S1 2.2964(6) . ? Ru1 Cl1 2.4014(6) 7 ? Ru1 Cl1 2.4014(6) . ? S1 O1 1.483(2) . ? S1 C8 1.778(3) . ? S1 C9 1.782(3) . ? N1 C1 1.330(3) . ? N1 N2 1.360(3) . ? N2 C7 1.371(3) . ? N2 H2 0.8600 . ? C1 C2 1.411(4) . ? C1 H1 0.9300 . ? C2 C7 1.409(4) . ? C2 C3 1.410(4) . ? C3 C4 1.374(5) . ? C3 H3 0.9300 . ? C4 C5 1.414(5) . ? C4 H4 0.9300 . ? C5 C6 1.376(4) . ? C5 H5 0.9300 . ? C6 C7 1.411(4) . ? C6 H6 0.9300 . ? C8 H8A 0.9600 . ? C8 H8B 0.9600 . ? C8 H8C 0.9600 . ? C9 H9A 0.9600 . ? C9 H9B 0.9600 . ? C9 H9C 0.9600 . ? S2 O2 1.362(5) . ? S2 C10 1.735(5) . ? S2 C11 1.741(5) . ? C10 H10A 0.9600 . ? C10 H10B 0.9600 . ? C10 H10C 0.9600 . ? C11 H11A 0.9600 . ? C11 H11B 0.9600 . ? C11 H11C 0.9600 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N1 Ru1 N1 180.00(17) 7 . ? N1 Ru1 S1 92.27(7) 7 7 ? N1 Ru1 S1 87.73(7) . 7 ? N1 Ru1 S1 87.73(7) 7 . ? N1 Ru1 S1 92.27(7) . . ? S1 Ru1 S1 180.00(4) 7 . ? N1 Ru1 Cl1 90.06(7) 7 7 ? N1 Ru1 Cl1 89.94(7) . 7 ? S1 Ru1 Cl1 88.48(2) 7 7 ? S1 Ru1 Cl1 91.52(2) . 7 ? N1 Ru1 Cl1 89.94(7) 7 . ? N1 Ru1 Cl1 90.06(7) . . ? S1 Ru1 Cl1 91.52(2) 7 . ? S1 Ru1 Cl1 88.48(2) . . ? Cl1 Ru1 Cl1 180.00(4) 7 . ? O1 S1 C8 107.04(15) . . ? O1 S1 C9 105.77(15) . . ? C8 S1 C9 99.98(17) . . ? O1 S1 Ru1 118.48(9) . . ? C8 S1 Ru1 111.31(11) . . ? C9 S1 Ru1 112.50(11) . . ? C1 N1 N2 107.6(2) . . ? C1 N1 Ru1 128.94(19) . . ? N2 N1 Ru1 123.32(17) . . ? N1 N2 C7 110.4(2) . . ? N1 N2 H2 124.8 . . ? C7 N2 H2 124.8 . . ? N1 C1 C2 110.3(2) . . ? N1 C1 H1 124.9 . . ? C2 C1 H1 124.9 . . ? C7 C2 C3 120.6(3) . . ? C7 C2 C1 105.1(2) . . ? C3 C2 C1 134.3(3) . . ? C4 C3 C2 117.3(3) . . ? C4 C3 H3 121.3 . . ? C2 C3 H3 121.3 . . ? C3 C4 C5 121.9(3) . . ? C3 C4 H4 119.0 . . ? C5 C4 H4 119.0 . . ? C6 C5 C4 121.8(3) . . ? C6 C5 H5 119.1 . . ? C4 C5 H5 119.1 . . ? C5 C6 C7 116.8(3) . . ? C5 C6 H6 121.6 . . ? C7 C6 H6 121.6 . . ? N2 C7 C2 106.7(2) . . ? N2 C7 C6 131.8(3) . . ? C2 C7 C6 121.6(3) . . ? S1 C8 H8A 109.5 . . ? S1 C8 H8B 109.5 . . ? H8A C8 H8B 109.5 . . ? S1 C8 H8C 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? S1 C9 H9A 109.5 . . ? S1 C9 H9B 109.5 . . ? H9A C9 H9B 109.5 . . ? S1 C9 H9C 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? O2 S2 C10 110.5(3) . . ? O2 S2 C11 107.7(3) . . ? C10 S2 C11 98.9(3) . . ? S2 C10 H10A 109.5 . . ? S2 C10 H10B 109.5 . . ? H10A C10 H10B 109.5 . . ? S2 C10 H10C 109.5 . . ? H10A C10 H10C 109.5 . . ? H10B C10 H10C 109.5 . . ? S2 C11 H11A 109.5 . . ? S2 C11 H11B 109.5 . . ? H11A C11 H11B 109.5 . . ? S2 C11 H11C 109.5 . . ? H11A C11 H11C 109.5 . . ? H11B C11 H11C 109.5 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag N1 Ru1 S1 O1 -77.81(13) 7 . . . ? N1 Ru1 S1 O1 102.19(13) . . . . ? S1 Ru1 S1 O1 -119(64) 7 . . . ? Cl1 Ru1 S1 O1 12.19(11) 7 . . . ? Cl1 Ru1 S1 O1 -167.81(11) . . . . ? N1 Ru1 S1 C8 157.48(14) 7 . . . ? N1 Ru1 S1 C8 -22.52(14) . . . . ? S1 Ru1 S1 C8 117(64) 7 . . . ? Cl1 Ru1 S1 C8 -112.52(13) 7 . . . ? Cl1 Ru1 S1 C8 67.48(13) . . . . ? N1 Ru1 S1 C9 46.21(15) 7 . . . ? N1 Ru1 S1 C9 -133.79(15) . . . . ? S1 Ru1 S1 C9 5(64) 7 . . . ? Cl1 Ru1 S1 C9 136.21(14) 7 . . . ? Cl1 Ru1 S1 C9 -43.79(14) . . . . ? N1 Ru1 N1 C1 -162(37) 7 . . . ? S1 Ru1 N1 C1 99.1(2) 7 . . . ? S1 Ru1 N1 C1 -80.9(2) . . . . ? Cl1 Ru1 N1 C1 10.7(2) 7 . . . ? Cl1 Ru1 N1 C1 -169.3(2) . . . . ? N1 Ru1 N1 N2 24(37) 7 . . . ? S1 Ru1 N1 N2 -75.3(2) 7 . . . ? S1 Ru1 N1 N2 104.7(2) . . . . ? Cl1 Ru1 N1 N2 -163.8(2) 7 . . . ? Cl1 Ru1 N1 N2 16.2(2) . . . . ? C1 N1 N2 C7 -0.4(3) . . . . ? Ru1 N1 N2 C7 175.06(18) . . . . ? N2 N1 C1 C2 0.7(3) . . . . ? Ru1 N1 C1 C2 -174.44(19) . . . . ? N1 C1 C2 C7 -0.7(3) . . . . ? N1 C1 C2 C3 178.9(3) . . . . ? C7 C2 C3 C4 -0.8(4) . . . . ? C1 C2 C3 C4 179.7(3) . . . . ? C2 C3 C4 C5 -0.2(5) . . . . ? C3 C4 C5 C6 0.5(5) . . . . ? C4 C5 C6 C7 0.0(5) . . . . ? N1 N2 C7 C2 0.0(3) . . . . ? N1 N2 C7 C6 179.3(3) . . . . ? C3 C2 C7 N2 -179.2(3) . . . . ? C1 C2 C7 N2 0.4(3) . . . . ? C3 C2 C7 