#------------------------------------------------------------------------------ #$Date: 2021-10-29 02:52:10 +0300 (Fri, 29 Oct 2021) $ #$Revision: 270127 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/70/86/7708638.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_7708638 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 'C15 H22 N4 O3 Ru' _chemical_formula_weight 407.43 _space_group_crystal_system orthorhombic _space_group_IT_number 19 _space_group_name_Hall 'P 2ac 2ab' _space_group_name_H-M_alt 'P 21 21 21' _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 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 7.1174(3) _cell_length_b 9.9265(4) _cell_length_c 23.0044(10) _cell_measurement_reflns_used 9368 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 35.7825 _cell_measurement_theta_min 3.357 _cell_volume 1625.28(12) _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 1.000 _diffrn_measured_fraction_theta_max 1.000 _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 0.0611 _diffrn_reflns_av_unetI/netI 0.0235 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 1.000 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_l_max 29 _diffrn_reflns_limit_l_min -29 _diffrn_reflns_number 33705 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 1.000 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 26.994 _diffrn_reflns_theta_min 1.770 _diffrn_source 'fine-focus sealed tube' _exptl_absorpt_coefficient_mu 0.985 _exptl_absorpt_correction_T_max 0.7470 _exptl_absorpt_correction_T_min 0.6216 _exptl_absorpt_correction_type empirical _exptl_absorpt_process_details ; Data were corrected for Lorentz polarization and absorption effects (empirical absorption correction SADABS). R(int) = 0.1570 (selected reflections only, before parameter refinement) R(int) = 0.0563 (selected reflections only, after parameter refinement) ; _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 1.665 _exptl_crystal_description prism _exptl_crystal_F_000 832 _exptl_crystal_size_max 0.160 _exptl_crystal_size_mid 0.130 _exptl_crystal_size_min 0.100 _refine_diff_density_max 0.304 _refine_diff_density_min -0.385 _refine_diff_density_rms 0.058 _refine_ls_abs_structure_details ; Flack x determined using 1422 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; _refine_ls_abs_structure_Flack -0.011(7) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.123 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 212 _refine_ls_number_reflns 3539 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.123 _refine_ls_R_factor_all 0.0160 _refine_ls_R_factor_gt 0.0150 _refine_ls_shift/su_max 0.003 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0175P)^2^+0.1444P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0372 _refine_ls_wR_factor_ref 0.0374 _reflns_Friedel_coverage 0.724 _reflns_Friedel_fraction_full 1.000 _reflns_Friedel_fraction_max 1.000 _reflns_number_gt 3457 _reflns_number_total 3539 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d1dt03274g2.cif _cod_data_source_block 2c _cod_database_code 7708638 _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 0.858 _shelx_estimated_absorpt_t_max 0.908 _shelx_res_file ; p212121_a.res created by SHELXL-2014/7 TITL p212121_a.res in P2(1)2(1)2(1) CELL 0.71073 7.1174 9.9265 23.0044 90.000 90.000 90.000 ZERR 4.000 0.0003 0.0004 0.0010 0.000 0.000 0.000 LATT -1 SYMM 1/2-X, -Y, 1/2+Z SYMM -X, 1/2+Y, 1/2-Z SYMM 1/2+X, 1/2-Y, -Z SFAC C H N O Ru UNIT 60 88 16 12 4 OMIT -3 54 L.S. 10 ACTA BOND $H conf htab EQIV $1 -x+1, y-1/2, -z+3/2 HTAB N1 O2_$1 HTAB O3 O1_$1 HTAB C2 O1_$1 EQIV $2 x+1, y, z HTAB C5 N3_$2 FMAP 2 PLAN 20 size 0.16 0.13 0.10 TEMP -173 WGHT 0.017500 0.144400 FVAR 0.54584 RU1 5 0.556435 0.651518 0.632154 11.00000 0.01007 0.00961 = 0.00725 0.00057 -0.00053 0.00051 N1 3 0.678825 0.555531 0.705475 11.00000 0.01152 0.01149 = 0.01056 0.00048 -0.00095 0.00185 AFIX 13 H1 2 0.645760 0.458025 0.701637 11.00000 -1.20000 AFIX 0 N2 3 0.333911 0.523305 0.657905 11.00000 0.02062 0.02354 = 0.01599 0.00374 0.00374 -0.00494 N3 3 0.243041 0.465954 0.624254 11.00000 0.00967 0.01316 = 0.02182 0.00403 0.00587 0.00389 N4 3 0.144187 0.405375 0.592205 11.00000 0.01582 0.02587 = 0.03515 -0.01162 -0.00402 -0.00113 O1 4 0.449670 0.770908 0.699050 11.00000 0.01939 0.01315 = 0.01361 0.00064 0.00373 0.00488 O2 4 0.370582 0.768093 0.792449 11.00000 0.04725 0.01430 = 0.02029 -0.00176 0.01635 0.00324 O3 4 0.905808 0.420544 0.804889 11.00000 0.03447 0.02758 = 0.04333 0.01627 -0.02162 -0.00662 AFIX 147 H3 2 0.799031 0.386865 0.799342 11.00000 -1.50000 AFIX 0 C1 1 0.456446 0.721613 0.750683 11.00000 0.02128 0.01112 = 0.01729 -0.00169 0.00540 -0.00194 C2 1 0.585638 0.601951 0.760473 11.00000 0.02105 0.01369 = 0.00843 -0.00107 0.00200 -0.00297 AFIX 13 H2 2 0.511919 0.525873 0.777553 11.00000 -1.20000 AFIX 0 C3 1 0.746879 0.639565 0.801925 11.00000 0.04331 0.03562 = 0.02092 -0.00567 -0.01453 -0.00211 AFIX 23 H3A 2 0.777129 0.736680 0.799032 11.00000 -1.20000 H3B 2 0.713676 0.618161 0.842683 11.00000 -1.20000 AFIX 0 C4 1 0.910671 0.554047 0.781483 11.00000 0.02457 0.02381 = 0.02693 0.01129 -0.01436 -0.00908 AFIX 13 H4 2 1.031580 0.598613 0.792459 11.00000 -1.20000 AFIX 0 C5 1 0.886263 0.558809 0.716062 11.00000 