#------------------------------------------------------------------------------ #$Date: 2021-09-15 01:55:01 +0300 (Wed, 15 Sep 2021) $ #$Revision: 269137 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/70/82/7708289.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_7708289 loop_ _publ_author_name 'Yoshida, Jun' 'Yamazaki, Kana' 'Tateyama, Kazunori' 'Yuge, Hidetaka' 'Sato, Hisako' _publ_section_title ; Chiroptical switching behavior of heteroleptic ruthenium complexes bearing acetylacetonato and tropolonato ligands ; _journal_name_full 'Dalton Transactions' _journal_paper_doi 10.1039/D1DT02592A _journal_year 2021 _chemical_absolute_configuration ad _chemical_formula_moiety 'C19 H17 O6 Ru' _chemical_formula_sum 'C19 H17 O6 Ru' _chemical_formula_weight 442.39 _chemical_name_systematic L-Ru(acac)(trop)2 _space_group_crystal_system monoclinic _space_group_IT_number 5 _space_group_name_Hall 'C 2y' _space_group_name_H-M_alt 'C 1 2 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _audit_creation_date 2021-02-09 _audit_creation_method ; Olex2 1.3 (compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003) ; _audit_update_record ; 2021-07-27 deposited with the CCDC. 2021-09-14 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 90.9110(10) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 28.5743(4) _cell_length_b 7.39860(10) _cell_length_c 8.17530(10) _cell_measurement_reflns_used 7917 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 75.4640 _cell_measurement_theta_min 5.4220 _cell_volume 1728.12(4) _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 2014/5 (Sheldrick, 2014)' _diffrn_ambient_temperature 100(2) _diffrn_detector 'Rigaku HyPix-6000 area detector' _diffrn_detector_area_resol_mean 10.0 _diffrn_detector_type 'HPC area detector' _diffrn_measured_fraction_theta_full 0.990 _diffrn_measured_fraction_theta_max 0.961 _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 50.00 75.00 0.50 3.82 -- 47.45 66.00 -96.00 50 2 \w 88.00 176.00 0.50 15.29 -- 105.24 66.00 -96.00 176 3 \w 141.00 168.00 0.50 15.29 -- 105.24 125.00-150.00 54 4 \w 135.00 176.00 0.50 15.29 -- 105.24 77.00 -60.00 82 5 \w 126.00 174.00 0.50 15.29 -- 105.24 45.00 30.00 96 6 \w 131.00 175.00 0.50 15.29 -- 105.24 45.00 0.00 88 7 \w 100.00 134.00 0.50 15.29 -- 105.24 125.00-150.00 68 8 \w 99.00 169.00 0.50 15.29 -- 105.24 61.00-180.00 140 9 \w 89.00 168.00 0.50 15.29 -- 105.24 61.00 -30.00 158 10 \w 94.00 126.00 0.50 15.29 -- 105.24 45.00 0.00 64 11 \w 83.00 123.00 0.50 15.29 -- 105.24 77.00 -60.00 80 12 \w 94.00 161.00 0.50 15.29 -- 105.24 30.00-180.00 134 13 \w 44.00 70.00 0.50 15.29 -- 105.24 -61.00 -60.00 52 14 \w 35.00 61.00 0.50 15.29 -- 105.24 -61.00 -90.00 52 15 \w 34.00 103.00 0.50 15.29 -- 105.24 -77.00-150.00 138 16 \w 34.00 67.00 0.50 15.29 -- 105.24 -61.00-150.00 66 17 \w 34.00 59.00 0.50 15.29 -- 105.24 -61.00-180.00 50 18 \w 40.00 65.00 0.50 15.29 -- 105.24 -61.00 30.00 50 19 \w 41.00 68.00 0.50 15.29 -- 105.24 -61.00 60.00 54 20 \w 47.00 76.00 0.50 15.29 -- 105.24 -66.00 128.00 58 21 \w 46.00 80.00 0.50 15.29 -- 105.24 -77.00 150.00 68 22 \w 3.00 65.00 0.50 3.82 -- 47.45 -66.00 128.00 124 23 \w -25.00 14.00 0.50 3.82 -- -47.45 19.00 -90.00 78 24 \w -46.00 -16.00 0.50 15.29 -- -86.25 45.00 30.00 60 25 \w -41.00 -16.00 0.50 15.29 -- -86.25 45.00 60.00 50 26 \w -61.00 25.00 0.50 3.82 -- -47.45 66.00 -96.00 172 27 \w -70.00 -45.00 0.50 15.29 -- -86.25 66.00 -96.00 50 28 \w -122.00 -73.00 0.50 15.29 -- -86.25 -45.00 30.00 98 29 \w -113.00 -74.00 0.50 15.29 -- -86.25 -45.00 0.00 78 30 \w -117.00 -92.00 0.50 3.82 -- -47.45-125.00 -30.00 50 31 \w -140.00 -73.00 0.50 15.29 -- -86.25 -45.00 60.00 134 32 \w -110.00 -34.00 0.50 3.82 -- -47.45 -66.00 128.00 152 33 \w -156.00-131.00 0.50 15.29 -- -86.25 -94.00-120.00 50 34 \w -112.00 -87.00 0.50 15.29 -- -86.25 -94.00-120.00 50 35 \w -119.00 -90.00 0.50 3.82 -- -47.45-125.00-150.00 58 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'Rigaku XtaLAB Synergy-S' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 0.0329700000 _diffrn_orient_matrix_UB_12 -0.1531620000 _diffrn_orient_matrix_UB_13 -0.0530461000 _diffrn_orient_matrix_UB_21 0.0119336000 _diffrn_orient_matrix_UB_22 -0.0404731000 _diffrn_orient_matrix_UB_23 0.1807845000 _diffrn_orient_matrix_UB_31 -0.0409636000 _diffrn_orient_matrix_UB_32 -0.1350589000 _diffrn_orient_matrix_UB_33 0.0061373000 _diffrn_radiation_monochromator 'multi-layer mirror optics' _diffrn_radiation_probe x-ray _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents 0.0271 _diffrn_reflns_av_unetI/netI 0.0285 _diffrn_reflns_Laue_measured_fraction_full 0.990 _diffrn_reflns_Laue_measured_fraction_max 0.961 _diffrn_reflns_limit_h_max 33 _diffrn_reflns_limit_h_min -35 