#------------------------------------------------------------------------------ #$Date: 2023-12-01 16:40:29 +0200 (Fri, 01 Dec 2023) $ #$Revision: 287934 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/70/87/7708700.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_7708700 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 'C27 H33 N2 O9 Ru2' _chemical_formula_sum 'C27 H33 N2 O9 Ru2' _chemical_formula_weight 731.69 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary 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 110.833(6) _cell_angle_beta 96.149(6) _cell_angle_gamma 111.215(7) _cell_formula_units_Z 2 _cell_length_a 10.8202(8) _cell_length_b 11.3874(8) _cell_length_c 14.8695(10) _cell_measurement_reflns_used 5137 _cell_measurement_temperature 150.00(10) _cell_measurement_theta_max 20.2180 _cell_measurement_theta_min 2.0050 _cell_volume 1536.7(2) _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 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 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 -10.27 349.73 1.00 2.00 81.02 -9.84 31.50 -- 360 2 \w -66.91 -11.91 1.00 2.00 -- -9.90 113.07 83.51 55 3 \w -58.90 -4.90 1.00 2.00 -- -9.90 99.83-125.29 54 4 \w -47.88 27.12 1.00 2.00 -- -9.90 79.61 -62.09 75 5 \w -41.43 43.57 1.00 2.00 -- -9.90 68.26 62.38 85 6 \w -100.81 15.19 1.00 2.00 -- -9.84 -59.25 -51.92 116 7 \f -349.73 10.27 1.00 2.00 6.61 -9.84 -31.50 -- 360 8 \w -100.81 15.19 1.00 2.00 -- -9.84 -59.25 92.08 116 ; _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 0.0343625000 _diffrn_orient_matrix_UB_12 0.0634554000 _diffrn_orient_matrix_UB_13 0.0437638000 _diffrn_orient_matrix_UB_21 0.0602927000 _diffrn_orient_matrix_UB_22 0.0153725000 _diffrn_orient_matrix_UB_23 -0.0168965000 _diffrn_orient_matrix_UB_31 -0.0227955000 _diffrn_orient_matrix_UB_32 0.0344771000 _diffrn_orient_matrix_UB_33 -0.0246997000 _diffrn_radiation_monochromator graphite _diffrn_radiation_probe x-ray _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.1453 _diffrn_reflns_av_unetI/netI 0.0822 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 1.000 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_number 50543 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 1.000 _diffrn_reflns_theta_full 24.997 _diffrn_reflns_theta_max 24.997 _diffrn_reflns_theta_min 2.016 _diffrn_source 'fine-focus sealed X-ray tube' _diffrn_source_type 'Enhance (Mo) X-ray Source' _exptl_absorpt_coefficient_mu 1.034 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.62485 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020) 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 1.581 _exptl_crystal_description block _exptl_crystal_F_000 738 _exptl_crystal_size_max 0.156 _exptl_crystal_size_mid 0.113 _exptl_crystal_size_min 0.063 _refine_diff_density_max 1.435 _refine_diff_density_min -0.840 _refine_diff_density_rms 0.139 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.036 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 369 _refine_ls_number_reflns 5405 _refine_ls_number_restraints 36 _refine_ls_restrained_S_all 1.035 _refine_ls_R_factor_all 0.1148 _refine_ls_R_factor_gt 0.0685 _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^)+(0.0980P)^2^+1.6409P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1660 _refine_ls_wR_factor_ref 0.1911 _reflns_Friedel_coverage 0.000 _reflns_number_gt 3366 _reflns_number_total 5405 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d1dt03076k2.cif _cod_data_source_block 2d _cod_database_code 7708700 _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 0.938 _shelx_estimated_absorpt_t_min 0.855 _reflns_odcompleteness_completeness 88.95 _reflns_odcompleteness_iscentric 1 _reflns_odcompleteness_theta 33.84 _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. Uiso/Uaniso restraints and constraints Uanis(C21) \\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(N2) \\sim Ueq, Uanis(N1) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002 Uanis(C22) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002 3.a Aromatic/amide H refined with riding coordinates: C21(H21), C3(H3), C18(H18), C8(H8), C27(H27), C13(H13), C26(H26), C24(H24), C25(H25) 3.b Idealised Me refined as rotating group: C10(H10A,H10B,H10C), C6(H6A,H6B,H6C), C11(H11A,H11B,H11C), C1(H1A,H1B,H1C), C16(H16A,H16B,H16C), C5(H5A,H5B,H5C), C15(H15A,H15B,H15C), C20(H20A,H20B,H20C) ; _smtbx_masks_void_probe_radius 1.2 _smtbx_masks_void_truncation_radius 1.2 _shelx_res_file ; TITL gkl_sb_indazole_re_autored_a.res in P-1 gkl_sb_indazole_re_autored.res created by SHELXL-2018/3 at 22:14:49 on 08-Jul-2021 REM Old TITL GKL_SB_Indazole_re_autored