#------------------------------------------------------------------------------ #$Date: 2021-11-05 02:01:28 +0200 (Fri, 05 Nov 2021) $ #$Revision: 270312 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/70/87/7708704.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_7708704 loop_ _publ_author_name 'Lahiri, Goutam Kumar' 'Bera, Sudip Kumar' _publ_section_title ; Structural and electronic forms of doubly oxido/Pz and triply oxido/(Pz)2 bridged mixed valent and isovalent diruthenium complexes (Pz=Pyrazolate) ; _journal_name_full 'Dalton Transactions' _journal_paper_doi 10.1039/D1DT03076K _journal_year 2021 _chemical_formula_moiety 'C25 H35 N2 O9 Ru2' _chemical_formula_sum 'C25 H35 N2 O9 Ru2' _chemical_formula_weight 709.69 _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 _atom_sites_solution_primary dual _audit_creation_date 2021-07-08 _audit_creation_method ; Olex2 1.3 (compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272) ; _audit_update_record ; 2021-07-25 deposited with the CCDC. 2021-11-04 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 104.800(2) _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 30.8051(7) _cell_length_b 8.1833(2) _cell_length_c 24.0310(6) _cell_measurement_reflns_used 6265 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 72.7590 _cell_measurement_theta_min 2.9570 _cell_volume 5856.9(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 1.3 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.3 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2018/3 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT 2014/4 (Sheldrick, 2014)' _diffrn_ambient_temperature 293(2) _diffrn_detector 'CCD plate' _diffrn_measured_fraction_theta_full 0.995 _diffrn_measured_fraction_theta_max 0.995 _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 -191.00 -11.00 1.00 4.00 -- -101.00 0.00-180.00 180 2 \w -122.00 2.00 1.00 4.00 -- -32.00 -72.00-144.00 124 3 \w -80.00 -17.00 1.00 4.00 -- -101.00 72.00 -72.00 63 4 \w -69.00 -23.00 1.00 4.00 -- -101.00 72.00-144.00 46 5 \w -90.00 -11.00 1.00 4.00 -- -101.00 43.00 72.00 79 6 \w -94.00 -42.00 1.00 4.00 -- -32.00 -72.00 108.00 52 7 \w -180.00-103.00 1.00 4.00 -- -101.00 -72.00 108.00 77 8 \w -53.00 -23.00 1.00 4.00 -- -101.00 72.00-180.00 30 9 \w -191.00-161.00 1.00 4.00 -- -101.00 -72.00 -36.00 30 10 \w -191.00 -29.00 1.00 4.00 -- -101.00 0.00 -36.00 162 11 \w -135.00 -70.00 1.00 4.00 -- -101.00 72.00-108.00 65 ; _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 -0.0493174000 _diffrn_orient_matrix_UB_12 -0.0564946000 _diffrn_orient_matrix_UB_13 -0.0165573000 _diffrn_orient_matrix_UB_21 0.0059159000 _diffrn_orient_matrix_UB_22 -0.0716927000 _diffrn_orient_matrix_UB_23 0.0607387000 _diffrn_orient_matrix_UB_31 -0.0144553000 _diffrn_orient_matrix_UB_32 0.1646172000 _diffrn_orient_matrix_UB_33 0.0208069000 _diffrn_radiation_monochromator graphite _diffrn_radiation_probe x-ray _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents 0.0899 _diffrn_reflns_av_unetI/netI 0.0743 _diffrn_reflns_Laue_measured_fraction_full 0.995 _diffrn_reflns_Laue_measured_fraction_max 0.995 _diffrn_reflns_limit_h_max 35 _diffrn_reflns_limit_h_min -36 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_k_min -7 _diffrn_reflns_limit_l_max 28 _diffrn_reflns_limit_l_min -28 _diffrn_reflns_number 17013 _diffrn_reflns_point_group_measured_fraction_full 0.995 _diffrn_reflns_point_group_measured_fraction_max 0.995 _diffrn_reflns_theta_full 64.994 _diffrn_reflns_theta_max 64.994 _diffrn_reflns_theta_min 2.967 _diffrn_source 'fine-focus sealed X-ray tube' _diffrn_source_type 'Enhance (Cu) X-ray Source' _exptl_absorpt_coefficient_mu 8.790 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.24736 _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 pinkish pink' _exptl_crystal_colour_lustre metallic _exptl_crystal_colour_modifier pinkish _exptl_crystal_colour_primary pink _exptl_crystal_density_diffrn 1.610 _exptl_crystal_description block _exptl_crystal_F_000 2872 _exptl_crystal_size_max 0.165 _exptl_crystal_size_mid 0.115 _exptl_crystal_size_min 0.083 _refine_diff_density_max 1.317 _refine_diff_density_min -0.881 _refine_diff_density_rms 0.178 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.050 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 353 _refine_ls_number_reflns 4962 