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_k_min -8 _diffrn_reflns_limit_l_max 10 _diffrn_reflns_limit_l_min -9 _diffrn_reflns_number 9684 _diffrn_reflns_point_group_measured_fraction_full 0.989 _diffrn_reflns_point_group_measured_fraction_max 0.938 _diffrn_reflns_theta_full 67.684 _diffrn_reflns_theta_max 76.409 _diffrn_reflns_theta_min 3.094 _diffrn_source 'microfocus sealed X-ray tube' _diffrn_source_type 'PhotonJet (Cu) X-ray Source' _exptl_absorpt_coefficient_mu 7.648 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.65963 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour black _exptl_crystal_colour_primary black _exptl_crystal_density_diffrn 1.700 _exptl_crystal_description block _exptl_crystal_F_000 892 _exptl_crystal_recrystallization_method 'Slow evaporation from the benzene solution.' _exptl_crystal_size_max 0.047 _exptl_crystal_size_mid 0.038 _exptl_crystal_size_min 0.02 _refine_diff_density_max 0.415 _refine_diff_density_min -0.402 _refine_diff_density_rms 0.062 _refine_ls_abs_structure_details ; Flack x determined using 1453 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; _refine_ls_abs_structure_Flack -0.019(5) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.118 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 237 _refine_ls_number_reflns 3411 _refine_ls_number_restraints 1 _refine_ls_restrained_S_all 1.118 _refine_ls_R_factor_all 0.0208 _refine_ls_R_factor_gt 0.0199 _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^)+(0.0241P)^2^+1.2898P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0512 _refine_ls_wR_factor_ref 0.0515 _reflns_Friedel_coverage 0.808 _reflns_Friedel_fraction_full 0.989 _reflns_Friedel_fraction_max 0.912 _reflns_number_gt 3316 _reflns_number_total 3411 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d1dt02592a2.cif _cod_data_source_block exp_978 _cod_database_code 7708289 _shelx_shelxl_version_number 2018/3 _chemical_oxdiff_formula 'Ru O6 C17 H19' _chemical_oxdiff_usercomment L-Ru(acac)(trop)2 _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 0.862 _shelx_estimated_absorpt_t_min 0.715 _reflns_odcompleteness_completeness 99.05 _reflns_odcompleteness_iscentric 1 _reflns_odcompleteness_theta 66.97 _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: C009(H009), C00C(H00C), C00G(H00G), C00K(H00K), C00O(H00O), C00Q(H00Q), C3(H3), C4(H4), C7(H7), C8(H8), C1(H1) 2.b Idealised Me refined as rotating group: C00I(H00A,H00B,H00D), C00R(H00E,H00F,H00H) ; _shelx_res_file ; TITL exp_978_c.res in C2 exp_978.res created by SHELXL-2018/3 at 09:12:56 on 09-Feb-2021 REM Old TITL exp_978 in C2 #5 REM SHELXT solution in C2 REM R1 0.091, Rweak 0.034, Alpha 0.121, Orientation as input REM Flack x = 0.225 ( 0.011 ) from Parsons' quotients REM Formula found by SHELXT: C25 O11 Ru CELL 1.54184 28.5743 7.3986 8.1753 90 90.911 90 ZERR 4 0.0004 0.0001 0.0001 0 0.001 0 LATT -7 SYMM -X,+Y,-Z SFAC C H O Ru UNIT 76 68 24 4 L.S. 50 PLAN 5 SIZE 0.02 0.038 0.047 TEMP -173(2) CONF BOND $H LIST 6 MORE -1 fmap 2 acta REM REM REM WGHT 0.024100 1.289800 FVAR 0.28570 RU01 4 0.628510 -0.061680 0.521033 11.00000 0.01469 0.02227 = 0.01946 -0.00167 -0.00021 -0.00009 O003 3 0.658392 -0.042331 0.300671 11.00000 0.02021 0.02905 = 0.01759 0.00103 -0.00033 0.00056 O004 3 0.607514 0.194567 0.498861 11.00000 0.01913 0.02552 = 0.02632 -0.00141 -0.00395 -0.00116 O005 3 0.601699 -0.095539 0.749034 11.00000 0.01952 0.02429 = 0.02322 -0.00203 0.00327 0.00256 C009 1 0.633085 -0.581939 1.050500 11.00000 0.02352 0.04108 = 0.02599 0.00478 -0.00362 -0.00189 AFIX 43 H009 2 0.634718 -0.665769 1.138427 11.00000 -1.20000 AFIX 0 O00A 3 0.641337 -0.326804 0.557350 11.00000 0.01916 0.02605 = 0.02133 -0.00300 -0.00156 0.00127 C00B 1 0.702082 -0.005805 0.284046 11.00000 0.02047 0.02354 = 0.02072 0.00136 0.00262 0.00181 C00C 1 0.647516 -0.555954 0.749647 11.00000 0.01712 0.02647 = 0.02725 -0.00361 -0.00263 -0.00170 AFIX 43 H00C 2 0.658995 -0.626332 0.661757 11.00000 -1.20000 AFIX 0 C00D 1 0.727271 0.016801 0.577188 11.00000 0.01619 0.01999 = 0.02483 0.00239 -0.00162 -0.00091 C00G 1 0.734586 0.022340 0.410812 11.00000 0.01854 0.03170 = 0.02600 0.00450 0.00199 -0.00150 AFIX 43 H00G 2 0.765640 0.048603 0.378469 11.00000 -1.20000 AFIX 0 C00I 1 0.767998 0.037160 0.694421 11.00000 0.02329 0.03475 = 0.02641 0.00423 -0.00440 -0.00416 AFIX 137 H00A 2 0.775930 -0.080916 0.741576 11.00000 -1.50000 H00B 2 0.759590 0.120847 0.782103 11.00000 -1.50000 H00D 2 0.795021 0.084821 0.636007 11.00000 -1.50000 AFIX 0 C00J 1 0.635809 -0.378518 0.708355 11.00000 0.01368 0.02605 = 0.01986 -0.00188 -0.00279 -0.00424 C00K 1 0.618755 -0.407078 1.089888 11.00000 0.02406 0.03797 = 0.02480 0.00009 0.00121 -0.00376 AFIX 43 H00K 2 0.614387 -0.384385 1.202997 11.00000 -1.20000 AFIX 0 C00O 1 0.645158 -0.647262 0.898751 11.00000 0.01997 0.02733 = 0.03445 0.00343 -0.00761 -0.00007 AFIX 43 H00O 2 0.652967 -0.771998 0.895270 11.00000 -1.20000 AFIX 0 C00P 1 0.615242 -0.243896 0.817178 11.00000 0.01279 0.02782 = 0.02709 -0.00336 0.00097 -0.00435 C00Q 1 0.610043 -0.262266 0.986605 11.00000 0.02143 0.02795 = 0.02597 -0.00588 0.00287 -0.00254 AFIX 43 H00Q 2 0.598574 -0.157332 1.039620 11.00000 -1.20000 AFIX 0 C00R 1 0.718019 0.006301 0.110538 11.00000 0.02652 0.03790 = 0.02100 0.00329 -0.00130 0.00292 AFIX 137 H00E 2 0.699252 -0.075609 0.041871 11.00000 -1.50000 H00F 2 0.751080 -0.028122 0.105297 11.00000 -1.50000 H00H 2 0.714143 0.130545 0.071039 11.00000 -1.50000 AFIX 0 O1 3 0.565890 -0.096331 0.397619 11.00000 0.01669 0.02546 = 0.02570 -0.00056 -0.00345 0.00166 O2 3 0.687852 -0.009295 0.646933 11.00000 0.01758 0.02540 = 0.02110 -0.00062 -0.00070 -0.00198 C3 1 0.517227 0.465314 0.294453 11.00000 0.02705 0.02145 = 0.02803 0.00579 0.00387 0.00327 AFIX 43 H3 2 0.514642 0.593308 0.292261 11.00000 -1.20000 AFIX 0 C4 1 0.555106 0.397163 0.384509 11.00000 0.02434 0.02551 = 0.02133 -0.00009 0.00300 -0.00571 AFIX 43 H4 2 0.574127 0.485990 0.436773 11.00000 -1.20000 AFIX 0 C5 1 0.569459 0.219399 0.409937 11.00000 0.01741 0.02513 = 0.01652 0.00029 0.00267 -0.00099 C6 1 0.546237 0.054160 0.353422 11.00000 0.01802 0.02410 = 0.01709 0.00088 0.00194 -0.00102 C7 1 0.477454 0.186641 0.196017 11.00000 0.01630 0.03265 = 0.02372 0.00388 -0.00043 -0.00042 AFIX 43 H7 2 0.450914 0.148255 0.133766 11.00000 -1.20000 AFIX 0 C8 1 0.504638 0.048122 0.260672 11.00000 0.02076 0.02337 = 0.02788 -0.00329 0.00212 -0.00184 AFIX 43 H8 2 0.493206 -0.070078 0.238490 11.00000 -1.20000 AFIX 0 C1 1 0.482885 0.372693 0.207861 11.00000 0.02066 0.03262 = 0.02762 0.00737 0.00241 0.00447 AFIX 43 H1 2 0.460526 0.444289 0.150057 11.00000 -1.20000 AFIX 0 HKLF 4 REM exp_978_c.res in C2 REM wR2 = 0.0515, GooF = S = 1.118, Restrained GooF = 1.118 for all data REM R1 = 0.0199 for 3316 Fo > 4sig(Fo) and 0.0208 for all 3411 data REM 237 parameters refined using 1 restraints END WGHT 0.0241 1.2897 REM Highest difference peak 0.415, deepest hole -0.402, 1-sigma level 0.062 Q1 1 0.6270 0.1322 0.5189 11.00000 0.05 0.41 Q2 1 0.6290 -0.2543 0.5175 11.00000 0.05 0.40 Q3 1 0.6521 -0.0599 0.3841 11.00000 0.05 0.35 Q4 1 0.6722 -0.0010 0.5862 11.00000 0.05 0.30 Q5 1 0.5816 -0.0849 0.4633 11.00000 0.05 0.29 ; _shelx_res_checksum 71676 _shelx_hkl_file ; 0 -8 0 196.43 8.11 0 -8 0 191.98 8.55 0 -8 -1 296.47 11.37 0 -8 1 304.32 10.72 0 -8 1 299.33 11.33 0 -8 -1 304.79 11.27 0 -8 -2 203.22 8.54 0 -8 2 201.69 8.11 0 -8 -3 212.51 9.54 0 -8 3 205.37 7.89 0 -8 3 219.42 8.72 0 -8 4 217.13 8.39 0 -8 -4 215.14 8.80 0 -8 5 124.54 5.04 0 -6 0 328.85 12.03 0 -6 0 316.68 13.70 0 -6 0 307.69 12.14 0 -6 0 316.48 11.88 0 -6 -1 198.17 8.96 0 -6 -1 215.67 9.06 0 -6 1 198.03 8.72 0 -6 -1 189.07 8.73 0 -6 1 189.68 9.23 0 -6 1 204.00 8.62 0 -6 -1 208.81 10.48 0 -6 1 210.08 9.12 0 -6 2 230.95 10.12 0 -6 -2 220.17 9.68 0 -6 2 217.35 9.28 0 -6 -2 227.71 9.96 0 -6 -2 221.89 14.43 0 -6 2 230.66 9.38 0 -6 -2 236.11 11.15 0 -6 -3 179.51 8.44 0 -6 3 189.09 7.71 0 -6 3 192.41 9.24 0 -6 -3 183.58 13.49 0 -6 -3 186.96 10.12 0 -6 3 176.06 7.68 0 -6 -4 365.04 19.78 0 -6 4 367.18 13.26 0 -6 -4 390.70 14.58 0 -6 5 290.51 11.06 0 -6 5 296.56 12.12 0 -6 6 135.15 6.40 0 -6 6 133.38 7.03 0 -6 7 67.69 4.14 0 -6 -7 76.15 4.86 0 -4 0 2746.41 82.55 0 -4 0 2732.45 79.13 0 -4 -1 1684.60 53.53 0 -4 -2 912.22 27.71 0 -4 -3 826.68 25.43 0 -4 -3 841.15 30.53 0 -4 -3 811.50 24.83 0 -4 3 769.09 25.08 0 -4 -3 816.41 26.03 0 -4 4 950.85 32.42 0 -4 -4 922.22 34.32 0 -4 4 920.43 28.80 0 -4 -4 905.75 27.87 0 -4 -4 913.64 28.87 0 -4 -4 880.10 29.28 0 -4 4 906.13 28.95 0 -4 5 264.91 14.26 0 -4 -5 266.18 11.53 0 -4 -5 239.67 14.73 0 -4 5 263.04 11.04 0 -4 5 257.64 11.10 0 -4 -6 206.89 9.66 0 -4 6 181.25 8.96 0 -4 6 207.87 12.76 0 -4 -6 173.40 12.38 0 -4 -7 114.11 6.96 0 -4 7 118.14 6.42 0 -4 8 56.94 4.56 0 -4 9 64.38 3.41 0 -2 0 6048.34 173.53 0 -2 -1 1972.32 57.83 0 -2 1 2086.87 58.92 0 -2 2 244.10 10.33 0 -2 -2 277.24 9.86 0 -2 -3 357.29 13.36 0 -2 -3 344.08 11.51 0 -2 -4 497.36 18.83 0 -2 -5 722.02 26.04 0 -2 5 673.35 21.97 0 -2 -5 717.41 25.57 0 -2 5 687.99 22.18 0 -2 -6 62.32 7.27 0 -2 6 67.10 4.80 0 -2 6 65.80 5.13 0 -2 -6 53.93 6.29 0 -2 7 149.38 11.60 0 -2 7 149.76 7.74 0 -2 -7 136.54 10.76 0 -2 8 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1 104.44 7.40 -26 2 1 107.19 6.06 -26 2 1 97.69 6.02 -26 2 1 101.90 6.46 -26 2 0 154.57 7.97 -26 2 0 152.13 8.84 -26 2 0 156.60 7.28 -26 2 0 156.38 7.84 -26 2 -1 58.64 4.59 -26 2 -1 51.38 5.47 -26 2 -1 58.71 6.26 -26 2 -1 55.91 4.47 -26 2 -1 57.36 6.22 -26 2 -2 247.85 9.51 -26 2 -2 249.36 10.87 -26 2 -2 227.02 9.00 -26 2 -2 246.59 11.05 -26 2 -3 447.37 15.09 -26 2 -3 456.02 16.77 -26 2 -3 426.82 15.11 -26 2 -3 473.02 16.46 -26 2 -3 447.85 16.84 -26 2 -4 428.41 13.88 -26 2 -4 395.53 14.13 -26 2 -4 433.12 15.53 -26 2 -4 396.16 14.91 -26 2 -5 169.14 6.31 -26 2 -5 157.13 6.71 -26 2 -5 157.83 7.49 -26 2 -5 151.42 6.63 -26 2 -6 164.60 6.39 26 2 6 166.15 6.25 -26 4 5 11.60 2.31 -26 4 4 0.61 2.59 -26 4 4 0.14 3.09 -26 4 3 6.89 3.20 -26 4 3 7.83 4.06 -26 4 2 64.21 4.88 -26 4 2 78.63 4.83 -26 4 1 68.16 5.45 -26 4 1 72.87 5.93 -26 4 1 66.04 4.45 -26 4 0 303.15 12.16 -26 4 0 299.68 12.29 -26 4 -1 120.58 7.48 -26 4 -1 130.60 7.48 -26 4 -1 133.82 7.00 -26 4 -2 175.90 8.44 -26 4 -2 166.50 6.98 -26 4 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16.56 -27 -3 -5 131.90 6.08 27 -1 -6 30.96 2.28 -27 -1 6 40.47 3.12 -27 -1 5 339.33 11.69 -27 -1 5 342.18 11.62 -27 -1 4 203.95 8.84 -27 -1 4 201.59 8.62 -27 -1 4 212.81 8.27 -27 -1 3 184.82 8.74 -27 -1 3 178.84 8.50 -27 -1 3 189.83 8.40 -27 -1 2 406.13 14.25 -27 -1 2 384.43 13.89 -27 -1 2 393.12 14.18 -27 -1 2 354.17 13.67 -27 -1 1 427.28 15.90 -27 -1 1 447.93 16.10 -27 -1 1 474.58 16.71 -27 -1 0 219.55 9.23 -27 -1 0 222.45 9.94 -27 -1 0 219.98 9.64 -27 -1 0 233.03 10.17 -27 -1 0 220.22 9.52 -27 -1 0 235.39 10.71 -27 -1 -1 365.87 13.73 -27 -1 -1 405.73 14.48 -27 -1 -1 393.91 15.08 -27 -1 -1 387.88 14.79 -27 -1 -1 408.38 15.72 -27 -1 -2 368.42 13.23 -27 -1 -2 378.07 14.72 -27 -1 -2 368.75 14.45 -27 -1 -3 667.64 21.24 -27 -1 -3 663.28 22.59 -27 -1 -3 641.18 23.00 -27 -1 -4 406.17 13.91 -27 -1 -4 424.45 15.52 -27 -1 -4 411.36 15.67 -27 -1 -5 238.75 8.62 -27 -1 -5 241.34 9.84 -27 -1 -6 97.59 4.37 -27 1 6 36.08 3.14 -27 1 6 36.22 3.03 -27 1 6 32.47 2.83 -27 1 5 279.20 10.28 -27 1 5 267.93 10.16 -27 1 4 207.85 9.13 -27 1 4 218.57 9.15 -27 1 4 217.82 9.25 -27 1 3 158.19 7.63 -27 1 3 166.41 8.05 -27 1 3 166.82 8.05 -27 1 2 355.93 13.71 -27 1 2 351.30 13.48 -27 1 2 365.84 13.41 -27 1 2 360.49 13.83 -27 1 1 421.34 15.30 -27 1 1 385.88 14.49 -27 1 1 378.86 14.51 -27 1 1 416.53 14.94 -27 1 0 223.03 9.43 -27 1 0 228.97 9.42 -27 1 0 239.78 10.73 -27 1 0 227.94 9.76 -27 1 0 225.44 9.72 -27 1 0 237.85 10.04 -27 1 -1 360.23 12.83 -27 1 -1 338.24 13.23 -27 1 -1 347.83 12.85 -27 1 -2 377.89 13.54 -27 1 -2 371.46 14.36 -27 1 -2 383.56 15.01 -27 1 -2 391.71 15.53 -27 1 -3 678.09 21.72 -27 1 -3 673.57 23.01 -27 1 -3 682.41 23.44 -27 1 -4 397.70 13.76 -27 1 -4 428.33 15.32 -27 1 -4 400.33 15.04 -27 1 -5 220.74 8.15 -27 1 -5 229.43 9.36 -27 1 -5 221.51 8.78 -27 1 -6 149.05 6.16 -27 3 5 143.41 5.52 -27 3 5 153.04 6.32 -27 3 4 193.65 7.99 -27 3 4 198.84 7.43 -27 3 4 184.38 7.13 -27 3 4 200.83 8.27 -27 3 3 161.71 7.97 -27 3 3 156.83 6.75 -27 3 3 168.31 6.75 -27 3 3 163.87 7.72 -27 3 2 154.32 6.78 -27 3 2 159.26 6.88 -27 3 2 168.77 7.76 -27 3 1 381.61 13.93 -27 3 1 384.10 13.79 -27 3 0 333.15 12.96 -27 3 0 332.38 13.50 -27 3 0 335.67 12.19 -27 3 -1 207.90 9.74 -27 3 -1 216.60 10.10 -27 3 -1 203.85 9.68 -27 3 -2 327.79 12.45 -27 3 -2 320.98 12.09 -27 3 -3 409.93 13.86 -27 3 -3 468.86 15.79 -27 3 -3 426.29 14.23 -27 3 -3 456.06 15.12 -27 3 -3 432.44 15.49 -27 3 -4 479.28 15.61 -27 3 -4 503.81 16.69 -27 3 -4 483.26 16.00 -27 3 -5 113.58 4.71 -27 3 -5 114.15 5.20 -27 5 2 124.01 6.11 -27 5 1 260.20 9.85 -27 5 1 275.92 10.19 -27 5 0 215.78 8.89 -27 5 0 230.23 8.89 -27 5 0 221.77 8.44 -27 5 -1 334.21 11.53 -27 5 -1 299.99 10.45 -27 5 -2 188.98 7.40 -27 5 -3 227.00 8.35 28 -4 -4 239.10 8.68 28 -4 -4 264.97 8.72 28 -4 -3 138.08 6.18 28 -4 -3 140.27 6.04 28 -4 -2 117.74 6.05 28 -4 -2 128.17 5.89 28 -4 -1 91.57 5.47 28 -4 -1 88.21 4.43 28 -4 -1 93.57 5.11 28 -4 0 101.21 5.84 28 -4 0 107.61 5.34 28 -4 0 102.91 5.45 28 -4 1 107.91 5.52 28 -4 1 112.32 5.46 28 -4 2 47.87 3.72 28 -4 2 44.16 3.27 -28 -4 -2 52.47 4.45 28 -4 3 82.76 4.24 -28 -4 -3 87.32 5.11 -28 -4 -4 7.39 2.51 -28 -2 5 228.41 7.92 -28 -2 5 229.76 7.95 28 -2 -4 341.83 12.02 -28 -2 4 360.55 12.45 -28 -2 4 363.60 12.30 28 -2 -3 159.25 6.90 -28 -2 3 145.18 7.16 -28 -2 3 161.10 7.08 -28 -2 2 333.79 12.47 -28 -2 2 328.81 12.03 -28 -2 1 425.55 14.67 -28 -2 1 410.28 14.18 -28 -2 1 377.86 14.28 -28 -2 0 547.12 18.55 -28 -2 0 539.64 19.19 28 -2 0 548.02 17.92 -28 -2 -1 551.92 18.14 -28 -2 -1 527.30 18.49 -28 -2 -1 563.90 19.88 28 -2 1 571.46 18.00 -28 -2 -2 324.55 11.49 -28 -2 -2 314.25 12.46 -28 -2 -2 325.15 13.25 -28 -2 -3 124.48 5.69 -28 -2 -3 114.76 6.92 -28 -2 -4 66.74 3.80 -28 -2 -4 65.20 5.26 -28 -2 -4 70.98 5.78 -28 -2 -5 38.20 3.79 -28 0 6 414.72 13.29 -28 0 5 272.82 10.05 -28 0 5 271.42 9.66 -28 0 4 140.68 7.05 -28 0 4 146.02 7.10 -28 0 4 147.39 6.98 -28 0 3 85.44 5.97 -28 0 3 90.12 5.79 -28 0 3 73.80 5.33 -28 0 3 85.27 5.71 -28 0 2 91.01 6.25 -28 0 2 89.97 6.02 -28 0 2 83.05 6.15 -28 0 2 92.53 6.25 -28 0 2 97.45 6.20 -28 0 1 340.25 12.99 -28 0 1 333.85 12.76 -28 0 1 331.52 13.31 -28 0 1 337.56 13.64 -28 0 0 222.86 9.62 -28 0 0 244.64 10.07 -28 0 0 221.83 9.82 -28 0 0 245.08 10.83 -28 0 0 247.74 11.21 -28 0 -1 247.18 9.76 -28 0 -1 237.28 10.11 -28 0 -1 234.89 10.96 -28 0 -1 247.28 10.66 -28 0 -1 233.78 11.42 -28 0 -2 69.20 4.80 -28 0 -2 70.22 6.26 -28 0 -3 114.46 5.74 -28 0 -3 109.43 7.19 -28 0 -3 108.91 7.76 -28 0 -4 56.55 3.83 -28 0 -4 56.87 5.60 -28 0 -5 11.78 2.15 -28 0 -5 12.01 3.50 -28 0 -5 16.31 3.33 28 0 6 2.57 2.05 -28 2 6 215.30 7.36 -28 2 6 234.28 7.48 -28 2 5 231.68 8.24 -28 2 5 238.02 8.52 -28 2 4 349.79 12.22 -28 2 4 344.21 12.05 -28 2 3 141.91 7.16 -28 2 3 142.10 6.80 -28 2 3 140.90 6.70 -28 2 3 144.01 7.23 -28 2 2 312.25 12.39 -28 2 2 315.06 11.63 -28 2 2 303.92 11.50 -28 2 2 324.18 12.20 -28 2 1 451.11 16.71 -28 2 1 452.93 15.56 -28 2 1 456.73 15.56 -28 2 1 451.18 16.05 -28 2 0 562.51 19.32 -28 2 0 564.55 18.87 -28 2 -1 540.93 18.11 -28 2 -1 562.16 19.11 -28 2 -1 565.74 19.64 -28 2 -2 325.41 11.74 -28 2 -2 344.08 13.05 -28 2 -2 345.46 13.26 -28 2 -2 322.28 13.55 -28 2 -3 102.95 5.09 -28 2 -3 102.18 6.53 -28 2 -3 103.27 6.45 -28 2 -3 103.84 6.73 -28 2 -4 65.61 3.78 -28 2 -4 66.58 4.96 -28 2 -5 44.00 3.81 -28 4 4 236.27 8.43 -28 4 4 250.38 8.45 -28 4 3 139.03 6.35 -28 4 3 132.41 5.75 -28 4 2 93.52 5.75 -28 4 2 92.49 4.75 -28 4 1 73.45 4.83 -28 4 1 87.23 5.77 -28 4 0 111.56 6.20 -28 4 0 127.78 6.87 -28 4 0 113.83 6.44 -28 4 -1 167.53 7.76 -28 4 -1 161.78 7.41 -28 4 -2 51.95 4.65 -28 4 -2 53.76 3.84 -28 4 -2 48.77 4.46 -28 4 -3 64.11 4.01 -28 4 -4 4.93 2.06 29 -5 -2 27.88 2.37 29 -5 -1 5.26 2.19 29 -5 0 31.69 2.62 29 -5 1 11.48 1.80 29 -3 -5 203.23 6.88 29 -3 -4 120.32 5.01 29 -3 -3 64.46 4.05 -29 -3 3 64.57 3.83 29 -3 -2 33.65 3.49 -29 -3 2 41.52 3.47 29 -3 -2 32.36 3.61 29 -3 -1 7.71 2.35 29 -3 -1 2.66 2.91 29 -3 0 12.92 3.02 29 -3 0 15.04 3.09 29 -3 1 39.29 3.72 29 -3 1 43.17 3.57 -29 -3 -1 39.48 4.62 29 -3 2 12.70 2.97 -29 -3 -2 19.24 4.28 -29 -3 -3 24.09 4.11 -29 -1 6 173.75 5.95 -29 -1 5 198.67 7.60 -29 -1 5 201.43 7.56 -29 -1 4 34.88 3.90 -29 -1 4 29.84 3.59 -29 -1 3 70.22 5.30 -29 -1 3 88.95 5.37 -29 -1 2 77.31 5.46 -29 -1 1 54.27 4.78 -29 -1 1 60.47 5.12 -29 -1 1 61.69 5.42 -29 -1 0 -2.60 3.91 -29 -1 0 5.42 4.22 -29 -1 0 3.49 4.50 -29 -1 -1 7.60 3.17 -29 -1 -1 11.95 4.47 -29 -1 -1 9.34 3.77 -29 -1 -1 12.18 4.96 -29 -1 -2 15.19 3.24 -29 -1 -2 11.71 4.04 -29 -1 -2 20.59 5.10 -29 -1 -3 32.95 3.37 -29 -1 -3 30.61 4.64 -29 -1 -3 32.11 5.33 -29 -1 -4 56.75 3.53 -29 -1 -4 58.92 5.01 -29 -1 -4 54.49 5.18 -29 -1 -5 48.15 3.80 -29 1 6 186.04 6.16 -29 1 6 164.86 5.92 -29 1 5 189.56 7.40 -29 1 5 184.66 7.21 -29 1 5 195.08 7.25 -29 1 4 41.46 3.92 -29 1 4 45.95 3.86 -29 1 4 40.58 4.07 -29 1 3 77.15 5.18 -29 1 3 70.38 4.97 -29 1 2 67.38 5.05 -29 1 2 64.91 5.06 -29 1 2 75.80 5.73 -29 1 1 73.84 5.23 -29 1 1 74.91 5.32 -29 1 1 79.26 6.36 -29 1 1 77.34 5.79 -29 1 0 6.44 3.41 -29 1 0 3.16 4.31 -29 1 0 3.71 4.84 -29 1 -1 4.80 3.06 -29 1 -1 8.06 3.03 -29 1 -2 18.78 3.21 -29 1 -2 12.22 4.78 -29 1 -2 14.57 5.32 -29 1 -3 30.89 3.38 -29 1 -3 38.87 5.00 -29 1 -3 32.55 5.21 -29 1 -4 65.09 3.88 -29 1 -4 67.82 5.24 -29 1 -4 69.34 5.19 -29 1 -5 56.72 4.13 -29 1 -5 48.84 3.39 -29 3 5 189.19 6.63 -29 3 4 97.70 4.84 -29 3 3 60.23 4.42 -29 3 3 53.48 3.29 -29 3 3 59.57 4.18 -29 3 2 46.55 4.76 -29 3 2 44.06 4.14 -29 3 1 10.18 3.32 -29 3 1 20.04 4.37 -29 3 0 18.05 3.65 -29 3 0 14.20 4.23 -29 3 -1 45.83 4.48 -29 3 -1 44.87 4.84 -29 3 -2 18.26 3.94 -29 3 -2 15.80 3.74 -29 3 -2 15.06 4.20 -29 3 -3 20.54 3.75 -29 3 -3 16.04 3.48 -29 3 -4 50.04 3.75 -29 3 -4 38.29 2.81 -29 5 2 12.80 2.35 -29 5 2 17.99 2.28 -29 5 1 1.00 2.25 -29 5 1 1.88 1.98 -29 5 0 29.05 2.67 -29 5 0 27.27 2.42 -29 5 -1 14.36 2.41 -29 5 -1 14.17 2.60 -29 5 -2 5.79 1.87 30 -4 -3 13.99 2.26 30 -4 -2 152.66 6.08 30 -4 -1 84.02 4.37 30 -4 0 101.39 4.71 30 -4 1 56.71 3.28 -30 -4 -3 135.33 5.29 -30 -2 4 7.24 2.39 -30 -2 4 10.69 2.31 -30 -2 3 5.67 2.83 -30 -2 3 3.41 2.56 -30 -2 2 72.77 4.73 -30 -2 2 69.09 4.48 -30 -2 1 91.60 5.61 30 -2 -1 99.51 5.12 -30 -2 0 135.74 7.11 30 -2 0 128.55 5.92 -30 -2 -1 79.48 5.87 -30 -2 -2 281.16 9.87 -30 -2 -2 272.09 11.31 -30 -2 -3 278.31 9.53 -30 -2 -4 259.46 9.86 -30 -2 -5 123.48 4.90 -30 0 5 1.66 2.15 -30 0 4 4.32 2.67 -30 0 4 7.52 3.06 -30 0 4 8.78 2.95 -30 0 3 2.83 3.18 -30 0 3 3.43 3.46 -30 0 3 -0.45 3.19 -30 0 2 49.32 4.65 -30 0 2 40.86 4.36 -30 0 2 49.93 4.54 -30 0 1 258.75 10.45 -30 0 1 267.32 10.34 -30 0 1 253.28 10.74 -30 0 1 259.01 10.96 -30 0 0 170.30 7.61 -30 0 0 149.60 8.07 -30 0 0 148.02 7.01 -30 0 0 151.59 8.25 -30 0 -1 308.07 11.47 -30 0 -1 323.93 12.56 -30 0 -1 316.87 12.18 -30 0 -1 309.76 13.01 -30 0 -2 304.65 11.00 -30 0 -2 302.54 11.99 -30 0 -3 117.96 5.50 -30 0 -3 127.92 6.97 -30 0 -3 114.41 7.07 -30 