in P-1 REM SHELXT solution in P-1: R1 0.238, Rweak 0.021, Alpha 0.130 REM 0.000 for 0 systematic absences, Orientation as input REM Formula found by SHELXT: C28 N2 O10 Ru2 CELL 0.71073 10.8202 11.3874 14.8695 110.833 96.149 111.215 ZERR 2 0.0008 0.0008 0.001 0.006 0.006 0.007 LATT 1 SFAC C H N O Ru UNIT 54 66 4 18 4 ISOR 0.001 0.002 C21 C23 C24 N2 N1 ISOR 0.001 0.002 C22 L.S. 100 PLAN 6 0 0 SIZE 0.156 0.113 0.063 TEMP -123 CONF list 4 ABIN MORE -1 BOND $H fmap 2 acta OMIT -3 50 REM REM REM WGHT 0.098000 1.640900 FVAR 0.33102 RU1 5 0.350337 0.849807 0.699807 11.00000 0.04643 0.05380 = 0.02233 -0.00320 -0.00202 0.01997 RU2 5 0.448468 0.612918 0.733925 11.00000 0.04840 0.05245 = 0.02495 0.00298 0.00325 0.01732 O1 4 0.444973 0.735075 0.676195 11.00000 0.04435 0.04604 = 0.02615 0.00611 -0.00152 0.01547 O6 4 0.573059 0.773571 0.865131 11.00000 0.04699 0.06126 = 0.02927 0.00303 0.00413 0.02026 O4 4 0.258749 0.981611 0.732230 11.00000 0.05469 0.05265 = 0.03103 -0.00667 -0.00431 0.02520 O5 4 0.203840 0.724583 0.567199 11.00000 0.04962 0.05852 = 0.02576 -0.00356 -0.00187 0.01934 O9 4 0.328253 0.437753 0.610226 11.00000 0.05223 0.05220 = 0.03387 0.00611 0.00712 0.01371 O2 4 0.475472 0.978470 0.837085 11.00000 0.05013 0.06307 = 0.02442 -0.00191 0.00152 0.02354 O3 4 0.465740 0.962630 0.633116 11.00000 0.06086 0.05523 = 0.03279 0.00727 0.00193 0.02250 O8 4 0.626563 0.616055 0.698244 11.00000 0.05771 0.05692 = 0.03402 0.00975 0.01040 0.02982 O7 4 0.452747 0.480279 0.792398 11.00000 0.06681 0.06362 = 0.03777 0.01457 0.00723 0.02922 N2 3 0.272612 0.630438 0.771806 11.00000 0.04753 0.04926 = 0.04688 0.01935 0.01439 0.01932 N1 3 0.239964 0.727944 0.760673 11.00000 0.05089 0.05320 = 0.05105 0.01969 0.01498 0.02289 C22 1 0.083338 0.624543 0.818152 11.00000 0.05781 0.05874 = 0.05781 0.02341 0.01568 0.02534 C9 1 0.120118 0.758922 0.527521 11.00000 0.04358 0.05051 = 0.02784 -0.00012 -0.00490 0.01210 C21 1 0.123094 0.722144 0.790240 11.00000 0.06654 0.06730 = 0.06614 0.02743 0.01798 0.02867 AFIX 43 H21 2 0.079376 0.780911 0.789923 11.00000 -1.20000 AFIX 0 C7 1 0.172743 0.983327 0.666034 11.00000 0.05228 0.05989 = 0.04397 0.00390 0.00684 0.02547 C2 1 0.591872 1.079001 0.853876 11.00000 0.05050 0.05491 = 0.03761 0.00711 -0.00546 0.01946 C17 1 0.629588 0.513491 0.626350 11.00000 0.06146 0.06214 = 0.02540 0.00465 0.00485 0.03089 C3 1 0.645632 1.113176 0.781788 11.00000 0.05545 0.06506 = 0.04825 0.01143 -0.00130 0.00832 AFIX 43 H3 2 0.737763 1.183043 0.805262 11.00000 -1.20000 AFIX 0 C12 1 0.648621 0.765850 0.932724 11.00000 0.06179 0.07768 = 0.01749 0.00512 0.00392 0.02876 C10 1 0.022445 0.647918 0.429636 11.00000 0.05706 0.06051 = 0.03017 -0.00463 -0.00970 0.02664 AFIX 137 H10A 2 0.072487 0.636579 0.378352 11.00000 -1.50000 H10B 2 -0.049589 0.674345 0.410694 11.00000 -1.50000 H10C 2 -0.019689 0.559954 0.435599 11.00000 -1.50000 AFIX 0 C18 1 0.514575 0.391334 0.563153 11.00000 0.08785 0.07442 = 0.03404 0.00648 0.01773 0.04412 AFIX 43 H18 2 0.532752 0.320575 0.517539 11.00000 -1.20000 AFIX 0 C23 1 0.173065 0.562329 0.808336 11.00000 0.06002 0.05910 = 0.05829 0.02505 0.01508 0.02488 C19 1 0.375455 0.358978 0.557956 11.00000 0.06655 0.04987 = 0.03282 0.00541 0.00288 0.01860 C6 1 0.148793 1.113981 0.705873 11.00000 0.09980 0.06982 = 0.04690 0.00384 0.00117 0.04542 AFIX 137 H6A 2 0.119622 1.123105 0.767215 11.00000 -1.50000 H6B 2 0.076937 1.107304 0.655650 11.00000 -1.50000 H6C 2 0.234399 1.195658 0.720404 11.00000 -1.50000 AFIX 0 C14 1 0.548003 0.509893 0.867229 11.00000 0.07532 0.06157 = 0.05627 0.02721 0.02026 0.03164 C8 1 0.107987 0.881508 0.569736 11.00000 0.06081 0.05827 = 0.02945 0.00324 -0.00405 0.02460 AFIX 43 H8 2 0.048997 0.897802 0.528395 11.00000 -1.20000 AFIX 0 C27 1 -0.037727 0.570451 0.858118 11.00000 0.08247 0.05259 = 0.04473 0.00781 -0.00948 0.01243 AFIX 43 H27 2 -0.103414 0.607860 0.866492 11.00000 -1.20000 AFIX 0 C11 1 0.747277 0.900721 1.016390 11.00000 0.07360 0.08242 = 0.04058 0.00247 -0.01551 0.02958 AFIX 137 H11A 2 0.796642 0.965229 0.989271 11.00000 -1.50000 H11B 2 0.813394 0.885153 1.055677 11.00000 -1.50000 H11C 2 0.696744 0.940570 1.059302 11.00000 -1.50000 AFIX 0 C4 1 0.585762 1.061147 0.680351 11.00000 0.07246 0.04699 = 0.03881 0.00535 0.00394 0.02296 C13 1 0.644142 0.643401 0.932806 11.00000 0.07616 0.07306 = 0.03816 0.01872 -0.00075 0.03117 AFIX 43 H13 2 0.713408 0.651058 0.982443 11.00000 -1.20000 AFIX 0 C26 1 -0.043222 0.471596 0.879153 11.00000 0.06889 0.08143 = 0.05468 0.00441 0.00824 0.03760 AFIX 43 H26 2 -0.116701 0.436855 0.906098 11.00000 -1.20000 AFIX 0 C1 1 0.666600 1.164761 0.963435 11.00000 0.06871 0.05656 = 0.03460 -0.00673 -0.01786 0.01689 AFIX 137 H1A 2 0.633715 1.235946 0.992014 11.00000 -1.50000 H1B 2 0.765741 1.209868 0.971201 11.00000 -1.50000 H1C 2 0.648884 1.104177 0.998255 11.00000 -1.50000 AFIX 0 C16 1 0.769730 0.535404 0.614072 11.00000 0.06919 0.10432 = 0.03816 0.01307 0.01066 0.05443 AFIX 137 H16A 2 0.827601 0.635197 0.637806 11.00000 -1.50000 H16B 2 0.763358 0.486986 0.543301 11.00000 -1.50000 H16C 2 0.810555 0.498467 0.653021 11.00000 -1.50000 AFIX 0 C24 1 0.165018 0.456892 0.830331 11.00000 0.07841 0.07872 = 0.07795 0.03268 0.02084 0.03400 AFIX 43 H24 2 0.230160 0.418732 0.822463 11.00000 -1.20000 AFIX 0 C5 1 0.659141 1.127508 0.619533 11.00000 0.10039 0.08916 = 0.04998 0.02834 0.01141 0.02584 AFIX 137 H5A 2 0.665593 1.056395 0.561596 11.00000 -1.50000 H5B 2 0.751932 1.197868 0.660455 11.00000 -1.50000 H5C 2 0.608108 1.171860 0.596592 11.00000 -1.50000 AFIX 0 C15 1 0.548111 0.385504 0.882504 11.00000 0.09368 0.08601 = 0.07839 0.03022 0.00770 0.04032 AFIX 137 H15A 2 0.454941 0.326506 0.880784 11.00000 -1.50000 H15B 2 0.611359 0.417526 0.947413 11.00000 -1.50000 H15C 2 0.578104 0.331890 0.829210 11.00000 -1.50000 AFIX 0 C20 1 0.270592 0.217855 0.481816 11.00000 0.07096 0.05561 = 0.05060 -0.00668 0.00211 0.00663 AFIX 137 H20A 2 0.177827 0.211875 0.481223 11.00000 -1.50000 H20B 2 0.280697 0.145787 0.499096 11.00000 -1.50000 H20C 2 0.284934 0.203964 0.415523 11.00000 -1.50000 AFIX 0 C25 1 0.046320 0.404885 0.867865 11.00000 0.09819 0.06598 = 0.05753 0.01767 0.01377 0.01053 AFIX 43 H25 2 0.029596 0.328175 0.884304 11.00000 -1.20000 AFIX 0 HKLF 4 REM gkl_sb_indazole_re_autored_a.res in P-1 REM wR2 = 0.1911, GooF = S = 1.036, Restrained GooF = 1.035 for all data REM R1 = 0.0685 for 3366 Fo > 4sig(Fo) and 0.1148 for all 5405 data REM 369 parameters refined using 36 restraints END WGHT 0.0981 1.6416 REM Highest difference peak 1.435, deepest hole -0.840, 1-sigma level 0.139 Q1 1 0.2797 0.7860 0.7256 11.00000 0.05 1.43 Q2 1 0.1002 0.5546 0.8301 11.00000 0.05 1.19 Q3 1 0.4830 0.5361 0.7238 11.00000 0.05 1.13 Q4 1 0.2180 0.5184 0.8036 11.00000 0.05 1.09 Q5 1 0.2554 0.6770 0.7690 11.00000 0.05 1.05 Q6 1 0.3774 0.7641 0.6870 11.00000 0.05 1.03 ; _shelx_res_checksum 3331 _shelx_hkl_file ; 0 0 2 4764.20 81.95 0 0 -2 4865.12 82.05 0 0 2 5370.67 85.14 0 0 -2 5503.60 84.57 0 0 2 4970.77 83.01 0 0 2 4897.70 81.03 0 0 -2 4968.84 80.21 0 0 -2 4736.92 82.22 0 0 2 4806.59 62.68 0 0 -2 4918.96 65.05 0 0 -3 75.27 12.61 0 0 3 97.38 13.99 0 0 -3 88.45 13.16 0 0 3 95.22 14.06 0 0 3 81.89 12.57 0 0 -3 89.81 13.75 0 0 3 79.28 13.31 0 0 3 83.41 13.19 0 0 -3 79.80 13.77 0 0 -3 83.16 10.46 0 0 3 74.04 9.94 0 0 4 153.74 21.60 0 0 4 169.60 21.55 0 0 4 180.23 22.02 0 0 -4 173.23 21.39 0 0 4 206.28 22.98 0 0 -4 177.56 21.27 0 0 4 156.81 21.70 0 0 -4 161.98 17.08 0 0 4 148.54 15.80 0 0 -4 163.65 21.19 0 0 4 152.15 20.89 0 0 5 301.97 33.52 0 0 5 323.20 33.84 0 0 5 339.18 34.55 0 0 -5 360.54 34.31 0 0 5 303.91 33.89 0 0 -5 347.82 33.59 0 0 -5 339.89 35.65 0 0 5 386.90 36.44 0 0 5 336.34 34.52 0 0 5 325.66 25.87 0 0 -5 325.22 27.26 0 0 6 24.07 10.97 0 0 6 28.23 10.01 0 0 -6 21.25 11.25 0 0 -6 36.43 12.27 0 0 6 30.14 12.24 0 0 6 19.50 8.87 0 0 6 37.86 13.68 0 0 -6 33.30 13.08 0 0 -6 32.33 14.20 0 0 -6 30.18 10.01 0 0 6 35.26 13.97 0 0 6 30.59 8.54 0 0 7 1033.46 74.55 0 0 7 1145.75 76.87 0 0 -7 1147.80 72.12 0 0 -7 1104.80 70.56 0 0 7 1151.25 72.74 0 0 -7 1183.84 77.33 0 0 7 1177.55 80.27 0 0 -7 1167.68 73.38 0 0 -7 1073.78 58.13 0 0 7 1039.97 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-15 1 7 -28.17 54.60 -15 1 6 -65.43 55.68 -15 1 6 -15.71 62.20 -15 1 6 -93.89 63.45 -15 1 5 -2.09 49.71 -15 1 5 -115.69 70.45 -15 1 4 11.47 50.10 -15 1 3 24.94 51.04 -15 1 2 46.72 67.46 -15 1 2 -8.21 52.85 -15 1 1 -163.80 96.46 -15 0 8 -10.15 51.78 -15 0 7 -47.12 57.40 -15 0 6 -0.46 61.51 -15 0 5 -34.25 56.47 -15 0 4 58.25 79.26 -15 0 3 -35.96 67.31 -15 0 2 -72.34 79.01 -15 0 1 -166.82 92.14 -15 0 0 168.23 100.76 16 -11 2 135.12 76.54 16 -10 0 56.11 64.34 16 -10 1 27.44 58.38 16 -9 -1 10.51 51.01 16 -9 0 29.26 53.07 16 -9 2 -83.61 57.10 16 -8 -2 -11.24 48.59 16 -8 -1 -129.76 63.35 16 -7 -3 -88.68 65.75 16 -7 -2 -127.82 66.72 -16 6 8 67.45 81.56 -16 6 8 115.80 79.79 -16 6 6 -66.25 68.31 -16 6 6 -21.91 59.73 -16 6 5 52.76 65.57 -16 6 5 0.58 59.55 -16 6 4 -47.11 56.40 -16 6 3 -58.54 65.03 -16 5 8 -85.66 75.22 -16 5 8 84.92 75.07 -16 5 7 44.44 62.44 -16 5 6 76.91 68.60 -16 5 6 18.54 53.69 -16 5 5 43.63 57.89 -16 5 5 -7.92 56.04 -16 5 4 15.19 57.68 -16 5 4 -57.72 58.58 -16 5 3 16.92 65.42 -16 5 3 55.09 57.87 -16 5 2 -90.20 64.70 -16 4 8 -90.34 77.92 -16 4 7 -8.36 64.59 -16 4 7 37.82 61.69 -16 4 6 -129.66 74.38 -16 4 5 -66.25 64.88 -16 4 4 -161.90 91.77 -16 4 4 5.24 57.29 -16 4 3 -135.06 71.26 -16 4 3 -65.80 58.41 -16 4 2 -105.37 62.67 -16 4 2 -80.38 64.42 -16 3 7 249.36 107.06 -16 3 6 152.34 77.09 -16 3 6 -8.90 64.16 -16 3 6 5.64 58.89 -16 3 5 4.71 61.66 -16 3 5 16.44 60.60 -16 3 4 -139.75 74.23 -16 3 3 -30.68 65.06 -16 3 2 94.58 88.16 -16 3 2 -59.10 59.89 -16 2 8 49.49 84.70 -16 2 7 36.41 73.85 -16 2 6 -70.95 73.30 -16 2 5 -139.78 72.73 -16 2 5 -68.40 69.68 -16 2 4 8.02 63.12 -16 2 4 164.69 89.07 -16 2 3 -37.44 71.92 -16 2 3 214.02 103.38 -16 2 2 52.63 82.24 -16 2 2 -56.62 83.44 0 0 0 0.00 0.00 TITL GKL_SB_Indazole_re_autored in P-1 REM P-1 (#2 in standard setting) CELL 0.71073 10.820191 11.387414 14.869460 110.8328 96.1489 111.2155 ZERR 7.00 0.000777 0.000802 0.000996 0.0063 0.0057 0.0066 LATT 1 SFAC C H N O UNIT 77.00 70.00 7.00 7.00 REM CrysAlisPro recorded range (K): Min=150.0; max=150.0; aver:150.0 TEMP -123 TREF HKLF 4 END _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' ; _shelx_hkl_checksum 77768 _shelx_fab_file ; -16 2 2 4.1528 0.0138 -16 2 3 4.5506 -0.0051 -16 2 4 3.2070 -0.0099 -16 2 5 1.0308 0.0140 -16 2 6 1.4193 0.0092 -16 2 7 7.6043 -0.0108 -16 2 8 8.1336 0.0007 -16 3 2 3.8648 0.0047 -16 3 3 1.5973 -0.0180 -16 3 4 0.8108 0.0019 -16 3 5 -1.3513 0.0215 -16 3 6 0.9892 -0.0086 -16 3 7 8.5750 -0.0111 -16 4 2 0.4529 -0.0107 -16 4 3 -0.7676 -0.0178 -16 4 4 -0.7542 0.0158 -16 4 5 -2.8293 0.0085 -16 4 6 0.3226 -0.0186 -16 4 7 5.2990 0.0066 -16 4 8 2.0966 0.0186 -16 5 2 -0.6388 -0.0179 -16 5 3 0.1295 0.0013 -16 5 4 -0.0884 0.0169 -16 5 5 -1.2922 -0.0136 -16 5 6 0.7680 -0.0128 -16 5 7 2.2561 0.0173 -16 5 8 0.3444 0.0034 -16 6 3 0.6556 0.0201 -16 6 4 0.7580 0.0006 -16 6 5 1.1534 -0.0250 -16 6 6 1.4056 0.0034 -16 6 8 1.6907 -0.0124 -16 7 2 0.0072 0.0103 -16 7 3 0.3287 0.0188 -16 8 1 -2.4560 -0.0061 -16 8 2 0.1071 0.0131 -16 9 1 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2 -6 2 -1.0754 0.0473 2 -6 3 -0.6627 -0.0044 2 -6 4 -0.3755 -0.0066 2 -6 5 -0.3215 0.0114 2 -6 6 -0.6728 -0.0027 2 -6 7 -1.0065 0.0032 2 -6 8 -1.2144 0.0068 2 -6 9 -0.7792 -0.0023 2 -6 10 0.1904 0.0063 2 -6 11 -0.0388 0.0008 2 -6 12 -0.8892 -0.0068 2 -6 13 -0.5528 0.0038 2 -6 14 0.5843 -0.0011 2 -6 15 1.1426 -0.0041 2 -6 16 0.8738 0.0043 2 -6 17 1.1897 -0.0018 2 -6 18 1.9681 -0.0034 2 -6 19 4.2486 0.0025 2 -6 20 10.7504 -0.0012 2 -6 21 13.5181 -0.0044 2 -5 0 -0.8848 -0.0818 2 -5 1 -0.4706 0.0430 2 -5 2 0.8546 0.0586 2 -5 3 -0.2343 0.0011 2 -5 4 -1.3070 0.0025 2 -5 5 -0.5709 -0.0032 2 -5 6 0.0487 -0.0101 2 -5 7 0.2452 0.0086 2 -5 8 0.3285 -0.0014 2 -5 9 0.8556 -0.0050 2 -5 10 0.9558 0.0084 2 -5 11 -0.5370 -0.0029 2 -5 12 -1.6101 -0.0054 2 -5 13 -1.0146 0.0021 2 -5 14 0.4875 -0.0041 2 -5 15 1.0150 -0.0009 2 -5 16 -0.6121 0.0030 2 -5 17 -2.1141 -0.0024 2 -5 18 -2.9952 -0.0002 2 -5 19 -1.0869 0.0021 2 -5 20 6.8062 0.0001 2 -5 21 10.2799 -0.0049 2 -4 0 -0.5711 -0.1194 2 -4 1 0.9159 0.0124 2 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7 -1.4944 -0.0023 2 0 8 0.3385 0.0034 2 0 9 0.7396 0.0060 2 0 10 1.3102 -0.0004 2 0 11 -0.2842 -0.0007 2 0 12 -1.5065 -0.0020 2 0 13 0.7117 -0.0039 2 0 14 1.8459 0.0001 2 0 15 -1.8741 0.0019 2 0 16 -8.2483 0.0025 2 0 17 -7.9656 0.0004 2 0 18 1.5962 -0.0059 2 0 19 6.3377 0.0026 2 0 20 1.7834 0.0133 2 1 0 -7.4577 -0.0446 2 1 1 -9.8977 -0.0022 2 1 2 0.4865 0.0353 2 1 3 6.6326 0.0065 2 1 4 3.8057 -0.0172 2 1 5 -1.7295 -0.0016 2 1 6 -3.1288 0.0045 2 1 7 -0.7344 -0.0037 2 1 8 0.8199 -0.0000 2 1 9 1.4827 0.0024 2 1 10 0.4369 -0.0015 2 1 11 -1.6580 -0.0002 2 1 12 -0.2511 -0.0023 2 1 13 1.7011 -0.0048 2 1 14 -0.5126 0.0004 2 1 15 -4.3845 0.0025 2 1 16 -4.6749 -0.0017 2 1 17 1.1430 -0.0073 2 1 18 5.1456 -0.0023 2 2 0 -7.3265 -0.0460 2 2 1 -2.3970 -0.0149 2 2 2 4.4008 0.0104 2 2 3 4.2927 0.0004 2 2 4 -0.1474 -0.0134 2 2 5 -3.1043 -0.0047 2 2 6 -1.6363 -0.0009 2 2 7 0.6836 -0.0057 2 2 8 0.9011 -0.0012 2 2 9 0.1198 -0.0017 2 2 10 -1.5406 -0.0037 2 2 11 -1.7072 0.0021 2 2 12 0.4997 -0.0005 2 2 13 0.1955 -0.0037 2 2 14 -2.7748 -0.0000 2 2 15 -2.8253 -0.0024 2 2 16 1.8743 -0.0059 2 2 17 5.6026 0.0014 2 2 18 2.7607 0.0162 2 3 0 -3.4657 0.0109 2 3 1 1.6457 -0.0173 2 3 2 3.2505 -0.0126 2 3 3 0.5862 0.0005 2 3 4 -2.5103 0.0024 2 3 5 -2.6895 0.0035 2 3 6 0.3779 -0.0030 2 3 7 1.8121 -0.0031 2 3 8 -0.3140 0.0027 2 3 9 -2.4335 -0.0030 2 3 10 -2.5759 -0.0018 2 3 11 -0.7168 0.0041 2 3 12 1.6228 -0.0010 2 3 13 1.0347 -0.0010 2 3 14 -1.2793 0.0001 2 3 15 0.2532 -0.0053 2 3 16 3.6325 0.0025 2 3 17 1.7471 0.0213 2 4 0 -1.0514 0.0437 2 4 1 1.5722 -0.0071 2 4 2 1.0752 -0.0134 2 4 3 -0.7600 0.0025 2 4 4 -2.4238 0.0127 2 4 5 -1.5563 0.0067 2 4 6 2.0779 -0.0042 2 4 