#------------------------------------------------------------------------------ #$Date: 2021-10-29 02:52:10 +0300 (Fri, 29 Oct 2021) $ #$Revision: 270127 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/70/86/7708640.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_7708640 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 I N O3 Ru' _chemical_formula_weight 492.30 _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 10.4798(7) _cell_length_b 11.7879(8) _cell_length_c 13.2428(10) _cell_measurement_reflns_used 9786 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 36.8175 _cell_measurement_theta_min 2.9735 _cell_volume 1635.9(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 0.999 _diffrn_measured_fraction_theta_max 0.999 _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 0.0372 _diffrn_reflns_av_unetI/netI 0.0233 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.999 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_number 21646 _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 25.975 _diffrn_reflns_theta_min 2.313 _diffrn_source 'fine-focus sealed tube' _exptl_absorpt_coefficient_mu 2.854 _exptl_absorpt_correction_T_max 0.4389 _exptl_absorpt_correction_T_min 0.2679 _exptl_absorpt_correction_type empirical _exptl_absorpt_process_details ; Data were corrected for Lorentz polarization and absorption effects (empirical absorption correction SADABS). R(int) = 0.1566 (selected reflections only, before parameter refinement) R(int) = 0.0718 (selected reflections only, after parameter refinement) ; _exptl_crystal_colour orange _exptl_crystal_density_diffrn 1.999 _exptl_crystal_description needle _exptl_crystal_F_000 960 _exptl_crystal_size_max 0.190 _exptl_crystal_size_mid 0.160 _exptl_crystal_size_min 0.120 _refine_diff_density_max 1.218 _refine_diff_density_min -1.886 _refine_diff_density_rms 0.258 _refine_ls_abs_structure_details ; Refined as an inversion twin. ; _refine_ls_abs_structure_Flack 0.04(9) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.395 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 193 _refine_ls_number_reflns 3216 _refine_ls_number_restraints 145 _refine_ls_restrained_S_all 1.384 _refine_ls_R_factor_all 0.0480 _refine_ls_R_factor_gt 0.0480 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+35.7129P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1324 _refine_ls_wR_factor_ref 0.1324 _reflns_Friedel_coverage 0.742 _reflns_Friedel_fraction_full 1.000 _reflns_Friedel_fraction_max 1.000 _reflns_number_gt 3214 _reflns_number_total 3216 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d1dt03274g2.cif _cod_data_source_block 2e _cod_database_code 7708640 _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 0.613 _shelx_estimated_absorpt_t_max 0.726 _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 10.4798 11.7879 13.2428 90.000 90.000 90.000 ZERR 4.000 0.0007 0.0008 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 I N O Ru UNIT 60 88 4 4 12 4 OMIT -3 52 omit 11 0 5 L.S. 10 ACTA BOND $H FMAP 2 PLAN 20 conf twin size 0.19 0.16 0.12 SIMU 0.01 $C isor .003 c1 c2 c13 c15 c16 c20 c17 isor .002 o2 o3 n1 eqiv $1 0.5-x, 1-y, -0.5+z dfix -2.11 h3 h15_$1 eqiv $2 -0.5+x, 0.5-y, 1-z dfix 2.1 h3 o1_$2 htab HTAB N1 O2_$2 HTAB O3 O1_$2 EQIV $3 x+1/2, -y+1/2, -z+1 HTAB C3 I1_$3 TEMP -173 WGHT 0.000000 35.712898 BASF 0.03781 FVAR 0.40862 RU1 6 0.239786 0.187544 0.697557 11.00000 0.01032 0.00859 = 0.00867 -0.00066 -0.00073 0.00010 I1 3 0.114400 0.016159 0.598579 11.00000 0.02556 0.01232 = 0.01950 -0.00458 -0.00478 -0.00384 N1 4 0.188236 0.298969 0.576453 11.00000 0.01019 0.01087 = 0.01040 0.00074 0.00069 0.00086 AFIX 13 H1 2 0.092955 0.300823 0.572689 11.00000 -1.20000 AFIX 0 O1 5 0.390429 0.165367 0.589774 11.00000 0.01098 0.03012 = 0.02104 -0.01194 0.00052 0.00936 O2 5 0.424542 0.163100 0.423891 11.00000 0.02275 0.03752 = 0.02803 -0.01198 0.00349 -0.00726 O3 5 0.091783 0.503663 0.454405 11.00000 0.04411 0.05002 = 0.05827 0.01559 -0.00039 0.00184 AFIX 83 H3 2 0.048393 0.450272 0.430202 11.00000 -1.50000 AFIX 0 C1 1 0.358573 0.189680 0.497583 11.00000 0.01623 0.02064 = 0.01771 -0.00294 0.00253 0.00025 C2 1 0.235622 0.255033 0.479935 11.00000 0.01273 0.01742 = 0.01181 0.00061 -0.00491 -0.00349 AFIX 13 H2 2 0.170239 0.204354 0.448470 11.00000 -1.20000 AFIX 0 C3 1 0.258557 0.361203 0.411567 11.00000 0.02516 0.03680 = 0.01961 0.00662 -0.00773 -0.00722 AFIX 23 H3A 2 0.349288 0.365973 0.391187 11.00000 -1.20000 H3B 2 0.205197 0.357090 0.349986 11.00000 -1.20000 AFIX 0 C4 1 0.221448 0.463682 0.475334 11.00000 0.01698 0.03449 = 0.03156 0.01327 0.00032 -0.01054 AFIX 13 H4 2 0.283805 0.526650 0.464138 11.00000 -1.20000 AFIX 0 C5 1 0.233997 0.418853 0.582883 