#------------------------------------------------------------------------------ #$Date: 2021-10-16 01:59:07 +0300 (Sat, 16 Oct 2021) $ #$Revision: 269973 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/70/85/7708576.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_7708576 loop_ _publ_author_name 'Swaminathan, Srividya' 'Haribabu, Jebiti' 'Mohamed Kasim, Mohamed Subarkhan' 'dasararaju, gayathri' 'Balakrishnan, Nithya' 'Bhuvanesh, Nattamai' 'Echeverria, Cesar' 'Karvembu, R.' _publ_section_title ; Impact of aliphatic acyl and aromatic thioamide substituents on the anticancer activity of Ru(II)-p-cymene complexes carrying acylthiourea ligands -- In vitro and in vivo studies ; _journal_name_full 'Dalton Transactions' _journal_paper_doi 10.1039/D1DT02611A _journal_year 2021 _chemical_formula_moiety 'C23 H26 Cl2 N2 O Ru S' _chemical_formula_sum 'C23 H26 Cl2 N2 O Ru S' _chemical_formula_weight 550.49 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2ybc' _space_group_name_H-M_alt 'P 1 21/c 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _audit_creation_date 2018-11-13 _audit_creation_method ; Olex2 1.2 (compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) ; _audit_update_record ; 2021-09-18 deposited with the CCDC. 2021-10-15 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 92.235(2) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 9.1825(4) _cell_length_b 12.6851(5) _cell_length_c 19.9700(8) _cell_measurement_reflns_used 9858 _cell_measurement_temperature 110.0 _cell_measurement_theta_max 23.964 _cell_measurement_theta_min 2.220 _cell_volume 2324.35(17) _computing_cell_refinement 'SAINT v8.37A (Bruker, 2015)' _computing_data_collection 'APEX 3, BRUKER AXS' _computing_data_reduction 'SAINT v8.37A (Bruker, 2015)' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2015)' _computing_structure_solution 'ShelXT (Sheldrick, 2015)' _diffrn_ambient_temperature 110.0 _diffrn_detector 'Bruker APEX2 area detector' _diffrn_detector_area_resol_mean 7.9 _diffrn_detector_type 'CCD area detector' _diffrn_measured_fraction_theta_full 0.965 _diffrn_measured_fraction_theta_max 0.965 _diffrn_measurement_device 'three-circle diffractometer' _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_monochromator 'mirror optics' _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0319 _diffrn_reflns_av_unetI/netI 0.0249 _diffrn_reflns_Laue_measured_fraction_full 0.965 _diffrn_reflns_Laue_measured_fraction_max 0.965 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_number 22497 _diffrn_reflns_point_group_measured_fraction_full 0.965 _diffrn_reflns_point_group_measured_fraction_max 0.965 _diffrn_reflns_theta_full 23.907 _diffrn_reflns_theta_max 23.907 _diffrn_reflns_theta_min 2.220 _diffrn_source 'microfocus sealed X-ray tube' _diffrn_source_type 'Incoatec I\ms' _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 1.012 _exptl_absorpt_correction_T_max 0.4279 _exptl_absorpt_correction_T_min 0.3531 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0976 before and 0.0698 after correction. The Ratio of minimum to maximum transmission is 0.8252. The \l/2 correction factor is Not present.' _exptl_crystal_colour red _exptl_crystal_colour_primary red _exptl_crystal_density_diffrn 1.573 _exptl_crystal_description block _exptl_crystal_F_000 1120 _exptl_crystal_size_max 0.243 _exptl_crystal_size_mid 0.176 _exptl_crystal_size_min 0.149 _refine_diff_density_max 0.967 _refine_diff_density_min -0.610 _refine_diff_density_rms 0.110 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.310 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 275 _refine_ls_number_reflns 3494 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.310 _refine_ls_R_factor_all 0.0565 _refine_ls_R_factor_gt 0.0493 _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^)+11.2873P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0836 _refine_ls_wR_factor_ref 0.0882 _reflns_Friedel_coverage 0.000 _reflns_number_gt 3193 _reflns_number_total 3494 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d1dt02611a2.cif _cod_data_source_block svpacnap _cod_database_code 7708576 _shelx_shelxl_version_number 2018/3 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_max 0.864 _shelx_estimated_absorpt_t_min 0.791 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All N(H) groups At 1.5 times of: All C(H,H,H) groups 2.a Ternary CH refined with riding coordinates: C20(H20) 2.b Aromatic/amide H refined with riding coordinates: N1(H1), N2(H2), C5(H5), C6(H6), C7(H7), C10(H10), C11(H11), C12(H12), C13(H13), C15(H15), C16(H16), C18(H18), C19(H19) 2.c Idealised Me refined as rotating group: C3(H3A,H3B,H3C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C) ; _shelx_res_file ; TITL svpacnap_a.res in P2(1)/c svpacnap.res created by SHELXL-2018/3 at 12:40:49 on 13-Nov-2018 REM Old TITL SVPACNAP in P21/c #14 