#------------------------------------------------------------------------------ #$Date: 2021-10-16 01:59:07 +0300 (Sat, 16 Oct 2021) $ #$Revision: 269973 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/70/85/7708571.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_7708571 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 'C24 H34 Cl2 N2 O Ru S' _chemical_formula_sum 'C24 H34 Cl2 N2 O Ru S' _chemical_formula_weight 570.56 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _audit_creation_date 2018-07-10 _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 106.287(4) _cell_angle_beta 94.363(5) _cell_angle_gamma 100.568(4) _cell_formula_units_Z 2 _cell_length_a 9.3887(14) _cell_length_b 10.7387(15) _cell_length_c 13.0579(19) _cell_measurement_reflns_used 9984 _cell_measurement_temperature 110.0 _cell_measurement_theta_max 27.700 _cell_measurement_theta_min 2.582 _cell_volume 1230.9(3) _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 0.994 _diffrn_measured_fraction_theta_max 0.994 _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 0.0624 _diffrn_reflns_av_unetI/netI 0.0478 _diffrn_reflns_Laue_measured_fraction_full 0.994 _diffrn_reflns_Laue_measured_fraction_max 0.994 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_number 18148 _diffrn_reflns_point_group_measured_fraction_full 0.994 _diffrn_reflns_point_group_measured_fraction_max 0.994 _diffrn_reflns_theta_full 24.998 _diffrn_reflns_theta_max 24.998 _diffrn_reflns_theta_min 2.188 _diffrn_source 'microfocus sealed X-ray tube' _diffrn_source_type 'Incoatec I\ms' _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.958 _exptl_absorpt_correction_T_max 0.3215 _exptl_absorpt_correction_T_min 0.2160 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1527 before and 0.0976 after correction. The Ratio of minimum to maximum transmission is 0.6719. The \l/2 correction factor is Not present.' _exptl_crystal_colour brown _exptl_crystal_colour_primary brown _exptl_crystal_density_diffrn 1.539 _exptl_crystal_description block _exptl_crystal_F_000 588 _exptl_crystal_size_max 0.469 _exptl_crystal_size_mid 0.287 _exptl_crystal_size_min 0.154 _refine_diff_density_max 0.994 _refine_diff_density_min -1.749 _refine_diff_density_rms 0.147 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.118 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 278 _refine_ls_number_reflns 4308 _refine_ls_number_restraints 72 _refine_ls_restrained_S_all 1.109 _refine_ls_R_factor_all 0.0596 _refine_ls_R_factor_gt 0.0534 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0431P)^2^+7.5109P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1219 _refine_ls_wR_factor_ref 0.1285 _reflns_Friedel_coverage 0.000 _reflns_number_gt 3883 _reflns_number_total 4308 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d1dt02611a2.cif _cod_data_source_block svsphcan _cod_database_code 7708571 _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 0.866 _shelx_estimated_absorpt_t_min 0.662 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups, All N(H) groups At 1.5 times of: All C(H,H,H) groups 2. Uiso/Uaniso restraints and constraints C15 \\sim C16 \\sim C17 \\sim C18 \\sim C19 \\sim C20: within 2A with sigma of 0.005 and sigma for terminal atoms of 0.01 Uanis(C18) = Uanis(C19) 3. Rigid body (RIGU) restrains C15, C16, C17, C18, C19, C20 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005 4.a Ternary CH refined with riding coordinates: C21(H21) 4.b Secondary CH2 refined with riding coordinates: C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B) 4.c Aromatic/amide H refined with riding coordinates: N1(H1), N2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C16(H16), C17(H17), C19(H19), C20(H20) 4.d Idealised Me refined as rotating group: C14(H14A,H14B,H14C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,H24B, H24C) ; _shelx_res_file ; TITL svsphcan_a.res in P-1 svsphcan.res created by SHELXL-2018/3 at 16:02:09 on 10-Jul-2018 REM Old TITL SVSPHCAN in P1 #1 REM SHELXT solution in P-1 REM R1 0.098, Rweak 0.007, Alpha 0.031, Orientation as input REM Formula found by SHELXT: C24 N2 O Cl3 Ru CELL 0.71073 9.3887 10.7387 13.0579 106.287 94.363 100.568 ZERR 2 0.0014 0.0015 0.0019 0.004 0.005 0.004 LATT 1 SFAC C H Cl N O Ru S UNIT 48 68 4 4 2 2 2 SIMU 0.005 0.01 2 C15 > C20 RIGU 0.005 0.005 C15 > C20 EADP C18 C19 L.S. 10 PLAN 20 SIZE 0.154 0.287 0.469 TEMP -163.15 more -1 wpdb -1 htab conf BOND $H fmap 2 acta OMIT -4 50 REM REM REM WGHT 0.043100 7.510900 FVAR 0.66940 RU1 6 0.252849 