#------------------------------------------------------------------------------ #$Date: 2020-04-03 05:58:07 +0300 (Fri, 03 Apr 2020) $ #$Revision: 249994 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/55/77/1557726.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_1557726 _journal_paper_doi 10.1039/D0MT00054J _chemical_formula_moiety 'C6 H11 Cl4 N O Ru S2, C4 H6 N S' _chemical_formula_sum 'C10 H17 Cl4 N2 O Ru S3' _chemical_formula_weight 520.30 _chemical_name_common 'Webb/GKY-41 [HMeThia][RuCl4(dmso)(MeThia)]' _space_group_crystal_system triclinic _space_group_IT_number 1 _space_group_name_Hall 'P 1' _space_group_name_H-M_alt 'P 1' _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary direct _audit_update_record ; 2020-02-27 deposited with the CCDC. 2020-03-27 downloaded from the CCDC. ; _cell_angle_alpha 85.2736(16) _cell_angle_beta 71.5044(15) _cell_angle_gamma 61.7748(14) _cell_formula_units_Z 1 _cell_length_a 8.0381(3) _cell_length_b 8.1691(3) _cell_length_c 8.3951(3) _cell_measurement_reflns_used 9891 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 28.8212 _cell_measurement_theta_min 2.5667 _cell_volume 459.11(3) _computing_cell_refinement 'SAINT V8.38A (Bruker AXS Inc., 2017)' _computing_data_collection 'Bruker Instrument Service v2019.1.0.1' _computing_data_reduction 'SAINT V8.38A (Bruker AXS Inc., 2017)' _computing_molecular_graphics 'shelXle (C.B. Huebschle, rev 924)' _computing_structure_refinement 'SHELXL-2017/1 (Sheldrick, 2017)' _computing_structure_solution 'XM, VERSION 2013/2' _diffrn_ambient_temperature 100(2) _diffrn_detector_area_resol_mean 8.3333 _diffrn_measured_fraction_theta_full 0.997 _diffrn_measured_fraction_theta_max 0.997 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0168 _diffrn_reflns_av_unetI/netI 0.0168 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_l_max 11 _diffrn_reflns_limit_l_min -11 _diffrn_reflns_number 15598 _diffrn_reflns_theta_full 28.83 _diffrn_reflns_theta_max 28.83 _diffrn_reflns_theta_min 2.57 _exptl_absorpt_coefficient_mu 1.774 _exptl_absorpt_correction_T_max 0.68 _exptl_absorpt_correction_T_min 0.59 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction ; _exptl_crystal_colour orange _exptl_crystal_density_diffrn 1.882 _exptl_crystal_density_method 'not measured' _exptl_crystal_description 'cut block' _exptl_crystal_F_000 259 _exptl_crystal_size_max 0.483 _exptl_crystal_size_mid 0.323 _exptl_crystal_size_min 0.236 _refine_diff_density_max 0.966 _refine_diff_density_min -0.882 _refine_ls_abs_structure_details ; Flack x determined using 2277 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; _refine_ls_abs_structure_Flack -0.037(11) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.059 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 194 _refine_ls_number_reflns 4720 _refine_ls_number_restraints 3 _refine_ls_restrained_S_all 1.059 _refine_ls_R_factor_all 0.0179 _refine_ls_R_factor_gt 0.0179 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0349P)^2^+0.1098P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0494 _refine_ls_wR_factor_ref 0.0495 _reflns_number_gt 4696 _reflns_number_total 4720 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d0mt00054j2.cif _cod_data_source_block cgh0303 _cod_depositor_comments ; The following automatic conversions were performed: data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was changed to 'multi-scan' in accordance with the /home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.2 last updated on 2011-04-26. Automatic conversion script Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas ; _cod_database_code 1557726 _shelx_res_file ; TITL cgh0303_0m in P1 cgh0303_0m.res created by SHELXL-2017/1 at 08:26:41 on 16-May-2019 CELL 0.71073 8.03810 8.16910 8.39510 85.2736 71.5044 61.7748 ZERR 1.00000 0.00030 0.00030 0.00030 0.0016 0.0015 0.0014 LATT -1 SFAC C H Cl N O Ru S UNIT 10 17 4 2 1 1 3 LIST 6 ! automatically inserted. Change 6 to 4 for CHECKCIF!! L.S. 4 ACTA BOND $H FMAP 2 PLAN 5 SIZE 0.236 0.323 0.483 MPLA N2 C7 C8 S3 C9 C10 MPLA N1 C3 C4 S2 C5 C6 MPLA Cl1 Cl2 Cl3 Cl4 Ru1 EQIV $1 x-1, y, z HTAB C2 S2_$1 HTAB C2 Cl1_$1 HTAB C1 Cl3 HTAB C1 Cl2 EQIV $2 x, y, z+1 HTAB C4 Cl2_$2 HTAB C4 Cl1 HTAB C4 Cl4 EQIV $3 x+1, y-1, z HTAB C5 Cl1_$3 HTAB C10 Cl3 HTAB C10 S2_$1 HTAB C8 Cl3_$2 EQIV $4 x, y-1, z+1 HTAB N2 Cl1_$4 HTAB N2 O1_$4 TEMP 23.000 WGHT 0.034900 0.109800 FVAR 0.30468 RU1 6 0.096720 0.655870 0.324690 11.00000 0.00968 0.00712 = 0.00680 0.00224 -0.00231 -0.00352 CL4 3 -0.150283 0.749607 0.591021 11.00000 0.01379 0.01835 = 0.00998 0.00081 -0.00054 -0.00691 CL1 3 0.118011 0.933806 0.319699 11.00000 0.01319 0.01010 = 0.01690 0.00530 -0.00695 -0.00633 CL3 3 0.087511 0.372223 0.329206 11.00000 0.02297 0.01066 = 0.01578 0.00392 -0.00825 -0.00974 CL2 3 0.345800 0.562231 0.057894 11.00000 0.01597 0.01935 = 0.00867 0.00266 -0.00069 -0.00352 S1 7 -0.142478 0.780502 0.195005 11.00000 0.01315 0.01172 = 0.01080 0.00552 -0.00562 -0.00700 N1 4 0.327870 0.528899 0.437991 11.00000 0.01047 