#------------------------------------------------------------------------------ #$Date: 2021-10-06 18:39:44 +0300 (Wed, 06 Oct 2021) $ #$Revision: 269721 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/70/79/7707944.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_7707944 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 'C18 H22 N O5 Ru S2' _chemical_formula_sum 'C18 H22 N O5 Ru S2' _chemical_formula_weight 497.55 _space_group_crystal_system orthorhombic _space_group_IT_number 19 _space_group_name_Hall 'P 2ac 2ab' _space_group_name_H-M_alt 'P 21 21 21' _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 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 8.1204(5) _cell_length_b 14.6197(12) _cell_length_c 22.6698(14) _cell_measurement_reflns_used 2717 _cell_measurement_temperature 150(2) _cell_measurement_theta_max 70.3540 _cell_measurement_theta_min 3.5820 _cell_volume 2691.3(3) _computing_cell_refinement 'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)' _computing_data_collection 'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)' _computing_data_reduction 'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)' _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 2014/4 (Sheldrick, 2014)' _diffrn_ambient_temperature 150(2) _diffrn_detector 'CCD plate' _diffrn_measured_fraction_theta_full 0.996 _diffrn_measured_fraction_theta_max 0.996 _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 -135.00 -33.00 1.00 8.00 -- -101.00 72.00 36.00 102 2 \w -66.00 54.00 1.00 8.00 -- -32.00 72.00-180.00 120 3 \w -87.00 -11.00 1.00 8.00 -- -101.00 72.00 108.00 76 4 \w -156.00 -86.00 1.00 8.00 -- -101.00 -72.00-108.00 70 5 \w -89.00 -59.00 1.00 8.00 -- -32.00 0.00-108.00 30 6 \w -97.00 -67.00 1.00 8.00 -- -101.00 72.00-180.00 30 7 \w -162.00 -29.00 1.00 8.00 -- -101.00 0.00 108.00 133 8 \w -135.00 -68.00 1.00 8.00 -- -101.00 72.00-108.00 67 9 \w -97.00 10.00 1.00 8.00 -- -32.00 0.00-180.00 107 10 \w -189.00 -84.00 1.00 8.00 -- -101.00 -72.00-180.00 105 11 \w -189.00 -84.00 1.00 8.00 -- -101.00 -72.00-180.00 105 12 \w -189.00 -84.00 1.00 8.00 -- -101.00 -72.00-180.00 105 13 \w -189.00 -84.00 1.00 8.00 -- -101.00 -72.00-180.00 105 14 \w -189.00 -84.00 1.00 8.00 -- -101.00 -72.00-180.00 105 ; _diffrn_measurement_device 'abstract diffractometer' _diffrn_measurement_device_type 'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 0.1818153000 _diffrn_orient_matrix_UB_12 -0.0192587000 _diffrn_orient_matrix_UB_13 0.0150344000 _diffrn_orient_matrix_UB_21 0.0534263000 _diffrn_orient_matrix_UB_22 0.0479632000 _diffrn_orient_matrix_UB_23 -0.0573837000 _diffrn_orient_matrix_UB_31 0.0103739000 _diffrn_orient_matrix_UB_32 0.0917499000 _diffrn_orient_matrix_UB_33 0.0331933000 _diffrn_radiation_monochromator graphite _diffrn_radiation_probe x-ray _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents 0.1600 _diffrn_reflns_av_unetI/netI 0.1191 _diffrn_reflns_Laue_measured_fraction_full 0.996 _diffrn_reflns_Laue_measured_fraction_max 0.996 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_h_min -7 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_number 22713 _diffrn_reflns_point_group_measured_fraction_full 0.996 _diffrn_reflns_point_group_measured_fraction_max 0.996 _diffrn_reflns_theta_full 64.983 _diffrn_reflns_theta_max 64.983 _diffrn_reflns_theta_min 3.900 _diffrn_source 'fine-focus sealed X-ray tube' _diffrn_source_type 'Enhance (Cu) X-ray Source' _exptl_absorpt_coefficient_mu 6.356 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.40038 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour 'metallic dark red' _exptl_crystal_colour_lustre