0.00959 0.04802 = 0.02605 0.01405 -0.00327 0.00090 AFIX 23 H5A 2 0.941774 0.642330 0.699993 11.00000 -1.20000 H5B 2 0.948042 0.480394 0.697575 11.00000 -1.20000 AFIX 0 C11 1 0.667572 0.831338 0.589658 11.00000 0.02255 0.01505 = 0.00774 0.00264 0.00267 -0.00344 C12 1 0.491873 0.795838 0.563670 11.00000 0.02549 0.01451 = 0.00974 0.00340 -0.00246 0.00186 AFIX 13 H12 2 0.381921 0.857521 0.568561 11.00000 -1.20000 AFIX 0 C13 1 0.461760 0.664633 0.542304 11.00000 0.02210 0.01763 = 0.00795 0.00204 -0.00392 -0.00063 AFIX 13 H13 2 0.330613 0.636095 0.532733 11.00000 -1.20000 AFIX 0 C14 1 0.605125 0.563938 0.545994 11.00000 0.02011 0.01477 = 0.00631 0.00149 0.00167 -0.00031 C15 1 0.777748 0.600281 0.571713 11.00000 0.01724 0.01711 = 0.01042 0.00260 0.00395 0.00091 AFIX 13 H15 2 0.868693 0.527622 0.582432 11.00000 -1.20000 AFIX 0 C16 1 0.809923 0.733843 0.592581 11.00000 0.01609 0.01917 = 0.00875 0.00159 0.00318 -0.00240 AFIX 13 H16 2 0.921923 0.751362 0.617716 11.00000 -1.20000 AFIX 0 C17 1 0.695622 0.969068 0.615262 11.00000 0.02760 0.01561 = 0.01813 0.00026 -0.00119 -0.00295 AFIX 137 H17A 2 0.774810 0.962259 0.649988 11.00000 -1.50000 H17B 2 0.573476 1.007386 0.625903 11.00000 -1.50000 H17C 2 0.756883 1.027424 0.586600 11.00000 -1.50000 AFIX 0 C18 1 0.569106 0.424851 0.520940 11.00000 0.02009 0.01393 = 0.01187 -0.00148 0.00243 -0.00233 AFIX 13 H18 2 0.429945 0.412804 0.517964 11.00000 -1.20000 AFIX 0 C19 1 0.649457 0.419771 0.459139 11.00000 0.03570 0.01572 = 0.01515 -0.00409 0.00715 -0.00546 AFIX 137 H19A 2 0.599437 0.495231 0.436444 11.00000 -1.50000 H19B 2 0.613545 0.334627 0.440658 11.00000 -1.50000 H19C 2 0.786748 0.426207 0.460813 11.00000 -1.50000 AFIX 0 C20 1 0.645247 0.310013 0.557449 11.00000 0.03586 0.01522 = 0.02153 0.00201 0.00041 -0.00029 AFIX 137 H20A 2 0.782188 0.317841 0.560328 11.00000 -1.50000 H20B 2 0.612683 0.223943 0.539174 11.00000 -1.50000 H20C 2 0.590088 0.314024 0.596443 11.00000 -1.50000 AFIX 0 HKLF 4 REM p212121_a.res in P2(1)2(1)2(1) REM R1 = 0.0150 for 3457 Fo > 4sig(Fo) and 0.0160 for all 3539 data REM 212 parameters refined using 0 restraints END WGHT 0.0175 0.1444 REM Instructions for potential hydrogen bonds HTAB N1 O2_$1 HTAB O3 O1_$1 HTAB C2 O1_$1 HTAB C5 N3_$2 REM Highest difference peak 0.304, deepest hole -0.385, 1-sigma level 0.058 Q1 1 0.9733 0.4130 0.7727 11.00000 0.05 0.30 Q2 1 0.5545 0.6237 0.5337 11.00000 0.05 0.30 Q3 1 0.5326 0.7364 0.6332 11.00000 0.05 0.30 Q4 1 0.6643 0.6185 0.6356 11.00000 0.05 0.29 Q5 1 0.6599 0.6515 0.6432 11.00000 0.05 0.28 Q6 1 0.5771 0.4978 0.5382 11.00000 0.05 0.28 Q7 1 0.7723 0.6645 0.5908 11.00000 0.05 0.26 Q8 1 0.5793 0.7982 0.5920 11.00000 0.05 0.25 Q9 1 0.2597 0.4730 0.6054 11.00000 0.05 0.24 Q10 1 0.8327 0.5619 0.5708 11.00000 0.05 0.24 Q11 1 0.6833 0.5757 0.5653 11.00000 0.05 0.24 Q12 1 0.5200 0.6583 0.7532 11.00000 0.05 0.23 Q13 1 0.6184 0.6673 0.6002 11.00000 0.05 0.23 Q14 1 0.9268 0.7586 0.6006 11.00000 0.05 0.23 Q15 1 0.6763 0.8866 0.6038 11.00000 0.05 0.22 Q16 1 0.8267 0.6795 0.5716 11.00000 0.05 0.22 Q17 1 0.6186 0.3714 0.5394 11.00000 0.05 0.22 Q18 1 0.4974 0.5827 0.6192 11.00000 0.05 0.22 Q19 1 0.4523 0.7362 0.5447 11.00000 0.05 0.21 Q20 1 0.7469 0.7906 0.5763 11.00000 0.05 0.21 ; _shelx_res_checksum 45202 _shelx_hkl_file ; 1 0 0 3.60 2.20 1 0 0 2.30 0.70 1 0 0 7.20 14.30 -1 0 0 4.80 0.80 -1 0 0 2.90 0.70 -1 0 0 2.20 0.70 -1 0 0 1.50 10.10 -1 0 0 3.80 2.00 2 0 0 2462.25 70.69 -2 0 0 2407.66 70.39 -2 0 0 2458.75 70.49 -2 0 0 2500.45 70.89 2 0 0 2382.56 70.29 2 0 0 2333.77 70.69 2 0 0 2456.45 73.99 -2 0 0 2411.76 73.39 2 0 0 2662.63 167.88 -2 0 0 2458.15 159.88 -3 0 0 1.00 1.30 -3 0 0 2.50 1.40 -3 0 0 1.60 1.10 -3 0 0 -2.90 19.60 3 0 0 -23.10 11.30 3 0 0 3.00 1.30 3 0 0 1.80 3.40 -4 0 0 165.18 7.20 -4 0 0 236.48 88.99 -4 0 0 171.58 8.20 4 0 0 148.19 12.20 4 0 0 174.48 69.99 4 0 0 155.98 7.60 -4 0 0 155.68 7.40 5 0 0 2.50 38.70 5 0 0 -2.70 6.10 5 0 0 2.40 1.60 -5 0 0 -37.90 25.60 -5 0 0 1.20 2.00 -5 0 0 -0.10 2.00 -5 0 0 2.80 1.70 6 0 0 622.34 157.28 6 0 0 670.83 24.70 -6 0 0 695.93 25.40 -6 0 0 721.63 24.90 -6 0 0 673.63 22.20 6 0 0 674.13 33.40 -6 0 0 622.64 151.88 7 0 0 -106.59 56.89 7 0 0 1.20 6.60 -7 0 0 0.50 1.80 -7 0 0 -0.30 2.40 -7 0 0 -3.60 55.69 -8 0 0 1167.78 41.90 -8 0 0 1184.08 40.90 8 0 0 1187.88 53.89 9 0 0 1.80 7.40 -9 0 0 3.90 3.70 -9 0 0 5.00 3.70 -10 0 0 663.03 29.00 -10 0 0 677.93 28.60 10 0 0 687.73 41.50 -11 0 0 6.40 3.90 -11 0 0 8.40 3.50 0 -1 0 3.60 1.10 0 1 0 0.20 0.60 0 1 0 0.60 0.50 0 1 0 0.80 0.30 0 1 0 1.00 3.10 0 1 0 0.30 0.20 0 1 0 0.30 0.40 0 -1 0 2.90 2.90 0 -1 0 0.00 0.70 1 -1 0 2466.55 73.39 -1 1 0 2472.95 72.99 -1 -1 0 2594.74 113.29 1 1 0 2487.95 72.69 1 1 0 2416.76 72.79 1 1 0 2457.15 71.79 -1 1 0 2593.94 138.39 1 -1 0 2577.14 73.39 1 -1 0 2557.54 138.09 -1 1 0 2345.17 73.09 1 1 0 2642.44 115.39 -2 1 0 55.59 3.70 2 -1 0 59.29 3.00 -2 -1 0 60.99 3.60 2 -1 0 87.29 41.80 2 1 0 62.59 6.20 2 1 0 59.89 3.10 -2 -1 0 65.59 5.60 -2 -1 0 65.39 2.90 -2 1 0 36.40 29.50 2 -1 0 56.49 5.60 2 1 0 59.09 3.40 2 -1 0 53.49 3.20 2 -1 0 60.09 4.20 -2 1 0 64.79 3.10 2 1 0 36.90 29.90 -2 1 0 53.79 5.50 -2 -1 0 53.19 26.40 3 -1 0 5030.30 162.88 -3 1 0 5562.34 164.08 -3 1 0 5969.80 328.47 -3 1 0 5832.22 163.38 3 1 0 5797.92 168.28 3 -1 0 5672.43 