0.01051 = 0.01044 0.00021 -0.00195 -0.00424 O1 5 -0.184486 0.963418 0.126181 11.00000 0.01951 0.01384 = 0.02148 0.00925 -0.01096 -0.00946 C2 1 -0.374100 0.798186 0.323908 11.00000 0.01784 0.04401 = 0.02309 0.01764 -0.01195 -0.02024 AFIX 33 H2A 2 -0.352815 0.681485 0.371104 11.00000 -1.50000 H2B 2 -0.434096 0.894432 0.413183 11.00000 -1.50000 H2C 2 -0.460647 0.828205 0.257146 11.00000 -1.50000 AFIX 0 C1 1 -0.088448 0.624445 0.027933 11.00000 0.03292 0.01796 = 0.02145 0.00209 -0.01853 -0.01075 AFIX 33 H1A 2 -0.060263 0.503591 0.068070 11.00000 -1.50000 H1B 2 -0.201075 0.670225 -0.011810 11.00000 -1.50000 H1C 2 0.025145 0.615314 -0.062606 11.00000 -1.50000 AFIX 0 C3 1 0.349292 0.586472 0.569425 11.00000 0.01282 0.01342 = 0.01174 0.00684 -0.00437 -0.00796 S2 7 0.559163 0.426809 0.615689 11.00000 0.01429 0.01957 = 0.01863 0.00530 -0.00947 -0.00732 S3 7 0.219849 0.236799 0.713371 11.00000 0.02044 0.02011 = 0.01263 0.00629 -0.00432 -0.01286 C4 1 0.222265 0.771801 0.669600 11.00000 0.02071 0.01422 = 0.01447 0.00050 -0.00713 -0.00769 AFIX 33 H4A 2 0.273553 0.774019 0.757807 11.00000 -1.50000 H4B 2 0.223659 0.868659 0.597071 11.00000 -1.50000 H4C 2 0.088193 0.791474 0.718108 11.00000 -1.50000 AFIX 0 C5 1 0.623602 0.277446 0.449344 11.00000 0.01136 0.01465 = 0.01873 0.00223 -0.00322 -0.00189 AFIX 43 H5 2 0.737065 0.162052 0.418192 11.00000 -1.20000 AFIX 0 C6 1 0.484372 0.352925 0.370314 11.00000 0.01350 0.01229 = 0.01191 0.00261 -0.00142 -0.00427 AFIX 43 H6 2 0.492357 0.291812 0.277325 11.00000 -1.20000 AFIX 0 N2 4 0.059728 0.128832 0.974437 11.00000 0.01816 0.01520 = 0.01318 0.00489 -0.00391 -0.00890 C7 1 0.232169 0.124022 0.891704 11.00000 0.01599 0.01267 = 0.01079 0.00251 -0.00334 -0.00548 C9 1 -0.088690 0.222161 0.900659 11.00000 0.01865 0.01879 = 0.02210 0.00716 -0.00807 -0.01159 AFIX 43 H9 2 -0.216497 0.235376 0.945205 11.00000 -1.20000 AFIX 0 C10 1 -0.024799 0.291816 0.755649 11.00000 0.02137 0.02275 = 0.01919 0.00972 -0.01174 -0.01408 AFIX 43 H10 2 -0.102766 0.360012 0.688347 11.00000 -1.20000 AFIX 0 C8 1 0.409772 0.033949 0.947983 11.00000 0.01650 0.02908 = 0.01934 0.00444 -0.00655 -0.00649 AFIX 33 H8A 2 0.516741 0.048333 0.867792 11.00000 -1.50000 H8B 2 0.379262 0.091217 1.055999 11.00000 -1.50000 H8C 2 0.448797 -0.096274 0.956753 11.00000 -1.50000 AFIX 0 H2 2 0.031276 0.078837 1.068033 11.00000 0.03010 HKLF 4 REM cgh0303_0m in P1 REM R1 = 0.0179 for 4696 Fo > 4sig(Fo) and 0.0179 for all 4720 data REM 194 parameters refined using 3 restraints END WGHT 0.0349 0.1098 