#------------------------------------------------------------------------------ #$Date: 2021-10-29 02:52:10 +0300 (Fri, 29 Oct 2021) $ #$Revision: 270127 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/70/86/7708639.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_7708639 loop_ _publ_author_name 'Biancalana, Lorenzo' 'Zanda, Emanuele' 'Hadiji, Mouna' 'Zacchini, Stefano' 'Pratesi, Alessandro' 'Pampaloni, Guido' 'Dyson, Paul J.' 'Marchetti, Fabio' _publ_section_title ; Role of the (pseudo)halido ligand in ruthenium(II) p-cymene \a-amino acid complexes in speciation, protein reactivity and cytotoxicity. ; _journal_name_full 'Dalton transactions (Cambridge, England : 2003)' _journal_paper_doi 10.1039/d1dt03274g _journal_year 2021 _chemical_absolute_configuration ad _chemical_formula_sum 'C16 H22 N2 O3 Ru S' _chemical_formula_weight 423.48 _space_group_crystal_system monoclinic _space_group_IT_number 4 _space_group_name_Hall 'P 2yb' _space_group_name_H-M_alt 'P 1 21 1' _atom_sites_solution_hydrogens geom _audit_creation_method SHELXL-2014/7 _audit_update_record ; 2021-08-23 deposited with the CCDC. 2021-10-22 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 90.801(5) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 5.9679(9) _cell_length_b 9.9595(15) _cell_length_c 14.192(2) _cell_measurement_reflns_used 7826 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 29.4365 _cell_measurement_theta_min 2.4985 _cell_volume 843.5(2) _computing_cell_refinement 'APEX3 (Bruker AXS, 2015)' _computing_data_collection 'APEX3 (Bruker AXS, 2015)' _computing_data_reduction 'SAINT (Bruker AXS, 2015)' _computing_molecular_graphics 'ORTEPIII (Johnson, 1996)' _computing_publication_material 'XCIF 2014/2 (Bruker AXS, 2014)' _computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)' _computing_structure_solution 'SHELXT (Sheldrick, 2015)' _diffrn_ambient_temperature 100(2) _diffrn_measured_fraction_theta_full 0.997 _diffrn_measured_fraction_theta_max 0.997 _diffrn_measurement_device_type 'PHOTON100 area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.1494 _diffrn_reflns_av_unetI/netI 0.0946 _diffrn_reflns_Laue_measured_fraction_full 0.997 _diffrn_reflns_Laue_measured_fraction_max 0.997 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_h_min -7 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_number 13243 _diffrn_reflns_point_group_measured_fraction_full 0.996 _diffrn_reflns_point_group_measured_fraction_max 0.996 _diffrn_reflns_theta_full 25.000 _diffrn_reflns_theta_max 25.000 _diffrn_reflns_theta_min 2.498 _diffrn_source 'fine-focus sealed tube' _exptl_absorpt_coefficient_mu 1.069 _exptl_absorpt_correction_T_max 0.7459 _exptl_absorpt_correction_T_min 0.4245 _exptl_absorpt_correction_type empirical _exptl_absorpt_process_details ; Data were corrected for Lorentz polarization and absorption effects (empirical absorption correction SADABS). R(int) = 0.1559 (selected reflections only, before parameter refinement) R(int) = 0.08923 (selected reflections only, after parameter refinement) ; _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 1.668 _exptl_crystal_description prism _exptl_crystal_F_000 432 _exptl_crystal_size_max 0.140 _exptl_crystal_size_mid 0.130 _exptl_crystal_size_min 0.090 _refine_diff_density_max 1.393 _refine_diff_density_min -0.636 _refine_diff_density_rms 0.123 _refine_ls_abs_structure_details ; Flack x determined using 1003 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; _refine_ls_abs_structure_Flack 0.06(4) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.018 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 212 _refine_ls_number_reflns 2953 _refine_ls_number_restraints 1 _refine_ls_restrained_S_all 1.018 _refine_ls_R_factor_all 0.0548 _refine_ls_R_factor_gt 0.0418 _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^)+(0.0331P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0885 _refine_ls_wR_factor_ref 0.0910 _reflns_Friedel_coverage 0.877 _reflns_Friedel_fraction_full 0.994 _reflns_Friedel_fraction_max 0.994 _reflns_number_gt 2569 _reflns_number_total 2953 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d1dt03274g2.cif _cod_data_source_block 2d _cod_original_cell_volume 843.4(2) _cod_original_sg_symbol_H-M 'P 21' _cod_database_code 7708639 _shelx_shelxl_version_number 2014/7 _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_min 0.865 _shelx_estimated_absorpt_t_max 0.910 _shelx_res_file ; p21_c.res created by SHELXL-2014/7 TITL p21_c.res in P2(1) CELL 0.71073 5.9679 9.9595 14.1916 90.000 90.801 90.000 ZERR 2.000 0.0009 0.0015 0.0021 0.000 0.005 0.000 LATT -1 SYMM -X, 1/2+Y, -Z SFAC C H N O Ru