165.28 -3 -1 0 5852.11 162.08 3 1 0 5691.73 162.78 3 -1 0 5723.83 168.88 3 1 0 5866.51 311.67 -3 -1 0 5879.11 164.38 -3 -1 0 5650.63 298.97 -4 -1 0 1509.45 159.98 4 1 0 1464.55 44.50 -4 1 0 1583.14 175.98 -4 -1 0 1481.95 46.40 4 1 0 1482.05 52.09 -4 -1 0 1503.15 43.70 -4 1 0 1535.45 45.60 4 -1 0 1466.05 47.30 4 -1 0 1474.15 52.19 -4 1 0 1441.16 45.70 -4 1 0 1460.25 45.40 4 1 0 1390.86 160.58 -5 1 0 1034.40 34.20 5 1 0 1030.00 42.50 -5 -1 0 1062.19 34.00 -5 1 0 1070.99 34.50 -5 -1 0 1157.18 33.00 5 -1 0 1206.18 229.68 5 1 0 1135.19 160.98 -5 -1 0 1038.10 149.69 5 -1 0 1001.60 41.90 -5 1 0 1003.50 158.78 5 -1 0 1022.60 36.20 -5 -1 0 1018.30 35.20 6 1 0 674.03 159.08 6 -1 0 565.14 23.30 6 -1 0 560.54 30.00 -6 -1 0 590.34 21.50 -6 -1 0 598.24 23.00 6 1 0 569.04 30.70 -6 1 0 949.21 209.78 -6 1 0 576.24 21.90 -6 -1 0 469.95 135.09 -6 1 0 624.44 22.30 6 -1 0 698.93 174.98 -7 1 0 70.79 61.79 7 -1 0 24.80 5.00 -7 1 0 15.40 3.80 -7 1 0 16.50 4.50 7 1 0 10.20 8.50 -7 -1 0 129.29 73.59 7 -1 0 111.49 80.49 -7 -1 0 16.50 4.20 -7 -1 0 15.10 4.00 7 -1 0 10.90 6.90 7 1 0 28.60 64.89 8 -1 0 -67.39 117.49 8 1 0 3.60 7.90 -8 1 0 24.80 67.09 -8 1 0 1.90 2.40 -8 -1 0 4.40 3.20 -8 -1 0 7.70 3.70 -8 1 0 4.50 3.60 8 -1 0 -2.00 5.60 -9 -1 0 70.09 8.20 9 -1 0 88.39 14.90 -9 -1 0 82.49 8.20 9 1 0 92.29 16.30 -9 1 0 80.49 8.40 -9 1 0 64.99 7.20 -10 1 0 186.18 13.20 10 1 0 223.28 23.40 10 -1 0 239.68 23.20 -10 -1 0 174.78 13.30 -10 -1 0 182.38 12.50 -10 1 0 172.48 12.40 -11 -1 0 23.30 6.00 -11 1 0 42.80 7.90 -11 1 0 24.20 5.40 0 2 0 5.90 0.80 0 2 0 7.90 1.40 0 -2 0 -3.80 6.50 0 -2 0 4.80 0.80 0 2 0 -3.80 6.40 0 -2 0 4.90 1.80 0 2 0 9.20 2.30 0 2 0 6.10 1.00 0 -2 0 9.90 2.40 0 2 0 3.10 1.50 1 -2 0 5133.19 150.48 1 2 0 5211.08 149.49 -1 2 0 4986.50 149.29 1 -2 0 5131.79 149.69 1 -2 0 5240.78 237.58 1 2 0 5436.96 183.98 -1 -2 0 5345.27 180.18 -1 2 0 5416.26 240.68 1 2 0 4728.53 148.69 -1 2 0 5008.20 149.79 -2 2 0 2787.32 77.79 -2 2 0 2578.84 184.98 2 -2 0 2891.31 195.88 -2 -2 0 2758.42 149.29 2 2 0 2726.93 81.39 2 -2 0 2735.13 82.79 -2 2 0 2701.13 78.89 2 2 0 2651.83 80.69 -2 -2 0 2857.31 79.79 2 2 0 2688.53 152.28 2 2 0 2600.94 78.09 2 2 0 2763.32 78.29 2 -2 0 2700.43 77.79 2 -2 0 2773.92 82.79 -2 2 0 2553.34 81.19 3 -2 0 987.80 130.89 -3 2 0 1141.39 35.30 3 2 0 1130.79 39.40 3 -2 0 1094.79 34.20 3 -2 0 1166.18 40.40 -3 -2 0 1151.88 36.20 -3 2 0 1151.38 34.40 -3 -2 0 1164.78 33.80 3 2 0 1171.28 34.40 3 -2 0 1146.49 38.90 -3 2 0 1076.59 129.49 -3 -2 0 1102.39 111.79 3 2 0 1153.68 118.49 -4 2 0 247.18 9.80 -4 -2 0 241.38 11.20 4 2 0 241.28 9.70 4 2 0 252.27 15.90 -4 2 0 245.58 10.60 -4 -2 0 255.77 10.20 4 2 0 307.07 131.79 -4 -2 0 255.17 111.89 4 -2 0 233.98 12.80 4 -2 0 313.07 108.19 -4 -2 0 259.07 9.50 4 -2 0 253.87 15.30 -4 2 0 161.58 73.49 -5 -2 0 165.58 8.40 -5 2 0 330.17 116.89 5 -2 0 176.08 14.10 -5 2 0 164.18 8.90 5 2 0 175.78 15.60 -5 -2 0 221.58 84.19 5 -2 0 194.48 64.39 -5 2 0 178.38 8.40 5 2 0 255.57 88.99 5 2 0 158.58 7.40 -5 -2 0 162.58 9.40 5 -2 0 175.58 11.20 6 2 0 4.40 9.50 -6 -2 0 4.30 2.60 6 -2 0 -1.10 4.20 6 -2 0 -22.80 60.89 -6 -2 0 -4.80 40.90 -6 2 0 5.20 3.00 6 2 0 17.20 54.29 -6 2 0 29.70 51.19 -6 -2 0 -1.00 1.70 7 2 0 800.32 203.38 7 -2 0 815.72 33.30 -7 2 0 751.22 201.88 -7 2 0 844.22 29.70 7 -2 0 825.22 40.30 -7 -2 0 868.81 31.90 -7 2 0 835.72 30.40 7 2 0 830.92 41.10 -7 -2 0 528.55 146.29 -7 -2 0 824.02 29.40 8 2 0 157.98 19.40 -8 -2 0 174.98 11.90 8 -2 0 200.38 12.60 -8 -2 0 179.08 10.80 -8 2 0 325.07 101.59 -8 2 0 179.18 10.80 -8 2 0 169.78 11.50 8 -2 0 176.08 18.40 9 -2 0 871.31 46.10 -9 2 0 844.92 32.20 9 2 0 824.12 45.80 -9 -2 0 876.81 32.30 -9 -2 0 801.92 38.90 -10 -2 0 107.89 10.70 -10 -2 0 129.29 10.50 -10 2 0 111.29 9.40 -10 2 0 134.49 11.20 10 2 0 155.78 22.30 -11 -2 0 234.98 14.60 -11 -2 0 158.78 17.10 -11 2 0 218.08 14.00 -11 2 0 207.68 19.10 0 3 0 26.50 17.00 0 3 0 14.50 1.30 0 -3 0 -2.30 9.30 1 3 0 3005.80 110.79 1 3 0 2868.21 112.09 1 3 0 2849.42 81.19 1 3 0 2725.13 81.59 -1 -3 0 2936.71 84.59 1 -3 0 2879.21 85.99 1 -3 0 2906.41 87.39 1 3 0 2817.32 86.69 -1 3 0 2400.96 84.49 -1 -3 0 2875.41 81.59 -1 3 0 2536.75 164.08 1 -3 0 2751.52 170.68 -1 -3 0 2842.72 85.79 1 -3 0 2842.12 81.59 -1 3 0 2922.01 81.29 1 3 0 2691.63 85.49 -2 -3 0 1386.66 44.00 2 3 0 1306.27 40.10 -2 -3 0 1395.06 40.50 -2 -3 0 1368.46 41.70 2 3 0 1327.07 44.40 -2 3 0 1338.47 41.00 2 -3 0 1276.07 133.39 2 3 0 1348.97 40.60 -2 3 0 1410.86 137.29 2 3 0 1334.77 94.19 -2 -3 0 1397.16 91.49 2 -3 0 1383.56 46.60 2 -3 0 1371.76 45.70 3 -3 0 971.20 36.10 3 3 0 886.91 98.69 3 -3 0 975.80 35.90 -3 3 0 947.11 30.70 3 3 0 982.30 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239.48 19.60 2 2 28 227.58 16.20 -2 -2 28 224.38 10.30 2 -2 -28 239.88 20.00 -3 2 28 97.19 10.20 3 2 -28 111.79 15.50 3 -2 28 105.59 10.50 3 -2 28 118.19 11.30 -3 -2 -28 90.29 9.30 3 2 -28 112.69 12.00 3 2 28 101.19 11.00 3 -2 -28 90.99 13.70 -3 2 -28 98.79 8.90 -3 2 -28 123.29 13.80 -3 -2 28 89.19 10.00 -4 -2 -28 491.25 24.90 4 -2 28 497.25 25.50 -4 2 28 513.75 26.40 4 -2 28 579.14 30.80 -4 2 28 478.15 20.60 4 2 -28 470.65 30.90 -4 -2 28 486.85 26.30 4 -2 -28 524.75 32.20 -4 2 -28 543.35 26.70 4 2 28 489.75 26.50 -4 2 -28 504.45 23.80 -5 2 28 63.39 7.20 5 -2 28 71.59 9.20 -5 -2 -28 58.09 10.00 