C6 1.4(4) . . . . ? C1 C2 C7 C6 -179.0(3) . . . . ? C5 C6 C7 N2 179.8(3) . . . . ? C5 C6 C7 C2 -1.0(4) . . . . ? _diffrn_measured_fraction_theta_max 0.994 _diffrn_reflns_theta_full 30.50 _diffrn_measured_fraction_theta_full 0.994 _refine_diff_density_max 1.302 _refine_diff_density_min -2.540 _refine_diff_density_rms 0.142 data_erre740b _database_code_depnum_ccdc_archive 'CCDC 266045' _audit_creation_method SHELXL-97 _chemical_name_systematic ; trans-dichlorobis(dimethylsulfoxide)amidineruthenium(II) monohydrate ; _chemical_name_common ;trans-dichlorobis(dimethylsulfoxide)amidineruthenium(ii) monohydrate ; _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C13 H23 Cl2 N3 O3 Ru S2' _chemical_formula_weight 505.43 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 17.726(4) _cell_length_b 8.367(2) _cell_length_c 14.415(3) _cell_angle_alpha 90.00 _cell_angle_beta 113.56(3) _cell_angle_gamma 90.00 _cell_volume 1959.7(8) _cell_formula_units_Z 4 _cell_measurement_temperature 120(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description needle _exptl_crystal_colour orange _exptl_crystal_size_max 0.28 _exptl_crystal_size_mid 0.17 _exptl_crystal_size_min 0.08 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.713 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1024 _exptl_absorpt_coefficient_mu 1.302 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 120(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 ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 11323 _diffrn_reflns_av_R_equivalents 0.0135 _diffrn_reflns_av_sigmaI/netI 0.0212 _diffrn_reflns_limit_h_min -25 _diffrn_reflns_limit_h_max 25 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_theta_min 2.74 _diffrn_reflns_theta_max 30.50 _reflns_number_total 5945 _reflns_number_gt 5337 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0286P)^2^+1.3854P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 5945 _refine_ls_number_parameters 226 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0285 _refine_ls_R_factor_gt 0.0239 _refine_ls_wR_factor_ref 0.0592 _refine_ls_wR_factor_gt 0.0569 _refine_ls_goodness_of_fit_ref 1.082 _refine_ls_restrained_S_all 1.082 _refine_ls_shift/su_max 0.016 _refine_ls_shift/su_mean 0.001 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ru1 Ru 0.719836(7) 0.787752(14) 0.427958(8) 0.00859(4) Uani 1 1 d . . . Cl1 Cl 0.62189(2) 0.59310(5) 0.32564(3) 0.01554(8) Uani 1 1 d . . . Cl2 Cl 0.82772(2) 0.96196(5) 0.53373(3) 0.01563(8) Uani 1 1 d . . . S1 S 0.68890(2) 0.94900(4) 0.29122(3) 0.01197(7) Uani 1 1 d . . . S2 S 0.62926(2) 0.90994(4) 0.47738(3) 0.01130(7) Uani 1 1 d . . . O1 O 0.73212(8) 0.90397(15) 0.22461(9) 0.0191(2) Uani 1 1 d . . . O2 O 0.58834(7) 1.06022(14) 0.42627(9) 0.0184(2) Uani 1 1 d . . . N1 N 0.80782(7) 0.65053(15) 0.40041(9) 0.0107(2) Uani 1 1 d . . . N2 N 0.83639(8) 0.52179(15) 0.46656(9) 0.0114(2) Uani 1 1 d . . . N3 N 0.75708(8) 0.62016(15) 0.54325(10) 0.0117(2) Uani 1 1 d . . . H3 H 0.7386 0.6235 0.5901 0.014 Uiso 1 1 calc R . . C1 C 0.84202(9) 0.64103(19) 0.33485(11) 0.0127(3) Uani 1 1 d . . . H1 H 0.8332 0.7133 0.2825 0.015 Uiso 1 1 calc R . . C2 C 0.89461(9) 0.50480(19) 0.35491(11) 0.0131(3) Uani 1 1 d . . . C3 C 0.94465(10) 0.4424(2) 0.30895(12) 0.0163(3) Uani 1 1 d . . . H3A H 0.9467 0.4897 0.2516 0.020 Uiso 1 1 calc R . . C4 C 0.99071(10) 0.3083(2) 0.35174(13) 0.0182(3) Uani 1 1 d . . . H4 H 1.0256 0.2661 0.3239 0.022 Uiso 1 1 calc R . . C5 C 0.98580(10) 0.2343(2) 0.43671(13) 0.0182(3) Uani 1 1 d . . . H5 H 1.0172 0.1434 0.4633 0.022 Uiso 1 1 calc R . . C6 C 0.93573(10) 0.29223(19) 0.48217(13) 0.0156(3) Uani 1 1 d . . . H6 H 0.9323 0.2416 0.5378 0.019 Uiso 1 1 calc R . . C7 C 0.89066(9) 0.43049(18) 0.44049(11) 0.0117(3) Uani 1 1 d . . . C8 C 0.83781(11) 0.3794(2) 0.61859(12) 0.0179(3) Uani 1 1 d . . . H8A H 0.8141 0.3898 0.6676 0.027 Uiso 1 1 calc R . . H8B H 0.8967 0.3843 0.6521 0.027 Uiso 