#------------------------------------------------------------------------------ #$Date: 2026-06-11 23:56:06 +0100 (Thu, 11 Jun 2026) $ #$Revision: 306554 $ #$URL: svn://www.crystallography.net/cod/cif/7/72/11/7721114.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_7721114 loop_ _publ_author_name 'Manimuthu, Akilesh' 'Bhuvanesh, Nattamai' 'Nallasamy, Professor Dr. Dharmaraj' _publ_section_title ; Organoruthenium(II) complexes appended with racemic pyrazoline ligands: An integrated experimental and theoretical insights revealing their apoptotic efficacy ; _journal_name_full 'Dalton Transactions' _journal_paper_doi 10.1039/D6DT00737F _journal_year 2026 _chemical_formula_moiety 'C28 H33 Cl N3 O Ru S, Cl, H2 O' _chemical_formula_sum 'C28 H35 Cl2 N3 O2 Ru S' _chemical_formula_weight 649.62 _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 mixed _atom_sites_solution_primary dual _audit_creation_date 2024-12-12 _audit_creation_method ; Olex2 1.5 (compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817) ; _audit_update_record ; 2025-01-19 deposited with the CCDC. 2026-06-11 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 102.5310(10) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 16.3491(2) _cell_length_b 10.34610(10) _cell_length_c 17.6846(2) _cell_measurement_reflns_used 26321 _cell_measurement_temperature 99.99(10) _cell_measurement_theta_max 79.9460 _cell_measurement_theta_min 2.8160 _cell_volume 2920.08(6) _computing_cell_refinement 'CrysAlisPro 1.171.43.143a (Rigaku OD, 2024)' _computing_data_collection 'CrysAlisPro system (CCD 43.142a 64-bit (release 17-10-2024))' _computing_data_reduction 'CrysAlisPro 1.171.43.143a (Rigaku OD, 2024)' _computing_molecular_graphics 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2019/1 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _diffrn_ambient_environment N~2~ _diffrn_ambient_temperature 99.99(10) _diffrn_detector 'Hybrid Pixel Array Detector' _diffrn_detector_area_resol_mean 10.0000 _diffrn_detector_type HyPix _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 0.999 _diffrn_measurement_details ; List of Runs (angles in degrees, time in seconds): # Type Start End Width t~exp~ \w \q \k \f Frames #-------------------------------------------------------------------------- 1 \w -25.00 27.00 0.50 0.20 -- -47.48 28.00 -78.00 104 2 \w -122.00 -34.00 0.50 0.20 -- -47.48 -28.00 119.00 176 3 \w -27.00 25.00 0.50 0.20 -- 47.48 -28.00 119.00 104 4 \w 35.00 122.00 0.50 0.20 -- 47.48 28.00 -78.00 174 5 \w -166.00 -78.00 0.50 0.60 -- -91.75 -28.00 119.00 176 6 \w 101.00 178.00 0.50 0.60 -- 113.25 28.00 -78.00 154 7 \w -12.00 28.00 0.50 0.20 -- -47.48 19.00 60.00 80 8 \w -27.00 12.00 0.50 0.20 -- 47.48 -19.00 30.00 78 9 \w -27.00 12.00 0.50 0.20 -- 47.48 -19.00 0.00 78 10 \w -27.00 12.00 0.50 0.20 -- 47.48 -19.00-180.00 78 11 \w -85.00 -22.00 0.50 0.60 -- -91.75 125.00 0.00 126 12 \w 42.00 75.00 0.50 0.60 -- 113.25 -61.00-120.00 66 13 \w 42.00 106.00 0.50 0.60 -- 113.25 -95.00 30.00 128 14 \w 42.00 75.00 0.50 0.60 -- 113.25 -61.00 -90.00 66 15 \w 42.00 106.00 0.50 0.60 -- 113.25 -95.00 90.00 128 16 \w 100.00 176.00 0.50 0.60 -- 113.25 15.00 150.00 152 17 \w 100.00 176.00 0.50 0.60 -- 113.25 15.00-120.00 152 18 \w 42.00 75.00 0.50 0.60 -- 113.25 -61.00 0.00 66 19 \w 106.00 178.00 0.50 0.60 -- 113.25 61.00 150.00 144 20 \w 95.00 178.00 0.50 0.60 -- 113.25 125.00-180.00 166 21 \w 44.00 111.00 0.50 0.60 -- 113.25-125.00-120.00 134 22 \w 44.00 111.00 0.50 0.60 -- 113.25-125.00-180.00 134 23 \w 135.00 161.00 0.50 0.60 -- 113.25 125.00-180.00 52 24 \w 47.00 73.00 0.50 0.60 -- 113.25 -61.00 90.00 52 25 \w 42.00 67.00 0.50 0.60 -- 113.25 -61.00 -30.00 50 26 \w 48.00 77.00 0.50 0.60 -- 113.25-125.00 -90.00 58 27 \w 81.00 110.00 0.50 0.60 -- 113.25-125.00 -90.00 58 28 \w 42.00 73.00 0.50 0.60 -- 113.25 -61.00 150.00 62 29 \w 44.00 94.00 0.50 0.60 -- 113.25 -95.00 -60.00 100 30 \w 44.00 74.00 0.50 0.60 -- 113.25 -61.00 -60.00 60 31 \w -146.00-121.00 0.50 0.60 -- -91.75 -28.00 119.00 50 32 \w -69.00 -35.00 0.50 0.20 -- -47.48 -46.00 -35.62 68 33 \w -63.00 -35.00 0.50 0.20 -- -47.48 -46.00 -1.98 56 34 \w 40.00 66.00 0.50 0.20 -- 47.48 38.00 -30.00 52 35 \w 46.00 72.00 0.50 0.20 -- 47.48 47.00 58.73 52 36 \w 36.00 85.00 0.50 0.20 -- 47.48 45.00 111.41 98 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'XtaLAB Synergy, Dualflex, HyPix' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 0.0907365000 _diffrn_orient_matrix_UB_12 0.0508589000 _diffrn_orient_matrix_UB_13 0.0188126000 _diffrn_orient_matrix_UB_21 -0.0036618000 _diffrn_orient_matrix_UB_22 0.0188425000 _diffrn_orient_matrix_UB_23 -0.0870872000 _diffrn_orient_matrix_UB_31 -0.0328198000 _diffrn_orient_matrix_UB_32 0.1386247000 _diffrn_orient_matrix_UB_33 0.0048751000 _diffrn_radiation_monochromator mirror _diffrn_radiation_probe x-ray _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents 0.0355 _diffrn_reflns_av_unetI/netI 0.0216 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 0.999 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_h_min -20 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_number 34024 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 0.999 _diffrn_reflns_theta_full 67.684 _diffrn_reflns_theta_max 74.491 _diffrn_reflns_theta_min 2.769 _diffrn_source 'micro-focus sealed X-ray tube' _diffrn_source_current '1 mA' _diffrn_source_type 'PhotonJet (Cu) X-ray Source' _diffrn_source_voltage '50 kV' _exptl_absorpt_coefficient_mu 6.934 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_correction_T_min 0.375 _exptl_absorpt_correction_type gaussian _exptl_absorpt_process_details ; CrysAlisPro 1.171.43.143a (Rigaku Oxford Diffraction, 2024) Numerical absorption correction based on gaussian integration over a multifaceted crystal model Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour yellow _exptl_crystal_colour_primary yellow _exptl_crystal_density_diffrn 1.478 _exptl_crystal_description plate _exptl_crystal_F_000 1336 _exptl_crystal_size_max 0.247 _exptl_crystal_size_mid 0.088 _exptl_crystal_size_min 0.024 _refine_diff_density_max 0.616 _refine_diff_density_min -0.649 _refine_diff_density_rms 0.063 _refine_ls_extinction_coef 0.00007(2) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method 'SHELXL-2019/1 (Sheldrick 2019)' _refine_ls_goodness_of_fit_ref 1.023 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 343 _refine_ls_number_reflns 5952 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.023 _refine_ls_R_factor_all 0.0244 _refine_ls_R_factor_gt 0.0233 _refine_ls_shift/su_max 0.003 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0292P)^2^+2.7646P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0597 _refine_ls_wR_factor_ref 0.0605 _reflns_Friedel_coverage 0.000 _reflns_number_gt 5685 _reflns_number_total 5952 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d6dt00737f1.cif _cod_data_source_block nd_ruc2s2 _cod_database_code 7721114 _shelx_shelxl_version_number 2019/1 _chemical_oxdiff_formula 'C28 H35 Cl2 N3 O2 Ru1 S1 ' _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 0.851 _shelx_estimated_absorpt_t_min 0.279 _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, All O(H,H) groups 2.a Free rotating group: O1W(H1WA,H1WB) 2.b Ternary CH refined with riding coordinates: C3(H3A), C25(H25) 2.c Secondary CH2 refined with riding coordinates: C2(H2A,H2B) 2.d Aromatic/amide H refined with riding coordinates: N3(H3), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C12(H12), C13(H13), C15(H15), C16(H16), C20(H20), C21(H21), C23(H23), C24(H24) 2.e Idealised Me refined as rotating group: C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C26(H26A,H26B,H26C), C27(H27A,H27B, H27C), C28(H28A,H28B,H28C) ; _shelx_res_file ; TITL nd_ruc2s2_a.res in P2(1)/c nd_ruc2s2.res created by SHELXL-2019/1 at 13:01:42 on 12-Dec-2024 REM Old TITL ND_RuC2S2 in P2(1)/c REM SHELXT solution in P2(1)/c: R1 0.058, Rweak 0.003, Alpha 0.033 REM 0.413 for 356 systematic absences, Orientation as input REM Formula found by SHELXT: C28 N3 O2 S Cl2 Ru CELL 1.54184 16.3491 10.3461 17.6846 90 102.531 90 ZERR 4 0.0002 0.0001 0.0002 0 0.001 0 LATT 1 SYMM -X,0.5+Y,0.5-Z