metallic _exptl_crystal_colour_modifier dark _exptl_crystal_colour_primary red _exptl_crystal_density_diffrn 1.228 _exptl_crystal_description block _exptl_crystal_F_000 1012 _exptl_crystal_size_max 0.89 _exptl_crystal_size_mid 0.67 _exptl_crystal_size_min 0.52 _refine_diff_density_max 1.407 _refine_diff_density_min -1.374 _refine_diff_density_rms 0.144 _refine_ls_abs_structure_details ; Flack x determined using 1047 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; _refine_ls_abs_structure_Flack 0.01(3) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.007 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 250 _refine_ls_number_reflns 4569 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.007 _refine_ls_R_factor_all 0.0954 _refine_ls_R_factor_gt 0.0718 _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^)+(0.1080P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1744 _refine_ls_wR_factor_ref 0.1955 _reflns_Friedel_coverage 0.749 _reflns_Friedel_fraction_full 0.997 _reflns_Friedel_fraction_max 0.997 _reflns_number_gt 3480 _reflns_number_total 4569 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d1dt02211c2.cif _cod_data_source_block 1 _cod_depositor_comments 'Adding full bibliography for 7707944--7707946.cif.' _cod_database_code 7707944 _shelx_shelxl_version_number 2018/3 _chemical_oxdiff_formula C40H40S4N3O4Ru2 _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 0.137 _shelx_estimated_absorpt_t_min 0.070 _reflns_odcompleteness_completeness 98.31 _reflns_odcompleteness_iscentric 1 _reflns_odcompleteness_theta 72.91 _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, All O(H) groups 2.a Aromatic/amide H refined with riding coordinates: C3(H3), C4(H4), C5(H5A), C10(H10), C6(H6), C15(H15) 2.b Idealised Me refined as rotating group: C12(H12A,H12B,H12C), C17(H17A,H17B,H17C), C8(H8A,H8B,H8C), C18(H18A,H18B, H18C), C13(H13A,H13B,H13C) 2.c Idealised tetrahedral OH refined as rotating group: O5(H5) ; _smtbx_masks_void_probe_radius 1.2 _smtbx_masks_void_truncation_radius 1.2 _shelx_res_file ; TITL gkl-sp-ls-ss-acac-red_cu_a.res in P2(1)2(1)2(1) gkl-sp-ls-ss-acac-red_cu.res created by SHELXL-2018/3 at 09:27:36 on 14-Apr-2021 REM Old TITL GKL-SP-LS-SS-ACAC-RED_Cu in P2(1)2(1)2(1) REM SHELXT solution in P2(1)2(1)2(1) REM R1 0.167, Rweak 0.023, Alpha 0.010, Orientation as input REM Flack x = 0.066 ( 0.057 ) from Parsons' quotients REM Formula found by SHELXT: C17 N O6 S2 Ru CELL 1.54184 8.1204 14.6197 22.6698 90 90 90 ZERR 4 0.0005 0.0012 0.0014 0 0 0 LATT -1 SYMM 0.5-X,-Y,0.5+Z SYMM -X,0.5+Y,0.5-Z SYMM 0.5+X,0.5-Y,-Z SFAC C H N O Ru S UNIT 72 88 4 20 4 8 L.S. 4 PLAN 16 SIZE 0.52 0.67 0.89 TEMP -123(2) CONF BOND $H list 4 MORE -1 ABIN fmap 2 acta OMIT -3 130 OMIT 0 3 1 OMIT 0 2 5 OMIT 0 3 3 OMIT 0 4 0 OMIT -3 1 2 OMIT 3 1 0 OMIT 1 4 0 OMIT 1 3 1 OMIT 0 1 3 OMIT 0 2 0 OMIT 0 1 1 OMIT -1 3 1 OMIT 1 13 16 OMIT 0 4 4 REM REM REM WGHT 0.108000 FVAR 0.34505 RU1 5 0.587757 0.549639 0.726309 11.00000 0.03069 0.03966 = 0.04276 -0.00198 0.00232 0.00095 S1 6 0.474406 0.411136 0.746714 11.00000 0.04139 0.04233 = 0.04185 0.00122 0.00076 -0.00384 S2 6 0.377670 0.410929 0.614718 11.00000 0.05308 0.05245 = 0.04235 0.00155 0.00066 -0.00746 O1 4 0.395298 0.594910 0.678953 11.00000 0.03448 0.05077 = 0.04915 -0.00447 0.00676 -0.00945 O3 4 0.688483 0.510258 0.649027 11.00000 0.03648 0.04197 = 0.05439 -0.00414 0.00454 0.01359 O5 4 0.701284 0.678949 0.714285 11.00000 0.02979 0.04528 = 0.05545 -0.00413 -0.00010 -0.00061 AFIX 147 H5 2 0.774668 0.638838 0.710694 11.00000 -1.50000 AFIX 0 O4 4 0.789428 0.509413 0.772864 11.00000 0.03102 0.04185 = 0.04923 -0.00167 -0.00420 -0.00513 O2 