5 2 -28 92.29 14.60 -5 2 28 84.29 9.80 -5 -2 28 60.69 8.70 5 2 28 60.09 10.40 -5 2 -28 60.19 8.30 5 -2 -28 69.49 14.60 -6 2 28 578.64 30.00 6 -2 28 596.44 29.40 6 2 -28 626.64 36.10 -6 -2 -28 565.64 32.40 6 2 28 600.54 31.10 -6 -2 28 583.24 35.50 -6 2 -28 613.44 28.50 6 -2 -28 610.94 38.30 7 2 -28 292.37 17.40 7 -2 -28 242.98 17.50 0 3 -28 326.27 206.48 0 3 -28 547.65 22.40 0 3 -28 545.75 32.90 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178.98 14.10 6 4 28 170.58 15.40 7 4 -28 448.06 28.30 0 5 -28 0.70 7.50 0 -5 28 0.80 2.80 0 -5 28 3.10 4.30 0 5 28 4.10 3.60 0 -5 -28 8.50 3.70 0 -5 -28 5.50 5.20 -1 -5 -28 777.32 39.80 -1 5 28 811.52 31.70 1 -5 28 766.22 41.80 1 -5 28 809.52 37.80 1 5 -28 787.42 40.10 -1 5 28 788.72 34.80 -1 -5 -28 742.73 35.30 -1 5 -28 796.32 29.40 -1 -5 28 809.02 35.80 -1 -5 28 819.92 34.80 1 -5 -28 741.83 40.80 1 5 28 824.02 35.80 -1 5 -28 795.72 39.20 -2 5 28 63.79 8.00 -2 5 28 89.89 9.60 -2 -5 -28 64.69 9.00 -2 -5 -28 84.09 12.90 2 -5 28 97.39 12.80 2 5 -28 54.79 12.30 -2 -5 28 69.89 8.90 -2 -5 28 53.69 7.80 2 5 28 67.09 9.00 2 -5 -28 60.49 13.30 -2 5 -28 58.89 12.10 -2 5 -28 66.99 6.60 -3 -5 -28 79.49 9.70 3 -5 28 68.59 9.30 -3 5 28 77.59 8.70 3 5 -28 82.49 12.20 3 5 -28 83.19 15.20 -3 5 28 92.89 10.00 3 -5 28 110.19 13.60 3 5 28 84.39 10.90 3 -5 -28 87.39 16.60 -3 5 -28 86.19 13.40 -3 5 -28 97.09 8.40 -3 -5 28 92.39 10.10 4 5 -28 57.49 11.50 -4 5 28 62.79 7.90 4 -5 28 56.79 7.20 -4 5 28 65.19 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282.57 18.70 4 -1 -29 266.67 21.80 -5 1 29 398.46 23.40 5 -1 29 405.36 23.30 5 1 -29 451.55 28.90 -5 -1 -29 422.66 22.80 -5 1 -29 371.56 21.00 5 1 29 380.06 23.30 5 -1 -29 438.06 29.50 -5 -1 29 389.66 23.40 6 -1 29 200.98 15.60 6 1 -29 235.38 21.00 -6 -1 -29 185.28 16.50 6 1 29 172.88 17.20 -6 -1 29 194.78 16.10 6 -1 -29 245.58 20.90 -6 1 -29 164.58 19.30 7 -1 29 208.48 16.70 -7 1 29 212.18 16.60 7 1 29 222.18 17.30 0 2 -29 216.58 21.30 0 -2 -29 207.88 18.50 0 -2 29 193.08 12.10 0 2 29 202.58 15.00 0 -2 29 199.28 14.80 0 -2 -29 202.58 14.40 1 2 -29 140.99 16.60 -1 2 29 120.79 11.50 -1 -2 -29 120.89 11.00 1 -2 29 127.39 11.50 1 -2 29 122.29 9.50 1 2 -29 140.49 10.00 -1 -2 -29 134.99 15.00 -1 -2 29 113.89 10.90 -1 2 -29 109.99 9.20 1 2 29 127.69 12.00 -1 2 -29 125.89 16.00 1 -2 -29 129.49 15.20 1 -2 -29 136.29 11.80 -1 -2 29 107.49 9.80 2 2 -29 219.68 17.10 -2 -2 -29 231.48 17.90 -2 -2 -29 251.77 18.70 -2 2 29 243.58 16.50 2 -2 29 238.68 15.50 2 2 -29 232.18 20.90 2 -2 29 219.88 15.40 2 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-29 59.29 8.40 0 3 -29 59.09 6.70 1 -3 29 236.08 16.10 1 3 -29 229.58 12.80 -1 -3 -29 211.48 18.50 1 -3 29 226.58 15.60 -1 3 29 204.88 15.40 1 3 -29 218.08 20.50 -1 -3 29 224.58 16.00 -1 3 -29 223.28 12.80 -1 -3 29 235.78 14.40 1 3 29 236.78 16.60 -1 3 -29 240.98 21.00 1 -3 -29 240.28 20.30 1 -3 -29 247.48 17.10 -2 3 29 310.07 19.50 -2 3 29 326.37 16.30 2 3 -29 298.67 24.20 2 -3 29 323.37 19.30 -2 -3 -29 310.47 18.90 2 -3 29 320.07 20.30 -2 -3 -29 345.57 22.30 -2 -3 29 312.37 19.40 -2 3 -29 331.97 26.50 2 -3 -29 313.27 24.10 -2 3 -29 316.47 16.30 2 3 29 333.77 20.40 -3 -3 -29 40.40 7.90 -3 3 29 34.90 6.20 -3 3 29 29.50 6.70 3 -3 29 34.20 7.40 3 3 -29 31.20 10.30 3 3 -29 37.80 9.60 3 -3 -29 45.20 11.50 -3 3 -29 49.99 10.50 3 3 29 35.10 7.60 -3 -3 29 36.30 7.60 -3 3 -29 43.00 7.10 -4 -3 -29 772.42 34.30 4 -3 29 799.32 34.50 -4 3 29 804.02 35.50 4 3 -29 754.32 34.90 4 -3 29 929.11 40.50 4 3 -29 777.62 41.60 -4 3 -29 756.92 31.70 4 -3 -29 719.03 41.10 -4 3 -29 688.33 31.40 4 3 29 748.63 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3 5 32 182.48 16.10 -3 5 -32 202.58 12.80 3 -5 -32 240.98 20.50 -3 -5 32 176.08 15.40 -5 5 32 12.20 6.40 -5 5 32 12.50 5.90 5 -5 32 14.50 6.80 -5 5 -32 24.50 5.30 0 -6 -32 55.69 11.60 0 -6 32 59.59 8.00 0 6 32 38.90 7.90 0 6 32 51.49 14.20 -1 -6 32 119.69 10.30 1 -6 -32 130.59 15.20 -2 6 32 46.00 11.80 2 6 -32 80.79 13.70 -2 6 -32 97.29 13.80 -3 -6 -32 376.06 24.60 3 -6 32 377.76 21.50 -3 6 32 346.37 22.30 3 6 -32 445.26 30.20 3 -6 -32 489.65 30.80 -3 6 -32 440.86 27.40 -3 -6 32 360.66 22.80 3 6 32 358.16 23.70 -4 6 -32 377.46 28.70 0 -7 32 850.71 37.40 0 7 32 830.52 38.70 0 7 -32 836.32 44.10 0 7 32 850.71 35.90 0 -7 32 916.51 40.30 -1 7 -32 114.49 16.60 -1 -7 32 180.78 11.70 -2 -7 -32 346.37 24.30 2 -7 32 342.07 20.00 -2 7 32 317.37 18.80 2 7 -32 381.16 35.10 -2 7 32 313.27 20.70 -2 7 -32 400.46 26.40 -2 -7 32 316.37 20.50 2 7 32 302.67 21.60 -3 7 -32 188.18 17.50 0 8 32 6.30 3.60 0 -8 32 7.40 4.70 -1 8 32 29.80 7.70 1 -8 32 18.80 7.10 1 8 32 16.20 7.30 -1 -8 32 26.10 6.90 -2 -8 32 556.54 31.70 0 0 -33 15.00 6.20 0 0 -33 10.90 5.80 0 0 33 9.70 4.30 -1 0 33 195.38 15.80 1 0 -33 240.28 21.40 1 0 33 224.68 16.80 -1 0 -33 231.08 19.20 1 0 -33 225.08 15.90 -1 0 -33 214.98 15.00 2 0 -33 177.18 19.00 -2 0 33 125.69 9.40 -2 0 33 138.69 13.10 2 0 33 143.59 13.50 -2 0 -33 124.89 11.20 3 0 -33 425.76 38.50 3 0 33 357.66 22.30 -3 0 -33 322.97 19.60 -3 0 33 364.46 30.80 4 0 -33 477.15 30.00 -4 0 33 352.66 23.20 4 0 33 374.56 23.40 -4 0 -33 370.26 22.00 5 0 33 13.80 4.60 -5 0 -33 11.40 4.30 0 -1 -33 315.17 19.30 0 -1 33 285.27 19.50 0 1 33 282.37 19.60 0 1 -33 331.27 24.00 0 -1 -33 355.76 24.20 0 1 -33 