11.00000 0.01876 0.01952 = 0.02103 0.00784 0.00244 -0.00440 AFIX 23 H5A 2 0.323825 0.421882 0.605867 11.00000 -1.20000 H5B 2 0.180591 0.463457 0.630064 11.00000 -1.20000 AFIX 0 C11 1 0.103581 0.192425 0.825711 11.00000 0.02239 0.02787 = 0.01424 -0.00331 0.00265 -0.00827 C12 1 0.192297 0.098698 0.836751 11.00000 0.02505 0.02236 = 0.01783 0.00443 -0.00370 -0.01106 AFIX 13 H12 2 0.157582 0.019935 0.831086 11.00000 -1.20000 AFIX 0 C13 1 0.325111 0.112324 0.834527 11.00000 0.01966 0.01708 = 0.01705 -0.00130 -0.00233 -0.00171 AFIX 13 H13 2 0.381145 0.044023 0.828239 11.00000 -1.20000 AFIX 0 C14 1 0.377081 0.220917 0.818605 11.00000 0.01571 0.01674 = 0.01365 -0.00519 -0.00602 0.00384 C15 1 0.295867 0.315912 0.809872 11.00000 0.01333 0.01177 = 0.01300 -0.00110 0.00164 -0.00152 AFIX 13 H15 2 0.332000 0.389807 0.786251 11.00000 -1.20000 AFIX 0 C16 1 0.158992 0.300109 0.810132 11.00000 0.01013 0.01323 = 0.01192 -0.00201 -0.00076 0.00048 AFIX 13 H16 2 0.103255 0.364020 0.787322 11.00000 -1.20000 AFIX 0 C17 1 -0.034792 0.177884 0.823414 11.00000 0.02700 0.03755 = 0.02121 -0.00377 0.00473 -0.00786 AFIX 33 H17A 2 -0.055899 0.098065 0.835633 11.00000 -1.20000 H17B 2 -0.073851 0.225057 0.875929 11.00000 -1.20000 H17C 2 -0.067474 0.200774 0.757139 11.00000 -1.20000 AFIX 0 C18 1 0.522605 0.233367 0.810667 11.00000 0.02012 0.02762 = 0.01300 -0.00001 -0.00114 0.00911 AFIX 13 H18 2 0.554382 0.165994 0.772283 11.00000 -1.20000 AFIX 0 C19 1 0.569018 0.337025 0.755339 11.00000 0.01603 0.02979 = 0.01400 0.00405 -0.00162 -0.00145 AFIX 137 H19A 2 0.560067 0.403716 0.798953 11.00000 -1.50000 H19B 2 0.518244 0.347773 0.693936 11.00000 -1.50000 H19C 2 0.658955 0.327063 0.737114 11.00000 -1.50000 AFIX 0 C20 1 0.580319 0.226014 0.916697 11.00000 0.03059 0.03015 = 0.01809 0.00398 -0.00550 0.00060 AFIX 137 H20A 2 0.673527 0.222459 0.911632 11.00000 -1.50000 H20B 2 0.548693 0.157688 0.950625 11.00000 -1.50000 H20C 2 0.555671 0.293188 0.955692 11.00000 -1.50000 AFIX 0 HKLF 4 REM p212121_a.res in P2(1)2(1)2(1) REM R1 = 0.0480 for 3214 Fo > 4sig(Fo) and 0.0480 for all 3216 data REM 193 parameters refined using 145 restraints END WGHT 0.0000 35.7250 REM Instructions for potential hydrogen bonds HTAB N1 O2_$2 HTAB O3 O1_$2 HTAB C3 I1_$3 REM Highest difference peak 1.218, deepest hole -1.886, 1-sigma level 0.258 Q1 1 0.7044 0.2837 0.7966 11.00000 0.05 1.22 Q2 1 0.7044 0.2805 1.0039 11.00000 0.05 1.17 Q3 1 0.1074 0.4728 0.4087 11.00000 0.05 1.13 Q4 1 0.1175 0.4249 0.5999 11.00000 0.05 1.10 Q5 1 0.1832 0.4349 0.6972 11.00000 0.05 1.08 Q6 1 0.1140 0.5288 0.4944 11.00000 0.05 1.07 Q7 1 0.4036 0.2959 0.8085 11.00000 0.05 1.06 Q8 1 0.3226 0.1982 0.6037 11.00000 0.05 1.03 Q9 1 0.4391 0.3828 0.5124 11.00000 0.05 1.00 Q10 1 0.0639 0.3185 0.7982 11.00000 0.05 0.99 Q11 1 0.2725 0.1982 0.4807 11.00000 0.05 0.97 Q12 1 0.1383 0.4008 0.3077 11.00000 0.05 0.97 Q13 1 -0.0044 0.0344 0.5020 11.00000 0.05 0.95 Q14 1 0.2002 0.2220 0.5941 11.00000 0.05 0.93 Q15 1 0.4339 0.1194 0.4546 11.00000 0.05 0.92 Q16 1 0.3388 0.1151 0.4822 11.00000 0.05 0.92 Q17 1 -0.0485 0.2488 0.8056 11.00000 0.05 0.92 Q18 1 0.3253 0.3859 0.4945 11.00000 0.05 0.90 Q19 1 -0.1741 0.2852 0.9926 11.00000 0.05 0.90 Q20 1 0.1811 -0.0470 0.6075 11.00000 0.05 0.87 ; _shelx_res_checksum 41171 _shelx_hkl_file ; 1 0 0 16.20 1.30 -1 0 0 14.40 1.10 -1 0 0 15.30 1.40 1 0 0 14.50 1.20 -2 0 0 5682.53 244.68 2 0 0 5642.74 244.88 -2 0 0 5398.16 245.48 -2 0 0 5220.28 244.48 -3 0 0 56.69 3.80 -3 0 0 46.20 5.70 -3 0 0 43.90 5.00 3 0 0 44.90 3.60 3 0 0 49.99 5.40 -3 0 0 43.40 3.80 -3 0 0 54.59 4.00 3 0 0 44.20 5.40 -4 0 0 581.74 27.30 4 0 0 600.24 28.90 4 0 0 551.34 28.00 -4 0 0 534.15 27.70 4 0 0 584.74 29.30 -4 0 0 549.54 27.10 5 0 0 65.19 10.80 5 0 0 56.89 7.10 -5 0 0 68.09 5.10 -5 0 0 62.89 5.40 5 0 0 59.29 7.10 6 0 0 5496.45 250.77 6 0 0 5187.58 248.68 6 0 0 5579.24 249.78 -6 0 0 5576.44 247.78 -6 0 0 5743.93 248.08 -7 0 0 6.50 3.20 7 0 0 5.50 2.30 7 0 0 0.60 4.50 -7 0 0 1.40 1.90 7 0 0 2.30 3.50 8 0 0 3457.85 166.18 8 0 0 3601.94 168.08 -8 0 0 3571.04 164.18 -8 0 0 3787.52 164.58 9 0 0 342.27 23.60 9 0 0 298.77 21.20 -9 0 0 342.97 20.10 -9 0 0 363.76 19.90 10 0 0 -0.80 4.20 -10 0 0 5.00 3.60 -10 0 0 1.70 2.80 10 0 0 6.40 3.50 11 0 0 53.89 9.90 -11 0 0 69.29 7.50 -12 0 0 12.80 5.40 12 0 0 10.90 5.80 -12 0 0 15.10 4.20 -13 0 0 25.00 5.50 13 0 0 18.70 6.80 -13 0 0 13.50 5.30 -14 0 0 636.34 35.20 14 0 0 591.44 39.90 -14 0 0 617.94 35.70 -15 0 0 157.48 13.80 -16 0 0 182.28 15.90 16 0 0 217.78 19.50 0 1 0 5.50 0.80 0 -1 0 7.70 1.40 -1 -1 0 3709.23 174.38 1 1 0 3921.01 174.88 -1 -1 0 3844.22 174.88 -1 1 0 4126.09 175.88 -1 -1 0 3949.10 174.98 -2 1 0 239.98 13.10 2 -1 0 241.08 13.00 -2 -1 0 276.77 15.00 2 1 0 