REM SHELXT solution in P2(1)/c REM R1 0.099, Rweak 0.011, Alpha 0.049, Orientation as input REM Formula found by SHELXT: C23 N2 O Cl3 Ru CELL 0.71073 9.1825 12.6851 19.97 90 92.235 90 ZERR 4 0.0004 0.0005 0.0008 0 0.002 0 LATT 1 SYMM -X,0.5+Y,0.5-Z SFAC C H Cl N O Ru S UNIT 92 104 8 8 4 4 4 L.S. 10 PLAN 20 SIZE 0.149 0.176 0.243 TEMP -163.15 BOND $H MORE -1 wpdb -1 htab CONF fmap 2 acta OMIT -4 48 REM REM REM WGHT 0.000000 11.287300 FVAR 0.29747 RU1 6 0.502168 0.225298 0.262751 11.00000 0.01790 0.01034 = 0.01830 -0.00206 -0.00414 0.00127 CL1 3 0.708414 0.110999 0.242911 11.00000 0.02198 0.01719 = 0.02551 0.00127 0.00127 0.00388 CL2 3 0.455384 0.120467 0.361147 11.00000 0.02789 0.01930 = 0.02070 0.00033 0.00036 0.00263 S1 7 0.654635 0.346094 0.329250 11.00000 0.02929 0.01079 = 0.03075 -0.00245 -0.01625 0.00065 O1 5 0.964257 0.153737 0.465391 11.00000 0.04232 0.02183 = 0.04534 0.00244 -0.02423 0.00169 N1 4 0.877633 0.340339 0.417706 11.00000 0.02894 0.01726 = 0.02889 -0.00028 -0.01199 0.00469 AFIX 43 H1 2 0.938512 0.304757 0.444265 11.00000 -1.20000 AFIX 0 N2 4 0.779214 0.178907 0.388283 11.00000 0.02795 0.00941 = 0.03712 0.00065 -0.01683 0.00012 AFIX 43 H2 2 0.712692 0.145048 0.363743 11.00000 -1.20000 AFIX 0 C1 1 0.778394 0.285953 0.382163 11.00000 0.02593 0.01913 = 0.02402 -0.00856 -0.00896 0.00010 C2 1 0.870187 0.117140 0.427693 11.00000 0.03028 0.01676 = 0.02634 0.00483 -0.00968 0.00058 C3 1 0.844438 0.001462 0.418533 11.00000 0.04708 0.01890 = 0.04905 0.00658 -0.02250 0.00243 AFIX 137 H3A 2 0.910190 -0.037950 0.449188 11.00000 -1.50000 H3B 2 0.863087 -0.018275 0.372203 11.00000 -1.50000 H3C 2 0.743173 -0.015147 0.428211 11.00000 -1.50000 AFIX 0 C4 1 0.893288 0.454135 0.416057 11.00000 0.02126 0.02554 = 0.01762 0.00041 -0.00991 -0.00138 C5 1 0.986642 0.498539 0.374385 11.00000 0.02801 0.02683 = 0.02227 -0.00877 -0.00315 0.00621 AFIX 43 H5 2 1.037589 0.455584 0.344144 11.00000 -1.20000 AFIX 0 C6 1 1.009868 0.608968 0.375107 11.00000 0.01793 0.03976 = 0.02144 0.00357 -0.00154 -0.00935 AFIX 43 H6 2 1.075438 0.639883 0.345142 11.00000 -1.20000 AFIX 0 C7 1 0.937700 0.671079 0.419041 11.00000 0.02243 0.01956 = 0.02232 -0.00125 -0.00750 -0.00052 AFIX 43 H7 2 0.954228 0.745004 0.419897 11.00000 -1.20000 AFIX 0 C8 1 0.837833 0.625134 0.463505 11.00000 0.01855 0.02041 = 0.01598 -0.00308 -0.00970 0.00449 C9 1 0.816052 0.513762 0.462203 11.00000 0.02216 0.01902 = 0.01649 -0.00064 -0.01078 -0.00021 C10 1 0.761650 0.685808 0.509630 11.00000 0.02759 0.02632 = 0.02501 -0.00366 -0.00711 0.00260 AFIX 43 H10 2 0.775805 0.759984 0.510743 11.00000 -1.20000 AFIX 0 C11 1 0.668856 0.641492 0.552416 11.00000 0.02809 0.03668 = 0.03029 -0.00216 0.00540 0.00307 AFIX 43 H11 2 0.618557 0.684282 0.582981 11.00000 -1.20000 AFIX 0 C12 1 0.647636 0.533977 0.551453 11.00000 0.03370 0.03621 = 0.02927 -0.00212 0.01409 -0.00385 AFIX 43 H12 2 0.582659 0.503754 0.581961 11.00000 -1.20000 AFIX 0 C13 1 0.716487 0.469580 0.508338 11.00000 0.03718 0.01770 = 0.02642 0.00554 -0.00484 -0.00694 AFIX 43 H13 2 0.698830 0.395795 0.508732 11.00000 -1.20000 AFIX 0 C14 1 0.498940 0.285385 0.159759 11.00000 0.02547 0.02043 = 0.01657 0.00070 -0.00694 -0.00199 C15 1 0.428706 0.185854 0.161802 11.00000 0.02434 0.01859 = 0.01788 -0.01110 -0.01139 0.00616 AFIX 43 H15 2 0.460526 0.131679 0.132961 11.00000 -1.20000 AFIX 0 C16 1 0.314833 0.163554 0.204223 11.00000 0.02033 0.01961 = 0.02678 -0.00067 -0.00911 -0.00406 AFIX 43 H16 2 0.271471 0.095549 0.203695 11.00000 -1.20000 AFIX 0 C17 1 0.264012 0.242543 0.248086 11.00000 0.02300 0.02362 = 0.02029 -0.00012 -0.00741 0.00512 C18 1 0.331894 0.342918 0.246736 11.00000 0.02655 0.01356 = 0.02500 -0.00240 -0.01075 0.00904 AFIX 43 H18 2 0.299319 0.397232 0.275284 11.00000 -1.20000 AFIX 0 C19 1 0.447077 0.363623 0.203713 11.00000 0.02732 0.01838 = 0.01888 0.00574 -0.00844 0.00390 AFIX 43 H19 2 0.490830 0.431497 0.204217 11.00000 -1.20000 AFIX 0 C20 1 0.625111 0.301867 0.115011 11.00000 0.03290 0.02660 = 0.02488 -0.00380 0.00044 0.00219 AFIX 13 H20 2 0.664665 0.230796 0.103923 11.00000 -1.20000 AFIX 0 C21 1 0.568271 0.351814 0.049747 11.00000 0.05406 0.05725 = 0.02486 -0.00002 0.00087 -0.01278 AFIX 137 H21A 2 0.489815 0.308178 0.029888 11.00000 -1.50000 H21B 2 0.647691 0.356917 0.018520 11.00000 -1.50000 H21C 2 0.530729 0.422488 0.058838 11.00000 -1.50000 AFIX 0 C22 1 0.749364 0.365846 0.146806 11.00000 0.03425 0.03986 = 0.03398 0.00630 0.00404 -0.00141 AFIX 137 H22A 2 0.714901 0.437096 0.156633 11.00000 -1.50000 H22B 2 0.829321 0.369941 0.115808 11.00000 -1.50000 H22C 2 0.784038 0.331778 0.188490 11.00000 -1.50000 AFIX 0 C23 1 0.144357 0.219037 0.294835 11.00000 0.02084 0.03608 = 0.03617 -0.00341 -0.00036 0.00028 AFIX 137 H23A 2 0.146748 0.144072 0.306688 11.00000 -1.50000 H23B 2 0.050026 0.236070 0.272830 11.00000 -1.50000 H23C 2 0.158082 0.261604 0.335545 11.00000 -1.50000 AFIX 