#------------------------------------------------------------------------------ #$Date: 2021-11-05 02:01:28 +0200 (Fri, 05 Nov 2021) $ #$Revision: 270312 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/70/87/7708701.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_7708701 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 'C11.5 H15.5 N O4.5 Ru' _chemical_formula_sum 'C11.5 H15.5 N O4.5 Ru' _chemical_formula_weight 340.82 _space_group_crystal_system monoclinic _space_group_IT_number 15 _space_group_name_Hall '-I 2ya' _space_group_name_H-M_alt 'I 1 2/a 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _audit_creation_date 2021-03-16 _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 97.099(3) _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 11.5517(3) _cell_length_b 16.3753(4) _cell_length_c 14.4599(5) _cell_measurement_reflns_used 6797 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 31.2650 _cell_measurement_theta_min 3.2720 _cell_volume 2714.30(14) _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 (Sheldrick, 2015)' _diffrn_ambient_temperature 293(2) _diffrn_detector 'CCD plate' _diffrn_measured_fraction_theta_full 0.973 _diffrn_measured_fraction_theta_max 0.973 _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 -110.00 9.50 0.50 8.00 -- -20.00 -72.00 36.00 239 2 \w -98.00 19.00 0.50 8.00 -- -20.00 -72.00-108.00 234 3 \w -59.00 -45.00 0.50 8.00 -- -20.00 72.00-180.00 28 ; _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 0.0563840000 _diffrn_orient_matrix_UB_12 0.0111532000 _diffrn_orient_matrix_UB_13 -0.0101919000 _diffrn_orient_matrix_UB_21 0.0071259000 _diffrn_orient_matrix_UB_22 0.0256436000 _diffrn_orient_matrix_UB_23 0.0398369000 _diffrn_orient_matrix_UB_31 0.0245544000 _diffrn_orient_matrix_UB_32 -0.0330737000 _diffrn_orient_matrix_UB_33 0.0274092000 _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 0.0252 _diffrn_reflns_av_unetI/netI 0.0243 _diffrn_reflns_Laue_measured_fraction_full 0.973 _diffrn_reflns_Laue_measured_fraction_max 0.973 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_number 6273 _diffrn_reflns_point_group_measured_fraction_full 0.973 _diffrn_reflns_point_group_measured_fraction_max 0.973 _diffrn_reflns_theta_full 25.000 _diffrn_reflns_theta_max 25.000 _diffrn_reflns_theta_min 2.488 _diffrn_source 'fine-focus sealed X-ray tube' _diffrn_source_type 'Enhance (Mo) X-ray Source' _exptl_absorpt_coefficient_mu 1.164 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.90757 _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 pink _exptl_crystal_density_diffrn 1.668 _exptl_crystal_description block _exptl_crystal_F_000 1372 _exptl_crystal_size_max 0.365 _exptl_crystal_size_mid 0.325 _exptl_crystal_size_min 0.102 _refine_diff_density_max 0.382 _refine_diff_density_min -0.318 _refine_diff_density_rms 0.105 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.090 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 168 _refine_ls_number_reflns 2334 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.090 _refine_ls_R_factor_all 0.0242 _refine_ls_R_factor_gt 0.0200 _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^)+(0.0236P)^2^+3.3377P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0492 _refine_ls_wR_factor_ref 0.0502 _reflns_Friedel_coverage 0.000 _reflns_number_gt 2222 _reflns_number_total 2334 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d1dt03076k2.cif _cod_data_source_block 2a _cod_original_cell_volume 