S UNIT 32 44 4 6 2 2 OMIT -3 50 L.S. 10 ACTA BOND $H conf htab EQIV $1 x-1, y, z HTAB N1 O2_$1 HTAB O3 O2_$1 HTAB C5 N2 HTAB C5 O2_$1 FMAP 2 PLAN 20 size 0.14 0.13 0.09 TEMP -173 WGHT 0.033100 FVAR 0.61996 RU1 5 0.769884 0.499402 0.752159 11.00000 0.01867 0.01750 = 0.01057 0.00167 -0.00542 -0.00050 N1 3 0.635021 0.611139 0.635217 11.00000 0.01940 0.01955 = 0.00515 0.00195 -0.00554 0.00245 AFIX 13 H1 2 0.511909 0.555830 0.606587 11.00000 -1.20000 AFIX 0 O1 4 1.025477 0.474448 0.655437 11.00000 0.02709 0.01899 = 0.00863 0.00378 -0.00118 0.00391 O2 4 1.196375 0.582567 0.540072 11.00000 0.02381 0.01733 = 0.01950 -0.00298 -0.00101 0.00130 O3 4 0.444145 0.815409 0.494879 11.00000 0.02786 0.02372 = 0.02178 0.00850 -0.01019 -0.00390 AFIX 147 H3 2 0.353328 0.753479 0.506846 11.00000 -1.50000 AFIX 0 C1 1 1.027179 0.558500 0.587121 11.00000 0.01842 0.01367 = 0.01823 -0.00992 -0.00242 -0.00227 C2 1 0.808790 0.629393 0.561229 11.00000 0.01471 0.01815 = 0.01101 0.00189 -0.00275 -0.00383 AFIX 13 H2 2 0.749862 0.589312 0.501217 11.00000 -1.20000 AFIX 0 C3 1 0.825976 0.780737 0.547561 11.00000 0.02594 0.01458 = 0.01879 0.00344 -0.00100 0.00000 AFIX 23 H3A 2 0.942316 0.819650 0.589809 11.00000 -1.20000 H3B 2 0.862164 0.802998 0.481511 11.00000 -1.20000 AFIX 0 C4 1 0.597037 0.831476 0.572445 11.00000 0.03509 0.02002 = 0.01306 -0.00299 -0.00199 0.00080 AFIX 13 H4 2 0.605443 0.928062 0.591420 11.00000 -1.20000 AFIX 0 C5 1 0.538815 0.745213 0.656610 11.00000 0.01946 0.02225 = 0.01328 0.00192 -0.00076 0.00312 AFIX 23 H5A 2 0.605948 0.782444 0.715202 11.00000 -1.20000 H5B 2 0.374390 0.739376 0.663982 11.00000 -1.20000 AFIX 0 C11 1 0.714009 0.284210 0.759875 11.00000 0.04075 0.01023 = 0.01194 0.00254 0.00233 -0.00324 C12 1 0.510431 0.347801 0.746194 11.00000 0.03555 0.01967 = 0.01301 0.00790 -0.00364 -0.01257 AFIX 13 H12 2 0.428650 0.333449 0.685040 11.00000 -1.20000 AFIX 0 C13 1 0.442649 0.454894 0.804163 11.00000 0.01309 0.02538 = 0.01048 0.00743 -0.00036 -0.00700 AFIX 13 H13 2 0.312877 0.511946 0.783788 11.00000 -1.20000 AFIX 0 C14 1 0.575442 0.495289 0.882683 11.00000 0.03027 0.01643 = 0.01156 -0.01027 0.00275 -0.00904 C15 1 0.782335 0.428000 0.897817 11.00000 0.01780 0.03032 = 0.01231 0.00187 -0.00349 0.00195 AFIX 13 H15 2 0.894362 0.469484 0.942049 11.00000 -1.20000 AFIX 0 C16 1 0.854450 0.325683 0.838244 11.00000 0.02558 0.02193 = 0.01347 -0.00038 -0.00320 0.00449 AFIX 13 H16 2 1.013406 0.294196 0.842281 11.00000 -1.20000 AFIX 0 C17 1 0.796481 0.177005 0.696583 11.00000 0.06373 0.02617 = 0.01796 0.00378 -0.00170 0.00674 AFIX 137 H17A 2 0.786169 0.089989 0.728470 11.00000 -1.50000 H17B 2 0.952948 0.194921 0.680711 11.00000 -1.50000 H17C 2 0.704800 0.175296 0.638764 11.00000 -1.50000 AFIX 0 C18 1 0.496822 0.607632 0.946468 11.00000 0.03069 0.02184 = 0.02441 -0.00090 -0.00626 0.00544 AFIX 13 H18 2 0.410606 0.673825 0.907321 11.00000 -1.20000 AFIX 0 C19 1 0.337735 0.545690 1.018107 11.00000 0.03598 0.03648 = 0.03566 -0.01710 0.00814 -0.00228 AFIX 137 H19A 2 0.232437 0.485430 0.985554 11.00000 -1.50000 H19B 2 0.254331 0.617199 1.049557 11.00000 -1.50000 H19C 2 0.424575 0.494780 1.065080 11.00000 -1.50000 AFIX 0 C20 1 0.685095 0.681496 0.997092 11.00000 0.05473 0.01980 = 0.02142 -0.00375 0.00765 -0.00328 AFIX 137 H20A 2 0.758976 0.620780 1.042112 11.00000 -1.50000 H20B 2 0.623761 0.758743 1.030858 11.00000 -1.50000 H20C 2 0.794282 0.712724 0.951038 11.00000 -1.50000 AFIX 0 C21 1 1.032615 0.771127 0.800584 11.00000 0.01773 0.02794 = 0.01956 0.00680 -0.00007 0.00791 N2 3 0.946379 0.670705 0.783387 11.00000 0.02933 0.01634 = 0.01423 0.00835 -0.00354 -0.01085 S1 6 1.159385 0.912564 0.825679 11.00000 0.03340 0.02048 = 0.03427 -0.00754 -0.00250 -0.00429 HKLF 4 REM p21_c.res in P2(1) REM R1 = 0.0418 for 2569 Fo > 4sig(Fo) and 0.0548 for all 2953 data REM 212 parameters refined using 1 restraints END WGHT 0.0331 0.0000 REM Instructions for potential hydrogen bonds HTAB N1 O2_$1 HTAB O3 O2_$1 HTAB C5 N2 HTAB C5 O2_$1 REM Highest difference peak 1.393, deepest hole -0.636, 1-sigma level 0.123 Q1 1 0.6249 0.4641 0.7705 11.00000 0.05 1.39 Q2 1 0.8783 0.4234 0.7377 11.00000 0.05 1.31 Q3 1 0.6723 0.5716 0.7645 11.00000 0.05 1.28 Q4 1 0.8767 0.5708 0.7390 11.00000 0.05 1.27 Q5 1 0.6250 0.5371 0.7723 11.00000 0.05 1.18 Q6 1 0.7506 0.4992 0.7151 11.00000 0.05 0.53 Q7 1 0.5864 0.3346 0.7809 11.00000 0.05 0.52 Q8 1 0.7692 0.7056 0.7994 11.00000 0.05 0.52 Q9 1 1.0794 1.0009 0.8426 11.00000 0.05 0.50 Q10 1 1.2448 0.9939 0.8194 11.00000 0.05 0.46 Q11 1 1.2738 0.8552 0.8128 11.00000 0.05 0.46 Q12 1 0.5048 0.3828 0.7943 11.00000 0.05 0.43 Q13 1 0.9997 0.9128 0.8553 11.00000 0.05 0.42 Q14 1 1.3363 0.9301 