7 2.3464 0.0031 2 4 8 -1.5366 0.0050 2 4 9 -3.2054 -0.0025 2 4 10 -1.9614 0.0020 2 4 11 0.1707 0.0003 2 4 12 2.9044 -0.0040 2 4 13 2.5330 0.0025 2 4 14 0.1955 -0.0016 2 4 15 1.9341 -0.0040 2 4 16 2.7413 0.0154 2 5 0 0.1064 0.0325 2 5 1 0.8600 0.0107 2 5 2 0.2072 -0.0058 2 5 3 -0.4634 -0.0040 2 5 4 -1.5384 0.0070 2 5 5 -0.0896 -0.0001 2 5 6 3.1116 -0.0033 2 5 7 1.8712 0.0055 2 5 8 -1.1482 -0.0003 2 5 9 -0.7198 -0.0010 2 5 10 -0.0879 0.0037 2 5 11 0.2090 -0.0053 2 5 12 1.3191 -0.0025 2 5 13 -0.4905 0.0028 2 5 14 -1.6902 -0.0094 2 6 0 1.0887 0.0114 2 6 1 0.2869 0.0186 2 6 2 -0.2810 -0.0008 2 6 3 -0.4055 -0.0039 2 6 4 -0.4916 0.0019 2 6 5 1.3129 -0.0037 2 6 6 1.9813 0.0015 2 6 7 0.2506 0.0027 2 6 8 1.0694 -0.0051 2 6 9 2.8277 0.0031 2 6 10 1.2541 0.0032 2 6 11 -0.7338 -0.0041 2 6 12 -2.3473 0.0047 2 6 13 -4.4363 -0.0015 2 7 0 0.9724 -0.0091 2 7 1 -0.3464 0.0071 2 7 2 -0.5156 0.0050 2 7 3 -0.5665 0.0058 2 7 4 0.4297 -0.0003 2 7 5 0.9663 -0.0033 2 7 6 -1.1442 0.0047 2 7 7 -0.5486 -0.0007 2 7 8 2.8989 -0.0038 2 7 9 2.3186 0.0042 2 7 10 -0.5132 -0.0003 2 7 11 -1.9991 0.0005 2 7 12 -3.6136 0.0083 2 8 0 -0.1318 -0.0224 2 8 1 -0.1468 -0.0059 2 8 2 -0.1518 0.0067 2 8 3 -0.5511 0.0044 2 8 4 0.5608 -0.0062 2 8 5 -0.7018 -0.0032 2 8 6 -2.1868 0.0023 2 8 7 1.3213 -0.0028 2 8 8 1.9223 -0.0018 2 8 9 -2.5931 0.0004 2 8 10 -3.2786 -0.0036 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0 2.6585 -0.0078 14 -4 1 1.0844 -0.0095 14 -4 2 -1.3290 -0.0026 14 -4 3 -3.9852 0.0013 14 -4 4 -4.7043 0.0015 14 -4 5 -3.4775 0.0032 14 -4 6 -4.0909 0.0003 14 -3 0 4.1746 -0.0066 14 -3 1 2.6013 -0.0018 14 -3 2 0.0729 -0.0024 14 -3 3 -4.1047 -0.0096 14 -3 4 -4.4431 -0.0070 14 -3 5 -2.0251 0.0045 14 -3 6 -1.5031 0.0087 14 -2 0 1.5303 -0.0031 14 -2 1 3.3375 0.0003 14 -2 2 2.1145 -0.0113 14 -2 3 -2.6187 -0.0198 14 -2 4 -2.3126 -0.0027 14 -2 5 0.0502 0.0232 14 -1 0 -0.7549 -0.0048 14 -1 1 4.2990 -0.0063 14 -1 2 3.0944 -0.0173 14 -1 3 -1.4882 -0.0169 14 -1 4 -1.4184 0.0059 14 0 0 0.3267 0.0032 14 0 1 4.2728 0.0017 14 0 2 2.2979 -0.0037 14 0 3 -0.5843 -0.0088 14 1 0 0.9234 0.0205 14 1 1 1.9706 0.0225 14 1 2 0.7224 0.0165 15 -13 3 1.1416 -0.0103 15 -13 4 8.5266 -0.0005 15 -12 1 -5.5796 0.0035 15 -12 2 -2.9880 -0.0081 15 -12 3 5.9639 -0.0108 15 -12 4 6.7051 0.0003 15 -12 5 1.1970 0.0092 15 -12 6 1.0991 0.0080 15 -11 0 -2.2530 -0.0060 15 -11 1 -5.9667 -0.0077 15 -11 2 1.4229 -0.0050 15 -11 3 7.2701 0.0036 15 -11 4 1.5449 0.0037 15 -11 5 -4.6988 0.0025 15 -11 6 -2.1262 0.0001 15 -11 7 0.8433 -0.0029 15 -10 0 -6.4415 -0.0093 15 -10 1 -6.2399 -0.0087 15 -10 2 3.4325 0.0064 15 -10 3 5.8311 0.0124 15 -10 4 -1.2261 0.0028 15 -10 5 -4.3756 -0.0015 15 -10 6 0.0439 -0.0030 15 -10 7 1.7426 0.0033 15 -10 8 -2.4916 0.0189 15 -9 0 -8.0975 -0.0044 15 -9 1 -4.9352 -0.0007 15 -9 2 2.8539 0.0079 15 -9 3 2.2427 0.0052 15 -9 4 -2.4840 -0.0006 15 -9 5 -0.9708 0.0012 15 -9 6 4.2447 0.0023 15 -9 7 3.0578 0.0076 15 -8 0 -5.7558 0.0065 15 -8 1 -2.8254 0.0065 15 -8 2 0.0953 0.0022 15 -8 3 -2.5940 -0.0054 15 -8 4 -4.0047 -0.0051 15 -8 5 1.0310 0.0047 15 -8 6 5.1061 0.0103 15 -7 0 -2.6070 0.0143 15 -7 1 -2.0111 0.0087 15 -7 2 -2.4902 -0.0006 15 -7 3 -4.5302 -0.0104 15 -7 4 -3.1003 -0.0056 15 -7 5 2.0166 0.0143 15 -6 0 -1.4208 0.0092 15 -6 1 -2.3856 0.0015 15 -6 2 -3.1352 -0.0040 15 -6 3 -2.8918 -0.0084 15 -5 0 -0.2553 -0.0069 15 -5 1 -2.5032 -0.0093 15 -5 2 -3.2574 -0.0082 15 -4 0 2.1541 -0.0133 15 -4 1 -1.5890 -0.0092 15 -3 0 3.0161 -0.0048 15 -3 1 0.5165 -0.0062 15 -3 2 -2.0059 -0.0182 15 -3 3 -4.9531 -0.0085 15 -3 4 -2.5893 0.0099 15 -2 0 1.2701 -0.0046 15 -2 1 2.6495 -0.0167 15 -2 2 -0.1592 -0.0269 15 -2 3 -3.2391 -0.0061 15 0 0 -0.4906 -0.0012 16 -11 2 5.8575 0.0043 16 -10 0 -5.2496 -0.0168 16 -10 1 -0.1572 -0.0060 16 -9 0 -4.9150 -0.0030 16 -9 2 2.3842 0.0091 0 0 0 0.0 0.0 ; _shelx_fab_checksum 32989 _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 ; _oxdiff_exptl_absorpt_empirical_full_max 1.538 _oxdiff_exptl_absorpt_empirical_full_min 0.719 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Ru1 Ru 0.35034(7) 0.84981(7) 0.69981(5) 0.0484(3) Uani 1 1 d . . . . . Ru2 Ru 0.44847(7) 0.61292(7) 0.73392(5) 0.0481(3) Uani 1 1 d . . . . . O1 O 0.4450(5) 0.7351(5) 0.6762(4) 0.0440(14) Uani 1 1 d . . . . . O6 O 0.5731(6) 0.7736(6) 0.8651(4) 0.0524(15) Uani 1 1 d . . . . . O4 O 0.2587(6) 0.9816(6) 0.7322(4) 0.0545(16) Uani 1 1 d . . . . . O5 O 0.2038(6) 0.7246(6) 0.5672(4) 0.0537(16) Uani 1 1 d . . . . . O9 O 0.3283(6) 0.4378(6) 0.6102(4) 0.0531(15) Uani 1 1 d . . . . . O2 O 0.4755(6) 0.9785(6) 0.8371(4) 0.0533(16) Uani 1 1 d . . . . . O3 O 0.4657(6) 0.9626(6) 0.6331(4) 0.0550(16) Uani 1 1 d . . . . . O8 O 