SFAC C H N O S Cl Ru UNIT 112 140 12 8 4 8 4 EQIV $1 1-X,-Y,1-Z L.S. 8 PLAN 7 SIZE 0.024 0.088 0.247 TEMP -173.16(10) CONF HTAB N3 Cl2 HTAB O1W Cl2 HTAB O1W Cl2_$1 BOND list 4 MORE -1 BOND $H wpdb -1 fmap 2 53 acta REM REM REM WGHT 0.029200 2.764600 EXTI 0.000070 FVAR 0.28915 RU1 7 0.221044 0.650146 0.217057 11.00000 0.01674 0.01225 = 0.01213 0.00049 0.00226 0.00013 CL1 6 0.091766 0.576534 0.246746 11.00000 0.01826 0.02513 = 0.01859 -0.00027 0.00284 -0.00375 S1 5 0.264107 0.433345 0.220946 11.00000 0.02613 0.01303 = 0.01289 -0.00120 0.00200 0.00157 O1 4 0.059954 0.350282 0.588214 11.00000 0.01883 0.02872 = 0.02186 0.00784 0.00587 0.00179 N1 3 0.270120 0.636560 0.337473 11.00000 0.01578 0.01252 = 0.01461 0.00113 0.00370 0.00031 N2 3 0.305924 0.516490 0.365617 11.00000 0.01957 0.01297 = 0.01257 0.00162 0.00267 0.00291 N3 3 0.340265 0.305947 0.346259 11.00000 0.02208 0.01426 = 0.01572 -0.00042 0.00185 0.00177 AFIX 43 H3 2 0.361718 0.300464 0.396290 11.00000 -1.20000 AFIX 0 C1 1 0.281201 0.716142 0.395290 11.00000 0.01606 0.01597 = 0.01417 -0.00101 0.00424 -0.00224 C2 1 0.333491 0.658836 0.467984 11.00000 0.01961 0.01658 = 0.01502 -0.00213 0.00195 -0.00009 AFIX 23 H2A 2 0.311254 0.682325 0.513945 11.00000 -1.20000 H2B 2 0.392593 0.687186 0.476107 11.00000 -1.20000 AFIX 0 C3 1 0.324992 0.513130 0.451405 11.00000 0.01832 0.01618 = 0.01161 -0.00141 0.00220 0.00083 AFIX 13 H3A 2 0.379124 0.467426 0.472060 11.00000 -1.20000 AFIX 0 C4 1 0.305898 0.416326 0.317500 11.00000 0.01531 0.01488 = 0.01661 0.00019 0.00428 -0.00096 C5 1 0.245190 0.846629 0.393582 11.00000 0.02025 0.01478 = 0.01539 -0.00184 0.00658 -0.00050 C6 1 0.161447 0.869855 0.358481 11.00000 0.02063 0.02097 = 0.02407 -0.00558 0.00412 0.00018 AFIX 43 H6 2 0.128023 0.802688 0.330997 11.00000 -1.20000 AFIX 0 C7 1 0.127085 0.991580 0.363856 11.00000 0.02368 0.02490 = 0.03043 -0.00150 0.00503 0.00575 AFIX 43 H7 2 0.070263 1.007796 0.339572 11.00000 -1.20000 AFIX 0 C8 1 0.175753 1.089668 0.404725 11.00000 0.03382 0.01640 = 0.03214 -0.00144 0.01299 0.00441 AFIX 43 H8 2 0.152077 1.172719 0.408249 11.00000 -1.20000 AFIX 0 C9 1 0.258785 1.066529 0.440358 11.00000 0.03092 0.01514 = 0.02308 -0.00266 0.00933 -0.00378 AFIX 43 H9 2 0.291799 1.133736 0.468244 11.00000 -1.20000 AFIX 0 C10 1 0.293686 0.945376 0.435330 11.00000 0.02272 0.01804 = 0.01654 -0.00079 0.00599 -0.00289 AFIX 43 H10 2 0.350378 0.929426 0.460159 11.00000 -1.20000 AFIX 0 C11 1 0.254511 0.453922 0.482943 11.00000 0.01878 0.01541 = 0.01517 -0.00097 0.00396 -0.00017 C12 1 0.272599 0.381555 0.550738 11.00000 0.01871 0.01618 = 0.01616 -0.00072 0.00206 0.00209 AFIX 43 H12 2 0.329010 0.358581 0.572702 11.00000 -1.20000 AFIX 0 C13 1 0.208953 0.342186 0.586983 11.00000 0.02268 0.01650 = 0.01412 0.00201 0.00330 0.00172 AFIX 43 H13 2 0.221913 0.291947 0.633000 11.00000 -1.20000 AFIX 0 C14 1 0.126655 0.376875 0.555394 11.00000 0.02063 0.01643 = 0.01846 -0.00026 0.00515 -0.00055 C15 1 0.107448 0.444046 0.485448 11.00000 0.01759 0.02556 = 0.02052 0.00366 0.00061 0.00185 AFIX 43 H15 2 0.050801 0.463729 0.462263 11.00000 -1.20000 AFIX 0 C16 1 0.170897 0.481957 0.449888 11.00000 0.02183 0.02292 = 0.01647 0.00547 0.00223 0.00045 AFIX 43 H16 2 0.157420 0.527771 0.402247 11.00000 -1.20000 AFIX 0 C17 1 0.075543 0.278720 0.658777 11.00000 0.02580 0.04529 = 0.02802 0.01684 0.01087 0.00336 AFIX 137 H17A 2 0.095872 0.192219 0.649690 11.00000 -1.50000 H17B 2 0.023549 0.271253 0.677505 11.00000 -1.50000 H17C 2 0.117922 0.323494 0.697642 11.00000 -1.50000 AFIX 0 C18 1 0.343614 0.193424 0.297588 11.00000 0.02813 0.01461 = 0.02196 -0.00122 0.00381 0.00357 AFIX 137 H18A 2 0.366137 0.218788 0.252734 11.00000 -1.50000 H18B 2 0.287060 0.158220 0.279775 11.00000 -1.50000 H18C 2 0.379900 0.127520 0.327493 11.00000 -1.50000 AFIX 0 C19 1 0.315627 0.788949 0.194478 11.00000 0.02423 0.01640 = 0.01840 0.00489 0.00485 -0.00365 C20 1 0.304464 0.688236 0.139436 11.00000 0.02483 0.01963 = 0.01683 0.00424 0.00917 -0.00026 AFIX 43 H20 2 0.351506 0.639854 0.132071 11.00000 -1.20000 AFIX 0 C21 1 0.222385 0.658280 0.094393 11.00000 0.02796 0.02188 = 0.01182 0.00327 0.00402 -0.00317 AFIX 43 H21 2 0.216124 0.590971 0.057037 11.00000 -1.20000 AFIX 0 C22 1 0.151351 0.726485 0.104513 11.00000 0.02627 0.02492 = 0.01676 0.00975 0.00033 0.00019 C23 1 0.162985 0.829450 0.160077 11.00000 0.02565 0.01853 = 0.02681 0.00942 0.00580 0.00631 AFIX 43 H23 2 0.115905 0.877298 0.167864 11.00000 -1.20000 AFIX 0 C24 1 0.242975 0.860095 0.202908 11.00000 0.03049 0.01088 = 0.02273 0.00427 0.00905 -0.00009 AFIX 43 H24 2 0.249313 0.929972 0.238556 11.00000 -1.20000 AFIX 0 C25 1 0.400774 0.824362 0.242673 11.00000 0.02474 0.02033 = 0.02449 -0.00139 0.00431 -0.00273 AFIX 13 H25 2 0.392343 0.879818 0.286666 11.00000 -1.20000 AFIX 0 C26 1 0.447709 0.904301 0.192338 11.00000 0.03005 0.02993 = 0.04373 0.01206 0.00357 -0.00916 AFIX 137 H26A 2 0.455454 0.852223 0.148134 11.00000 -1.50000 H26B 2 0.502536 0.929928 0.223282 11.00000 -1.50000 H26C 2 0.415067 0.981731 0.173499 11.00000 -1.50000 AFIX 0 C27 1 0.453483 0.707986 0.276210 11.00000 0.02176 0.02752 = 0.02434 0.00306 0.00339 -0.00083 AFIX 137 H27A 2 0.422319 0.655526 0.306537 11.00000 -1.50000 H27B 2 0.505898 0.737780 0.309734 11.00000 -1.50000 H27C 2 0.466127 0.655811 0.233925 11.00000 -1.50000 AFIX 0 C28 1 0.065647 0.689327 0.060397 11.00000 0.02868 0.04241 = 0.02593 0.00862 -0.00522 -0.00148 AFIX 137 H28A 2 0.066339 0.599440 0.043070 11.00000 -1.50000 H28B 2 0.049012 0.746014 0.015279 11.00000 -1.50000 H28C 2 0.025540 0.698227 0.093989 11.00000 -1.50000 AFIX 0 CL2 6 0.458789 0.233113 0.504935 11.00000 0.02000 0.02335 = 0.02313 0.00330 0.00063 0.00201 AFIX 6 O1W 4 0.528216 0.030964 0.395214 11.00000 0.03942 0.02908 = 0.02860 0.00806 0.01239 0.00661 H1WA 2 0.509460 0.084054 0.425696 11.00000 -1.50000 H1WB 2 0.531026 -0.043267 0.418763 11.00000 -1.50000 AFIX 0 HKLF 4 REM nd_ruc2s2_a.res in P2(1)/c REM wR2 = 0.0605, GooF = S = 1.023, Restrained GooF = 1.023 for all data REM R1 = 0.0233 for 5685 Fo > 4sig(Fo) and 0.0244 for all 5952 data REM 343 parameters refined using 0 restraints END WGHT 0.0292 2.7647 REM Highest difference peak 0.616, deepest hole -0.649, 1-sigma level 0.063 Q1 1 -0.0246 0.8258 0.1796 11.00000 0.05 0.62 Q2 1 0.2885 0.6453 0.2339 11.00000 0.05 0.52 Q3 1 0.1544 0.6527 0.1989 11.00000 0.05 0.50 Q4 1 0.2585 0.5360 0.2227 11.00000 0.05 0.40 Q5 1 0.2863 0.4770 0.4651 11.00000 0.05 0.36 Q6 1 0.2200 1.0411 0.2150 11.00000 0.05 0.32 Q7 1 0.2642 0.4342 0.5183 11.00000 0.05 0.31 ; _shelx_res_checksum 53398 _olex2_exptl_crystal_mounting_method 'The crystal was mounted on a MITIGEN holder' _olex2_submission_original_sample_id NDB_241212_Sc_RuC2S2 _olex2_submission_special_instructions 'No special instructions were received' _oxdiff_exptl_absorpt_empirical_details ; Empirical correction (ABSPACK) includes: - Absorption correction using spherical harmonics - Frame scaling - Detector area scaling ; _oxdiff_exptl_absorpt_empirical_full_max 1.573 _oxdiff_exptl_absorpt_empirical_full_min 0.738 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 0.22104(2) 0.65015(2) 0.21706(2) 0.01384(5) Uani 1 1 d . . . . . Cl1 Cl 0.09177(3) 0.57653(4) 0.24675(2) 0.02083(9) Uani 1 1 d . . . . . S1 S 0.26411(3) 0.43335(4) 0.22095(2) 0.01769(9) Uani 1 1 d . . . . . O1 O 0.05995(8) 0.35028(13) 0.58821(8) 0.0229(3) Uani 1 1 d . . . . . N1 N 0.27012(9) 0.63656(13) 0.33747(8) 0.0142(3) Uani 1 1 d . . . . . N2 N 0.30592(9) 0.51649(14) 0.36562(8) 0.0152(3) Uani 1 1 d . . . . . N3 N 0.34026(9) 0.30595(14) 0.34626(8) 0.0177(3) Uani 1 1 d . . . . . H3 H 0.361718 0.300464 0.396290 0.021 Uiso 1 1 calc R U . . . C1 C 0.28120(10) 0.71614(16) 0.39529(10) 0.0153(3) Uani 1 1 d . . . . . C2 C 0.33349(12) 0.65884(16) 0.46798(10) 0.0173(3) Uani 1 1 d . . . . . H2A H 0.311254 0.682325 0.513945 0.021 Uiso 1 1 calc R U . . . H2B H 0.392593 0.687186 0.476107 0.021 Uiso 1 1 calc R U . . . C3 C 0.32499(11) 0.51313(16) 0.45141(9) 0.0155(3) Uani 1 1 d . . . . . H3A H 0.379124 0.467426 0.472060 0.019 Uiso 1 1 calc R U . . . C4 C 0.30590(10) 0.41633(17) 0.31750(10) 0.0155(3) Uani 1 1 d . . . . . C5 C 0.24519(11) 0.84663(16) 0.39358(10) 0.0164(3) Uani 1 1 d . . . . . C6 