0 HKLF 4 REM svpacnap_a.res in P2(1)/c REM wR2 = 0.0882, GooF = S = 1.310, Restrained GooF = 1.310 for all data REM R1 = 0.0493 for 3193 Fo > 4sig(Fo) and 0.0565 for all 3494 data REM 275 parameters refined using 0 restraints END WGHT 0.0000 11.2872 REM Instructions for potential hydrogen bonds HTAB N1 O1 HTAB N2 Cl1 HTAB N2 Cl2 EQIV $1 -x+2, -y, -z+1 HTAB C3 O1_$1 REM Highest difference peak 0.967, deepest hole -0.610, 1-sigma level 0.110 Q1 1 0.7920 0.3278 0.4623 11.00000 0.05 0.97 Q2 1 0.8779 0.1534 0.4930 11.00000 0.05 0.64 Q3 1 0.7633 0.4331 0.4626 11.00000 0.05 0.60 Q4 1 0.0243 0.3048 0.2486 11.00000 0.05 0.58 Q5 1 0.5269 0.2232 0.2147 11.00000 0.05 0.55 Q6 1 0.7923 -0.0037 0.4615 11.00000 0.05 0.50 Q7 1 0.1079 0.1134 0.3000 11.00000 0.05 0.48 Q8 1 0.4901 0.2340 0.3169 11.00000 0.05 0.44 Q9 1 0.3979 0.2189 0.3016 11.00000 0.05 0.43 Q10 1 0.6274 0.1320 0.2709 11.00000 0.05 0.40 Q11 1 0.5512 0.1363 0.3263 11.00000 0.05 0.38 Q12 1 0.4273 0.1838 0.3645 11.00000 0.05 0.38 Q13 1 0.0653 0.1908 0.2810 11.00000 0.05 0.37 Q14 1 0.6127 0.2179 0.2965 11.00000 0.05 0.37 Q15 1 0.8194 0.5034 0.4210 11.00000 0.05 0.37 Q16 1 0.7617 0.3552 0.2962 11.00000 0.05 0.36 Q17 1 0.7295 0.0644 0.2800 11.00000 0.05 0.35 Q18 1 1.0215 0.3865 0.4330 11.00000 0.05 0.34 Q19 1 0.9893 0.0182 0.3808 11.00000 0.05 0.34 Q20 1 0.0359 0.1386 0.2617 11.00000 0.05 0.34 ; _shelx_res_checksum 13131 _shelx_hkl_file ; 1 0 0 3799.72 95.99 1 0 0 4255.27 96.09 -2 0 0 595.64 15.80 2 0 0 606.24 16.10 2 0 0 614.24 16.40 2 0 0 641.04 15.90 -2 0 0 614.14 16.30 -2 0 0 641.34 15.90 -2 0 0 594.44 16.10 -3 0 0 795.02 21.30 3 0 0 821.22 21.10 3 0 0 793.62 21.60 3 0 0 853.71 22.60 3 0 0 881.11 21.90 -3 0 0 833.22 22.30 -3 0 0 863.61 21.80 -3 0 0 835.02 21.70 -4 0 0 1966.80 50.19 -4 0 0 2079.69 50.89 -4 0 0 1986.10 51.39 -4 0 0 2097.19 50.79 4 0 0 2089.29 52.09 4 0 0 1948.91 49.80 4 0 0 2014.20 50.79 4 0 0 2092.59 50.89 5 0 0 2045.70 50.49 5 0 0 2085.89 51.59 -5 0 0 2045.40 51.59 5 0 0 2014.70 52.89 -5 0 0 1964.00 52.29 5 0 0 2005.10 51.49 -5 0 0 1971.10 50.69 -5 0 0 2168.18 51.69 -6 0 0 1589.24 40.60 6 0 0 1527.05 44.50 -6 0 0 1561.14 41.80 -6 0 0 1487.25 41.50 6 0 0 1592.44 40.90 -7 0 0 227.78 11.00 7 0 0 224.48 11.00 8 0 0 338.07 15.60 -8 0 0 357.56 16.30 -9 0 0 50.59 23.90 9 0 0 91.59 13.10 10 0 0 66.19 15.50 -10 0 0 47.40 16.10 -1 -1 0 230.28 6.50 -1 -1 0 226.78 6.70 1 1 0 234.48 6.60 2 -1 0 0.40 0.20 2 -1 0 0.40 0.20 -2 -1 0 0.50 0.30 -2 -1 0 1.80 1.20 -2 1 0 0.30 0.30 -2 1 0 0.60 0.20 2 1 0 0.20 0.20 2 1 0 0.40 0.20 3 -1 0 114.39 4.90 3 -1 0 115.29 4.20 -3 -1 0 112.89 4.90 -3 -1 0 117.09 4.80 3 -1 0 112.69 4.30 -3 1 0 108.09 4.40 3 1 0 114.49 5.00 3 1 0 105.79 4.70 3 1 0 111.59 4.80 -3 1 0 117.19 4.80 -3 1 0 101.29 4.20 -3 1 0 115.79 4.20 4 -1 0 228.78 7.60 4 -1 0 226.78 7.40 -4 -1 0 232.98 8.00 4 -1 0 228.58 7.40 -4 -1 0 237.38 8.70 -4 -1 0 209.48 7.90 4 1 0 225.88 8.10 4 1 0 235.58 8.30 -4 1 0 230.98 7.30 -4 1 0 211.38 7.40 -4 1 0 212.98 8.20 -4 1 0 214.38 7.60 4 1 0 224.48 8.50 5 -1 0 52.19 4.10 5 -1 0 46.60 4.10 -5 -1 0 48.90 3.70 5 -1 0 52.89 3.60 5 -1 0 47.60 3.40 -5 -1 0 49.10 4.40 5 1 0 43.70 4.30 -5 1 0 38.50 3.80 -5 1 0 37.60 4.30 5 1 0 40.60 4.30 5 1 0 55.79 4.50 -6 -1 0 85.59 5.00 6 -1 0 78.29 4.40 6 1 0 90.29 6.20 -6 1 0 72.59 5.90 -6 1 0 69.19 6.20 6 1 0 90.59 6.20 7 -1 0 50.79 6.60 7 1 0 54.49 6.80 -8 -1 0 28.10 10.30 9 -1 0 18.80 12.00 -9 -1 0 5.00 2.90 0 -2 0 5579.34 122.69 0 -2 0 4988.50 122.39 0 -2 0 5099.79 122.49 0 2 0 4895.51 122.29 -1 -2 0 3516.15 85.99 1 -2 0 3562.04 86.09 -1 -2 0 3780.12 86.39 1 -2 0 3400.46 85.69 -1 2 0 3137.39 85.29 -1 2 0 3734.03 86.39 1 2 0 3710.83 86.39 1 2 0 3580.54 86.09 1 2 0 3883.71 86.59 -1 2 0 3530.15 85.79 -2 -2 0 1449.95 35.60 -2 -2 0 1448.36 35.50 2 -2 0 1396.76 35.10 2 -2 0 1359.96 35.00 -2 2 0 1387.76 34.90 -2 2 0 1343.27 35.20 2 2 0 1454.15 35.70 2 2 0 1414.36 35.10 2 2 0 1376.46 35.40 -3 -2 0 1615.24 40.30 3 -2 0 1561.14 39.90 -3 -2 0 1565.04 39.90 3 -2 0 1584.24 39.50 3 2 0 1578.44 40.20 -3 2 0 1571.94 39.60 3 2 0 1567.04 39.90 -3 2 0 1498.15 39.50 3 2 0 1579.64 40.10 -4 -2 0 1366.76 36.30 -4 -2 0 1392.76 36.90 4 -2 0 1402.76 36.80 4 2 0 1372.96 36.50 -4 2 0 1390.96 36.20 4 2 0 1437.96 37.70 4 2 0 1373.36 36.60 5 -2 0 819.42 22.50 -5 -2 0 798.22 23.20 -5 -2 0 774.22 23.30 -5 -2 0 821.92 23.10 5 -2 0 780.42 23.50 5 -2 0 821.52 21.70 -5 2 0 781.82 22.60 5 2 0 813.82 23.70 5 2 0 846.92 23.80 -5 2 0 832.82 23.40 5 2 0 827.12 23.60 -5 2 0 808.22 21.50 6 -2 0 408.76 13.40 -6 -2 0 429.66 14.20 -6 -2 0 412.26 14.40 -6 2 0 457.95 15.10 -6 2 0 425.66 14.00 6 2 0 434.66 15.00 6 2 0 422.56 14.80 7 -2 0 983.10 30.00 -7 -2 0 959.90 32.20 -7 -2 0 998.60 30.10 -7 -2 0 945.51 28.00 7 2 0 1004.10 29.50 -7 2 0 991.90 29.60 7 2 0 1040.70 30.30 -8 -2 0 488.25 19.90 8 -2 0 506.85 19.60 8 2 0 544.45 20.00 -8 2 0 515.45 19.50 9 -2 0 264.47 15.60 -9 -2 0 225.68 17.50 -9 2 0 