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.050 _refine_ls_R_factor_all 0.0677 _refine_ls_R_factor_gt 0.0543 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0834P)^2^+11.1882P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1395 _refine_ls_wR_factor_ref 0.1535 _reflns_Friedel_coverage 0.000 _reflns_number_gt 4065 _reflns_number_total 4962 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d1dt03076k2.cif _cod_data_source_block 1c _cod_original_cell_volume 5856.9(2) _cod_database_code 7708704 _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 0.529 _shelx_estimated_absorpt_t_min 0.325 _reflns_odcompleteness_completeness 97.47 _reflns_odcompleteness_iscentric 1 _reflns_odcompleteness_theta 72.78 _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: C3(H3), C13(H13), C23(H23), C18(H18), C8(H8) 2.b Idealised Me refined as rotating group: C11(H11A,H11B,H11C), C6(H6A,H6B,H6C), C5(H5A,H5B,H5C), C21(H21A,H21B,H21C), C16(H16A,H16B,H16C), C10(H10A,H10B,H10C), C1(H1A,H1B,H1C), C15(H15A,H15B,H15C), C25(H25A,H25B,H25C), C20(H20A,H20B,H20C) ; _smtbx_masks_void_probe_radius 1.2 _smtbx_masks_void_truncation_radius 1.2 _shelx_res_file ; TITL gkl-sb-di-6_cu_a.res in C2/c gkl-sb-di-6_cu.res created by SHELXL-2018/3 at 21:49:00 on 08-Jul-2021 REM Old TITL GKL-SB-DI-6_Cu in C2/c REM SHELXT solution in C2/c REM R1 0.213, Rweak 0.010, Alpha 0.036, Orientation as input REM Formula found by SHELXT: C52 N3 O18 Ru4 CELL 1.54184 30.8051 8.1833 24.031 90 104.8 90 ZERR 8 0.0007 0.0002 0.0006 0 0.002 0 LATT 7 SYMM -X,+Y,0.5-Z SFAC C H N O Ru UNIT 200 280 16 72 16 L.S. 100 PLAN 6 SIZE 0.165 0.115 0.083 CONF BOND $H list 4 ABIN MORE -1 fmap 2 acta OMIT -3 130 OMIT -5 3 2 OMIT -5 1 2 OMIT -3 1 2 OMIT -2 0 10 OMIT -11 1 1 OMIT 12 0 0 OMIT -2 0 8 OMIT -9 1 1 OMIT -4 2 3 OMIT -6 2 1 OMIT -8 2 3 OMIT -5 3 3 OMIT -10 2 1 OMIT -8 2 2 OMIT -10 2 3 OMIT -1 1 4 OMIT 1 1 0 OMIT -4 0 2 OMIT 21 3 18 REM REM REM WGHT 0.083400 11.188201 FVAR 0.09922 RU1 5 0.592227 0.211552 0.401399 11.00000 0.02252 0.02097 = 0.02091 -0.00110 0.00052 0.00323 RU2 5 0.669581 0.322021 0.331344 11.00000 0.02465 0.02034 = 0.02213 0.00069 0.00107 0.00183 O9 4 0.697160 0.094112 0.339669 11.00000 0.02906 0.02444 = 0.02865 -0.00184 0.00560 0.00150 O4 4 0.563818 0.178384 0.469168 11.00000 0.03857 0.03408 = 0.01942 -0.00100 0.00678 0.00397 O8 4 0.727922 0.416616 0.321108 11.00000 0.03305 0.02249 = 0.03491 0.00578 0.00420 0.00422 O2 4 0.565406 0.437958 0.393180 11.00000 0.02912 0.02092 = 0.03204 -0.00095 0.00102 0.00230 O3 4 0.534478 0.104466 0.353505 11.00000 0.02497 0.02726 = 0.03365 -0.00454 0.00057 -0.00490 O1 4 0.616598 0.240880 0.340120 11.00000 0.02595 0.02593 = 0.01981 -0.00381 0.00238 0.00381 O6 4 0.647467 0.555924 0.324150 11.00000 0.02571 0.02440 = 0.03048 0.00358 0.00196 0.00257 O5 4 0.619078 -0.014155 0.415018 11.00000 0.02679 0.02036 = 0.03508 -0.00039 0.00510 0.00402 O7 4 0.652567 0.280924 0.244007 11.00000 0.03895 0.02893 = 0.02562 -0.00033 0.00583 0.00089 C22 1 0.668566 0.348745 0.503956 11.00000 0.02510 0.02833 = 0.02538 -0.00101 -0.00617 0.00712 C11 1 0.614737 0.794436 0.280848 11.00000 0.03910 0.03493 = 0.03627 0.01229 0.00764 0.01083 AFIX 137 H11A 2 0.587355 0.795278 0.292958 11.00000 -1.50000 H11B 2 0.609937 0.847849 0.244210 11.00000 -1.50000 H11C 2 0.637709 0.851045 0.308710 11.00000 -1.50000 AFIX 0 C19 1 0.734473 0.057703 0.330324 11.00000 0.02938 0.02953 = 0.02238 -0.00430 -0.00122 0.00648 C2 1 0.527394 0.468336 0.359096 11.00000 0.02865 0.03806 = 0.02764 0.00462 -0.00051 0.00401 N1 3 0.652380 0.310214 0.448164 11.00000 0.02535 0.02261 = 0.02181 -0.00189 0.00173 0.00525 C4 1 0.500554 0.189061 0.327307 11.00000 0.02825 0.03960 = 0.02546 -0.00135 0.00317 0.00159 C6 1 0.545928 0.064993 0.550036 11.00000 0.06633 0.06301 = 0.03777 -0.00086 0.01858 -0.00421 AFIX 137 H6A 2 0.564440 0.129473 0.580334 11.00000 -1.50000 H6B 2 0.542351 -0.042466 0.564265 11.00000 -1.50000 H6C 2 0.517033 0.115815 0.536846 11.00000 -1.50000 AFIX 0 C5 1 0.461682 0.088893 0.294051 11.00000 0.02529 0.04467 = 0.03392 -0.00432 0.00221 0.00043 AFIX 137 H5A 2 0.472467 0.005444 0.272891 11.00000 -1.50000 H5B 2 0.440971 0.158175 0.267766 11.00000 -1.50000 H5C 2 0.446761 0.039031 0.320240 11.00000 -1.50000 AFIX 0 C12 1 0.629117 0.621315 0.275643 11.00000 0.01727 0.03006 = 0.03528 0.00777 0.00315 -0.00169 C3 1 0.496662 0.359725 0.326772 11.00000 0.02000 