0.204818 0.540064 11.00000 0.01543 0.00945 = 0.01368 0.00251 -0.00008 -0.00099 CL1 3 0.085512 0.318057 0.647128 11.00000 0.02060 0.01913 = 0.01845 0.00590 0.00270 0.00669 CL2 3 0.454665 0.365712 0.657778 11.00000 0.02089 0.01379 = 0.01996 0.00161 -0.00084 -0.00593 S1 7 0.272471 0.063893 0.653334 11.00000 0.02302 0.00865 = 0.01279 0.00103 0.00016 0.00092 O1 5 0.348741 0.315209 1.006383 11.00000 0.04995 0.01662 = 0.01761 0.00400 -0.00355 0.00807 N1 4 0.340553 0.085800 0.859455 11.00000 0.02614 0.01427 = 0.01361 0.00235 0.00220 0.00406 AFIX 43 H1 2 0.348568 0.130875 0.927996 11.00000 -1.20000 AFIX 0 N2 4 0.279207 0.270447 0.826120 11.00000 0.02509 0.00846 = 0.01373 0.00361 -0.00108 0.00237 AFIX 43 H2 2 0.242906 0.304045 0.778352 11.00000 -1.20000 AFIX 0 C1 1 0.300142 0.143641 0.787688 11.00000 0.01675 0.01364 = 0.01563 0.00094 0.00097 -0.00081 C2 1 0.371960 -0.043661 0.834069 11.00000 0.03480 0.00920 = 0.01303 0.00187 0.00055 0.00208 C3 1 0.512622 -0.056002 0.857917 11.00000 0.02843 0.01561 = 0.01582 0.00305 0.00280 0.00495 AFIX 43 H3 2 0.587714 0.020801 0.890488 11.00000 -1.20000 AFIX 0 C4 1 0.544534 -0.181557 0.834124 11.00000 0.04302 0.02810 = 0.02307 0.01840 0.00989 0.01394 AFIX 43 H4 2 0.641716 -0.190726 0.850389 11.00000 -1.20000 AFIX 0 C5 1 0.434796 -0.293297 0.786729 11.00000 0.05549 0.01297 = 0.02172 0.00879 0.00941 0.00745 AFIX 43 H5 2 0.456694 -0.379114 0.769662 11.00000 -1.20000 AFIX 0 C6 1 0.293523 -0.279514 0.764387 11.00000 0.04632 0.01078 = 0.02139 0.00527 0.00766 -0.00233 AFIX 43 H6 2 0.218484 -0.356663 0.732911 11.00000 -1.20000 AFIX 0 C7 1 0.258792 -0.155578 0.786879 11.00000 0.03521 0.01458 = 0.01693 0.00375 -0.00165 -0.00284 AFIX 43 H7 2 0.161461 -0.146615 0.770872 11.00000 -1.20000 AFIX 0 C8 1 0.308657 0.351626 0.931474 11.00000 0.02283 0.01355 = 0.01745 0.00264 0.00019 0.00074 C9 1 0.287005 0.489699 0.942059 11.00000 0.03058 0.00947 = 0.01624 0.00070 0.00158 0.00127 AFIX 23 H9A 2 0.194536 0.483880 0.897416 11.00000 -1.20000 H9B 2 0.367832 0.537043 0.913581 11.00000 -1.20000 AFIX 0 C10 1 0.281743 0.570147 1.057621 11.00000 0.03195 0.01366 = 0.01717 0.00164 -0.00290 0.00349 AFIX 23 H10A 2 0.376539 0.581676 1.101676 11.00000 -1.20000 H10B 2 0.204683 0.520980 1.087968 11.00000 -1.20000 AFIX 0 C11 1 0.250171 0.706809 1.063552 11.00000 0.02897 0.01489 = 0.01901 -0.00211 0.00181 0.00245 AFIX 23 H11A 2 0.273930 0.764325 1.139170 11.00000 -1.20000 H11B 2 0.314915 0.747913 1.020136 11.00000 -1.20000 AFIX 0 C12 1 0.092315 0.701287 1.023386 11.00000 0.03517 0.01481 = 0.02799 0.00036 -0.00314 0.00149 AFIX 23 H12A 2 0.028342 0.661513 1.067940 11.00000 -1.20000 H12B 2 0.068412 0.641428 0.948539 11.00000 -1.20000 AFIX 0 C13 1 0.056345 0.834922 1.025316 11.00000 0.03919 0.02400 = 0.02374 0.00089 -0.00282 0.00954 AFIX 23 H13A 2 -0.045139 0.819409 0.989999 11.00000 -1.20000 H13B 2 0.122256 0.876574 0.982860 11.00000 -1.20000 AFIX 0 C14 1 0.071360 0.931505 1.139017 11.00000 0.03825 0.02084 = 0.02452 0.00323 0.00758 0.01101 AFIX 137 H14A 2 0.041531 1.012932 1.134823 11.00000 -1.50000 H14B 2 0.173393 0.953239 1.172507 11.00000 -1.50000 H14C 2 0.008752 0.890077 1.182398 11.00000 -1.50000 AFIX 0 C15 1 0.188117 0.274414 0.402237 11.00000 0.02035 0.01884 = 0.00810 0.00212 -0.00193 -0.00156 C16 1 0.335619 0.266533 0.406656 11.00000 0.02242 0.01716 = 0.01311 0.00283 0.00179 -0.00144 AFIX 43 H16 2 0.407386 0.342288 0.408405 11.00000 -1.20000 AFIX 0 C17 1 0.380408 0.146908 0.408587 11.00000 0.01901 0.01696 = 0.01533 0.00184 0.00203 0.00001 AFIX 43 H17 2 0.481352 0.144838 0.412092 11.00000 -1.20000 AFIX 0 C18 1 0.277237 0.031642 0.405378 11.00000 0.02176 0.01271 = 0.01398 -0.00195 -0.00541 -0.00128 C19 1 0.126706 0.040694 0.404077 11.00000 0.02176 0.01271 = 0.01398 -0.00195 -0.00541 -0.00128 AFIX 43 H19 2 0.054580 -0.034429 0.403166 11.00000 -1.20000 AFIX 0 C20 1 0.085252 0.159412 0.404141 11.00000 0.01868 0.01322 = 0.01351 0.00262 -0.00537 -0.00408 AFIX 43 H20 2 -0.014785 0.163701 0.405497 11.00000 -1.20000 AFIX 0 C21 1 0.136480 0.399053 0.397995 11.00000 0.01735 0.01402 = 0.02186 0.00502 0.00377 0.00262 AFIX 13 H21 2 0.034615 0.391232 0.416817 11.00000 -1.20000 AFIX 0 C22 1 0.132550 0.405471 0.282150 11.00000 0.03563 0.01926 = 0.02130 0.00649 -0.00242 0.00842 AFIX 137 H22A 2 0.086261 0.477919 0.275148 11.00000 -1.50000 H22B 2 0.076318 0.321154 0.232696 11.00000 -1.50000 H22C 2 0.232557 0.421445 0.264474 11.00000 -1.50000 AFIX 0 C23 1 0.232146 0.526269 0.476454 11.00000 0.02962 0.01730 = 0.02685 0.00550 0.00321 0.00143 AFIX 137 H23A 2 0.243805 