248.48 19.10 9 2 0 215.18 16.20 10 -2 0 96.89 15.00 -10 2 0 91.09 14.90 10 2 0 75.29 15.10 0 -3 0 -0.20 0.30 0 -3 0 0.30 0.20 0 3 0 0.10 0.20 0 3 0 0.20 0.30 0 3 0 0.10 0.20 1 -3 0 463.75 12.40 -1 -3 0 484.55 13.00 1 -3 0 462.95 12.20 -1 -3 0 442.96 12.10 1 -3 0 464.85 12.80 -1 -3 0 447.26 12.50 1 3 0 438.26 12.50 -1 3 0 461.45 12.90 1 3 0 441.96 12.80 -1 3 0 446.16 12.20 -1 3 0 438.66 12.10 -2 -3 0 151.98 5.70 -2 -3 0 155.28 5.90 2 -3 0 144.79 5.20 2 -3 0 149.39 5.60 -2 3 0 149.29 5.20 2 3 0 155.48 6.00 -2 3 0 156.88 5.80 2 3 0 151.68 6.00 2 3 0 152.48 5.70 -3 -3 0 211.68 8.70 -3 -3 0 234.78 8.40 3 -3 0 237.88 8.00 3 3 0 227.68 9.20 3 3 0 239.98 8.00 4 -3 0 639.44 18.20 -4 -3 0 629.74 18.60 -4 -3 0 619.74 18.70 4 -3 0 635.64 18.50 -4 3 0 604.94 18.20 -4 3 0 620.64 18.00 4 3 0 630.54 18.50 4 3 0 643.44 19.10 4 3 0 645.04 19.00 5 -3 0 1.10 0.50 5 -3 0 1.40 0.70 5 3 0 1.60 0.70 -5 3 0 1.40 0.80 6 -3 0 34.50 4.00 -6 -3 0 41.10 4.80 -6 -3 0 32.50 5.90 -6 -3 0 36.70 5.90 -6 3 0 40.60 6.10 6 3 0 34.80 6.10 6 3 0 41.90 6.00 -6 3 0 35.10 4.70 7 -3 0 107.39 9.20 7 -3 0 111.89 8.10 -7 -3 0 114.69 7.30 -7 -3 0 130.89 9.50 7 3 0 136.79 9.40 7 3 0 129.79 8.90 8 -3 0 215.08 12.70 -8 -3 0 224.58 14.10 8 3 0 232.88 13.90 -8 3 0 207.28 12.60 -9 -3 0 28.60 14.00 -9 3 0 24.30 12.30 0 -4 0 384.26 11.10 0 -4 0 412.96 11.50 0 -4 0 382.66 11.30 0 4 0 377.46 11.00 0 4 0 372.86 11.30 0 4 0 377.66 11.20 1 -4 0 74.19 3.30 -1 -4 0 73.99 3.40 1 -4 0 78.39 3.40 1 -4 0 76.79 3.80 -1 -4 0 74.29 3.50 -1 -4 0 72.89 3.80 -1 4 0 69.69 3.30 1 4 0 69.99 3.80 -1 4 0 71.49 3.70 -1 4 0 69.59 3.30 1 4 0 70.69 3.50 2 -4 0 697.83 18.80 2 -4 0 768.52 19.60 2 -4 0 744.73 18.90 -2 -4 0 731.53 20.70 2 -4 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-1 20 213.58 17.20 4 -1 -20 223.18 16.10 -4 -1 20 218.58 18.10 4 -1 -20 218.38 16.00 -4 1 20 180.48 17.20 4 1 -20 211.78 16.00 4 1 -20 203.28 14.80 -4 1 20 211.38 16.80 -3 -1 20 509.15 22.30 -3 -1 20 533.65 23.50 3 -1 -20 509.55 22.10 3 -1 -20 515.85 22.20 3 1 -20 508.55 23.30 3 1 -20 501.25 21.10 -3 1 20 504.55 24.70 -3 1 20 509.15 22.00 -2 -1 20 1075.99 35.00 -2 -1 20 1011.20 35.20 2 -1 -20 1011.90 34.40 2 -1 -20 1053.29 34.10 2 1 -20 1015.00 33.20 -2 1 20 976.60 33.90 -2 1 20 1119.69 35.80 1 -1 -20 936.71 30.40 1 -1 -20 842.22 30.40 -1 -1 20 940.41 30.50 1 -1 -20 832.52 35.90 -1 -1 20 848.12 30.50 -1 1 20 804.52 29.10 -1 1 20 902.11 30.20 1 1 -20 889.01 29.80 -1 1 20 828.22 32.50 1 1 -20 864.21 44.30 0 -1 20 299.37 16.10 0 -1 20 304.97 16.10 0 -1 -20 326.97 16.30 0 1 20 287.47 15.90 0 1 20 316.47 16.00 0 1 -20 325.47 16.10 0 1 -20 361.76 20.30 1 -1 20 280.47 18.10 -1 -1 -20 269.57 17.70 1 -1 20 268.07 15.30 1 -1 20 295.37 15.60 -1 -1 -20 295.67 15.20 -1 1 -20 305.27 17.80 1 1 20 290.77 16.40 1 1 20 297.07 15.60 -1 1 -20 290.47 14.90 -2 -1 -20 713.23 28.50 2 -1 20 756.92 28.60 2 -1 20 764.02 27.60 2 -1 20 708.03 26.40 -2 -1 -20 734.33 26.50 2 1 20 700.93 27.50 2 1 20 735.23 27.30 -2 1 -20 737.83 28.50 -2 1 -20 730.43 26.40 3 -1 20 402.36 18.50 -3 -1 -20 365.96 20.60 3 -1 20 381.66 19.80 -3 -1 -20 366.46 18.40 -3 1 -20 372.76 17.80 3 1 20 345.97 19.80 -3 1 -20 374.16 20.80 3 1 20 406.96 18.60 -4 -1 -20 349.37 20.90 4 -1 20 349.27 18.60 -4 -1 -20 350.56 18.50 4 -1 20 329.17 19.70 4 1 20 354.76 18.40 -4 1 -20 339.27 17.90 4 1 20 352.46 19.70 -4 1 -20 348.67 20.80 5 -2 -20 4.30 3.30 5 2 -20 0.60 3.20 3 -2 -20 3.90 3.00 -3 -2 20 1.60 3.50 3 -2 -20 1.90 1.80 -2 -2 20 25.30 16.00 -2 -2 20 50.99 16.20 2 -2 -20 36.30 13.30 -2 2 20 43.40 12.20 1 -2 -20 44.40 12.70 -1 -2 20 33.50 12.00 -1 2 20 39.20 11.20 0 -2 20 33.50 11.50 0 -2 -20 21.20 11.90 0 -2 20 33.40 11.70 0 2 20 16.40 10.90 -1 -2 -20 17.60 10.30 1 2 20 35.00 17.30 -2 -2 -20 23.20 13.70 2 -2 20 21.30 13.20 3 -2 20 28.00 15.10 -3 2 -20 21.60 11.40 -4 -2 -20 24.40 12.20 4 -2 20 33.20 14.60 4 -2 20 20.70 13.70 -4 2 -20 19.30 12.10 -4 -3 20 99.79 16.00 4 -3 -20 138.09 14.30 4 -3 -20 108.79 14.90 4 3 -20 124.09 13.40 -4 3 20 120.49 15.10 -4 3 20 146.79 16.80 -3 -3 20 39.00 19.10 3 3 -20 19.10 11.60 -2 -3 20 118.29 15.80 2 -3 -20 106.19 14.70 2 3 -20 91.69 15.50 2 3 -20 76.29 12.30 -2 3 20 95.39 14.00 -1 -3 20 314.87 17.90 1 -3 -20 334.17 18.10 1 -3 -20 318.97 18.00 -1 3 20 327.97 16.90 1 3 -20 295.57 18.50 -1 3 20 355.06 17.70 1 3 -20 306.87 16.90 0 -3 -20 237.08 16.00 0 -3 -20 277.67 15.70 0 -3 20 211.48 16.10 0 3 20 240.18 14.20 0 3 -20 209.58 18.00 0 3 -20 244.98 15.90 0 3 20 265.17 14.10 -1 -3 -20 154.38 12.40 1 -3 20 137.99 12.80 1 -3 20 175.98 14.90 -1 3 -20 158.48 12.50 -1 3 -20 150.68 19.30 1 3 20 138.39 11.60 1 3 20 141.59 13.30 2 -3 20 112.69 13.90 -2 -3 -20 108.99 12.10 -2 -3 -20 101.89 16.20 2 3 20 96.49 11.90 -2 3 -20 84.19 12.00 -3 -3 -20 286.67 19.40 -3 -3 -20 253.57 15.70 3 -3 20 281.27 15.60 3 3 20 238.58 17.60 -3 3 -20 316.77 21.30 3 3 20 271.17 15.50 -3 3 -20 265.47 15.60 -4 -3 -20 208.88 14.70 -4 -3 -20 169.88 19.60 4 -3 20 201.18 15.90 4 -3 20 190.58 18.30 4 3 20 157.28 17.00 -4 3 -20 199.08 16.30 -4 3 -20 188.78 14.10 4 3 20 163.98 14.50 -4 -4 20 50.89 21.60 4 4 -20 21.60 13.00 -2 -4 20 90.99 17.90 -2 -4 20 68.49 15.20 -2 4 20 85.89 12.90 -2 4 20 110.89 14.50 -1 -4 20 38.80 15.60 -1 4 20 23.60 11.40 0 -4 -20 29.20 13.10 -1 -4 -20 143.19 16.70 -1 -4 -20 148.99 12.00 1 -4 20 141.09 12.60 1 4 20 140.99 11.20 -1 4 -20 137.89 12.60 -1 4 -20 114.09 16.90 2 -4 20 34.60 13.00 -2 -4 -20 64.69 11.60 2 -4 20 68.59 12.50 -2 4 -20 75.99 18.70 -2 4 -20 43.30 11.10 2 4 20 55.09 10.80 3 -4 20 24.30 15.70 -3 4 -20 18.60 12.20 -3 -5 20 41.90 16.80 1 -5 -20 47.70 13.10 -1 -5 20 61.39 16.50 1 -5 -20 74.59 12.50 1 5 -20 50.49 15.20 1 5 -20 59.59 11.20 -1 5 20 72.69 12.80 0 -5 20 183.08 15.00 0 5 20 186.18 12.80 0 5 -20 155.28 16.20 0 5 -20 176.78 15.00 -1 -5 -20 142.69 17.60 1 -5 20 167.08 13.80 1 -5 20 165.58 13.70 1 5 20 142.09 11.60 -1 5 -20 175.28 16.10 1 5 20 140.69 14.30 -1 5 -20 161.78 12.50 -2 -5 -20 128.59 17.10 -2 -5 -20 118.89 13.00 2 -5 20 106.19 14.90 2 5 20 87.29 14.40 -2 5 -20 103.49 12.00 2 5 20 91.69 11.70 -2 5 -20 102.59 16.60 3 -5 20 57.99 17.90 3 -5 20 105.99 14.10 3 5 20 101.29 12.30 -3 5 -20 79.89 13.20 3 5 20 77.19 15.30 -3 5 -20 75.69 17.70 -2 -6 20 30.80 18.50 1 -6 -20 50.79 15.60 1 -6 -20 50.39 14.10 1 6 -20 59.19 17.20 0 -6 -20 62.09 16.00 0 -6 20 35.50 13.50 0 6 -20 45.60 15.40 0 6 20 58.39 11.40 -2 -6 -20 26.30 12.50 -2 -6 -20 43.20 16.50 2 6 20 26.70 10.70 -2 6 -20 33.10 15.10 2 6 20 38.40 14.70 4 0 -21 0.90 3.10 -4 0 21 -2.00 2.40 4 0 -21 0.80 2.10 -4 0 21 1.70 3.30 -3 0 21 28.30 14.30 3 0 -21 22.10 15.20 2 0 -21 41.70 14.70 1 0 -21 49.10 18.20 1 0 -21 33.70 14.00 -1 0 21 40.30 12.50 0 0 -21 29.50 16.50 -1 0 -21 18.10 11.10 2 0 21 0.80 1.80 -2 0 -21 -1.30 2.40 -2 0 -21 -1.20 1.80 2 0 21 0.90 2.20 3 0 21 27.50 13.70 -4 -1 21 28.30 16.70 4 -1 -21 23.10 14.80 -4 -1 21 23.70 16.40 4 1 -21 25.00 13.40 3 -1 -21 24.30 13.80 3 -1 -21 26.70 14.40 -3 -1 21 34.60 13.90 3 1 -21 24.90 13.30 2 -1 -21 52.89 14.70 2 -1 -21 51.79 15.50 -2 1 21 76.29 13.40 2 1 -21 68.79 14.00 1 1 -21 31.50 13.80 -1 1 21 20.30 11.90 0 -1 21 40.00 12.80 0 -1 -21 53.39 14.80 0 -1 21 44.10 12.50 0 1 21 37.50 12.80 1 -1 21 170.58 13.80 1 -1 21 181.28 14.10 -1 -1 -21 172.18 17.60 1 1 21 174.18 15.50 1 1 21 206.68 13.70 -1 1 -21 198.98 13.80 1 1 21 193.38 14.50 2 -1 21 133.89 16.40 2 -1 21 131.19 13.80 -2 -1 -21 123.49 13.60 -2 1 -21 128.39 16.60 2 1 21 115.89 14.40 -2 1 -21 105.89 12.80 2 1 21 95.99 13.20 3 -1 21 42.30 14.50 -3 1 -21 23.00 15.90 3 1 21 40.90 13.50 -3 1 -21 37.00 11.90 4 -2 -21 32.90 14.20 -4 -2 21 32.30 15.70 -4 2 21 33.30 16.20 -4 2 21 53.19 16.20 3 -2 -21 21.90 13.90 3 -2 -21 41.90 14.90 2 -2 -21 94.49 15.40 2 -2 -21 75.79 15.20 -2 2 21 97.19 13.60 -1 -2 21 23.50 13.70 1 -2 -21 36.40 14.70 1 -2 -21 41.40 14.60 -1 -2 21 32.40 15.80 1 2 -21 39.50 13.90 -1 2 21 42.60 12.60 0 -2 21 36.00 13.70 0 -2 -21 39.80 13.90 0 -2 21 30.70 12.70 0 -2 -21 37.70 14.00 0 2 21 31.30 12.00 0 2 -21 27.50 14.10 0 2 21 24.60 12.10 -1 2 -21 29.90 12.50 1 2 21 24.00 13.00 -2 -2 -21 65.29 12.90 -2 -2 -21 82.79 15.70 2 -2 21 65.39 15.90 2 -2 21 65.29 13.90 -2 2 -21 73.09 12.30 2 2 21 76.59 12.20 -3 -2 -21 19.80 11.90 -3 2 -21 18.30 12.50 3 2 21 22.70 14.40 3 -3 -21 24.80 14.10 -3 -3 21 31.10 16.40 3 3 -21 25.20 12.90 2 3 -21 67.49 16.60 -2 3 21 55.89 14.60 1 -3 -21 57.39 14.90 1 -3 -21 80.99 15.90 -1 -3 21 87.19 15.00 -1 3 21 73.69 13.60 1 3 -21 80.69 15.50 0 -3 -21 231.98 17.00 0 -3 -21 222.08 17.70 0 3 -21 196.08 16.60 0 3 21 228.98 14.30 0 3 21 195.78 14.60 0 3 -21 170.18 18.70 1 -3 21 339.17 18.70 1 -3 21 279.07 16.30 -1 -3 -21 307.67 16.30 -1 -3 -21 319.77 19.60 -1 3 -21 281.27 16.50 -1 3 -21 273.07 23.40 1 3 21 298.97 15.60 2 -3 21 114.79 15.60 -2 -3 -21 101.99 13.10 -2 -3 -21 93.19 16.30 -2 3 -21 87.99 12.60 2 3 21 77.89 14.10 -3 -3 -21 30.30 17.00 -3 -3 -21 21.50 12.20 3 3 21 36.50 13.10 -3 3 -21 21.70 12.90 1 -4 -21 51.19 15.20 -1 -4 21 32.30 16.80 1 4 -21 45.10 15.80 -1 4 21 54.39 15.40 0 -4 -21 28.80 16.60 0 -4 21 41.20 16.60 0 4 -21 51.19 14.80 1 -4 21 42.70 16.60 1 -4 21 42.30 12.60 1 4 21 31.20 10.80 -1 4 -21 43.60 12.10 -2 -4 -21 26.70 12.40 -2 4 -21 34.70 20.00 -2 -5 21 61.09 20.10 -2 5 21 84.99 17.00 2 5 -21 66.19 20.30 -2 5 21 67.29 15.30 1 -5 -21 102.99 14.40 1 5 -21 100.29 16.80 -1 5 21 108.09 16.30 1 5 -21 105.19 12.30 0 -5 21 170.78 17.70 0 -5 -21 165.78 18.70 0 5 21 142.49 13.60 0 5 -21 117.59 15.10 -1 -5 -21 76.29 14.70 1 -5 21 54.09 13.80 1 -5 21 72.59 14.40 -1 5 -21 79.49 12.20 3 0 -22 52.39 16.00 3 0 -22 66.89 14.70 -2 0 22 141.69 14.70 2 0 -22 128.79 15.70 2 0 -22 112.89 16.60 -1 0 22 344.57 19.30 1 0 -22 393.26 20.30 1 0 -22 415.16 21.60 -1 0 22 405.36 22.10 0 0 22 2.10 2.00 1 0 22 164.78 14.10 1 0 22 162.08 15.80 1 0 22 159.18 17.90 -1 0 -22 197.28 18.30 -1 0 -22 