4 0.499748 0.599557 0.803651 11.00000 0.03129 0.05588 = 0.04623 -0.00525 -0.00232 0.00922 N1 3 0.307906 0.285534 0.690461 11.00000 0.04754 0.03756 = 0.03984 -0.00454 -0.00334 0.01330 C7 1 0.241056 0.255003 0.635870 11.00000 0.03701 0.03859 = 0.04285 0.00614 0.00925 -0.00203 C3 1 0.209169 0.296899 0.532669 11.00000 0.04355 0.06823 = 0.03672 -0.00419 -0.00628 0.00471 AFIX 43 H3 2 0.224931 0.339220 0.501374 11.00000 -1.20000 AFIX 0 C2 1 0.266438 0.315967 0.590162 11.00000 0.03513 0.04416 = 0.04133 0.00219 0.00434 0.00171 C9 1 0.267410 0.636460 0.702205 11.00000 0.03083 0.03833 = 0.05779 0.00545 0.00012 -0.01294 C4 1 0.130063 0.215304 0.523486 11.00000 0.03560 0.05435 = 0.04866 -0.00787 -0.00860 -0.00823 AFIX 43 H4 2 0.092098 0.199737 0.485140 11.00000 -1.20000 AFIX 0 C1 1 0.377994 0.362392 0.686177 11.00000 0.02742 0.02493 = 0.05467 -0.00067 -0.00499 -0.00208 C14 1 0.817325 0.462368 0.645933 11.00000 0.05218 0.04331 = 0.05712 -0.02347 0.00318 -0.01040 C12 1 0.322022 0.681253 0.866510 11.00000 0.04950 0.09615 = 0.07248 -0.02097 -0.00301 0.01693 AFIX 137 H12A 2 0.272383 0.632449 0.890216 11.00000 -1.50000 H12B 2 0.242448 0.731044 0.861485 11.00000 -1.50000 H12C 2 0.420357 0.704527 0.886580 11.00000 -1.50000 AFIX 0 C17 1 1.024277 0.428940 0.795388 11.00000 0.04385 0.06898 = 0.08337 0.02634 -0.00620 0.01038 AFIX 137 H17A 2 1.007261 0.461309 0.832749 11.00000 -1.50000 H17B 2 1.134686 0.442499 0.780282 11.00000 -1.50000 H17C 2 1.013488 0.362936 0.801868 11.00000 -1.50000 AFIX 0 C11 1 0.369746 0.643761 0.806621 11.00000 0.05263 0.05639 = 0.04681 0.00028 0.00206 -0.01461 C8 1 0.136470 0.660099 0.659446 11.00000 0.02872 0.07445 = 0.08229 -0.02670 -0.00836 0.01253 AFIX 137 H8A 2 0.176640 0.707671 0.632604 11.00000 -1.50000 H8B 2 0.039595 0.682701 0.680710 11.00000 -1.50000 H8C 2 0.106457 0.605581 0.636707 11.00000 -1.50000 AFIX 0 C5 1 0.105942 0.156778 0.569088 11.00000 0.03486 0.07660 = 0.05658 -0.02122 0.00124 -0.01145 AFIX 43 H5A 2 0.050707 0.100739 0.561432 11.00000 -1.20000 AFIX 0 C16 1 0.900343 0.459060 0.752277 11.00000 0.03152 0.04674 = 0.06530 0.00784 0.00357 -0.00082 C18 1 0.685542 0.728479 0.660109 11.00000 0.07131 0.06706 = 0.03952 -0.00120 0.01203 -0.00439 AFIX 137 H18A 2 0.693349 0.685905 0.626835 11.00000 -1.50000 H18B 2 0.773896 0.773933 0.657302 11.00000 -1.50000 H18C 2 0.578603 0.759507 0.659099 11.00000 -1.50000 AFIX 0 C13 1 0.862996 0.431302 0.582967 11.00000 0.04604 0.08356 = 0.05283 -0.01451 0.00560 0.01862 AFIX 137 H13A 2 0.763638 0.429810 0.558448 11.00000 -1.50000 H13B 2 0.911884 0.370062 0.584504 11.00000 -1.50000 H13C 2 0.942471 0.474307 0.565961 11.00000 -1.50000 AFIX 0 C10 1 0.253980 0.660342 0.761669 11.00000 0.03612 0.06492 = 0.05502 -0.02252 0.00530 0.00831 AFIX 43 H10 2 0.155968 0.691152 0.773014 11.00000 -1.20000 AFIX 0 C6 1 0.157244 0.174214 0.625940 11.00000 0.03814 0.04358 = 0.06341 -0.00057 0.00264 -0.01064 AFIX 43 H6 2 0.135829 0.132351 0.657059 11.00000 -1.20000 AFIX 0 C15 1 0.911593 0.432577 0.694451 11.00000 0.04215 0.06796 = 0.05956 0.01084 0.00631 0.03122 AFIX 43 H15 2 0.993812 0.388275 0.685938 11.00000 -1.20000 AFIX 0 HKLF 4 REM gkl-sp-ls-ss-acac-red_cu_a.res in P2(1)2(1)2(1) REM wR2 = 0.1955, GooF = S = 1.007, Restrained GooF = 1.007 for all data REM R1 = 0.0718 for 3480 Fo > 4sig(Fo) and 0.0954 for all 4569 data REM 250 parameters refined using 0 restraints END WGHT 0.1080 0.0000 REM Highest difference peak 1.407, deepest hole -1.374, 1-sigma level 0.144 Q1 1 0.5068 0.4856 0.7291 11.00000 0.05 0.99 Q2 1 0.6638 0.6159 0.7266 11.00000 0.05 0.98 Q3 1 0.5128 0.6149 0.7298 11.00000 0.05 0.79 Q4 1 0.5841 0.3486 0.7279 11.00000 0.05 0.66 Q5 1 