2714.32(13) _cod_original_formula_sum 'C11.50 H15.50 N O4.50 Ru' _cod_database_code 7708701 _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. ; _reflns_odcompleteness_completeness 85.24 _reflns_odcompleteness_iscentric 1 _reflns_odcompleteness_theta 31.05 _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: C12(H12), C8(H8), C3(H3), C11(H11) 2.b Idealised Me refined as rotating group: C10(H10A,H10B,H10C), C1(H1A,H1B,H1C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C) ; _shelx_res_file ; TITL gkl-sb-ss-exp-4part1_mo_a.res in I2/a gkl-sb-ss-exp-4part1_mo.res created by SHELXL-2018/3 at 12:29:44 on 16-Mar-2021 REM Old TITL gkl-sb-ss-exp-4part1_mo_a.res in I2/a REM SHELXT solution in I2/a REM R1 0.088, Rweak 0.004, Alpha 0.054, Orientation as input REM Formula found by SHELXT: C10 N2 O5 I CELL 0.71073 11.551749 16.375309 14.459933 90 97.0991 90 ZERR 8 0.000307 0.000414 0.000456 0 0.0029 0 LATT 2 SYMM 0.5-X,+Y,-Z SFAC C H N O Ru UNIT 92 124 8 36 8 L.S. 100 PLAN 2 CONF BOND $H LIST 6 MORE -1 fmap 2 acta OMIT -3 50 OMIT 0 1 1 OMIT 1 1 0 OMIT -2 1 1 OMIT -2 0 4 OMIT 0 3 1 REM REM REM WGHT 0.023600 3.337700 FVAR 2.50852 RU1 5 0.386788 0.328425 0.555108 11.00000 0.01782 0.01843 = 0.01562 0.00046 0.00274 -0.00029 O3 4 0.528944 0.387374 0.616223 11.00000 0.02052 0.03040 = 0.02244 -0.00351 0.00272 -0.00288 O4 4 0.465495 0.219265 0.592881 11.00000 0.02495 0.02401 = 0.02161 0.00332 0.00287 0.00363 O1 4 0.250000 0.282078 0.500000 10.50000 0.02057 0.02096 = 0.01521 0.00000 0.00209 0.00000 O5 4 0.460590 0.334914 0.436237 11.00000 0.02366 0.02344 = 0.01767 0.00104 0.00391 -0.00171 O2 4 0.320786 0.328490 0.678096 11.00000 0.02323 0.02379 = 0.01840 -0.00043 0.00475 -0.00175 C12 1 0.250000 0.565309 0.500000 10.50000 0.03327 0.01516 = 0.02938 0.00000 0.00639 0.00000 AFIX 43 H12 2 0.250000 0.622102 0.499999 10.50000 -1.20000 AFIX 0 C10 1 0.581230 0.301795 0.323855 11.00000 0.04119 0.03942 = 0.02717 -0.00228 0.01510 -0.00347 AFIX 137 H10A 2 0.523985 0.286314 0.273027 11.00000 -1.50000 H10B 2 0.651763 0.271538 0.320468 11.00000 -1.50000 H10C 2 0.597071 0.359170 0.320111 11.00000 -1.50000 AFIX 0 C1 1 0.294362 0.354653 0.832505 11.00000 0.03602 0.02901 = 0.02266 -0.00043 0.00953 -0.00001 AFIX 137 H1A 2 0.212398 0.357086 0.811070 11.00000 -1.50000 H1B 2 0.314354 0.397170 0.877353 11.00000 -1.50000 H1C 2 0.312835 0.302525 0.860941 11.00000 -1.50000 AFIX 0 N1 3 0.306962 0.436309 0.519777 11.00000 0.01970 0.02038 = 0.01894 -0.00094 0.00434 -0.00085 C7 1 0.539063 0.185753 0.546596 11.00000 0.02773 0.02607 = 0.02653 -0.00202 0.00052 0.00414 C8 1 0.575076 0.214585 0.464464 11.00000 0.02758 0.03134 = 0.02853 -0.00495 0.00792 0.00746 AFIX 43 H8 2 0.632203 0.184060 0.440261 11.00000 -1.20000 AFIX 0 C4 1 0.540981 0.421005 0.696789 11.00000 0.02353 0.02232 = 0.02470 -0.00012 -0.00154 0.00124 C5 1 0.647460 0.473520 0.717024 11.00000 0.03011 0.04265 = 0.03226 -0.00689 0.00116 -0.01169 AFIX 137 H5A 2 0.714464 0.444200 0.701647 11.00000 -1.50000 H5B 2 0.658414 0.487492 0.781996 11.00000 -1.50000 H5C 2 0.637662 0.522485 0.680384 11.00000 -1.50000 AFIX 0 C9 1 0.535868 0.283671 0.414112 11.00000 0.02273 0.02872 = 0.02150 -0.00686 0.00391 -0.00635 C3 1 0.463852 0.412465 0.761974 11.00000 0.03317 0.02528 = 0.01925 -0.00402 0.00283 -0.00228 AFIX 43 H3 2 0.481508 0.440471 0.817890 11.00000 -1.20000 AFIX 0 C2 1 0.362007 0.365819 0.751871 11.00000 0.02827 0.01683 = 0.02003 0.00162 0.00375 0.00533 C11 1 0.341311 0.514288 0.530999 11.00000 0.02491 0.02189 = 0.02372 -0.00122 