0.515884 0.548630 11.00000 -1.50000 H23B 2 0.185477 0.601231 0.478364 11.00000 -1.50000 H23C 2 0.328345 0.543061 0.452552 11.00000 -1.50000 AFIX 0 C24 1 0.320242 -0.095215 0.404765 11.00000 0.02925 0.01336 = 0.01715 0.00130 0.00174 0.00558 AFIX 137 H24A 2 0.426940 -0.079884 0.419690 11.00000 -1.50000 H24B 2 0.286267 -0.160935 0.334004 11.00000 -1.50000 H24C 2 0.275837 -0.128358 0.460197 11.00000 -1.50000 AFIX 0 HKLF 4 REM svsphcan_a.res in P-1 REM wR2 = 0.1285, GooF = S = 1.118, Restrained GooF = 1.109 for all data REM R1 = 0.0534 for 3883 Fo > 4sig(Fo) and 0.0596 for all 4308 data REM 278 parameters refined using 72 restraints END WGHT 0.0431 7.5109 REM Instructions for potential hydrogen bonds HTAB N1 O1 HTAB N2 Cl1 REM Highest difference peak 0.994, deepest hole -1.749, 1-sigma level 0.147 Q1 1 0.1565 0.1939 0.5259 11.00000 0.05 0.99 Q2 1 0.1915 0.2005 0.4760 11.00000 0.05 0.95 Q3 1 0.3500 0.2073 0.5416 11.00000 0.05 0.83 Q4 1 0.2873 0.2004 0.6051 11.00000 0.05 0.81 Q5 1 0.5102 0.3705 0.7211 11.00000 0.05 0.62 Q6 1 -0.0215 0.3034 0.6354 11.00000 0.05 0.60 Q7 1 0.3100 0.0819 0.7208 11.00000 0.05 0.60 Q8 1 0.3824 0.3915 0.6817 11.00000 0.05 0.60 Q9 1 0.5780 -0.1466 0.4269 11.00000 0.05 0.59 Q10 1 0.0087 0.2973 0.5009 11.00000 0.05 0.58 Q11 1 0.3950 0.0815 0.6449 11.00000 0.05 0.56 Q12 1 0.2048 0.0626 0.5935 11.00000 0.05 0.53 Q13 1 0.0716 0.2422 0.4826 11.00000 0.05 0.51 Q14 1 0.0559 0.2100 0.4647 11.00000 0.05 0.50 Q15 1 0.5469 0.2730 0.6454 11.00000 0.05 0.49 Q16 1 -0.0741 -0.0725 0.4586 11.00000 0.05 0.49 Q17 1 0.1915 0.0756 0.6689 11.00000 0.05 0.49 Q18 1 -0.0007 0.3036 0.5742 11.00000 0.05 0.48 Q19 1 0.3615 -0.0833 0.2752 11.00000 0.05 0.47 Q20 1 0.1455 0.1818 0.7169 11.00000 0.05 0.46 ; _shelx_res_checksum 86258 _shelx_hkl_file ; -1 0 0 340.27 24.40 -1 0 0 311.47 25.00 -1 0 0 278.67 24.70 -2 0 0 6628.84 522.15 -2 0 0 7456.75 522.25 -2 0 0 6378.86 521.35 -2 0 0 6396.26 521.05 2 0 0 7309.07 522.25 2 0 0 6688.03 521.35 -3 0 0 974.20 74.99 -3 0 0 825.12 75.79 -3 0 0 939.51 75.99 -3 0 0 934.91 74.39 -3 0 0 1019.40 75.99 3 0 0 953.20 76.99 3 0 0 1060.69 75.09 -4 0 0 2193.68 168.48 -4 0 0 2513.85 170.68 -4 0 0 1893.11 170.08 -4 0 0 2222.98 170.58 -4 0 0 1989.40 169.78 4 0 0 2289.37 170.48 -5 0 0 2440.06 215.98 -5 0 0 2690.93 214.98 -5 0 0 2676.63 216.38 -5 0 0 3061.79 216.48 -5 0 0 2730.13 213.98 5 0 0 3039.70 216.68 -6 0 0 2582.24 205.88 -6 0 0 2327.17 205.18 -6 0 0 2891.11 203.68 -6 0 0 2403.06 203.88 -6 0 0 2603.54 202.68 -6 0 0 2755.02 205.48 6 0 0 2770.72 205.88 -7 0 0 79.29 13.30 -7 0 0 91.19 17.20 -7 0 0 85.69 16.20 -7 0 0 104.59 14.30 -7 0 0 64.09 16.40 -7 0 0 82.39 17.60 7 0 0 60.69 15.30 -8 0 0 383.46 37.50 -8 0 0 343.07 33.50 -8 0 0 315.97 38.70 -8 0 0 352.76 38.30 -8 0 0 423.96 35.30 -9 0 0 50.79 17.70 -9 0 0 50.69 23.50 -9 0 0 27.40 9.70 -9 0 0 28.30 8.10 -10 0 0 563.94 54.69 -10 0 0 521.65 54.49 -10 0 0 541.95 51.69 -11 0 0 475.55 55.79 -11 0 0 452.55 51.69 -11 0 0 397.96 49.30 -12 1 0 96.59 40.30 -12 1 0 118.59 37.70 -12 1 0 130.59 41.40 -11 1 0 184.98 34.60 -11 1 0 196.58 40.90 -11 1 0 145.59 34.50 -10 1 0 296.27 35.20 -10 1 0 277.87 38.00 -10 1 0 341.57 41.30 -10 1 0 357.56 40.50 -9 1 0 16.20 6.90 -9 1 0 9.20 5.20 -9 1 0 11.60 6.70 -9 1 0 3.40 9.80 -9 1 0 15.20 8.80 -8 1 0 18.80 6.70 -8 1 0 21.20 5.90 -8 1 0 60.09 19.50 -8 1 0 11.20 6.60 -8 1 0 19.20 6.80 -8 1 0 48.80 14.60 -7 1 0 363.06 34.40 -7 1 0 388.76 37.30 -7 1 0 373.26 33.30 -7 1 0 374.86 37.50 -7 1 0 351.76 34.70 6 -1 0 597.94 47.80 6 -1 0 628.24 49.70 -6 1 0 600.74 49.00 -6 1 0 519.75 48.30 -6 1 0 609.14 47.90 -6 1 0 554.84 50.69 -6 1 0 545.25 50.69 5 -1 0 532.65 41.50 5 -1 0 521.15 40.20 -5 1 0 403.36 41.90 -5 1 0 507.65 40.00 -5 1 0 515.55 40.90 -5 1 0 431.96 42.20 4 -1 0 519.55 41.20 4 -1 0 547.95 42.10 -4 1 0 497.05 41.60 -4 1 0 504.85 41.10 -4 1 0 477.35 43.00 3 -1 0 84.59 7.80 3 -1 0 70.49 8.10 -3 1 0 70.39 9.20 -3 1 0 65.59 8.00 -3 1 0 77.89 8.10 2 -1 0 899.41 71.09 2 -1 0 854.21 69.89 2 -1 0 944.51 69.99 -2 1 0 989.60 70.19 -2 1 0 865.31 69.79 -2 1 0 844.72 70.89 1 -1 0 5871.41 439.56 -1 1 0 5390.96 439.36 -1 1 0 6415.66 438.96 -1 1 0 5252.67 438.96 -1 -1 0 6826.52 591.54 -1 -1 0 7520.05 591.24 -1 -1 0 8936.11 592.64 1 1 0 7646.33 591.54 -2 -1 0 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-14 74.09 33.80 -1 -3 -14 232.88 39.80 -1 -3 -14 168.68 43.30 1 3 14 200.68 41.20 -2 -3 -14 187.08 33.00 -4 4 14 -0.30 9.50 -3 4 14 392.06 46.20 2 -4 -14 347.07 50.09 -2 4 14 379.16 47.00 1 -4 -14 272.57 43.50 -1 4 14 210.58 43.40 2 9 -15 17.40 7.50 -2 -9 15 