0.8044 11.00000 0.05 0.42 Q15 1 0.3366 0.5589 0.8213 11.00000 0.05 0.41 Q16 1 0.6135 0.6722 0.7708 11.00000 0.05 0.41 Q17 1 0.8296 0.1431 0.7313 11.00000 0.05 0.39 Q18 1 1.0866 0.5045 0.8898 11.00000 0.05 0.39 Q19 1 0.7683 0.2961 0.7968 11.00000 0.05 0.39 Q20 1 0.5928 0.6583 0.7917 11.00000 0.05 0.38 ; _shelx_res_checksum 72408 _shelx_hkl_file ; 1 0 0 11.00 2.90 -1 0 0 4.30 7.00 -1 0 0 3.90 3.60 -1 0 0 1.20 2.70 -1 0 0 0.40 1.60 -1 0 0 -8.90 21.90 1 0 0 -10.60 8.90 1 0 0 1.50 2.70 1 0 0 -3.50 11.50 -2 0 0 1242.08 215.58 -2 0 0 968.60 70.39 2 0 0 884.41 68.59 2 0 0 856.21 232.08 2 0 0 966.20 69.49 -2 0 0 948.51 69.19 2 0 0 1082.59 76.89 -2 0 0 978.50 69.59 3 0 0 719.13 54.59 -3 0 0 734.23 56.09 3 0 0 418.16 144.69 -3 0 0 697.83 55.79 3 0 0 870.41 68.29 -3 0 0 811.52 54.99 -3 0 0 1380.46 294.87 -4 0 0 968.90 271.77 4 0 0 1188.78 317.37 -4 0 0 668.53 52.39 -4 0 0 689.93 51.89 4 0 0 680.03 50.79 -5 0 0 611.54 46.30 5 0 0 566.84 44.20 5 0 0 228.78 145.29 -5 0 0 898.81 300.57 6 0 0 250.97 134.19 -6 0 0 339.57 211.08 7 0 0 184.98 18.40 -7 0 0 40.40 207.58 7 0 0 337.67 252.57 0 -1 0 4.00 1.20 0 -1 0 2.20 1.00 0 1 0 1.30 1.50 0 1 0 7.00 2.10 0 1 0 4.70 1.60 0 1 0 3.40 1.40 0 1 0 -10.90 8.10 1 -1 0 3430.76 252.27 -1 -1 0 3105.89 252.97 -1 -1 0 3529.45 322.07 -1 -1 0 3734.83 252.57 -1 -1 0 3286.67 252.67 1 -1 0 4279.47 254.87 -1 -1 0 3869.11 252.57 1 -1 0 3843.82 252.77 1 1 0 3822.32 252.57 -1 1 0 3497.55 252.37 -1 1 0 3249.48 251.87 -1 1 0 3978.50 252.67 -1 1 0 3632.54 324.57 1 1 0 3696.93 252.47 2 -1 0 607.14 158.98 -2 -1 0 457.65 147.89 2 -1 0 476.15 36.60 2 -1 0 583.14 48.50 -2 -1 0 442.06 41.90 -2 -1 0 500.05 37.90 -2 -1 0 518.15 37.30 -2 -1 0 551.44 37.50 2 1 0 490.45 37.10 2 1 0 465.25 37.70 -2 1 0 468.15 37.30 2 1 0 519.35 46.70 2 1 0 517.35 38.00 2 1 0 820.72 231.98 -2 1 0 537.95 149.88 -2 1 0 546.25 38.10 -2 1 0 505.75 36.60 -3 -1 0 1211.78 215.78 3 -1 0 1231.08 282.07 -3 -1 0 920.31 68.99 3 -1 0 894.51 67.79 -3 -1 0 1036.70 69.99 3 1 0 921.61 68.29 -3 1 0 980.00 67.89 -3 1 0 1138.09 291.47 -3 1 0 940.11 68.89 3 1 0 922.11 82.69 -3 1 0 929.71 69.19 -4 -1 0 381.16 30.10 -4 -1 0 711.53 241.28 4 -1 0 357.16 28.70 4 -1 0 363.66 158.08 4 1 0 354.96 29.40 -4 1 0 549.65 220.18 -4 1 0 398.36 30.80 4 1 0 473.05 196.98 4 1 0 267.27 49.70 -5 -1 0 134.89 16.20 -5 -1 0 225.48 178.78 5 -1 0 104.89 31.80 5 -1 0 30.70 116.89 5 -1 0 151.18 23.20 -5 -1 0 125.29 17.10 -5 1 0 187.98 137.19 5 1 0 118.09 33.60 -5 1 0 132.79 16.50 5 1 0 255.57 210.88 5 1 0 126.39 14.50 -6 -1 0 116.19 18.20 -6 -1 0 87.99 16.60 -6 -1 0 399.56 161.88 6 -1 0 93.99 30.40 6 -1 0 121.69 172.48 6 -1 0 108.89 13.20 6 1 0 63.19 145.09 6 1 0 108.49 16.20 6 1 0 73.29 26.90 -6 1 0 97.39 17.00 -6 1 0 325.67 193.58 7 -1 0 169.58 42.20 7 -1 0 639.44 258.47 -7 -1 0 116.49 18.40 -7 -1 0 202.18 215.08 -7 1 0 537.95 265.77 -7 1 0 131.89 19.30 7 1 0 138.69 37.10 7 1 0 -105.89 259.97 7 1 0 209.38 18.90 8 -1 0 556.14 65.29 8 1 0 662.93 67.39 8 1 0 783.92 49.99 0 -2 0 2097.19 137.09 0 -2 0 1869.81 136.19 0 -2 0 1879.21 136.39 0 2 0 1929.81 137.49 0 2 0 2322.97 237.18 0 2 0 1936.71 136.49 0 2 0 1952.50 136.29 1 -2 0 168.58 12.30 1 -2 0 197.68 19.90 -1 -2 0 135.09 12.30 -1 -2 0 160.28 13.80 -1 -2 0 177.88 82.79 1 -2 0 165.38 13.10 -1 -2 0 136.89 15.70 1 -2 0 126.19 19.80 -1 2 0 165.98 13.10 1 2 0 156.08 13.90 -1 2 0 153.88 16.30 1 2 0 142.09 14.80 1 2 0 287.67 105.39 -1 2 0 262.37 92.19 -1 2 0 139.19 19.40 2 -2 0 1756.62 118.19 2 -2 0 1666.13 114.09 -2 -2 0 1648.24 113.89 -2 -2 0 1631.34 112.49 -2 -2 0 1175.08 202.58 -2 2 0 1438.96 213.78 2 2 0 1568.34 117.69 2 2 0 1595.14 113.39 -2 2 0 1706.23 112.79 -2 2 0 1512.55 113.09 -2 2 0 1592.94 111.69 2 2 0 1490.55 227.68 2 2 0 1520.65 112.79 3 -2 0 271.67 38.60 3 -2 0 451.65 169.28 -3 -2 0 303.47 25.60 -3 -2 0 329.17 27.20 -3 -2 0 297.27 118.19 3 -2 0 324.07 24.40 3 2 0 315.87 25.70 3 2 0 348.67 156.48 -3 2 0 521.35 192.78 -3 2 0 310.07 25.90 -3 2 0 324.97 24.40 3 2 0 312.77 40.70 -3 2 0 324.67 26.20 4 -2 0 588.14 39.40 -4 -2 0 488.35 40.20 -4 -2 0 1008.20 331.07 4 -2 0 557.44 211.98 -4 -2 0 525.65 41.60 4 2 0 517.95 40.30 4 2 0 404.06 57.89 4 2 0 730.43 255.97 -4 2 0 558.74 209.48 -4 2 0 515.75 41.10 5 -2 0 293.27 48.10 5 -2 0 319.97 25.50 5 -2 0 52.19 136.29 -5 -2 0 316.37 27.80 -5 -2 0 897.51 296.37 -5 -2 0 319.37 29.80 -5 2 0 298.37 28.10 5 2 0 149.49 148.49 -5 2 0 258.87 264.57 5 2 0 295.17 46.80 5 2 0 303.77 27.10 6 -2 0 112.89 36.50 -6 -2 0 136.59 17.40 6 -2 0 146.19 14.80 6 -2 0 -6.60 203.08 -6 -2 0 87.09 148.59 -6 -2 0 139.59 21.60 -6 2 0 145.39 174.58 6 2 0 133.69 17.50 6 2 0 117.89 32.40 -6 2 0 129.79 17.90 6 2 0 59.79 264.77 -7 -2 0 220.98 24.80 -7 -2 0 260.97 255.37 7 -2 0 251.17 47.30 -7 -2 0 246.58 29.80 -7 2 0 214.28 25.50 7 2 0 299.27 49.60 7 2 0 249.38 26.70 7 2 0 308.07 271.67 -7 2 0 216.58 19.90 8 2 0 887.51 79.09 8 2 0 807.22 61.59 0 -3 0 2.50 4.70 0 -3 0 -7.00 5.20 0 3 0 -20.60 50.39 0 3 0 -7.50 7.80 0 3 0 4.50 3.50 0 3 0 0.70 4.70 1 -3 0 1316.87 78.89 1 -3 0 1119.99 79.19 -1 -3 0 1279.07 81.09 -1 -3 0 986.30 78.59 -1 -3 0 1125.69 190.98 -1 3 0 926.41 158.98 1 3 0 1121.29 79.79 -1 3 0 1086.59 79.19 -1 3 0 1038.90 80.89 1 3 0 1263.07 203.98 1 3 0 997.00 78.69 -2 -3 0 685.63 199.28 -2 -3 0 478.75 38.50 2 -3 0 533.65 43.70 2 3 0 427.36 165.18 -2 3 0 476.75 35.10 -2 3 0 466.15 149.99 -2 3 0 468.35 36.60 2 3 0 458.75 37.00 3 -3 0 1198.28 86.09 -3 -3 0 1217.58 87.49 3 -3 0 1022.30 93.59 -3 -3 0 1263.77 88.19 3 -3 0 1574.54 268.17 -3 -3 0 1317.27 237.48 -3 3 0 1547.65 320.47 3 3 0 940.21 226.88 -3 3 0 1123.19 85.99 3 3 0 1270.47 94.69 -3 3 0 1231.78 84.29 3 3 0 1237.08 87.09 -3 3 0 1173.48 86.79 -4 -3 0 513.35 224.88 4 -3 0 451.25 183.28 -4 -3 0 437.36 37.20 4 -3 0 536.75 62.39 -4 -3 0 477.15 39.40 -4 3 0 733.23 255.07 4 3 0 427.26 255.27 -4 3 0 506.35 34.90 -4 3 0 475.75 38.20 4 3 0 464.05 37.80 4 3 0 348.67 56.79 5 -3 0 256.87 46.60 5 -3 0 362.66 173.38 -5 -3 0 253.37 24.00 -5 -3 0 221.58 26.20 -5 -3 0 115.39 195.18 -5 3 0 263.87 24.90 5 3 0 483.85 227.28 -5 3 0 294.77 179.88 -5 3 0 268.87 20.50 5 3 0 212.78 41.20 5 3 0 247.08 23.40 -6 -3 0 158.18 18.80 6 -3 0 2.20 188.48 6 -3 0 123.69 37.30 -6 -3 0 145.29 24.60 -6 -3 0 128.79 185.48 -6 3 0 157.48 19.50 6 3 0 147.09 18.40 6 3 0 138.19 36.40 6 3 0 536.75 153.38 -6 3 0 156.08 14.30 -6 3 0 325.77 234.68 -7 -3 0 434.46 39.20 -7 -3 0 606.74 344.07 7 -3 0 230.68 355.86 7 -3 0 358.26 56.09 -7 -3 0 319.97 32.80 -7 3 0 311.37 27.10 -7 3 0 343.87 33.40 -7 3 0 89.19 249.08 7 3 0 406.86 55.19 7 3 0 502.55 401.56 7 3 0 353.06 33.10 8 -3 0 668.13 67.69 8 3 0 856.31 55.99 8 3 0 707.63 67.29 0 -4 0 1287.47 85.89 0 -4 0 1050.29 82.79 0 4 0 1137.79 83.29 0 4 0 1372.76 202.98 0 4 0 1190.78 83.79 -1 -4 0 280.77 25.60 -1 -4 0 230.68 20.50 1 -4 0 299.17 25.80 1 -4 0 298.47 26.60 -1 4 0 266.97 21.50 -1 4 0 267.97 21.10 1 4 0 216.98 21.90 1 4 0 252.67 21.30 1 4 0 410.26 165.88 1 4 0 408.46 173.68 -1 4 0 273.87 118.49 -2 -4 0 504.85 165.68 -2 -4 0 542.35 39.20 -2 4 0 477.45 34.10 2 4 0 464.55 36.60 2 4 0 398.06 39.20 -2 4 0 320.07 115.69 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3 16 95.89 21.10 3 3 -16 125.39 25.90 -1 -3 16 291.87 35.00 -1 -3 16 313.57 39.90 -1 3 16 299.07 28.10 1 3 -16 274.27 32.60 -1 3 16 283.67 32.50 0 -3 -16 91.49 30.10 0 -3 16 102.29 38.60 0 -3 16 77.89 27.60 0 3 16 133.09 16.00 0 3 -16 85.19 19.90 0 3 16 122.29 21.60 0 3 -16 158.28 22.50 1 -3 16 327.47 61.39 -1 -3 -16 315.07 50.29 1 -3 16 287.17 46.30 -1 3 -16 422.86 37.50 1 3 16 315.77 34.20 -2 -3 -16 141.99 30.80 2 -3 16 118.39 17.90 2 -3 16 121.89 40.50 2 3 16 81.29 37.30 -2 3 -16 159.18 24.20 2 3 16 123.59 22.00 3 -3 16 99.09 45.30 -3 -3 -16 160.48 36.30 -3 3 -16 160.88 32.80 3 3 16 136.69 48.80 3 3 16 140.79 23.30 -3 3 -16 214.48 28.10 -4 -3 -16 64.19 23.60 4 -3 16 57.19 46.20 -4 3 -16 208.78 46.80 -4 3 -16 73.49 24.70 4 3 16 27.80 45.00 -4 4 16 261.37 28.70 -3 -4 16 0.40 14.70 3 -4 -16 39.90 30.60 3 4 -16 31.90 12.20 -3 4 16 -2.50 12.60 -3 4 16 45.30 13.60 2 -4 -16 298.47 58.79 -2 -4 16 306.47 37.50 -2 4 16 427.86 38.70 -2 4 16 604.04 162.48 1 -4 -16 34.20 26.40 -1 -4 16 37.10 22.30 -1 -4 16 14.30 18.40 -1 4 16 -10.10 12.50 1 4 -16 29.50 12.10 0 -4 16 184.08 33.00 0 -4 16 138.09 36.30 0 -4 -16 198.18 39.90 0 4 -16 236.38 27.30 0 4 16 170.98 26.70 0 4 -16 197.58 24.70 -1 -4 -16 85.69 27.00 1 -4 16 49.90 28.10 1 -4 16 3.30 30.60 -1 -4 -16 60.09 27.30 -1 4 -16 97.09 17.10 -1 4 -16 77.29 18.80 1 4 16 49.00 17.50 2 -4 16 316.07 29.00 -2 -4 -16 313.97 45.30 2 -4 16 285.67 50.09 -2 4 -16 396.36 37.40 2 4 16 234.38 33.00 2 4 16 390.36 66.69 3 -4 16 27.40 40.20 -3 -4 -16 85.79 27.00 3 -4 16 28.40 28.80 -3 4 -16 69.49 21.90 3 4 16 21.70 36.10 3 4 16 113.29 21.90 4 -4 16 33.70 32.50 -4 -4 -16 106.69 28.60 4 4 16 185.48 23.40 -3 -5 16 261.87 35.20 3 -5 -16 295.07 52.39 -3 5 16 233.98 32.10 3 5 -16 317.97 34.90 -1 -5 16 364.26 42.70 1 -5 -16 285.17 86.99 1 5 -16 307.77 34.30 -1 5 16 298.87 37.40 -1 5 16 123.39 129.29 0 -5 16 76.09 27.60 0 5 16 445.46 134.99 0 5 -16 109.69 21.50 0 5 16 60.29 19.50 -1 -5 -16 155.88 38.90 -1 -5 -16 225.58 38.50 1 -5 16 135.19 33.80 -1 5 -16 235.48 21.20 1 5 16 139.29 25.50 1 5 16 444.66 178.28 -1 5 -16 197.28 27.50 2 -5 16 17.00 27.00 -2 -5 -16 91.79 27.60 2 -5 16 25.30 35.90 2 5 16 25.50 34.30 2 5 16 239.98 223.08 2 5 16 37.00 18.30 3 -5 16 157.98 44.60 -3 -5 -16 137.69 32.20 3 -5 16 