0.00639 -0.00467 AFIX 43 H11 2 0.415470 0.531291 0.555911 11.00000 -1.20000 AFIX 0 C6 1 0.588836 0.106598 0.586400 11.00000 0.06349 0.04210 = 0.04755 0.01103 0.01824 0.02722 AFIX 137 H6A 2 0.624328 0.077565 0.539556 11.00000 -1.50000 H6B 2 0.527507 0.074009 0.606456 11.00000 -1.50000 H6C 2 0.646456 0.117676 0.638605 11.00000 -1.50000 AFIX 0 HKLF 4 REM gkl-sb-ss-exp-4part1_mo_a.res in I2/a REM wR2 = 0.0502, GooF = S = 1.090, Restrained GooF = 1.090 for all data REM R1 = 0.0200 for 2222 Fo > 4sig(Fo) and 0.0242 for all 2334 data REM 168 parameters refined using 0 restraints END WGHT 0.0236 3.3469 REM Highest difference peak 0.382, deepest hole -0.318, 1-sigma level 0.105 Q1 1 0.2049 0.5404 0.4965 11.00000 0.05 0.38 Q2 1 0.2546 0.4000 0.8560 11.00000 0.05 0.38 ; _shelx_res_checksum 90439 _shelx_hkl_file ; 0 0 -4 99534.7 742.949 2 0 0 4 98299.9 760.380 2 0 0 -6 117028. 981.634 2 0 0 6 115895. 1028.86 2 0 0 8 399097. 2299.18 2 0 0 -8 398198. 2109.29 2 0 0 10 138322. 2309.22 3 0 0 -10 141278. 1393.58 2 0 0 -12 9412.77 388.543 2 0 0 12 10231.4 703.686 3 0 0 -14 3635.70 447.613 1 0 0 14 4417.23 510.451 3 0 0 -16 48047.3 1752.83 1 0 0 -18 49774.3 1950.60 1 0 0 -20 17619.6 1261.77 1 0 1 1-0.67874 3.21069 2 0 -1 -1-3.13545 7.32015 2 0 1 3 56204.8 753.830 3 0 -1 -3 56671.3 596.031 2 0 1 3 54034.8 574.670 2 0 -1 -5 47956.0 662.996 2 0 1 5 44482.2 635.183 2 0 1 5 44929.1 885.151 3 0 1 -5 48099.7 529.157 2 0 1 -7 30909.8 504.862 2 0 1 7 29076.7 594.479 2 0 1 7 30333.0 873.430 3 0 -1 -7 30300.4 595.565 2 0 1 -9 29465.4 563.231 2 0 -1 -9 28730.5 651.732 2 0 1 9 28085.1 972.899 3 0 1 9 28314.8 661.285 2 0 1 11 14395.1 782.338 3 0 -1 11 13172.5 771.855 3 0 -1 -11 13584.6 491.025 2 0 1 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-14 99.2828 110.638 1 0 -2 14 248.395 158.960 3 0 -2 -16 15912.3 996.513 1 0 -2 16 16262.2 1081.71 3 0 2 -16 16170.0 1038.73 1 0 2 -18 20923.7 1300.06 1 0 -2 18 19618.7 1271.28 3 0 -2 -18 18509.7 1172.51 1 0 -2 -20 8184.66 848.921 1 0 3 -1 113548. 934.900 2 0 3 1 66086.4 778.798 2 0 3 3 23035.0 510.884 2 0 -3 -3 21487.8 506.143 2 0 -3 -3 21790.7 418.849 1 0 3 -3 23779.4 407.986 2 0 -3 -5 28208.8 632.174 1 0 -3 -5 27187.1 611.360 2 0 3 5 27292.4 613.672 2 0 -3 -7 173286. 1894.05 1 0 -3 -7 175111. 1701.47 2 0 3 7 172999. 1686.16 2 0 3 -9 299818. 1627.12 2 0 -3 -9 293095. 2454.68 2 0 -3 -9 293348. 2878.13 1 0 3 -11 48131.2 671.821 2 0 -3 -11 46533.6 1309.93 1 0 3 11 48635.4 1076.19 2 0 -3 13 2656.63 387.533 3 0 -3 -13 2541.23 341.334 1 0 3 13 2950.00 286.362 2 0 3 -15 44264.7 1677.34 1 0 -3 15 42583.2 1680.86 3 0 -3 -15 44329.3 1582.07 1 0 -3 17 100738. 2827.86 3 0 -3 -17 93481.3 2465.47 1 0 3 -17 95474.9 2657.76 1 0 -3 -19 32498.8 1599.45 1 0 3 -19 33533.2 1719.20 1 0 4 0 232368. 1137.29 1 0 4 0 234807. 1595.91 2 0 -4 -2 2435.92 112.835 1 0 4 2 2571.28 115.075 1 0 4 -2 2490.24 156.254 2 0 4 2 2400.00 180.102 2 0 -4 2 2573.76 168.331 2 0 -4 -2 2776.87 193.562 2 0 4 4 11255.1 416.211 2 0 -4 -4 10148.0 366.332 3 0 -4 -4 10127.5 330.110 1 0 4 -4 10085.2 303.779 2 0 -4 -4 11540.4 429.210 2 0 -4 -6 29358.9 738.242 2 0 4 -6 27565.3 507.955 2 0 4 6 27961.6 704.264 2 0 -4 -6 27645.0 683.899 1 0 -4 -8 21444.0 687.149 2 0 4 -8 22709.7 475.525 2 0 -4 -8 21640.3 724.296 1 0 4 8 21261.4 653.758 2 0 -4 -10 52966.8 1289.44 1 0 4 10 53858.4 1112.54 2 0 4 -10 53733.4 699.256 2 0 4 -10 54890.9 744.310 2 0 4 -12 1003.46 92.0832 2 0 -4 -12 866.957 205.262 1 0 4 12 972.008 165.384 2 0 -4 -14 625.200 195.173 1 0 -4 14 994.577 269.177 3 0 4 14 619.214 155.518 2 0 -4 16 27132.7 1416.82 3 0 4 -16 31423.2 1495.56 1 0 -4 -16 27895.6 1275.53 1 0 4 -18 11593.7 971.204 1 0 -4 -18 12137.6 954.377 1 0 -4 18 11643.0 1010.79 3 0 -4 -20 2886.09 538.963 1 0 -5 -1 192498. 