0.6266(6) 0.6161(6) 0.6982(4) 0.0511(15) Uani 1 1 d . . . . . O7 O 0.4527(6) 0.4803(6) 0.7924(4) 0.0585(16) Uani 1 1 d . . . . . N2 N 0.2726(7) 0.6304(7) 0.7718(5) 0.0486(18) Uani 1 1 d . U . . . N1 N 0.2400(7) 0.7279(7) 0.7607(5) 0.0522(19) Uani 1 1 d . U . . . C22 C 0.0833(10) 0.6245(10) 0.8182(7) 0.058(2) Uani 1 1 d . U . . . C9 C 0.1201(9) 0.7589(9) 0.5275(6) 0.050(2) Uani 1 1 d . . . . . C21 C 0.1231(10) 0.7221(11) 0.7902(7) 0.067(3) Uani 1 1 d . U . . . H21 H 0.079376 0.780911 0.789923 0.080 Uiso 1 1 calc R U . . . C7 C 0.1727(10) 0.9833(10) 0.6660(7) 0.058(2) Uani 1 1 d . . . . . C2 C 0.5919(10) 1.0790(10) 0.8539(6) 0.054(2) Uani 1 1 d . . . . . C17 C 0.6296(9) 0.5135(10) 0.6263(6) 0.053(2) Uani 1 1 d . . . . . C3 C 0.6456(10) 1.1132(10) 0.7818(7) 0.067(3) Uani 1 1 d . . . . . H3 H 0.737763 1.183043 0.805262 0.081 Uiso 1 1 calc R U . . . C12 C 0.6486(10) 0.7659(11) 0.9327(6) 0.058(3) Uani 1 1 d . . . . . C10 C 0.0224(9) 0.6479(9) 0.4296(6) 0.058(3) Uani 1 1 d . . . . . H10A H 0.072487 0.636579 0.378352 0.087 Uiso 1 1 calc R U . . . H10B H -0.049589 0.674345 0.410694 0.087 Uiso 1 1 calc R U . . . H10C H -0.019689 0.559954 0.435599 0.087 Uiso 1 1 calc R U . . . C18 C 0.5146(11) 0.3913(11) 0.5632(7) 0.068(3) Uani 1 1 d . . . . . H18 H 0.532752 0.320575 0.517539 0.081 Uiso 1 1 calc R U . . . C23 C 0.1731(10) 0.5623(10) 0.8083(7) 0.059(2) Uani 1 1 d . U . . . C19 C 0.3755(10) 0.3590(10) 0.5580(6) 0.057(2) Uani 1 1 d . . . . . C6 C 0.1488(12) 1.1140(11) 0.7059(7) 0.078(3) Uani 1 1 d . . . . . H6A H 0.119622 1.123105 0.767215 0.116 Uiso 1 1 calc R U . . . H6B H 0.076937 1.107304 0.655650 0.116 Uiso 1 1 calc R U . . . H6C H 0.234399 1.195658 0.720404 0.116 Uiso 1 1 calc R U . . . C14 C 0.5480(11) 0.5099(10) 0.8672(7) 0.063(3) Uani 1 1 d . . . . . C8 C 0.1080(9) 0.8815(9) 0.5697(6) 0.056(2) Uani 1 1 d . . . . . H8 H 0.048997 0.897802 0.528395 0.067 Uiso 1 1 calc R U . . . C27 C -0.0377(12) 0.5705(11) 0.8581(7) 0.072(3) Uani 1 1 d . . . . . H27 H -0.103414 0.607860 0.866492 0.086 Uiso 1 1 calc R U . . . C11 C 0.7473(11) 0.9007(11) 1.0164(7) 0.077(3) Uani 1 1 d . . . . . H11A H 0.796642 0.965229 0.989271 0.115 Uiso 1 1 calc R U . . . H11B H 0.813394 0.885153 1.055677 0.115 Uiso 1 1 calc R U . . . H11C H 0.696744 0.940570 1.059302 0.115 Uiso 1 1 calc R U . . . C4 C 0.5858(11) 1.0611(10) 0.6804(7) 0.059(3) Uani 1 1 d . . . . . C13 C 0.6441(11) 0.6434(11) 0.9328(7) 0.066(3) Uani 1 1 d . . . . . H13 H 0.713408 0.651058 0.982443 0.079 Uiso 1 1 calc R U . . . C26 C -0.0432(11) 0.4716(13) 0.8792(8) 0.075(3) Uani 1 1 d . . . . . H26 H -0.116701 0.436855 0.906098 0.090 Uiso 1 1 calc R U . . . C1 C 0.6666(10) 1.1648(10) 0.9634(6) 0.067(3) Uani 1 1 d . . . . . H1A H 0.633715 1.235946 0.992014 0.101 Uiso 1 1 calc R U . . . H1B H 0.765741 1.209868 0.971201 0.101 Uiso 1 1 calc R U . . . H1C H 0.648884 1.104177 0.998255 0.101 Uiso 1 1 calc R U . . . C16 C 0.7697(10) 0.5354(12) 0.6141(7) 0.071(3) Uani 1 1 d . . . . . H16A H 0.827601 0.635197 0.637806 0.106 Uiso 1 1 calc R U . . . H16B H 0.763358 0.486986 0.543301 0.106 Uiso 1 1 calc R U . . . H16C H 0.810555 0.498467 0.653021 0.106 Uiso 1 1 calc R U . . . C24 C 0.1650(12) 0.4569(12) 0.8303(8) 0.079(3) Uani 1 1 d . U . . . H24 H 0.230160 0.418732 0.822463 0.094 Uiso 1 1 calc R U . . . C5 C 0.6591(12) 1.1275(12) 0.6195(8) 0.086(4) Uani 1 1 d . . . . . H5A H 0.665593 1.056395 0.561596 0.129 Uiso 1 1 calc R U . . . H5B H 0.751932 1.197868 0.660455 0.129 Uiso 1 1 calc R U . . . H5C H 0.608108 1.171860 0.596592 0.129 Uiso 1 1 calc R U . . . C15 C 0.5481(12) 0.3855(12) 0.8825(9) 0.088(4) Uani 1 1 d . . . . . H15A H 0.454941 0.326506 0.880784 0.133 Uiso 1 1 calc R U . . . H15B H 0.611359 0.417526 0.947413 0.133 Uiso 1 1 calc R U . . . H15C H 0.578104 0.331890 0.829210 0.133 Uiso 1 1 calc R U . . . C20 C 0.2706(11) 0.2179(10) 0.4818(7) 0.076(3) Uani 1 1 d . . . . . H20A H 0.177827 0.211875 0.481223 0.114 Uiso 1 1 calc R U . . . H20B H 0.280697 0.145787 0.499096 0.114 Uiso 1 1 calc R U . . . H20C H 0.284934 0.203964 0.415523 0.114 Uiso 1 1 calc R U . . . C25 C 0.0463(13) 0.4049(12) 0.8679(8) 0.085(4) Uani 1 1 d . . . . . H25 H 0.029596 0.328175 0.884304 0.102 Uiso 1 1 calc R U . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ru1 0.0464(5) 0.0538(5) 0.0223(4) -0.0032(3) -0.0020(3) 0.0200(4) Ru2 0.0484(5) 0.0525(5) 0.0249(4) 0.0030(3) 0.0032(3) 0.0173(4) O1 0.044(3) 0.046(3) 0.026(3) 0.006(2) -0.002(2) 0.015(3) O6 0.047(4) 0.061(4) 0.029(3) 0.003(3) 0.004(3) 0.020(3) O4 0.055(4) 0.053(4) 0.031(3) -0.007(3) -0.004(3) 0.025(3) O5 0.050(4) 0.059(4) 0.026(3) -0.004(3) -0.002(3) 0.019(3) O9 0.052(4) 0.052(4) 0.034(3) 0.006(3) 0.007(3) 0.014(3) O2 0.050(4) 0.063(4) 0.024(3) -0.002(3) 0.002(3) 0.024(3) O3 0.061(4) 0.055(4) 0.033(3) 0.007(3) 0.002(3) 0.023(3) O8 0.058(4) 0.057(4) 0.034(3) 0.010(3) 0.010(3) 0.030(3) O7 0.067(4) 0.064(4) 0.038(3) 0.015(3) 0.007(3) 0.029(4) N2 0.048(2) 0.049(2) 0.047(2) 0.0194(12) 0.0144(11) 0.0193(12) N1 0.051(2) 0.053(2) 0.051(2) 0.0197(12) 0.0150(11) 0.0229(12) C22 0.058(3) 0.059(3) 0.058(3) 0.0234(14) 0.0157(12) 0.0253(14) C9 0.044(5) 0.051(6) 0.028(4) 0.000(4) -0.005(4) 0.012(5) C21 0.067(3) 0.067(3) 0.066(3) 0.0274(15) 0.0180(12) 0.0287(15) C7 0.052(6) 0.060(6) 0.044(5) 0.004(5) 0.007(5) 0.025(5) C2 0.051(6) 0.055(6) 0.038(5) 0.007(5) -0.005(4) 0.019(5) C17 0.061(6) 0.062(6) 0.025(4) 0.005(4) 0.005(4) 0.031(5) C3 0.055(6) 0.065(7) 0.048(6) 0.011(5) -0.001(5) 0.008(5) C12 0.062(6) 0.078(7) 0.017(4) 0.005(4) 0.004(4) 0.029(6) C10 0.057(6) 0.061(6) 0.030(5) -0.005(4) -0.010(4) 0.027(5) C18 0.088(8) 0.074(7) 0.034(5) 0.006(5) 0.018(5) 0.044(7) C23 0.060(3) 0.059(3) 0.058(3) 0.0251(14) 0.0151(12) 0.0249(14) C19 0.067(7) 0.050(6) 0.033(5) 0.005(4) 0.003(5) 0.019(5) C6 0.100(9) 0.070(7) 0.047(6) 0.004(5) 0.001(6) 0.045(7) C14 0.075(7) 0.062(7) 0.056(6) 0.027(6) 0.020(6) 0.032(6) C8 0.061(6) 0.058(6) 0.029(5) 0.003(4) -0.004(4) 0.025(5) C27 0.082(8) 0.053(6) 0.045(6) 0.008(5) -0.009(5) 0.012(6) C11 0.074(7) 0.082(8) 0.041(6) 0.002(5) -0.016(5) 0.030(6) C4 0.072(7) 0.047(6) 0.039(5) 0.005(5) 0.004(5) 0.023(5) C13 0.076(7) 0.073(7) 0.038(5) 0.019(5) -0.001(5) 0.031(6) C26 0.069(7) 0.081(8) 0.055(7) 0.004(6) 0.008(6) 0.038(7) C1 0.069(7) 0.057(6) 0.035(5) -0.007(4) -0.018(5) 0.017(5) C16 0.069(7) 0.104(8) 0.038(5) 0.013(5) 0.011(5) 0.054(6) C24 0.078(3) 0.079(3) 0.078(3) 0.0327(16) 0.0208(13) 0.0340(16) C5 0.100(9) 0.089(8) 0.050(6) 0.028(6) 0.011(6) 0.026(7) C15 0.094(9) 0.086(9) 0.078(8) 0.030(7) 0.008(7) 0.040(7) C20 0.071(7) 0.056(6) 0.051(6) -0.007(5) 0.002(5) 0.007(5) C25 0.098(9) 0.066(7) 0.058(7) 0.018(6) 0.014(6) 0.011(7) 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' 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 O4 176.6(2) . . ? O1 Ru1 O5 93.4(2) . . ? O1 Ru1 O2 92.9(2) . . ? O1 Ru1 O3 91.2(2) . . ? O1 Ru1 N1 85.1(3) . . ? O4 Ru1 O3 88.1(2) . . ? O5 Ru1 O4 90.0(2) . . ? O5 Ru1 O3 89.7(2) . . ? O2 Ru1 O4 83.8(2) . . ? O2 Ru1 O5 172.7(2) . . ? O2 Ru1 O3 94.0(3) . . ? O2 Ru1 N1 87.5(3) . . ? N1 Ru1 O4 95.6(3) . . ? N1 Ru1 O5 89.1(3) . . ? N1 Ru1 O3 176.1(3) . . ? O1 Ru2 O6 91.6(2) . . ? O1 Ru2 O9 95.2(2) . . ? O1 Ru2 O8 91.3(2) . . ? O1 Ru2 O7 178.7(2) . . ? O1 Ru2 N2 83.7(2) . . ? O6 Ru2 O8 85.4(2) . . ? O6 Ru2 N2 91.7(2) . . ? O9 Ru2 O6 173.1(2) . . ? O9 Ru2 O8 93.4(2) . . ? O9 Ru2 N2 90.1(3) . . ? O8 Ru2 N2 174.2(2) . . ? O7 Ru2 O6 89.3(2) . . ? O7 Ru2 O9 83.8(2) . . ? O7 Ru2 O8 87.8(2) . . ? O7 Ru2 N2 97.2(3) . . ? Ru2 O1 Ru1 128.4(3) . . ? C12 O6 Ru2 125.5(6) . . ? C7 O4 Ru1 123.7(5) . . ? C9 O5 Ru1 124.9(5) . . ? C19 O9 Ru2 122.3(6) . . ? C2 O2 Ru1 122.9(5) . . ? C4 O3 Ru1 121.7(6) . . ? C17 O8 Ru2 122.6(6) . . ? C14 O7 Ru2 124.4(6) . . ? N1 N2 Ru2 119.2(5) . . ? N1 N2 C23 105.7(7) . . ? C23 N2 Ru2 135.1(6) . . ? N2 N1 Ru1 121.0(5) . . ? N2 N1 C21 109.7(7) . . ? C21 N1 Ru1 129.2(6) . . ? C21 C22 C23 109.5(10) . . ? C21 C22 C27 131.9(10) . . ? C23 C22 C27 118.7(9) . . ? O5 C9 C10 114.4(8) . . ? O5 C9 C8 125.9(7) . . ? C8 C9 C10 119.5(8) . . ? N1 C21 H21 125.9 . . ? C22 C21 N1 108.1(9) . . ? C22 C21 H21 125.9 . . ? O4 C7 C6 112.1(8) . . ? O4 C7 C8 125.8(9) . . ? C8 C7 C6 122.1(9) . . ? O2 C2 C3 125.3(8) . . ? O2 C2 C1 113.5(8) . . ? C3 C2 C1 121.1(9) . . ? O8 C17 C18 124.8(9) . . ? O8 C17 C16 114.2(8) . . ? C18 C17 C16 121.0(8) . . ? C2 C3 H3 115.0 . . ? C2 C3 C4 129.9(10) . . ? C4 C3 H3 115.0 . . ? O6 C12 C11 116.1(9) . . ? O6 C12 C13 124.6(9) . . ? C13 C12 C11 119.3(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 . . ? C17 C18 H18 115.8 . . ? C17 C18 C19 128.5(9) . . ? C19 C18 H18 115.8 . . ? N2 C23 C22 107.0(8) . . ? C24 C23 N2 126.2(9) . . ? C24 C23 C22 126.8(10) . . ? O9 C19 C18 126.3(8) . . ? O9 C19 C20 116.0(9) . . ? C18 C19 C20 117.6(9) . . ? C7 C6 H6A 109.5 . . ? C7 C6 H6B 109.5 . . ? C7 C6 H6C 109.5 . . ? H6A C6 H6B 109.5 . . ? H6A C6 H6C 109.5 . . ? H6B C6 H6C 109.5 . . ? O7 C14 C13 125.1(9) . . ? O7 C14 C15 114.7(9) . . ? C13 C14 C15 120.2(9) . . ? C9 C8 C7 126.6(8) . . ? C9 C8 H8 116.7 . . ? C7 C8 H8 116.7 . . ? C22 C27 H27 123.1 . . ? C26 C27 C22 113.7(11) . . ? C26 C27 H27 123.1 . . ? C12 C11 H11A 109.5 . . ? C12 C11 H11B 109.5 . . ? C12 C11 H11C 109.5 . . ? H11A C11 H11B 109.5 . . ? H11A C11 H11C 109.5 . . ? H11B C11 H11C 109.5 . . ? O3 C4 C3 125.0(9) . . ? O3 C4 C5 115.0(8) . . ? C3 C4 C5 119.9(10) . . ? C12 C13 C14 126.2(9) . . ? C12 C13 H13 116.9 . . ? C14 C13 H13 116.9 . . ? C27 C26 H26 115.8 . . ? C27 C26 C25 128.4(13) . . ? C25 C26 H26 115.8 . . ? 