54.29 29.70 3 5 16 85.59 22.50 3 5 16 80.39 41.40 -3 5 -16 85.09 24.20 -2 -6 16 240.68 33.40 2 -6 -16 300.97 51.69 -2 6 16 218.88 31.60 2 6 -16 269.77 31.50 1 -6 -16 105.59 37.10 -1 6 16 71.69 19.60 1 6 -16 85.99 22.80 1 6 -16 151.28 25.10 0 -6 16 361.96 47.70 0 -6 -16 321.07 52.39 0 6 -16 412.26 39.60 0 6 16 324.17 39.80 -1 -6 -16 2.00 16.40 1 -6 16 -2.20 25.60 -1 -6 -16 47.80 21.90 1 6 16 8.90 15.50 -1 6 -16 4.30 12.30 2 -6 16 110.39 34.10 -2 -6 -16 238.08 40.80 2 6 16 135.89 42.10 2 6 16 184.88 29.30 -2 6 -16 193.88 28.00 3 -6 16 64.59 31.90 -3 -6 -16 82.69 28.50 3 6 16 72.79 20.50 2 -7 -16 311.27 44.50 1 -7 -16 205.68 46.60 1 7 -16 234.08 27.30 1 7 -16 183.58 29.10 -1 7 16 162.38 27.90 0 -7 16 110.99 29.50 0 -7 -16 10.80 19.20 0 7 -16 28.20 16.10 0 7 16 9.30 14.70 1 -7 16 239.78 43.70 -1 -7 -16 193.48 45.60 1 7 16 180.98 30.30 -1 7 -16 255.47 30.70 2 -7 16 52.99 30.80 2 7 16 78.49 34.50 2 7 16 67.39 20.60 -2 7 -16 65.09 19.10 0 -8 16 329.27 50.89 3 0 -17 200.28 27.20 -3 0 17 229.58 29.80 -1 0 17 323.47 47.30 -1 0 17 424.36 38.60 -1 0 17 373.96 38.50 1 0 -17 434.56 55.09 0 0 -17 163.28 34.00 0 0 17 83.39 19.80 0 0 17 126.09 23.00 0 0 -17 152.38 38.50 -1 0 -17 441.06 48.70 1 0 17 314.67 64.39 1 0 17 336.47 34.60 2 0 17 -19.20 35.80 -2 0 -17 99.99 19.60 -2 0 -17 70.49 25.80 2 0 17 53.59 15.50 3 0 17 324.97 30.50 -3 0 -17 268.57 44.10 -2 -1 17 182.48 27.20 -2 1 17 162.38 24.90 2 1 -17 156.98 25.70 -2 1 17 127.09 24.40 -1 -1 17 65.09 19.40 1 -1 -17 125.29 35.70 -1 -1 17 62.79 24.60 -1 1 17 55.99 18.10 1 1 -17 59.69 17.60 1 1 -17 149.99 39.10 -1 1 17 69.19 17.90 0 -1 -17 233.68 46.60 0 -1 17 210.08 29.00 0 -1 17 250.57 32.40 0 1 17 285.07 29.10 0 1 17 234.28 29.40 1 -1 17 11.20 32.80 -1 -1 -17 53.59 22.10 1 -1 17 19.30 14.80 1 1 17 21.40 16.30 -1 1 -17 48.80 19.40 1 1 17 42.10 33.90 -1 1 -17 38.20 21.30 1 1 17 48.30 17.50 -2 -1 -17 389.96 33.70 2 -1 17 271.17 32.60 2 -1 17 329.97 71.39 -2 -1 -17 314.27 46.90 2 1 17 353.96 33.80 2 1 17 323.87 71.39 -2 1 -17 308.57 46.60 3 -1 17 69.59 62.59 -3 -1 -17 140.29 35.30 3 1 17 133.79 23.40 -3 1 -17 154.48 33.70 3 1 17 75.49 45.60 -4 -2 17 16.00 15.70 4 2 -17 50.39 17.90 -4 2 17 19.80 15.10 -4 2 17 35.30 14.40 -3 -2 17 205.28 31.10 3 -2 -17 344.47 66.69 -3 2 17 240.18 26.60 3 2 -17 163.48 27.90 -3 2 17 124.29 24.80 -1 -2 17 428.16 41.20 -1 -2 17 426.96 45.60 1 -2 -17 379.76 55.99 -1 2 17 421.36 36.40 1 2 -17 393.46 39.60 -1 2 17 372.66 40.00 0 -2 17 32.30 26.50 0 -2 -17 64.89 27.70 0 -2 17 115.49 35.80 0 2 -17 85.79 19.60 0 2 17 74.89 15.80 0 2 17 55.19 18.10 1 -2 17 286.17 30.50 1 -2 17 308.57 53.59 -1 -2 -17 270.27 46.30 1 2 17 281.97 32.00 1 2 17 308.87 29.10 2 -2 17 80.39 16.30 -2 -2 -17 57.49 25.90 2 -2 17 35.10 39.40 2 2 17 42.50 46.30 -2 2 -17 76.59 29.00 2 2 17 55.39 18.20 -2 2 -17 122.99 24.50 3 -2 17 63.69 52.39 -3 -2 -17 272.27 40.80 3 2 17 157.58 24.10 3 2 17 121.19 48.90 -3 2 -17 183.68 36.40 -3 -3 17 29.20 17.50 -3 3 17 65.09 16.70 -3 3 17 34.30 16.20 3 3 -17 59.29 18.50 2 -3 -17 292.97 91.69 -2 -3 17 234.58 49.50 -2 3 17 268.87 27.30 -2 3 17 185.18 29.70 2 3 -17 259.57 31.30 -1 -3 17 22.40 23.10 -1 -3 17 -3.90 14.50 1 -3 -17 25.10 22.10 -1 3 17 5.10 13.40 -1 3 17 46.40 13.40 1 3 -17 -2.10 11.00 0 -3 17 314.77 58.29 0 -3 17 277.07 43.20 0 -3 -17 226.88 46.00 0 3 -17 288.47 30.30 0 3 -17 349.17 34.10 0 3 17 310.47 27.30 0 3 17 222.18 32.00 -1 -3 -17 56.89 41.20 1 -3 17 93.89 38.80 1 -3 17 43.20 28.00 -1 -3 -17 103.89 31.90 1 -3 17 120.99 19.50 1 3 17 84.19 19.50 -1 3 -17 84.19 19.60 2 -3 17 197.08 45.30 2 -3 17 313.97 27.00 2 -3 17 233.38 52.59 -2 -3 -17 292.37 44.60 2 3 17 248.88 31.10 2 3 17 208.98 49.00 -3 -3 -17 56.29 24.10 3 -3 17 22.20 41.70 3 3 17 55.59 18.30 3 3 17 5.10 37.80 -3 4 17 442.36 38.90 2 -4 -17 80.39 36.00 -2 4 17 156.18 20.30 -1 -4 17 238.08 37.80 1 -4 -17 176.08 47.80 1 4 -17 202.58 28.40 -1 4 17 254.37 23.90 0 -4 17 -7.90 30.00 0 -4 -17 39.40 26.60 0 -4 17 58.09 27.00 0 4 -17 49.10 16.70 0 4 -17 22.70 14.00 0 4 17 9.30 15.80 1 -4 17 178.18 42.90 -1 -4 -17 206.48 44.50 1 -4 17 156.38 35.40 1 4 17 195.38 28.70 2 -4 17 65.69 30.30 2 -4 17 58.99 39.80 2 -4 17 99.29 16.10 -2 4 -17 113.79 37.00 2 4 17 63.79 19.80 2 4 17 99.49 41.30 3 -4 17 177.48 39.10 -3 -4 -17 310.07 45.30 3 -4 17 225.08 51.29 3 4 17 176.38 51.79 3 4 17 178.48 28.70 -2 -5 17 131.29 26.00 2 5 -17 228.38 27.80 -2 5 17 109.89 22.10 -1 -5 17 82.89 25.40 -1 -5 17 32.70 24.00 -1 5 17 25.70 17.60 1 5 -17 66.59 16.90 -1 -5 -17 71.59 25.20 1 -5 17 7.30 26.60 -1 5 -17 21.30 18.40 2 -5 17 295.57 50.09 2 -5 17 289.07 52.39 2 5 17 303.57 36.20 2 5 17 295.37 64.49 -2 5 -17 426.16 40.90 -1 -6 17 461.55 49.99 1 -6 -17 513.95 56.99 1 6 -17 