1728.78 2 0 5 1 194579. 1031.25 1 0 5 -1 192800. 1334.46 1 0 -5 -1 189810. 983.641 1 0 5 1 184851. 1656.18 2 0 5 -1 181632. 1550.77 2 0 5 3 7167.45 349.017 2 0 5 -3 6924.12 288.654 2 0 -5 -3 7220.79 357.395 2 0 -5 3 7287.12 313.832 2 0 5 3 7167.40 227.820 1 0 -5 -3 6712.06 223.986 1 0 -5 -5 6115.99 350.624 2 0 5 5 7148.83 374.094 2 0 5 -5 6356.14 268.135 2 0 -5 -5 6817.41 336.648 3 0 -5 -5 6406.82 295.670 1 0 5 7 101939. 1496.62 2 0 5 -7 100378. 1047.62 2 0 -5 -7 98801.1 1397.61 1 0 -5 -9 130449. 1867.03 1 0 5 -9 129949. 1173.87 2 0 5 11 20345.3 746.817 2 0 -5 -11 19289.3 825.466 1 0 5 -11 17822.0 406.523 2 0 5 -11 19138.3 424.125 2 0 5 13 4516.29 380.019 2 0 -5 -13 4253.63 434.467 1 0 -5 15 4153.94 551.717 3 0 -5 -15 3338.74 424.935 1 0 5 15 3947.95 385.039 2 0 5 -17 30652.6 1562.51 1 0 -5 17 30334.2 1596.34 3 0 -5 -17 29031.3 1379.11 1 0 -5 -19 6231.51 696.928 1 0 5 -19 5585.40 726.290 1 0 -5 19 6096.96 774.245 3 0 6 0 472941. 2819.43 2 0 6 0 506505. 2031.48 1 0 -6 -2 191021. 1051.14 1 0 -6 2 192306. 1763.32 2 0 6 -2 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23350.2 1339.79 2 -13 -10 5 52133.6 2087.11 1 -13 10 5 48658.5 2003.42 2 -13 -10 3 26634.8 1458.52 1 -13 10 3 25466.8 1453.49 2 -13 -10 1 5593.88 675.751 1 -13 10 1 4731.93 630.850 2 -13 10 -1 18778.6 1282.22 2 -13 -10 -1 21638.9 1340.34 1 -13 10 -3 15241.5 1022.30 1 -13 -10 -3 15187.4 1131.47 1 -13 -10 -5 27057.3 1579.81 1 -13 10 -5 23152.7 1345.67 1 -13 10 -7 4994.08 668.145 1 -13 11 10 463.886 177.195 2 -13 11 8 3380.47 536.569 2 -13 -11 6 18014.4 1241.80 1 -13 11 6 18219.5 1204.40 2 -13 -11 4 13123.3 1049.27 1 -13 11 4 12041.2 1031.52 2 -13 -11 2 3275.08 525.798 1 -13 11 2 2655.60 494.148 2 -13 11 0 630.385 272.655 2 -13 -11 0 583.239 221.612 1 -13 -11 -2 3647.57 587.372 1 -13 11 -2 4282.75 647.689 2 -13 -11 -4 3388.14 565.844 1 -13 12 9-110.986 135.690 2 -13 12 7 2395.03 444.921 2 -13 -12 5 4416.41 630.590 1 -13 12 5 4506.73 620.559 2 -13 -12 3 6014.65 726.401 1 -13 12 3 5336.07 698.443 2 -13 12 1 959.435 320.218 2 -13 -12 1 757.612 304.098 1 -13 12 -1 1744.98 419.714 2 -13 -12 -1 1530.80 362.066 1 -13 -12 -3 6322.11 769.510 1 -13 -13 2 11440.4 995.055 1 -13 -13 0 2865.74 503.145 1 -14 0 8 38421.1 1653.02 1 -14 0 6 35298.7 1547.74 1 -14 0 4 11620.5 888.549 1 -14 0 2 17912.1 1117.85 1 -14 0 0 94788.5 2699.37 1 -14 0 -2 64184.9 2285.44 1 -14 0 -4 13344.7 1065.30 1 -14 0 -6 1112.10 321.654 1 -14 -1 9 11540.2 915.348 1 -14 1 9 12383.6 926.537 1 -14 1 7 4712.43 570.185 1 -14 -1 7 5116.96 621.496 1 -14 1 5 3619.07 496.415 1 -14 -1 5 2454.44 414.248 1 -14 1 3-84.5826 109.734 1 -14 -1 3 215.187 166.063 1 -14 1 1 8544.05 780.757 1 -14 -1 1 6924.87 720.763 1 -14 1 -1 20361.0 1221.09 1 -14 -1 -1 22218.0 1296.68 1 -14 1 -3 6559.61 735.422 1 -14 -1 -3 5538.78 670.542 1 -14 1 -5 942.607 299.936 1 -14 -1 -5 1244.09 370.255 1 -14 1 -7 241.603 232.575 1 -14 -2 8 19259.8 1220.11 1 -14 2 8 16874.6 1073.71 1 -14 2 6 16670.6 1036.75 1 -14 -2 6 17335.8 1120.22 1 -14 2 4 3458.90 469.745 1 -14 -2 4 2848.05 452.253 1 -14 2 2 6466.92 663.940 1 -14 -2 2 6535.68 701.782 1 -14 2 0 24451.0 1327.61 1 -14 -2 0 22764.4 1316.89 1 -14 2 -2 15818.6 1106.06 1 -14 -2 -2 16058.0 1147.02 1 -14 2 -4 3965.27 587.971 1 -14 -2 -4 3152.87 535.549 1 -14 2 -6 