C 0.16145(12) 0.86985(18) 0.35848(11) 0.0220(4) Uani 1 1 d . . . . . H6 H 0.128023 0.802688 0.330997 0.026 Uiso 1 1 calc R U . . . C7 C 0.12709(13) 0.9916(2) 0.36386(12) 0.0265(4) Uani 1 1 d . . . . . H7 H 0.070263 1.007796 0.339572 0.032 Uiso 1 1 calc R U . . . C8 C 0.17575(13) 1.08967(19) 0.40473(12) 0.0266(4) Uani 1 1 d . . . . . H8 H 0.152077 1.172719 0.408249 0.032 Uiso 1 1 calc R U . . . C9 C 0.25878(12) 1.06653(18) 0.44036(11) 0.0225(4) Uani 1 1 d . . . . . H9 H 0.291799 1.133736 0.468244 0.027 Uiso 1 1 calc R U . . . C10 C 0.29369(11) 0.94538(17) 0.43533(10) 0.0188(3) Uani 1 1 d . . . . . H10 H 0.350378 0.929426 0.460159 0.023 Uiso 1 1 calc R U . . . C11 C 0.25451(11) 0.45392(17) 0.48294(10) 0.0164(3) Uani 1 1 d . . . . . C12 C 0.27260(11) 0.38156(17) 0.55074(10) 0.0173(3) Uani 1 1 d . . . . . H12 H 0.329010 0.358581 0.572702 0.021 Uiso 1 1 calc R U . . . C13 C 0.20895(12) 0.34219(16) 0.58698(10) 0.0179(4) Uani 1 1 d . . . . . H13 H 0.221913 0.291947 0.633000 0.021 Uiso 1 1 calc R U . . . C14 C 0.12666(11) 0.37687(17) 0.55539(10) 0.0184(3) Uani 1 1 d . . . . . C15 C 0.10745(11) 0.44405(19) 0.48545(11) 0.0218(4) Uani 1 1 d . . . . . H15 H 0.050801 0.463729 0.462263 0.026 Uiso 1 1 calc R U . . . C16 C 0.17090(11) 0.48196(18) 0.44989(10) 0.0207(4) Uani 1 1 d . . . . . H16 H 0.157420 0.527771 0.402247 0.025 Uiso 1 1 calc R U . . . C17 C 0.07554(13) 0.2787(2) 0.65878(12) 0.0323(5) Uani 1 1 d . . . . . H17A H 0.095872 0.192219 0.649690 0.048 Uiso 1 1 calc R U . . . H17B H 0.023549 0.271253 0.677505 0.048 Uiso 1 1 calc R U . . . H17C H 0.117922 0.323494 0.697642 0.048 Uiso 1 1 calc R U . . . C18 C 0.34361(12) 0.19342(17) 0.29759(11) 0.0218(4) Uani 1 1 d . . . . . H18A H 0.366137 0.218788 0.252734 0.033 Uiso 1 1 calc R U . . . H18B H 0.287060 0.158220 0.279775 0.033 Uiso 1 1 calc R U . . . H18C H 0.379900 0.127520 0.327493 0.033 Uiso 1 1 calc R U . . . C19 C 0.31563(12) 0.78895(17) 0.19448(10) 0.0196(4) Uani 1 1 d . . . . . C20 C 0.30446(12) 0.68824(18) 0.13944(10) 0.0197(4) Uani 1 1 d . . . . . H20 H 0.351506 0.639854 0.132071 0.024 Uiso 1 1 calc R U . . . C21 C 0.22239(13) 0.65828(18) 0.09439(10) 0.0206(4) Uani 1 1 d . . . . . H21 H 0.216124 0.590971 0.057037 0.025 Uiso 1 1 calc R U . . . C22 C 0.15135(12) 0.72649(19) 0.10451(10) 0.0233(4) Uani 1 1 d . . . . . C23 C 0.16299(13) 0.82945(18) 0.16008(11) 0.0236(4) Uani 1 1 d . . . . . H23 H 0.115905 0.877298 0.167864 0.028 Uiso 1 1 calc R U . . . C24 C 0.24298(13) 0.86009(16) 0.20291(11) 0.0209(4) Uani 1 1 d . . . . . H24 H 0.249313 0.929972 0.238556 0.025 Uiso 1 1 calc R U . . . C25 C 0.40077(12) 0.82436(19) 0.24267(11) 0.0233(4) Uani 1 1 d . . . . . H25 H 0.392343 0.879818 0.286666 0.028 Uiso 1 1 calc R U . . . C26 C 0.44771(14) 0.9043(2) 0.19234(14) 0.0352(5) Uani 1 1 d . . . . . H26A H 0.455454 0.852223 0.148134 0.053 Uiso 1 1 calc R U . . . H26B H 0.502536 0.929928 0.223282 0.053 Uiso 1 1 calc R U . . . H26C H 0.415067 0.981731 0.173499 0.053 Uiso 1 1 calc R U . . . C27 C 0.45348(12) 0.7080(2) 0.27621(11) 0.0248(4) Uani 1 1 d . . . . . H27A H 0.422319 0.655526 0.306537 0.037 Uiso 1 1 calc R U . . . H27B H 0.505898 0.737780 0.309734 0.037 Uiso 1 1 calc R U . . . H27C H 0.466127 0.655811 0.233925 0.037 Uiso 1 1 calc R U . . . C28 C 0.06565(14) 0.6893(2) 0.06040(12) 0.0340(5) Uani 1 1 d . . . . . H28A H 0.066339 0.599440 0.043070 0.051 Uiso 1 1 calc R U . . . H28B H 0.049012 0.746014 0.015279 0.051 Uiso 1 1 calc R U . . . H28C H 0.025540 0.698227 0.093989 0.051 Uiso 1 1 calc R U . . . Cl2 Cl 0.45879(3) 0.23311(4) 0.50493(2) 0.02278(10) Uani 1 1 d . . . . . O1W O 0.52822(10) 0.03096(15) 0.39521(8) 0.0316(3) Uani 1 1 d G . . . . H1WA H 0.509460 0.084054 0.425696 0.047 Uiso 1 1 d G U . . . H1WB H 0.531026 -0.043267 0.418763 0.047 Uiso 1 1 d G U . . . 