169.78 14.50 2 0 22 71.19 13.70 -2 0 -22 59.99 16.50 -2 0 -22 55.59 12.80 3 -1 -22 327.37 19.50 3 1 -22 291.57 19.40 -2 -1 22 315.17 18.80 2 -1 -22 292.47 20.50 2 -1 -22 361.06 19.70 2 1 -22 350.26 18.90 -2 1 22 328.77 18.50 -1 -1 22 157.78 16.90 1 -1 -22 166.98 16.60 1 -1 -22 142.19 16.80 1 1 -22 125.39 19.70 -1 1 22 132.19 14.30 1 1 -22 150.38 16.70 0 -1 -22 117.89 16.90 0 -1 22 91.69 15.80 0 -1 -22 103.89 16.30 0 -1 22 109.09 14.70 0 1 22 84.39 13.00 0 1 22 99.69 16.60 0 1 22 106.89 14.50 1 -1 22 268.47 16.00 -1 -1 -22 201.38 20.30 1 -1 22 205.58 18.70 1 -1 22 270.37 16.00 -1 -1 -22 249.88 16.00 1 1 22 271.87 15.70 1 1 22 263.37 17.50 1 1 22 218.38 17.50 -1 1 -22 230.48 16.00 2 -1 22 376.56 22.60 -2 -1 -22 409.36 22.50 2 -1 22 390.66 20.00 -2 -1 -22 341.97 18.80 2 1 22 357.36 19.30 -2 1 -22 437.96 22.50 2 1 22 368.26 20.90 -2 1 -22 366.96 18.60 2 -2 -22 59.79 16.00 -2 -2 22 55.19 16.90 -2 2 22 51.39 14.60 0 -2 -22 34.30 16.50 0 -2 22 39.00 13.80 0 -2 22 37.50 14.20 0 2 22 42.20 13.40 0 2 -22 50.39 19.50 1 -2 22 37.80 13.70 -1 -2 -22 42.10 13.70 1 2 22 38.10 14.40 2 -3 -22 64.59 16.30 2 3 -22 49.20 13.80 -1 -3 22 292.67 18.80 1 -3 -22 261.87 19.20 1 -3 -22 255.47 20.40 1 3 -22 271.17 16.90 1 3 -22 300.97 20.40 -1 3 22 306.87 18.70 0 -3 22 301.17 18.10 0 -3 22 313.77 18.30 0 -3 -22 313.77 19.90 0 -3 -22 362.46 20.80 0 3 -22 326.77 19.40 0 3 22 303.57 17.60 0 3 22 336.67 17.10 0 3 -22 269.07 20.80 -1 -3 -22 118.19 17.90 -1 -3 -22 115.39 15.40 1 -3 22 138.99 17.80 1 3 22 150.48 13.60 -1 3 -22 132.29 14.30 _computing_structure_solution 'SHELXT 2014/4 (Sheldrick, 2014)' ; _shelx_hkl_checksum 43456 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' 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_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Ru1 Ru 0.50217(4) 0.22530(3) 0.26275(2) 0.01564(13) Uani 1 1 d . . . . . Cl1 Cl 0.70841(13) 0.11100(9) 0.24291(6) 0.0215(3) Uani 1 1 d . . . . . Cl2 Cl 0.45538(14) 0.12047(10) 0.36115(6) 0.0226(3) Uani 1 1 d . . . . . S1 S 0.65463(15) 0.34609(10) 0.32925(7) 0.0241(3) Uani 1 1 d . . . . . O1 O 0.9643(4) 0.1537(3) 0.4654(2) 0.0372(10) Uani 1 1 d . . . . . N1 N 0.8776(5) 0.3403(3) 0.4177(2) 0.0254(10) Uani 1 1 d . . . . . H1 H 0.938512 0.304757 0.444265 0.030 Uiso 1 1 calc R . . . . N2 N 0.7792(5) 0.1789(3) 0.3883(2) 0.0253(11) Uani 1 1 d . . . . . H2 H 0.712692 0.145048 0.363743 0.030 Uiso 1 1 calc R . . . . C1 C 0.7784(6) 0.2860(4) 0.3822(3) 0.0233(12) Uani 1 1 d . . . . . C2 C 0.8702(6) 0.1171(4) 0.4277(3) 0.0247(12) Uani 1 1 d . . . . . C3 C 0.8444(7) 0.0015(4) 0.4185(3) 0.0390(16) Uani 1 1 d . . . . . H3A H 0.910190 -0.037950 0.449188 0.058 Uiso 1 1 calc GR . . . . H3B H 0.863087 -0.018275 0.372203 0.058 Uiso 1 1 calc GR . . . . H3C H 0.743173 -0.015147 0.428211 0.058 Uiso 1 1 calc GR . . . . C4 C 0.8933(6) 0.4541(4) 0.4161(2) 0.0217(12) Uani 1 1 d . . . . . C5 C 0.9866(6) 0.4985(4) 0.3744(3) 0.0258(13) Uani 1 1 d . . . . . H5 H 1.037589 0.455584 0.344144 0.031 Uiso 1 1 calc R . . . . C6 C 1.0099(6) 0.6090(4) 0.3751(3) 0.0264(13) Uani 1 1 d . . . . . H6 H 1.075438 0.639883 0.345142 0.032 Uiso 1 1 calc R . . . . C7 C 0.9377(5) 0.6711(4) 0.4190(2) 0.0217(12) Uani 1 1 d . . . . . H7 H 0.954228 0.745004 0.419897 0.026 Uiso 1 1 calc R . . . . C8 C 0.8378(5) 0.6251(4) 0.4635(2) 0.0186(11) Uani 1 1 d . . . . . C9 C 0.8161(5) 0.5138(4) 0.4622(2) 0.0195(11) Uani 1 1 d . . . . . C10 C 0.7616(6) 0.6858(4) 0.5096(3) 0.0265(13) Uani 1 1 d . . . . . H10 H 0.775805 0.759984 0.510743 0.032 Uiso 1 1 calc R . . . . C11 C 0.6689(6) 0.6415(5) 0.5524(3) 0.0316(14) Uani 1 1 d . . . . . H11 H 0.618557 0.684282 0.582981 0.038 Uiso 1 1 calc R . . . . C12 C 0.6476(6) 0.5340(5) 0.5515(3) 0.0327(14) Uani 1 1 d . . . . . H12 H 0.582659 0.503754 0.581961 0.039 Uiso 1 1 calc R . . . . C13 C 0.7165(6) 0.4696(4) 0.5083(3) 0.0273(13) Uani 1 1 d . . . . . H13 H 0.698830 0.395795 0.508732 0.033 Uiso 1 1 calc R . . . . C14 C 0.4989(5) 0.2854(4) 0.1598(2) 0.0210(11) Uani 1 1 d . . . . . C15 C 0.4287(5) 0.1859(4) 0.1618(2) 0.0206(12) Uani 1 1 d . . . . . H15 H 0.460526 0.131679 0.132961 0.025 Uiso 1 1 calc R . . . . C16 C 0.3148(5) 0.1636(4) 0.2042(3) 0.0225(12) Uani 1 1 d . . . . . H16 H 0.271471 0.095549 0.203695 0.027 Uiso 1 1 calc R . . . . C17 C 0.2640(6) 0.2425(4) 0.2481(2) 0.0225(12) Uani 1 1 d . . . . . C18 C 0.3319(5) 0.3429(4) 0.2467(3) 0.0220(12) Uani 1 1 d . . . . . H18 H 0.299319 0.397232 0.275284 0.026 Uiso 1 1 calc R . . . . C19 C 0.4471(6) 0.3636(4) 0.2037(2) 0.0218(12) Uani 1 1 d . . . . . H19 H 0.490830 0.431497 0.204217 0.026 Uiso 1 1 calc R . . . . C20 C 0.6251(6) 0.3019(4) 0.1150(3) 0.0281(13) Uani 1 1 d . . . . . H20 H 0.664665 0.230796 0.103923 0.034 Uiso 1 1 calc R . . . . C21 C 0.5683(7) 0.3518(6) 0.0497(3) 0.0454(17) Uani 1 1 d . . . . . H21A H 0.489815 0.308178 0.029888 0.068 Uiso 1 1 calc GR . . . . H21B H 0.647691 0.356917 0.018520 0.068 Uiso 1 1 calc GR . . . . H21C H 0.530729 0.422488 0.058838 0.068 Uiso 1 1 calc GR . . . . C22 C 0.7494(6) 0.3658(5) 0.1468(3) 0.0360(14) Uani 1 1 d . . . . . H22A H 0.714901 0.437096 0.156633 0.054 Uiso 1 1 calc GR . . . . H22B H 0.829321 0.369941 0.115808 0.054 Uiso 1 1 calc GR . . . . H22C H 0.784038 0.331778 0.188490 0.054 Uiso 1 1 calc GR . . . . C23 C 0.1444(6) 0.2190(5) 0.2948(3) 0.0311(13) Uani 1 1 d . . . . . H23A H 0.146748 0.144072 0.306688 0.047 Uiso 1 1 calc GR . . . . H23B H 0.050026 0.236070 0.272830 0.047 Uiso 1 1 calc GR . . . . H23C H 0.158082 0.261604 0.335545 0.047 Uiso 1 1 calc GR . . . . 