346.17 41.40 0 -6 17 63.49 26.70 0 -6 -17 16.90 20.60 0 6 17 2.90 14.90 0 6 -17 13.40 14.90 1 -6 17 171.98 38.40 -1 6 -17 255.87 32.30 1 6 17 211.78 31.10 0 0 18 183.98 28.10 0 0 18 150.48 24.30 1 0 18 -18.40 18.10 -1 0 -18 50.79 23.70 1 0 18 25.20 35.20 1 0 18 -2.80 14.80 2 0 18 329.17 33.50 2 0 18 305.27 61.19 -2 0 -18 387.76 51.79 3 0 18 11.50 45.60 -3 0 -18 46.80 23.20 -3 1 18 270.97 35.20 -1 -1 18 141.79 26.10 -1 -1 18 121.49 28.40 1 1 -18 129.59 23.60 -1 1 18 192.28 25.60 -1 1 18 107.19 22.00 0 -1 18 28.30 14.40 0 -1 18 67.09 32.80 0 -1 -18 52.59 24.90 0 -1 18 -0.90 17.30 0 1 18 -9.50 15.20 0 1 18 29.20 15.30 -1 -1 -18 248.98 45.00 1 -1 18 180.38 46.20 1 -1 18 131.39 22.90 1 1 18 176.68 25.80 -1 1 -18 202.08 41.00 1 1 18 126.89 23.00 1 1 18 102.59 49.10 -2 -1 -18 41.80 25.20 2 -1 18 25.60 14.50 2 -1 18 15.80 49.50 2 1 18 35.60 39.20 -2 1 -18 14.40 21.70 2 1 18 26.80 15.50 3 -1 18 427.46 73.69 -3 -1 -18 449.76 56.19 3 1 18 333.97 69.59 3 1 18 419.66 45.10 -3 1 -18 384.66 54.49 3 -2 -18 1119.49 87.99 -2 2 18 259.37 29.70 -1 -2 18 26.40 17.30 -1 -2 18 66.79 24.70 1 2 -18 35.30 14.40 -1 2 18 25.50 17.90 -1 2 18 22.20 15.00 0 -2 18 222.68 30.80 0 -2 -18 309.87 99.49 0 -2 18 298.47 37.00 0 -2 18 226.88 39.20 0 2 18 325.47 38.20 0 2 18 281.07 32.60 1 -2 18 1.10 31.40 1 -2 18 17.30 15.30 1 -2 18 15.70 37.30 1 2 18 14.50 16.10 1 2 18 31.60 15.00 1 2 18 40.90 35.00 -1 2 -18 90.19 21.50 -2 -2 -18 369.36 51.09 2 -2 18 287.97 58.99 2 -2 18 264.77 28.80 2 2 18 280.37 31.40 2 2 18 229.48 54.59 2 -3 -18 497.25 57.59 -1 -3 18 411.36 48.70 -1 -3 18 344.07 65.59 1 -3 -18 489.35 61.49 -1 -3 18 556.74 60.59 -1 3 18 468.25 39.60 1 3 -18 370.66 40.90 -1 3 18 330.67 42.00 1 -3 18 199.98 27.20 1 -3 18 202.38 49.30 1 3 18 254.87 31.70 -1 3 -18 305.57 33.30 2 -3 18 64.89 22.40 2 -3 18 70.79 33.30 2 -3 18 33.10 42.00 2 3 18 44.90 35.30 2 3 18 67.39 20.00 -2 3 -18 160.08 39.20 2 4 -18 286.57 37.10 -2 4 18 414.56 33.20 1 4 -18 50.09 17.60 0 -4 18 260.57 42.00 0 -4 -18 348.67 51.49 0 -4 18 202.48 45.20 0 4 18 320.67 35.50 0 4 -18 314.67 36.40 -1 -4 -18 443.86 53.69 -1 -4 -18 323.87 51.49 1 4 18 335.47 46.30 -1 4 -18 310.87 39.20 2 -4 18 148.99 47.00 2 -4 18 214.58 38.70 2 4 18 201.38 28.30 2 4 18 135.29 42.40 -1 -5 18 312.87 40.80 1 5 -18 235.58 30.70 1 -5 18 196.18 37.90 1 5 18 159.78 28.70 -1 0 19 268.97 31.70 -1 0 19 205.68 30.10 0 0 19 22.10 16.40 0 0 19 37.30 20.50 1 0 19 233.68 51.99 1 0 19 168.88 27.20 1 0 19 246.48 31.90 -2 -1 19 280.87 32.10 -2 1 19 291.07 31.80 -2 1 19 157.58 28.50 2 1 -19 196.48 27.50 0 -1 19 256.07 50.29 0 -1 19 442.26 41.30 0 -1 19 444.56 66.49 0 -1 19 316.47 37.00 0 1 19 395.76 36.70 1 -1 19 55.39 25.10 1 -1 19 9.90 14.60 1 1 19 54.19 37.70 1 1 19 32.40 17.00 1 1 19 93.09 21.80 -1 -2 19 299.77 39.40 1 2 -19 280.67 29.70 -1 2 19 202.48 31.70 0 -2 19 34.80 28.80 0 -2 19 37.60 36.40 0 -2 19 29.70 18.20 0 -2 19 24.90 23.40 0 2 19 90.39 17.90 1 -2 19 117.49 39.10 1 -2 19 150.68 23.80 1 -2 19 155.48 48.60 1 2 19 137.09 43.30 -1 2 -19 229.88 30.00 1 2 19 144.49 25.10 -1 -3 19 109.59 33.50 -1 -3 19 97.79 27.30 1 3 -19 69.39 17.90 0 3 -19 513.35 44.20 1 -3 19 66.99 34.00 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 63192 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Ru1 Ru 0.76988(10) 0.49940(10) 0.75216(4) 0.01563(19) Uani 1 1 d . . . . . N1 N 0.6350(12) 0.6111(7) 0.6352(4) 0.0148(16) Uani 1 1 d . . . . . H1 H 0.5119 0.5558 0.6066 0.018 Uiso 1 1 calc R U . . . O1 O 1.0255(9) 0.4744(6) 0.6554(3) 0.0182(17) Uani 1 1 d . . . . . O2 O 1.1964(10) 0.5826(6) 0.5401(4) 0.0202(14) Uani 1 1 d . . . . . O3 O 0.4441(11) 0.8154(7) 0.4949(4) 0.0246(16) Uani 1 1 d . . . . . H3 H 0.3533 0.7535 0.5068 0.037 Uiso 1 1 calc R U . . . C1 C 1.0272(15) 0.5585(9) 0.5871(6) 0.0168(19) Uani 1 1 d . . . . . C2 C 0.8088(14) 0.6294(9) 0.5612(6) 0.0147(19) Uani 1 1 d . . . . . H2 H 0.7499 0.5893 0.5012 0.018 Uiso 1 1 calc R U . . . C3 C 0.8260(15) 0.7807(9) 0.5476(6) 0.020(2) Uani 1 1 d . . . . . H3A H 0.9423 0.8196 0.5898 0.024 Uiso 1 1 calc R U . . . H3B H 0.8622 0.8030 0.4815 0.024 Uiso 1 1 calc R U . . . C4 C 0.5970(16) 0.8315(9) 0.5724(6) 0.023(2) Uani 1 1 d . . . . . H4 H 0.6054 0.9281 0.5914 0.027 Uiso 1 1 calc R U . . . C5 C 0.5388(15) 0.7452(9) 0.6566(6) 0.018(2) Uani 1 1 d . . . . . H5A H 0.6059 0.7824 0.7152 0.022 Uiso 1 1 calc R U . . . H5B H 0.3744 0.7394 0.6640 0.022 Uiso 1 1 calc R U . . . C11 C 0.7140(16) 0.2842(9) 0.7599(5) 0.021(2) Uani 1 1 d . . . . . C12 C 0.5104(16) 0.3478(9) 0.7462(6) 0.023(2) Uani 1 1 d . . . . . H12 H 0.4286 0.3334 0.6850 0.027 Uiso 1 1 calc R U . . . C13 C 0.4426(14) 0.4549(8) 0.8042(5) 0.016(2) Uani 1 1 d . . . . . H13 H 0.3129 