0.03872 = 0.03228 0.00579 -0.00355 0.00800 AFIX 43 H3 2 0.470983 0.404177 0.302372 11.00000 -1.20000 AFIX 0 C21 1 0.643741 0.322685 0.548924 11.00000 0.03859 0.06441 = 0.02150 -0.00608 0.00010 -0.00562 AFIX 137 H21A 2 0.614042 0.367273 0.535959 11.00000 -1.50000 H21B 2 0.659355 0.376246 0.583849 11.00000 -1.50000 H21C 2 0.641832 0.207747 0.555937 11.00000 -1.50000 AFIX 0 C7 1 0.567937 0.052629 0.500633 11.00000 0.04545 0.03650 = 0.03446 -0.00022 0.00929 -0.00242 C9 1 0.615688 -0.112013 0.454511 11.00000 0.04148 0.02004 = 0.03511 0.00050 0.00079 0.00034 C16 1 0.802378 0.433998 0.311894 11.00000 0.03635 0.04456 = 0.04742 0.00752 0.00615 -0.00630 AFIX 137 H16A 2 0.792353 0.534416 0.292113 11.00000 -1.50000 H16B 2 0.819797 0.373660 0.290996 11.00000 -1.50000 H16C 2 0.820523 0.457673 0.349854 11.00000 -1.50000 AFIX 0 C13 1 0.621734 0.549893 0.222193 11.00000 0.02847 0.03464 = 0.03210 0.01207 -0.00194 -0.00176 AFIX 43 H13 2 0.607746 0.615444 0.191177 11.00000 -1.20000 AFIX 0 C17 1 0.762558 0.334588 0.316133 11.00000 0.03608 0.02892 = 0.02449 -0.00024 -0.00066 -0.00171 C23 1 0.710800 0.415812 0.511525 11.00000 0.04034 0.02450 = 0.02224 -0.00413 -0.00814 0.00789 AFIX 43 H23 2 0.729742 0.451631 0.545973 11.00000 -1.20000 AFIX 0 C10 1 0.640694 -0.271584 0.453905 11.00000 0.05672 0.02136 = 0.05844 0.00568 -0.00393 0.01295 AFIX 137 H10A 2 0.666449 -0.252588 0.439207 11.00000 -1.50000 H10B 2 0.621189 -0.349098 0.429776 11.00000 -1.50000 H10C 2 0.650256 -0.313977 0.492350 11.00000 -1.50000 AFIX 0 C1 1 0.515324 0.649045 0.355215 11.00000 0.03902 0.02794 = 0.06887 0.00791 0.01142 0.00591 AFIX 137 H1A 2 0.516007 0.689766 0.392893 11.00000 -1.50000 H1B 2 0.485754 0.663177 0.330376 11.00000 -1.50000 H1C 2 0.536596 0.708183 0.339925 11.00000 -1.50000 AFIX 0 C15 1 0.620827 0.333721 0.146561 11.00000 0.04184 0.04897 = 0.02907 0.00635 0.00343 -0.00574 AFIX 137 H15A 2 0.644040 0.366567 0.128803 11.00000 -1.50000 H15B 2 0.592926 0.383100 0.126589 11.00000 -1.50000 H15C 2 0.617832 0.216939 0.144806 11.00000 -1.50000 AFIX 0 C18 1 0.765435 0.162307 0.318079 11.00000 0.03226 0.03036 = 0.03263 -0.00076 0.00219 0.00726 AFIX 43 H18 2 0.790770 0.115555 0.310302 11.00000 -1.20000 AFIX 0 C14 1 0.632811 0.387625 0.208151 11.00000 0.02339 0.04754 = 0.03191 -0.00156 0.00525 -0.00623 C25 1 0.761132 0.485550 0.444457 11.00000 0.03836 0.04299 = 0.04124 0.00350 -0.00490 -0.00816 AFIX 137 H25A 2 0.780733 0.529732 0.478793 11.00000 -1.50000 H25B 2 0.753036 0.570049 0.415975 11.00000 -1.50000 H25C 2 0.776229 0.399096 0.429931 11.00000 -1.50000 AFIX 0 C24 1 0.719351 0.419228 0.458077 11.00000 0.03007 0.02558 = 0.03045 0.00298 -0.00265 0.00302 C20 1 0.745920 -0.123954 0.335754 11.00000 0.04980 0.02244 = 0.03723 -0.00049 -0.00260 0.01082 AFIX 137 H20A 2 0.768796 -0.142805 0.370647 11.00000 -1.50000 H20B 2 0.756622 -0.158015 0.303405 11.00000 -1.50000 H20C 2 0.719546 -0.185344 0.336625 11.00000 -1.50000 AFIX 0 C8 1 0.591819 -0.086994 0.494546 11.00000 0.07015 0.02733 = 0.03231 0.00724 0.01316 -0.00322 AFIX 43 H8 2 0.591576 -0.171886 0.520194 11.00000 -1.20000 AFIX 0 N2 3 0.684159 0.355613 0.419724 11.00000 0.02926 0.01954 = 0.02462 -0.00116 0.00174 0.00278 HKLF 4 REM gkl-sb-di-6_cu_a.res in C2/c REM wR2 = 0.1535, GooF = S = 1.050, Restrained GooF = 1.050 for all data REM R1 = 0.0543 for 4065 Fo > 4sig(Fo) and 0.0677 for all 4962 data REM 353 parameters refined using 0 restraints END WGHT 0.0834 11.1707 REM Highest difference peak 1.317, deepest hole -0.881, 1-sigma level 0.178 Q1 1 0.6047 0.2154 0.4483 11.00000 0.05 1.32 Q2 1 0.6796 0.3214 0.3779 11.00000 0.05 1.27 Q3 1 0.6550 0.3147 0.2816 11.00000 0.05 1.19 Q4 1 0.5846 0.2184 0.3565 11.00000 0.05 1.08 Q5 1 0.6052 0.3479 0.3869 11.00000 0.05 0.88 Q6 1 0.6058 0.0729 0.3877 11.00000 0.05 0.87 ; _shelx_res_checksum 79225 _shelx_hkl_file ; 0 0 -3 1.40 1.08 0 0 -4 1168.25 30.77 0 0 4 516.29 12.53 0 0 5 0.79 0.89 0 0 -5 2.02 1.74 0 0 6 2640.36 20.61 0 0 6 2692.58 32.98 0 0 7 1.35 0.53 0 0 7 1.73 0.59 0 0 8 1158.12 13.72 0 0 8 1116.27 19.24 0 0 -9 -0.48 1.23 0 0 9 0.64 0.39 0 0 9 1.33 0.66 0 0 -10 1.74 1.04 0 0 -11 -0.08 1.53 0 0 -12 1941.11 54.60 0 0 -13 0.49 2.00 0 0 -14 987.66 41.88 0 0 15 -1.80 2.53 0 0 15 6.10 5.52 0 0 -15 -2.09 3.04 0 0 15 0.68 2.55 0 0 16 565.51 39.43 0 0 16 545.61 39.60 0 0 16 558.87 42.52 0 0 -16 522.37 34.24 0 0 17 1.52 3.31 0 0 17 -2.44 4.40 