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 0.0179(2) 0.0103(2) 0.0183(2) -0.00206(17) -0.00414(15) 0.00127(17) Cl1 0.0220(7) 0.0172(6) 0.0255(7) 0.0013(5) 0.0013(5) 0.0039(5) Cl2 0.0279(7) 0.0193(6) 0.0207(7) 0.0003(5) 0.0004(5) 0.0026(5) S1 0.0293(8) 0.0108(6) 0.0307(8) -0.0025(5) -0.0162(6) 0.0006(5) O1 0.042(3) 0.022(2) 0.045(3) 0.0024(18) -0.024(2) 0.0017(18) N1 0.029(3) 0.017(2) 0.029(3) 0.000(2) -0.012(2) 0.005(2) N2 0.028(3) 0.009(2) 0.037(3) 0.0007(19) -0.017(2) 0.0001(19) C1 0.026(3) 0.019(3) 0.024(3) -0.009(2) -0.009(2) 0.000(2) C2 0.030(3) 0.017(3) 0.026(3) 0.005(2) -0.010(2) 0.001(2) C3 0.047(4) 0.019(3) 0.049(4) 0.007(3) -0.022(3) 0.002(3) C4 0.021(3) 0.026(3) 0.018(3) 0.000(2) -0.010(2) -0.001(2) C5 0.028(3) 0.027(3) 0.022(3) -0.009(2) -0.003(2) 0.006(2) C6 0.018(3) 0.040(3) 0.021(3) 0.004(3) -0.002(2) -0.009(3) C7 0.022(3) 0.020(3) 0.022(3) -0.001(2) -0.008(2) -0.001(2) C8 0.019(3) 0.020(3) 0.016(3) -0.003(2) -0.010(2) 0.004(2) C9 0.022(3) 0.019(3) 0.016(3) -0.001(2) -0.011(2) 0.000(2) C10 0.028(3) 0.026(3) 0.025(3) -0.004(2) -0.007(2) 0.003(2) C11 0.028(3) 0.037(3) 0.030(3) -0.002(3) 0.005(3) 0.003(3) C12 0.034(3) 0.036(3) 0.029(3) -0.002(3) 0.014(3) -0.004(3) C13 0.037(3) 0.018(3) 0.026(3) 0.006(2) -0.005(3) -0.007(2) C14 0.025(3) 0.020(3) 0.017(3) 0.001(2) -0.007(2) -0.002(2) C15 0.024(3) 0.019(3) 0.018(3) -0.011(2) -0.011(2) 0.006(2) C16 0.020(3) 0.020(3) 0.027(3) -0.001(2) -0.009(2) -0.004(2) C17 0.023(3) 0.024(3) 0.020(3) 0.000(2) -0.007(2) 0.005(2) C18 0.027(3) 0.014(3) 0.025(3) -0.002(2) -0.011(2) 0.009(2) C19 0.027(3) 0.018(3) 0.019(3) 0.006(2) -0.008(2) 0.004(2) C20 0.033(3) 0.027(3) 0.025(3) -0.004(2) 0.000(2) 0.002(2) C21 0.054(4) 0.057(4) 0.025(3) 0.000(3) 0.001(3) -0.013(4) C22 0.034(3) 0.040(4) 0.034(3) 0.006(3) 0.004(3) -0.001(3) C23 0.021(3) 0.036(3) 0.036(3) -0.003(3) 0.000(2) 0.000(3) 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 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag Cl1 Ru1 S1 91.67(5) . . ? Cl2 Ru1 Cl1 88.21(4) . . ? Cl2 Ru1 S1 91.11(5) . . ? C14 Ru1 Cl1 92.10(14) . . ? C14 Ru1 Cl2 162.64(13) . . ? C14 Ru1 S1 106.22(13) . . ? C14 Ru1 C17 82.18(19) . . ? C15 Ru1 Cl1 85.79(13) . . ? C15 Ru1 Cl2 124.80(14) . . ? C15 Ru1 S1 143.82(15) . . ? C15 Ru1 C14 38.05(19) . . ? C15 Ru1 C16 37.58(19) . . ? C15 Ru1 C17 68.10(19) . . ? C15 Ru1 C18 79.93(19) . . ? C15 Ru1 C19 67.74(19) . . ? C16 Ru1 Cl1 107.52(14) . . ? C16 Ru1 Cl2 94.37(14) . . ? C16 Ru1 S1 160.17(14) . . ? C16 Ru1 C14 68.99(19) . . ? C16 Ru1 C17 37.76(19) . . ? C17 Ru1 Cl1 144.34(14) . . ? C17 Ru1 Cl2 87.47(14) . . ? C17 Ru1 S1 123.78(14) . . ? C18 Ru1 Cl1 160.98(15) . . ? C18 Ru1 Cl2 110.25(15) . . ? C18 Ru1 S1 92.48(13) . . ? C18 Ru1 C14 68.92(19) . . ? C18 Ru1 C16 67.74(19) . . ? C18 Ru1 C17 37.77(19) . . ? C19 Ru1 Cl1 124.22(14) . . ? C19 Ru1 Cl2 147.30(14) . . ? C19 Ru1 S1 84.49(14) . . ? C19 Ru1 C14 38.03(19) . . ? C19 Ru1 C16 80.61(19) . . ? C19 Ru1 C17 68.75(19) . . ? C19 Ru1 C18 38.01(19) . . ? C1 S1 Ru1 114.36(18) . . ? C1 N1 H1 117.6 . . ? C1 N1 C4 124.9(4) . . ? C4 N1 H1 117.6 . . ? C1 N2 H2 115.8 . . ? C1 N2 C2 128.4(4) . . ? C2 N2 H2 115.8 . . ? N1 C1 S1 121.8(4) . . ? N1 C1 N2 118.0(5) . . ? N2 C1 S1 120.2(4) . . ? O1 C2 N2 122.7(5) . . ? O1 C2 C3 123.7(5) . . ? N2 C2 C3 113.6(4) . . ? C2 C3 H3A 109.5 . . ? C2 C3 H3B 109.5 . . ? C2 C3 H3C 109.5 . . ? H3A C3 H3B 109.5 . . ? H3A C3 H3C 109.5 . . ? H3B C3 H3C 109.5 . . ? C5 C4 N1 119.9(5) . . ? C5 C4 C9 122.1(5) . . ? C9 C4 N1 117.9(5) . . ? C4 C5 H5 119.7 . . ? C4 C5 C6 120.5(5) . . ? C6 C5 H5 119.7 . . ? C5 C6 H6 120.0 . . ? C7 C6 C5 119.9(5) . . ? C7 C6 H6 120.0 . . ? C6 C7 H7 119.9 . . ? C6 C7 C8 120.2(5) . . ? C8 C7 H7 119.9 . . ? C7 C8 C9 119.1(5) . . ? C10 C8 C7 122.2(5) . . ? C10 C8 C9 118.7(5) . . ? C4 C9 C8 118.1(5) . . ? C4 C9 C13 124.1(5) . . ? C8 C9 C13 117.8(5) . . ? C8 C10 H10 119.1 . . ? C11 C10 C8 121.9(5) . . ? C11 C10 H10 119.1 . . ? C10 C11 H11 120.2 . . ? C10 C11 C12 119.7(5) . . ? C12 C11 H11 120.2 . . ? C11 C12 H12 118.9 . . ? C13 C12 C11 122.3(5) . . ? C13 C12 H12 118.9 . . ? C9 C13 H13 120.2 . . ? C12 C13 C9 119.6(5) . . ? C12 C13 H13 120.2 . . ? C15 C14 Ru1 69.7(3) . . ? C15 C14 C19 116.1(5) . . ? C15 C14 C20 120.1(5) . . ? C19 C14 Ru1 