302.17 17.60 -1 -1 -33 391.06 24.90 1 -1 33 326.17 21.10 -1 1 33 327.17 21.20 1 1 -33 324.17 27.80 1 1 -33 335.17 25.90 -1 -1 -33 387.06 21.20 -1 1 -33 369.96 24.80 1 -1 -33 372.96 26.30 -1 1 -33 325.17 21.40 -1 -1 33 318.17 20.80 1 1 33 313.27 20.90 2 -1 33 203.48 16.20 -2 1 33 193.18 16.10 2 1 -33 254.07 21.60 -2 1 33 198.98 12.40 -2 -1 -33 220.48 15.60 2 -1 -33 287.47 22.60 -2 1 -33 228.88 14.90 2 1 33 254.07 18.00 -2 -1 33 259.57 18.00 -3 -1 -33 217.58 15.80 -3 1 33 248.28 22.80 3 1 -33 249.68 26.80 3 -1 33 221.18 16.80 -3 1 -33 218.48 15.00 -3 -1 33 251.67 22.70 3 1 33 216.28 18.90 -4 1 33 101.69 11.40 4 -1 33 120.19 13.00 -4 1 -33 96.09 9.80 -4 -1 33 103.89 11.80 4 1 33 91.09 11.40 -5 1 33 178.78 23.50 -5 -1 -33 175.38 14.80 5 -1 33 161.98 14.80 -5 1 -33 186.08 14.50 5 1 33 201.28 17.60 0 -2 -33 580.34 29.40 0 2 -33 577.94 28.50 0 2 33 579.34 30.30 0 2 -33 657.93 36.30 0 -2 -33 622.34 34.80 0 -2 33 588.24 30.00 -1 2 33 164.28 11.30 -1 2 33 150.48 13.90 -1 -2 -33 163.78 13.80 1 -2 33 122.79 12.70 1 2 -33 200.08 19.40 -1 2 -33 152.78 11.70 -1 -2 33 151.48 13.80 1 -2 -33 189.78 18.80 1 2 33 147.89 14.00 2 -2 33 255.67 17.90 -2 2 33 221.28 13.40 -2 -2 -33 247.98 17.00 -2 2 33 209.98 16.90 2 2 -33 301.97 23.50 -2 2 -33 227.78 14.80 2 2 33 232.58 17.70 -2 -2 33 257.27 18.30 2 -2 -33 279.97 22.40 3 2 -33 330.27 25.80 -3 2 33 266.97 25.20 -3 2 33 288.97 15.40 -3 -2 -33 300.37 19.30 3 -2 33 319.27 20.20 3 -2 -33 299.37 25.60 -3 -2 33 300.27 20.60 3 2 33 294.07 22.40 -3 2 -33 289.47 17.20 -4 -2 -33 17.90 6.00 -4 2 33 8.80 4.40 4 -2 33 14.70 6.60 4 2 33 12.30 6.00 -4 2 -33 5.00 3.70 -4 -2 33 7.00 4.20 5 -2 33 128.49 12.70 -5 2 -33 158.48 12.90 0 3 -33 113.39 15.10 0 -3 33 68.09 9.50 0 3 33 78.29 9.70 0 -3 -33 89.19 10.60 1 -3 33 275.97 19.10 -1 3 33 293.67 20.10 -1 3 33 297.07 16.60 1 3 -33 321.07 24.60 -1 -3 -33 297.37 19.80 1 -3 -33 337.57 24.40 -1 -3 33 312.57 20.20 -1 3 -33 349.17 24.00 1 3 33 326.07 20.90 -1 3 -33 307.27 22.90 -2 3 33 173.98 14.90 -2 3 33 180.08 12.40 -2 -3 -33 190.28 15.70 2 3 -33 218.78 21.90 2 -3 33 187.68 15.10 2 -3 -33 229.78 20.10 -2 -3 33 186.38 15.50 -2 3 -33 177.38 12.70 2 3 33 201.28 20.80 -3 -3 -33 124.49 14.60 -3 3 33 107.29 12.10 3 -3 33 122.29 12.00 -3 -3 33 100.09 11.40 -3 3 -33 121.89 10.30 3 3 33 114.89 12.70 -4 -3 -33 195.48 16.20 -4 3 33 247.38 18.30 -4 3 33 233.58 14.00 4 -3 33 231.08 21.50 -4 3 -33 241.48 15.10 -4 -3 33 260.17 18.80 4 3 33 253.97 18.60 5 -3 33 89.59 10.70 -5 3 -33 99.89 10.20 0 4 33 157.78 14.70 0 -4 -33 155.88 14.60 0 -4 33 158.28 13.80 0 4 -33 203.78 20.00 1 -4 33 215.18 15.90 -1 4 33 207.98 14.10 -1 -4 -33 210.18 17.40 -1 4 33 211.98 17.40 1 4 -33 246.68 22.30 -1 4 -33 273.77 21.20 -1 -4 33 218.58 16.70 1 4 33 251.47 21.50 1 -4 -33 290.47 22.10 -2 -4 -33 169.58 15.50 -2 4 33 158.78 11.70 2 -4 33 161.98 13.70 2 -4 -33 225.68 25.80 -2 -4 33 136.89 17.70 2 4 33 154.38 14.60 -3 4 33 115.19 12.20 -3 -4 -33 128.49 12.90 3 -4 33 98.49 10.60 -3 4 33 103.39 9.80 3 4 33 102.99 12.00 -3 -4 33 109.59 12.00 4 -4 33 240.58 20.00 -4 -4 -33 240.48 19.00 -4 4 33 211.68 16.80 -4 -4 33 267.67 26.50 -4 4 -33 228.38 14.70 0 -5 -33 210.58 17.90 0 5 33 206.38 16.50 1 -5 33 60.09 7.90 -1 5 33 43.80 9.30 -1 5 33 59.49 8.80 -1 -5 -33 53.89 12.20 -1 -5 33 46.60 11.40 1 5 33 41.90 8.80 -2 5 33 184.48 13.10 -2 5 33 164.08 14.40 2 -5 33 174.48 14.10 -2 -5 -33 169.78 15.90 2 5 -33 227.98 21.10 -2 -5 33 177.68 15.00 2 5 33 180.88 15.60 3 -5 33 172.38 13.90 -3 5 33 166.28 12.50 -3 -5 -33 168.58 15.60 -3 5 33 163.28 14.30 -3 -5 33 156.98 14.60 3 5 33 169.58 15.60 4 -5 33 9.00 4.70 -4 5 33 8.70 4.70 -4 5 33 8.50 6.10 -4 5 -33 19.70 4.50 0 -6 -33 59.29 12.20 0 6 33 37.60 8.70 0 -6 33 52.89 11.30 0 6 33 40.50 8.00 -1 6 33 425.46 25.20 -1 -6 -33 431.96 27.50 1 6 -33 478.05 31.30 1 -6 33 430.06 24.20 -1 6 33 407.56 22.20 -1 -6 33 449.95 25.00 -1 6 -33 502.85 30.50 1 6 33 421.66 25.40 -2 -6 -33 60.99 11.50 -2 6 33 44.40 9.00 -2 6 33 43.00 8.20 2 6 -33 65.69 14.90 2 -6 33 44.20 8.30 -2 -6 33 50.59 9.20 2 6 33 46.60 9.40 3 -6 33 80.39 16.50 -3 6 33 54.09 8.60 -3 6 33 45.90 9.10 0 7 33 17.40 6.60 0 7 33 17.70 5.80 0 7 -33 48.50 12.60 0 -7 33 16.80 5.40 -1 7 33 126.49 12.80 1 -7 33 131.59 13.10 -1 -7 -33 164.18 28.40 -1 7 33 136.49 12.20 -1 -7 33 125.09 12.00 1 7 33 125.19 21.50 -2 7 33 321.97 21.30 -2 7 33 334.27 21.50 2 -7 33 305.37 25.50 -2 7 -33 372.36 25.40 -2 -7 33 375.86 25.70 0 0 -34 777.02 39.10 0 0 34 711.63 34.50 0 0 -34 666.93 31.80 -1 0 34 9.50 3.80 -1 0 -34 5.20 4.10 1 0 34 9.00 3.90 -1 0 34 -0.10 4.10 -2 0 34 586.14 34.60 -2 0 -34 569.54 28.00 2 0 -34 661.63 44.50 2 0 34 605.94 36.80 3 0 34 11.20 5.40 -3 0 34 9.80 5.00 -4 0 -34 28.90 6.40 4 0 34 36.20 8.20 -4 0 34 22.00 7.00 0 -1 -34 26.90 6.20 0 -1 34 15.80 4.30 0 1 -34 38.90 8.30 -1 -1 -34 106.99 10.90 1 -1 34 78.39 10.10 -1 1 34 74.79 10.80 -1 -1 34 88.69 11.10 -1 1 -34 86.99 9.40 1 1 34 95.29 11.70 -2 -1 -34 180.68 14.20 -2 1 34 180.48 11.50 2 1 -34 251.77 26.50 2 -1 34 165.28 17.40 -2 1 34 189.58 16.80 -2 1 -34 173.88 13.30 2 1 34 181.18 18.70 -2 -1 34 179.78 16.20 3 -1 34 199.68 16.10 -3 -1 -34 205.18 15.10 -3 1 34 170.18 15.50 3 -1 -34 250.87 20.10 3 1 34 192.08 16.20 -3 1 -34 179.28 13.80 -3 -1 34 170.98 15.30 4 -1 34 304.67 20.80 -4 1 34 315.47 