278.87 14.00 -2 1 0 258.27 14.40 2 -1 0 237.18 12.30 -2 1 0 239.18 12.00 -2 1 0 253.57 12.50 2 -1 0 227.78 12.00 -2 -1 0 287.47 12.70 -3 1 0 3432.46 146.99 3 -1 0 2879.91 144.19 -3 -1 0 3136.39 144.99 -3 -1 0 3206.78 146.89 -3 1 0 3130.39 144.29 3 -1 0 3041.50 144.49 3 1 0 3390.16 145.29 -3 1 0 3207.38 146.19 3 1 0 3430.46 146.79 -3 1 0 3270.67 144.69 3 1 0 3214.68 144.89 3 1 0 2940.21 144.69 -3 -1 0 3534.95 144.79 -3 -1 0 3310.57 144.89 3 -1 0 3251.37 145.89 4 -1 0 288.87 16.00 -4 -1 0 242.18 14.50 4 1 0 244.08 14.20 -4 -1 0 259.47 14.40 -4 1 0 313.47 17.20 4 1 0 291.27 16.80 -4 1 0 274.97 14.00 4 1 0 272.37 14.90 4 -1 0 287.77 17.20 4 1 0 278.17 14.60 -4 1 0 286.47 14.50 5 1 0 423.46 23.10 5 1 0 493.05 23.80 -5 1 0 502.45 25.70 5 -1 0 470.85 26.30 -5 -1 0 433.66 24.40 -5 1 0 484.85 23.30 5 1 0 444.96 23.80 5 1 0 439.76 25.80 -5 1 0 457.95 22.70 -6 -1 0 684.53 34.50 -6 1 0 718.33 35.50 6 1 0 632.34 36.90 6 -1 0 787.62 38.30 6 1 0 670.53 35.00 6 -1 0 781.62 37.30 6 1 0 660.13 35.30 7 -1 0 2822.02 129.49 7 1 0 2586.14 125.99 7 -1 0 2815.32 128.69 -7 -1 0 2841.52 125.69 -7 1 0 2969.40 125.99 -7 -1 0 2653.13 125.69 -7 1 0 2704.33 125.09 7 1 0 2568.34 128.79 8 -1 0 347.27 24.30 8 -1 0 361.76 24.00 -8 -1 0 443.06 22.10 -8 1 0 401.46 21.90 -8 1 0 359.96 20.70 9 -1 0 246.58 19.10 9 1 0 205.98 21.40 -9 -1 0 232.68 15.70 -9 -1 0 225.98 15.40 9 -1 0 260.67 18.80 -9 1 0 274.57 16.40 -9 1 0 241.58 15.00 10 -1 0 247.28 20.00 -10 -1 0 312.27 18.60 -10 -1 0 314.67 18.80 -10 1 0 299.07 23.10 10 1 0 332.47 22.90 10 -1 0 241.28 20.40 11 1 0 253.77 21.10 -11 1 0 268.27 18.10 -11 1 0 267.47 16.80 -11 -1 0 254.27 17.30 11 -1 0 238.78 20.10 -11 -1 0 289.87 23.00 -12 -1 0 184.98 14.30 -12 1 0 202.28 15.20 12 1 0 150.08 16.70 -12 1 0 201.18 14.10 12 -1 0 210.38 18.20 -12 -1 0 165.08 14.30 13 1 0 70.09 11.90 -13 1 0 92.89 9.20 13 -1 0 73.29 14.20 -13 -1 0 73.89 9.20 -13 1 0 78.69 10.50 -13 -1 0 62.49 9.80 14 -1 0 324.67 26.00 -14 1 0 324.97 20.80 -14 -1 0 295.17 25.40 14 1 0 258.17 24.20 -14 -1 0 301.57 20.70 -14 1 0 308.47 21.40 -15 1 0 373.96 26.30 -15 -1 0 367.26 24.80 15 1 0 387.46 30.70 15 -1 0 403.96 30.70 -15 1 0 415.96 25.30 -16 1 0 211.88 17.10 -16 -1 0 248.38 19.50 -17 1 0 8.60 7.60 -17 -1 0 0.30 6.80 -17 1 0 10.50 4.80 0 2 0 914.61 43.50 0 2 0 923.51 45.90 0 2 0 984.90 43.20 0 2 0 979.60 44.00 0 -2 0 930.71 43.80 0 -2 0 1000.50 46.40 0 -2 0 966.50 43.30 1 -2 0 18.20 1.80 -1 -2 0 23.60 2.50 -1 2 0 16.50 3.70 1 2 0 24.60 2.50 1 -2 0 22.00 2.20 -1 -2 0 25.40 3.50 -1 2 0 21.60 1.80 -1 -2 0 24.60 3.40 1 2 0 26.10 2.80 1 2 0 20.20 3.10 1 -2 0 20.10 4.10 -1 -2 0 25.60 2.60 1 -2 0 19.40 1.60 -1 2 0 21.20 2.30 2 2 0 1682.83 78.99 -2 -2 0 1780.42 77.99 2 2 0 1727.23 77.99 2 2 0 1710.23 79.19 2 -2 0 1718.73 77.79 2 2 0 1729.93 78.39 2 -2 0 1724.63 81.09 -2 -2 0 1707.23 79.09 -2 2 0 1821.62 77.89 -2 2 0 1735.53 76.89 -2 2 0 1801.32 81.09 -2 2 0 1718.73 77.89 2 -2 0 1600.34 76.89 2 -2 0 1665.03 77.59 -2 -2 0 1620.84 78.49 -2 -2 0 1706.33 79.59 -3 -2 0 73.39 8.80 -3 -2 0 81.99 6.10 3 2 0 81.19 5.90 3 -2 0 96.09 9.50 -3 2 0 93.99 5.10 -3 -2 0 98.69 6.20 -3 -2 0 87.59 6.10 -3 2 0 87.39 9.50 3 -2 0 81.39 5.80 3 2 0 69.99 5.90 3 -2 0 95.89 6.50 -3 2 0 93.89 6.20 -3 2 0 93.99 6.80 3 2 0 73.89 7.90 -4 2 0 7183.78 317.27 -4 -2 0 7391.86 317.27 4 -2 0 7004.10 318.37 4 2 0 7390.86 320.07 -4 2 0 6955.50 320.77 4 2 0 7160.28 317.87 -4 -2 0 7145.09 317.57 -4 2 0 6893.61 316.37 4 2 0 6779.92 317.57 5 -2 0 239.98 18.70 5 2 0 184.68 14.10 -5 -2 0 199.68 12.00 -6 2 0 114.29 7.50 6 -2 0 99.09 9.40 -6 -2 0 133.69 8.90 -6 2 0 113.19 8.70 6 2 0 135.39 11.80 6 -2 0 98.89 11.80 -7 2 0 176.28 10.70 7 2 0 139.29 14.00 -7 2 0 185.48 12.10 7 -2 0 186.98 16.00 -7 -2 0 162.88 11.40 7 -2 0 187.18 13.80 8 -2 0 218.68 16.20 8 2 0 177.78 16.60 -8 -2 0 195.38 13.60 8 -2 0 242.98 19.80 -8 2 0 218.68 14.20 -9 -2 0 383.96 20.90 -9 2 0 345.27 19.40 9 -2 0 290.47 23.80 9 2 0 407.16 33.20 -9 2 0 330.07 20.30 9 -2 0 313.77 22.40 10 2 0 1239.58 64.09 -10 -2 0 1221.28 59.39 -10 2 0 1191.38 57.89 -10 2 0 1221.58 59.19 10 -2 0 1135.69 63.89 -10 -2 0 1240.48 59.09 10 -2 0 1116.99 61.59 -11 2 0 132.49 10.30 -11 2 0 140.29 12.10 11 -2 0 136.49 15.30 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156.88 12.40 3 -6 0 132.79 9.50 3 -6 0 135.69 16.20 -3 -6 0 169.68 15.00 -3 -6 0 159.78 10.70 -3 6 0 143.19 8.70 -4 -6 0 761.92 37.10 -4 6 0 734.13 34.90 -4 6 0 752.42 37.30 4 6 0 726.63 39.00 4 -6 0 719.93 45.80 4 -6 0 703.43 36.10 -4 -6 0 710.63 41.40 4 6 0 722.23 39.30 -5 -6 0 523.55 30.50 -5 -6 0 521.85 27.00 -5 6 0 489.85 27.00 5 6 0 523.85 30.00 5 -6 0 441.56 34.80 -5 6 0 470.45 24.40 5 -6 0 446.46 25.90 5 6 0 542.45 29.00 6 6 0 1759.32 90.49 -6 6 0 2010.50 85.19 -6 -6 0 