69.9(3) . . ? C19 C14 C20 123.7(5) . . ? C20 C14 Ru1 128.5(3) . . ? Ru1 C15 H15 129.9 . . ? C14 C15 Ru1 72.2(3) . . ? C14 C15 H15 118.4 . . ? C16 C15 Ru1 72.3(3) . . ? C16 C15 C14 123.2(5) . . ? C16 C15 H15 118.4 . . ? Ru1 C16 H16 130.7 . . ? C15 C16 Ru1 70.2(3) . . ? C15 C16 H16 120.0 . . ? C15 C16 C17 120.1(5) . . ? C17 C16 Ru1 71.9(3) . . ? C17 C16 H16 120.0 . . ? C16 C17 Ru1 70.4(3) . . ? C16 C17 C23 120.6(5) . . ? C18 C17 Ru1 70.0(3) . . ? C18 C17 C16 117.8(5) . . ? C18 C17 C23 121.6(5) . . ? C23 C17 Ru1 130.1(4) . . ? Ru1 C18 H18 130.6 . . ? C17 C18 Ru1 72.3(3) . . ? C17 C18 H18 119.4 . . ? C19 C18 Ru1 70.5(3) . . ? C19 C18 C17 121.2(5) . . ? C19 C18 H18 119.4 . . ? Ru1 C19 H19 129.8 . . ? C14 C19 Ru1 72.1(3) . . ? C14 C19 H19 119.2 . . ? C18 C19 Ru1 71.5(3) . . ? C18 C19 C14 121.5(5) . . ? C18 C19 H19 119.2 . . ? C14 C20 H20 107.5 . . ? C14 C20 C21 108.7(5) . . ? C14 C20 C22 114.1(4) . . ? C21 C20 H20 107.5 . . ? C22 C20 H20 107.5 . . ? C22 C20 C21 111.2(5) . . ? C20 C21 H21A 109.5 . . ? C20 C21 H21B 109.5 . . ? C20 C21 H21C 109.5 . . ? H21A C21 H21B 109.5 . . ? H21A C21 H21C 109.5 . . ? H21B C21 H21C 109.5 . . ? C20 C22 H22A 109.5 . . ? C20 C22 H22B 109.5 . . ? C20 C22 H22C 109.5 . . ? H22A C22 H22B 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? C17 C23 H23A 109.5 . . ? C17 C23 H23B 109.5 . . ? C17 C23 H23C 109.5 . . ? H23A C23 H23B 109.5 . . ? H23A C23 H23C 109.5 . . ? H23B C23 H23C 109.5 . . ? 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 Cl1 2.4299(13) . ? Ru1 Cl2 2.4248(13) . ? Ru1 S1 2.4345(13) . ? Ru1 C14 2.193(5) . ? Ru1 C15 2.159(5) . ? Ru1 C16 2.187(5) . ? Ru1 C17 2.206(5) . ? Ru1 C18 2.176(5) . ? Ru1 C19 2.163(5) . ? S1 C1 1.702(5) . ? O1 C2 1.216(6) . ? N1 H1 0.8800 . ? N1 C1 1.327(6) . ? N1 C4 1.451(6) . ? N2 H2 0.8800 . ? N2 C1 1.363(6) . ? N2 C2 1.371(6) . ? C2 C3 1.496(7) . ? C3 H3A 0.9800 . ? C3 H3B 0.9800 . ? C3 H3C 0.9800 . ? C4 C5 1.342(7) . ? C4 C9 1.405(7) . ? C5 H5 0.9500 . ? C5 C6 1.417(8) . ? C6 H6 0.9500 . ? C6 C7 1.369(7) . ? C7 H7 0.9500 . ? C7 C8 1.426(7) . ? C8 C9 1.427(7) . ? C8 C10 1.407(7) . ? C9 C13 1.437(7) . ? C10 H10 0.9500 . ? C10 C11 1.352(8) . ? C11 H11 0.9500 . ? C11 C12 1.378(8) . ? C12 H12 0.9500 . ? C12 C13 1.360(8) . ? C13 H13 0.9500 . ? C14 C15 1.419(7) . ? C14 C19 1.419(7) . ? C14 C20 1.505(7) . ? C15 H15 0.9500 . ? C15 C16 1.400(7) . ? C16 H16 0.9500 . ? C16 C17 1.422(7) . ? C17 C18 1.418(7) . ? C17 C23 1.499(7) . ? C18 H18 0.9500 . ? C18 C19 1.413(7) . ? C19 H19 0.9500 . ? C20 H20 1.0000 . ? C20 C21 1.523(8) . ? C20 C22 1.519(8) . ? C21 H21A 0.9800 . ? C21 H21B 0.9800 . ? C21 H21C 0.9800 . ? C22 H22A 0.9800 . ? C22 H22B 0.9800 . ? C22 H22C 0.9800 . ? C23 H23A 0.9800 . ? C23 H23B 0.9800 . ? C23 H23C 0.9800 . ? 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 Ru1 S1 C1 N1 174.3(4) . . . . ? Ru1 S1 C1 N2 -4.7(5) . . . . ? Ru1 C14 C15 C16 53.7(4) . . . . ? Ru1 C14 C19 C18 -53.9(4) . . . . ? Ru1 C14 C20 C21 -176.4(4) . . . . ? Ru1 C14 C20 C22 -51.6(6) . . . . ? Ru1 C15 C16 C17 53.7(4) . . . . ? Ru1 C16 C17 C18 53.2(4) . . . . ? Ru1 C16 C17 C23 -125.7(5) . . . . ? Ru1 C17 C18 C19 52.9(4) . . . . ? Ru1 C18 C19 C14 54.2(4) . . . . ? N1 C4 C5 C6 -176.1(4) . . . . ? N1 C4 C9 C8 176.3(4) . . . . ? N1 C4 C9 C13 -3.6(7) . . . . ? C1 N1 C4 C5 -93.5(7) . . . . ? C1 N1 C4 C9 90.8(6) . . . . ? C1 N2 C2 O1 2.1(10) . . . . ? C1 N2 C2 C3 -176.6(6) . . . . ? C2 N2 C1 S1 179.6(5) . . . . ? C2 N2 C1 N1 0.6(9) . . . . ? C4 N1 C1 S1 -0.1(8) . . . . ? C4 N1 C1 N2 178.8(5) . . . . ? C4 C5 C6 C7 0.6(8) . . . . ? C4 C9 C13 C12 179.5(5) . . . . ? C5 C4 C9 C8 0.7(7) . . . . ? C5 C4 C9 C13 -179.2(5) . . . . ? C5 C6 C7 C8 -0.8(7) . . . . ? C6 C7 C8 C9 0.9(7) . . . . ? C6 C7 C8 C10 179.8(5) . . . . ? C7 C8 C9 C4 -0.9(7) . . . . ? C7 C8 C9 C13 179.0(4) . . . . ? C7 C8 C10 C11 -178.9(5) . . . . ? C8 C9 C13 C12 -0.4(7) . . . . ? C8 C10 C11 C12 0.2(8) . . . . ? C9 C4 C5 C6 -0.6(8) . . . . ? C9 C8 C10 C11 -0.1(8) . . . . ? C10 C8 C9 C4 -179.8(4) . . . . ? C10 C8 C9 C13 0.1(7) . . . . ? C10 C11 C12 C13 -0.4(9) . . . . ? C11 C12 C13 C9 0.5(9) . . . . ? C14 C15 C16 Ru1 -53.7(4) . . . . ? C14 C15 C16 C17 0.1(7) . . . . ? C15 C14 C19 Ru1 53.7(4) . . . . ? C15 C14 C19 C18 -0.1(7) . . . . ? C15 C14 C20 C21 96.5(6) . . . . ? C15 C14 C20 C22 -138.7(5) . . . . ? C15 C16 C17 Ru1 -52.9(4) . . . . ? C15 C16 C17 C18 0.3(7) . . . . ? C15 C16 C17 C23 -178.7(4) . . . . ? C16 C17 C18 Ru1 -53.4(4) . . . . ? C16 C17 C18 C19 -0.6(7) . . . . ? C17 C18 C19 Ru1 -53.7(4) . . . . ? C17 C18 C19 C14 0.5(7) . . . . ? C19 C14 C15 Ru1 -53.8(4) . . . . ? C19 C14 C15 C16 -0.1(7) . . . . ? C19 C14 C20 C21 -86.3(6) . . . . ? C19 C14 C20 C22 38.5(7) . . . . ? C20 C14 C15 Ru1 123.6(4) . . . . ? C20 C14 C15 C16 177.3(5) . . . . ? C20 C14 C19 Ru1 -123.5(5) . . . . ? C20 C14 C19 C18 -177.4(4) . . . . ? C23 C17 C18 Ru1 125.5(5) . . . . ? C23 C17 C18 C19 178.4(5) . . . . ?