0.5674 0.4665 0.7503 11.00000 0.05 0.65 Q6 1 0.6679 0.4840 0.7306 11.00000 0.05 0.59 Q7 1 0.5711 0.6258 0.6917 11.00000 0.05 0.55 Q8 1 0.6000 0.5480 0.7673 11.00000 0.05 0.54 Q9 1 0.1086 0.4029 0.5232 11.00000 0.05 0.53 Q10 1 0.7122 0.6861 0.7518 11.00000 0.05 0.52 Q11 1 0.2395 0.5492 0.7279 11.00000 0.05 0.52 Q12 1 0.5790 0.6233 0.7617 11.00000 0.05 0.49 Q13 1 0.4661 0.4450 0.7964 11.00000 0.05 0.49 Q14 1 0.5954 0.7218 0.7435 11.00000 0.05 0.46 Q15 1 0.5816 0.4408 0.8013 11.00000 0.05 0.44 Q16 1 0.4830 0.4138 0.7021 11.00000 0.05 0.43 ; _shelx_res_checksum 53322 _shelx_fab_file ; -9 -5 -4 -3.0129 1.2011 -9 -5 -3 0.8947 -2.3032 -9 -5 -2 -3.7695 -0.8171 -9 -5 -1 0.9321 -1.2403 -9 -4 -6 1.0232 -1.2190 -9 -4 -5 -1.0021 -3.1082 -9 -4 -4 1.1366 1.6464 -9 -4 -3 -0.4657 -3.2911 -9 -4 -2 0.4720 1.3969 -9 -4 -1 0.6995 -0.4114 -9 -3 -7 0.2787 -1.0463 -9 -3 -6 1.9330 -0.3474 -9 -3 -5 -0.8208 -2.5419 -9 -3 -4 2.5751 -1.4413 -9 -3 -3 -1.0963 -2.3878 -9 -3 -2 -0.7030 -2.3044 -9 -3 -1 -1.9990 -1.2185 -9 -2 -8 1.2082 -0.0810 -9 -2 -7 -0.3067 -0.0705 -9 -2 -6 3.3774 -0.5345 -9 -2 -5 0.8509 1.1526 -9 -2 -4 3.7476 1.4372 -9 -2 -3 3.3279 1.3783 -9 -2 -2 2.5622 0.2649 -9 -2 -1 6.3313 0.8696 -9 -1 -8 0.1410 -1.0282 -9 -1 -7 -0.5118 1.9160 -9 -1 -6 0.7827 -1.9102 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0.0629 0.2818 6 3 14 1.7064 -0.0798 6 3 15 1.0891 1.3882 6 3 16 0.3821 -0.2749 6 3 17 0.0350 0.4307 6 3 18 -2.0973 1.4981 6 3 19 -2.0702 0.3282 6 3 20 -0.6952 1.7306 6 4 0 3.1879 1.1522 6 4 1 -1.2544 2.3554 6 4 2 0.5337 3.9129 6 4 3 -1.6879 1.7845 6 4 4 -0.3948 2.4922 6 4 5 -0.0598 -1.2968 6 4 6 0.3414 -0.9648 6 4 7 0.4139 -0.9148 6 4 8 -0.5649 -0.7958 6 4 9 -0.5957 -1.1734 6 4 10 1.0023 0.8997 6 4 11 -0.7768 -3.1421 6 4 12 0.7732 -2.0824 6 4 13 0.3480 -2.5579 6 4 14 -2.3783 -3.3268 6 4 15 0.4413 -1.4573 6 4 16 -2.1659 -0.5898 6 4 17 -0.9180 -1.0535 6 4 18 -1.2900 -1.7418 6 4 19 -2.8134 -1.6874 6 5 0 -0.7063 0.6572 6 5 1 -1.5060 4.8198 6 5 2 -1.9570 1.7063 6 5 3 -3.5039 0.0859 6 5 4 -1.9101 2.1247 6 5 5 -2.4812 -1.4053 6 5 6 0.6846 3.1062 6 5 7 -0.6913 -0.1133 6 5 8 3.1215 0.2170 6 5 9 -2.4116 1.2551 6 5 10 2.5877 -3.3117 6 5 11 -1.3310 1.0881 6 5 12 0.2531 -1.3784 6 5 13 2.5386 -0.9341 6 5 14 0.8327 -0.0446 6 5 15 2.1852 -1.2382 6 5 16 0.4380 -1.1024 6 5 17 0.0812 -0.2043 6 5 18 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17 1.3922 2.3164 7 4 0 2.3211 1.2260 7 4 1 2.0501 -0.5460 7 4 2 1.0335 -0.7191 7 4 3 0.6297 -1.6786 7 4 4 0.0405 -2.4314 7 4 5 -0.6287 -0.7089 7 4 6 0.3791 -1.4428 7 4 7 0.3304 0.7476 7 4 8 1.3344 -0.0907 7 4 9 1.4349 -0.2701 7 4 10 1.3265 1.0665 7 4 11 -0.2722 -0.3214 7 4 12 0.6360 4.2945 7 4 13 -1.2201 -1.6994 7 4 14 0.7507 6.1864 7 4 15 0.0106 -2.6422 7 4 16 -0.1132 2.4455 7 4 17 -0.4146 0.0334 7 5 0 0.1171 0.4293 7 5 1 -1.3840 -0.1978 7 5 2 -0.8092 0.7997 7 5 3 0.7100 -0.0455 7 5 4 0.9579 -0.1280 7 5 5 2.5880 0.3367 7 5 6 1.0038 -0.5389 7 5 7 0.9484 -0.0741 7 5 8 0.3595 1.0353 7 5 9 -0.0070 1.1722 7 5 10 0.7928 1.5594 7 5 11 -0.6064 1.9550 7 5 12 1.7943 -0.5861 7 5 13 -2.6963 0.4487 7 5 14 1.9719 -0.6088 7 5 15 -0.4315 0.1792 7 5 16 0.7970 1.3189 7 6 0 1.9990 -1.3293 7 6 1 -0.4887 -1.1694 7 6 2 2.6227 -1.3052 7 6 3 1.1647 -0.6657 7 6 4 0.7401 0.0802 7 6 5 -0.0592 1.8093 7 6 6 0.3981 1.1074 7 6 7 -2.0452 1.6158 7 6 8 0.4330 0.7739 7 6 9 -2.5856 -0.6863 7 6 10 -2.4613 2.2520 7 6 11 -2.4305 -0.5352 7 6 12 -3.4885 2.6950 7 6 13 -1.2794 0.2730 7 6 14 -1.4703 2.5382 7 6 15 -1.2061 -0.1477 7 7 0 1.2457 -3.4230 7 7 1 -3.0018 -0.3884 7 7 2 1.7515 -0.5406 7 7 3 0.1806 0.1040 7 7 4 0.2118 0.4818 7 7 5 1.5787 1.6748 7 7 6 -1.7265 -2.3546 7 7 7 1.1984 1.3081 7 7 8 