REM Highest difference peak 0.966, deepest hole -0.882, 1-sigma level 0.080 Q1 1 0.0603 0.6000 0.2755 11.00000 0.05 0.97 Q2 1 0.1223 0.7116 0.3774 11.00000 0.05 0.94 Q3 1 -0.0297 0.6991 0.3596 11.00000 0.05 0.84 Q4 1 0.2229 0.6150 0.2947 11.00000 0.05 0.84 Q5 1 0.0007 0.6381 0.3135 11.00000 0.05 0.71 ; _shelx_res_checksum 48302 loop_ _space_group_symop_operation_xyz 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_refinement_flags_posn _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Ru Ru1 0.09672(2) 0.65587(2) 0.32469(2) 0.00825(6) Uani d . . . 1 . . Cl Cl4 -0.15028(12) 0.74961(11) 0.59102(10) 0.01517(15) Uani d . . . 1 . . Cl Cl1 0.11801(11) 0.93381(10) 0.31970(10) 0.01274(14) Uani d . . . 1 . . Cl Cl3 0.08751(12) 0.37222(11) 0.32921(10) 0.01533(15) Uani d . . . 1 . . Cl Cl2 0.34580(12) 0.56223(12) 0.05789(10) 0.01770(16) Uani d . . . 1 . . S S1 -0.14248(12) 0.78050(11) 0.19500(10) 0.01122(15) Uani d . . . 1 . . N N1 0.3279(4) 0.5289(4) 0.4380(3) 0.0111(5) Uani d . . . 1 . . O O1 -0.1845(3) 0.9634(3) 0.1262(3) 0.0169(4) Uani d . . . 1 . . C C2 -0.3741(5) 0.7982(6) 0.3239(5) 0.0254(7) Uani d . . . 1 . . H H2A -0.352815 0.681485 0.371104 0.038 Uiso calc U . R 1 . . H H2B -0.434096 0.894432 0.413183 0.038 Uiso calc U . R 1 . . H H2C -0.460647 0.828205 0.257146 0.038 Uiso calc U . R 1 . . C C1 -0.0884(6) 0.6244(5) 0.0279(5) 0.0220(7) Uani d . . . 1 . . H H1A -0.060263 0.503591 0.06807 0.033 Uiso calc U . R 1 . . H H1B -0.201075 0.670225 -0.01181 0.033 Uiso calc U . R 1 . . H H1C 0.025145 0.615314 -0.062606 0.033 Uiso calc U . R 1 . . C C3 0.3493(4) 0.5865(4) 0.5694(4) 0.0122(5) Uani d . . . 1 . . S S2 0.55916(11) 0.42681(11) 0.61569(10) 0.01690(15) Uani d . . . 1 . . S S3 0.21985(12) 0.23680(11) 0.71337(10) 0.01690(15) Uani d . . . 1 . . C C4 0.2223(5) 0.7718(4) 0.6696(4) 0.0163(6) Uani d . . . 1 . . H H4A 0.273553 0.774019 0.757807 0.024 Uiso calc U . R 1 . . H H4B 0.223659 0.868659 0.597071 0.024 Uiso calc U . R 1 . . H H4C 0.088193 0.791474 0.718108 0.024 Uiso calc U . R 1 . . C C5 0.6236(5) 0.2774(4) 0.4493(4) 0.0172(6) Uani d . . . 1 . . H H5 0.737065 0.162052 0.418192 0.021 Uiso calc U . R 1 . . C C6 0.4844(4) 0.3529(4) 0.3703(4) 0.0142(5) Uani d . . . 1 . . H H6 0.492357 0.291812 0.277325 0.017 Uiso calc U . R 1 . . N N2 0.0597(4) 0.1288(4) 0.9744(3) 0.0156(5) Uani d . . . 1 . . C C7 0.2322(4) 0.1240(4) 0.8917(4) 0.0141(5) Uani d . . . 1 . . C C9 -0.0887(5) 0.2222(5) 0.9007(4) 0.0186(6) Uani d . . . 