#------------------------------------------------------------------------------ #$Date: 2021-10-06 18:39:44 +0300 (Wed, 06 Oct 2021) $ #$Revision: 269721 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/70/79/7707945.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_7707945 loop_ _publ_author_name 'Dhara, Suman' 'Panda, Sanjib' 'Lahiri, Goutam Kumar' _publ_section_title ; Redox induced S-S bond cleavage of 2,2'-dithiobisbenzothiazole - leading to a [2Ru-2S] core analogous to [2Fe-2S] cluster. ; _journal_issue 36 _journal_name_full 'Dalton transactions (Cambridge, England : 2003)' _journal_page_first 12408 _journal_page_last 12412 _journal_paper_doi 10.1039/d1dt02211c _journal_volume 50 _journal_year 2021 _chemical_formula_moiety 'C17 H18 N O4 Ru S2' _chemical_formula_sum 'C17 H18 N O4 Ru S2' _chemical_formula_weight 465.51 _space_group_crystal_system monoclinic _space_group_IT_number 15 _space_group_name_Hall '-C 2yc' _space_group_name_H-M_alt 'C 1 2/c 1' _atom_sites_solution_hydrogens geom _audit_creation_date 2021-04-14 _audit_creation_method ; Olex2 1.2 (compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) ; _audit_update_record ; 2021-05-10 deposited with the CCDC. 2021-07-29 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 102.513(3) _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 20.7932(7) _cell_length_b 9.0294(2) _cell_length_c 20.3219(5) _cell_measurement_reflns_used 7927 _cell_measurement_temperature 150.00(10) _cell_measurement_theta_max 23.8260 _cell_measurement_theta_min 2.4530 _cell_volume 3724.81(18) _computing_cell_refinement 'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)' _computing_data_collection 'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)' _computing_data_reduction 'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)' _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 2018/2 (Sheldrick, 2018)' _diffrn_ambient_environment N~2~ _diffrn_ambient_temperature 150.00(10) _diffrn_detector 'CCD plate' _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 1.000 _diffrn_measurement_details ; List of Runs (angles in degrees, time in seconds): # Type Start End Width t~exp~ \w \q \k \f Frames #-------------------------------------------------------------------------- 1 \f -90.56 125.44 1.00 4.00 81.02 -9.84 31.50 -- 216 2 \f -137.73 46.27 1.00 4.00 6.61 -9.84 -31.50 -- 184 3 \w -100.81 15.19 1.00 4.00 -- -9.84 -59.25 -51.92 116 4 \w -100.81 15.19 1.00 4.00 -- -9.84 -59.25-123.92 116 5 \w -100.81 15.19 1.00 4.00 -- -9.84 -59.25 164.08 116 ; _diffrn_measurement_device 'abstract diffractometer' _diffrn_measurement_device_type 'Saxi-CrysAlisPro-abstract goniometer imported SAXI images' _diffrn_measurement_method '\w and \f scans' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 -0.0241844000 _diffrn_orient_matrix_UB_12 -0.0310914000 _diffrn_orient_matrix_UB_13 0.0156752000 _diffrn_orient_matrix_UB_21 0.0012198000 _diffrn_orient_matrix_UB_22 0.0640932000 _diffrn_orient_matrix_UB_23 0.0204020000 _diffrn_orient_matrix_UB_31 -0.0251931000 _diffrn_orient_matrix_UB_32 0.0331399000 _diffrn_orient_matrix_UB_33 -0.0248172000 _diffrn_radiation_monochromator graphite _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0851 _diffrn_reflns_av_unetI/netI 0.0360 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 1.000 _diffrn_reflns_limit_h_max 24 _diffrn_reflns_limit_h_min -24 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_number 37241 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 1.000 _diffrn_reflns_theta_full 24.996 _diffrn_reflns_theta_max 24.996 _diffrn_reflns_theta_min 2.006 _diffrn_source 'fine-focus sealed X-ray tube' _diffrn_source_type 'Enhance (Mo) X-ray Source' _exptl_absorpt_coefficient_mu 1.087 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.94731 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.harmonics implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour 'metallic light yellow' _exptl_crystal_colour_lustre metallic _exptl_crystal_colour_modifier light _exptl_crystal_colour_primary yellow _exptl_crystal_density_diffrn 1.660 _exptl_crystal_description block _exptl_crystal_F_000 1880 _exptl_crystal_size_max 0.72 _exptl_crystal_size_mid 0.58 _exptl_crystal_size_min 0.46 _refine_diff_density_max 0.921 _refine_diff_density_min -0.575 _refine_diff_density_rms 0.089 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.073 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 230 _refine_ls_number_reflns 3298 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.073 _refine_ls_R_factor_all 0.0553 _refine_ls_R_factor_gt 0.0440 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0452P)^2^+15.2816P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1022 _refine_ls_wR_factor_ref 0.1102 _reflns_Friedel_coverage 0.000 _reflns_number_gt 2789 _reflns_number_total 3298 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d1dt02211c2.cif _cod_data_source_block 2 _cod_depositor_comments 'Adding full bibliography for 7707944--7707946.cif.' _cod_database_code 7707945 _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 0.635 _shelx_estimated_absorpt_t_min 0.508 _reflns_odcompleteness_completeness 91.49 _reflns_odcompleteness_iscentric 1 _reflns_odcompleteness_theta 33.66 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups At 1.5 times of: All C(H,H,H) groups 2.a Aromatic/amide H refined with riding coordinates: C15(H15), C10(H10), C4(H4), C5(H5), C6(H6), C3(H3) 2.b Idealised Me refined as rotating group: C17(H17A,H17B,H17C), C8(H8A,H8B,H8C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C) ; _shelx_res_file ; TITL gkl_sdj_dbtp_acac_di_re_autored_a.res in C2/c gkl_sdj_dbtp_acac_di_re_autored.res created by SHELXL-2018/3 at 09:17:10 on 14-Apr-2021 REM Old TITL GKL_SDJ_DBTP_ACAC_DI_RE_autored in C2/c REM SHELXT solution in C2/c: R1 0.132, Rweak 0.011, Alpha 0.030 REM 0.457 for 250 systematic absences, Orientation as input REM Formula found by SHELXT: C17 N O4 Ru S2 CELL 0.71073 20.7932 9.0294 20.3219 90 102.513 90 ZERR 8 0.0007 0.0002 0.0005 0 0.003 0 LATT 7 SYMM -X,+Y,0.5-Z SFAC C H N O Ru S UNIT 136 144 8 32 8 16 L.S. 4 0 0 PLAN 2 SIZE 0.46 0.58 0.72 TEMP -123.15(10) CONF list 4 MORE -1 BOND $H fmap 2 53 acta OMIT -3 50 OMIT 0 0 2 REM REM REM WGHT 0.045200 15.281600 FVAR 0.19192 RU1 5 0.554318 0.575125 0.487317 11.00000 0.04808 0.04563 = 0.03058 -0.00190 0.01281 -0.00196 S1 6 0.552129 0.340585 0.529461 11.00000 0.05028 0.04354 = 0.03007 -0.00500 0.01198 -0.00152 S2 6 0.563253 0.366522 0.684200 11.00000 0.10630 0.08087 = 0.03553 0.00625 0.02173 0.04703 O1 4 0.569144 0.682228 0.577906 11.00000 0.05248 0.04393 = 0.03327 -0.00075 0.00837 -0.00080 O4 4 0.546533 0.467755 0.397105 11.00000 0.05090 0.04955 = 0.03387 -0.00037 0.01471 -0.00024 O2 4 0.572023 0.758205 0.435994 11.00000 0.05582 0.05501 = 0.03897 0.00363 0.01816 -0.00705 O3 4 0.654568 0.558930 0.510477 11.00000 0.04400 0.06079 = 0.04236 -0.00239 0.00910 -0.00367 N1 3 0.651308 0.255005 0.626332 11.00000 0.04438 0.08692 = 0.04044 -0.00121 0.01103 -0.00202 C16 1 0.595614 0.403126 0.380920 11.00000 0.06099 0.05095 = 0.03693 0.00148 0.01992 -0.00321 C9 1 0.582335 0.818854 0.583798 11.00000 0.03884 0.04448 = 0.04169 -0.00627 0.00892 0.00186 C7 1 0.675832 0.238675 0.695023 11.00000 0.05470 0.06111 = 0.04097 0.00084 0.00817 -0.01315 C17 1 0.579669 0.322647 0.314275 11.00000 0.06681 0.07329 = 0.03570 -0.00675 0.01768 0.00672 AFIX 137 H17A 2 0.540524 0.260836 0.312111 11.00000 -1.50000 H17B 2 0.617017 0.259936 0.310011 11.00000 -1.50000 H17C 2 0.571110 0.394910 0.277427 11.00000 -1.50000 AFIX 0 C1 1 0.594939 0.322064 0.614475 11.00000 0.05951 0.04245 = 0.03226 0.00006 0.01408 0.00101 C2 1 0.633956 0.292457 0.734920 11.00000 0.09173 0.04346 = 0.03847 0.00085 0.01344 0.01015 C15 1 0.660827 0.400929 0.418071 11.00000 0.05239 0.06164 = 0.04201 -0.00476 0.01632 0.00256 AFIX 43 H15 2 0.690522 0.338748 0.401369 11.00000 -1.20000 AFIX 0 C11 1 0.579954 0.885601 0.463536 11.00000 0.04260 0.05192 = 0.04775 0.00538 0.01198 0.00448 C10 1 0.585015 0.916783 0.531412 11.00000 0.04905 0.04178 = 0.04845 -0.00061 0.01268 0.00633 AFIX 43 H10 2 0.591100 1.018127 0.543752 11.00000 -1.20000 AFIX 0 C8 1 0.596430 0.875948 0.655319 11.00000 0.05738 0.04965 = 0.04560 -0.00493 0.00762 -0.00011 AFIX 137 H8A 2 0.571159 0.818356 0.681866 