1666.03 89.29 6 -6 0 1948.61 87.59 6 6 0 1730.33 88.79 -6 6 0 1989.40 88.09 6 -6 0 1932.51 99.09 -6 -6 0 1766.12 87.39 7 -6 0 53.59 13.90 -7 6 0 51.99 7.90 -7 6 0 56.39 5.00 7 -6 0 52.09 6.60 7 6 0 63.29 6.90 7 6 0 42.60 6.50 7 6 0 54.89 10.50 -7 -6 0 51.59 7.00 -7 -6 0 47.70 5.90 8 -6 0 1837.72 85.39 8 -6 0 1807.42 96.69 8 6 0 1652.93 90.49 -8 6 0 1896.61 81.99 -8 6 0 1906.91 85.19 8 6 0 1556.94 85.29 -8 -6 0 1673.43 84.49 9 -6 0 696.03 51.39 -9 6 0 759.92 42.10 -9 6 0 764.42 39.20 -9 -6 0 860.31 43.00 9 -6 0 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1234.08 59.79 3 -7 0 1924.41 103.39 3 7 0 1984.10 95.99 -3 7 0 2002.70 93.59 3 -7 0 1927.61 92.29 -3 -7 0 1993.10 92.49 -3 -7 0 1964.80 100.69 -3 7 0 2061.69 90.59 -4 -7 0 37.00 7.80 4 -7 0 31.30 4.20 -4 7 0 32.10 3.60 4 7 0 31.40 6.50 -4 -7 0 34.10 5.80 4 -7 0 20.70 9.60 -4 7 0 32.70 6.40 -5 7 0 646.94 34.50 5 7 0 633.14 36.70 5 7 0 650.33 36.50 5 -7 0 627.64 33.20 -5 7 0 694.63 35.00 -5 -7 0 656.33 39.10 5 -7 0 612.64 43.70 -5 -7 0 623.84 33.80 -6 -7 0 273.87 16.30 6 -7 0 207.48 23.70 -6 7 0 216.68 16.00 6 7 0 265.77 19.80 -6 7 0 216.28 13.10 6 -7 0 209.58 14.70 -7 -7 0 260.37 19.50 7 -7 0 316.47 29.10 7 7 0 270.27 21.60 7 -7 0 333.87 19.20 -7 -7 0 290.67 19.30 -7 7 0 328.07 20.10 7 7 0 284.07 20.30 8 -7 0 464.75 27.90 8 -7 0 473.35 38.80 8 7 0 484.15 31.90 -8 7 0 470.45 25.20 -8 7 0 510.85 29.00 8 7 0 525.95 30.40 -8 -7 0 495.15 28.40 9 7 0 107.49 14.00 -9 -7 0 107.19 10.70 -9 7 0 96.99 11.10 -9 7 0 87.19 7.70 9 -7 0 84.99 10.10 9 7 0 117.79 11.70 10 7 0 404.96 28.20 10 -7 0 347.47 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319.27 20.90 -3 8 0 336.97 22.20 3 -8 0 293.07 29.20 -3 -8 0 387.56 21.60 4 -8 0 3338.97 169.98 4 -8 0 3407.86 156.28 -4 -8 0 3425.16 156.28 -4 8 0 3459.35 157.48 -4 -8 0 3267.07 164.48 4 8 0 3471.95 160.68 5 -8 0 499.95 41.10 -5 8 0 541.95 28.40 -5 8 0 524.55 31.50 5 -8 0 511.55 30.10 -5 -8 0 622.94 37.70 5 8 0 636.04 35.10 -5 -8 0 592.64 31.20 5 8 0 621.64 34.40 -6 8 0 373.46 20.90 6 -8 0 376.06 22.90 -6 -8 0 404.26 26.40 -6 8 0 373.56 24.50 6 -8 0 326.17 32.70 6 8 0 450.95 27.70 6 8 0 479.25 27.60 -7 8 0 80.89 6.80 7 -8 0 79.99 8.40 -7 8 0 83.89 10.30 7 8 0 108.89 11.20 -7 -8 0 98.39 9.80 7 -8 0 65.89 16.00 7 8 0 108.69 13.30 -8 -8 0 71.09 8.30 -8 -8 0 65.59 8.40 -8 8 0 67.99 6.10 8 8 0 83.29 10.00 8 8 0 75.29 11.90 8 -8 0 53.59 7.20 -8 8 0 50.99 8.90 8 -8 0 48.60 13.90 -9 8 0 288.77 20.90 9 8 0 328.77 22.70 9 -8 0 271.77 30.10 9 8 0 321.47 24.30 9 -8 0 268.67 19.60 -9 8 0 286.87 17.30 -9 -8 0 325.97 20.90 10 -8 0 594.04 47.90 10 -8 0 623.34 35.40 -10 8 0 634.94 35.90 10 8 0 592.04 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253.57 17.60 -3 6 -2 238.68 16.10 3 6 2 251.97 20.20 3 -6 -2 246.58 16.50 -3 -6 2 230.28 18.70 -3 -6 2 241.68 16.40 -4 -6 -2 2053.09 92.89 4 -6 2 1997.10 103.19 -4 -6 -2 1774.42 104.69 4 6 -2 1935.81 95.79 -4 6 2 2104.19 93.99 4 -6 2 2045.90 91.69 4 6 2 1970.00 98.29 -4 -6 2 1913.41 97.39 -4 6 -2 2035.80 92.09 4 -6 -2 2033.10 104.39 -4 6 -2 2081.69 93.99 4 6 2 1979.80 95.49 -4 -6 2 1984.30 94.19 4 -6 -2 2080.79 94.59 -5 -6 -2 451.85 23.60 5 6 -2 443.36 25.00 5 -6 2 405.06 32.70 5 -6 2 406.16 22.40 -5 6 2 433.26 24.40 5 6 -2 437.56 25.90 -5 -6 -2 409.06 29.60 5 6 -2 439.96 25.10 -5 6 -2 403.36 22.10 -5 6 -2 408.06 23.90 -5 -6 2 456.65 26.30 5 -6 -2 404.36 24.20 -5 -6 2 431.86 24.70 5 6 2 441.86 29.60 5 6 2 462.45 25.30 5 -6 -2 390.26 31.70 -6 -6 -2 699.73 35.00 6 6 -2 749.33 37.90 -6 -6 -2 718.83 40.10 6 6 -2 702.13 37.00 6 -6 2 625.84 44.50 6 -6 2 658.93 34.10 -6 6 2 669.73 35.70 6 6 -2 684.23 34.40 6 6 2 653.43 40.50 6 -6 -2 622.24 35.60 6 -6 -2 609.04 43.80 -6 6 -2 653.23 33.20 -6 -6 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143.99 14.60 -9 -2 -9 155.88 12.40 -9 2 9 174.78 11.30 9 -2 9 179.28 19.10 -9 2 9 156.78 15.30 -9 -2 9 146.59 15.40 9 -2 -9 182.58 15.50 9 2 9 139.99 21.50 -9 2 -9 171.08 12.90 9 2 9 146.79 22.70 -9 -2 9 156.48 13.50 10 -2 9 386.36 29.00 -10 2 9 360.36 20.30 -10 2 9 368.06 25.60 10 -2 9 363.16 36.60 -10 -2 -9 341.47 22.40 10 2 -9 310.67 24.90 10 -2 -9 432.26 28.60 10 -2 -9 394.16 24.10 10 2 9 313.87 31.90 10 2 9 286.87 31.40 -10 2 -9 383.76 23.00 -10 -2 9 409.06 23.90 -11 2 9 126.39 14.80 11 -2 9 109.09 17.50 11 2 -9 139.69 19.10 -11 -2 -9 122.79 11.50 -11 2 9 156.08 12.50 11 -2 9 97.59 21.90 11 2 9 122.59 24.50 -11 -2 9 106.89 14.30 11 2 9 154.18 22.90 -11 -2 9 125.29 12.50 11 -2 -9 124.59 14.90 -11 2 -9 126.69 11.50 -12 2 9 220.28 13.50 12 2 -9 186.38 18.40 12 -2 9 231.68 24.20 -12 -2 -9 173.58 14.90 -12 2 9 193.88 18.50 12 -2 9 181.58 28.40 -12 2 -9 186.88 15.10 -12 -2 9 178.98 15.50 -12 -2 9 152.68 17.40 12 -2 -9 181.58 18.30 12 2 9 169.38 