1 1 calc R . . H8C H 0.8219 0.2787 0.5843 0.027 Uiso 1 1 calc R . . C9 C 0.80792(9) 0.51186(18) 0.54357(11) 0.0122(3) Uani 1 1 d . . . C10 C 0.58234(10) 0.9583(2) 0.21020(12) 0.0200(3) Uani 1 1 d . . . H10A H 0.5618 0.8522 0.1897 0.030 Uiso 1 1 calc R . . H10B H 0.5752 1.0210 0.1515 0.030 Uiso 1 1 calc R . . H10C H 0.5526 1.0067 0.2458 0.030 Uiso 1 1 calc R . . C11 C 0.71000(12) 1.1567(2) 0.31695(14) 0.0217(3) Uani 1 1 d . . . H11A H 0.7669 1.1707 0.3611 0.033 Uiso 1 1 calc R . . H11B H 0.6759 1.1983 0.3489 0.033 Uiso 1 1 calc R . . H11C H 0.6986 1.2128 0.2547 0.033 Uiso 1 1 calc R . . C12 C 0.54796(12) 0.7810(2) 0.47249(17) 0.0259(4) Uani 1 1 d . . . H12A H 0.5180 0.7458 0.4041 0.039 Uiso 1 1 calc R . . H12B H 0.5115 0.8375 0.4955 0.039 Uiso 1 1 calc R . . H12C H 0.5705 0.6900 0.5152 0.039 Uiso 1 1 calc R . . C13 C 0.67237(11) 0.9542(2) 0.60946(12) 0.0218(4) Uani 1 1 d . . . H13A H 0.7184 1.0249 0.6246 0.033 Uiso 1 1 calc R . . H13B H 0.6904 0.8570 0.6473 0.033 Uiso 1 1 calc R . . H13C H 0.6315 1.0045 0.6276 0.033 Uiso 1 1 calc R . . O3 O 0.61750(10) 0.37001(19) 0.51015(12) 0.0341(3) Uani 1 1 d . . . H30A H 0.603(2) 0.268(4) 0.481(2) 0.060(9) Uiso 1 1 d . . . H30B H 0.621(2) 0.436(4) 0.461(3) 0.069(10) Uiso 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ru1 0.00945(6) 0.00866(6) 0.00880(6) 0.00016(4) 0.00485(4) 0.00091(4) Cl1 0.01535(16) 0.01535(17) 0.01593(16) -0.00351(13) 0.00627(13) -0.00365(13) Cl2 0.01370(16) 0.01403(17) 0.01778(17) -0.00356(13) 0.00483(13) -0.00162(13) S1 0.01402(16) 0.01259(17) 0.01126(16) 0.00243(13) 0.00711(13) 0.00316(13) S2 0.01267(16) 0.01074(16) 0.01262(16) 0.00042(12) 0.00730(13) 0.00189(12) O1 0.0238(6) 0.0236(6) 0.0154(5) 0.0063(5) 0.0134(5) 0.0097(5) O2 0.0241(6) 0.0149(5) 0.0183(5) 0.0046(4) 0.0107(5) 0.0095(5) N1 0.0111(5) 0.0102(6) 0.0115(5) 0.0008(5) 0.0053(4) 0.0017(4) N2 0.0118(5) 0.0102(6) 0.0136(6) 0.0020(5) 0.0066(5) 0.0024(4) N3 0.0138(6) 0.0113(6) 0.0110(5) 0.0006(5) 0.0061(5) 0.0007(5) C1 0.0122(6) 0.0153(7) 0.0115(6) 0.0000(5) 0.0058(5) 0.0016(5) C2 0.0115(6) 0.0134(7) 0.0136(7) -0.0016(5) 0.0043(5) -0.0001(5) C3 0.0151(7) 0.0198(8) 0.0159(7) -0.0034(6) 0.0083(6) 0.0011(6) C4 0.0148(7) 0.0197(8) 0.0224(8) -0.0059(6) 0.0098(6) 0.0027(6) C5 0.0151(7) 0.0138(7) 0.0253(8) -0.0017(6) 0.0076(6) 0.0035(6) C6 0.0137(7) 0.0134(7) 0.0204(7) 0.0006(6) 0.0076(6) 0.0007(5) C7 0.0107(6) 0.0111(6) 0.0142(7) -0.0028(5) 0.0057(5) -0.0005(5) C8 0.0224(8) 0.0165(7) 0.0177(7) 0.0055(6) 0.0111(6) 0.0054(6) C9 0.0140(6) 0.0123(7) 0.0107(6) -0.0001(5) 0.0053(5) -0.0026(5) C10 0.0161(7) 0.0267(9) 0.0142(7) 0.0039(6) 0.0029(6) 0.0064(6) C11 0.0308(9) 0.0121(7) 0.0246(8) 0.0040(6) 0.0135(7) 0.0008(7) C12 0.0243(9) 0.0192(9) 0.0465(12) -0.0061(8) 0.0270(9) -0.0040(7) C13 0.0239(8) 0.0299(9) 0.0133(7) -0.0026(7) 0.0092(6) 0.0074(7) O3 0.0504(9) 0.0248(7) 0.0355(8) -0.0079(6) 0.0261(7) -0.0137(7) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ru1 N3 2.0705(13) . ? Ru1 N1 2.0984(13) . ? Ru1 S2 2.2460(5) . ? Ru1 S1 2.2677(6) . ? Ru1 Cl2 2.4033(8) . ? Ru1 Cl1 2.4074(7) . ? S1 O1 1.4963(12) . ? S1 C10 1.7817(18) . ? S1 C11 1.7851(18) . ? S2 O2 1.4909(12) . ? S2 C12 1.7791(18) . ? S2 C13 1.7840(17) . ? N1 C1 1.3135(19) . ? N1 N2 1.3928(18) . ? N2 C7 1.3925(19) . ? N2 C9 1.3935(19) . ? N3 C9 1.277(2) . ? N3 H3 0.8600 . ? C1 C2 1.427(2) . ? C1 H1 0.9300 . ? C2 C3 1.403(2) . ? C2 C7 1.408(2) . ? C3 C4 1.380(2) . ? C3 H3A 0.9300 . ? C4 C5 1.406(3) . ? C4 H4 0.9300 . ? C5 C6 1.385(2) . ? C5 H5 0.9300 . ? C6 C7 1.398(2) . ? C6 H6 0.9300 . ? C8 C9 1.490(2) . ? C8 H8A 0.9600 . ? C8 H8B 0.9600 . ? C8 H8C 0.9600 . ? C10 H10A 0.9600 . ? C10 H10B 0.9600 . ? C10 H10C 0.9600 . ? C11 H11A 0.9600 . ? C11 H11B 0.9600 . ? C11 H11C 0.9600 . ? C12 H12A 0.9600 . ? C12 H12B 0.9600 . ? C12 H12C 0.9600 . ? C13 H13A 0.9600 . ? C13 H13B 0.9600 . ? C13 H13C 0.9600 . ? O3 H30A 0.94(3) . ? O3 H30B 