4.00 9.40 1 9 -15 233.28 25.40 1 9 -15 183.48 26.20 0 9 -15 7.40 4.00 0 9 -15 6.40 5.60 0 -9 15 -0.40 8.40 -1 9 -15 90.69 18.30 1 -9 15 57.19 24.00 1 -9 15 114.29 33.00 -2 9 -15 -6.20 4.10 -2 9 -15 2.20 5.80 2 -9 15 3.90 8.40 -3 9 -15 1196.88 97.39 3 8 -15 227.08 26.60 3 8 -15 156.08 30.20 -3 -8 15 179.38 34.10 2 8 -15 279.87 28.60 2 8 -15 257.27 31.40 -2 -8 15 182.18 34.20 1 8 -15 7.10 5.30 1 8 -15 9.30 4.20 -1 -8 15 0.50 8.00 0 8 -15 8.10 4.00 0 8 -15 -0.40 5.50 0 -8 15 8.50 7.10 -1 8 -15 174.18 23.40 -1 8 -15 179.28 22.90 1 -8 15 128.59 25.90 -2 8 -15 502.05 45.40 -2 8 -15 445.96 43.90 2 -8 15 515.85 47.50 2 -8 15 508.25 48.80 3 -8 15 92.79 27.50 3 -8 15 66.39 24.20 -4 8 -15 571.94 50.19 4 7 -15 212.88 28.50 -4 -7 15 201.28 36.20 3 7 -15 229.78 26.60 3 7 -15 169.48 30.00 -3 -7 15 206.58 32.00 2 7 -15 23.80 7.00 -2 -7 15 20.90 8.80 1 7 -15 283.87 30.00 1 7 -15 292.07 29.20 -1 -7 15 228.08 34.10 0 7 -15 297.17 29.40 0 7 -15 288.97 31.10 0 -7 15 275.47 33.00 -1 7 -15 50.69 17.80 -1 7 -15 82.49 15.40 1 -7 15 53.59 21.60 1 -7 15 70.99 20.00 -2 7 -15 79.59 18.00 2 -7 15 65.49 19.90 2 -7 15 105.09 24.00 -3 7 -15 339.77 33.10 -3 7 -15 340.07 34.80 3 -7 15 344.57 38.90 3 -7 15 311.97 35.80 -4 7 -15 4.50 6.00 -4 7 -15 4.80 4.10 4 -7 15 3.40 8.90 4 -7 15 8.90 7.50 5 6 -15 231.98 36.20 -5 -6 15 226.48 48.60 4 6 -15 84.39 27.80 4 6 -15 89.39 22.10 -4 -6 15 138.89 27.90 3 6 -15 11.30 7.00 3 6 -15 7.10 4.60 -3 -6 15 10.40 8.20 2 6 -15 168.48 29.20 2 6 -15 225.28 25.10 -2 -6 15 208.18 29.30 1 6 -15 129.89 21.60 1 6 -15 120.79 18.50 -1 -6 15 75.29 23.30 0 6 -15 5.30 5.30 0 -6 15 10.40 7.20 -1 6 -15 523.25 48.50 -1 6 -15 505.75 46.20 1 -6 15 554.94 47.60 1 -6 15 550.14 50.19 -2 6 -15 74.59 15.70 2 -6 15 75.79 30.90 -3 6 -15 -5.50 5.70 -3 6 -15 5.10 3.60 3 -6 15 12.00 8.40 3 -6 15 15.90 6.40 -4 6 -15 26.90 7.40 4 -6 15 8.10 9.80 4 -6 15 55.69 23.30 5 5 -15 7.80 8.20 -5 -5 15 19.20 8.90 4 5 -15 190.78 27.70 4 5 -15 191.18 33.30 -4 -5 15 219.68 32.40 3 5 -15 61.69 17.50 3 5 -15 27.90 8.10 -3 -5 15 17.40 8.40 2 5 -15 -1.40 3.50 2 5 -15 7.40 6.20 -2 -5 15 3.60 6.70 1 5 -15 93.79 22.00 1 5 -15 140.69 18.70 -1 -5 15 141.99 24.20 0 5 -15 312.27 33.80 0 5 -15 332.27 30.40 0 -5 15 280.57 35.00 -1 5 -15 10.50 3.70 -1 5 -15 16.20 6.10 1 -5 15 19.20 7.70 -2 5 -15 79.09 19.50 -2 5 -15 78.59 15.60 2 -5 15 78.09 24.70 -4 5 -15 60.69 20.40 -4 5 -15 95.29 16.40 5 4 -15 1121.19 90.99 5 4 -15 1022.90 94.49 -5 -4 15 1068.79 91.89 4 4 -15 5.80 4.20 4 4 -15 -0.60 7.80 -4 -4 15 -5.80 7.10 3 4 -15 437.86 40.60 3 4 -15 389.16 45.90 -3 -4 15 424.56 43.70 2 4 -15 101.19 18.70 2 4 -15 77.89 26.30 -2 -4 15 90.49 22.40 1 4 -15 329.67 30.10 1 4 -15 306.17 34.70 -1 -4 15 233.38 33.60 0 4 -15 542.95 49.20 0 4 -15 464.15 45.10 0 -4 15 552.44 49.80 -1 4 -15 474.35 40.70 -1 4 -15 409.36 39.60 -1 4 -15 436.36 42.70 1 -4 15 453.05 46.00 -2 4 -15 1.20 3.30 -2 4 -15 -1.40 5.20 -2 4 -15 4.20 5.80 2 -4 15 3.10 7.60 -3 4 -15 128.99 22.80 -3 4 -15 130.39 18.70 3 -4 15 157.18 31.90 -4 4 -15 99.29 24.70 4 -4 15 124.99 33.00 6 3 -15 679.63 65.89 6 3 -15 601.44 57.39 -6 -3 15 549.85 58.69 5 3 -15 61.59 21.70 5 3 -15 28.60 10.50 4 3 -15 305.17 35.60 4 3 -15 382.46 43.20 -4 -3 15 328.97 38.40 3 3 -15 415.06 47.30 3 3 -15 394.56 40.00 -3 -3 15 445.06 41.90 2 3 -15 663.13 58.29 2 3 -15 704.93 62.99 -2 -3 15 649.43 59.89 1 3 -15 8.60 4.10 1 3 -15 -1.20 6.80 -1 -3 15 10.20 6.70 0 3 -15 471.75 43.50 0 3 -15 465.55 46.50 0 -3 15 523.05 48.40 -1 3 -15 21.80 7.00 -1 3 -15 55.09 18.00 -1 3 -15 44.70 16.10 1 -3 15 25.00 8.50 -2 3 -15 700.33 63.79 -2 3 -15 719.33 61.49 -2 3 -15 741.93 62.19 2 -3 15 748.83 67.79 -3 3 -15 2.00 4.50 -3 3 -15 -9.80 7.20 -3 3 -15 4.80 5.70 3 -3 15 3.30 9.80 -4 3 -15 443.76 41.30 -4 3 -15 355.66 41.40 6 2 -15 4.80 5.60 6 2 -15 24.90 11.30 -6 -2 15 0.80 8.60 5 2 -15 371.86 51.19 5 2 -15 398.36 41.90 -5 -2 15 432.66 42.80 4 2 -15 163.18 34.10 4 2 -15 152.48 24.70 -4 -2 15 150.08 26.40 3 2 -15 321.07 33.80 3 2 -15 324.47 43.20 -3 -2 15 284.87 34.40 2 2 -15 418.06 44.10 2 2 -15 315.77 36.10 -2 -2 15 371.36 38.10 1 2 -15 342.67 38.50 1 2 -15 285.07 31.10 -1 -2 15 276.17 36.70 0 2 -15 3.20 4.10 0 -2 15 -5.20 6.80 -1 2 -15 484.75 49.60 1 -2 15 564.64 52.99 -2 2 -15 168.78 25.20 -2 2 -15 129.39 23.20 -2 2 -15 171.68 27.40 2 -2 15 163.08 34.20 -3 2 -15 985.00 86.99 3 -2 15 1089.89 92.49 -4 2 -15 0.30 11.20 -4 2 -15 4.90 10.10 4 -2 15 -2.90 11.00 6 1 -15 29.00 11.90 -6 -1 15 18.80 8.60 5 1 -15 -0.40 10.20 5 1 -15 6.60 5.50 -5 -1 15 8.20 7.80 4 1 -15 102.09 34.40 4 1 -15 60.89 21.60 -4 -1 15 