0.2235 -2.4526 7 7 9 -0.1254 -0.8539 7 7 10 2.0787 -1.7484 7 7 11 -1.6404 -3.5020 7 7 12 0.5196 -2.6796 7 7 13 -1.9600 -3.3818 7 7 14 0.5007 -2.0536 7 8 0 0.9941 -9.6056 7 8 1 3.6403 -1.5644 7 8 2 2.6174 -5.2767 7 8 3 3.2738 -2.5682 7 8 4 -1.2891 1.0850 7 8 5 2.5214 -2.1195 7 8 6 -2.5739 3.1412 7 8 7 1.5014 -0.5718 7 8 8 -1.0879 1.8174 7 8 9 0.8282 1.7091 7 8 10 -0.6268 0.6759 7 8 11 2.0357 0.5744 7 8 12 0.5420 -0.7079 7 8 13 2.5616 -1.2078 7 9 0 1.5352 4.7559 7 9 2 5.8644 5.2547 7 9 3 2.1257 -0.2234 7 9 4 4.0912 2.7145 7 9 5 -0.4321 -1.1967 7 9 6 0.3720 -1.0355 7 9 7 -0.4267 -1.4289 7 9 8 -1.8810 -0.6713 7 9 9 -0.6183 -3.1319 7 9 10 -1.6102 0.6808 7 9 11 -1.1447 -3.0773 7 10 0 -0.1296 -1.5156 7 10 1 -5.0401 1.3514 7 10 2 -1.2937 0.9559 7 10 3 -1.7124 2.4353 7 10 4 -1.9792 2.4514 7 10 5 2.5136 1.2768 7 10 6 -0.3270 1.8556 7 10 7 1.7934 0.5984 7 10 8 1.9408 0.9024 7 10 9 -0.0798 1.0764 7 11 0 1.2966 -0.8515 7 11 1 0.4185 -1.3917 7 11 2 1.9248 -0.3870 7 11 3 -0.9633 -2.7915 7 11 4 0.0651 0.9391 7 11 5 -1.0148 -0.4617 7 11 6 -1.2300 1.0189 8 0 0 -3.2933 -0.2487 8 0 1 0.3345 5.3970 8 0 2 -3.5614 0.0753 8 0 3 0.3969 5.7393 8 0 4 -3.8771 0.4448 8 0 5 0.0007 3.2131 8 0 6 -2.5910 0.1456 8 0 7 -0.2820 2.5548 8 0 8 -0.7695 -0.2841 8 0 9 -0.1354 2.2038 8 0 10 -0.8701 -0.0920 8 0 11 -0.0398 0.3879 8 0 12 -2.9080 0.3078 8 0 13 -0.0619 1.3082 8 0 14 -4.0120 0.1394 8 1 0 -2.8026 0.6998 8 1 1 0.2483 -3.8726 8 1 2 -3.1644 2.4049 8 1 3 -1.3522 -4.2746 8 1 4 -2.6341 1.9907 8 1 5 -0.8241 -2.4380 8 1 6 -1.5796 0.0478 8 1 7 1.3713 0.1861 8 1 8 -1.0527 -0.9948 8 1 9 0.6330 0.4062 8 1 10 0.2863 -1.1022 8 1 11 0.2757 -1.1058 8 1 12 0.8067 -1.6426 8 1 13 1.3574 -2.8534 8 1 14 -0.7207 -3.2663 8 2 0 3.9219 0.5098 8 2 1 -1.3780 -0.9274 8 2 2 2.2784 -0.0816 8 2 3 -1.7385 -1.2747 8 2 4 -0.2888 -0.1645 8 2 5 0.7649 -1.9816 8 2 6 -1.7750 2.0887 8 2 7 0.8007 -0.9645 8 2 8 -1.3595 1.6878 8 2 9 -1.0414 0.2773 8 2 10 -0.6782 -0.3867 8 2 11 -1.2034 0.6316 8 2 12 -0.6624 -0.0232 8 2 13 -0.0593 1.7247 8 2 14 -0.0141 1.0105 8 3 0 -1.2637 1.7863 8 3 1 -0.0514 3.3408 8 3 2 -0.7371 0.9377 8 3 3 -0.5367 -1.5100 8 3 4 1.1453 0.4498 8 3 5 -1.5978 -2.8656 8 3 6 1.0242 -0.0977 8 3 7 -1.3764 -0.3881 8 3 8 -0.4184 -1.1715 8 3 9 1.3228 -0.1634 8 3 10 0.8047 -1.0329 8 3 11 3.6101 -2.0794 8 3 12 0.9304 -0.9432 8 3 13 2.7528 -2.5827 8 4 0 -1.2470 0.5274 8 4 1 -0.8587 -1.9961 8 4 2 -0.8575 -1.2050 8 4 3 -0.3374 -0.8730 8 4 4 0.1656 -1.2939 8 4 5 1.9846 -0.1524 8 4 6 -1.0014 -0.6969 8 4 7 1.0117 -1.8725 8 4 8 -1.1141 -0.5522 8 4 9 -1.9450 -1.6774 8 4 10 0.9827 1.2961 8 4 11 -2.3640 0.7813 8 5 0 -0.7933 2.3722 8 5 1 0.6370 0.2487 8 5 2 -0.0918 2.2312 8 5 3 0.5870 -1.3044 8 5 4 -0.2007 2.8328 8 5 5 -1.8314 -1.4170 8 5 6 -0.8329 1.2486 8 5 7 -2.1484 -0.3505 8 5 8 0.6883 -2.7932 8 5 9 -0.1693 0.6285 8 5 10 1.4007 -4.4755 8 5 11 -0.4179 0.6129 8 5 12 -0.1466 -2.2558 8 6 0 0.9373 0.1644 8 6 1 0.0329 0.3600 8 6 2 0.5631 0.6546 8 6 3 0.0104 1.7289 8 6 4 0.1148 0.0891 8 6 5 0.2626 -0.1658 8 6 6 -1.2132 -3.1171 8 6 7 1.2590 -2.2041 8 6 8 -1.6329 -3.5360 8 6 9 2.0362 -0.2654 8 6 10 -0.5650 -1.0421 8 6 11 1.0592 1.0251 8 7 0 0.4058 1.9497 8 7 1 -0.4286 -1.9363 8 7 2 -0.1480 2.7041 8 7 3 -2.1733 -0.2987 8 7 4 -0.9619 1.3917 8 7 5 -1.8032 0.3135 8 7 6 0.1359 -0.5934 8 7 7 1.7297 -0.2074 8 7 8 1.3103 -1.1594 8 7 9 1.5342 -0.6953 8 8 0 4.4465 -0.3644 8 8 1 0.3287 2.7923 8 8 2 1.7090 -0.0065 8 8 3 1.5149 2.8271 8 8 4 -1.3302 -0.6321 8 8 5 2.1246 0.5843 8 8 6 -1.3733 -0.1064 8 8 7 1.1315 0.4820 8 9 0 -0.6852 0.8410 8 9 1 -0.3835 2.3387 8 9 2 -1.6098 2.9391 8 9 3 -1.3798 0.6289 8 9 4 -1.5705 2.3572 9 0 1 0.2545 0.7846 9 0 2 1.3623 -0.7064 9 0 3 0.2585 