0.92(4) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N3 Ru1 N1 76.03(5) . . ? N3 Ru1 S2 95.32(4) . . ? N1 Ru1 S2 171.35(4) . . ? N3 Ru1 S1 171.64(4) . . ? N1 Ru1 S1 95.79(4) . . ? S2 Ru1 S1 92.85(2) . . ? N3 Ru1 Cl2 89.08(5) . . ? N1 Ru1 Cl2 89.36(4) . . ? S2 Ru1 Cl2 90.64(2) . . ? S1 Ru1 Cl2 92.60(3) . . ? N3 Ru1 Cl1 87.37(5) . . ? N1 Ru1 Cl1 85.55(4) . . ? S2 Ru1 Cl1 94.04(2) . . ? S1 Ru1 Cl1 90.30(3) . . ? Cl2 Ru1 Cl1 174.373(14) . . ? O1 S1 C10 105.73(8) . . ? O1 S1 C11 105.07(8) . . ? C10 S1 C11 99.96(9) . . ? O1 S1 Ru1 113.57(5) . . ? C10 S1 Ru1 114.86(7) . . ? C11 S1 Ru1 116.15(6) . . ? O2 S2 C12 105.40(9) . . ? O2 S2 C13 105.58(8) . . ? C12 S2 C13 99.37(10) . . ? O2 S2 Ru1 119.69(5) . . ? C12 S2 Ru1 112.45(6) . . ? C13 S2 Ru1 112.18(6) . . ? C1 N1 N2 107.44(12) . . ? C1 N1 Ru1 139.55(11) . . ? N2 N1 Ru1 112.83(9) . . ? C7 N2 N1 109.93(12) . . ? C7 N2 C9 133.75(13) . . ? N1 N2 C9 116.30(12) . . ? C9 N3 Ru1 118.81(11) . . ? C9 N3 H3 120.6 . . ? Ru1 N3 H3 120.6 . . ? N1 C1 C2 110.76(14) . . ? N1 C1 H1 124.6 . . ? C2 C1 H1 124.6 . . ? C3 C2 C7 120.77(15) . . ? C3 C2 C1 133.37(15) . . ? C7 C2 C1 105.85(13) . . ? C4 C3 C2 117.68(15) . . ? C4 C3 H3A 121.2 . . ? C2 C3 H3A 121.2 . . ? C3 C4 C5 121.05(15) . . ? C3 C4 H4 119.5 . . ? C5 C4 H4 119.5 . . ? C6 C5 C4 122.20(15) . . ? C6 C5 H5 118.9 . . ? C4 C5 H5 118.9 . . ? C5 C6 C7 116.79(15) . . ? C5 C6 H6 121.6 . . ? C7 C6 H6 121.6 . . ? N2 C7 C6 132.51(14) . . ? N2 C7 C2 106.01(13) . . ? C6 C7 C2 121.47(14) . . ? C9 C8 H8A 109.5 . . ? C9 C8 H8B 109.5 . . ? H8A C8 H8B 109.5 . . ? C9 C8 H8C 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? N3 C9 N2 115.76(14) . . ? N3 C9 C8 125.19(14) . . ? N2 C9 C8 119.05(13) . . ? S1 C10 H10A 109.5 . . ? S1 C10 H10B 109.5 . . ? H10A C10 H10B 109.5 . . ? S1 C10 H10C 109.5 . . ? H10A C10 H10C 109.5 . . ? H10B C10 H10C 109.5 . . ? S1 C11 H11A 109.5 . . ? S1 C11 H11B 109.5 . . ? H11A C11 H11B 109.5 . . ? S1 C11 H11C 109.5 . . ? H11A C11 H11C 109.5 . . ? H11B C11 H11C 109.5 . . ? S2 C12 H12A 109.5 . . ? S2 C12 H12B 109.5 . . ? H12A C12 H12B 109.5 . . ? S2 C12 H12C 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? S2 C13 H13A 109.5 . . ? S2 C13 H13B 109.5 . . ? H13A C13 H13B 109.5 . . ? S2 C13 H13C 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? H30A O3 H30B 106(3) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag N3 Ru1 S1 O1 -7.7(3) . . . . ? N1 Ru1 S1 O1 4.14(7) . . . . ? S2 Ru1 S1 O1 -175.48(6) . . . . ? Cl2 Ru1 S1 O1 93.76(6) . . . . ? Cl1 Ru1 S1 O1 -81.42(6) . . . . ? N3 Ru1 S1 C10 114.2(3) . . . . ? N1 Ru1 S1 C10 126.02(8) . . . . ? S2 Ru1 S1 C10 -53.60(7) . . . . ? Cl2 Ru1 S1 C10 -144.36(7) . . . . ? Cl1 Ru1 S1 C10 40.46(7) . . . . ? N3 Ru1 S1 C11 -129.7(3) . . . . ? N1 Ru1 S1 C11 -117.88(8) . . . . ? S2 Ru1 S1 C11 62.50(7) . . . . ? Cl2 Ru1 S1 C11 -28.27(7) . . . . ? Cl1 Ru1 S1 C11 156.56(7) . . . . ? N3 Ru1 S2 O2 172.73(7) . . . . ? N1 Ru1 S2 O2 173.5(2) . . . . ? S1 Ru1 S2 O2 -9.03(6) . . . . ? Cl2 Ru1 S2 O2 83.60(7) . . . . ? Cl1 Ru1 S2 O2 -99.54(7) . . . . ? N3 Ru1 S2 C12 -62.78(9) . . . . ? N1 Ru1 S2 C12 -62.0(3) . . . . ? S1 Ru1 S2 C12 115.46(9) . . . . ? Cl2 Ru1 S2 C12 -151.91(8) . . . . ? Cl1 Ru1 S2 C12 24.95(8) . . . . ? N3 Ru1 S2 C13 48.23(8) . . . . ? N1 Ru1 S2 C13 49.0(3) . . . . ? S1 Ru1 S2 C13 -133.53(7) . . . . ? Cl2 Ru1 S2 C13 -40.90(7) . . . . ? Cl1 Ru1 S2 C13 135.96(7) . . . . ? N3 Ru1 N1 C1 178.79(17) . . . . ? S2 Ru1 N1 C1 178.00(16) . . . . ? S1 Ru1 N1 C1 0.55(17) . . . . ? Cl2 Ru1 N1 C1 -92.00(17) . . . . ? Cl1 Ru1 N1 C1 90.40(17) . . . . ? N3 Ru1 N1 N2 4.50(9) . . . . ? S2 Ru1 N1 N2 3.7(3) . . . . ? S1 Ru1 N1 N2 -173.74(9) . . . . ? Cl2 Ru1 N1 N2 93.71(9) . . . . ? Cl1 Ru1 N1 N2 -83.89(9) . . . . ? C1 N1 N2 C7 0.33(16) . . . . ? Ru1 N1 N2 C7 176.45(9) . . . . ? C1 N1 N2 C9 179.02(13) . . . . ? Ru1 N1 N2 C9 -4.86(15) . . . . ? N1 Ru1 N3 C9 -4.00(11) . . . . ? S2 Ru1 N3 C9 175.89(11) . . . . ? S1 Ru1 N3 C9 8.1(3) . . . . ? Cl2 