0 0 -17 1.67 1.16 0 0 17 0.60 2.91 0 0 -18 630.67 42.06 0 0 18 684.80 51.00 0 0 18 794.56 50.97 0 0 18 766.23 48.36 0 0 19 -5.90 6.94 0 0 19 -3.19 5.44 0 0 20 78.84 18.71 0 0 20 100.29 18.98 0 0 21 2.31 5.36 0 0 21 -1.49 3.92 0 0 22 114.09 21.75 0 0 22 141.98 22.22 0 0 23 0.39 3.38 0 0 23 0.93 2.37 0 0 24 53.04 13.53 0 0 24 55.60 12.85 0 0 25 1.12 1.85 0 0 25 8.39 5.33 0 0 26 281.50 24.27 0 0 27 -0.02 1.87 0 0 -28 5.35 3.03 0 -2 0 1356.61 27.69 0 -2 1 367.67 15.10 0 -2 -1 351.45 13.37 0 -2 -2 100.94 6.87 0 -2 2 95.90 8.14 0 -2 -3 22.71 3.08 0 -2 3 -0.11 0.88 0 -2 -4 615.44 15.22 0 -2 4 624.76 22.05 0 -2 5 73.95 7.56 0 -2 -5 68.19 4.99 0 -2 6 75.20 7.93 0 -2 -6 67.90 5.00 0 -2 -7 819.08 17.88 0 -2 7 855.32 26.68 0 -2 -8 8.28 1.51 0 2 -8 7.79 3.20 0 -2 8 8.53 2.73 0 -2 9 21.12 4.43 0 2 -9 29.47 7.89 0 -2 10 1.63 1.09 0 2 -10 8.50 4.74 0 -2 11 362.47 18.83 0 2 -11 305.79 28.37 0 -2 12 333.86 18.51 0 2 -12 260.67 27.06 0 2 -13 17.25 7.64 0 -2 -13 18.75 6.56 0 -2 13 5.24 3.52 0 -2 13 9.01 4.25 0 2 13 15.32 7.06 0 -2 14 530.48 42.28 0 -2 -14 684.62 45.15 0 2 14 591.42 47.87 0 2 -14 691.62 45.04 0 -2 14 570.95 41.36 0 2 15 156.35 24.12 0 -2 -15 159.16 21.93 0 2 -15 170.46 22.22 0 -2 15 126.13 21.72 0 -2 15 172.64 22.67 0 -2 16 310.62 33.00 0 2 16 328.49 35.26 0 -2 16 302.07 31.61 0 2 -16 358.33 32.26 0 -2 -16 347.00 32.86 0 2 -17 2.33 2.23 0 -2 17 2.67 3.93 0 -2 -17 -2.46 4.07 0 -2 17 3.05 3.93 0 2 17 1.69 3.79 0 -2 18 96.34 18.69 0 -2 18 83.25 18.61 0 2 18 88.15 18.19 0 -2 19 171.56 24.94 0 -2 19 181.45 27.61 0 2 19 196.62 25.32 0 -2 20 54.61 15.68 0 -2 20 56.14 14.19 0 2 20 48.10 12.44 0 2 21 38.59 11.72 0 -2 21 29.81 11.27 0 -2 21 26.15 9.10 0 -2 22 5.17 1.69 0 2 22 4.15 3.59 0 -2 22 -0.26 3.78 0 -2 23 134.53 20.52 0 -2 23 133.29 23.02 0 -2 24 -2.30 4.66 0 2 -24 1.69 2.91 0 -2 24 4.36 2.32 0 2 -25 66.88 12.66 0 -2 25 65.25 12.94 0 2 -26 139.96 16.20 0 -2 26 162.00 18.74 0 2 27 10.98 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12 8.22 4.37 36 2 -11 4.30 2.72 -36 -2 11 10.27 4.93 -36 2 11 5.80 4.07 36 2 -10 5.72 3.18 -36 -2 10 1.33 2.27 -36 2 10 0.67 0.93 36 2 -9 25.84 5.68 -36 -2 9 20.43 6.82 -36 2 9 20.78 6.30 36 2 -8 -0.61 1.26 -36 2 8 -0.03 1.14 36 2 -7 9.66 2.92 -36 -2 7 11.21 4.26 -36 2 7 11.81 4.89 -36 2 6 98.59 13.37 -36 -2 6 113.53 16.11 36 2 -6 85.25 10.86 36 2 -5 2.26 0.98 -36 -2 5 1.39 2.00 -36 2 5 -1.20 1.68 36 2 -4 2.10 1.97 -36 -2 4 0.70 2.09 -36 2 4 4.79 3.31 36 2 -3 8.06 3.69 -36 -2 3 8.85 4.59 -36 2 3 11.02 4.07 -36 2 2 93.50 12.05 -36 -2 2 90.60 13.73 36 2 -2 89.71 11.16 -36 -2 1 11.33 4.62 36 2 -1 18.97 5.72 36 2 0 0.23 1.19 -36 -2 0 1.19 1.37 -37 1 13 18.27 5.88 -37 1 12 5.70 4.10 -37 1 11 18.29 5.96 -37 -1 10 13.02 4.55 -37 1 10 23.24 6.47 -37 -1 9 -1.86 3.26 -37 1 9 -0.66 2.42 -37 1 8 2.92 1.45 -37 1 7 70.63 10.97 -37 1 6 10.97 3.87 -37 1 5 0.77 1.25 -37 1 4 17.05 5.19 -37 1 3 160.71 15.32 TITL GKL-SB-DI-6_Cu in C2/c REM C2/c (#15 in standard setting) CELL 1.54184 30.805063 8.183272 24.031046 90.0000 104.8000 90.0000 ZERR 26.00 0.000717 0.000190 0.000570 0.0000 0.0024 0.0000 LATT 7 SYMM -x, y,-z+1/2 SFAC C H N O UNIT 286.00 260.00 26.00 26.00 TREF HKLF 4 END _computing_structure_solution 'SHELXT 2014/4 (Sheldrick, 2014)' ; _shelx_hkl_checksum 61007 _shelx_fab_file ; -36 0 6 -3.0126 0.4390 -36 0 8 -3.5473 -0.0281 -36 0 10 -3.8317 0.1550 -35 1 1 0.7333 0.6196 -35 1 2 -0.5106 0.9360 -35 1 3 -0.3702 0.7258 -35 1 4 -1.3849 0.4036 -35 1 5 -1.1294 0.5595 -35 1 6 -1.4458 0.2005 -35 1 7 -1.3714 0.1539 -35 1 8 -1.0123 0.2730 -35 1 9 -1.4372 -0.3109 -35 1 10 -0.9580 0.2777 -35 1 11 -1.6013 -0.4987 -35 1 12 -1.6397 0.0231 -35 1 13 -1.6604 -0.1522 -34 0 2 -0.9245 1.2316 -34 0 4 -2.5068 0.3548 -34 0 6 -3.2680 -0.2461 -34 0 8 -3.3861 -0.2254 -34 0 10 -3.4668 0.2153 -34 0 12 -3.7001 0.6212 -34 0 14 -3.7199 0.7110 -34 0 16 -3.0460 0.4929 -34 2 1 -0.5294 0.2734 -34 2 2 0.5450 -0.0644 -34 2 3 -2.7974 0.3132 -34 2 4 0.2639 -0.0231 -34 2 5 -3.9118 0.1740 -34 2 6 1.1129 0.2317 -34 2 7 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0.3337 0.2388 27 1 5 0.0074 -0.2746 27 1 6 -0.1177 0.0218 27 1 7 -1.0800 -0.2318 27 1 8 -1.8593 -0.1729 27 1 9 -2.0002 -0.2303 27 1 10 -2.8376 -0.1734 27 1 11 -1.6374 -0.3376 27 1 12 -1.7846 -0.0157 27 3 0 1.2647 -0.1042 27 3 1 5.0109 -0.4883 27 3 2 1.8104 -0.2488 27 3 3 3.6974 -0.4422 27 3 4 0.8231 -0.1680 27 3 5 1.9060 -0.2289 27 