72.69 23.50 3 1 -15 467.75 55.09 3 1 -15 456.05 46.50 -3 -1 15 543.35 47.70 2 1 -15 208.68 26.00 2 1 -15 179.58 33.90 -2 -1 15 157.98 28.90 1 1 -15 558.94 55.49 1 1 -15 496.25 49.30 -1 -1 15 592.04 53.69 0 1 -15 83.79 19.40 0 1 -15 67.49 26.10 0 -1 15 127.29 29.20 -1 1 -15 421.06 41.80 -1 1 -15 398.36 44.70 1 -1 15 506.55 50.19 -2 1 -15 548.15 52.39 -3 1 -15 220.08 31.90 -3 1 -15 208.18 28.70 3 -1 15 246.78 39.10 6 0 -15 7.70 12.60 6 0 -15 0.10 5.70 -6 0 15 -9.70 7.80 5 0 -15 12.90 5.80 5 0 -15 17.80 12.00 4 0 -15 258.17 43.20 4 0 -15 229.78 30.70 -4 0 15 208.88 32.40 3 0 -15 71.49 23.10 3 0 -15 132.79 36.40 2 0 -15 401.06 40.70 2 0 -15 368.56 49.00 -2 0 15 428.86 44.00 1 0 -15 76.99 28.80 0 0 -15 921.41 86.29 0 0 -15 1022.70 89.99 0 0 15 1116.99 90.29 -1 0 -15 97.49 26.90 -2 0 -15 503.55 48.60 2 0 15 541.05 57.29 -3 0 -15 183.38 30.00 5 -1 -15 9.30 12.10 -5 1 15 -6.20 8.00 4 -1 -15 -13.60 11.80 -4 1 15 11.40 8.30 3 -1 -15 -11.50 10.50 -3 1 15 -12.10 7.50 -2 1 15 116.99 30.20 1 -1 -15 606.64 63.19 -1 1 15 650.53 62.19 0 -1 -15 15.60 9.40 0 1 15 -3.50 8.80 1 1 15 206.78 36.80 -2 -1 -15 19.70 9.70 -4 2 15 20.70 9.50 3 -2 -15 152.98 38.50 -3 2 15 96.59 32.70 2 -2 -15 177.68 40.20 -2 2 15 213.18 37.20 1 -2 -15 4.70 10.00 -1 2 15 -5.60 9.20 0 -2 -15 149.39 36.80 1 8 -16 90.69 23.00 1 8 -16 55.99 19.10 -1 -8 16 108.69 27.20 0 8 -16 396.06 35.70 0 8 -16 317.57 36.70 0 -8 16 342.87 39.50 -1 8 -16 59.99 20.60 2 7 -16 -1.50 4.20 2 7 -16 -8.80 6.80 -2 -7 16 -6.00 8.40 1 7 -16 200.48 27.70 1 7 -16 171.68 24.60 -1 -7 16 179.98 29.00 0 7 -16 130.99 20.50 0 7 -16 126.89 24.30 0 -7 16 79.39 25.60 -1 7 -16 564.94 48.50 -1 7 -16 473.45 45.50 1 -7 16 485.75 49.40 3 6 -16 -0.70 4.70 3 6 -16 -3.70 7.40 -3 -6 16 -3.80 9.00 2 6 -16 4.90 4.40 2 6 -16 6.00 6.90 -2 -6 16 1.60 8.00 1 6 -16 63.09 22.60 -1 -6 16 74.19 25.00 0 6 -16 352.76 33.70 0 6 -16 350.96 36.40 0 -6 16 279.97 37.90 -1 6 -16 243.28 31.10 1 -6 16 273.47 34.60 -2 6 -16 1.50 6.30 -2 6 -16 11.20 4.10 2 -6 16 14.50 8.40 -3 6 -16 65.49 17.50 4 5 -16 9.10 5.40 4 5 -16 -5.40 8.80 3 5 -16 -0.90 4.50 3 5 -16 -5.10 7.90 -3 -5 16 20.80 8.70 2 5 -16 17.90 5.10 2 5 -16 23.90 8.30 1 5 -16 86.19 18.70 1 5 -16 69.99 23.50 -1 -5 16 45.60 10.00 0 5 -16 87.99 22.80 0 5 -16 102.49 18.60 -1 5 -16 99.99 18.10 -1 5 -16 84.09 21.60 -2 5 -16 91.79 19.00 -2 5 -16 105.89 22.00 2 -5 16 71.59 27.40 -3 5 -16 -9.10 9.20 3 -5 16 2.80 9.50 4 4 -16 155.18 35.70 4 4 -16 163.58 26.70 -4 -4 16 215.58 33.00 3 4 -16 2.50 8.70 3 4 -16 -1.50 4.70 -3 -4 16 -5.30 7.50 2 4 -16 15.20 7.90 1 4 -16 1.80 7.20 1 4 -16 8.80 4.70 -1 -4 16 25.60 8.30 0 4 -16 373.56 38.60 0 4 -16 338.87 34.50 0 -4 16 282.97 40.00 -1 4 -16 5.40 4.20 -1 4 -16 5.60 7.10 1 -4 16 17.40 9.00 -2 4 -16 -5.20 3.90 -2 4 -16 -2.70 6.40 2 -4 16 6.90 8.80 3 -4 16 85.39 34.80 4 3 -16 548.75 57.29 4 3 -16 475.15 48.10 -4 -3 16 458.35 48.80 3 3 -16 -0.20 4.80 3 3 -16 -9.10 9.30 -3 -3 16 13.90 7.80 2 3 -16 417.16 46.80 2 3 -16 370.26 39.70 -2 -3 16 415.66 42.50 1 3 -16 155.68 33.90 1 3 -16 217.28 27.80 -1 -3 16 270.87 32.80 0 3 -16 99.29 21.30 0 -3 16 67.29 29.30 -1 3 -16 206.98 25.80 -1 3 -16 148.49 28.00 1 -3 16 221.58 32.90 -2 3 -16 436.06 48.30 -2 3 -16 500.05 46.90 2 -3 16 554.14 53.29 -5 -2 16 188.98 41.20 4 2 -16 7.10 10.10 -4 -2 16 16.40 8.30 3 2 -16 727.73 69.99 3 2 -16 658.73 61.29 -3 -2 16 658.73 61.99 2 2 -16 -0.80 4.90 2 2 -16 24.70 9.90 -2 -2 16 2.30 7.70 1 2 -16 236.78 34.90 1 2 -16 149.19 27.30 -1 -2 16 216.28 34.90 0 2 -16 5.00 4.90 0 2 -16 -3.50 7.30 0 -2 16 1.40 8.30 -1 2 -16 274.57 35.00 -1 2 -16 246.08 32.20 1 -2 16 279.27 41.20 2 -2 16 166.48 40.70 4 1 -16 425.66 44.60 4 1 -16 435.36 53.79 -4 -1 16 409.66 45.50 3 1 -16 248.38 42.90 3 1 -16 241.88 31.90 -3 -1 16 242.18 35.00 2 1 -16 768.92 75.19 2 1 -16 732.63 67.59 -2 -1 16 828.32 71.89 1 1 -16 352.96 37.10 1 1 -16 344.27 44.60 -1 -1 16 347.77 43.90 0 1 -16 449.95 44.60 0 1 -16 407.06 48.50 0 -1 16 497.45 51.09 1 -1 16 111.69 36.60 -4 0 16 -2.10 8.90 3 0 -16 310.17 37.60 2 0 -16 246.48 34.30 2 0 -16 316.87 47.70 -2 0 16 309.97 40.40 1 0 -16 86.89 26.20 -1 0 16 130.89 32.60 0 0 16 1244.08 118.99 1 4 -17 7.10 5.30 _computing_structure_solution 'SHELXT 2014/4 (Sheldrick, 2014)' ; _shelx_hkl_checksum 76171 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' 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 0.25285(4) 0.20482(4) 0.54006(3) 0.01366(14) Uani 1 1 d . . . . . Cl1 Cl 0.08551(13) 0.31806(12) 0.64713(9) 0.0190(3) Uani 1 1 d . . . . . Cl2 Cl 0.45467(13) 0.36571(11) 0.65778(10) 0.0204(3) Uani 1 1 d . . . . . S1 S 0.27247(13) 0.06389(11) 0.65333(9) 0.0157(3) Uani 1 1 d . . . . . O1 O 0.3487(5) 0.3152(4) 1.0064(3) 0.0286(9) Uani 1 1 d . . . . . N1 N 0.3406(5) 0.0858(4) 0.8595(3) 0.0185(9) Uani 1 1 d . . . . . H1 H 0.348568 0.130875 0.927996 0.022 Uiso 1 1 calc R . . . . N2 N 0.2792(5) 0.2704(4) 0.8261(3) 0.0161(8) Uani 1 1 d . . . . . H2 H 0.242906 0.304045 0.778352 0.019 Uiso 1 1 calc R . . . . C1 C 0.3001(5) 0.1436(5) 0.7877(4) 0.0167(10) Uani 1 1 d . . . . . C2 C 0.3720(6) -0.0437(5) 0.8341(4) 0.0198(11) Uani 1 1 d . . . . . C3 C 0.5126(6) -0.0560(5) 0.8579(4) 0.0203(11) Uani 1 1 d . . . . . H3 H 0.587714 0.020801 0.890488 0.024 Uiso 1 1 calc R . . . . C4 C 0.5445(7) -0.1816(6) 0.8341(4) 0.0280(13) Uani 1 1 d . . . . . H4 H 0.641716 -0.190726 0.850389 0.034 Uiso 1 1 calc R . . . . C5 C 0.4348(7) -0.2933(5) 0.7867(4) 0.0291(13) Uani 1 1 d . . . . . H5 H 0.456694 -0.379114 0.769662 0.035 Uiso 1 1 calc R . . . . C6 C 0.2935(7) -0.2795(5) 0.7644(4) 0.0270(13) Uani 1 1 d . . . . . H6 H 0.218484 -0.356663 0.732911 0.032 Uiso 1 1 calc R . . . . C7 C 0.2588(6) -0.1556(5) 0.7869(4) 0.0238(12) Uani 1 1 d . . . . . H7 H 0.161461 -0.146615 0.770872 0.029 Uiso 1 1 calc R . . . . C8 C 0.3087(6) 0.3516(5) 0.9315(4) 0.0189(11) Uani 1 1 d . . . . . C9 C 0.2870(6) 0.4897(5) 0.9421(4) 0.0199(11) Uani 1 1 d . . . . . H9A H 0.194536 0.483880 0.897416 0.024 Uiso 1 1 calc R . . . . H9B H 0.367832 0.537043 0.913581 0.024 Uiso 1 1 calc R . . . . C10 C 0.2817(6) 0.5701(5) 1.0576(4) 0.0221(11) Uani 1 1 d . . . . . H10A H 0.376539 0.581676 1.101676 0.026 Uiso 1 1 calc R . . . . H10B H 0.204683 0.520980 1.087968 0.026 Uiso 1 1 calc R . . . . C11 C 0.2502(6) 0.7068(5) 1.0636(4) 0.0228(11) Uani 1 1 d . . . . . H11A H 0.273930 0.764325 1.139170 0.027 Uiso 1 1 calc R . . . . H11B H 0.314915 0.747913 1.020136 0.027 Uiso 1 1 calc R . . . . C12 C 0.0923(6) 0.7013(5) 1.0234(5) 0.0282(12) Uani 1 1 d . . . . . H12A H 0.028342 0.661513 1.067940 0.034 Uiso 1 1 calc R . . . . H12B H 0.068412 0.641428 0.948539 0.034 Uiso 1 1 calc R . . . . C13 C 0.0563(7) 0.8349(6) 1.0253(5) 0.0303(13) Uani 1 1 d . . . . . H13A H -0.045139 0.819409 0.989999 0.036 Uiso 1 1 calc R . . . . H13B H 0.122256 0.876574 0.982860 0.036 Uiso 1 1 calc R . . . . C14 C 0.0714(7) 0.9315(5) 1.1390(4) 0.0278(12) Uani 1 1 d . . . . . H14A H 0.041531 1.012932 1.134823 0.042 Uiso 1 1 calc GR . . . . H14B H 0.173393 0.953239 1.172507 0.042 Uiso 1 1 calc GR . . . . H14C H 0.008752 0.890077 1.182398 0.042 Uiso 1 1 calc GR . . . . C15 C 0.1881(5) 0.2744(5) 0.4022(4) 0.0171(9) Uani 1 1 d . U . . . C16 C 0.3356(6) 0.2665(5) 0.4067(4) 0.0187(9) Uani 1 1 d . U . . . H16 H 0.407386 0.342288 0.408405 0.022 Uiso 1 1 calc R . . . . C17 C 0.3804(6) 0.1469(5) 0.4086(4) 0.0183(9) Uani 1 1 d . U . . . H17 H 0.481352 0.144838 0.412092 0.022 Uiso 1 1 calc R . . . . C18 C 0.2772(6) 0.0316(5) 0.4054(4) 0.0185(7) Uani 1 1 d . U . . . C19 C 0.1267(6) 0.0407(5) 0.4041(4) 0.0185(7) Uani 1 1 d . U . . . H19 H 0.054580 -0.034429 0.403166 0.022 Uiso 1 1 calc R . . . . C20 C 0.0853(5) 0.1594(5) 0.4041(4) 0.0168(9) Uani 1 1 d . U . . . H20 H -0.014785 0.163701 0.405497 0.020 Uiso 1 1 calc R . . . . C21 C 0.1365(5) 0.3991(5) 0.3980(4) 0.0179(10) Uani 1 1 d . . . . . H21 H 0.034615 0.391232 0.416817 0.021 Uiso 1 1 calc R . . . . C22 C 0.1326(6) 0.4055(5) 0.2821(4) 0.0253(12) Uani 1 1 d . . . . . H22A H 0.086261 0.477919 0.275148 0.038 Uiso 1 1 calc GR . . . . H22B H 0.076318 0.321154 0.232696 0.038 Uiso 1 1 calc GR . . . . H22C H 0.232557 0.421445 0.264474 0.038 Uiso 1 1 calc GR . . . . C23 C 0.2321(6) 0.5263(5) 0.4765(4) 0.0253(12) Uani 1 1 d . . . . . H23A H 0.243805 0.515884 0.548630 0.038 Uiso 1 1 calc GR . . . . H23B H 0.185477 0.601231 0.478364 0.038 Uiso 1 1 calc GR . . . . H23C H 0.328345 0.543061 0.452552 0.038 Uiso 1 1 calc GR . . . . C24 C 0.3202(6) -0.0952(5) 0.4048(4) 0.0205(11) Uani 1 1 d . . . . . H24A H 0.426940 -0.079884 0.419690 0.031 Uiso 1 1 calc GR . . . . H24B H 0.286267 -0.160935 0.334004 0.031 Uiso 1 1 calc GR . . . . H24C H 0.275837 -0.128358 0.460197 0.031 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 0.0154(2) 0.0094(2) 0.0137(2) 0.00251(15) -0.00008(15) -0.00099(15) Cl1 0.0206(6) 0.0191(6) 0.0184(6) 0.0059(5) 0.0027(5) 0.0067(5) Cl2 0.0209(6) 0.0138(6) 0.0200(6) 0.0016(5) -0.0008(5) -0.0059(5) S1 0.0230(6) 0.0086(5) 0.0128(6) 0.0010(4) 0.0002(5) 0.0009(5) O1 0.050(3) 0.0166(19) 0.0176(19) 0.0040(15) -0.0036(17) 0.0081(18) N1 0.026(2) 0.014(2) 0.014(2) 0.0024(16) 0.0022(17) 0.0041(18) N2 0.025(2) 