11.00000 -1.50000 H8B 2 0.583699 0.980443 0.655356 11.00000 -1.50000 H8C 2 0.643581 0.866104 0.675160 11.00000 -1.50000 AFIX 0 C14 1 0.686917 0.479434 0.476555 11.00000 0.05205 0.06108 = 0.04876 0.00414 0.02000 0.00474 C4 1 0.711589 0.216083 0.833694 11.00000 0.11334 0.06514 = 0.03902 0.00881 -0.00061 0.00732 AFIX 43 H4 2 0.725981 0.214151 0.881359 11.00000 -1.20000 AFIX 0 C12 1 0.582101 1.008114 0.414178 11.00000 0.05680 0.05449 = 0.05603 0.01488 0.01487 0.00457 AFIX 137 H12A 2 0.615708 0.985848 0.388451 11.00000 -1.50000 H12B 2 0.592995 1.101542 0.438590 11.00000 -1.50000 H12C 2 0.539002 1.016970 0.383254 11.00000 -1.50000 AFIX 0 C5 1 0.751779 0.155237 0.794148 11.00000 0.06349 0.09160 = 0.05898 0.01337 0.00216 -0.01065 AFIX 43 H5 2 0.791666 0.107331 0.815024 11.00000 -1.20000 AFIX 0 C6 1 0.734095 0.164066 0.725112 11.00000 0.04587 0.12478 = 0.05832 0.00490 0.01021 -0.00282 AFIX 43 H6 2 0.760911 0.120290 0.698049 11.00000 -1.20000 AFIX 0 C3 1 0.650454 0.280166 0.805205 11.00000 0.13680 0.06647 = 0.04026 0.00517 0.01853 0.03562 AFIX 43 H3 2 0.621548 0.313717 0.832403 11.00000 -1.20000 AFIX 0 C13 1 0.759238 0.472925 0.505119 11.00000 0.05423 0.08413 = 0.06795 -0.01180 0.01170 0.00440 AFIX 137 H13A 2 0.778223 0.572070 0.504293 11.00000 -1.50000 H13B 2 0.779861 0.405240 0.478119 11.00000 -1.50000 H13C 2 0.767160 0.437189 0.551717 11.00000 -1.50000 AFIX 0 HKLF 4 REM gkl_sdj_dbtp_acac_di_re_autored_a.res in C2/c REM wR2 = 0.1102, GooF = S = 1.073, Restrained GooF = 1.073 for all data REM R1 = 0.0440 for 2789 Fo > 4sig(Fo) and 0.0553 for all 3298 data REM 230 parameters refined using 0 restraints END WGHT 0.0452 15.2816 REM Highest difference peak 0.921, deepest hole -0.575, 1-sigma level 0.089 Q1 1 0.6063 0.4583 0.6833 11.00000 0.05 0.92 Q2 1 0.5243 0.5829 0.4459 11.00000 0.05 0.45 ; _shelx_res_checksum 27622 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' 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 0.55432(2) 0.57512(4) 0.48732(2) 0.04078(15) Uani 1 1 d . . . . . S1 S 0.55213(6) 0.34058(13) 0.52946(5) 0.0408(3) Uani 1 1 d . . . . . S2 S 0.56325(9) 0.3665(2) 0.68420(7) 0.0733(5) Uani 1 1 d . . . . . O1 O 0.56914(16) 0.6822(4) 0.57791(15) 0.0434(8) Uani 1 1 d . . . . . O4 O 0.54653(16) 0.4678(4) 0.39711(15) 0.0439(8) Uani 1 1 d . . . . . O2 O 0.57202(17) 0.7582(4) 0.43599(16) 0.0487(8) Uani 1 1 d . . . . . O3 O 0.65457(16) 0.5589(4) 0.51048(16) 0.0491(8) Uani 1 1 d . . . . . N1 N 0.6513(2) 0.2550(6) 0.6263(2) 0.0570(12) Uani 1 1 d . . . . . C16 C 0.5956(3) 0.4031(6) 0.3809(2) 0.0482(12) Uani 1 1 d . . . . . C9 C 0.5823(2) 0.8189(5) 0.5838(2) 0.0416(11) Uani 1 1 d . . . . . C7 C 0.6758(3) 0.2387(6) 0.6950(2) 0.0526(13) Uani 1 1 d . . . . . C17 C 0.5797(3) 0.3226(7) 0.3143(2) 0.0576(14) Uani 1 1 d . . . . . H17A