1318.70 384.379 1 -14 -2 -6 686.846 276.565 1 -14 -3 9 45249.2 1846.82 1 -14 3 9 45166.8 1712.68 2 -14 3 9 43911.4 1673.65 1 -14 3 7 52511.7 1835.31 1 -14 -3 7 50985.1 1972.89 1 -14 3 5 18639.7 1100.72 1 -14 -3 5 16501.1 1106.16 1 -14 3 3 353.388 158.257 1 -14 -3 3 1114.56 309.805 1 -14 3 1 29998.2 1464.96 1 -14 -3 1 30590.1 1517.21 1 -14 3 -1 65198.3 2235.45 1 -14 -3 -1 64740.6 2341.31 1 -14 3 -3 27890.3 1478.89 1 -14 -3 -3 29732.3 1633.03 1 -14 3 -5 8037.55 845.286 1 -14 -3 -5 6506.48 764.518 1 -14 3 -7 2887.32 554.463 1 -14 -4 8 9665.11 877.539 1 -14 4 8 10068.3 834.263 2 -14 4 8 8207.14 715.325 1 -14 4 6 3150.75 450.228 1 -14 -4 6 3754.49 536.929 1 -14 4 4 3411.97 468.198 1 -14 -4 4 3000.40 476.188 1 -14 -4 2 123.109 185.481 1 -14 4 2 145.182 133.386 1 -14 4 0 7372.43 712.383 1 -14 -4 0 9561.52 862.288 1 -14 4 -2 7060.05 728.255 1 -14 -4 -2 7918.43 813.951 1 -14 4 -4 4057.48 581.817 1 -14 -4 -4 4365.93 637.500 1 -14 4 -6 241.906 170.330 1 -14 -4 -6 192.678 204.094 1 -14 -5 9 10197.7 906.316 1 -14 5 9 10223.1 836.960 2 -14 5 7 13111.4 893.019 1 -14 -5 7 15862.2 1124.84 1 -14 5 7 15329.8 1039.77 2 -14 5 5 6049.75 617.540 1 -14 -5 5 6174.26 689.929 1 -14 5 3 1051.87 256.338 1 -14 -5 3 923.595 274.963 1 -14 5 1 7962.64 748.556 1 -14 -5 1 8219.73 810.875 1 -14 5 -1 13142.9 983.751 1 -14 -5 -1 12879.4 1046.35 1 -14 5 -3 14687.2 1093.81 1 -14 -5 -3 13848.7 1079.27 1 -14 5 -5 2724.71 483.480 1 -14 -5 -5 2826.55 539.059 1 -14 5 -7 892.060 376.220 1 -14 -6 8 48214.4 2007.65 1 -14 6 8 46057.1 1822.22 2 -14 -6 6 25745.3 1446.70 1 -14 6 6 25952.4 1404.88 2 -14 6 4 3381.10 454.553 1 -14 -6 4 6153.77 715.948 1 -14 -6 2 16226.6 1136.65 1 -14 6 2 14025.3 937.178 1 -14 6 0 21704.5 1198.98 1 -14 -6 0 20291.4 1281.28 1 -14 6 -2 38380.3 1685.21 1 -14 -6 -2 38913.9 1864.16 1 -14 6 -4 7771.23 798.052 1 -14 -6 -4 6431.59 752.902 1 -14 6 -6 165.650 135.213 1 -14 7 9 1999.10 389.070 2 -14 -7 7 2526.72 497.722 1 -14 7 7 3314.08 515.769 2 -14 7 5 761.167 264.675 2 -14 -7 5 1231.10 310.365 1 -14 7 3 196.565 118.936 1 -14 -7 3 39.5457 116.567 1 -14 -7 1-53.6684 152.496 1 -14 7 1 95.6341 153.159 1 -14 7 -1 2154.41 421.319 1 -14 -7 -1 3512.78 550.238 1 -14 -7 -3-62.3468 189.115 1 -14 7 -3 392.423 217.782 1 -14 7 -5 817.507 258.593 1 -14 8 10 12467.0 963.052 2 -14 8 8 26598.4 1428.12 2 -14 -8 6 17049.7 1217.38 1 -14 8 6 17463.5 1183.06 2 -14 8 4 779.197 298.550 2 -14 -8 4 542.540 241.735 1 -14 -8 2 2479.96 469.269 1 -14 8 0 26147.4 1304.74 1 -14 -8 0 30243.8 1609.46 1 -14 8 -2 13048.1 961.994 1 -14 -8 -2 14563.6 1139.56 1 -14 8 -4 15077.9 1103.60 1 -14 8 -6 231.566 171.349 1 -14 9 9 31557.0 1571.84 2 -14 9 7 52750.2 2099.20 2 -14 -9 5 11081.3 1007.02 1 -14 9 5 11705.6 986.395 2 -14 9 3 348.380 207.615 2 -14 -9 3 363.959 202.512 1 -14 -9 1 14792.6 1127.03 1 -14 9 1 16485.6 1211.41 2 -14 -9 -1 32296.5 1706.17 1 -14 9 -3 15052.7 1085.86 1 -14 9 -5 6508.55 745.170 1 -14 10 8 6759.48 733.980 2 -14 10 6 1675.62 377.908 2 -14 10 4 87.2607 115.172 2 -14 -10 4 218.654 169.452 1 -14 10 2 1018.89 340.121 2 -14 -10 2 1417.30 354.789 1 -14 10 0 36.9684 138.636 2 -14 -10 0 175.404 184.197 1 -15 0 9 4.07002 129.354 1 -15 0 7 302.230 202.328 1 -15 0 5-10.7198 117.355 1 -15 0 3 85.9682 144.517 1 -15 0 1 268.585 167.606 1 -15 0 -1 336.714 245.483 1 -15 0 -3 67.3444 144.462 1 -15 -1 8 16032.7 1125.34 1 -15 1 8 15359.4 1089.07 1 -15 1 6 157.407 94.9678 1 -15 -1 6 323.482 194.969 1 -15 1 4 5225.09 629.952 1 -15 -1 4 5536.42 655.081 1 -15 1 2 43693.4 1855.32 1 -15 -1 2 