0.5119 0.7838 0.020 Uiso 1 1 calc R U . . . C14 C 0.5754(13) 0.4953(15) 0.8827(5) 0.0194(17) Uani 1 1 d . . . . . C15 C 0.7823(14) 0.4280(9) 0.8978(6) 0.020(2) Uani 1 1 d . . . . . H15 H 0.8944 0.4695 0.9420 0.024 Uiso 1 1 calc R U . . . C16 C 0.8545(16) 0.3257(9) 0.8382(6) 0.020(2) Uani 1 1 d . . . . . H16 H 1.0134 0.2942 0.8423 0.024 Uiso 1 1 calc R U . . . C17 C 0.796(2) 0.1770(10) 0.6966(6) 0.036(3) Uani 1 1 d . . . . . H17A H 0.7862 0.0900 0.7285 0.054 Uiso 1 1 calc R U . . . H17B H 0.9529 0.1949 0.6807 0.054 Uiso 1 1 calc R U . . . H17C H 0.7048 0.1753 0.6388 0.054 Uiso 1 1 calc R U . . . C18 C 0.4968(17) 0.6076(10) 0.9465(6) 0.026(2) Uani 1 1 d . . . . . H18 H 0.4106 0.6738 0.9073 0.031 Uiso 1 1 calc R U . . . C19 C 0.3377(17) 0.5457(11) 1.0181(7) 0.036(3) Uani 1 1 d . . . . . H19A H 0.2324 0.4854 0.9856 0.054 Uiso 1 1 calc R U . . . H19B H 0.2543 0.6172 1.0496 0.054 Uiso 1 1 calc R U . . . H19C H 0.4246 0.4948 1.0651 0.054 Uiso 1 1 calc R U . . . C20 C 0.6851(18) 0.6815(10) 0.9971(6) 0.032(3) Uani 1 1 d . . . . . H20A H 0.7590 0.6208 1.0421 0.048 Uiso 1 1 calc R U . . . H20B H 0.6238 0.7587 1.0309 0.048 Uiso 1 1 calc R U . . . H20C H 0.7943 0.7127 0.9510 0.048 Uiso 1 1 calc R U . . . C21 C 1.0326(15) 0.7711(10) 0.8006(6) 0.022(2) Uani 1 1 d . . . . . N2 N 0.9464(13) 0.6707(8) 0.7834(5) 0.0200(18) Uani 1 1 d . . . . . S1 S 1.1594(4) 0.9126(3) 0.82568(18) 0.0294(6) Uani 1 1 d . . . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ru1 0.0187(3) 0.0175(3) 0.0106(3) 0.0017(4) -0.0054(2) -0.0005(5) N1 0.019(4) 0.020(4) 0.005(3) 0.002(3) -0.006(3) 0.002(3) O1 0.027(3) 0.019(5) 0.009(2) 0.004(3) -0.001(2) 0.004(3) O2 0.024(4) 0.017(3) 0.020(3) -0.003(3) -0.001(3) 0.001(3) O3 0.028(4) 0.024(4) 0.022(3) 0.008(3) -0.010(3) -0.004(3) C1 0.018(5) 0.014(4) 0.018(4) -0.010(4) -0.002(4) -0.002(4) C2 0.015(4) 0.018(5) 0.011(4) 0.002(4) -0.003(3) -0.004(4) C3 0.026(5) 0.015(5) 0.019(4) 0.003(4) -0.001(4) 0.000(4) C4 0.035(6) 0.020(5) 0.013(4) -0.003(4) -0.002(4) 0.001(5) C5 0.019(5) 0.022(5) 0.013(4) 0.002(4) -0.001(4) 0.003(4) C11 0.041(6) 0.010(5) 0.012(4) 0.003(4) 0.002(4) -0.003(4) C12 0.036(6) 0.020(5) 0.013(4) 0.008(4) -0.004(4) -0.013(5) C13 0.013(4) 0.025(6) 0.010(3) 0.007(3) 0.000(3) -0.007(3) C14 0.030(4) 0.016(4) 0.012(3) -0.010(6) 0.003(3) -0.009(8) C15 0.018(5) 0.030(6) 0.012(4) 0.002(4) -0.003(4) 0.002(4) C16 0.026(5) 0.022(6) 0.013(4) 0.000(4) -0.003(4) 0.004(4) C17 0.064(8) 0.026(6) 0.018(5) 0.004(4) -0.002(5) 0.007(6) C18 0.031(6) 0.022(6) 0.024(5) -0.001(4) -0.006(4) 0.005(4) C19 0.036(6) 0.036(7) 0.036(5) -0.017(5) 0.008(4) -0.002(5) C20 0.055(7) 0.020(6) 0.021(5) -0.004(4) 0.008(5) -0.003(5) C21 0.018(5) 0.028(6) 0.020(4) 0.007(4) 0.000(4) 0.008(4) N2 0.029(5) 0.016(5) 0.014(4) 0.008(4) -0.004(3) -0.011(4) S1 0.0334(15) 0.0205(14) 0.0343(13) -0.0075(11) -0.0025(11) -0.0043(11) 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' S S 0.1246 0.1234 '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 N2 Ru1 O1 82.1(3) . . ? N2 Ru1 C13 124.4(3) . . ? O1 Ru1 C13 151.9(3) . . ? N2 Ru1 N1 85.5(3) . . ? O1 Ru1 N1 79.8(2) . . ? C13 Ru1 N1 92.3(3) . . ? N2 Ru1 C12 162.6(3) . . ? O1 Ru1 C12 114.9(3) . . ? C13 Ru1 C12 38.2(3) . . ? N1 Ru1 C12 94.1(3) . . ? N2 Ru1 C11 152.7(3) . . ? O1 Ru1 C11 91.7(3) . . ? C13 Ru1 C11 68.7(3) . . ? N1 Ru1 C11 119.6(3) . . ? C12 Ru1 C11 37.2(3) . . ? N2 Ru1 C16 115.2(3) . . ? O1 Ru1 C16 96.3(3) . . ? C13 Ru1 C16 81.2(3) . . ? N1 Ru1 C16 158.3(3) . . ? C12 Ru1 C16 68.1(3) . . ? C11 Ru1 C16 38.8(3) . . ? N2 Ru1 C15 93.2(3) . . ? O1 Ru1 C15 124.7(3) . . ? C13 Ru1 C15 68.1(3) . . ? N1 Ru1 C15 155.2(3) . . ? C12 Ru1 C15 79.9(3) . . ? C11 Ru1 C15 68.6(3) . . ? C16 Ru1 C15 37.3(3) . . ? N2 Ru1 C14 96.3(4) . . ? O1 Ru1 C14 162.4(3) . . ? C13 Ru1 C14 38.0(3) . . ? N1 Ru1 C14 117.7(4) . . ? C12 Ru1 C14 68.5(4) . . ? C11 Ru1 C14 81.7(5) . . ? C16 Ru1 C14 68.5(4) . . ? C15 Ru1 C14 37.7(3) . . ? C5 N1 C2 107.9(7) . . ? C5 N1 Ru1 116.7(5) . . ? C2 N1 Ru1 110.5(5) . . ? C5 N1 H1 107.1 . . ? C2 N1 H1 107.1 . . ? Ru1 N1 H1 107.1 . . ? C1 O1 Ru1 115.8(5) . . ? C4 O3 H3 109.5 . . ? O2 C1 O1 123.2(8) . . ? O2 C1 C2 118.7(8) . . ? O1 C1 C2 118.0(8) . . ? N1 C2 C1 111.9(7) . . ? N1 C2 C3 105.0(7) . . ? C1 C2 C3 115.5(8) . . ? N1 C2 H2 108.1 . . ? C1 C2 H2 108.1 . . ? C3 C2 H2 108.1 . . ? C4 C3 C2 103.9(8) . . ? C4 C3 H3A 111.0 . . ? C2 C3 H3A 111.0 . . ? C4 C3 H3B 111.0 . . ? C2 C3 H3B 111.0 . . ? H3A C3 H3B 109.0 . . ? O3 C4 C3 110.7(7) . . ? O3 C4 C5 113.1(7) . . ? C3 C4 C5 102.3(7) . . ? O3 C4 H4 110.1 . . ? C3 C4 H4 110.1 . . ? C5 C4 H4 110.1 . . ? N1 C5 C4 104.8(7) . . ? N1 C5 H5A 110.8 . . ? C4 C5 H5A 110.8 . . ? N1 C5 H5B 110.8 . . ? C4 