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 0.01674(8) 0.01225(8) 0.01213(8) 0.00049(4) 0.00226(5) 0.00013(4) Cl1 0.01826(19) 0.0251(2) 0.01859(19) -0.00027(16) 0.00284(15) -0.00375(16) S1 0.0261(2) 0.01303(19) 0.01289(18) -0.00120(14) 0.00200(16) 0.00157(16) O1 0.0188(6) 0.0287(7) 0.0219(7) 0.0078(5) 0.0059(5) 0.0018(5) N1 0.0158(7) 0.0125(7) 0.0146(7) 0.0011(5) 0.0037(5) 0.0003(5) N2 0.0196(7) 0.0130(7) 0.0126(6) 0.0016(5) 0.0027(5) 0.0029(5) N3 0.0221(7) 0.0143(7) 0.0157(7) -0.0004(6) 0.0018(6) 0.0018(6) C1 0.0161(8) 0.0160(8) 0.0142(8) -0.0010(6) 0.0042(6) -0.0022(6) C2 0.0196(9) 0.0166(8) 0.0150(8) -0.0021(6) 0.0020(7) -0.0001(6) C3 0.0183(8) 0.0162(8) 0.0116(7) -0.0014(6) 0.0022(6) 0.0008(6) C4 0.0153(8) 0.0149(8) 0.0166(8) 0.0002(6) 0.0043(6) -0.0010(6) C5 0.0202(9) 0.0148(8) 0.0154(8) -0.0018(6) 0.0066(7) -0.0005(6) C6 0.0206(9) 0.0210(9) 0.0241(9) -0.0056(7) 0.0041(7) 0.0002(7) C7 0.0237(9) 0.0249(10) 0.0304(10) -0.0015(8) 0.0050(8) 0.0058(8) C8 0.0338(11) 0.0164(9) 0.0321(10) -0.0014(8) 0.0130(8) 0.0044(8) C9 0.0309(10) 0.0151(8) 0.0231(9) -0.0027(7) 0.0093(8) -0.0038(7) C10 0.0227(9) 0.0180(8) 0.0165(8) -0.0008(7) 0.0060(7) -0.0029(7) C11 0.0188(8) 0.0154(8) 0.0152(8) -0.0010(6) 0.0040(6) -0.0002(6) C12 0.0187(8) 0.0162(8) 0.0162(8) -0.0007(7) 0.0021(6) 0.0021(7) C13 0.0227(9) 0.0165(8) 0.0141(8) 0.0020(6) 0.0033(7) 0.0017(6) C14 0.0206(9) 0.0164(8) 0.0185(8) -0.0003(7) 0.0051(7) -0.0006(7) C15 0.0176(8) 0.0256(9) 0.0205(9) 0.0037(7) 0.0006(7) 0.0018(7) C16 0.0218(9) 0.0229(9) 0.0165(8) 0.0055(7) 0.0022(7) 0.0005(7) C17 0.0258(10) 0.0453(13) 0.0280(10) 0.0168(9) 0.0109(8) 0.0034(9) C18 0.0281(10) 0.0146(8) 0.0220(9) -0.0012(7) 0.0038(7) 0.0036(7) C19 0.0242(9) 0.0164(8) 0.0184(8) 0.0049(7) 0.0049(7) -0.0036(7) C20 0.0248(9) 0.0196(9) 0.0168(8) 0.0042(7) 0.0092(7) -0.0003(7) C21 0.0280(10) 0.0219(9) 0.0118(8) 0.0033(6) 0.0040(7) -0.0032(7) C22 0.0263(9) 0.0249(9) 0.0168(8) 0.0098(7) 0.0003(7) 0.0002(8) C23 0.0256(10) 0.0185(9) 0.0268(10) 0.0094(7) 0.0058(8) 0.0063(7) C24 0.0305(10) 0.0109(8) 0.0227(9) 0.0043(6) 0.0090(8) -0.0001(7) C25 0.0247(10) 0.0203(9) 0.0245(9) -0.0014(8) 0.0043(8) -0.0027(8) C26 0.0301(11) 0.0299(11) 0.0437(12) 0.0121(10) 0.0036(9) -0.0092(9) C27 0.0218(9) 0.0275(10) 0.0243(9) 0.0031(8) 0.0034(7) -0.0008(8) C28 0.0287(11) 0.0424(12) 0.0259(10) 0.0086(9) -0.0052(8) -0.0015(9) Cl2 0.0200(2) 0.0234(2) 0.0231(2) 0.00330(16) 0.00063(16) 0.00201(16) O1W 0.0394(8) 0.0291(8) 0.0286(7) 0.0081(6) 0.0124(6) 0.0066(6) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _exptl_crystal_face_index_h _exptl_crystal_face_index_k _exptl_crystal_face_index_l _exptl_crystal_face_perp_dist -1 0 0 0.0107 1 0 0 0.0138 -1 0 2 0.0311 1 0 -2 0.0443 0 1 -2 0.0575 -1 1 2 0.0802 1 -1 -2 0.0602 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 S1 Ru1 Cl1 87.895(16) . . ? N1 Ru1 Cl1 85.33(4) . . ? N1 Ru1 S1 82.00(4) . . ? N1 Ru1 C19 95.62(6) . . ? N1 Ru1 C20 119.77(6) . . ? N1 Ru1 C21 157.58(7) . . ? N1 Ru1 C22 159.99(7) . . ? N1 Ru1 C23 122.97(7) . . ? N1 Ru1 C24 98.23(6) . . ? C19 Ru1 Cl1 157.88(5) . . ? C19 Ru1 S1 114.15(5) . . ? C19 Ru1 C22 81.34(7) . . ? C19 Ru1 C23 67.82(7) . . ? C19 Ru1 C24 37.69(7) . . ? C20 Ru1 Cl1 153.70(5) . . ? C20 Ru1 S1 88.07(5) . . ? C20 Ru1 C19 37.56(7) . . ? C20 Ru1 C21 38.64(7) . . ? C20 Ru1 C22 68.78(7) . . ? C20 Ru1 C23 80.03(7) . . ? C20 Ru1 C24 67.22(7) . . ? C21 Ru1 Cl1 115.38(5) . . ? C21 Ru1 S1 89.90(5) . . ? C21 Ru1 C19 68.64(7) . . ? C21 Ru1 C22 37.28(7) . . ? C21 Ru1 C23 67.14(7) . . ? C21 Ru1 C24 79.24(7) . . ? C22 Ru1 Cl1 90.23(5) . . ? C22 Ru1 S1 117.38(5) . . ? C22 Ru1 C23 37.71(7) . . ? C22 Ru1 C24 67.33(7) . . ? C23 Ru1 Cl1 93.10(5) . . ? C23 Ru1 S1 155.01(5) . . ? C23 Ru1 C24 36.64(7) . . ? C24 Ru1 Cl1 120.24(5) . . ? C24 Ru1 S1 151.85(5) . . ? C4 S1 Ru1 100.40(6) . . ? C14 O1 C17 117.88(15) . . ? N2 N1 Ru1 116.77(10) . . ? C1 N1 Ru1 135.38(12) . . ? C1 N1 N2 107.69(14) . . ? N1 N2 C3 111.07(13) . . ? C4 N2 N1 120.77(13) . . ? C4 N2 C3 127.07(14) . . ? C4 N3 H3 119.0 . . ? C4 N3 C18 121.98(15) . . ? C18 N3 H3 119.0 . . ? N1 C1 C2 112.39(15) . . ? N1 C1 C5 125.51(16) . . ? C5 C1 C2 122.05(15) . . ? C1 C2 H2A 111.3 . . ? C1 C2 H2B 111.3 . . ? C1 C2 C3 102.29(14) . . ? H2A C2 H2B 109.2 . . ? C3 C2 H2A 111.3 . . ? C3 C2 H2B 111.3 . . ? N2 C3 C2 99.36(13) . . ? N2 C3 H3A 111.0 . . ? N2 C3 C11 112.26(14) . . ? C2 C3 H3A 111.0 . . ? C11 C3 C2 