26.10 -13 2 9 333.87 26.90 13 2 -9 382.36 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463.35 32.80 2 3 9 495.05 24.60 2 3 9 492.75 24.90 2 -3 -9 461.95 34.30 -2 -3 9 522.75 32.60 -2 3 -9 501.05 26.40 -2 3 -9 502.75 27.30 -3 3 9 910.41 44.90 -3 -3 -9 969.90 43.60 3 -3 9 905.51 49.50 3 3 -9 922.41 45.40 3 3 -9 989.00 47.30 -3 -3 -9 959.50 54.79 3 -3 9 895.11 53.89 -3 3 -9 900.41 43.60 -3 3 -9 856.61 44.80 3 3 9 755.62 54.09 -3 -3 9 967.30 49.70 3 -3 -9 846.02 50.49 -3 -3 9 838.32 48.30 3 -3 -9 861.11 53.09 4 -3 9 171.68 18.20 4 3 -9 197.08 14.30 -4 -3 -9 195.58 18.80 4 -3 9 150.98 21.50 4 3 -9 176.48 13.50 -4 -3 -9 192.48 11.40 -4 3 9 161.08 12.80 -4 -3 9 163.78 16.30 4 3 9 156.38 24.00 -4 3 -9 165.38 11.90 4 -3 -9 137.29 16.10 -4 3 -9 168.78 10.70 -4 -3 9 173.88 17.00 4 -3 -9 163.88 15.60 5 -3 9 906.61 57.19 5 3 -9 958.70 49.90 -5 3 9 943.71 47.90 -5 -3 -9 968.40 46.00 -5 -3 -9 930.31 55.89 5 3 -9 943.31 49.00 5 -3 9 933.01 51.39 5 -3 -9 891.81 54.39 -5 -3 9 924.41 50.49 -5 3 -9 968.20 53.59 5 -3 -9 932.11 62.69 5 3 9 914.01 60.39 6 -3 9 1219.68 63.19 -6 3 9 1268.27 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4 -9 1868.61 90.29 -4 -4 -9 1849.81 85.89 4 -4 9 1821.42 89.79 -4 -4 -9 1771.12 97.89 -4 4 -9 1958.60 86.89 -4 -4 9 1847.12 91.89 -4 -4 9 1978.40 92.49 4 -4 -9 1795.72 94.09 -4 4 -9 1834.22 87.69 4 4 9 1772.02 100.59 4 -4 -9 1810.92 97.99 -5 -4 -9 255.77 15.70 5 -4 9 271.67 20.40 -5 4 9 271.97 18.40 5 -4 9 243.08 27.20 -5 -4 -9 260.47 23.90 5 4 -9 238.18 20.70 5 4 -9 254.57 18.10 5 4 9 248.88 30.40 5 -4 -9 273.57 21.40 -5 4 -9 309.27 16.50 -5 -4 9 262.17 21.30 -5 -4 9 267.17 22.10 -5 4 -9 280.57 17.30 5 -4 -9 289.97 24.60 6 4 -9 1114.99 62.59 -6 4 9 1276.17 63.09 6 4 -9 1162.88 64.49 -6 -4 -9 1142.59 81.39 6 -4 9 1211.58 64.09 6 -4 9 1228.48 73.99 -6 4 -9 1352.06 62.19 6 -4 -9 1331.27 68.39 6 4 9 1243.88 76.39 -6 4 -9 1408.96 60.69 -6 -4 9 1304.87 63.89 7 4 -9 103.09 15.10 -7 -4 -9 106.29 14.10 -7 4 9 116.59 11.80 7 -4 9 109.09 22.10 -7 -4 -9 109.99 9.00 7 -4 9 118.59 13.80 7 4 -9 93.19 11.10 7 -4 -9 97.79 11.00 -7 -4 9 92.69 12.30 -7 4 -9 110.49 8.70 -7 4 -9 102.39 9.50 7 4 9 91.39 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13.90 -8 -5 -10 170.38 19.60 8 5 -10 153.18 15.00 -8 -5 -10 141.19 11.40 8 -5 10 128.99 14.40 8 -5 10 116.89 25.20 8 5 10 152.78 28.10 -8 5 -10 135.79 12.10 8 -5 -10 126.09 15.20 -8 -5 10 140.19 15.30 9 5 -10 473.15 30.70 9 5 -10 518.55 38.70 9 -5 10 473.35 45.10 9 -5 10 497.15 31.20 -9 5 10 508.45 34.10 -9 -5 -10 495.95 37.20 -9 -5 -10 489.75 27.80 -9 -5 10 476.85 31.70 9 -5 -10 441.06 35.50 9 -5 -10 456.55 45.70 -9 5 -10 438.16 29.10 9 5 10 459.15 56.89 -10 -5 -10 154.98 19.30 -10 5 10 141.49 16.10 -10 -5 -10 181.98 13.90 10 -5 10 187.08 17.30 10 5 -10 173.08 17.40 10 -5 10 148.19 35.50 10 5 -10 171.58 15.80 10 -5 -10 159.78 18.20 -10 5 -10 151.58 13.70 10 5 10 176.38 28.90 10 -5 -10 156.88 18.90 -10 -5 10 168.08 17.30 -11 -5 -10 58.89 7.90 11 5 -10 66.29 9.70 11 5 -10 56.39 9.70 -11 5 10 44.20 9.80 11 -5 10 45.90 18.80 -11 5 -10 52.59 8.60 -11 -5 10 66.29 12.20 11 5 10 50.49 16.60 11 -5 -10 59.39 11.40 -12 5 10 73.89 13.20 -12 -5 -10 80.19 9.60 12 5 -10 121.39 13.90 -12 5 -10 89.19 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74.89 20.00 10 4 12 83.69 24.80 -10 4 -12 79.39 9.70 10 -4 -12 81.39 13.80 -11 -4 -12 210.88 16.70 -11 4 12 224.58 20.80 11 -4 12 259.07 36.40 11 4 -12 219.28 20.50 11 4 12 183.88 28.90 11 4 12 200.68 31.90 -11 4 -12 248.58 18.30 11 -4 -12 251.37 24.30 -11 -4 12 189.48 20.40 -11 -4 12 242.28 20.10 -12 4 12 200.68 24.70 12 -4 12 191.38 33.90 -12 -4 -12 210.58 19.80 12 4 12 285.47 47.90 -12 -4 12 274.37 20.50 12 -4 -12 213.28 28.30 12 4 12 227.38 33.30 -12 4 -12 187.88 23.60 -12 -4 12 189.88 25.40 13 -4 -12 134.59 16.50 14 -4 12 250.27 35.10 -14 -4 12 186.08 18.20 0 -5 12 1931.71 107.29 0 -5 -12 1977.30 110.99 0 5 -12 2013.20 96.79 0 5 12 2127.39 107.29 0 -5 12 2127.09 98.49 0 5 12 2009.80 94.89 1 5 -12 359.46 21.80 -1 5 12 327.37 20.30 -1 5 12 316.17 27.70 1 -5 12 330.47 32.40 -1 -5 -12 348.77 31.30 1 5 -12 348.47 22.50 -1 -5 -12 355.96 19.00 1 -5 12 318.87 23.40 -1 5 -12 351.56 21.50 -1 -5 12 373.16 23.40 -1 -5 12 335.47 30.80 1 5 12 379.76 31.60 1 5 12 355.66 19.50 1 -5 -12 326.07 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-6 -1 20 9.20 6.40 -6 1 -20 21.10 6.40 -7 1 20 176.78 18.80 -7 -1 20 150.88 20.40 0 -2 20 32.90 16.00 0 2 -20 32.70 7.10 0 2 20 13.90 13.70 0 -2 -20 39.80 17.50 -1 2 20 16.20 12.50 1 -2 20 -10.80 13.00 1 -2 20 8.00 19.80 1 2 -20 8.50 4.30 -1 -2 -20 20.50 11.00 -1 -2 -20 8.90 5.60 -1 2 -20 7.30 4.30 -1 -2 20 16.90 14.20 1 -2 -20 6.40 6.40 1 2 20 15.10 16.50 -1 -2 20 8.30 12.30 -2 -2 -20 170.98 