21.70 4 1 -34 416.36 34.30 -4 -1 -34 284.47 19.50 4 1 34 314.27 21.40 -4 -1 34 356.36 27.20 -4 1 -34 333.67 20.30 0 2 34 34.30 8.90 0 -2 34 21.40 6.20 -1 -2 -34 766.92 36.80 1 -2 34 659.53 33.50 1 2 -34 731.83 39.90 -1 -2 -34 619.34 32.20 -1 2 34 666.13 28.20 -1 2 -34 784.22 38.10 -1 2 -34 732.83 31.20 1 2 34 711.93 42.90 -1 -2 34 718.33 39.60 1 -2 -34 762.22 39.40 2 -2 34 62.99 12.40 -2 2 34 64.49 11.40 -2 -2 -34 77.89 10.20 -2 2 -34 66.49 7.90 -2 -2 34 64.39 9.00 2 2 34 56.99 10.30 -3 2 34 138.29 11.40 -3 2 34 148.29 14.20 3 -2 34 147.89 13.70 -3 -2 34 158.78 14.50 3 2 34 164.08 15.00 -3 2 -34 170.48 12.50 -4 -2 -34 44.80 9.20 -4 2 34 41.00 10.30 4 -2 34 45.20 8.80 4 2 34 56.09 15.10 -4 2 -34 54.29 14.70 0 -3 34 5.70 3.00 0 -3 -34 6.40 4.90 0 3 34 4.20 3.60 -1 3 34 90.29 10.80 -1 3 34 70.59 8.20 1 -3 34 76.79 9.90 1 3 -34 147.49 23.10 -1 -3 -34 85.39 10.90 -1 -3 34 82.69 16.30 1 3 34 82.39 10.70 2 -3 34 -0.40 2.80 -2 3 34 9.20 4.40 -2 -3 -34 3.40 3.90 -2 3 34 5.30 3.90 -2 3 -34 3.60 3.60 -2 -3 34 -0.30 2.90 2 3 34 6.30 4.70 3 -3 34 265.97 18.50 -3 3 34 232.18 14.50 -3 3 34 279.17 19.50 3 3 -34 342.07 25.00 -3 -3 -34 272.27 18.90 3 3 34 286.37 20.10 -3 -3 34 246.88 18.50 -3 3 -34 239.88 15.30 0 4 -34 576.44 38.40 0 -4 -34 522.95 29.70 0 -4 34 531.05 34.50 0 -4 -34 652.93 35.00 0 4 34 481.45 28.30 1 4 -34 561.54 33.00 -1 4 34 462.75 22.60 -1 -4 -34 463.85 28.00 1 -4 34 471.05 31.70 -1 4 34 471.25 27.20 -1 -4 34 437.86 26.00 1 4 34 485.75 27.50 -1 4 -34 607.94 36.20 -2 4 34 162.88 11.80 -2 4 34 142.99 14.00 2 -4 34 148.79 17.20 -2 -4 -34 144.49 14.80 2 4 34 162.38 15.20 -2 -4 34 143.69 13.80 -3 -4 -34 46.70 9.80 -3 4 34 38.30 7.00 3 -4 34 41.70 8.20 -3 4 34 48.30 9.90 -3 -4 34 43.60 9.10 3 4 34 59.79 17.40 4 -4 34 28.10 7.30 -4 4 -34 29.80 7.90 0 -5 -34 13.50 8.50 0 5 34 15.30 5.60 0 -5 34 10.80 4.30 1 -5 34 30.30 7.10 -1 -5 -34 22.70 8.00 -1 5 34 33.20 8.50 -1 -5 34 27.70 7.00 1 5 34 28.80 7.90 -2 -5 -34 236.08 19.00 2 -5 34 238.08 16.90 -2 5 34 214.28 17.00 -2 -5 34 222.28 17.40 2 5 34 210.28 21.30 -3 5 34 -0.50 3.80 -3 5 34 8.20 6.60 3 -5 34 7.00 4.80 0 -6 34 273.77 19.00 0 6 34 307.17 18.30 0 6 34 296.37 21.70 -1 6 34 62.59 8.70 -1 -6 -34 60.69 12.20 1 -6 34 60.59 10.30 -1 6 34 65.59 11.90 -1 -6 34 54.09 10.40 -2 6 34 276.37 17.10 2 -6 34 290.27 18.80 0 -7 34 22.50 6.70 -1 -7 -34 744.83 27.50 0 0 -35 67.49 9.30 -1 0 -35 274.27 17.80 1 0 35 261.57 18.90 -1 0 35 255.57 18.40 2 0 -35 224.58 17.60 -3 0 35 75.99 10.70 3 0 35 95.99 11.40 -4 0 -35 341.37 20.70 0 1 35 209.28 16.30 0 -1 35 185.78 15.50 1 -1 35 151.28 13.90 -1 -1 -35 157.78 13.50 -1 1 35 132.49 10.30 -1 1 35 150.78 14.10 -1 1 -35 180.98 13.80 -1 -1 35 158.48 14.20 1 1 35 166.38 14.60 2 1 -35 231.78 18.80 2 -1 -35 253.37 18.30 -3 1 35 149.88 14.40 -3 -1 -35 165.08 14.00 3 -1 35 147.29 13.80 3 1 35 155.98 14.00 -3 -1 35 155.88 16.40 -3 1 -35 146.49 12.60 -4 -1 -35 97.29 13.30 -4 1 -35 108.89 10.90 0 -2 35 314.87 20.60 0 2 35 310.47 21.10 0 -2 -35 336.77 21.10 1 2 -35 211.78 18.50 1 -2 -35 261.27 18.80 -1 2 -35 296.27 18.20 -2 2 35 141.29 10.50 2 -2 35 164.78 14.70 -2 2 35 178.78 15.30 -2 -2 -35 176.18 17.30 2 2 35 191.38 15.70 -2 2 -35 159.48 12.50 -2 -2 35 158.48 14.60 3 -2 -35 210.98 20.60 -4 2 -35 32.80 6.80 0 -3 35 48.60 9.60 0 -3 -35 75.39 12.20 0 3 35 49.00 9.80 -1 -3 -35 296.17 21.10 -1 3 35 263.07 19.00 1 -3 35 261.17 18.50 -1 3 35 263.57 15.40 -1 -3 35 241.38 18.10 1 3 35 234.38 18.20 -2 3 35 162.58 17.30 -2 -3 -35 165.18 15.10 -2 3 35 160.78 14.50 2 -3 35 166.08 14.40 -2 -3 35 156.08 14.20 2 3 35 155.18 15.10 -3 -3 -35 134.59 13.30 3 -3 35 128.39 12.40 -3 3 -35 121.79 10.60 0 4 35 252.37 18.70 0 -4 35 255.37 18.40 -1 4 35 159.18 14.10 -1 4 35 159.58 14.70 1 -4 35 161.18 13.90 -1 -4 -35 165.88 15.30 1 4 35 160.38 15.10 -1 -4 35 192.48 15.80 -2 4 35 162.18 14.30 2 -4 35 172.68 14.60 -2 4 35 160.28 18.00 -2 -4 -35 196.58 16.40 -2 -4 35 179.18 20.00 0 5 35 389.76 20.90 0 -5 35 379.26 23.10 0 -5 -35 375.36 24.90 1 -5 -35 288.67 17.20 -1 5 -35 267.47 18.40 -2 5 -35 404.46 22.30 0 -6 35 34.20 10.00 0 0 36 41.80 8.80 0 0 -36 43.20 11.90 -2 0 -36 29.20 6.80 2 0 36 20.60 6.20 -3 0 -36 460.35 24.60 0 1 36 360.76 23.10 0 -1 36 361.86 23.10 0 -1 -36 394.36 23.00 1 -1 36 212.78 17.00 -1 1 36 219.38 17.10 -1 -1 -36 225.78 16.40 -1 1 36 211.28 13.30 -1 -1 36 231.08 17.40 1 1 36 208.78 17.20 -1 1 -36 206.08 18.70 2 1 -36 319.97 23.70 2 -1 -36 278.17 20.80 -3 -1 -36 69.69 10.00 -3 1 -36 66.39 8.50 -1 -2 -36 16.60 6.10 -1 2 36 14.10 5.50 1 -2 36 5.70 4.20 -1 -2 36 11.80 5.10 1 2 36 11.60 5.60 -2 -2 -36 631.74 27.00 -2 2 -36 530.25 25.70 0 -3 -36 813.12 38.10 0 3 -36 757.42 39.30 2 -3 36 251.87 21.70 -2 -3 -36 297.67 20.70 0 -4 36 3.30 4.40 0 -4 -36 -1.60 5.10 0 4 36 6.00 4.70 -1 4 -36 342.27 20.30 -2 4 -36 557.64 25.00 -1 0 -37 262.17 17.80 0 1 -37 428.76 21.50 0 -1 -37 416.56 19.80 -1 -1 -37 470.95 21.20 -1 1 -37 494.15 22.10 -2 -1 -37 839.02 30.00 -2 1 -37 718.33 30.00 0 -2 -37 753.32 34.20 0 2 -37 716.93 48.80 -2 2 -37 612.64 25.30 -1 3 37 263.57 16.10 -1 -3 -37 292.57 21.10 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 59263 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' '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 Ru1 Ru 0.55643(3) 0.65152(2) 0.63215(2) 