111.79(14) . . ? C11 C3 H3A 111.0 . . ? N2 C4 S1 120.04(13) . . ? N3 C4 S1 121.20(13) . . ? N3 C4 N2 118.75(15) . . ? C6 C5 C1 121.12(16) . . ? C6 C5 C10 119.80(16) . . ? C10 C5 C1 118.70(16) . . ? C5 C6 H6 120.1 . . ? C7 C6 C5 119.82(17) . . ? C7 C6 H6 120.1 . . ? C6 C7 H7 119.9 . . ? C6 C7 C8 120.14(18) . . ? C8 C7 H7 119.9 . . ? C7 C8 H8 119.9 . . ? C9 C8 C7 120.19(18) . . ? C9 C8 H8 119.9 . . ? C8 C9 H9 119.9 . . ? C8 C9 C10 120.12(17) . . ? C10 C9 H9 119.9 . . ? C5 C10 H10 120.0 . . ? C9 C10 C5 119.91(17) . . ? C9 C10 H10 120.0 . . ? C12 C11 C3 119.95(15) . . ? C12 C11 C16 118.62(16) . . ? C16 C11 C3 121.07(15) . . ? C11 C12 H12 119.6 . . ? C11 C12 C13 120.86(16) . . ? C13 C12 H12 119.6 . . ? C12 C13 H13 120.2 . . ? C14 C13 C12 119.60(16) . . ? C14 C13 H13 120.2 . . ? O1 C14 C13 124.68(16) . . ? O1 C14 C15 115.43(16) . . ? C13 C14 C15 119.89(17) . . ? C14 C15 H15 120.0 . . ? C16 C15 C14 119.91(17) . . ? C16 C15 H15 120.0 . . ? C11 C16 H16 119.5 . . ? C15 C16 C11 120.95(16) . . ? C15 C16 H16 119.5 . . ? O1 C17 H17A 109.5 . . ? O1 C17 H17B 109.5 . . ? O1 C17 H17C 109.5 . . ? H17A C17 H17B 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? N3 C18 H18A 109.5 . . ? N3 C18 H18B 109.5 . . ? N3 C18 H18C 109.5 . . ? H18A C18 H18B 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? C20 C19 Ru1 69.74(10) . . ? C20 C19 C24 117.74(17) . . ? C20 C19 C25 122.26(17) . . ? C24 C19 Ru1 71.73(10) . . ? C24 C19 C25 119.99(17) . . ? C25 C19 Ru1 130.61(12) . . ? Ru1 C20 H20 129.0 . . ? C19 C20 Ru1 72.70(10) . . ? C19 C20 H20 119.8 . . ? C19 C20 C21 120.47(17) . . ? C21 C20 Ru1 70.87(10) . . ? C21 C20 H20 119.8 . . ? Ru1 C21 H21 129.9 . . ? C20 C21 Ru1 70.49(10) . . ? C20 C21 H21 119.3 . . ? C22 C21 Ru1 72.82(11) . . ? C22 C21 C20 121.31(17) . . ? C22 C21 H21 119.3 . . ? C21 C22 Ru1 69.90(10) . . ? C21 C22 C23 118.08(17) . . ? C21 C22 C28 120.72(19) . . ? C23 C22 Ru1 71.52(10) . . ? C23 C22 C28 121.16(19) . . ? C28 C22 Ru1 128.13(14) . . ? Ru1 C23 H23 130.5 . . ? C22 C23 Ru1 70.78(10) . . ? C22 C23 H23 119.7 . . ? C24 C23 Ru1 71.73(10) . . ? C24 C23 C22 120.61(18) . . ? C24 C23 H23 119.7 . . ? Ru1 C24 H24 131.7 . . ? C19 C24 Ru1 70.58(10) . . ? C19 C24 H24 119.1 . . ? C23 C24 Ru1 71.63(10) . . ? C23 C24 C19 121.76(17) . . ? C23 C24 H24 119.1 . . ? C19 C25 H25 108.2 . . ? C19 C25 C26 108.57(16) . . ? C19 C25 C27 113.70(16) . . ? C26 C25 H25 108.2 . . ? C27 C25 H25 108.2 . . ? C27 C25 C26 109.84(17) . . ? C25 C26 H26A 109.5 . . ? C25 C26 H26B 109.5 . . ? C25 C26 H26C 109.5 . . ? H26A C26 H26B 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? C25 C27 H27A 109.5 . . ? C25 C27 H27B 109.5 . . ? C25 C27 H27C 109.5 . . ? H27A C27 H27B 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? C22 C28 H28A 109.5 . . ? C22 C28 H28B 109.5 . . ? C22 C28 H28C 109.5 . . ? H28A C28 H28B 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? H1WA O1W H1WB 104.5 . . ? 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 2.4092(4) . ? Ru1 S1 2.3475(4) . ? Ru1 N1 2.1111(14) . ? Ru1 C19 2.2093(18) . ? Ru1 C20 2.1707(18) . ? Ru1 C21 2.1758(18) . ? Ru1 C22 2.2134(17) . ? Ru1 C23 2.2232(18) . ? Ru1 C24 2.2245(17) . ? S1 C4 1.7051(17) . ? O1 C14 1.370(2) . ? O1 C17 1.426(2) . ? N1 N2 1.4167(19) . ? N1 C1 1.295(2) . ? N2 C3 1.481(2) . ? N2 C4 1.341(2) . ? N3 H3 0.8800 . ? N3 C4 1.325(2) . ? N3 C18 1.456(2) . ? C1 C2 1.503(2) . ? C1 C5 1.471(2) . ? C2 H2A 0.9900 . ? C2 H2B 0.9900 . ? C2 C3 1.536(2) . ? C3 H3A 1.0000 . ? C3 C11 1.514(2) . ? C5 C6 1.396(3) . ? C5 C10 1.401(2) . ? C6 H6 0.9500 . ? C6 C7 1.391(3) . ? C7 H7 0.9500 . ? C7 C8 1.391(3) . ? C8 H8 0.9500 . ? C8 C9 1.388(3) . ? C9 H9 0.9500 . ? C9 C10 1.388(3) . ? C10 H10 0.9500 . ? C11 C12 1.390(2) . ? C11 C16 1.396(2) . ? C12 H12 0.9500 . ? C12 C13 1.396(3) . ? C13 H13 0.9500 . ? C13 C14 1.387(3) . ? C14 C15 1.394(3) . ? C15 H15 0.9500 . ? C15 C16 1.381(3) . ? C16 H16 0.9500 . ? C17 H17A 0.9800 . ? C17 H17B 0.9800 . ? C17 H17C 0.9800 . ? C18 H18A 0.9800 . ? C18 H18B 0.9800 . ? C18 H18C 0.9800 . ? C19 C20 1.410(3) . ? C19 C24 1.432(3) . ? C19 C25 1.511(3) . ? C20 H20 0.9500 . ? C20 C21 1.438(3) . ? C21 H21 0.9500 . ? C21 C22 1.403(3) . ? C22 C23 1.434(3) . ? C22 C28 1.498(3) . ? C23 H23 0.9500 . ? C23 C24 1.398(3) . ? C24 H24 0.9500 . ? C25 H25 1.0000 . ? C25 C26 1.537(3) . ? C25 C27 1.524(3) . ? C26 H26A 0.9800 . ? C26 H26B 0.9800 . ? C26 H26C 0.9800 . ? C27 H27A 0.9800 . ? C27 H27B 0.9800 . ? C27 H27C 0.9800 . ? C28 H28A 0.9800 . ? C28 H28B 0.9800 . ? C28 H28C 0.9800 . ? O1W H1WA 0.8707 . ? O1W H1WB 0.8701 . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A _geom_hbond_publ_flag N3 H3 Cl2 0.88 2.32 3.1365(15) 154.8 . yes O1W H1WA Cl2 0.87 2.35 3.2223(16) 178.0 . yes O1W H1WB Cl2 0.87 2.37 3.2350(15) 174.1 3_656 yes 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 C4 N2 0.00(15) . . . . ? Ru1 S1 C4 N3 -178.63(13) . . . . ? Ru1 N1 N2 C3 -170.66(10) . . . . ? Ru1 N1 N2 C4 -1.8(2) . . . . ? Ru1 N1 C1 C2 -169.84(12) . . . . ? Ru1 N1 C1 C5 12.5(3) . . . . ? Ru1 C19 C20 C21 54.45(15) . . . . ? Ru1 C19 C24 C23 -52.31(16) . . . . ? Ru1 C19 C25 C26 168.15(15) . . . . ? Ru1 C19 C25 C27 45.6(2) . . . . ? Ru1 C20 C21 C22 54.39(15) . . . . ? Ru1 C21 C22 C23 54.71(15) . . . . ? Ru1 C21 C22 C28 -123.18(17) . . . . ? Ru1 C22 C23 C24 53.69(16) . . . . ? Ru1 C23 C24 C19 51.85(15) . . . . ? O1 C14 C15 C16 176.34(17) . . . . ? N1 N2 C3 C2 -24.41(17) . . . . ? N1 N2 C3 C11 93.89(16) . . . . ? N1 N2 C4 S1 1.2(2) . . . . ? N1 N2 C4 N3 179.81(14) . . . . ? N1 C1 C2 C3 -20.31(19) . . . . ? N1 C1 C5 C6 44.4(3) . . . . ? N1 C1 C5 C10 -142.59(18) . . . . ? N2 N1 C1 C2 5.21(19) . . . . ? N2 N1 C1 C5 -172.45(15) . . . . ? N2 C3 C11 C12 146.03(16) . . . . ? N2 C3 C11 C16 -41.0(2) . . . . ? C1 N1 N2 C3 13.24(18) . . . . ? C1 N1 N2 C4 -177.94(15) . . . . ? C1 C2 C3 N2 24.94(16) . . . . ? C1 C2 C3 C11 -93.70(16) . . . . ? C1 C5 C6 C7 174.17(17) . . . . ? C1 C5 C10 C9 -174.33(16) . . . . ? C2 C1 C5 C6 -133.02(19) . . . . ? C2 C1 C5 C10 40.0(2) . . . . ? C2 C3 C11 C12 -103.31(18) . . . . ? C2 C3 C11 C16 69.7(2) . . . . ? C3 N2 C4 S1 168.05(13) . . . . ? C3 N2 C4 N3 -13.3(3) . . . . ? C3 C11 C12 C13 170.51(16) . . . . ? C3 C11 C16 C15 -170.11(17) . . . . ? C4 N2 C3 C2 167.64(16) . . . . ? C4 N2 C3 C11 -74.1(2) . . . . ? C5 C1 C2 C3 157.44(15) . . . . ? C5 C6 C7 C8 -0.6(3) . . . . ? C6 C5 C10 C9 -1.3(3) . . . . ? C6 C7 C8 C9 0.0(3) . . . . ? C7 C8 C9 C10 0.0(3) . . . . ? C8 C9 C10 C5 0.6(3) . . . . ? C10 C5 C6 C7 1.3(3) . . . . ? C11 C12 C13 C14 -0.7(3) . . . . ? C12 C11 C16 C15 3.0(3) . . . . ? C12 C13 C14 O1 -176.02(16) . . . . ? C12 C13 C14 C15 3.8(3) . . . . ? C13 C14 C15 C16 -3.5(3) . . . . ? C14 C15 C16 C11 0.1(3) . . . . ? C16 C11 C12 C13 -2.7(3) . . . . ? C17 O1 C14 C13 -1.8(3) . . . . ? C17 O1 C14 C15 178.35(18) . . . . ? C18 N3 C4 S1 -0.6(2) . . . . ? C18 N3 C4 N2 -179.21(16) . . . . ? C19 C20 C21 Ru1 -55.31(15) . . . . ? C19 C20 C21 C22 -0.9(3) . . . . ? C20 C19 C24 Ru1 54.15(14) . . . . ? C20 C19 C24 C23 1.8(3) . . . . ? C20 C19 C25 C26 78.0(2) . . . . ? C20 C19 C25 C27 -44.5(2) . . . . ? C20 C21 C22 Ru1 -53.33(15) . . . . ? C20 C21 C22 C23 1.4(3) . . . . ? C20 C21 C22 C28 -176.51(17) . . . . ? C21 C22 C23 Ru1 -53.92(15) . . . . ? C21 C22 C23 C24 -0.2(3) . . . . ? C22 C23 C24 Ru1 -53.26(16) . . . . ? C22 C23 C24 C19 -1.4(3) . . . . ? C24 C19 C20 Ru1 -55.13(14) . . . . ? C24 C19 C20 C21 -0.7(2) . . . . ? C24 C19 C25 C26 -100.8(2) . . . . ? C24 C19 C25 C27 136.61(18) . . . . ? C25 C19 C20 Ru1 125.98(16) . . . . ? C25 C19 C20 C21 -179.57(16) . . . . ? C25 C19 C24 Ru1 -126.93(16) . . . . ? C25 C19 C24 C23 -179.25(17) . . . . ? C28 C22 C23 Ru1 123.96(18) . . . . ? C28 C22 C23 C24 177.65(18) . . . . ? loop_ _exptl_oxdiff_crystal_face_indexfrac_h _exptl_oxdiff_crystal_face_indexfrac_k _exptl_oxdiff_crystal_face_indexfrac_l _exptl_oxdiff_crystal_face_x _exptl_oxdiff_crystal_face_y _exptl_oxdiff_crystal_face_z -1.0001 -0.0000 -0.0011 -0.0908 0.0038 0.0328 1.0001 0.0000 0.0011 0.0908 -0.0038 -0.0328 -1.0000 -0.0017 2.0023 -0.0532 -0.1707 0.0423 0.9969 -0.0019 -1.9968 0.0528 0.1702 -0.0427 0.0006 0.9952 -2.0008 0.0130 0.1930 0.1282 -1.0024 0.9984 2.0030 -0.0025 -0.1520 0.1811 1.0024 -0.9984 -2.0030 0.0025 0.1520 -0.1811