23.30 2 -2 20 155.18 29.10 -2 -2 -20 161.58 14.10 -2 2 20 172.28 26.90 2 -2 20 190.58 31.30 -2 -2 20 151.78 22.90 2 -2 -20 170.68 21.30 -2 2 -20 189.38 15.10 -2 -2 20 142.69 17.90 -2 -2 20 193.08 28.40 2 2 20 149.19 31.70 -3 2 20 15.40 15.10 -3 -2 -20 52.09 17.00 3 -2 20 38.50 18.90 3 -2 20 23.90 17.80 3 -2 -20 33.20 11.50 -3 -2 20 30.30 9.70 -3 2 -20 29.60 6.50 -3 -2 20 41.00 10.30 -3 -2 20 46.10 16.10 -3 -2 20 19.40 11.20 3 2 20 25.00 25.60 -4 2 20 425.46 38.50 -4 2 20 405.16 35.20 4 -2 20 507.95 45.30 -4 -2 -20 502.45 29.60 -4 -2 -20 502.05 43.60 4 -2 20 551.74 51.39 -4 -2 20 426.36 30.60 -4 2 -20 532.25 36.00 -4 -2 20 529.15 33.80 4 -2 -20 495.45 39.70 -4 -2 20 497.45 44.10 4 2 20 496.45 55.69 -4 -2 20 417.36 36.70 -5 2 20 70.89 17.50 5 -2 20 101.19 21.30 -5 -2 -20 58.59 10.10 -5 2 20 60.59 10.50 -5 -2 20 106.19 21.80 5 -2 -20 94.99 15.00 5 2 20 57.59 25.20 -5 -2 20 67.29 11.20 -5 -2 20 39.80 14.00 -5 2 -20 61.09 10.60 -6 2 20 21.10 8.00 -6 -2 -20 45.20 8.60 -6 2 -20 29.80 9.80 6 2 20 28.10 20.40 -6 -2 20 19.00 10.20 -6 -2 20 30.00 8.70 -7 2 20 49.40 14.60 -7 -2 20 19.90 12.20 0 -3 20 13.60 13.50 0 -3 20 39.40 20.50 0 -3 -20 37.50 13.50 0 3 20 39.20 27.10 0 3 -20 35.10 6.60 1 -3 20 28.50 16.00 -1 -3 -20 62.29 17.00 1 3 -20 49.10 8.20 1 -3 20 66.79 21.80 -1 -3 20 35.80 14.50 1 -3 -20 55.19 21.00 -1 3 -20 50.59 8.30 1 3 20 54.89 32.80 -1 -3 20 45.40 18.60 -2 -3 -20 71.09 14.00 -2 -3 -20 65.59 18.40 2 -3 20 54.59 21.60 2 -3 20 92.89 24.90 -2 3 20 66.79 18.70 -2 3 -20 68.49 9.70 2 3 20 41.80 32.10 -2 -3 20 55.39 15.80 -2 -3 20 68.29 13.70 -2 -3 20 80.39 21.80 2 -3 -20 77.29 24.10 3 -3 20 566.34 52.99 -3 -3 -20 575.44 47.70 -3 -3 -20 609.34 33.00 -3 3 20 577.34 45.80 -3 -3 20 550.34 38.00 -3 -3 20 597.54 48.70 -3 -3 20 485.55 39.70 3 -3 -20 633.04 56.99 -3 -3 20 486.05 34.30 3 3 20 558.44 55.49 -4 3 20 50.59 15.20 4 -3 20 67.49 23.10 -4 -3 -20 78.89 20.20 -4 -3 20 105.19 23.00 -4 -3 20 53.49 10.10 4 -3 -20 65.29 21.60 -4 -3 20 65.09 12.70 4 3 20 35.80 21.80 -4 3 -20 51.39 9.10 -4 -3 20 50.89 14.30 -5 3 20 292.47 22.90 -5 -3 -20 313.77 22.30 -5 3 20 275.87 33.80 -5 -3 20 353.46 26.80 5 -3 -20 336.07 38.40 -5 -3 20 306.77 27.90 -5 3 -20 342.87 23.10 5 3 20 265.67 45.50 -5 -3 20 272.37 27.60 -6 -3 -20 73.29 10.80 -6 3 20 41.40 11.00 -6 -3 20 58.09 12.70 6 -3 -20 79.89 16.80 -7 -3 20 -8.80 8.30 0 -4 -20 109.79 19.20 0 4 20 81.19 22.20 0 -4 20 87.59 30.10 0 4 -20 99.69 11.20 -1 4 20 10.60 12.20 1 -4 20 39.30 17.80 1 4 -20 21.10 6.00 -1 -4 -20 16.30 9.00 -1 4 -20 21.00 6.70 1 -4 -20 23.00 10.10 1 4 20 15.50 15.90 -1 -4 20 28.60 16.50 -2 4 20 4.70 11.90 -2 -4 -20 14.70 8.10 2 -4 20 28.80 17.50 -2 -4 20 7.90 7.90 -2 4 -20 9.80 6.70 -2 -4 20 14.40 14.30 2 4 20 -7.90 15.40 -3 4 20 7.50 12.40 -3 -4 -20 11.30 7.30 3 -4 20 13.70 16.30 -3 -4 20 5.90 5.90 -3 4 -20 -0.80 3.80 -3 -4 20 5.60 11.70 3 4 20 -15.60 16.20 -3 -4 20 -5.60 5.90 3 -4 -20 12.10 7.50 -4 4 20 110.19 23.50 -4 4 -20 146.89 14.10 4 -4 -20 149.79 20.50 4 4 20 96.89 30.50 -4 -4 20 131.29 21.80 -4 -4 20 116.69 22.80 -5 -4 -20 82.59 12.80 -5 4 20 67.39 14.10 -5 -4 20 121.09 23.50 -5 -4 20 70.69 11.90 -6 -4 -20 24.20 8.30 -6 -4 20 32.10 10.10 -6 -4 20 6.20 8.50 6 -4 -20 29.30 10.70 0 -5 20 52.19 18.40 0 5 -20 29.60 7.00 0 -5 -20 24.10 11.40 0 5 20 25.60 16.80 1 -5 20 491.15 48.60 -1 -5 -20 514.65 45.40 -1 5 20 500.25 46.70 1 5 -20 506.75 33.80 -1 5 -20 508.05 31.10 -1 -5 20 522.05 56.79 1 -5 -20 454.35 42.30 1 5 20 474.75 48.50 -2 5 20 58.59 18.30 -2 -5 -20 76.29 19.60 -2 -5 20 76.39 25.60 -2 5 -20 46.60 8.90 -2 -5 20 50.79 12.60 2 5 20 56.39 23.80 2 -5 -20 73.79 19.50 3 -5 20 92.39 32.60 -3 5 20 40.00 17.80 -3 -5 20 58.19 17.50 3 -5 -20 69.49 14.30 -3 5 -20 54.49 9.20 -3 -5 20 51.09 13.40 3 5 20 52.89 25.50 -4 -5 20 11.90 8.00 4 -5 -20 9.00 6.70 -4 -5 20 8.70 8.20 -4 -5 20 1.40 12.70 -5 -5 20 65.49 11.50 -5 -5 20 80.09 15.60 5 -5 -20 89.09 15.00 -6 5 20 77.09 12.70 -6 -5 20 86.19 17.60 6 -5 -20 99.99 16.80 0 -6 20 578.74 52.09 0 -6 -20 551.94 54.49 0 6 -20 540.85 33.20 1 -6 20 24.70 16.20 -1 6 -20 39.00 8.00 -1 -6 20 51.99 20.30 -1 -6 20 25.90 10.60 2 -6 20 191.58 37.90 2 -6 -20 209.28 26.40 -2 -6 20 156.58 20.10 -2 -6 20 204.08 28.70 -2 6 -20 153.78 15.30 -3 -6 20 21.00 7.00 -3 -6 20 29.10 11.00 -3 -6 20 60.09 28.90 4 -6 -20 42.30 15.10 -4 -6 20 22.60 12.10 -5 -6 20 8.80 6.90 0 -7 20 22.60 14.70 -1 -7 20 24.50 15.60 -2 -7 20 134.79 25.30 -3 -7 20 278.37 31.80 -4 -7 20 -4.10 5.40 -2 -8 20 422.76 41.40 3 8 -20 19.90 8.30 0 0 21 -8.40 12.90 0 0 -21 -4.30 3.40 -1 0 21 -5.40 12.10 1 0 21 30.70 17.60 -2 0 21 52.09 15.90 -2 0 21 80.19 21.50 -2 0 -21 85.89 11.00 3 0 21 -6.00 17.80 -3 0 21 22.50 14.80 -3 0 21 9.20 11.70 -4 0 21 -12.90 9.80 -4 0 -21 0.40 4.90 5 