0.00897(5) Uani 1 1 d . . . . . N1 N 0.6788(3) 0.5555(2) 0.70547(9) 0.0112(4) Uani 1 1 d . . . . . H1 H 0.6458 0.4580 0.7016 0.013 Uiso 1 1 calc R U . . . N2 N 0.3339(3) 0.5233(2) 0.65791(10) 0.0200(5) Uani 1 1 d . . . . . N3 N 0.2430(3) 0.46595(19) 0.62425(10) 0.0149(4) Uani 1 1 d . . . . . N4 N 0.1442(3) 0.4054(2) 0.59220(11) 0.0256(5) Uani 1 1 d . . . . . O1 O 0.4497(3) 0.77091(15) 0.69905(7) 0.0154(3) Uani 1 1 d . . . . . O2 O 0.3706(3) 0.76809(18) 0.79245(9) 0.0273(5) Uani 1 1 d . . . . . O3 O 0.9058(3) 0.4205(2) 0.80489(11) 0.0351(6) Uani 1 1 d . . . . . H3 H 0.7990 0.3869 0.7993 0.053 Uiso 1 1 calc R U . . . C1 C 0.4564(4) 0.7216(2) 0.75068(11) 0.0166(5) Uani 1 1 d . . . . . C2 C 0.5856(4) 0.6020(2) 0.76047(10) 0.0144(5) Uani 1 1 d . . . . . H2 H 0.5119 0.5259 0.7776 0.017 Uiso 1 1 calc R U . . . C3 C 0.7469(5) 0.6396(3) 0.80193(13) 0.0333(7) Uani 1 1 d . . . . . H3A H 0.7771 0.7367 0.7990 0.040 Uiso 1 1 calc R U . . . H3B H 0.7137 0.6182 0.8427 0.040 Uiso 1 1 calc R U . . . C4 C 0.9107(4) 0.5540(3) 0.78148(13) 0.0251(6) Uani 1 1 d . . . . . H4 H 1.0316 0.5986 0.7925 0.030 Uiso 1 1 calc R U . . . C5 C 0.8863(4) 0.5588(4) 0.71606(13) 0.0279(7) Uani 1 1 d . . . . . H5A H 0.9418 0.6423 0.7000 0.033 Uiso 1 1 calc R U . . . H5B H 0.9480 0.4804 0.6976 0.033 Uiso 1 1 calc R U . . . C11 C 0.6676(4) 0.8313(2) 0.58966(10) 0.0151(5) Uani 1 1 d . . . . . C12 C 0.4919(4) 0.7958(2) 0.56367(11) 0.0166(6) Uani 1 1 d . . . . . H12 H 0.3819 0.8575 0.5686 0.020 Uiso 1 1 calc R U . . . C13 C 0.4618(4) 0.6646(2) 0.54230(10) 0.0159(5) Uani 1 1 d . . . . . H13 H 0.3306 0.6361 0.5327 0.019 Uiso 1 1 calc R U . . . C14 C 0.6051(4) 0.5639(2) 0.54599(11) 0.0137(5) Uani 1 1 d . . . . . C15 C 0.7777(4) 0.6003(3) 0.57171(11) 0.0149(5) Uani 1 1 d . . . . . H15 H 0.8687 0.5276 0.5824 0.018 Uiso 1 1 calc R U . . . C16 C 0.8099(4) 0.7338(2) 0.59258(11) 0.0147(5) Uani 1 1 d . . . . . H16 H 0.9219 0.7514 0.6177 0.018 Uiso 1 1 calc R U . . . C17 C 0.6956(4) 0.9691(2) 0.61526(11) 0.0204(6) Uani 1 1 d . . . . . H17A H 0.7748 0.9623 0.6500 0.031 Uiso 1 1 calc R U . . . H17B H 0.5735 1.0074 0.6259 0.031 Uiso 1 1 calc R U . . . H17C H 0.7569 1.0274 0.5866 0.031 Uiso 1 1 calc R U . . . C18 C 0.5691(4) 0.4249(2) 0.52094(10) 0.0153(5) Uani 1 1 d . . . . . H18 H 0.4299 0.4128 0.5180 0.018 Uiso 1 1 calc R U . . . C19 C 0.6495(5) 0.4198(3) 0.45914(11) 0.0222(6) Uani 1 1 d . . . . . H19A H 0.5994 0.4952 0.4364 0.033 Uiso 1 1 calc R U . . . H19B H 0.6135 0.3346 0.4407 0.033 Uiso 1 1 calc R U . . . H19C H 0.7867 0.4262 0.4608 0.033 Uiso 1 1 calc R U . . . C20 C 0.6452(5) 0.3100(2) 0.55745(13) 0.0242(6) Uani 1 1 d . . . . . H20A H 0.7822 0.3178 0.5603 0.036 Uiso 1 1 calc R U . . . H20B H 0.6127 0.2239 0.5392 0.036 Uiso 1 1 calc R U . . . H20C H 0.5901 0.3140 0.5964 0.036 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 0.01007(8) 0.00961(7) 0.00725(8) 0.00057(7) -0.00053(8) 0.00051(7) N1 0.0115(10) 0.0115(9) 0.0106(10) 0.0005(7) -0.0009(8) 0.0019(8) N2 0.0206(12) 0.0235(11) 0.0160(11) 0.0037(9) 0.0037(10) -0.0049(10) N3 0.0097(9) 0.0132(9) 0.0218(12) 0.0040(9) 0.0059(9) 0.0039(8) N4 0.0158(12) 0.0259(11) 0.0352(14) -0.0116(11) -0.0040(11) -0.0011(10) O1 0.0194(9) 0.0132(7) 0.0136(8) 0.0006(6) 0.0037(9) 0.0049(9) O2 0.0472(14) 0.0143(9) 0.0203(11) -0.0018(7) 0.0163(10) 0.0032(9) O3 0.0345(14) 0.0276(10) 0.0433(13) 0.0163(10) -0.0216(11) -0.0066(9) C1 0.0213(14) 0.0111(10) 0.0173(12) -0.0017(9) 0.0054(12) -0.0019(11) C2 0.0210(14) 0.0137(10) 0.0084(10) -0.0011(8) 0.0020(10) -0.0030(10) C3 0.0433(18) 0.0356(16) 0.0209(14) -0.0057(14) -0.0145(13) -0.0021(16) C4 0.0246(16) 0.0238(12) 0.0269(15) 0.0113(11) -0.0144(12) -0.0091(12) C5 0.0096(13) 0.0480(18) 0.0261(16) 0.0140(14) -0.0033(11) 0.0009(12) C11 0.0226(13) 0.0151(11) 0.0077(10) 0.0026(9) 0.0027(10) -0.0034(11) C12 0.0255(15) 0.0145(10) 0.0097(12) 0.0034(9) -0.0025(10) 0.0019(9) C13 0.0221(13) 0.0176(11) 0.0080(10) 0.0020(9) -0.0039(10) -0.0006(13) C14 0.0201(14) 0.0148(11) 0.0063(11) 0.0015(9) 0.0017(9) -0.0003(9) C15 0.0172(13) 0.0171(11) 0.0104(12) 0.0026(9) 0.0040(10) 0.0009(10) C16 0.0161(12) 0.0192(12) 0.0088(11) 0.0016(9) 0.0032(10) -0.0024(10) C17 0.0276(14) 0.0156(11) 0.0181(14) 0.0003(9) -0.0012(11) -0.0030(11) C18 0.0201(12) 0.0139(10) 0.0119(11) -0.0015(8) 0.0024(11) -0.0023(11) C19 0.0357(17) 0.0157(12) 0.0151(13) -0.0041(10) 0.0072(12) -0.0055(12) C20 0.0359(17) 0.0152(12) 0.0215(14) 0.0020(10) 0.0004(13) -0.0003(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' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O1 Ru1 N2 82.10(8) . . ? O1 Ru1 N1 79.54(7) . . ? N2 Ru1 N1 79.33(9) . . ? O1 Ru1 C15 150.89(9) . . ? N2 Ru1 C15 125.72(9) . . ? N1 Ru1 C15 96.11(9) . . ? O1 Ru1 C13 123.61(8) . . ? N2 Ru1 C13 94.02(10) . . ? N1 Ru1 C13 155.14(8) . . ? C15 Ru1 C13 68.23(10) . . ? O1 Ru1 C12 94.77(8) . . ? N2 Ru1 C12 116.11(10) . . ? N1 Ru1 C12 162.90(9) . . ? C15 Ru1 C12 80.98(10) . . ? C13 Ru1 C12 37.73(9) . . ? O1 Ru1 C16 113.37(9) . . ? N2 Ru1 C16 164.10(9) . . ? N1 Ru1 C16 99.23(9) . . ? C15 Ru1 C16 38.42(9) . . ? C13 Ru1 C16 80.64(10) . . ? C12 Ru1 C16 68.04(10) . . ? O1 Ru1 C11 89.88(8) . . ? N2 Ru1 C11 152.63(10) . . ? N1 Ru1 C11 125.01(9) . . ? C15 Ru1 C11 68.92(10) . . ? C13 Ru1 C11 68.80(9) . . ? C12 