0.0085(19) 0.014(2) 0.0036(16) -0.0011(17) 0.0024(17) C1 0.017(2) 0.014(2) 0.016(2) 0.0009(19) 0.0010(19) -0.0008(19) C2 0.035(3) 0.009(2) 0.013(2) 0.0019(19) 0.001(2) 0.002(2) C3 0.028(3) 0.016(2) 0.016(2) 0.003(2) 0.003(2) 0.005(2) C4 0.043(3) 0.028(3) 0.023(3) 0.018(2) 0.010(2) 0.014(3) C5 0.055(4) 0.013(3) 0.022(3) 0.009(2) 0.009(3) 0.007(3) C6 0.046(4) 0.011(2) 0.021(3) 0.005(2) 0.008(2) -0.002(2) C7 0.035(3) 0.015(3) 0.017(3) 0.004(2) -0.002(2) -0.003(2) C8 0.023(3) 0.014(2) 0.017(3) 0.003(2) 0.000(2) 0.001(2) C9 0.031(3) 0.009(2) 0.016(2) 0.0007(19) 0.002(2) 0.001(2) C10 0.032(3) 0.014(2) 0.017(3) 0.002(2) -0.003(2) 0.003(2) C11 0.029(3) 0.015(3) 0.019(3) -0.002(2) 0.002(2) 0.002(2) C12 0.035(3) 0.015(3) 0.028(3) 0.000(2) -0.003(2) 0.001(2) C13 0.039(3) 0.024(3) 0.024(3) 0.001(2) -0.003(2) 0.010(3) C14 0.038(3) 0.021(3) 0.025(3) 0.003(2) 0.008(2) 0.011(2) C15 0.020(2) 0.019(2) 0.0081(19) 0.0021(16) -0.0019(17) -0.0016(17) C16 0.022(2) 0.017(2) 0.013(2) 0.0028(17) 0.0018(17) -0.0014(17) C17 0.019(2) 0.017(2) 0.015(2) 0.0018(17) 0.0020(17) 0.0000(17) C18 0.0218(15) 0.0127(14) 0.0140(14) -0.0019(12) -0.0054(12) -0.0013(12) C19 0.0218(15) 0.0127(14) 0.0140(14) -0.0019(12) -0.0054(12) -0.0013(12) C20 0.019(2) 0.0132(19) 0.014(2) 0.0026(16) -0.0054(17) -0.0041(17) C21 0.017(2) 0.014(2) 0.022(3) 0.005(2) 0.004(2) 0.003(2) C22 0.036(3) 0.019(3) 0.021(3) 0.006(2) -0.002(2) 0.008(2) C23 0.030(3) 0.017(3) 0.027(3) 0.005(2) 0.003(2) 0.001(2) C24 0.029(3) 0.013(2) 0.017(2) 0.001(2) 0.002(2) 0.006(2) 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 Cl2 Ru1 Cl1 88.75(4) . . ? Cl2 Ru1 S1 88.26(4) . . ? S1 Ru1 Cl1 92.84(4) . . ? C15 Ru1 Cl1 91.39(13) . . ? C15 Ru1 Cl2 109.83(13) . . ? C15 Ru1 S1 161.51(13) . . ? C15 Ru1 C18 80.97(18) . . ? C16 Ru1 Cl1 121.58(14) . . ? C16 Ru1 Cl2 88.01(13) . . ? C16 Ru1 S1 145.26(14) . . ? C16 Ru1 C15 37.14(19) . . ? C16 Ru1 C17 38.28(19) . . ? C16 Ru1 C18 68.29(18) . . ? C16 Ru1 C19 80.16(19) . . ? C17 Ru1 Cl1 159.23(14) . . ? C17 Ru1 Cl2 94.37(13) . . ? C17 Ru1 S1 107.76(14) . . ? C17 Ru1 C15 68.23(19) . . ? C17 Ru1 C18 37.32(18) . . ? C17 Ru1 C19 67.57(19) . . ? C18 Ru1 Cl1 146.84(13) . . ? C18 Ru1 Cl2 124.25(13) . . ? C18 Ru1 S1 85.69(13) . . ? C19 Ru1 Cl1 109.56(14) . . ? C19 Ru1 Cl2 161.49(14) . . ? C19 Ru1 S1 93.36(13) . . ? C19 Ru1 C15 68.28(18) . . ? C19 Ru1 C18 37.76(19) . . ? C20 Ru1 Cl1 86.10(14) . . ? C20 Ru1 Cl2 147.13(13) . . ? C20 Ru1 S1 124.38(13) . . ? C20 Ru1 C15 38.05(18) . . ? C20 Ru1 C16 67.59(18) . . ? C20 Ru1 C17 80.16(19) . . ? C20 Ru1 C18 68.03(18) . . ? C20 Ru1 C19 37.46(18) . . ? C1 S1 Ru1 114.88(17) . . ? C1 N1 H1 117.4 . . ? C1 N1 C2 125.1(4) . . ? C2 N1 H1 117.4 . . ? C1 N2 H2 116.3 . . ? C1 N2 C8 127.3(4) . . ? C8 N2 H2 116.3 . . ? N1 C1 S1 121.9(4) . . ? N1 C1 N2 117.4(4) . . ? N2 C1 S1 120.7(4) . . ? C3 C2 N1 119.0(4) . . ? C3 C2 C7 121.3(5) . . ? C7 C2 N1 119.7(5) . . ? C2 C3 H3 120.2 . . ? C2 C3 C4 119.6(5) . . ? C4 C3 H3 120.2 . . ? C3 C4 H4 120.0 . . ? C5 C4 C3 120.1(6) . . ? C5 C4 H4 120.0 . . ? C4 C5 H5 120.1 . . ? C6 C5 C4 119.7(5) . . ? C6 C5 H5 120.1 . . ? C5 C6 H6 119.3 . . ? C5 C6 C7 121.4(5) . . ? C7 C6 H6 119.3 . . ? C2 C7 H7 121.1 . . ? C6 C7 C2 117.9(5) . . ? C6 C7 H7 121.1 . . ? O1 C8 N2 123.4(5) . . ? O1 C8 C9 124.1(5) . . ? N2 C8 C9 112.5(4) . . ? C8 C9 H9A 108.9 . . ? C8 C9 H9B 108.9 . . ? C8 C9 C10 113.4(4) . . ? H9A C9 H9B 107.7 . . ? C10 C9 H9A 108.9 . . ? C10 C9 H9B 108.9 . . ? C9 C10 H10A 109.3 . . ? C9 C10 H10B 109.3 . . ? C9 C10 C11 111.5(4) . . ? H10A C10 H10B 108.0 . . ? C11 C10 H10A 109.3 . . ? C11 C10 H10B 109.3 . . ? C10 C11 H11A 108.9 . . ? C10 C11 H11B 108.9 . . ? H11A C11 H11B 107.7 . . ? C12 C11 C10 113.3(4) . . ? C12 C11 H11A 108.9 . . ? C12 C11 H11B 108.9 . . ? C11 C12 H12A 108.5 . . ? C11 C12 H12B 108.5 . . ? C11 C12 C13 115.2(5) . . ? H12A C12 H12B 107.5 . . ? C13 C12 H12A 108.5 . . ? C13 C12 H12B 108.5 . . ? C12 C13 H13A 108.8 . . ? C12 C13 H13B 108.8 . . ? C12 C13 C14 113.6(5) . . ? H13A C13 H13B 107.7 . . ? C14 C13 H13A 108.8 . . ? C14 C13 H13B 108.8 . . ? C13 C14 H14A 109.5 . . ? C13 C14 H14B 109.5 . . ? C13 C14 H14C 109.5 . . ? H14A C14 H14B 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? C16 C15 Ru1 69.8(3) . . ? C16 C15 C20 117.1(5) . . ? C16 C15 C21 122.7(4) . . ? C20 C15 Ru1 68.8(3) . . ? C20 C15 C21 120.2(4) . . ? C21 C15 Ru1 131.4(3) . . ? Ru1 C16 H16 129.2 . . ? C15 C16 Ru1 73.0(3) . . ? C15 C16 H16 119.3 . . ? C15 C16 C17 121.4(5) . . ? C17 C16 Ru1 71.0(3) . . ? C17 C16 H16 119.3 . . ? Ru1 C17 H17 128.9 . . ? C16 C17 