3 6 -0.6145 0.1101 27 3 7 0.1547 -0.1654 27 3 8 -1.2698 0.3304 27 3 9 -0.7344 -0.4064 27 3 10 -1.1894 0.2981 27 5 0 2.9842 0.3697 27 5 1 2.0964 0.0045 27 5 2 4.6873 0.0501 27 5 3 1.6819 -0.3125 27 5 4 5.2492 -0.1411 27 5 5 0.9023 -0.4041 27 5 6 4.7172 -0.0658 28 0 0 -1.4952 0.5143 28 0 2 -0.0517 0.4976 28 0 4 0.9654 0.3735 28 0 6 -0.2107 0.2114 28 0 8 -2.4369 0.1172 28 0 10 -2.9767 0.1443 28 2 0 0.1463 0.1352 28 2 1 2.1676 -0.4183 28 2 2 0.5397 0.2179 28 2 3 1.0216 -0.2374 28 2 4 0.3904 0.2830 28 2 5 -0.3434 0.0028 28 2 6 -0.7002 0.2755 28 2 7 -1.5488 -0.0141 28 2 8 -1.9400 0.1801 28 2 9 -1.8420 -0.3902 28 2 10 -2.3337 0.0408 28 4 0 3.8308 0.0433 28 4 1 3.7022 -0.3523 28 4 2 4.7152 -0.2280 28 4 3 2.3467 -0.5641 28 4 4 3.6945 -0.1750 28 4 5 0.7532 -0.5367 28 4 6 2.2591 0.1588 28 4 7 -0.3495 -0.4519 29 1 0 -0.4406 0.5521 29 1 1 0.2984 -0.0640 29 1 2 0.8313 0.5196 29 1 3 -0.5299 -0.0680 29 1 4 1.0793 0.4215 29 1 5 -1.5029 0.0181 29 1 6 -0.5911 0.2727 29 1 7 -2.1744 0.0802 29 1 8 -2.6051 0.1494 29 1 9 -1.9450 -0.0498 29 1 10 -2.7989 0.1187 29 3 0 2.3374 -0.0151 29 3 1 2.7574 -0.4542 29 3 2 2.4419 0.0137 29 3 3 0.7338 -0.2718 29 3 4 1.2708 0.2898 29 3 5 -0.7057 -0.0259 29 3 6 0.0230 0.5933 29 3 7 -1.1598 -0.1114 29 3 8 -0.4578 0.6184 29 5 0 4.2833 0.2382 29 5 1 1.1594 -0.1914 29 5 2 4.9978 -0.0583 30 0 0 -0.2535 0.5936 30 0 2 1.3757 0.3076 30 0 4 1.1088 0.1622 30 0 6 -1.2241 0.1704 30 0 8 -3.2045 0.2428 30 2 0 1.1166 0.3462 30 2 1 0.9382 -0.0235 30 2 2 1.6018 0.4920 30 2 3 -1.0530 0.2621 30 2 4 1.0159 0.6838 30 2 5 -2.1950 0.4835 30 2 6 -0.4454 0.7236 30 2 7 -2.2045 0.2702 30 2 8 -1.6179 0.5294 30 4 0 4.2490 0.0088 30 4 1 1.0228 -0.4021 30 4 2 4.0351 -0.0762 30 4 3 -0.0853 -0.4903 30 4 4 2.6242 0.1442 31 1 0 0.6953 0.2441 31 1 1 -0.3806 0.1657 31 1 2 1.7583 0.2162 31 1 3 -1.6457 0.2736 31 1 4 0.9879 0.3444 31 1 5 -2.3422 0.4487 31 1 6 -1.2043 0.4456 31 1 7 -2.1953 0.4504 31 3 0 2.5977 0.1800 31 3 1 0.3031 -0.0570 31 3 2 2.2265 0.4277 31 3 3 -1.3715 0.2518 31 3 4 1.0022 0.8253 31 3 5 -1.7212 0.4232 32 0 0 0.6842 -0.3703 32 0 2 1.6047 -0.5864 32 0 4 0.3212 -0.3742 32 0 6 -1.9946 0.0120 32 2 0 1.6218 0.2195 32 2 1 -0.6144 0.4517 32 2 2 1.8316 0.5640 32 2 3 -2.2168 0.8168 32 2 4 0.8915 0.9361 32 2 5 -2.3304 0.9339 33 1 0 1.0362 -0.7297 33 1 1 -1.2275 0.2213 33 1 2 1.4367 -0.4342 33 1 3 -2.0787 0.4624 33 1 4 0.1753 0.1058 33 3 0 1.8269 0.4050 34 0 0 0.5677 -1.7365 34 0 2 0.6616 -1.5090 34 2 0 1.2139 -0.0927 0 0 0 0.0 0.0 ; _shelx_fab_checksum 71420 _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 2.615 _oxdiff_exptl_absorpt_empirical_full_min 0.532 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 0.59223(2) 0.21155(6) 0.40140(2) 0.02238(17) Uani 1 1 d . . . . . Ru2 Ru 0.66958(2) 0.32202(6) 0.33134(2) 0.02327(17) Uani 1 1 d . . . . . O9 O 0.69716(14) 0.0941(5) 0.33967(18) 0.0277(10) Uani 1 1 d . . . . . O4 O 0.56382(16) 0.1784(6) 0.46917(18) 0.0308(10) Uani 1 1 d . . . . . O8 O 0.72792(15) 0.4166(5) 0.32111(19) 0.0310(10) Uani 1 1 d . . . . . O2 O 0.56541(14) 0.4380(5) 0.39318(18) 0.0286(10) Uani 1 1 d . . . . . O3 O 0.53448(14) 0.1045(5) 0.35351(19) 0.0299(10) Uani 1 1 d . . . . . O1 O 0.61660(14) 0.2409(5) 0.34012(17) 0.0245(9) Uani 1 1 d . . . . . O6 O 0.64747(14) 0.5559(5) 0.32415(18) 0.0278(9) Uani 1 1 d . . . . . O5 O 0.61908(14) -0.0142(5) 0.41502(18) 0.0279(9) Uani 1 1 d . . . . . O7 O 0.65257(16) 0.2809(5) 0.24401(19) 0.0316(10) Uani 1 1 d . . . . . C22 C 0.6686(2) 0.3487(8) 0.5040(3) 0.0286(14) Uani 1 1 d . . . . . C11 C 0.6147(3) 0.7944(9) 0.2808(3) 0.0371(17) Uani 1 1 d . . . . . H11A H 0.587355 0.795278 0.292958 0.056 Uiso 1 1 calc R U . . . H11B H 0.609937 0.847849 0.244210 0.056 Uiso 1 1 calc R U . . . H11C H 0.637709 0.851045 0.308710 0.056 Uiso 1 1 calc R U . . . C19 C 0.7345(2) 0.0577(8) 0.3303(3) 0.0285(14) Uani 1 1 d . . . . . C2 C 0.5274(2) 0.4683(9) 0.3591(3) 0.0329(15) Uani 1 1 d . . . . . N1 N 0.65238(17) 0.3102(6) 0.4482(2) 0.0240(11) Uani 1 1 d . . . . . C4 C 0.5006(2) 0.1891(9) 0.3273(3) 0.0318(15) Uani 1 1 d . . . . . C6 C 0.5459(3) 0.0650(12) 0.5500(3) 0.055(2) Uani 1 1 d . . . . . H6A H 0.564440 0.129473 0.580334 0.082 Uiso 1 1 calc R U . . . H6B H 0.542351 -0.042466 0.564265 0.082 Uiso 1 1 calc R U . . . H6C H 0.517033 0.115815 0.536846 0.082 Uiso 1 1 calc R U . . . C5 C 0.4617(2) 0.0889(9) 0.2941(3) 0.0356(16) Uani 1 1 d . . . . . H5A H 