Ru1 N3 C9 -93.56(12) . . . . ? Cl1 Ru1 N3 C9 82.07(12) . . . . ? N2 N1 C1 C2 0.18(17) . . . . ? Ru1 N1 C1 C2 -174.31(12) . . . . ? N1 C1 C2 C3 -179.55(16) . . . . ? N1 C1 C2 C7 -0.61(18) . . . . ? C7 C2 C3 C4 -1.3(2) . . . . ? C1 C2 C3 C4 177.56(16) . . . . ? C2 C3 C4 C5 1.8(2) . . . . ? C3 C4 C5 C6 -0.7(3) . . . . ? C4 C5 C6 C7 -1.0(2) . . . . ? N1 N2 C7 C6 179.60(16) . . . . ? C9 N2 C7 C6 1.2(3) . . . . ? N1 N2 C7 C2 -0.70(16) . . . . ? C9 N2 C7 C2 -179.08(15) . . . . ? C5 C6 C7 N2 -178.87(16) . . . . ? C5 C6 C7 C2 1.5(2) . . . . ? C3 C2 C7 N2 179.87(14) . . . . ? C1 C2 C7 N2 0.77(16) . . . . ? C3 C2 C7 C6 -0.4(2) . . . . ? C1 C2 C7 C6 -179.49(14) . . . . ? Ru1 N3 C9 N2 2.57(18) . . . . ? Ru1 N3 C9 C8 -177.34(12) . . . . ? C7 N2 C9 N3 179.96(15) . . . . ? N1 N2 C9 N3 1.66(19) . . . . ? C7 N2 C9 C8 -0.1(2) . . . . ? N1 N2 C9 C8 -178.42(13) . . . . ? _diffrn_measured_fraction_theta_max 0.996 _diffrn_reflns_theta_full 30.50 _diffrn_measured_fraction_theta_full 0.996 _refine_diff_density_max 0.791 _refine_diff_density_min -1.005 _refine_diff_density_rms 0.096 data_erre758g _database_code_depnum_ccdc_archive 'CCDC 266046' _audit_creation_method SHELXL-97 _chemical_name_systematic ; trans-dichloro(dimethylsulfoxide)(indazole)amidineruthenium(II) acetonitrile ; _chemical_name_common ;trans- dichloro(dimethylsulfoxide)(indazole)amidineruthenium(ii) acetonitrile ; _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C20 H24 Cl2 N6 O Ru S' _chemical_formula_weight 568.48 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/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 12.235(2) _cell_length_b 14.800(3) _cell_length_c 13.614(3) _cell_angle_alpha 90.00 _cell_angle_beta 105.69(3) _cell_angle_gamma 90.00 _cell_volume 2373.3(8) _cell_formula_units_Z 4 _cell_measurement_temperature 120(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description block _exptl_crystal_colour orange-red _exptl_crystal_size_max 0.28 _exptl_crystal_size_mid 0.22 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.591 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1152 _exptl_absorpt_coefficient_mu 0.998 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 120(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 ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 13995 _diffrn_reflns_av_R_equivalents 0.0144 _diffrn_reflns_av_sigmaI/netI 0.0229 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_theta_min 2.42 _diffrn_reflns_theta_max 30.47 _reflns_number_total 7204 _reflns_number_gt 6176 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0477P)^2^+1.1438P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.0071(4) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_number_reflns 7204 _refine_ls_number_parameters 283 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0393 _refine_ls_R_factor_gt 0.0303 _refine_ls_wR_factor_ref 0.0869 _refine_ls_wR_factor_gt 0.0776 _refine_ls_goodness_of_fit_ref 1.123 _refine_ls_restrained_S_all 1.123 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ru1 Ru 0.809086(11) 0.233907(10) 0.644990(10) 0.01608(6) Uani 1 1 d . . . Cl1 Cl 0.73298(4) 0.37119(3) 0.69734(4) 0.02633(11) Uani 1 1 d . . . Cl2 Cl 0.88146(4) 0.09955(3) 0.58622(4) 0.02918(11) Uani 1 1 d . . . S1 S 0.90136(4) 0.20319(3) 0.80660(3) 0.01802(9) Uani 1 1 d . . . O1 O 1.01421(11) 0.24718(10) 0.84963(11) 0.0231(3) Uani 1 1 d . . . N1 N 0.93567(12) 0.30332(10) 0.60728(11) 0.0167(3) Uani 1 1 d . . . N2 N 0.90740(12) 0.33082(10) 0.50559(11) 0.0172(3) Uani 1 1 d . . . N3 N 0.73528(13) 0.27056(10) 0.49583(12) 0.0194(3) Uani 1 1 d . . . H3 H 0.6657 0.2573 0.4662 0.023 Uiso 1 1 calc R . . N4 N 0.66320(14) 0.16537(12) 0.65072(12) 0.0255(3) Uani 1 1 d . . . N5 N 0.64980(14) 0.07516(12) 0.64691(13) 0.0265(4) Uani 1 1 d . . . H5 H 0.7039 0.0369 0.6514 0.032 Uiso 1 1 calc R . . N6 N 0.9038(4) 0.1686(2) 0.2707(3) 0.1184(18) Uani 1 1 d . . . C1 C 1.04191(15) 0.32754(12) 0.64876(14) 0.0187(3) Uani 1 1 d . . . H1 H 1.0818 0.3167 0.7162 0.022 Uiso 1 1 calc R . . C2 C 1.08707(14) 0.37249(12) 0.57593(13) 0.0179(3) Uani 1 1 d . . . C3 C 1.19210(15) 0.41283(13) 0.58161(15) 0.0219(4) Uani 1 1 d . . . H3A H 1.2509 0.4108 0.6414 0.026 Uiso 1 1 calc R . . C4 C 1.20554(16) 0.45559(13) 0.49572(15) 0.0235(4) Uani 1 1 d . . . H4 H 1.2740 0.4840 0.4980 0.028 Uiso 1 1 calc R . . C5 C 1.11743(16) 0.45685(13) 0.40478(14) 0.0223(4) Uani 1 1 d . . . H5A H 1.1295 0.4859 0.3480 0.027 Uiso 1 1 calc R . . C6 C 1.01320(16) 0.41637(13) 0.39656(14) 0.0205(3) Uani 1 1 d . . . H6 H 0.9557 0.4170 0.3358 0.025 Uiso 1 1 calc R . . C7 C 0.99917(15) 0.37461(12) 0.48450(13) 0.0168(3) Uani 1 1 d . . . C8 C 0.75867(16) 0.34564(14) 0.34101(14) 0.0241(4) Uani 1 1 d . . . H8A H 0.6794 0.3328 0.3131 0.036 Uiso 1 1 calc R . . H8B H 0.8016 0.3152 0.3015 0.036 Uiso 1 1 calc R . . H8C H 0.7709 0.4096 0.3390 0.036 Uiso 1 1 calc R . . C9 C 0.79602(15) 0.31348(12) 0.44882(13) 0.0184(3) Uani 1 1 d . . . C10 C 0.56169(15) 0.20132(13) 0.64331(14) 0.0209(3) Uani 1 1 d . . . H10 H 0.5474 0.2630 0.6446 0.025 Uiso 1 1 calc R . . C11 C 0.47938(16) 0.13391(13) 0.63324(13) 0.0206(3) Uani 1 1 d . . . C12 C 0.36150(17) 0.13423(15) 0.62236(14) 0.0268(4) Uani 1 1 d . . . H12 H 0.3217 0.1880 0.6209 0.032 Uiso 1 1 calc R . . C13 C 0.30775(17) 0.05181(17) 0.61395(16) 0.0322(5) Uani 1 1 d . . . H13 H 0.2299 0.0501 0.6064 0.039 Uiso 1 1 calc R . . C14 C 0.36693(19) -0.02986(16) 0.61645(16) 0.0323(5) Uani 1 1 d . . . H14 H 0.3273 -0.0841 0.6108 0.039 Uiso 1 1 calc R . . C15 C 0.48191(18) -0.03175(15) 0.62702(15) 0.0286(4) Uani 1 1 d . . . H15 H 0.5210 -0.0859 0.6289 0.034 Uiso 1 1 calc R . . C16 C 0.53734(15) 0.05205(13) 0.63483(13) 0.0207(4) Uani 1 1 d . . . C17 C 0.82007(19) 0.23034(15) 0.89372(16) 0.0274(4) Uani 1 1 d . . . H17A H 0.7998 0.2931 0.8872 0.041 Uiso 1 1 calc R . . H17B H 0.8644 0.2183 0.9622 0.041 Uiso 1 1 calc R . . H17C H 0.7524 0.1942 0.8785 0.041 Uiso 1 1 calc R . . C18 C 0.9250(2) 0.08589(14) 0.83616(16) 0.0301(4) Uani 1 1 d . . . H18A H 0.9692 0.0603 0.7946 0.045 Uiso 1 1 calc R . . H18B H 0.8534 0.0552 0.8229 0.045 Uiso 1 1 calc R . . H18C H 0.9652 0.0792 0.9068 0.045 Uiso 1 1 calc R . . C19 C 1.0697(2) 0.13877(17) 0.4263(2) 0.0390(5) Uani 1 1 d . . . H19A H 1.1131 0.1933 0.4440 0.059 Uiso 1 1 calc R . . H19B H 1.1171 0.0920 0.4114 0.059 Uiso 1 1 calc R . . H19C H 1.0413 0.1204 0.4824 0.059 Uiso 1 1 calc R . . C20 C 0.9771(3) 0.15456(19) 0.3391(2) 0.0556(8) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ru1 0.01415(8) 0.01681(9) 0.01555(8) 0.00145(5) 0.00104(5) -0.00249(5) Cl1 0.0272(2) 0.0216(2) 0.0323(2) 0.00354(18) 0.01178(19) 0.00452(17) Cl2 0.0369(3) 0.0221(2) 0.0262(2) -0.00516(18) 0.00447(19) 0.00284(19) S1 0.01753(19) 0.0183(2) 0.01624(19) 0.00200(15) 0.00121(15) -0.00201(15) O1 0.0172(6) 0.0275(7) 0.0202(6) 0.0028(5) -0.0022(5) -0.0037(5) N1 0.0164(7) 0.0178(7) 0.0149(7) 0.0007(5) 0.0023(5) -0.0013(5) N2 0.0167(6) 0.0199(7) 0.0137(6) 0.0009(5) 0.0018(5) -0.0014(5) N3 0.0146(7) 0.0224(8) 0.0179(7) 0.0015(6) -0.0009(5) -0.0033(5) N4 0.0235(8) 0.0313(9) 0.0186(7) 0.0039(6) 0.0004(6) -0.0119(7) N5 0.0233(8) 0.0280(9) 0.0260(8) 0.0036(7) 0.0028(6) -0.0038(7) N6 0.132(3) 0.058(2) 0.105(3) 0.000(2) -0.071(3) 0.002(2) C1 0.0163(7) 0.0196(8) 0.0183(8) 0.0005(6) 0.0013(6) -0.0005(6) C2 0.0158(7) 0.0176(8) 0.0195(8) -0.0004(6) 0.0032(6) 0.0000(6) C3 0.0160(8) 0.0244(9) 0.0246(9) -0.0030(7) 0.0042(7) -0.0010(7) C4 0.0187(8) 0.0245(9) 0.0294(9) -0.0045(7) 0.0098(7) -0.0029(7) C5 0.0254(9) 0.0229(9) 0.0217(9) -0.0015(7) 0.0116(7) -0.0018(7) C6 0.0221(8) 0.0217(9) 0.0185(8) -0.0011(7) 0.0064(6) -0.0018(7) C7 0.0164(7) 0.0162(8) 0.0186(8) -0.0023(6) 0.0061(6) -0.0012(6) C8 0.0225(9) 0.0304(10) 0.0170(8) 0.0019(7) 0.0012(7) -0.0054(7) C9 0.0168(8) 0.0191(8) 0.0167(8) -0.0013(6) -0.0001(6) -0.0013(6) C10 