0 -4 421.43 13.74 -30 0 -4 440.99 14.90 -30 0 -4 421.30 14.80 -30 0 -5 137.30 5.88 -30 0 -5 132.22 5.41 -30 2 5 8.10 1.82 -30 2 5 7.91 1.56 -30 2 4 8.21 2.34 -30 2 4 14.24 2.31 -30 2 3 7.17 3.15 -30 2 3 7.86 2.72 -30 2 3 5.24 2.59 -30 2 2 53.95 4.59 -30 2 2 49.65 3.84 -30 2 2 51.29 4.05 -30 2 2 49.84 4.46 -30 2 1 89.49 6.02 -30 2 1 82.73 4.82 -30 2 1 90.36 6.23 -30 2 1 88.19 5.50 -30 2 0 139.34 6.15 -30 2 0 140.20 7.60 -30 2 -1 95.16 5.53 -30 2 -1 105.10 6.58 -30 2 -2 238.27 9.03 -30 2 -2 261.76 10.43 -30 2 -2 262.39 10.69 -30 2 -3 302.08 10.26 -30 2 -3 308.16 11.58 -30 2 -4 283.99 9.85 -30 2 -4 243.51 9.31 -30 2 -5 115.78 4.65 -30 4 3 9.32 2.15 -30 4 2 144.56 6.27 -30 4 1 78.46 4.79 -30 4 0 97.04 5.17 -30 4 -1 88.29 4.75 -30 4 -1 93.48 4.72 -30 4 -1 90.36 5.27 -30 4 -2 149.01 6.23 -30 4 -2 154.78 6.41 -30 4 -3 174.00 6.51 31 -3 -4 93.16 3.83 31 -3 -3 67.59 3.64 31 -3 -2 73.28 4.02 31 -3 -1 395.09 12.97 31 -3 0 508.00 16.04 31 -3 0 506.30 16.01 31 -3 1 231.56 8.45 31 -3 2 190.14 7.09 -31 -3 -2 185.24 7.58 -31 -3 -3 192.80 7.47 -31 -1 5 170.58 5.93 -31 -1 5 166.25 5.85 -31 -1 4 156.15 6.36 -31 -1 4 155.31 6.22 -31 -1 3 149.17 6.38 -31 -1 2 72.27 4.72 -31 -1 1 365.52 12.80 -31 -1 0 656.85 20.66 -31 -1 0 621.06 20.70 -31 -1 0 621.37 21.13 -31 -1 -1 445.17 16.10 -31 -1 -2 298.65 10.31 -31 -1 -2 274.06 10.74 -31 -1 -2 289.98 11.56 -31 -1 -3 300.36 10.23 -31 -1 -3 298.53 11.01 -31 -1 -4 195.43 7.85 -31 -1 -4 211.52 8.18 -31 1 5 149.39 5.26 -31 1 5 132.86 5.03 -31 1 4 154.48 6.25 -31 1 4 148.23 6.15 -31 1 4 165.05 6.38 -31 1 3 143.97 6.34 -31 1 3 144.02 6.20 -31 1 3 130.51 6.18 -31 1 2 70.06 4.63 -31 1 2 67.05 4.55 -31 1 2 67.18 4.96 -31 1 1 350.79 12.51 -31 1 1 360.68 13.21 -31 1 1 349.04 13.23 -31 1 0 654.53 20.85 -31 1 0 665.22 21.81 -31 1 0 635.53 21.04 -31 1 0 653.95 22.00 -31 1 -1 483.06 16.76 -31 1 -1 495.16 17.46 -31 1 -2 320.10 11.32 -31 1 -2 329.35 12.51 -31 1 -2 340.06 12.44 -31 1 -2 336.07 12.89 -31 1 -3 287.26 10.05 -31 1 -3 297.91 11.24 -31 1 -3 307.31 11.48 -31 1 -4 233.37 8.68 -31 3 4 119.56 4.54 -31 3 3 90.49 4.31 -31 3 1 396.53 13.83 -31 3 0 538.98 17.85 -31 3 -1 250.70 9.55 -31 3 -1 245.39 9.93 -31 3 -2 201.39 7.79 -31 3 -2 199.59 8.23 -31 3 -3 198.75 7.36 -31 3 -3 173.37 6.91 32 -2 -4 272.91 8.79 -32 -2 3 231.09 8.22 32 -2 -3 242.83 8.21 -32 -2 2 344.54 11.49 32 -2 -2 334.17 11.23 32 -2 -1 318.73 10.65 32 -2 0 275.80 9.48 -32 -2 -1 208.14 8.45 -32 -2 -2 125.78 6.18 -32 -2 -3 35.26 3.41 -32 -2 -4 3.97 1.77 -32 0 4 74.32 3.90 -32 0 4 78.11 3.83 -32 0 3 214.79 8.28 -32 0 3 225.55 8.23 -32 0 2 254.62 9.60 -32 0 1 86.38 5.15 -32 0 1 90.98 5.44 -32 0 1 87.66 5.38 -32 0 0 47.06 4.65 -32 0 0 46.05 4.77 -32 0 -1 156.96 7.57 -32 0 -1 158.83 7.97 -32 0 -2 44.95 3.99 -32 0 -3 22.47 2.30 -32 0 -3 24.98 3.41 -32 0 -3 28.82 4.00 -32 0 -4 4.31 2.22 -32 0 -4 5.31 2.38 -32 2 3 257.49 8.63 -32 2 3 265.18 9.18 -32 2 2 302.33 10.37 -32 2 2 333.28 11.33 -32 2 1 299.28 11.03 -32 2 1 289.21 11.01 -32 2 0 301.41 11.59 -32 2 -1 184.33 7.94 -32 2 -1 175.40 7.57 -32 2 -2 138.08 6.43 -32 2 -2 144.74 6.92 -32 2 -3 33.59 3.28 -32 2 -3 35.81 3.39 -32 2 -4 -0.45 1.54 -32 4 1 119.66 4.74 -32 4 1 107.35 4.77 -32 4 0 92.83 4.14 -32 4 0 97.24 4.61 -32 4 -1 102.64 4.47 -33 -1 4 62.59 2.88 33 -1 -2 12.54 1.94 -33 -1 1 19.06 3.05 -33 -1 0 0.90 2.97 -33 -1 -1 5.69 3.20 -33 -1 -2 22.61 3.60 -33 1 3 31.00 2.54 -33 1 2 11.93 2.42 -33 1 2 14.95 2.75 -33 1 1 11.67 2.53 -33 1 1 10.32 3.09 -33 1 1 12.97 3.09 -33 1 0 3.14 3.30 -33 1 0 0.15 3.37 -33 1 -1 4.66 3.57 -33 1 -2 34.07 3.38 -33 1 -2 33.04 3.93 -33 1 -3 44.42 3.26 -33 1 -3 50.94 3.65 -33 3 2 27.26 2.44 -33 3 1 7.75 2.42 -33 3 1 4.47 2.30 -33 3 0 4.96 2.39 -33 3 0 -0.44 2.63 -33 3 -1 19.93 2.49 -33 3 -1 15.20 2.26 -33 3 -1 19.80 2.75 -33 3 -2 29.03 2.40 -33 3 -2 28.05 2.47 -34 0 3 25.27 2.26 -34 0 2 30.89 2.77 -34 0 0 154.81 6.57 -34 0 -1 101.05 5.33 -34 0 -2 164.30 6.85 -34 0 -3 54.65 3.19 -34 2 2 12.89 1.97 -34 2 1 13.60 2.54 -34 2 1 8.37 2.21 -34 2 0 137.01 5.96 -34 2 -2 114.47 4.90 -35 1 0 281.55 9.50 -35 1 -1 158.05 6.18 0 0 0 0.00 0.00 TITL exp_978 in C2 REM C2 (#5 in standard setting) CELL 1.54184 28.574322 7.398582 8.175337 90.0000 90.9115 90.0000 ZERR 4.00 0.000369 0.000102 0.000122 0.0000 0.0013 0.0000 LATT -7 SYMM -x, y,-z SFAC C H O Ru UNIT 68.00 76.00 24.00 4.00 TREF HKLF 4 END _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 92647 _olex2_exptl_crystal_mounting_method loop _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 1.471 _oxdiff_exptl_absorpt_empirical_full_min 0.618 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z' '-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 Ru01 Ru 0.62851(2) -0.06168(4) 0.52103(3) 0.01881(9) Uani 1 1 d . . . . . O003 O 0.65839(8) -0.0423(6) 0.3007(3) 0.0223(6) Uani 1 1 d . . . . . O004 O 0.60751(9) 0.1946(4) 0.4989(3) 0.0237(6) Uani 1 1 d . . . . . O005 O 0.60170(9) -0.0955(4) 0.7490(3) 0.0223(7) Uani 1 1 d . . . . . C009 C 0.63309(13) -0.5819(10) 1.0505(5) 0.0302(11) Uani 1 1 d . . . . . H009 H 0.634718 -0.665769 1.138427 0.036 Uiso 1 1 calc R U . . . O00A O 0.64134(10) -0.3268(4) 0.5574(3) 0.0222(6) Uani 1 1 d . . . . . C00B C 0.70208(13) -0.0058(5) 0.2840(5) 0.0216(8) Uani 1 1 d . . . . . C00C C 0.64752(11) -0.5560(9) 0.7496(4) 0.0236(7) Uani 1 1 d . . . . . H00C H 0.658995 -0.626332 0.661757 0.028 Uiso 1 1 calc R U . . . C00D C 0.72727(12) 0.0168(5) 0.5772(5) 0.0204(7) Uani 1 1 d . . . . . C00G C 0.73459(14) 0.0223(6) 0.4108(5) 0.0254(8) Uani 1 1 d . . . . . H00G H 0.765640 0.048603 0.378469 0.030 Uiso 1 1 calc R U . . . C00I C 0.76800(14) 0.0372(6) 0.6944(5) 0.0282(9) Uani 1 1 d . . . . . H00A H 0.775930 -0.080916 0.741576 0.042 Uiso 1 1 calc R U . . . H00B H 0.759590 0.120847 0.782103 0.042 Uiso 1 1 calc R U . . . H00D H 0.795021 0.084821 0.636007 0.042 Uiso 1 1 calc R U . . . C00J C 0.63581(13) -0.3785(5) 0.7084(5) 0.0199(7) Uani 1 1 d . . . . . C00K C 0.61875(15) -0.4071(6) 1.0899(6) 0.0289(9) Uani 1 1 d . . . . . H00K H 0.614387 -0.384385 1.202997 0.035 Uiso 1 1 calc R U . . . C00O C 0.64516(14) -0.6473(6) 0.8988(5) 0.0273(9) Uani 1 1 d . . . . . H00O H 0.652967 -0.771998 0.895270 0.033 Uiso 1 1 calc R U . . . C00P C 0.61524(12) -0.2439(5) 0.8172(5) 0.0226(8) Uani 1 1 d . . . . . C00Q C 0.61004(14) -0.2623(6) 0.9866(5) 0.0251(8) Uani 1 1 d . . . . . H00Q H 0.598574 -0.157332 1.039620 0.030 Uiso 1 1 calc R U . . . C00R C 0.71802(15) 0.0063(6) 0.1105(5) 0.0285(9) Uani 1 1 d . . . . . H00E H 0.699252 -0.075609 0.041871 0.043 Uiso 1 1 calc R U . . . H00F H 0.751080 -0.028122 0.105297 0.043 Uiso 1 1 calc R U . . . H00H H 0.714143 0.130545 0.071039 0.043 Uiso 1 1 calc R U . . . O1 O 0.56589(9) -0.0963(4) 0.3976(3) 0.0227(7) Uani 1 1 d . . . . . O2 O 0.68785(9) -0.0093(3) 0.6469(3) 0.0214(6) Uani 1 1 d . . . . . C3 C 0.51723(13) 0.4653(6) 0.2945(5) 0.0255(9) Uani 1 1 d . . . . . H3 H 0.514642 0.593308 0.292261 0.031 Uiso 1 1 calc R U . . . C4 C 0.55511(14) 0.3972(5) 0.3845(5) 0.0237(10) Uani 1 1 d . . . . . H4 H 0.574127 0.485990 0.436773 0.028 Uiso 1 1 calc R U . . . C5 C 0.56946(13) 0.2194(5) 0.4099(5) 0.0197(7) Uani 1 1 d . . . . . C6 C 0.54624(13) 0.0542(5) 0.3534(5) 0.0197(7) Uani 1 1 d . . . . . C7 C 0.47745(13) 0.1866(6) 0.1960(5) 0.0242(8) Uani 1 1 d . . . . . H7 H 0.450914 0.148255 0.133766 0.029 Uiso 1 1 calc R U . . . C8 C 0.50464(13) 0.0481(5) 0.2607(5) 0.0240(8) Uani 1 1 d . . . . . H8 H 0.493206 -0.070078 0.238490 0.029 Uiso 1 1 calc R U . . . C1 C 0.48289(14) 0.3727(6) 0.2079(5) 0.0269(9) Uani 1 1 d . . . . . H1 H 0.460526 0.444289 0.150057 0.032 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 Ru01 0.01469(12) 0.02227(13) 0.01946(13) -0.00167(15) -0.00021(8) -0.00009(14) O003 0.0202(10) 0.0291(18) 0.0176(11) 0.0010(14) -0.0003(8) 0.0006(14) O004 0.0191(13) 0.0255(14) 0.0263(14) -0.0014(11) -0.0040(12) -0.0012(11) O005 0.0195(11) 0.024(2) 0.0232(12) -0.0020(11) 0.0033(9) 0.0026(10) C009 0.0235(16) 0.041(3) 0.0260(18) 0.005(2) -0.0036(13) -0.002(2) O00A 0.0192(13) 0.0261(14) 0.0213(14) -0.0030(11) -0.0016(11) 0.0013(11) C00B 0.0205(17) 0.024(2) 0.0207(19) 0.0014(13) 0.0026(14) 0.0018(12) C00C 0.0171(13) 0.0265(17) 0.0273(16) -0.004(3) -0.0026(12) -0.002(2) C00D 0.0162(17) 0.0200(16) 0.025(2) 0.0024(15) -0.0016(14) -0.0009(14) C00G 0.0185(18) 0.032(2) 0.026(2) 0.0045(16) 0.0020(16) -0.0015(15) C00I 0.0233(19) 0.035(2) 0.026(2) 0.0042(17) -0.0044(17) -0.0042(17) C00J 0.0137(16) 0.0260(19) 0.0199(19) -0.0019(15) -0.0028(14) -0.0042(13) C00K 0.024(2) 0.038(3) 0.025(2) 0.0001(18) 0.0012(17) -0.0038(17) C00O 0.0200(19) 0.027(2) 0.034(2) 0.0034(17) -0.0076(17) -0.0001(15) C00P 0.0128(16) 0.028(2) 0.027(2) -0.0034(16) 0.0010(14) -0.0043(14) C00Q 0.0214(18) 0.028(2) 0.026(2) -0.0059(16) 0.0029(16) -0.0025(15) C00R 0.0265(19) 0.038(2) 0.021(2) 0.0033(16) -0.0013(16) 0.0029(16) O1 0.0167(11) 0.025(2) 0.0257(13) -0.0006(11) -0.0035(9) 0.0017(11) O2 0.0176(12) 0.0254(17) 0.0211(13) -0.0006(10) -0.0007(10) -0.0020(9) C3 0.0271(17) 0.021(3) 0.0280(18) 0.0058(16) 0.0039(14) 0.0033(16) C4 0.0243(17) 0.026(3) 0.0213(18) -0.0001(14) 0.0030(14) -0.0057(14) C5 0.0174(16) 0.0251(19) 0.0165(18) 0.0003(14) 0.0027(14) -0.0010(14) C6 0.0180(17) 0.0241(19) 0.0171(19) 0.0009(15) 0.0019(15) -0.0010(15) C7 0.0163(17) 0.033(2) 0.024(2) 0.0039(17) -0.0004(15) -0.0004(15) C8 0.0208(18) 0.023(2) 0.028(2) -0.0033(16) 0.0021(16) -0.0018(15) C1 0.0207(18) 0.033(2) 0.028(2) 0.0074(16) 0.0024(16) 0.0045(15) 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' 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 O003 Ru01 O005 175.81(14) . . ? O003 