0.472467 0.005444 0.272891 0.053 Uiso 1 1 calc R U . . . H5B H 0.440971 0.158175 0.267766 0.053 Uiso 1 1 calc R U . . . H5C H 0.446761 0.039031 0.320240 0.053 Uiso 1 1 calc R U . . . C12 C 0.62912(19) 0.6213(8) 0.2756(3) 0.0282(14) Uani 1 1 d . . . . . C3 C 0.4967(2) 0.3597(9) 0.3268(3) 0.0322(15) Uani 1 1 d . . . . . H3 H 0.470983 0.404177 0.302372 0.039 Uiso 1 1 calc R U . . . C21 C 0.6437(3) 0.3227(11) 0.5489(3) 0.0429(19) Uani 1 1 d . . . . . H21A H 0.614042 0.367273 0.535959 0.064 Uiso 1 1 calc R U . . . H21B H 0.659355 0.376246 0.583849 0.064 Uiso 1 1 calc R U . . . H21C H 0.641832 0.207747 0.555937 0.064 Uiso 1 1 calc R U . . . C7 C 0.5679(3) 0.0526(9) 0.5006(3) 0.0390(17) Uani 1 1 d . . . . . C9 C 0.6157(2) -0.1120(8) 0.4545(3) 0.0338(15) Uani 1 1 d . . . . . C16 C 0.8024(3) 0.4340(10) 0.3119(3) 0.0436(18) Uani 1 1 d . . . . . H16A H 0.792353 0.534416 0.292113 0.065 Uiso 1 1 calc R U . . . H16B H 0.819797 0.373660 0.290996 0.065 Uiso 1 1 calc R U . . . H16C H 0.820523 0.457673 0.349854 0.065 Uiso 1 1 calc R U . . . C13 C 0.6217(2) 0.5499(9) 0.2222(3) 0.0335(15) Uani 1 1 d . . . . . H13 H 0.607746 0.615444 0.191177 0.040 Uiso 1 1 calc R U . . . C17 C 0.7626(2) 0.3346(8) 0.3161(3) 0.0314(15) Uani 1 1 d . . . . . C23 C 0.7108(2) 0.4158(8) 0.5115(3) 0.0320(15) Uani 1 1 d . . . . . H23 H 0.729742 0.451631 0.545973 0.038 Uiso 1 1 calc R U . . . C10 C 0.6407(3) -0.2716(9) 0.4539(4) 0.049(2) Uani 1 1 d . . . . . H10A H 0.666449 -0.252588 0.439207 0.073 Uiso 1 1 calc R U . . . H10B H 0.621189 -0.349098 0.429776 0.073 Uiso 1 1 calc R U . . . H10C H 0.650256 -0.313977 0.492350 0.073 Uiso 1 1 calc R U . . . C1 C 0.5153(3) 0.6490(9) 0.3552(4) 0.0457(19) Uani 1 1 d . . . . . H1A H 0.516007 0.689766 0.392893 0.069 Uiso 1 1 calc R U . . . H1B H 0.485754 0.663177 0.330376 0.069 Uiso 1 1 calc R U . . . H1C H 0.536596 0.708183 0.339925 0.069 Uiso 1 1 calc R U . . . C15 C 0.6208(3) 0.3337(10) 0.1466(3) 0.0410(17) Uani 1 1 d . . . . . H15A H 0.644040 0.366567 0.128803 0.061 Uiso 1 1 calc R U . . . H15B H 0.592926 0.383100 0.126589 0.061 Uiso 1 1 calc R U . . . H15C H 0.617832 0.216939 0.144806 0.061 Uiso 1 1 calc R U . . . C18 C 0.7654(2) 0.1623(8) 0.3181(3) 0.0329(15) Uani 1 1 d . . . . . H18 H 0.790770 0.115555 0.310302 0.039 Uiso 1 1 calc R U . . . C14 C 0.6328(2) 0.3876(9) 0.2082(3) 0.0346(16) Uani 1 1 d . . . . . C25 C 0.7611(3) 0.4855(10) 0.4445(3) 0.0436(18) Uani 1 1 d . . . . . H25A H 0.780733 0.529732 0.478793 0.065 Uiso 1 1 calc R U . . . H25B H 0.753036 0.570049 0.415975 0.065 Uiso 1 1 calc R U . . . H25C H 0.776229 0.399096 0.429931 0.065 Uiso 1 1 calc R U . . . C24 C 0.7194(2) 0.4192(8) 0.4581(3) 0.0306(14) Uani 1 1 d . . . . . C20 C 0.7459(3) -0.1240(8) 0.3358(3) 0.0390(17) Uani 1 1 d . . . . . H20A H 0.768796 -0.142805 0.370647 0.058 Uiso 1 1 calc R U . . . H20B H 0.756622 -0.158015 0.303405 0.058 Uiso 1 1 calc R U . . . H20C H 0.719546 -0.185344 0.336625 0.058 Uiso 1 1 calc R U . . . C8 C 0.5918(3) -0.0870(9) 0.4945(3) 0.0432(18) Uani 1 1 d . . . . . H8 H 0.591576 -0.171886 0.520194 0.052 Uiso 1 1 calc R U . . . N2 N 0.68416(17) 0.3556(6) 0.4197(2) 0.0254(11) Uani 1 1 d . . . . . 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 0.0225(3) 0.0210(3) 0.0209(3) -0.00110(17) 0.00052(19) 0.00323(18) Ru2 0.0247(3) 0.0203(3) 0.0221(3) 0.00069(17) 0.00107(19) 0.00183(18) O9 0.029(2) 0.024(2) 0.029(2) -0.0018(18) 0.0056(18) 0.0015(19) O4 0.039(3) 0.034(3) 0.019(2) -0.0010(19) 0.0068(19) 0.004(2) O8 0.033(2) 0.022(2) 0.035(2) 0.0058(19) 0.0042(19) 0.004(2) O2 0.029(2) 0.021(2) 0.032(2) -0.0009(18) 0.0010(19) 0.0023(18) O3 0.025(2) 0.027(2) 0.034(2) -0.0045(19) 0.0006(18) -0.0049(19) O1 0.026(2) 0.026(2) 0.020(2) -0.0038(17) 0.0024(17) 0.0038(18) O6 0.026(2) 0.024(2) 0.030(2) 0.0036(18) 0.0020(18) 0.0026(18) O5 0.027(2) 0.020(2) 0.035(2) -0.0004(19) 0.0051(18) 0.0040(18) O7 0.039(3) 0.029(3) 0.026(2) -0.0003(19) 0.006(2) 0.001(2) C22 0.025(3) 0.028(4) 0.025(3) -0.001(3) -0.006(2) 0.007(3) C11 0.039(4) 0.035(4) 0.036(4) 0.012(3) 0.008(3) 0.011(3) C19 0.029(3) 0.030(4) 0.022(3) -0.004(3) -0.001(3) 0.006(3) C2 0.029(3) 0.038(4) 0.028(3) 0.005(3) -0.001(3) 0.004(3) N1 0.025(3) 0.023(3) 0.022(3) -0.002(2) 0.002(2) 0.005(2) C4 0.028(3) 0.040(4) 0.025(3) -0.001(3) 0.003(3) 0.002(3) C6 0.066(6) 0.063(6) 0.038(4) -0.001(4) 0.019(4) -0.004(5) C5 0.025(3) 0.045(4) 0.034(4) -0.004(3) 