0.0198(8) 0.0213(9) 0.0190(8) 0.0040(7) 0.0009(6) -0.0060(7) C11 0.0224(8) 0.0233(9) 0.0142(8) 0.0021(6) 0.0017(6) -0.0047(7) C12 0.0220(9) 0.0373(11) 0.0196(9) 0.0046(8) 0.0032(7) 0.0044(8) C13 0.0178(9) 0.0557(15) 0.0205(9) 0.0054(9) 0.0008(7) -0.0087(9) C14 0.0333(11) 0.0355(12) 0.0241(9) 0.0030(8) 0.0008(8) -0.0188(9) C15 0.0341(10) 0.0240(10) 0.0248(9) -0.0008(8) 0.0032(8) -0.0059(8) C16 0.0197(8) 0.0264(9) 0.0149(7) 0.0011(7) 0.0026(6) -0.0049(7) C17 0.0287(10) 0.0342(11) 0.0207(9) 0.0007(8) 0.0092(8) -0.0033(8) C18 0.0393(11) 0.0209(9) 0.0258(10) 0.0063(8) 0.0016(8) -0.0003(8) C19 0.0301(11) 0.0333(12) 0.0531(15) 0.0007(11) 0.0104(10) 0.0035(9) C20 0.0638(18) 0.0302(13) 0.0566(17) -0.0029(12) -0.0117(14) 0.0027(12) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ru1 N1 2.0365(15) . ? Ru1 N3 2.0595(16) . ? Ru1 N4 2.0727(16) . ? Ru1 S1 2.2312(8) . ? Ru1 Cl2 2.4003(6) . ? Ru1 Cl1 2.4212(6) . ? S1 O1 1.4953(14) . ? S1 C17 1.788(2) . ? S1 C18 1.788(2) . ? N1 C1 1.319(2) . ? N1 N2 1.394(2) . ? N2 C7 1.392(2) . ? N2 C9 1.397(2) . ? N3 C9 1.274(2) . ? N3 H3 0.8600 . ? N4 C10 1.330(3) . ? N4 N5 1.344(3) . ? N5 C16 1.384(2) . ? N5 H5 0.8600 . ? N6 C20 1.123(4) . ? C1 C2 1.424(3) . ? C1 H1 0.9300 . ? C2 C3 1.400(2) . ? C2 C7 1.408(2) . ? C3 C4 1.378(3) . ? C3 H3A 0.9300 . ? C4 C5 1.405(3) . ? C4 H4 0.9300 . ? C5 C6 1.386(3) . ? C5 H5A 0.9300 . ? C6 C7 1.399(2) . ? C6 H6 0.9300 . ? C8 C9 1.492(3) . ? C8 H8A 0.9600 . ? C8 H8B 0.9600 . ? C8 H8C 0.9600 . ? C10 C11 1.398(2) . ? C10 H10 0.9300 . ? C11 C16 1.401(3) . ? C11 C12 1.409(3) . ? C12 C13 1.376(3) . ? C12 H12 0.9300 . ? C13 C14 1.405(4) . ? C13 H13 0.9300 . ? C14 C15 1.375(3) . ? C14 H14 0.9300 . ? C15 C16 1.404(3) . ? C15 H15 0.9300 . ? C17 H17A 0.9600 . ? C17 H17B 0.9600 . ? C17 H17C 0.9600 . ? C18 H18A 0.9600 . ? C18 H18B 0.9600 . ? C18 H18C 0.9600 . ? C19 C20 1.421(4) . ? C19 H19A 0.9600 . ? C19 H19B 0.9600 . ? C19 H19C 0.9600 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N1 Ru1 N3 77.24(6) . . ? N1 Ru1 N4 167.87(6) . . ? N3 Ru1 N4 90.78(7) . . ? N1 Ru1 S1 97.75(5) . . ? N3 Ru1 S1 174.83(4) . . ? N4 Ru1 S1 94.27(5) . . ? N1 Ru1 Cl2 87.69(5) . . ? N3 Ru1 Cl2 89.57(5) . . ? N4 Ru1 Cl2 90.35(6) . . ? S1 Ru1 Cl2 91.49(2) . . ? N1 Ru1 Cl1 91.72(5) . . ? N3 Ru1 Cl1 88.18(5) . . ? N4 Ru1 Cl1 89.77(6) . . ? S1 Ru1 Cl1 90.75(2) . . ? Cl2 Ru1 Cl1 177.742(17) . . ? O1 S1 C17 105.23(10) . . ? O1 S1 C18 104.97(10) . . ? C17 S1 C18 98.87(11) . . ? O1 S1 Ru1 117.71(6) . . ? C17 S1 Ru1 112.62(8) . . ? C18 S1 Ru1 115.32(7) . . ? C1 N1 N2 107.27(14) . . ? C1 N1 Ru1 139.27(12) . . ? N2 N1 Ru1 113.35(10) . . ? C7 N2 N1 110.09(14) . . ? C7 N2 C9 133.80(15) . . ? N1 N2 C9 116.03(14) . . ? C9 N3 Ru1 117.84(12) . . ? C9 N3 H3 121.1 . . ? Ru1 N3 H3 121.1 . . ? C10 N4 N5 107.03(16) . . ? C10 N4 Ru1 126.68(14) . . ? N5 N4 Ru1 125.58(14) . . ? N4 N5 C16 110.92(17) . . ? N4 N5 H5 124.5 . . ? C16 N5 H5 124.5 . . ? N1 C1 C2 110.61(16) . . ? N1 C1 H1 124.7 . . ? C2 C1 H1 124.7 . . ? C3 C2 C7 120.63(17) . . ? C3 C2 C1 133.16(17) . . ? C7 C2 C1 106.17(15) . . ? C4 C3 C2 117.86(17) . . ? C4 C3 H3A 121.1 . . ? C2 C3 H3A 121.1 . . ? C3 C4 C5 120.98(17) . . ? C3 C4 H4 119.5 . . ? C5 C4 H4 119.5 . . ? C6 C5 C4 122.39(18) . . ? C6 C5 H5A 118.8 . . ? C4 C5 H5A 118.8 . . ? C5 C6 C7 116.43(17) . . ? C5 C6 H6 121.8 . . ? C7 C6 H6 121.8 . . ? N2 C7 C6 132.45(16) . . ? N2 C7 C2 105.85(15) . . ? C6 C7 C2 121.69(16) . . ? C9 C8 H8A 109.5 . . ? C9 C8 H8B 109.5 . . ? H8A C8 H8B 109.5 . . ? C9 C8 H8C 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? N3 C9 N2 115.35(16) . . ? N3 C9 C8 126.02(16) . . ? N2 C9 C8 118.63(16) . . ? N4 C10 C11 110.81(18) . . ? N4 C10 H10 124.6 . . ? C11 C10 H10 124.6 . . ? C10 C11 C16 105.51(17) . . ? C10 C11 C12 134.2(2) . . ? C16 C11 C12 120.25(18) . . ? C13 C12 C11 117.3(2) . . ? C13 C12 H12 121.4 . . ? C11 C12 H12 121.4 . . ? C12 C13 C14 121.96(18) . . ? C12 C13 H13 119.0 . . ? C14 