C5 H5B 110.8 . . ? H5A C5 H5B 108.9 . . ? C12 C11 C16 118.5(8) . . ? C12 C11 C17 122.9(8) . . ? C16 C11 C17 118.6(9) . . ? C12 C11 Ru1 71.1(5) . . ? C16 C11 Ru1 70.6(5) . . ? C17 C11 Ru1 128.8(7) . . ? C11 C12 C13 121.6(8) . . ? C11 C12 Ru1 71.8(5) . . ? C13 C12 Ru1 70.1(5) . . ? C11 C12 H12 118.3 . . ? C13 C12 H12 118.3 . . ? Ru1 C12 H12 118.3 . . ? C12 C13 C14 120.8(9) . . ? C12 C13 Ru1 71.7(5) . . ? C14 C13 Ru1 73.1(5) . . ? C12 C13 H13 119.2 . . ? C14 C13 H13 119.2 . . ? Ru1 C13 H13 119.2 . . ? C13 C14 C15 117.5(9) . . ? C13 C14 C18 120.3(9) . . ? C15 C14 C18 122.3(7) . . ? C13 C14 Ru1 68.8(4) . . ? C15 C14 Ru1 70.6(5) . . ? C18 C14 Ru1 131.3(9) . . ? C16 C15 C14 121.9(8) . . ? C16 C15 Ru1 70.8(5) . . ? C14 C15 Ru1 71.7(5) . . ? C16 C15 H15 118.2 . . ? C14 C15 H15 118.2 . . ? Ru1 C15 H15 118.2 . . ? C15 C16 C11 119.7(8) . . ? C15 C16 Ru1 71.8(5) . . ? C11 C16 Ru1 70.5(5) . . ? C15 C16 H16 119.6 . . ? C11 C16 H16 119.6 . . ? Ru1 C16 H16 119.6 . . ? C11 C17 H17A 109.5 . . ? C11 C17 H17B 109.5 . . ? H17A C17 H17B 109.5 . . ? C11 C17 H17C 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? C20 C18 C14 114.0(8) . . ? C20 C18 C19 110.1(7) . . ? C14 C18 C19 107.4(8) . . ? C20 C18 H18 108.4 . . ? C14 C18 H18 108.4 . . ? C19 C18 H18 108.4 . . ? C18 C19 H19A 109.5 . . ? C18 C19 H19B 109.5 . . ? H19A C19 H19B 109.5 . . ? C18 C19 H19C 109.5 . . ? H19A C19 H19C 109.5 . . ? H19B C19 H19C 109.5 . . ? C18 C20 H20A 109.5 . . ? C18 C20 H20B 109.5 . . ? H20A C20 H20B 109.5 . . ? C18 C20 H20C 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? N2 C21 S1 179.0(9) . . ? C21 N2 Ru1 175.6(8) . . ? 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 N2 2.050(8) . ? Ru1 O1 2.081(6) . ? Ru1 C13 2.144(8) . ? Ru1 N1 2.145(6) . ? Ru1 C12 2.164(9) . ? Ru1 C11 2.172(9) . ? Ru1 C16 2.173(9) . ? Ru1 C15 2.186(8) . ? Ru1 C14 2.200(7) . ? N1 C5 1.487(11) . ? N1 C2 1.497(11) . ? N1 H1 1.0000 . ? O1 C1 1.281(10) . ? O2 C1 1.242(11) . ? O3 C4 1.429(10) . ? O3 H3 0.8400 . ? C1 C2 1.523(12) . ? C2 C3 1.523(12) . ? C2 H2 1.0000 . ? C3 C4 1.503(13) . ? C3 H3A 0.9900 . ? C3 H3B 0.9900 . ? C4 C5 1.516(12) . ? C4 H4 1.0000 . ? C5 H5A 0.9900 . ? C5 H5B 0.9900 . ? C11 C12 1.381(13) . ? C11 C16 1.444(11) . ? C11 C17 1.484(13) . ? C12 C13 1.410(12) . ? C12 H12 1.0000 . ? C13 C14 1.417(10) . ? C13 H13 1.0000 . ? C14 C15 1.419(13) . ? C14 C18 1.518(15) . ? C15 C16 1.396(13) . ? C15 H15 1.0000 . ? C16 H16 1.0000 . ? C17 H17A 0.9800 . ? C17 H17B 0.9800 . ? C17 H17C 0.9800 . ? C18 C20 1.516(13) . ? C18 C19 1.531(14) . ? C18 H18 1.0000 . ? C19 H19A 0.9800 . ? C19 H19B 0.9800 . ? C19 H19C 0.9800 . ? C20 H20A 0.9800 . ? C20 H20B 0.9800 . ? C20 H20C 0.9800 . ? C21 N2 1.149(12) . ? C21 S1 1.636(11) . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A N1 H1 O2 1.00 2.11 2.942(9) 139.3 1_455 O3 H3 O2 0.84 2.00 2.829(9) 167.7 1_455 C5 H5A N2 0.99 2.50 3.095(11) 118.4 . C5 H5B O2 0.99 2.57 3.073(10) 111.4 1_455 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 O1 C1 O2 158.8(6) . . . . ? Ru1 O1 C1 C2 -22.7(9) . . . . ? C5 N1 C2 C1 131.4(7) . . . . ? Ru1 N1 C2 C1 2.8(8) . . . . ? C5 N1 C2 C3 5.4(8) . . . . ? Ru1 N1 C2 C3 -123.3(5) . . . . ? O2 C1 C2 N1 -168.6(7) . . . . ? O1 C1 C2 N1 12.8(10) . . . . ? O2 C1 C2 C3 -48.6(11) . . . . ? O1 C1 C2 C3 132.9(8) . . . . ? N1 C2 C3 C4 -28.2(8) . . . . ? C1 C2 C3 C4 -152.0(7) . . . . ? C2 C3 C4 O3 -81.1(8) . . . . ? C2 C3 C4 C5 39.8(8) . . . . ? C2 N1 C5 C4 19.3(8) . . . . ? Ru1 N1 C5 C4 144.3(6) . . . . ? O3 C4 C5 N1 82.7(9) . . . . ? C3 C4 C5 N1 -36.5(8) . . . . ? C16 C11 C12 C13 2.7(13) . . . . ? C17 C11 C12 C13 -176.1(8) . . . . ? Ru1 C11 C12 C13 -51.5(7) . . . . ? C16 C11 C12 Ru1 54.2(8) . . . . ? C17 C11 C12 Ru1 -124.6(9) . . . . ? C11 C12 C13 C14 -4.2(13) . . . . ? Ru1 C12 C13 C14 -56.4(8) . . . . ? C11 C12 C13 Ru1 52.2(8) . . . . ? C12 C13 C14 C15 2.7(14) . . . . ? Ru1 C13 C14 C15 -53.0(8) . . . . ? C12 C13 C14 C18 -177.9(9) . . . . ? Ru1 C13 C14 C18 126.4(11) . . . . ? C12 C13 C14 Ru1 55.7(8) . . . . ? C13 C14 C15 C16 0.0(15) . . . . ? C18 C14 C15 C16 -179.3(9) . . . . ? Ru1 C14 C15 C16 -52.1(9) . . . . ? C13 C14 C15 Ru1 52.1(8) . . . . ? C18 C14 C15 Ru1 -127.2(11) . . . . ? C14 C15 C16 C11 -1.3(15) . . . . ? Ru1 C15 C16 C11 -53.8(8) . . . . ? C14 C15 C16 Ru1 52.5(9) . . . . ? C12 C11 C16 C15 0.0(14) . . . . ? C17 C11 C16 C15 178.9(9) . . . . ? Ru1 C11 C16 C15 54.4(8) . . . . ? C12 C11 C16 Ru1 -54.4(8) . . . . ? C17 C11 C16 Ru1 124.4(8) . . . . ? C13 C14 C18 C20 -153.9(9) . . . . ? C15 C14 C18 C20 25.4(14) . . . . ? Ru1 C14 C18 C20 -66.4(10) . . . . ? C13 C14 C18 C19 83.9(11) . . . . ? C15 C14 C18 C19 -96.8(12) . . . . ? Ru1 C14 C18 C19 171.3(6) . . . . ?