0.0878 9 0 4 -0.7176 -0.4047 9 0 5 -0.0838 -1.2015 9 0 6 -2.4698 0.0046 9 0 7 -0.0795 -0.3818 9 0 8 -2.7198 0.0486 9 1 0 -2.3975 -3.0590 9 1 1 0.0892 0.1181 9 1 2 -2.6990 -0.9267 9 1 3 -1.4922 -0.4490 9 1 4 -0.0735 1.4890 9 1 5 -0.9416 -1.6784 9 1 6 0.7827 1.9102 9 1 7 -0.5118 -1.9160 9 1 8 0.1410 1.0282 9 2 0 -0.1814 2.6967 9 2 1 6.3313 -0.8696 9 2 2 2.5622 -0.2649 9 2 3 3.3279 -1.3783 9 2 4 3.7476 -1.4372 9 2 5 0.8509 -1.1526 9 2 6 3.3774 0.5345 9 2 7 -0.3067 0.0705 9 2 8 1.2082 0.0810 9 3 0 -1.3070 3.0460 9 3 1 -1.9990 1.2185 9 3 2 -0.7030 2.3044 9 3 3 -1.0963 2.3878 9 3 4 2.5751 1.4413 9 3 5 -0.8208 2.5419 9 3 6 1.9330 0.3474 9 3 7 0.2787 1.0463 9 4 0 -0.4852 0.2511 9 4 1 0.6995 0.4114 9 4 2 0.4720 -1.3969 9 4 3 -0.4657 3.2911 9 4 4 1.1366 -1.6464 9 4 5 -1.0021 3.1082 9 4 6 1.0232 1.2190 9 5 0 0.2008 2.4939 9 5 1 0.9321 1.2403 9 5 2 -3.7695 0.8171 9 5 3 0.8947 2.3032 9 5 4 -3.0129 -1.2011 0 0 0 0.0 0.0 ; _shelx_fab_checksum 48326 _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 1.744 _oxdiff_exptl_absorpt_empirical_full_min 0.610 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -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 0.58776(12) 0.54964(7) 0.72631(4) 0.0377(3) Uani 1 1 d . . . . . S1 S 0.4744(4) 0.4111(3) 0.74671(14) 0.0419(8) Uani 1 1 d . . . . . S2 S 0.3777(5) 0.4109(3) 0.61472(15) 0.0493(9) Uani 1 1 d . . . . . O1 O 0.3953(12) 0.5949(7) 0.6790(4) 0.045(2) Uani 1 1 d . . . . . O3 O 0.6885(12) 0.5103(7) 0.6490(4) 0.044(2) Uani 1 1 d . . . . . O5 O 0.7013(11) 0.6789(7) 0.7143(4) 0.044(2) Uani 1 1 d . . . . . H5 H 0.774668 0.638838 0.710694 0.065 Uiso 1 1 calc GR . . . . O4 O 0.7894(10) 0.5094(6) 0.7729(4) 0.041(2) Uani 1 1 d . . . . . O2 O 0.4997(11) 0.5996(7) 0.8037(4) 0.044(2) Uani 1 1 d . . . . . N1 N 0.3079(16) 0.2855(8) 0.6905(5) 0.042(3) Uani 1 1 d . . . . . C7 C 0.2411(17) 0.2550(10) 0.6359(6) 0.039(3) Uani 1 1 d . . . . . C3 C 0.2092(19) 0.2969(12) 0.5327(6) 0.050(4) Uani 1 1 d . . . . . H3 H 0.224931 0.339220 0.501374 0.059 Uiso 1 1 calc R . . . . C2 C 0.2664(17) 0.3160(10) 0.5902(6) 0.040(3) Uani 1 1 d . . . . . C9 C 0.2674(17) 0.6365(10) 0.7022(7) 0.042(3) Uani 1 1 d . . . . . C4 C 0.1301(17) 0.2153(11) 0.5235(6) 0.046(4) Uani 1 1 d . . . . . H4 H 0.092098 0.199737 0.485140 0.055 Uiso 1 1 calc R . . . . C1 C 0.3780(15) 0.3624(9) 0.6862(6) 0.036(3) Uani 1 1 d . . . . . C14 C 0.8173(19) 0.4624(11) 0.6459(7) 0.051(4) Uani 1 1 d . . . . . C12 C 0.322(2) 0.6813(17) 0.8665(8) 0.073(6) Uani 1 1 d . . . . . H12A H 0.272383 0.632449 0.890216 0.109 Uiso 1 1 calc GR . . . . H12B H 0.242448 0.731044 0.861485 0.109 Uiso 1 1 calc GR . . . . H12C H 0.420357 0.704527 0.886580 0.109 Uiso 1 1 calc GR . . . . C17 C 1.0243(19) 0.4289(13) 0.7954(8) 0.065(5) Uani 1 1 d . . . . . H17A H 1.007261 0.461309 0.832749 0.098 Uiso 1 1 calc GR . . . . H17B H 1.134686 0.442499 0.780282 0.098 Uiso 1 1 calc GR . . . . H17C H 1.013488 0.362936 0.801868 0.098 Uiso 1 1 calc GR . . . . C11 C 0.3697(19) 0.6438(12) 0.8066(7) 0.052(4) Uani 1 1 d . . . . . C8 C 0.1365(17) 0.6601(14) 0.6594(8) 0.062(5) Uani 1 1 d . . . . . H8A H 0.176640 0.707671 0.632604 0.093 Uiso 1 1 calc GR . . . . H8B H 0.039595 0.682701 0.680710 0.093 Uiso 1 1 calc GR . . . . H8C H 0.106457 0.605581 0.636707 0.093 Uiso 1 1 calc GR . . . . C5 C 0.1059(18) 0.1568(13) 0.5691(6) 0.056(4) Uani 1 1 d . . . . . H5A H 0.050707 0.100739 0.561432 0.067 Uiso 1 1 calc R . . . . C16 C 0.9003(17) 0.4591(11) 0.7523(7) 0.048(3) Uani 1 1 d . . . . . C18 C 0.686(2) 0.7285(13) 0.6601(6) 0.059(4) Uani 1 1 d . . . . . H18A H 0.693349 0.685905 0.626835 0.089 Uiso 1 1 calc GR . . . . H18B H 0.773896 0.773933 0.657302 0.089 