C13 H13 119.0 . . ? C15 C14 C13 121.7(2) . . ? C15 C14 H14 119.1 . . ? C13 C14 H14 119.1 . . ? C14 C15 C16 116.7(2) . . ? C14 C15 H15 121.6 . . ? C16 C15 H15 121.6 . . ? N5 C16 C11 105.72(17) . . ? N5 C16 C15 132.21(19) . . ? C11 C16 C15 122.06(18) . . ? S1 C17 H17A 109.5 . . ? S1 C17 H17B 109.5 . . ? H17A C17 H17B 109.5 . . ? S1 C17 H17C 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? S1 C18 H18A 109.5 . . ? S1 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? S1 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? C20 C19 H19A 109.5 . . ? C20 C19 H19B 109.5 . . ? H19A C19 H19B 109.5 . . ? C20 C19 H19C 109.5 . . ? H19A C19 H19C 109.5 . . ? H19B C19 H19C 109.5 . . ? N6 C20 C19 178.7(4) . . ? 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 Ru1 S1 O1 8.26(8) . . . . ? N3 Ru1 S1 O1 -5.7(5) . . . . ? N4 Ru1 S1 O1 -173.41(9) . . . . ? Cl2 Ru1 S1 O1 96.12(7) . . . . ? Cl1 Ru1 S1 O1 -83.58(7) . . . . ? N1 Ru1 S1 C17 130.95(9) . . . . ? N3 Ru1 S1 C17 117.0(5) . . . . ? N4 Ru1 S1 C17 -50.71(9) . . . . ? Cl2 Ru1 S1 C17 -141.18(8) . . . . ? Cl1 Ru1 S1 C17 39.11(8) . . . . ? N1 Ru1 S1 C18 -116.59(10) . . . . ? N3 Ru1 S1 C18 -130.5(5) . . . . ? N4 Ru1 S1 C18 61.74(10) . . . . ? Cl2 Ru1 S1 C18 -28.72(9) . . . . ? Cl1 Ru1 S1 C18 151.57(9) . . . . ? N3 Ru1 N1 C1 -179.1(2) . . . . ? N4 Ru1 N1 C1 -169.9(3) . . . . ? S1 Ru1 N1 C1 2.2(2) . . . . ? Cl2 Ru1 N1 C1 -89.01(19) . . . . ? Cl1 Ru1 N1 C1 93.17(19) . . . . ? N3 Ru1 N1 N2 -3.73(11) . . . . ? N4 Ru1 N1 N2 5.5(4) . . . . ? S1 Ru1 N1 N2 177.54(11) . . . . ? Cl2 Ru1 N1 N2 86.35(11) . . . . ? Cl1 Ru1 N1 N2 -91.47(11) . . . . ? C1 N1 N2 C7 -0.89(19) . . . . ? Ru1 N1 N2 C7 -177.72(11) . . . . ? C1 N1 N2 C9 -178.18(16) . . . . ? Ru1 N1 N2 C9 4.99(18) . . . . ? N1 Ru1 N3 C9 2.19(14) . . . . ? N4 Ru1 N3 C9 -175.88(15) . . . . ? S1 Ru1 N3 C9 16.3(6) . . . . ? Cl2 Ru1 N3 C9 -85.54(14) . . . . ? Cl1 Ru1 N3 C9 94.37(14) . . . . ? N1 Ru1 N4 C10 -73.9(4) . . . . ? N3 Ru1 N4 C10 -64.92(16) . . . . ? S1 Ru1 N4 C10 113.98(15) . . . . ? Cl2 Ru1 N4 C10 -154.50(15) . . . . ? Cl1 Ru1 N4 C10 23.25(15) . . . . ? N1 Ru1 N4 N5 95.2(3) . . . . ? N3 Ru1 N4 N5 104.18(15) . . . . ? S1 Ru1 N4 N5 -76.91(15) . . . . ? Cl2 Ru1 N4 N5 14.61(15) . . . . ? Cl1 Ru1 N4 N5 -167.64(15) . . . . ? C10 N4 N5 C16 1.2(2) . . . . ? Ru1 N4 N5 C16 -169.70(12) . . . . ? N2 N1 C1 C2 0.4(2) . . . . ? Ru1 N1 C1 C2 175.98(14) . . . . ? N1 C1 C2 C3 177.91(19) . . . . ? N1 C1 C2 C7 0.1(2) . . . . ? C7 C2 C3 C4 1.0(3) . . . . ? C1 C2 C3 C4 -176.5(2) . . . . ? C2 C3 C4 C5 -1.4(3) . . . . ? C3 C4 C5 C6 0.5(3) . . . . ? C4 C5 C6 C7 0.7(3) . . . . ? N1 N2 C7 C6 -177.86(19) . . . . ? C9 N2 C7 C6 -1.2(3) . . . . ? N1 N2 C7 C2 0.96(19) . . . . ? C9 N2 C7 C2 177.59(18) . . . . ? C5 C6 C7 N2 177.59(18) . . . . ? C5 C6 C7 C2 -1.1(3) . . . . ? C3 C2 C7 N2 -178.77(16) . . . . ? C1 C2 C7 N2 -0.67(19) . . . . ? C3 C2 C7 C6 0.2(3) . . . . ? C1 C2 C7 C6 178.31(17) . . . . ? Ru1 N3 C9 N2 -0.1(2) . . . . ? Ru1 N3 C9 C8 179.81(15) . . . . ? C7 N2 C9 N3 -179.73(18) . . . . ? N1 N2 C9 N3 -3.3(2) . . . . ? C7 N2 C9 C8 0.3(3) . . . . ? N1 N2 C9 C8 176.81(16) . . . . ? N5 N4 C10 C11 -0.7(2) . . . . ? Ru1 N4 C10 C11 170.06(12) . . . . ? N4 C10 C11 C16 0.0(2) . . . . ? N4 C10 C11 C12 -179.59(19) . . . . ? C10 C11 C12 C13 179.7(2) . . . . ? C16 C11 C12 C13 0.2(3) . . . . ? C11 C12 C13 C14 0.3(3) . . . . ? C12 C13 C14 C15 -0.3(3) . . . . ? C13 C14 C15 C16 -0.2(3) . . . . ? N4 N5 C16 C11 -1.2(2) . . . . ? N4 N5 C16 C15 -179.9(2) . . . . ? C10 C11 C16 N5 0.7(2) . . . . ? C12 C11 C16 N5 -179.65(16) . . . . ? C10 C11 C16 C15 179.62(17) . . . . ? C12 C11 C16 C15 -0.8(3) . . . . ? C14 C15 C16 N5 179.30(19) . . . . ? C14 C15 C16 C11 0.7(3) . . . . ? _diffrn_measured_fraction_theta_max 0.996 _diffrn_reflns_theta_full 30.47 _diffrn_measured_fraction_theta_full 0.996 _refine_diff_density_max 0.971 _refine_diff_density_min -0.897 _refine_diff_density_rms 0.212