41855.2 1839.42 1 -15 1 0 44128.3 1929.53 1 -15 -1 0 40247.1 1830.48 1 -15 1 -2 6813.64 764.382 1 -15 -1 -2 5831.24 725.834 1 -15 1 -4 42.9215 142.041 1 -15 -1 -4 65.3761 117.568 1 -15 -2 9 30499.7 1568.30 1 -15 2 9 27127.9 1408.52 1 -15 2 7 8100.47 774.250 1 -15 -2 7 9147.74 865.194 1 -15 2 5 118.468 123.927 1 -15 -2 5 163.674 164.981 1 -15 2 3 7362.96 740.869 1 -15 -2 3 7645.61 779.900 1 -15 2 1 35949.8 1644.15 1 -15 -2 1 38074.9 1771.62 1 -15 2 -1 21463.0 1312.72 1 -15 -2 -1 23268.7 1449.58 1 -15 -2 -3 2655.10 502.252 1 -15 2 -3 2207.58 455.421 1 -15 -3 8-134.432 167.921 1 -15 3 8 49.6254 134.255 1 -15 3 6 1664.24 349.288 1 -15 -3 6 2246.32 438.060 1 -15 -3 4 1421.44 328.577 1 -15 3 4 1007.15 288.086 1 -15 -3 2 130.484 203.150 1 -15 3 2 89.4671 114.071 1 -15 3 0 564.280 210.180 1 -15 -3 0 730.903 241.146 1 -15 3 -2 156.050 173.635 1 -15 -3 -2 285.996 193.224 1 -15 3 -4 114.055 160.958 1 -15 4 7 3279.71 471.730 1 -15 -4 7 5507.03 683.812 1 -15 4 5 627.671 244.280 1 -15 -4 5 499.280 224.686 1 -15 -4 3 6676.60 744.614 1 -15 4 3 7280.61 725.957 1 -15 4 1 25551.5 1382.41 1 -15 -4 1 27650.0 1545.28 1 -15 4 -1 31974.6 1559.88 1 -15 -4 -1 33112.4 1718.45 1 -15 4 -3 1720.33 412.659 1 -15 5 8 12132.3 992.086 2 -15 5 6 644.201 231.513 1 -15 -5 6 658.919 261.870 1 -15 -5 4 1349.48 364.641 1 -15 5 4 1604.92 325.927 1 -15 -5 2 20462.6 1309.93 1 -15 5 2 22015.0 1236.89 1 -15 5 0 16615.6 1139.96 1 -15 -5 0 16498.2 1206.29 1 -15 5 -2 3537.59 555.763 1 -15 5 -4 1692.61 413.765 1 -15 6 9 525.479 243.443 2 -15 6 7 204.676 198.212 2 -15 -6 5 274.509 214.081 1 -15 6 3 487.282 223.498 1 -15 -6 3 716.795 277.030 1 -15 -6 1 960.130 315.007 1 -15 6 1 672.949 245.528 1 -15 6 -1 1779.50 367.370 1 -15 6 -3 3449.58 554.333 1 -15 7 8 18506.3 1229.58 2 -15 7 6 348.050 228.921 2 -15 7 0 33781.9 1616.28 1 -15 7 -2 7145.04 783.183 1 -15 7 -4 72.2897 153.214 1 -15 8 7 9092.48 885.218 2 -15 8 5 1029.48 317.038 2 -15 8 -3 196.761 205.534 1 -16 0 6 19320.2 1263.54 1 -16 0 4 34990.6 1703.29 1 -16 0 2 25212.3 1473.92 1 -16 1 7 1290.58 364.993 1 -16 1 5 6375.96 710.658 1 -16 -1 5 6584.12 758.331 1 -16 1 3 10282.7 939.678 1 -16 -1 3 8910.65 887.497 1 -16 1 1 1980.09 416.535 1 -16 2 8 167.256 194.812 1 -16 2 6 4192.13 594.722 1 -16 2 4 9054.60 842.600 1 -16 2 2 4122.48 591.932 1 -16 2 0 790.191 262.294 1 -16 3 7 4164.50 589.708 1 -16 3 5 25606.9 1420.34 1 -16 3 3 31176.9 1569.48 1 -16 3 1 9550.19 893.529 1 -16 3 -1 547.102 214.017 1 -16 4 6 976.205 309.785 1 -16 4 4 3373.46 514.523 1 -16 4 2 3669.65 547.867 1 -16 4 0 505.573 241.674 1 -16 5 7 4128.24 640.214 2 -16 5 3 5819.34 668.360 1 -16 5 1 6271.39 714.282 1 -16 5 -1 111.747 141.336 1 0 0 0 0.00 0.00 0 TITL GKL-SB-SS-EXP-4 PART 1_Mo in I2/a REM I2/a (#15 in standard setting) CELL 0.71073 11.551749 16.375309 14.459933 90.0000 97.0991 90.0000 ZERR 12.00 0.000307 0.000414 0.000456 0.0000 0.0029 0.0000 LATT 2 SYMM -x+1/2, y,-z SFAC C H N O UNIT 132.00 120.00 12.00 12.00 TREF HKLF 4 END ; _shelx_hkl_checksum 46883 _olex2_submission_special_instructions 'No special instructions were received' _oxdiff_exptl_absorpt_empirical_details ; Empirical correction (ABSPACK) includes: - Absorption correction using spherical harmonics - Frame scaling - Detector area scaling ; _oxdiff_exptl_absorpt_empirical_full_max 1.164 _oxdiff_exptl_absorpt_empirical_full_min 0.850 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y, -z' 'x+1/2, y+1/2, z+1/2' '-x+1, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y, z' '-x+1/2, -y+1/2, -z+1/2' 