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 . . ? C17 C16 H16A 109.5 . . ? C17 C16 H16B 109.5 . . ? C17 C16 H16C 109.5 . . ? H16A C16 H16B 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? C23 C24 H24 123.1 . . ? C23 C24 C25 113.8(11) . . ? C25 C24 H24 123.1 . . ? 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 . . ? C14 C15 H15A 109.5 . . ? C14 C15 H15B 109.5 . . ? C14 C15 H15C 109.5 . . ? H15A C15 H15B 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? 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 . . ? C26 C25 C24 118.6(11) . . ? C26 C25 H25 120.7 . . ? C24 C25 H25 120.7 . . ? 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 O1 1.897(5) . ? Ru1 O4 2.033(6) . ? Ru1 O5 2.032(5) . ? Ru1 O2 1.998(5) . ? Ru1 O3 2.050(6) . ? Ru1 N1 2.024(7) . ? Ru2 O1 1.885(5) . ? Ru2 O6 2.021(5) . ? Ru2 O9 2.013(6) . ? Ru2 O8 2.044(6) . ? Ru2 O7 2.004(6) . ? Ru2 N2 2.098(7) . ? O6 C12 1.275(10) . ? O4 C7 1.291(10) . ? O5 C9 1.276(10) . ? O9 C19 1.261(11) . ? O2 C2 1.283(11) . ? O3 C4 1.276(11) . ? O8 C17 1.286(9) . ? O7 C14 1.285(11) . ? N2 N1 1.356(9) . ? N2 C23 1.370(11) . ? N1 C21 1.370(12) . ? C22 C21 1.270(13) . ? C22 C23 1.386(12) . ? C22 C27 1.514(14) . ? C9 C10 1.493(10) . ? C9 C8 1.374(12) . ? C21 H21 0.9500 . ? C7 C6 1.522(13) . ? C7 C8 1.379(11) . ? C2 C3 1.380(13) . ? C2 C1 1.509(11) . ? C17 C18 1.391(13) . ? C17 C16 1.488(12) . ? C3 H3 0.9500 . ? C3 C4 1.387(12) . ? C12 C11 1.489(12) . ? C12 C13 1.378(13) . ? C10 H10A 0.9800 . ? C10 H10B 0.9800 . ? C10 H10C 0.9800 . ? C18 H18 0.9500 . ? C18 C19 1.400(13) . ? C23 C24 1.329(13) . ? C19 C20 1.504(12) . ? C6 H6A 0.9800 . ? C6 H6B 0.9800 . ? C6 H6C 0.9800 . ? C14 C13 1.388(13) . ? C14 C15 1.513(14) . ? C8 H8 0.9500 . ? C27 H27 0.9500 . ? C27 C26 1.255(14) . ? C11 H11A 0.9800 . ? C11 H11B 0.9800 . ? C11 H11C 0.9800 . ? C4 C5 1.492(14) . ? C13 H13 0.9500 . ? C26 H26 0.9500 . ? C26 C25 1.422(15) . ? C1 H1A 0.9800 . ? C1 H1B 0.9800 . ? C1 H1C 0.9800 . ? C16 H16A 0.9800 . ? C16 H16B 0.9800 . ? C16 H16C 0.9800 . ? C24 H24 0.9500 . ? C24 C25 1.466(15) . ? C5 H5A 0.9800 . ? C5 H5B 0.9800 . ? C5 H5C 0.9800 . ? C15 H15A 0.9800 . ? C15 H15B 0.9800 . ? C15 H15C 0.9800 . ? C20 H20A 0.9800 . ? C20 H20B 0.9800 . ? C20 H20C 0.9800 . ? C25 H25 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 O4 C7 C6 -165.5(7) . . . . ? Ru1 O4 C7 C8 14.3(14) . . . . ? Ru1 O5 C9 C10 180.0(6) . . . . ? Ru1 O5 C9 C8 -4.5(13) . . . . ? Ru1 O2 C2 C3 0.8(13) . . . . ? Ru1 O2 C2 C1 178.3(5) . . . . ? Ru1 O3 C4 C3 -7.3(13) . . . . ? Ru1 O3 C4 C5 176.7(7) . . . . ? Ru1 N1 C21 C22 175.7(7) . . . . ? Ru2 O6 C12 C11 171.3(6) . . . . ? Ru2 O6 C12 C13 -8.8(13) . . . . ? Ru2 O9 C19 C18 -14.0(13) . . . . ? Ru2 O9 C19 C20 167.1(6) . . . . ? Ru2 O8 C17 C18 1.8(12) . . . . ? Ru2 O8 C17 C16 -178.8(6) . . . . ? Ru2 O7 C14 C13 15.4(14) . . . . ? Ru2 O7 C14 C15 -166.0(7) . . . . ? Ru2 N2 N1 Ru1 3.9(8) . . . . ? Ru2 N2 N1 C21 -179.5(6) . . . . ? Ru2 N2 C23 C22 179.6(6) . . . . ? Ru2 N2 C23 C24 -0.2(16) . . . . ? O6 Ru2 O1 Ru1 -73.9(3) . . . . ? O6 C12 C13 C14 -7.9(17) . . . . ? O4 C7 C8 C9 1.8(17) . . . . ? O5 Ru1 O1 Ru2 -105.4(3) . . . . ? O5 C9 C8 C7 -7.3(17) . . . . ? O9 Ru2 O1 Ru1 107.1(4) . . . . ? O2 Ru1 O1 Ru2 70.7(4) . . . . ? O2 C2 C3 C4 7.4(18) . . . . ? O3 Ru1 O1 Ru2 164.8(3) . . . . ? O8 Ru2 O1 Ru1 -159.4(3) . . . . ? O8 C17 C18 C19 6.0(16) . . . . ? O7 C14 C13 C12 4.3(17) . . . . ? N2 Ru2 O1 Ru1 17.6(4) . . . . ? N2 N1 C21 C22 -0.4(11) . . . . ? N2 C23 C24 C25 -179.8(9) . . . . ? N1 Ru1 O1 Ru2 -16.5(4) . . . . ? N1 N2 C23 C22 -0.3(10) . . . . ? N1 N2 C23 C24 179.9(10) . . . . ? C22 C23 C24 C25 0.4(16) . . . . ? C22 C27 C26 C25 -1.6(16) . . . . ? C21 C22 C23 N2 0.1(11) . . . . ? C21 C22 C23 C24 179.9(11) . . . . ? C21 C22 C27 C26 -179.3(11) . . . . ? C2 C3 C4 O3 -3.5(18) . . . . ? C2 C3 C4 C5 172.4(11) . . . . ? C17 C18 C19 O9 1.0(17) . . . . ? C17 C18 C19 C20 179.9(9) . . . . ? C10 C9 C8 C7 167.9(10) . . . . ? C23 N2 N1 Ru1 -176.1(6) . . . . ? C23 N2 N1 C21 0.5(10) . . . . ? C23 C22 C21 N1 0.2(12) . . . . ? C23 C22 C27 C26 0.3(13) . . . . ? C23 C24 C25 C26 -1.5(15) . . . . ? C6 C7 C8 C9 -178.4(10) . . . . ? C27 C22 C21 N1 179.8(9) . . . . ? C27 C22 C23 N2 -179.6(8) . . . . ? C27 C22 C23 C24 0.2(16) . . . . ? C27 C26 C25 C24 2.3(17) . . . . ? C11 C12 C13 C14 172.0(10) . . . . ? C1 C2 C3 C4 -169.9(10) . . . . ? C16 C17 C18 C19 -173.4(10) . . . . ? C15 C14 C13 C12 -174.2(10) . . . . ? 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 0.000 163.0 25.7 ?