Ru1 C11 38.28(9) . . ? C16 Ru1 C11 37.51(9) . . ? O1 Ru1 C14 161.84(8) . . ? N2 Ru1 C14 97.64(9) . . ? N1 Ru1 C14 118.38(9) . . ? C15 Ru1 C14 37.80(10) . . ? C13 Ru1 C14 38.23(9) . . ? C12 Ru1 C14 68.91(9) . . ? C16 Ru1 C14 68.91(9) . . ? C11 Ru1 C14 82.07(9) . . ? C5 N1 C2 107.0(2) . . ? C5 N1 Ru1 121.60(17) . . ? C2 N1 Ru1 110.51(15) . . ? C5 N1 H1 105.5 . . ? C2 N1 H1 105.5 . . ? Ru1 N1 H1 105.5 . . ? N3 N2 Ru1 121.76(19) . . ? N2 N3 N4 176.5(3) . . ? C1 O1 Ru1 116.86(15) . . ? C4 O3 H3 109.5 . . ? O2 C1 O1 124.1(2) . . ? O2 C1 C2 118.6(2) . . ? O1 C1 C2 117.2(2) . . ? N1 C2 C1 112.49(19) . . ? N1 C2 C3 105.5(2) . . ? C1 C2 C3 110.7(2) . . ? N1 C2 H2 109.3 . . ? C1 C2 H2 109.3 . . ? C3 C2 H2 109.3 . . ? C4 C3 C2 104.2(2) . . ? C4 C3 H3A 110.9 . . ? C2 C3 H3A 110.9 . . ? C4 C3 H3B 110.9 . . ? C2 C3 H3B 110.9 . . ? H3A C3 H3B 108.9 . . ? O3 C4 C5 113.6(3) . . ? O3 C4 C3 112.5(3) . . ? C5 C4 C3 101.7(2) . . ? O3 C4 H4 109.6 . . ? C5 C4 H4 109.6 . . ? C3 C4 H4 109.6 . . ? N1 C5 C4 105.9(2) . . ? N1 C5 H5A 110.6 . . ? C4 C5 H5A 110.6 . . ? N1 C5 H5B 110.6 . . ? C4 C5 H5B 110.6 . . ? H5A C5 H5B 108.7 . . ? C16 C11 C12 118.8(2) . . ? C16 C11 C17 120.9(2) . . ? C12 C11 C17 120.3(2) . . ? C16 C11 Ru1 71.11(14) . . ? C12 C11 Ru1 70.67(14) . . ? C17 C11 Ru1 128.08(17) . . ? C13 C12 C11 120.4(2) . . ? C13 C12 Ru1 71.12(13) . . ? C11 C12 Ru1 71.05(14) . . ? C13 C12 H12 119.1 . . ? C11 C12 H12 119.1 . . ? Ru1 C12 H12 119.1 . . ? C12 C13 C14 121.1(2) . . ? C12 C13 Ru1 71.16(13) . . ? C14 C13 Ru1 71.42(14) . . ? C12 C13 H13 118.7 . . ? C14 C13 H13 118.7 . . ? Ru1 C13 H13 118.7 . . ? C15 C14 C13 117.9(2) . . ? C15 C14 C18 122.6(2) . . ? C13 C14 C18 119.5(2) . . ? C15 C14 Ru1 69.94(14) . . ? C13 C14 Ru1 70.36(13) . . ? C18 C14 Ru1 132.64(17) . . ? C14 C15 C16 121.2(2) . . ? C14 C15 Ru1 72.26(14) . . ? C16 C15 Ru1 71.48(15) . . ? C14 C15 H15 118.9 . . ? C16 C15 H15 118.9 . . ? Ru1 C15 H15 118.9 . . ? C11 C16 C15 120.6(2) . . ? C11 C16 Ru1 71.39(15) . . ? C15 C16 Ru1 70.11(15) . . ? C11 C16 H16 118.9 . . ? C15 C16 H16 118.9 . . ? Ru1 C16 H16 118.9 . . ? 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 114.4(2) . . ? C20 C18 C19 110.8(2) . . ? C14 C18 C19 108.6(2) . . ? C20 C18 H18 107.6 . . ? C14 C18 H18 107.6 . . ? C19 C18 H18 107.6 . . ? 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 . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ru1 O1 2.0857(17) . ? Ru1 N2 2.116(2) . ? Ru1 N1 2.124(2) . ? Ru1 C15 2.162(3) . ? Ru1 C13 2.178(2) . ? Ru1 C12 2.178(2) . ? Ru1 C16 2.180(3) . ? Ru1 C11 2.183(2) . ? Ru1 C14 2.192(2) . ? N1 C5 1.497(3) . ? N1 C2 1.501(3) . ? N1 H1 1.0000 . ? N2 N3 1.158(3) . ? N3 N4 1.183(3) . ? O1 C1 1.286(3) . ? O2 C1 1.229(3) . ? O3 C4 1.431(3) . ? O3 H3 0.8400 . ? C1 C2 1.519(3) . ? C2 C3 1.538(4) . ? C2 H2 1.0000 . ? C3 C4 1.517(5) . ? C3 H3A 0.9900 . ? C3 H3B 0.9900 . ? C4 C5 1.516(4) . ? C4 H4 1.0000 . ? C5 H5A 0.9900 . ? C5 H5B 0.9900 . ? C11 C16 1.403(4) . ? C11 C12 1.430(4) . ? C11 C17 1.502(3) . ? C12 C13 1.408(3) . ? C12 H12 1.0000 . ? C13 C14 1.431(4) . ? C13 H13 1.0000 . ? C14 C15 1.411(4) . ? C14 C18 1.518(3) . ? C15 C16 1.429(3) . ? C15 H15 1.0000 . ? C16 H16 1.0000 . ? C17 H17A 0.9800 . ? C17 H17B 0.9800 . ? C17 H17C 0.9800 . ? C18 C20 1.516(3) . ? C18 C19 1.533(3) . ? 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 . ? 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 1.89 2.875(3) 166.3 3_646 O3 H3 O1 0.84 2.11 2.935(3) 166.6 3_646 C2 H2 O1 1.00 2.60 3.425(3) 139.5 3_646 C5 H5B N3 0.99 2.70 3.429(4) 131.0 1_655 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 -166.5(2) . . . . ? Ru1 O1 C1 C2 16.1(3) . . . . ? C5 N1 C2 C1 123.9(2) . . . . ? Ru1 N1 C2 C1 -10.5(2) . . . . ? C5 N1 C2 C3 3.1(3) . . . . ? Ru1 N1 C2 C3 -131.31(19) . . . . ? O2 C1 C2 N1 179.3(2) . . . . ? O1 C1 C2 N1 -3.2(3) . . . . ? O2 C1 C2 C3 -62.9(3) . . . . ? O1 C1 C2 C3 114.6(3) . . . . ? N1 C2 C3 C4 -26.2(3) . . . . ? C1 C2 C3 C4 -148.1(2) . . . . ? C2 C3 C4 O3 -83.4(3) . . . . ? C2 C3 C4 C5 38.5(3) . . . . ? C2 N1 C5 C4 21.3(3) . . . . ? Ru1 N1 C5 C4 149.52(17) . . . . ? O3 C4 C5 N1 84.0(3) . . . . ? C3 C4 C5 N1 -37.1(3) . . . . ? C16 C11 C12 C13 1.0(4) . . . . ? C17 C11 C12 C13 -176.7(2) . . . . ? Ru1 C11 C12 C13 -53.2(2) . . . . ? C16 C11 C12 Ru1 54.2(2) . . . . ? C17 C11 C12 Ru1 -123.5(2) . . . . ? C11 C12 C13 C14 0.0(4) . . . . ? Ru1 C12 C13 C14 -53.2(2) . . . . ? C11 C12 C13 Ru1 53.2(2) . . . . ? C12 C13 C14 C15 0.0(3) . . . . ? Ru1 C13 C14 C15 -53.1(2) . . . . ? C12 C13 C14 C18 -178.3(2) . . . . ? Ru1 C13 C14 C18 128.6(2) . . . . ? C12 C13 C14 Ru1 53.1(2) . . . . ? C13 C14 C15 C16 -1.0(3) . . . . ? C18 C14 C15 C16 177.2(2) . . . . ? Ru1 C14 C15 C16 -54.3(2) . . . . ? C13 C14 C15 Ru1 53.29(19) . . . . ? C18 C14 C15 Ru1 -128.5(2) . . . . ? C12 C11 C16 C15 -2.0(4) . . . . ? C17 C11 C16 C15 175.7(2) . . . . ? Ru1 C11 C16 C15 52.0(2) . . . . ? C12 C11 C16 Ru1 -54.0(2) . . . . ? C17 C11 C16 Ru1 123.7(2) . . . . ? C14 C15 C16 C11 2.1(4) . . . . ? Ru1 C15 C16 C11 -52.6(2) . . . . ? C14 C15 C16 Ru1 54.6(2) . . . . ? C15 C14 C18 C20 41.5(3) . . . . ? C13 C14 C18 C20 -140.3(3) . . . . ? Ru1 C14 C18 C20 -50.5(4) . . . . ? C15 C14 C18 C19 -82.8(3) . . . . ? C13 C14 C18 C19 95.3(3) . . . . ? Ru1 C14 C18 C19 -174.9(2) . . . . ?