'x, -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 0.38679(2) 0.32843(2) 0.55511(2) 0.01723(8) Uani 1 1 d . . . . . O3 O 0.52894(12) 0.38737(9) 0.61622(10) 0.0244(3) Uani 1 1 d . . . . . O4 O 0.46549(13) 0.21927(8) 0.59288(10) 0.0235(3) Uani 1 1 d . . . . . O1 O 0.250000 0.28208(11) 0.500000 0.0189(4) Uani 1 2 d S T P . . O5 O 0.46059(13) 0.33491(8) 0.43624(10) 0.0215(3) Uani 1 1 d . . . . . O2 O 0.32079(13) 0.32849(8) 0.67810(10) 0.0216(3) Uani 1 1 d . . . . . C12 C 0.250000 0.56531(18) 0.500000 0.0257(7) Uani 1 2 d S T P . . H12 H 0.250000 0.622102 0.499999 0.031 Uiso 1 2 calc R U P . . C10 C 0.5812(2) 0.30179(16) 0.32385(17) 0.0350(6) Uani 1 1 d . . . . . H10A H 0.523985 0.286314 0.273027 0.053 Uiso 1 1 calc R U . . . H10B H 0.651763 0.271538 0.320468 0.053 Uiso 1 1 calc R U . . . H10C H 0.597071 0.359170 0.320111 0.053 Uiso 1 1 calc R U . . . C1 C 0.2944(2) 0.35465(14) 0.83250(15) 0.0287(5) Uani 1 1 d . . . . . H1A H 0.212398 0.357086 0.811070 0.043 Uiso 1 1 calc R U . . . H1B H 0.314354 0.397170 0.877353 0.043 Uiso 1 1 calc R U . . . H1C H 0.312835 0.302525 0.860941 0.043 Uiso 1 1 calc R U . . . N1 N 0.30696(14) 0.43631(10) 0.51978(11) 0.0195(4) Uani 1 1 d . . . . . C7 C 0.5391(2) 0.18575(13) 0.54660(16) 0.0270(5) Uani 1 1 d . . . . . C8 C 0.5751(2) 0.21458(14) 0.46446(16) 0.0288(5) Uani 1 1 d . . . . . H8 H 0.632203 0.184060 0.440261 0.035 Uiso 1 1 calc R U . . . C4 C 0.54098(18) 0.42100(13) 0.69679(15) 0.0239(5) Uani 1 1 d . . . . . C5 C 0.6475(2) 0.47352(15) 0.71702(17) 0.0352(6) Uani 1 1 d . . . . . H5A H 0.714464 0.444200 0.701647 0.053 Uiso 1 1 calc R U . . . H5B H 0.658414 0.487492 0.781996 0.053 Uiso 1 1 calc R U . . . H5C H 0.637662 0.522485 0.680384 0.053 Uiso 1 1 calc R U . . . C9 C 0.53587(19) 0.28367(13) 0.41411(15) 0.0242(5) Uani 1 1 d . . . . . C3 C 0.4639(2) 0.41247(13) 0.76197(15) 0.0259(5) Uani 1 1 d . . . . . H3 H 0.481508 0.440471 0.817890 0.031 Uiso 1 1 calc R U . . . C2 C 0.36201(19) 0.36582(12) 0.75187(14) 0.0216(4) Uani 1 1 d . . . . . C11 C 0.34131(19) 0.51429(12) 0.53100(15) 0.0232(5) Uani 1 1 d . . . . . H11 H 0.415470 0.531291 0.555911 0.028 Uiso 1 1 calc R U . . . C6 C 0.5888(3) 0.10660(17) 0.5864(2) 0.0501(7) Uani 1 1 d . . . . . H6A H 0.624328 0.077565 0.539556 0.075 Uiso 1 1 calc R U . . . H6B H 0.527507 0.074009 0.606456 0.075 Uiso 1 1 calc R U . . . H6C H 0.646456 0.117676 0.638605 0.075 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 0.01782(11) 0.01843(11) 0.01562(11) 0.00046(6) 0.00274(7) -0.00029(6) O3 0.0205(8) 0.0304(8) 0.0224(8) -0.0035(6) 0.0027(6) -0.0029(6) O4 0.0250(8) 0.0240(8) 0.0216(8) 0.0033(6) 0.0029(6) 0.0036(6) O1 0.0206(11) 0.0210(10) 0.0152(10) 0.000 0.0021(8) 0.000 O5 0.0237(8) 0.0234(8) 0.0177(8) 0.0010(6) 0.0039(6) -0.0017(6) O2 0.0232(8) 0.0238(8) 0.0184(8) -0.0004(6) 0.0048(6) -0.0017(5) C12 0.0333(18) 0.0152(14) 0.0294(17) 0.000 0.0064(14) 0.000 C10 0.0412(15) 0.0394(14) 0.0272(13) -0.0023(11) 0.0151(11) -0.0035(11) C1 0.0360(13) 0.0290(12) 0.0227(12) -0.0004(9) 0.0095(10) 0.0000(10) N1 0.0197(9) 0.0204(9) 0.0189(9) -0.0009(7) 0.0043(7) -0.0008(7) C7 0.0277(13) 0.0261(11) 0.0265(12) -0.0020(9) 0.0005(10) 0.0041(9) C8 0.0276(12) 0.0313(13) 0.0285(12) -0.0050(9) 0.0079(10) 0.0075(9) C4 0.0235(12) 0.0223(11) 0.0247(12) -0.0001(9) -0.0015(9) 0.0012(8) C5 0.0301(13) 0.0427(14) 0.0323(13) -0.0069(11) 0.0012(11) -0.0117(11) C9 0.0227(11) 0.0287(12) 0.0215(11) -0.0069(9) 0.0039(9) -0.0063(9) C3 0.0332(13) 0.0253(11) 0.0193(11) -0.0040(9) 