Uiso 1 1 calc GR . . . . H18C H 0.578603 0.759507 0.659099 0.089 Uiso 1 1 calc GR . . . . C13 C 0.8630(19) 0.4313(14) 0.5830(6) 0.061(5) Uani 1 1 d . . . . . H13A H 0.763638 0.429810 0.558448 0.091 Uiso 1 1 calc GR . . . . H13B H 0.911884 0.370062 0.584504 0.091 Uiso 1 1 calc GR . . . . H13C H 0.942471 0.474307 0.565961 0.091 Uiso 1 1 calc GR . . . . C10 C 0.2540(18) 0.6603(12) 0.7617(6) 0.052(4) Uani 1 1 d . . . . . H10 H 0.155968 0.691152 0.773014 0.062 Uiso 1 1 calc R . . . . C6 C 0.1572(18) 0.1742(11) 0.6259(7) 0.048(4) Uani 1 1 d . . . . . H6 H 0.135829 0.132351 0.657059 0.058 Uiso 1 1 calc R . . . . C15 C 0.9116(19) 0.4326(12) 0.6945(6) 0.057(4) Uani 1 1 d . . . . . H15 H 0.993812 0.388275 0.685938 0.068 Uiso 1 1 calc R . . . . 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 0.0307(4) 0.0397(6) 0.0428(5) -0.0020(5) 0.0023(4) 0.0009(5) S1 0.0414(16) 0.0423(19) 0.0418(15) 0.0012(16) 0.0008(13) -0.0038(15) S2 0.053(2) 0.052(2) 0.0423(17) 0.0016(17) 0.0007(15) -0.0075(18) O1 0.034(5) 0.051(6) 0.049(5) -0.004(5) 0.007(4) -0.009(5) O3 0.036(5) 0.042(6) 0.054(5) -0.004(5) 0.005(4) 0.014(4) O5 0.030(4) 0.045(6) 0.055(6) -0.004(5) 0.000(4) -0.001(4) O4 0.031(4) 0.042(5) 0.049(5) -0.002(5) -0.004(4) -0.005(4) O2 0.031(5) 0.056(7) 0.046(5) -0.005(5) -0.002(4) 0.009(5) N1 0.048(7) 0.038(7) 0.040(6) -0.005(5) -0.003(5) 0.013(6) C7 0.037(7) 0.039(8) 0.043(7) 0.006(7) 0.009(6) -0.002(6) C3 0.044(8) 0.068(11) 0.037(7) -0.004(7) -0.006(6) 0.005(8) C2 0.035(7) 0.044(8) 0.041(7) 0.002(6) 0.004(6) 0.002(6) C9 0.031(7) 0.038(8) 0.058(8) 0.005(7) 0.000(6) -0.013(6) C4 0.036(8) 0.054(10) 0.049(8) -0.008(7) -0.009(6) -0.008(7) C1 0.027(6) 0.025(7) 0.055(7) -0.001(6) -0.005(5) -0.002(5) C14 0.052(8) 0.043(9) 0.057(8) -0.023(8) 0.003(7) -0.010(8) C12 0.050(10) 0.096(16) 0.072(11) -0.021(11) -0.003(9) 0.017(10) C17 0.044(8) 0.069(13) 0.083(11) 0.026(10) -0.006(8) 0.010(8) C11 0.053(9) 0.056(10) 0.047(8) 0.000(8) 0.002(7) -0.015(8) C8 0.029(7) 0.074(12) 0.082(11) -0.027(10) -0.008(7) 0.013(7) C5 0.035(7) 0.077(11) 0.057(8) -0.021(9) 0.001(7) -0.011(8) C16 0.032(6) 0.047(8) 0.065(8) 0.008(7) 0.004(6) -0.001(8) C18 0.071(11) 0.067(12) 0.040(8) -0.001(8) 0.012(8) -0.004(10) C13 0.046(8) 0.084(14) 0.053(8) -0.015(9) 0.006(6) 0.019(8) C10 0.036(7) 0.065(10) 0.055(9) -0.023(8) 0.005(6) 0.008(7) C6 0.038(7) 0.044(9) 0.063(9) -0.001(8) 0.003(7) -0.011(7) C15 0.042(7) 0.068(11) 0.060(9) 0.011(8) 0.006(7) 0.031(9) 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' Ru Ru 0.0552 3.2960 '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' 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 O1 Ru1 S1 95.0(3) . . ? O1 Ru1 O3 86.9(4) . . ? O1 Ru1 O5 88.6(4) . . ? O1 Ru1 O4 177.1(4) . . ? O1 Ru1 O2 94.0(4) . . ? O3 Ru1 S1 95.0(3) . . ? O3 Ru1 O5 88.1(4) . . ? O3 Ru1 O4 92.4(4) . . ? O3 Ru1 O2 174.8(4) . . ? O5 Ru1 S1 175.4(3) . . ? O4 Ru1 S1 87.9(3) . . ? O4 Ru1 O5 88.5(4) . . ? O2 Ru1 S1 90.1(3) . . ? O2 Ru1 O5 86.8(4) . . ? O2 Ru1 O4 86.5(4) . . ? C1 S1 Ru1 112.8(5) . . ? C2 S2 C1 88.5(6) . . ? C9 O1 Ru1 123.6(8) . . ? C14 O3 Ru1 122.9(10) . . ? Ru1 O5 H5 72.5 . . ? C18 O5 Ru1 121.5(9) . . ? C18 O5 H5 109.5 . . ? C16 O4 Ru1 123.7(10) . . ? C11 O2 Ru1 122.3(9) . . ? C1 N1 C7 112.6(12) . . ? C2 C7 N1 113.1(13) . . ? C6 C7 N1 126.7(13) . . ? C6 C7 C2 120.2(14) . . ? C2 C3 H3 121.1 . . ? C4 C3 H3 121.1 . . ? C4 C3 C2 117.8(14) . . ? C7 C2 S2 110.5(11) . . ? C7 C2 C3 121.0(14) . . ? C3 C2 S2 128.4(12) . . ? O1 C9 C8 114.4(13) . . ? O1 C9 C10 124.4(13) . . ? C10 C9 C8 121.2(14) . . ? C3 C4 H4 120.0 . . ? C5 C4 C3 120.1(13) . . ? C5 C4 H4 120.0 . . ? S1 C1 S2 124.1(8) . . ? N1 C1 S1 120.6(11) . . ? N1 C1 S2 115.3(10) . . ? O3 C14 C13 114.5(14) . . ? O3 C14 C15 125.4(13) . . ? C15 C14 C13 120.0(14) . . ? H12A C12 H12B 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? C11 C12 H12A 109.5 . . ? C11 C12 H12B 109.5 . . ? C11 C12 H12C 109.5 . . ? H17A C17 H17B 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? C16 C17 H17A 109.5 . . ? C16 C17 H17B 109.5 . . ? C16 C17 H17C 109.5 . . ? O2 C11 C12 117.1(14) . . ? O2 C11 C10 128.3(14) . . ? C10 C11 C12 114.6(15) . . ? 