H 0.540524 0.260836 0.312111 0.086 Uiso 1 1 calc GR . . . . H17B H 0.617017 0.259936 0.310011 0.086 Uiso 1 1 calc GR . . . . H17C H 0.571110 0.394910 0.277427 0.086 Uiso 1 1 calc GR . . . . C1 C 0.5949(3) 0.3221(5) 0.6145(2) 0.0441(11) Uani 1 1 d . . . . . C2 C 0.6340(3) 0.2925(6) 0.7349(2) 0.0580(14) Uani 1 1 d . . . . . C15 C 0.6608(3) 0.4009(6) 0.4181(2) 0.0511(13) Uani 1 1 d . . . . . H15 H 0.690522 0.338748 0.401369 0.061 Uiso 1 1 calc R . . . . C11 C 0.5800(2) 0.8856(6) 0.4635(2) 0.0471(12) Uani 1 1 d . . . . . C10 C 0.5850(2) 0.9168(5) 0.5314(2) 0.0461(11) Uani 1 1 d . . . . . H10 H 0.591100 1.018127 0.543752 0.055 Uiso 1 1 calc R . . . . C8 C 0.5964(3) 0.8759(6) 0.6553(2) 0.0514(12) Uani 1 1 d . . . . . H8A H 0.571159 0.818356 0.681866 0.077 Uiso 1 1 calc GR . . . . H8B H 0.583699 0.980443 0.655356 0.077 Uiso 1 1 calc GR . . . . H8C H 0.643581 0.866104 0.675160 0.077 Uiso 1 1 calc GR . . . . C14 C 0.6869(3) 0.4794(6) 0.4766(3) 0.0526(13) Uani 1 1 d . . . . . C4 C 0.7116(4) 0.2161(7) 0.8337(3) 0.0751(19) Uani 1 1 d . . . . . H4 H 0.725981 0.214151 0.881359 0.090 Uiso 1 1 calc R . . . . C12 C 0.5821(3) 1.0081(6) 0.4142(3) 0.0554(13) Uani 1 1 d . . . . . H12A H 0.615708 0.985848 0.388451 0.083 Uiso 1 1 calc GR . . . . H12B H 0.592995 1.101542 0.438590 0.083 Uiso 1 1 calc GR . . . . H12C H 0.539002 1.016970 0.383254 0.083 Uiso 1 1 calc GR . . . . C5 C 0.7518(3) 0.1552(8) 0.7941(3) 0.0730(18) Uani 1 1 d . . . . . H5 H 0.791666 0.107331 0.815024 0.088 Uiso 1 1 calc R . . . . C6 C 0.7341(3) 0.1641(9) 0.7251(3) 0.0765(19) Uani 1 1 d . . . . . H6 H 0.760911 0.120290 0.698049 0.092 Uiso 1 1 calc R . . . . C3 C 0.6505(4) 0.2802(7) 0.8052(3) 0.081(2) Uani 1 1 d . . . . . H3 H 0.621548 0.313717 0.832403 0.098 Uiso 1 1 calc R . . . . C13 C 0.7592(3) 0.4729(8) 0.5051(3) 0.0690(16) Uani 1 1 d . . . . . H13A H 0.778223 0.572070 0.504293 0.104 Uiso 1 1 calc GR . . . . H13B H 0.779861 0.405240 0.478119 0.104 Uiso 1 1 calc GR . . . . H13C H 0.767160 0.437189 0.551717 0.104 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 0.0481(3) 0.0456(2) 0.0306(2) -0.00190(16) 0.01281(16) -0.00196(18) S1 0.0503(7) 0.0435(7) 0.0301(6) -0.0050(5) 0.0120(5) -0.0015(5) S2 0.1063(13) 0.0809(11) 0.0355(7) 0.0062(7) 0.0217(7) 0.0470(10) O1 0.052(2) 0.0439(19) 0.0333(16) -0.0008(14) 0.0084(14) -0.0008(15) O4 0.051(2) 0.0496(19) 0.0339(16) -0.0004(14) 0.0147(15) -0.0002(16) O2 0.056(2) 0.055(2) 0.0390(18) 0.0036(16) 0.0182(15) -0.0071(17) O3 0.0440(19) 0.061(2) 0.0424(18) -0.0024(16) 0.0091(15) -0.0037(16) N1 0.044(3) 0.087(3) 0.040(2) -0.001(2) 0.0110(19) -0.002(2) C16 0.061(3) 0.051(3) 0.037(3) 0.001(2) 0.020(2) -0.003(3) C9 0.039(3) 0.044(3) 0.042(3) -0.006(2) 0.009(2) 0.002(2) C7 0.055(3) 0.061(3) 0.041(3) 0.001(2) 0.008(2) -0.013(3) C17 