Ru1 70.7(3) . . ? C16 C17 H17 119.4 . . ? C18 C17 Ru1 73.4(3) . . ? C18 C17 C16 121.2(5) . . ? C18 C17 H17 119.4 . . ? C17 C18 Ru1 69.3(3) . . ? C17 C18 C19 117.5(5) . . ? C17 C18 C24 122.4(5) . . ? C19 C18 Ru1 69.7(3) . . ? C19 C18 C24 120.1(4) . . ? C24 C18 Ru1 131.7(3) . . ? Ru1 C19 H19 130.4 . . ? C18 C19 Ru1 72.5(3) . . ? C18 C19 H19 119.8 . . ? C20 C19 Ru1 69.9(3) . . ? C20 C19 C18 120.5(5) . . ? C20 C19 H19 119.8 . . ? Ru1 C20 H20 127.6 . . ? C15 C20 Ru1 73.1(3) . . ? C15 C20 H20 118.8 . . ? C19 C20 Ru1 72.6(3) . . ? C19 C20 C15 122.3(5) . . ? C19 C20 H20 118.8 . . ? C15 C21 H21 108.3 . . ? C15 C21 C22 108.1(4) . . ? C15 C21 C23 113.2(4) . . ? C22 C21 H21 108.3 . . ? C22 C21 C23 110.6(4) . . ? C23 C21 H21 108.3 . . ? C21 C22 H22A 109.5 . . ? C21 C22 H22B 109.5 . . ? C21 C22 H22C 109.5 . . ? H22A C22 H22B 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? C21 C23 H23A 109.5 . . ? C21 C23 H23B 109.5 . . ? C21 C23 H23C 109.5 . . ? H23A C23 H23B 109.5 . . ? H23A C23 H23C 109.5 . . ? H23B C23 H23C 109.5 . . ? C18 C24 H24A 109.5 . . ? C18 C24 H24B 109.5 . . ? C18 C24 H24C 109.5 . . ? H24A C24 H24B 109.5 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 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 2.4460(13) . ? Ru1 Cl2 2.4093(12) . ? Ru1 S1 2.4141(12) . ? Ru1 C15 2.218(5) . ? Ru1 C16 2.178(5) . ? Ru1 C17 2.181(5) . ? Ru1 C18 2.233(5) . ? Ru1 C19 2.196(5) . ? Ru1 C20 2.162(5) . ? S1 C1 1.699(5) . ? O1 C8 1.210(6) . ? N1 H1 0.8800 . ? N1 C1 1.329(6) . ? N1 C2 1.427(6) . ? N2 H2 0.8800 . ? N2 C1 1.369(6) . ? N2 C8 1.382(6) . ? C2 C3 1.372(8) . ? C2 C7 1.403(7) . ? C3 H3 0.9500 . ? C3 C4 1.390(7) . ? C4 H4 0.9500 . ? C4 C5 1.385(8) . ? C5 H5 0.9500 . ? C5 C6 1.380(9) . ? C6 H6 0.9500 . ? C6 C7 1.385(8) . ? C7 H7 0.9500 . ? C8 C9 1.503(7) . ? C9 H9A 0.9900 . ? C9 H9B 0.9900 . ? C9 C10 1.524(7) . ? C10 H10A 0.9900 . ? C10 H10B 0.9900 . ? C10 C11 1.532(7) . ? C11 H11A 0.9900 . ? C11 H11B 0.9900 . ? C11 C12 1.519(8) . ? C12 H12A 0.9900 . ? C12 H12B 0.9900 . ? C12 C13 1.527(8) . ? C13 H13A 0.9900 . ? C13 H13B 0.9900 . ? C13 C14 1.533(7) . ? C14 H14A 0.9800 . ? C14 H14B 0.9800 . ? C14 H14C 0.9800 . ? C15 C16 1.401(7) . ? C15 C20 1.429(7) . ? C15 C21 1.518(7) . ? C16 H16 0.9500 . ? C16 C17 1.429(7) . ? C17 H17 0.9500 . ? C17 C18 1.413(7) . ? C18 C19 1.433(7) . ? C18 C24 1.488(7) . ? C19 H19 0.9500 . ? C19 C20 1.399(7) . ? C20 H20 0.9500 . ? C21 H21 1.0000 . ? C21 C22 1.531(7) . ? C21 C23 1.532(7) . ? C22 H22A 0.9800 . ? C22 H22B 0.9800 . ? C22 H22C 0.9800 . ? C23 H23A 0.9800 . ? C23 H23B 0.9800 . ? C23 H23C 0.9800 . ? C24 H24A 0.9800 . ? C24 H24B 0.9800 . ? C24 H24C 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 -167.0(3) . . . . ? Ru1 S1 C1 N2 14.0(5) . . . . ? Ru1 C15 C16 C17 54.2(4) . . . . ? Ru1 C15 C20 C19 -55.8(4) . . . . ? Ru1 C15 C21 C22 170.4(4) . . . . ? Ru1 C15 C21 C23 47.6(6) . . . . ? Ru1 C16 C17 C18 55.5(4) . . . . ? Ru1 C17 C18 C19 52.1(4) . . . . ? Ru1 C17 C18 C24 -127.1(5) . . . . ? Ru1 C18 C19 C20 53.0(4) . . . . ? Ru1 C19 C20 C15 56.1(4) . . . . ? O1 C8 C9 C10 -14.9(8) . . . . ? N1 C2 C3 C4 179.7(4) . . . . ? N1 C2 C7 C6 -179.4(4) . . . . ? N2 C8 C9 C10 165.8(4) . . . . ? C1 N1 C2 C3 113.1(6) . . . . ? C1 N1 C2 C7 -67.8(7) . . . . ? C1 N2 C8 O1 -5.5(8) . . . . ? C1 N2 C8 C9 173.9(5) . . . . ? C2 N1 C1 S1 3.2(7) . . . . ? C2 N1 C1 N2 -177.8(5) . . . . ? C2 C3 C4 C5 -0.1(8) . . . . ? C3 C2 C7 C6 -0.4(7) . . . . ? C3 C4 C5 C6 -0.7(8) . . . . ? C4 C5 C6 C7 1.0(8) . . . . ? C5 C6 C7 C2 -0.4(8) . . . . ? C7 C2 C3 C4 0.6(8) . . . . ? C8 N2 C1 S1 -174.2(4) . . . . ? C8 N2 C1 N1 6.7(7) . . . . ? C8 C9 C10 C11 -176.5(4) . . . . ? C9 C10 C11 C12 73.8(6) . . . . ? C10 C11 C12 C13 -178.7(5) . . . . ? C11 C12 C13 C14 -65.1(7) . . . . ? C15 C16 C17 Ru1 -55.1(4) . . . . ? C15 C16 C17 C18 0.4(7) . . . . ? C16 C15 C20 Ru1 52.2(4) . . . . ? C16 C15 C20 C19 -3.6(7) . . . . ? C16 C15 C21 C22 79.2(6) . . . . ? C16 C15 C21 C23 -43.6(6) . . . . ? C16 C17 C18 Ru1 -54.3(4) . . . . ? C16 C17 C18 C19 -2.2(7) . . . . ? C16 C17 C18 C24 178.6(4) . . . . ? C17 C18 C19 Ru1 -51.9(4) . . . . ? C17 C18 C19 C20 1.1(7) . . . . ? C18 C19 C20 Ru1 -54.2(4) . . . . ? C18 C19 C20 C15 1.9(7) . . . . ? C20 C15 C16 Ru1 -51.7(4) . . . . ? C20 C15 C16 C17 2.5(7) . . . . ? C20 C15 C21 C22 -102.1(5) . . . . ? C20 C15 C21 C23 135.1(5) . . . . ? C21 C15 C16 Ru1 127.0(4) . . . . ? C21 C15 C16 C17 -178.8(4) . . . . ? C21 C15 C20 Ru1 -126.5(4) . . . . ? C21 C15 C20 C19 177.6(4) . . . . ? C24 C18 C19 Ru1 127.3(4) . . . . ? C24 C18 C19 C20 -179.7(4) . . . . ?