0 21 2.30 16.10 -5 0 -21 -0.40 7.30 -5 0 21 -17.50 11.20 0 1 21 41.20 18.00 0 -1 21 24.80 16.70 0 -1 21 63.89 20.60 0 -1 -21 70.69 14.80 0 1 -21 56.39 9.90 0 1 21 76.29 22.40 1 1 -21 185.38 20.40 -1 -1 -21 194.38 15.20 -1 1 21 162.78 27.90 1 -1 21 183.28 30.80 1 -1 21 155.88 29.00 -1 -1 21 187.58 29.80 1 1 21 185.48 30.10 -1 -1 21 131.79 25.00 1 -1 -21 160.38 22.00 -1 1 -21 198.28 15.20 1 1 21 158.28 30.70 -2 1 21 87.39 19.50 2 -1 21 53.09 22.20 -2 -1 21 112.49 25.10 2 1 21 89.99 25.00 -2 -1 21 78.09 27.90 2 -1 -21 122.89 18.50 3 -1 21 192.58 52.49 -3 -1 -21 183.88 15.90 -3 1 21 150.68 24.50 3 1 21 146.69 30.90 -3 -1 21 167.68 27.30 3 -1 -21 170.88 21.90 -3 1 -21 171.28 15.00 -3 -1 21 114.29 22.20 -4 1 21 23.20 16.50 -4 1 21 40.20 16.00 4 -1 21 -2.50 17.50 -4 -1 -21 23.00 6.50 4 1 21 -1.50 18.50 -4 1 -21 33.50 8.20 4 -1 -21 28.30 10.30 -4 -1 21 36.10 17.70 -4 -1 21 16.90 12.20 -5 -1 -21 174.88 16.30 5 -1 21 159.78 31.50 -5 1 21 190.68 27.90 -5 -1 21 160.98 26.20 0 2 -21 46.60 8.50 0 -2 21 60.39 20.00 0 2 21 41.30 17.00 0 -2 -21 71.69 14.40 0 -2 21 29.80 15.10 1 2 -21 118.19 12.20 -1 -2 -21 117.99 24.40 -1 2 21 138.39 26.20 1 -2 21 111.49 23.90 1 -2 21 118.79 27.20 1 2 21 117.09 25.60 -1 -2 21 135.69 26.70 1 -2 -21 145.49 20.30 -1 -2 21 97.89 20.40 2 -2 21 162.48 30.20 -2 2 21 161.08 27.60 -2 2 -21 195.18 16.20 2 -2 -21 222.38 25.50 -2 -2 21 154.38 25.40 2 2 21 179.48 34.70 -2 -2 21 163.68 19.60 -2 -2 21 190.28 30.40 -3 2 21 33.60 15.20 3 -2 -21 45.10 12.40 -3 -2 21 41.10 18.90 3 2 21 0.90 18.40 -3 2 -21 32.40 7.40 -4 -2 -21 72.39 15.70 -4 -2 21 77.79 21.20 -4 2 -21 79.69 12.50 -4 -2 21 56.19 15.60 -5 -2 -21 34.90 9.10 5 -2 -21 38.50 12.60 -5 -2 21 32.00 13.00 0 -3 -21 26.10 15.20 0 3 21 -7.60 12.50 0 -3 21 23.10 15.40 0 3 -21 12.60 5.50 -1 3 21 38.20 15.70 1 3 -21 45.70 9.40 1 -3 21 51.39 25.30 -1 -3 21 63.09 20.60 -1 -3 21 48.40 12.70 -1 3 -21 55.89 9.20 1 3 21 37.20 18.70 1 -3 -21 74.59 19.40 -2 3 21 15.10 18.90 -2 3 -21 28.80 6.50 2 3 21 4.50 19.30 2 -3 -21 51.79 15.30 -2 -3 21 36.20 18.00 -2 -3 21 21.80 13.20 -3 3 -21 51.09 8.70 -3 -3 21 54.79 19.50 -3 -3 21 36.20 12.20 3 -3 -21 49.80 13.80 4 -3 -21 61.69 16.40 -4 -3 21 56.79 20.10 5 -3 -21 131.69 26.10 -5 -3 21 118.09 16.40 0 4 -21 52.49 9.00 0 -4 21 90.29 27.70 -1 4 -21 75.29 10.60 -1 -4 21 127.69 26.30 -1 -4 21 81.59 14.80 -2 -4 21 263.87 25.50 -2 4 -21 264.37 23.30 -2 -4 21 314.87 36.40 -3 -4 21 152.98 27.20 -3 -4 21 129.09 18.20 -4 -4 21 162.18 19.60 -1 -5 21 120.29 27.30 -1 -5 21 124.89 37.50 -2 -5 21 60.59 19.10 -3 -5 21 152.68 26.60 1 0 22 217.58 39.90 -2 0 -22 93.39 14.90 -3 0 -22 16.00 9.70 0 -1 22 205.88 32.60 -1 1 -22 23.60 8.10 2 -1 22 -8.40 19.20 -2 1 -22 25.00 7.80 -2 -1 22 2.70 17.40 -1 2 -22 -1.20 5.60 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 66764 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 0.23979(11) 0.18754(9) 0.69756(8) 0.0092(3) Uani 1 1 d . . . . . I1 I 0.11440(10) 0.01616(8) 0.59858(8) 0.0191(3) Uani 1 1 d . . . . . N1 N 0.1882(11) 0.2990(11) 0.5765(9) 0.010(2) Uani 1 1 d . U . . . H1 H 0.0930 0.3008 0.5727 0.013 Uiso 1 1 calc R U . . . O1 O 0.3904(10) 0.1654(9) 0.5898(9) 0.021(2) Uani 1 1 d . . . . . O2 O 0.4245(12) 0.1631(12) 0.4239(10) 0.029(3) Uani 1 1 d . U . . . O3 O 0.0918(14) 0.5037(14) 0.4544(12) 0.051(4) Uani 1 1 d . U . . . H3 H 0.0484 0.4503 0.4302 0.076 Uiso 1 1 calc DR U . . . C1 C 0.3586(14) 0.1897(15) 0.4976(12) 0.018(3) Uani 1 1 d . U . . . C2 C 0.2356(15) 0.2550(13) 0.4799(11) 0.014(3) Uani 1 1 d . U . . . H2 H 0.1702 0.2044 0.4485 0.017 Uiso 1 1 calc R U . . . C3 C 0.2586(19) 0.3612(15) 0.4116(13) 0.027(3) Uani 1 1 d . U . . . H3A H 0.3493 0.3660 0.3912 0.033 Uiso 1 1 calc R U . . . H3B H 0.2052 0.3571 0.3500 0.033 Uiso 1 1 calc R U . . . C4 C 0.2214(17) 0.4637(17) 0.4753(14) 0.028(3) Uani 1 1 d . U . . . H4 H 0.2838 0.5267 0.4641 0.033 Uiso 1 1 calc R U . . . C5 C 0.2340(16) 0.4189(13) 0.5829(12) 0.020(3) Uani 1 1 d . U . . . H5A H 0.3238 0.4219 0.6059 0.024 Uiso 1 1 calc R U . . . H5B H 0.1806 0.4635 0.6301 0.024 Uiso 1 1 calc R U . . . C11 C 0.1036(17) 0.1924(16) 0.8257(12) 0.022(3) Uani 1 1 d . U . . . C12 C 0.1923(17) 0.0987(15) 0.8368(13) 0.022(3) Uani 1 1 d . U . . . H12 H 0.1576 0.0199 0.8311 0.026 Uiso 1 1 calc R U . . . C13 C 0.3251(17) 0.1123(14) 0.8345(12) 0.018(3) Uani 1 1 d . U . . . H13 H 0.3811 0.0440 0.8282 0.022 Uiso 1 1 calc R U . . . C14 C 0.3771(16) 0.2209(12) 0.8186(11) 0.015(3) Uani 1 1 d . U . . . C15 C 0.2959(13) 0.3159(13) 0.8099(11) 0.013(3) Uani 1 1 d . U . . . H15 H 0.3320 0.3898 0.7863 0.015 Uiso 1 1 calc R U . . . C16 C 0.1590(13) 0.3001(13) 0.8101(11) 0.012(3) Uani 1 1 d . U . . . H16 H 0.1033 0.3640 0.7873 0.014 Uiso 1 1 calc R U . . . C17 C -0.0348(17) 