0.067(4) 0.073(4) 0.036(3) -0.007(3) 0.018(2) 0.007(3) C1 0.060(3) 0.042(3) 0.032(2) 0.000(2) 0.014(2) 0.001(2) C2 0.092(4) 0.043(3) 0.038(3) 0.001(2) 0.013(3) 0.010(3) C15 0.052(3) 0.062(3) 0.042(3) -0.005(2) 0.016(2) 0.003(3) C11 0.043(3) 0.052(3) 0.048(3) 0.005(2) 0.012(2) 0.004(2) C10 0.049(3) 0.042(3) 0.048(3) -0.001(2) 0.013(2) 0.006(2) C8 0.057(3) 0.050(3) 0.046(3) -0.005(2) 0.008(2) 0.000(2) C14 0.052(3) 0.061(3) 0.049(3) 0.004(3) 0.020(2) 0.005(3) C4 0.113(6) 0.065(4) 0.039(3) 0.009(3) -0.001(3) 0.007(4) C12 0.057(3) 0.054(3) 0.056(3) 0.015(3) 0.015(3) 0.005(3) C5 0.063(4) 0.092(5) 0.059(4) 0.013(3) 0.002(3) -0.011(4) C6 0.046(3) 0.125(6) 0.058(4) 0.005(4) 0.010(3) -0.003(4) C3 0.137(6) 0.066(4) 0.040(3) 0.005(3) 0.019(4) 0.036(4) C13 0.054(4) 0.084(4) 0.068(4) -0.012(3) 0.012(3) 0.004(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' 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 S1 Ru1 Ru1 52.60(3) 5_666 5_666 ? S1 Ru1 Ru1 52.81(3) . 5_666 ? S1 Ru1 S1 105.41(4) . 5_666 ? O1 Ru1 Ru1 91.95(9) . 5_666 ? O1 Ru1 S1 96.44(9) . . ? O1 Ru1 S1 85.94(10) . 5_666 ? O1 Ru1 O4 175.94(13) . . ? O4 Ru1 Ru1 91.44(9) . 5_666 ? O4 Ru1 S1 97.89(10) . 5_666 ? O4 Ru1 S1 83.85(9) . . ? O2 Ru1 Ru1 137.59(10) . 5_666 ? O2 Ru1 S1 165.06(10) . . ? O2 Ru1 S1 85.99(10) . 5_666 ? O2 Ru1 O1 93.94(13) . . ? O2 Ru1 O4 85.04(13) . . ? O2 Ru1 O3 83.51(14) . . ? O3 Ru1 Ru1 138.90(10) . 5_666 ? O3 Ru1 S1 87.11(10) . . ? O3 Ru1 S1 164.20(10) . 5_666 ? O3 Ru1 O1 83.04(13) . . ? O3 Ru1 O4 92.93(13) . . ? Ru1 S1 Ru1 74.59(4) . 5_666 ? C1 S1 Ru1 113.94(16) . . ? C1 S1 Ru1 116.15(17) . 5_666 ? C1 S2 C2 88.5(3) . . ? C9 O1 Ru1 122.3(3) . . ? C16 O4 Ru1 122.2(3) . . ? C11 O2 Ru1 122.0(3) . . ? C14 O3 Ru1 123.0(3) . . ? C1 N1 C7 111.0(4) . . ? O4 C16 C17 114.7(5) . . ? O4 C16 C15 126.9(5) . . ? C15 C16 C17 118.4(5) . . ? O1 C9 C10 126.2(4) . . ? O1 C9 C8 114.7(4) . . ? C10 C9 C8 119.1(4) . . ? N1 C7 C2 114.0(5) . . ? N1 C7 C6 125.7(5) . . ? C2 C7 C6 120.0(5) . . ? C16 C17 H17A 109.5 . . ? C16 C17 H17B 109.5 . . ? C16 C17 H17C 109.5 . . ? H17A C17 H17B 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? S2 C1 S1 125.1(3) . . ? N1 C1 S1 118.0(4) . . ? N1 C1 S2 116.4(4) . . ? C7 C2 S2 110.1(4) . . ? C7 C2 C3 121.2(6) . . ? C3 C2 S2 128.7(5) . . ? C16 C15 H15 116.3 . . ? C14 C15 C16 127.3(5) . . ? C14 C15 H15 116.3 . . ? O2 C11 C10 126.4(5) . . ? O2 C11 C12 113.1(4) . . ? C10 C11 C12 120.5(5) . . ? C9 C10 H10 115.7 . . ? C11 C10 C9 128.5(5) . . ? C11 C10 H10 115.7 . . ? C9 C8 H8A 109.5 . . ? C9 C8 H8B 109.5 . . ? C9 C8 H8C 109.5 . . ? H8A C8 H8B 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? O3 C14 C15 126.3(5) . . ? O3 C14 C13 114.5(5) . . ? C15 C14 C13 119.1(5) . . ? C5 C4 H4 119.1 . . ? C5 C4 C3 121.9(5) . . ? C3 C4 H4 119.1 . . ? C11 C12 H12A 109.5 . . ? C11 C12 H12B 109.5 . . ? C11 C12 H12C 109.5 . . ? H12A C12 H12B 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? C4 C5 H5 119.8 . . ? C6 C5 C4 120.4(6) . . ? C6 C5 H5 119.8 . . ? C7 C6 H6 120.4 . . ? C5 C6 C7 119.2(6) . . ? C5 C6 H6 120.4 . . ? C2 C3 C4 117.0(6) . . ? C2 C3 H3 121.5 . . ? C4 C3 H3 121.5 . . ? C14 C13 H13A 109.5 . . ? C14 C13 H13B 109.5 . . ? C14 C13 H13C 109.5 . . ? H13A C13 H13B 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 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 Ru1 2.7773(8) 5_666 ? Ru1 S1 2.2885(13) . ? Ru1 S1 2.2951(13) 5_666 ? Ru1 O1 2.043(3) . ? Ru1 O4 2.049(3) . ? Ru1 O2 2.030(3) . ? Ru1 O3 2.040(3) . ? S1 C1 1.772(5) . ? S2 C1 1.734(5) . ? S2 C2 1.736(6) . ? O1 C9 1.264(6) . ? O4 C16 1.279(6) . ? O2 C11 1.274(6) . ? O3 C14 1.282(6) . ? N1 C7 1.386(6) . ? N1 C1 1.295(6) . ? C16 C17 1.509(7) . ? C16 C15 1.402(7) . ? C9 C10 1.394(7) . ? C9 C8 1.510(6) . ? C7 C2 1.399(7) . ? C7 C6 1.405(8) . ? C17 H17A 0.9800 . ? C17 H17B 0.9800 . ? C17 H17C 0.9800 . ? C2 C3 1.399(7) . ? C15 H15 0.9500 . ? C15 C14 1.389(7) . ? C11 C10 1.389(7) . ? C11 C12 1.500(7) . ? C10 H10 0.9500 . ? C8 H8A 0.9800 . ? C8 H8B 0.9800 . ? C8 H8C 0.9800 . ? C14 C13 1.491(8) . ? C4 H4 0.9500 . ? C4 C5 1.392(9) . ? C4 C3 1.402(9) . ? C12 H12A 0.9800 . ? C12 H12B 0.9800 . ? C12 H12C 0.9800 . ? C5 H5 0.9500 . ? C5 C6 1.373(8) . ? C6 H6 0.9500 . ? C3 H3 0.9500 . ? C13 H13A 0.9800 . ? C13 H13B 0.9800 . ? C13 H13C 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 S2 -1.6(4) 5_666 . . . ? Ru1 S1 C1 S2 82.3(3) . . . . ? Ru1 S1 C1 N1 170.2(4) 5_666 . . . ? Ru1 S1 C1 N1 -105.9(4) . . . . ? Ru1 O1 C9 C10 3.9(7) . . . . ? Ru1 O1 C9 C8 -175.8(3) . . . . ? Ru1 O4 C16 C17 176.7(3) . . . . ? Ru1 O4 C16 C15 -3.6(7) . . . . ? Ru1 O2 C11 C10 7.4(7) . . . . ? Ru1 O2 C11 C12 -171.2(3) . . . . ? Ru1 O3 C14 C15 4.1(7) . . . . ? Ru1 O3 C14 C13 -175.2(4) . . . . ? S2 C2 C3 C4 -179.5(5) . . . . ? O1 C9 C10 C11 -6.3(8) . . . . ? O4 C16 C15 C14 -6.7(9) . . . . ? O2 C11 C10 C9 -0.4(9) . . . . ? N1 C7 C2 S2 -0.8(6) . . . . ? N1 C7 C2 C3 178.0(6) . . . . ? N1 C7 C6 C5 -179.2(6) . . . . ? C16 C15 C14 O3 6.4(9) . . . . ? C16 C15 C14 C13 -174.3(5) . . . . ? C7 N1 C1 S1 -175.0(4) . . . . ? C7 N1 C1 S2 -2.5(6) . . . . ? C7 C2 C3 C4 2.0(10) . . . . ? C17 C16 C15 C14 173.0(5) . . . . ? C1 S2 C2 C7 -0.5(4) . . . . ? C1 S2 C2 C3 -179.1(6) . . . . ? C1 N1 C7 C2 2.1(7) . . . . ? C1 N1 C7 C6 176.4(6) . . . . ? C2 S2 C1 S1 173.7(4) . . . . ? C2 S2 C1 N1 1.8(5) . . . . ? C2 C7 C6 C5 -5.1(10) . . . . ? C8 C9 C10 C11 173.4(5) . . . . ? C4 C5 C6 C7 1.7(10) . . . . ? C12 C11 C10 C9 178.2(5) . . . . ? C5 C4 C3 C2 -5.6(10) . . . . ? C6 C7 C2 S2 -175.5(5) . . . . ? C6 C7 C2 C3 3.3(9) . . . . ? C3 C4 C5 C6 3.8(11) . . . . ?