1 . . H H9 -0.216497 0.235376 0.945205 0.022 Uiso calc U . R 1 . . C C10 -0.0248(5) 0.2918(5) 0.7556(4) 0.0186(6) Uani d . . . 1 . . H H10 -0.102766 0.360012 0.688347 0.022 Uiso calc U . R 1 . . C C8 0.4098(5) 0.0339(5) 0.9480(4) 0.0234(7) Uani d . . . 1 . . H H8A 0.516741 0.048333 0.867792 0.035 Uiso calc U . R 1 . . H H8B 0.379262 0.091217 1.055999 0.035 Uiso calc U . R 1 . . H H8C 0.448797 -0.096274 0.956753 0.035 Uiso calc U . R 1 . . H H2 0.031(7) 0.079(7) 1.068(6) 0.030(12) Uiso d . . . 1 . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Ru1 0.00968(9) 0.00712(9) 0.00680(9) -0.00352(7) -0.00231(6) 0.00224(6) Cl4 0.0138(3) 0.0184(4) 0.0100(3) -0.0069(3) -0.0005(3) 0.0008(3) Cl1 0.0132(3) 0.0101(3) 0.0169(4) -0.0063(3) -0.0070(3) 0.0053(3) Cl3 0.0230(4) 0.0107(3) 0.0158(3) -0.0097(3) -0.0083(3) 0.0039(3) Cl2 0.0160(4) 0.0193(4) 0.0087(3) -0.0035(3) -0.0007(3) 0.0027(3) S1 0.0132(3) 0.0117(4) 0.0108(3) -0.0070(3) -0.0056(3) 0.0055(3) N1 0.0105(11) 0.0105(13) 0.0104(13) -0.0042(10) -0.0019(10) 0.0002(10) O1 0.0195(11) 0.0138(10) 0.0215(11) -0.0095(8) -0.0110(9) 0.0093(8) C2 0.0178(15) 0.044(2) 0.0231(16) -0.0202(15) -0.0120(13) 0.0176(15) C1 0.0329(18) 0.0180(16) 0.0214(16) -0.0108(15) -0.0185(15) 0.0021(13) C3 0.0128(13) 0.0134(13) 0.0117(12) -0.0080(11) -0.0044(10) 0.0068(10) S2 0.0143(3) 0.0196(4) 0.0186(4) -0.0073(3) -0.0095(3) 0.0053(3) S3 0.0204(4) 0.0201(4) 0.0126(3) -0.0129(3) -0.0043(3) 0.0063(3) C4 0.0207(15) 0.0142(14) 0.0145(13) -0.0077(12) -0.0071(12) 0.0005(11) C5 0.0114(13) 0.0146(13) 0.0187(14) -0.0019(11) -0.0032(11) 0.0022(11) C6 0.0135(13) 0.0123(13) 0.0119(13) -0.0043(11) -0.0014(10) 0.0026(10) N2 0.0182(13) 0.0152(12) 0.0132(11) -0.0089(10) -0.0039(10) 0.0049(10) C7 0.0160(14) 0.0127(12) 0.0108(12) -0.0055(11) -0.0033(11) 0.0025(10) C9 0.0186(14) 0.0188(14) 0.0221(15) -0.0116(12) -0.0081(12) 0.0072(12) C10 0.0214(15) 0.0227(16) 0.0192(15) -0.0141(13) -0.0117(12) 0.0097(12) C8 0.0165(15) 0.0291(18) 0.0193(16) -0.0065(13) -0.0065(12) 0.0044(14) 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' Cl Cl 0.1484 0.1585 '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' Ru Ru -1.2594 0.8363 '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' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag N1 Ru1 S1 . . 177.47(8) ? N1 Ru1 Cl3 . . 88.66(8) ? S1 Ru1 Cl3 . . 89.71(3) ? N1 Ru1 Cl1 . . 89.51(8) ? S1 Ru1 Cl1 . . 92.08(3) ? Cl3 Ru1 Cl1 . . 177.94(3) ? N1 Ru1 Cl4 . . 91.39(8) ? S1 Ru1 Cl4 . . 90.52(3) ? Cl3 Ru1 Cl4 . . 88.91(3) ? Cl1 Ru1 Cl4 . . 92.08(3) ? N1 Ru1 Cl2 . . 88.37(7) ? S1 Ru1 Cl2 . . 