Ru01 O00A 97.03(14) . . ? O003 Ru01 O1 87.01(10) . . ? O004 Ru01 O003 88.99(14) . . ? O004 Ru01 O005 94.75(12) . . ? O004 Ru01 O00A 172.30(11) . . ? O004 Ru01 O1 79.39(11) . . ? O004 Ru01 O2 96.51(10) . . ? O005 Ru01 O1 95.53(10) . . ? O00A Ru01 O005 79.41(11) . . ? O00A Ru01 O1 96.07(11) . . ? O2 Ru01 O003 94.49(10) . . ? O2 Ru01 O005 83.21(10) . . ? O2 Ru01 O00A 87.84(10) . . ? O2 Ru01 O1 175.62(11) . . ? C00B O003 Ru01 122.4(2) . . ? C5 O004 Ru01 115.4(2) . . ? C00P O005 Ru01 112.6(2) . . ? C00K C009 H009 116.2 . . ? C00O C009 H009 116.2 . . ? C00O C009 C00K 127.6(5) . . ? C00J O00A Ru01 113.6(2) . . ? O003 C00B C00G 126.0(4) . . ? O003 C00B C00R 115.0(3) . . ? C00G C00B C00R 119.0(3) . . ? C00J C00C H00C 114.7 . . ? C00J C00C C00O 130.7(4) . . ? C00O C00C H00C 114.7 . . ? C00G C00D C00I 119.8(4) . . ? O2 C00D C00G 126.1(3) . . ? O2 C00D C00I 114.0(4) . . ? C00B C00G H00G 115.9 . . ? C00D C00G C00B 128.2(4) . . ? C00D C00G H00G 115.9 . . ? C00D C00I H00A 109.5 . . ? C00D C00I H00B 109.5 . . ? C00D C00I H00D 109.5 . . ? H00A C00I H00B 109.5 . . ? H00A C00I H00D 109.5 . . ? H00B C00I H00D 109.5 . . ? O00A C00J C00C 118.2(3) . . ? O00A C00J C00P 115.5(3) . . ? C00C C00J C00P 126.2(4) . . ? C009 C00K H00K 115.6 . . ? C00Q C00K C009 128.8(4) . . ? C00Q C00K H00K 115.6 . . ? C009 C00O C00C 129.2(5) . . ? C009 C00O H00O 115.4 . . ? C00C C00O H00O 115.4 . . ? O005 C00P C00J 115.9(4) . . ? O005 C00P C00Q 118.3(4) . . ? C00Q C00P C00J 125.7(4) . . ? C00K C00Q C00P 131.1(4) . . ? C00K C00Q H00Q 114.5 . . ? C00P C00Q H00Q 114.5 . . ? C00B C00R H00E 109.5 . . ? C00B C00R H00F 109.5 . . ? C00B C00R H00H 109.5 . . ? H00E C00R H00F 109.5 . . ? H00E C00R H00H 109.5 . . ? H00F C00R H00H 109.5 . . ? C6 O1 Ru01 113.6(2) . . ? C00D O2 Ru01 122.7(2) . . ? C4 C3 H3 115.5 . . ? C1 C3 H3 115.5 . . ? C1 C3 C4 129.1(4) . . ? C3 C4 H4 114.9 . . ? C5 C4 C3 130.2(4) . . ? C5 C4 H4 114.9 . . ? O004 C5 C4 117.1(3) . . ? O004 C5 C6 115.2(3) . . ? C4 C5 C6 127.7(4) . . ? O1 C6 C5 116.0(3) . . ? O1 C6 C8 118.9(4) . . ? C8 C6 C5 125.1(4) . . ? C8 C7 H7 114.9 . . ? C8 C7 C1 130.2(4) . . ? C1 C7 H7 114.9 . . ? C6 C8 H8 114.8 . . ? C7 C8 C6 130.5(4) . . ? C7 C8 H8 114.8 . . ? C3 C1 C7 127.2(4) . . ? C3 C1 H1 116.4 . . ? C7 C1 H1 116.4 . . ? 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 Ru01 O003 2.011(2) . ? Ru01 O004 1.996(3) . ? Ru01 O005 2.042(3) . ? Ru01 O00A 2.017(3) . ? Ru01 O1 2.056(3) . ? Ru01 O2 2.007(3) . ? O003 C00B 1.287(5) . ? O004 C5 1.311(5) . ? O005 C00P 1.288(5) . ? C009 H009 0.9500 . ? C009 C00K 1.396(8) . ? C009 C00O 1.380(7) . ? O00A C00J 1.304(5) . ? C00B C00G 1.396(6) . ? C00B C00R 1.499(6) . ? C00C H00C 0.9500 . ? C00C C00J 1.395(7) . ? C00C C00O 1.396(6) . ? C00D C00G 1.380(6) . ? C00D C00I 1.503(5) . ? C00D O2 1.285(5) . ? C00G H00G 0.9500 . ? C00I H00A 0.9800 . ? C00I H00B 0.9800 . ? C00I H00D 0.9800 . ? C00J C00P 1.465(5) . ? C00K H00K 0.9500 . ? C00K C00Q 1.384(6) . ? C00O H00O 0.9500 . ? C00P C00Q 1.402(6) . ? C00Q H00Q 0.9500 . ? C00R H00E 0.9800 . ? C00R H00F 0.9800 . ? C00R H00H 0.9800 . ? O1 C6 1.296(5) . ? C3 H3 0.9500 . ? C3 C4 1.394(6) . ? C3 C1 1.383(6) . ? C4 H4 0.9500 . ? C4 C5 1.392(5) . ? C5 C6 1.462(5) . ? C6 C8 1.400(6) . ? C7 H7 0.9500 . ? C7 C8 1.386(6) . ? C7 C1 1.388(6) . ? C8 H8 0.9500 . ? C1 H1 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 Ru01 O003 C00B C00G 1.0(6) . . . . ? Ru01 O003 C00B C00R -179.0(3) . . . . ? Ru01 O004 C5 C4 -176.7(3) . . . . ? Ru01 O004 C5 C6 5.2(4) . . . . ? Ru01 O005 C00P C00J -15.6(4) . . . . ? Ru01 O005 C00P C00Q 163.3(3) . . . . ? Ru01 O00A C00J C00C -174.8(2) . . . . ? Ru01 O00A C00J C00P 8.3(4) . . . . ? Ru01 O1 C6 C5 -5.0(4) . . . . ? Ru01 O1 C6 C8 176.6(3) . . . . ? O003 C00B C00G C00D 0.2(7) . . . . ? O004 C5 C6 O1 0.0(5) . . . . ? O004 C5 C6 C8 178.3(4) . . . . ? O005 C00P C00Q C00K 175.8(4) . . . . ? C009 C00K C00Q C00P -4.0(7) . . . . ? O00A C00J C00P O005 5.1(5) . . . . ? O00A C00J C00P C00Q -173.7(3) . . . . ? C00C C00J C00P O005 -171.5(3) . . . . ? C00C C00J C00P C00Q 9.7(6) . . . . ? C00G C00D O2 Ru01 3.5(5) . . . . ? C00I C00D C00G C00B 175.3(4) . . . . ? C00I C00D O2 Ru01 -174.7(2) . . . . ? C00J C00C C00O C009 -4.5(7) . . . . ? C00J C00P C00Q C00K -5.4(7) . . . . ? C00K C009 C00O C00C 2.2(7) . . . . ? C00O C009 C00K C00Q 5.1(8) . . . . ? C00O C00C C00J O00A -179.8(4) . . . . ? C00O C00C C00J C00P -3.2(6) . . . . ? C00R C00B C00G C00D -179.8(4) . . . . ? O1 C6 C8 C7 -178.6(4) . . . . ? O2 C00D C00G C00B -2.8(7) . . . . ? C3 C4 C5 O004 178.7(4) . . . . ? C3 C4 C5 C6 -3.5(7) . . . . ? C4 C3 C1 C7 2.6(7) . . . . ? C4 C5 C6 O1 -177.9(4) . . . . ? C4 C5 C6 C8 0.5(7) . . . . ? C5 C6 C8 C7 3.1(7) . . . . ? C8 C7 C1 C3 -2.2(7) . . . . ? C1 C3 C4 C5 1.4(7) . . . . ? C1 C7 C8 C6 -1.9(8) . . . . ?