0.0028(10) -0.0023(9) C2 0.0283(12) 0.0168(10) 0.0200(11) 0.0016(8) 0.0038(9) 0.0053(8) C11 0.0249(11) 0.0219(11) 0.0237(11) -0.0012(8) 0.0064(9) -0.0047(8) C6 0.063(2) 0.0421(16) 0.0476(17) 0.0110(13) 0.0182(15) 0.0272(14) 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 O3 Ru1 O4 89.44(6) . . ? O3 Ru1 O5 86.61(6) . . ? O3 Ru1 O2 89.39(6) . . ? O3 Ru1 N1 90.79(6) . . ? O1 Ru1 O3 175.40(6) . . ? O1 Ru1 O4 94.85(7) . . ? O1 Ru1 O5 94.79(4) . . ? O1 Ru1 O2 89.09(4) . . ? O1 Ru1 N1 84.89(7) . . ? O5 Ru1 O4 93.03(6) . . ? O5 Ru1 O2 175.80(5) . . ? O5 Ru1 N1 88.07(6) . . ? O2 Ru1 O4 88.23(6) . . ? O2 Ru1 N1 90.69(6) . . ? N1 Ru1 O4 178.89(6) . . ? C4 O3 Ru1 126.63(14) . . ? C7 O4 Ru1 122.72(14) . . ? Ru1 O1 Ru1 131.36(11) 2_556 . ? C9 O5 Ru1 123.53(14) . . ? C2 O2 Ru1 126.64(14) . . ? C11 C12 H12 127.4 . . ? C11 C12 H12 127.4 2_556 . ? C11 C12 C11 105.3(3) 2_556 . ? H10A C10 H10B 109.5 . . ? H10A C10 H10C 109.5 . . ? H10B C10 H10C 109.5 . . ? C9 C10 H10A 109.5 . . ? C9 C10 H10B 109.5 . . ? C9 C10 H10C 109.5 . . ? H1A C1 H1B 109.5 . . ? H1A C1 H1C 109.5 . . ? H1B C1 H1C 109.5 . . ? C2 C1 H1A 109.5 . . ? C2 C1 H1B 109.5 . . ? C2 C1 H1C 109.5 . . ? N1 N1 Ru1 119.27(5) 2_556 . ? C11 N1 Ru1 132.86(14) . . ? C11 N1 N1 107.78(12) . 2_556 ? O4 C7 C8 126.5(2) . . ? O4 C7 C6 114.8(2) . . ? C8 C7 C6 118.7(2) . . ? C7 C8 H8 116.1 . . ? C7 C8 C9 127.7(2) . . ? C9 C8 H8 116.1 . . ? O3 C4 C5 114.73(19) . . ? O3 C4 C3 124.8(2) . . ? C3 C4 C5 120.5(2) . . ? 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 . . ? O5 C9 C10 114.3(2) . . ? O5 C9 C8 126.2(2) . . ? C8 C9 C10 119.5(2) . . ? C4 C3 H3 116.9 . . ? C4 C3 C2 126.2(2) . . ? C2 C3 H3 116.9 . . ? O2 C2 C1 114.77(19) . . ? O2 C2 C3 125.1(2) . . ? C3 C2 C1 120.09(19) . . ? C12 C11 H11 125.2 . . ? N1 C11 C12 109.6(2) . . ? N1 C11 H11 125.2 . . ? 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 . . ? 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 O3 2.0127(14) . ? Ru1 O4 2.0488(14) . ? Ru1 O1 1.8430(8) . ? Ru1 O5 2.0137(15) . ? Ru1 O2 2.0197(15) . ? Ru1 N1 2.0288(16) . ? O3 C4 1.281(3) . ? O4 C7 1.270(3) . ? O5 C9 1.277(3) . ? O2 C2 1.270(2) . ? C12 H12 0.9300 . ? C12 C11 1.376(3) . ? C12 C11 1.376(3) 2_556 ? C10 H10A 0.9600 . ? C10 H10B 0.9600 . ? C10 H10C 0.9600 . ? C10 C9 1.495(3) . ? C1 H1A 0.9600 . ? C1 H1B 0.9600 . ? C1 H1C 0.9600 . ? C1 C2 1.493(3) . ? N1 N1 1.369(3) 2_556 ? N1 C11 1.341(3) . ? C7 C8 1.389(3) . ? C7 C6 1.503(3) . ? C8 H8 0.9300 . ? C8 C9 1.391(3) . ? C4 C5 1.500(3) . ? C4 C3 1.382(3) . ? C5 H5A 0.9600 . ? C5 H5B 0.9600 . ? C5 H5C 0.9600 . ? C3 H3 0.9300 . ? C3 C2 1.395(3) . ? C11 H11 0.9300 . ? C6 H6A 0.9600 . ? C6 H6B 0.9600 . ? C6 H6C 0.9600 . ? 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 O3 C4 C5 -169.25(15) . . . . ? Ru1 O3 C4 C3 9.9(3) . . . . ? Ru1 O4 C7 C8 -1.9(3) . . . . ? Ru1 O4 C7 C6 178.91(17) . . . . ? Ru1 O5 C9 C10 -178.40(14) . . . . ? Ru1 O5 C9 C8 3.0(3) . . . . ? Ru1 O2 C2 C1 179.98(13) . . . . ? Ru1 O2 C2 C3 -1.9(3) . . . . ? Ru1 N1 C11 C12 -175.76(11) . . . . ? O3 C4 C3 C2 0.8(4) . . . . ? O4 Ru1 O1 Ru1 177.70(4) . . . 2_556 ? O4 C7 C8 C9 -2.5(4) . . . . ? O5 Ru1 O1 Ru1 -88.84(4) . . . 2_556 ? O2 Ru1 O1 Ru1 89.56(4) . . . 2_556 ? N1 Ru1 O1 Ru1 -1.22(5) . . . 2_556 ? N1 N1 C11 C12 0.7(2) 2_556 . . . ? C7 C8 C9 O5 2.0(4) . . . . ? C7 C8 C9 C10 -176.6(2) . . . . ? C4 C3 C2 O2 -5.1(4) . . . . ? C4 C3 C2 C1 172.9(2) . . . . ? C5 C4 C3 C2 179.9(2) . . . . ? C11 C12 C11 N1 -0.27(10) 2_556 . . . ? C6 C7 C8 C9 176.6(2) . . . . ?