89.73(3) ? Cl3 Ru1 Cl2 . . 91.30(3) ? Cl1 Ru1 Cl2 . . 87.70(3) ? Cl4 Ru1 Cl2 . . 179.67(4) ? O1 S1 C2 . . 107.01(16) ? O1 S1 C1 . . 107.07(15) ? C2 S1 C1 . . 99.32(19) ? O1 S1 Ru1 . . 117.62(9) ? C2 S1 Ru1 . . 112.97(11) ? C1 S1 Ru1 . . 111.13(12) ? C3 N1 C6 . . 111.2(3) ? C3 N1 Ru1 . . 131.0(2) ? C6 N1 Ru1 . . 117.8(2) ? S1 C2 H2A . . 109.5 ? S1 C2 H2B . . 109.5 ? H2A C2 H2B . . 109.5 ? S1 C2 H2C . . 109.5 ? H2A C2 H2C . . 109.5 ? H2B C2 H2C . . 109.5 ? S1 C1 H1A . . 109.5 ? S1 C1 H1B . . 109.5 ? H1A C1 H1B . . 109.5 ? S1 C1 H1C . . 109.5 ? H1A C1 H1C . . 109.5 ? H1B C1 H1C . . 109.5 ? N1 C3 C4 . . 127.9(3) ? N1 C3 S2 . . 112.9(2) ? C4 C3 S2 . . 119.1(2) ? C5 S2 C3 . . 91.12(15) ? C7 S3 C10 . . 91.85(15) ? C3 C4 H4A . . 109.5 ? C3 C4 H4B . . 109.5 ? H4A C4 H4B . . 109.5 ? C3 C4 H4C . . 109.5 ? H4A C4 H4C . . 109.5 ? H4B C4 H4C . . 109.5 ? C6 C5 S2 . . 109.6(2) ? C6 C5 H5 . . 125.2 ? S2 C5 H5 . . 125.2 ? C5 C6 N1 . . 115.3(3) ? C5 C6 H6 . . 122.4 ? N1 C6 H6 . . 122.4 ? C7 N2 C9 . . 115.3(3) ? C7 N2 H2 . . 127.(3) ? C9 N2 H2 . . 118.(3) ? N2 C7 C8 . . 124.5(3) ? N2 C7 S3 . . 110.6(2) ? C8 C7 S3 . . 125.0(2) ? C10 C9 N2 . . 111.7(3) ? C10 C9 H9 . . 124.2 ? N2 C9 H9 . . 124.2 ? C9 C10 S3 . . 110.6(2) ? C9 C10 H10 . . 124.7 ? S3 C10 H10 . . 124.7 ? C7 C8 H8A . . 109.5 ? C7 C8 H8B . . 109.5 ? H8A C8 H8B . . 109.5 ? C7 C8 H8C . . 109.5 ? H8A C8 H8C . . 109.5 ? H8B C8 H8C . . 109.5 ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Ru1 N1 . 2.137(3) ? Ru1 S1 . 2.2831(8) ? Ru1 Cl3 . 2.3499(8) ? Ru1 Cl1 . 2.3523(8) ? Ru1 Cl4 . 2.3569(8) ? Ru1 Cl2 . 2.3662(8) ? S1 O1 . 1.478(2) ? S1 C2 . 1.775(3) ? S1 C1 . 1.779(4) ? N1 C3 . 1.323(4) ? N1 C6 . 1.394(4) ? C2 H2A . 0.96 ? C2 H2B . 0.96 ? C2 H2C . 0.96 ? C1 H1A . 0.96 ? C1 H1B . 0.96 ? C1 H1C . 0.96 ? C3 C4 . 1.498(4) ? C3 S2 . 1.717(3) ? S2 C5 . 1.712(3) ? S3 C7 . 1.697(3) ? S3 C10 . 1.715(3) ? C4 H4A . 0.96 ? C4 H4B . 0.96 ? C4 H4C . 0.96 ? C5 C6 . 1.350(4) ? C5 H5 . 0.93 ? C6 H6 . 0.93 ? N2 C7 . 1.322(4) ? N2 C9 . 1.385(4) ? N2 H2 . 0.87(5) ? C7 C8 . 1.476(4) ? C9 C10 . 1.355(5) ? C9 H9 . 0.93 ? C10 H10 . 0.93 ? C8 H8A . 0.96 ? C8 H8B . 0.96 ? C8 H8C . 0.96 ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag C1 H1A Cl3 . 0.96 2.73 3.361(3) 124.3 ? C4 H4B Cl1 . 0.96 2.66 3.310(3) 125.8 ? C4 H4C Cl4 . 0.96 2.63 3.350(3) 132.3 ? C5 H5 Cl1 1_645 0.93 2.6 3.474(3) 155.7 ? C10 H10 S2 1_455 0.93 2.77 3.546(3) 142.1 ? N2 H2 Cl1 1_546 0.87(5) 2.47(5) 3.249(3) 149.(4) ? N2 H2 O1 1_546 0.87(5) 2.25(5) 2.818(3) 123.(4) ?