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 . . ? C4 C5 H5A 118.2 . . ? C4 C5 C6 123.5(16) . . ? C6 C5 H5A 118.2 . . ? O4 C16 C17 114.9(14) . . ? O4 C16 C15 124.8(14) . . ? C15 C16 C17 120.4(14) . . ? O5 C18 H18A 109.5 . . ? O5 C18 H18B 109.5 . . ? O5 C18 H18C 109.5 . . ? H18A C18 H18B 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? 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 . . ? C9 C10 C11 127.1(14) . . ? C9 C10 H10 116.4 . . ? C11 C10 H10 116.4 . . ? C7 C6 H6 121.3 . . ? C5 C6 C7 117.3(15) . . ? C5 C6 H6 121.3 . . ? C14 C15 H15 115.7 . . ? C16 C15 C14 128.6(14) . . ? C16 C15 H15 115.7 . . ? 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 S1 2.272(4) . ? Ru1 O1 2.008(10) . ? Ru1 O3 2.017(9) . ? Ru1 O5 2.121(10) . ? Ru1 O4 2.035(9) . ? Ru1 O2 2.029(9) . ? S1 C1 1.733(13) . ? S2 C2 1.747(15) . ? S2 C1 1.769(14) . ? O1 C9 1.314(17) . ? O3 C14 1.261(18) . ? O5 H5 0.8400 . ? O5 C18 1.431(19) . ? O4 C16 1.253(18) . ? O2 C11 1.240(18) . ? N1 C7 1.423(18) . ? N1 C1 1.263(17) . ? C7 C2 1.38(2) . ? C7 C6 1.38(2) . ? C3 H3 0.9500 . ? C3 C2 1.412(19) . ? C3 C4 1.37(2) . ? C9 C8 1.48(2) . ? C9 C10 1.40(2) . ? C4 H4 0.9500 . ? C4 C5 1.36(2) . ? C14 C13 1.54(2) . ? C14 C15 1.41(2) . ? C12 H12A 0.9800 . ? C12 H12B 0.9800 . ? C12 H12C 0.9800 . ? C12 C11 1.51(2) . ? C17 H17A 0.9800 . ? C17 H17B 0.9800 . ? C17 H17C 0.9800 . ? C17 C16 1.47(2) . ? C11 C10 1.41(2) . ? C8 H8A 0.9800 . ? C8 H8B 0.9800 . ? C8 H8C 0.9800 . ? C5 H5A 0.9500 . ? C5 C6 1.38(2) . ? C16 C15 1.37(2) . ? C18 H18A 0.9800 . ? C18 H18B 0.9800 . ? C18 H18C 0.9800 . ? C13 H13A 0.9800 . ? C13 H13B 0.9800 . ? C13 H13C 0.9800 . ? C10 H10 0.9500 . ? C6 H6 0.9500 . ? C15 H15 0.9500 . ? 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 3.7(10) . . . . ? Ru1 S1 C1 N1 -179.5(10) . . . . ? Ru1 O1 C9 C8 -177.3(11) . . . . ? Ru1 O1 C9 C10 5(2) . . . . ? Ru1 O3 C14 C13 173.8(10) . . . . ? Ru1 O3 C14 C15 -2(2) . . . . ? Ru1 O4 C16 C17 -172.7(10) . . . . ? Ru1 O4 C16 C15 8(2) . . . . ? Ru1 O2 C11 C12 -177.0(13) . . . . ? Ru1 O2 C11 C10 7(2) . . . . ? O1 C9 C10 C11 -1(3) . . . . ? O3 C14 C15 C16 -11(3) . . . . ? O4 C16 C15 C14 8(3) . . . . ? O2 C11 C10 C9 -6(3) . . . . ? N1 C7 C2 S2 1.2(15) . . . . ? N1 C7 C2 C3 179.7(13) . . . . ? N1 C7 C6 C5 -178.5(14) . . . . ? C7 N1 C1 S1 -177.8(9) . . . . ? C7 N1 C1 S2 -0.8(15) . . . . ? C3 C4 C5 C6 0(2) . . . . ? C2 S2 C1 S1 178.1(9) . . . . ? C2 S2 C1 N1 1.2(11) . . . . ? C2 C7 C6 C5 2(2) . . . . ? C2 C3 C4 C5 1(2) . . . . ? C4 C3 C2 S2 177.2(11) . . . . ? C4 C3 C2 C7 -1(2) . . . . ? C4 C5 C6 C7 -2(2) . . . . ? C1 S2 C2 C7 -1.3(11) . . . . ? C1 S2 C2 C3 -179.7(14) . . . . ? C1 N1 C7 C2 -0.3(17) . . . . ? C1 N1 C7 C6 -180.0(14) . . . . ? C12 C11 C10 C9 177.8(18) . . . . ? C17 C16 C15 C14 -172.0(17) . . . . ? C8 C9 C10 C11 -178.8(17) . . . . ? C13 C14 C15 C16 173.3(17) . . . . ? C6 C7 C2 S2 -179.1(11) . . . . ? C6 C7 C2 C3 -1(2) . . . . ? loop_ _smtbx_masks_void_nr _smtbx_masks_void_average_x _smtbx_masks_void_average_y _smtbx_masks_void_average_z _smtbx_masks_void_volume _smtbx_masks_void_count_electrons _smtbx_masks_void_content 1 -0.999 0.250 0.000 418.0 91.5 ? 2 -0.729 -0.250 0.500 418.0 90.7 ?