0.002(3) 0.000(3) C12 0.017(3) 0.030(4) 0.035(4) 0.008(3) 0.003(3) -0.002(3) C3 0.020(3) 0.039(4) 0.032(3) 0.006(3) -0.004(3) 0.008(3) C21 0.039(4) 0.064(5) 0.021(3) -0.006(3) 0.000(3) -0.006(4) C7 0.045(4) 0.036(4) 0.034(4) 0.000(3) 0.009(3) -0.002(3) C9 0.041(4) 0.020(3) 0.035(4) 0.001(3) 0.001(3) 0.000(3) C16 0.036(4) 0.045(5) 0.047(4) 0.008(4) 0.006(3) -0.006(3) C13 0.028(3) 0.035(4) 0.032(4) 0.012(3) -0.002(3) -0.002(3) C17 0.036(4) 0.029(4) 0.024(3) 0.000(3) -0.001(3) -0.002(3) C23 0.040(4) 0.025(4) 0.022(3) -0.004(3) -0.008(3) 0.008(3) C10 0.057(5) 0.021(4) 0.058(5) 0.006(3) -0.004(4) 0.013(4) C1 0.039(4) 0.028(4) 0.069(5) 0.008(4) 0.011(4) 0.006(3) C15 0.042(4) 0.049(5) 0.029(4) 0.006(3) 0.003(3) -0.006(4) C18 0.032(4) 0.030(4) 0.033(4) -0.001(3) 0.002(3) 0.007(3) C14 0.023(3) 0.048(4) 0.032(4) -0.002(3) 0.005(3) -0.006(3) C25 0.038(4) 0.043(5) 0.041(4) 0.004(3) -0.005(3) -0.008(3) C24 0.030(3) 0.026(4) 0.030(3) 0.003(3) -0.003(3) 0.003(3) C20 0.050(4) 0.022(4) 0.037(4) 0.000(3) -0.003(3) 0.011(3) C8 0.070(5) 0.027(4) 0.032(4) 0.007(3) 0.013(4) -0.003(4) N2 0.029(3) 0.020(3) 0.025(3) -0.001(2) 0.002(2) 0.003(2) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 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' 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 O4 Ru1 N1 97.16(19) . . ? O2 Ru1 O4 87.26(18) . . ? O2 Ru1 O3 93.59(18) . . ? O2 Ru1 N1 88.99(18) . . ? O3 Ru1 O4 84.51(18) . . ? O3 Ru1 N1 176.99(19) . . ? O1 Ru1 O4 179.02(18) . . ? O1 Ru1 O2 92.45(18) . . ? O1 Ru1 O3 94.57(18) . . ? O1 Ru1 O5 90.87(18) . . ? O1 Ru1 N1 83.77(19) . . ? O5 Ru1 O4 89.45(18) . . ? O5 Ru1 O2 176.32(17) . . ? O5 Ru1 O3 87.75(18) . . ? O5 Ru1 N1 89.77(18) . . ? O9 Ru2 O7 86.66(17) . . ? O9 Ru2 N2 92.58(18) . . ? O8 Ru2 O9 90.06(17) . . ? O8 Ru2 O7 86.64(18) . . ? O8 Ru2 N2 96.13(19) . . ? O1 Ru2 O9 91.05(18) . . ? O1 Ru2 O8 178.86(18) . . ? O1 Ru2 O6 93.59(18) . . ? O1 Ru2 O7 93.22(18) . . ? O1 Ru2 N2 84.02(19) . . ? O6 Ru2 O9 175.20(17) . . ? O6 Ru2 O8 85.30(17) . . ? O6 Ru2 O7 94.30(17) . . ? O6 Ru2 N2 86.69(18) . . ? O7 Ru2 N2 177.1(2) . . ? C19 O9 Ru2 125.1(4) . . ? C7 O4 Ru1 125.7(5) . . ? C17 O8 Ru2 126.2(4) . . ? C2 O2 Ru1 122.0(4) . . ? C4 O3 Ru1 121.9(4) . . ? Ru2 O1 Ru1 134.7(2) . . ? C12 O6 Ru2 122.4(4) . . ? C9 O5 Ru1 126.3(4) . . ? C14 O7 Ru2 122.3(4) . . ? N1 C22 C21 124.2(6) . . ? N1 C22 C23 108.8(6) . . ? C23 C22 C21 127.0(6) . . ? H11A C11 H11B 109.5 . . ? H11A C11 H11C 109.5 . . ? H11B C11 H11C 109.5 . . ? C12 C11 H11A 109.5 . . ? C12 C11 H11B 109.5 . . ? C12 C11 H11C 109.5 . . ? O9 C19 C18 127.4(6) . . ? O9 C19 C20 114.6(6) . . ? C18 C19 C20 118.0(6) . . ? O2 C2 C3 128.5(7) . . ? O2 C2 C1 113.6(6) . . ? C3 C2 C1 117.9(6) . . ? C22 N1 Ru1 133.3(4) . . ? C22 N1 N2 107.6(5) . . ? N2 N1 Ru1 119.1(4) . . ? O3 C4 C5 114.0(6) . . ? O3 C4 C3 127.0(6) . . ? C3 C4 C5 119.0(6) . . ? H6A C6 H6B 109.5 . . ? H6A C6 H6C 109.5 . . ? H6B C6 H6C 109.5 . . ? C7 C6 H6A 109.5 . . ? C7 C6 H6B 109.5 . . ? C7 C6 H6C 109.5 . . ? C4 C5 H5A 109.5 . . ? C4 C5 H5B 109.5 . . ? C4 C5 H5C 109.5 . . ? H5A C5 H5B 109.5 . . ? H5A C5 H5C 109.5 . . ? H5B C5 H5C 109.5 . . ? O6 C12 C11 113.0(6) . . ? O6 C12 C13 127.1(6) . . ? C13 C12 C11 119.8(6) . . ? C2 C3 C4 126.2(6) . . ? C2 C3 H3 116.9 . . ? C4 C3 H3 116.9 . . ? C22 C21 H21A 109.5 . . ? C22 C21 H21B 109.5 . . ? C22 C21 H21C 109.5 . . ? H21A C21 H21B 109.5 . . ? H21A C21 H21C 109.5 . . ? H21B C21 H21C 109.5 . . ? O4 C7 C6 114.7(7) . . ? O4 C7 C8 125.6(7) . . ? C8 C7 C6 119.6(7) . . ? O5 C9 C10 113.4(7) . . ? O5 C9 C8 126.5(6) . . ? C8 C9 C10 120.1(7) . . ? H16A C16 H16B 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? C17 C16 H16A 109.5 . . ? C17 C16 H16B 109.5 . . ? C17 C16 H16C 109.5 . . ? C12 C13 H13 115.8 . . ? C12 C13 C14 128.4(6) . . ? C14 C13 H13 115.8 . . ? O8 C17 C16 115.8(6) . . ? O8 C17 C18 124.2(6) . . ? C18 C17 C16 119.9(7) . . ? C22 C23 H23 126.8 . . ? C24 C23 C22 106.5(6) . . ? C24 C23 H23 126.8 . . ? C9 C10 H10A 109.5 . . ? C9 C10 H10B 109.5 . . ? C9 C10 H10C 109.5 . . ? H10A C10 H10B 109.5 . . ? H10A C10 H10C 109.5 . . ? H10B C10 H10C 109.5 . . ? C2 C1 H1A 109.5 . . ? C2 C1 H1B 109.5 . . ? C2 C1 H1C 109.5 . . ? H1A C1 H1B 109.5 . . ? H1A C1 H1C 109.5 . . ? H1B C1 H1C 109.5 . . ? H15A C15 H15B 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? C14 C15 H15A 109.5 . . ? C14 C15 H15B 109.5 . . ? C14 C15 H15C 109.5 . . ? C19 C18 C17 126.2(7) . . ? C19 C18 H18 116.9 . . ? C17 C18 H18 116.9 . . ? O7 C14 C13 125.5(6) . . ? O7 C14 C15 115.0(7) . . ? C13 C14 C15 119.5(6) . . ? H25A C25 H25B 109.5 . . ? H25A C25 H25C 109.5 . . ? H25B C25 H25C 109.5 . . ? C24 C25 H25A 109.5 . . ? C24 C25 H25B 109.5 . . ? C24 C25 H25C 109.5 . . ? C23 C24 C25 126.0(6) . . ? N2 C24 C23 108.7(6) . . ? N2 C24 C25 125.3(6) . . ? C19 C20 H20A 109.5 . . ? C19 C20 H20B 109.5 . . ? C19 C20 H20C 109.5 . . ? H20A C20 H20B 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? C7 C8 H8 116.8 . . ? C9 C8 C7 126.3(7) . . ? C9 C8 H8 116.8 . . ? N1 N2 Ru2 118.4(4) . . ? C24 N2 Ru2 133.1(5) . . ? C24 N2 N1 108.4(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 O4 2.054(4) . ? Ru1 O2 2.018(4) . ? Ru1 O3 2.052(4) . ? Ru1 O1 1.832(4) . ? Ru1 O5 2.016(4) . ? Ru1 N1 2.070(5) . ? Ru2 O9 2.038(4) . ? Ru2 O8 2.029(5) . ? Ru2 O1 1.823(4) . ? Ru2 O6 2.024(4) . ? Ru2 O7 2.057(4) . ? Ru2 N2 2.074(5) . ? O9 C19 1.262(8) . ? O4 C7 1.264(9) . ? O8 C17 1.292(8) . ? O2 C2 1.270(8) . ? O3 C4 1.277(8) . ? O6 C12 1.276(7) . ? O5 C9 1.266(8) . ? O7 C14 1.268(8) . ? C22 N1 1.343(8) . ? C22 C21 1.490(10) . ? C22 C23 1.381(10) . ? C11 H11A 0.9600 . ? C11 H11B 0.9600 . ? C11 H11C 0.9600 . ? C11 C12 1.499(10) . ? C19 C18 1.368(10) . ? C19 C20 1.526(10) . ? C2 C3 1.383(10) . ? C2 C1 1.522(10) . ? N1 N2 1.380(8) . ? C4 C5 1.502(10) . ? C4 C3 1.402(10) . ? C6 H6A 0.9600 . ? C6 H6B 0.9600 . ? C6 H6C 0.9600 . ? C6 C7 1.513(10) . ? C5 H5A 0.9600 . ? C5 H5B 0.9600 . ? C5 H5C 0.9600 . ? C12 C13 1.376(10) . ? C3 H3 0.9300 . ? C21 H21A 0.9600 . ? C21 H21B 0.9600 . ? C21 H21C 0.9600 . ? C7 C8 1.387(11) . ? C9 C10 1.518(10) . ? C9 C8 1.367(11) . ? C16 H16A 0.9600 . ? C16 H16B 0.9600 . ? C16 H16C 0.9600 . ? C16 C17 1.497(10) . ? C13 H13 0.9300 . ? C13 C14 1.433(10) . ? C17 C18 1.413(10) . ? C23 H23 0.9300 . ? C23 C24 1.376(10) . ? C10 H10A 0.9600 . ? C10 H10B 0.9600 . ? C10 H10C 0.9600 . ? C1 H1A 0.9600 . ? C1 H1B 0.9600 . ? C1 H1C 0.9600 . ? C15 H15A 0.9600 . ? C15 H15B 0.9600 . ? C15 H15C 0.9600 . ? C15 C14 1.497(10) . ? C18 H18 0.9300 . ? C25 H25A 0.9600 . ? C25 H25B 0.9600 . ? C25 H25C 0.9600 . ? C25 C24 1.508(10) . ? C24 N2 1.336(8) . ? C20 H20A 0.9600 . ? C20 H20B 0.9600 . ? C20 H20C 0.9600 . ? C8 H8 0.9300 . ? 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 O4 C7 C6 176.2(5) . . . . ? Ru1 O4 C7 C8 -1.1(11) . . . . ? Ru1 O2 C2 C3 6.1(10) . . . . ? Ru1 O2 C2 C1 -174.6(5) . . . . ? Ru1 O3 C4 C5 179.4(4) . . . . ? Ru1 O3 C4 C3 -0.4(10) . . . . ? Ru1 O5 C9 C10 -178.7(5) . . . . ? Ru1 O5 C9 C8 2.6(10) . . . . ? Ru1 N1 N2 Ru2 0.0(5) . . . . ? Ru1 N1 N2 C24 178.5(4) . . . . ? Ru2 O9 C19 C18 6.3(9) . . . . ? Ru2 O9 C19 C20 -176.0(4) . . . . ? Ru2 O8 C17 C16 -177.1(4) . . . . ? Ru2 O8 C17 C18 -1.1(9) . . . . ? Ru2 O6 C12 C11 179.1(4) . . . . ? Ru2 O6 C12 C13 -0.7(9) . . . . ? Ru2 O7 C14 C13 3.2(9) . . . . ? Ru2 O7 C14 C15 -176.9(4) . . . . ? O9 Ru2 O1 Ru1 92.8(3) . . . . ? O9 C19 C18 C17 3.2(11) . . . . ? O4 C7 C8 C9 1.4(13) . . . . ? O8 C17 C18 C19 -6.1(11) . . . . ? O2 Ru1 O1 Ru2 88.4(3) . . . . ? O2 C2 C3 C4 3.3(12) . . . . ? O3 Ru1 O1 Ru2 -177.8(3) . . . . ? O3 C4 C3 C2 -6.6(12) . . . . ? O6 Ru2 O1 Ru1 -86.0(3) . . . . ? O6 C12 C13 C14 -0.3(11) . . . . ? O5 Ru1 O1 Ru2 -90.0(3) . . . . ? O5 C9 C8 C7 -2.2(13) . . . . ? O7 Ru2 O1 Ru1 179.5(3) . . . . ? C22 N1 N2 Ru2 -177.8(4) . . . . ? C22 N1 N2 C24 0.7(7) . . . . ? C22 C23 C24 C25 178.6(7) . . . . ? C22 C23 C24 N2 -0.6(7) . . . . ? C11 C12 C13 C14 -180.0(7) . . . . ? N1 Ru1 O1 Ru2 -0.3(3) . . . . ? N1 C22 C23 C24 1.0(7) . . . . ? C6 C7 C8 C9 -175.7(8) . . . . ? C5 C4 C3 C2 173.6(7) . . . . ? C12 C13 C14 O7 -1.3(11) . . . . ? C12 C13 C14 C15 178.8(7) . . . . ? C21 C22 N1 Ru1 1.1(10) . . . . ? C21 C22 N1 N2 178.5(6) . . . . ? C21 C22 C23 C24 -178.5(7) . . . . ? C16 C17 C18 C19 169.7(7) . . . . ? C23 C22 N1 Ru1 -178.4(4) . . . . ? C23 C22 N1 N2 -1.0(7) . . . . ? C23 C24 N2 Ru2 178.1(4) . . . . ? C23 C24 N2 N1 0.0(7) . . . . ? C10 C9 C8 C7 179.2(8) . . . . ? C1 C2 C3 C4 -175.9(7) . . . . ? C25 C24 N2 Ru2 -1.1(10) . . . . ? C25 C24 N2 N1 -179.3(6) . . . . ? C20 C19 C18 C17 -174.4(6) . . . . ? N2 Ru2 O1 Ru1 0.3(3) . . . . ? 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 0.000 0.000 0.000 74.3 10.9 ? 2 0.000 0.000 0.500 74.3 10.9 ? 3 0.500 0.500 0.500 74.3 10.9 ? 4 0.500 0.500 1.000 74.3 10.9 ?