0.1779(18) 0.8234(13) 0.029(4) Uani 1 1 d . U . . . H17A H -0.0559 0.0981 0.8356 0.034 Uiso 1 1 calc R U . . . H17B H -0.0739 0.2251 0.8759 0.034 Uiso 1 1 calc R U . . . H17C H -0.0675 0.2008 0.7571 0.034 Uiso 1 1 calc R U . . . C18 C 0.5226(16) 0.2334(15) 0.8107(13) 0.020(3) Uani 1 1 d . U . . . H18 H 0.5544 0.1660 0.7723 0.024 Uiso 1 1 calc R U . . . C19 C 0.5690(16) 0.3370(15) 0.7553(12) 0.020(3) Uani 1 1 d . U . . . H19A H 0.5601 0.4037 0.7990 0.030 Uiso 1 1 calc R U . . . H19B H 0.5182 0.3478 0.6939 0.030 Uiso 1 1 calc R U . . . H19C H 0.6590 0.3271 0.7371 0.030 Uiso 1 1 calc R U . . . C20 C 0.5803(18) 0.2260(16) 0.9167(13) 0.026(4) Uani 1 1 d . U . . . H20A H 0.6735 0.2225 0.9116 0.039 Uiso 1 1 calc R U . . . H20B H 0.5487 0.1577 0.9506 0.039 Uiso 1 1 calc R U . . . H20C H 0.5557 0.2932 0.9557 0.039 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 0.0103(5) 0.0086(5) 0.0087(5) -0.0007(4) -0.0007(5) 0.0001(4) I1 0.0256(5) 0.0123(4) 0.0195(5) -0.0046(4) -0.0048(5) -0.0038(4) N1 0.010(3) 0.011(3) 0.010(3) 0.001(2) 0.001(2) 0.001(2) O1 0.011(5) 0.030(6) 0.021(6) -0.012(5) 0.001(5) 0.009(5) O2 0.023(5) 0.038(5) 0.028(5) -0.012(4) 0.003(4) -0.007(4) O3 0.044(6) 0.050(6) 0.058(6) 0.016(5) 0.000(4) 0.002(5) C1 0.016(4) 0.021(4) 0.018(4) -0.003(3) 0.003(3) 0.000(3) C2 0.013(4) 0.017(4) 0.012(4) 0.001(3) -0.005(3) -0.003(3) C3 0.025(7) 0.037(7) 0.020(6) 0.007(6) -0.008(7) -0.007(6) C4 0.017(7) 0.034(8) 0.032(7) 0.013(7) 0.000(6) -0.011(6) C5 0.019(7) 0.020(7) 0.021(7) 0.008(6) 0.002(7) -0.004(6) C11 0.022(6) 0.028(6) 0.014(6) -0.003(5) 0.003(5) -0.008(6) C12 0.025(7) 0.022(7) 0.018(6) 0.004(6) -0.004(6) -0.011(6) C13 0.020(4) 0.017(4) 0.017(4) -0.001(3) -0.002(3) -0.002(3) C14 0.016(6) 0.017(5) 0.014(5) -0.005(5) -0.006(5) 0.004(5) C15 0.013(4) 0.012(4) 0.013(4) -0.001(3) 0.002(3) -0.002(3) C16 0.010(4) 0.013(4) 0.012(4) -0.002(3) -0.001(3) 0.000(3) C17 0.027(6) 0.038(7) 0.021(6) -0.004(6) 0.005(5) -0.008(6) C18 0.020(7) 0.028(7) 0.013(6) 0.000(6) -0.001(6) 0.009(6) C19 0.016(7) 0.030(9) 0.014(7) 0.004(7) -0.002(6) -0.001(7) C20 0.031(7) 0.030(6) 0.018(6) 0.004(5) -0.005(5) 0.001(5) 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' I I -0.4742 1.8119 '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 N1 Ru1 O1 76.2(4) . . ? N1 Ru1 C16 92.4(5) . . ? O1 Ru1 C16 145.1(5) . . ? N1 Ru1 C12 150.6(6) . . ? O1 Ru1 C12 132.3(6) . . ? C16 Ru1 C12 67.9(6) . . ? N1 Ru1 C14 127.1(5) . . ? O1 Ru1 C14 91.5(5) . . ? C16 Ru1 C14 69.1(5) . . ? C12 Ru1 C14 67.5(6) . . ? N1 Ru1 C15 98.7(5) . . ? O1 Ru1 C15 109.7(5) . . ? C16 Ru1 C15 38.7(5) . . ? C12 Ru1 C15 79.6(6) . . ? C14 Ru1 C15 37.5(5) . . ? N1 Ru1 C13 164.4(6) . . ? O1 Ru1 C13 101.5(6) . . ? C16 Ru1 C13 80.7(6) . . ? C12 Ru1 C13 37.3(6) . . ? C14 Ru1 C13 37.3(6) . . ? C15 Ru1 C13 67.2(6) . . ? N1 Ru1 C11 113.2(6) . . ? O1 Ru1 C11 170.5(6) . . ? C16 Ru1 C11 37.5(6) . . ? C12 Ru1 C11 38.5(7) . . ? C14 Ru1 C11 81.8(6) . . ? C15 Ru1 C11 68.7(6) . . ? C13 Ru1 C11 69.1(7) . . ? N1 Ru1 I1 88.5(3) . . ? O1 Ru1 I1 86.8(3) . . ? C16 Ru1 I1 126.3(4) . . ? C12 Ru1 I1 86.6(5) . . ? C14 Ru1 I1 142.8(4) . . ? C15 Ru1 I1 163.1(4) . . ? C13 Ru1 I1 106.9(4) . . ? C11 Ru1 I1 94.4(4) . . ? C2 N1 C5 106.0(12) . . ? C2 N1 Ru1 110.5(9) . . ? C5 N1 Ru1 117.1(9) . . ? C2 N1 H1 107.6 . . ? C5 N1 H1 107.6 . . ? Ru1 N1 H1 107.6 . . ? C1 O1 Ru1 114.2(9) . . ? C4 O3 H3 109.5 . . ? O2 C1 O1 122.9(15) . . ? O2 C1 C2 118.8(14) . . ? O1 C1 C2 118.4(13) . . ? N1 C2 C1 109.4(12) . . ? N1 C2 C3 105.9(13) . . ? C1 C2 C3 111.4(14) . . ? N1 C2 H2 110.0 . . ? C1 C2 H2 110.0 . . ? C3 C2 H2 110.0 . . ? C4 C3 C2 105.9(14) . . ? C4 C3 H3A 110.6 . . ? C2 C3 H3A 110.6 . . ? C4 C3 H3B 110.6 . . ? C2 C3 H3B 110.6 . . ? H3A C3 H3B 108.7 . . ? O3 C4 C3 112.8(16) . . ? O3 C4 C5 111.6(14) . . ? C3 C4 C5 102.8(15) . . ? O3 C4 H4 109.8 . . ? C3 C4 H4 109.8 . . ? C5 C4 H4 109.8 . . ? N1 C5 C4 104.3(13) . . ? N1 C5 H5A 110.9 . . ? C4 C5 H5A 110.9 . . ? N1 C5 H5B 110.9 . . ? C4 C5 H5B 110.9 . . ? H5A C5 H5B 108.9 . . ? C16 C11 C12 115.8(15) . . ? C16 C11 C17 120.7(17) . . ? C12 C11 C17 123.3(17) . . ? C16 C11 Ru1 69.3(9) . . ? C12 C11 Ru1 69.2(10) . . ? C17 C11 Ru1 128.3(12) . . ? C13 C12 C11 123.2(16) . . ? C13 C12 Ru1 72.5(11) . . ? C11 C12 Ru1 72.2(9) . . ? C13 C12 H12 117.8 . . ? C11 C12 H12 117.8 . . ? Ru1 C12 H12 117.8 . . ? C12 C13 C14 119.5(16) . . ? C12 C13 Ru1 70.2(10) . . ? C14 C13 Ru1 70.6(9) . . ? C12 C13 H13 119.5 . . ? C14 C13 H13 119.5 . . ? Ru1 C13 H13 119.5 . . ? C13 C14 C15 120.0(15) . . ? C13 C14 C18 118.8(14) . . ? C15 C14 C18 121.2(14) . . ? C13 C14 Ru1 72.1(9) . . ? C15 C14 Ru1 71.7(9) . . ? C18 C14 Ru1 128.3(11) . . ? C14 C15 C16 119.7(14) . . ? C14 C15 Ru1 70.8(9) . . ? C16 C15 Ru1 69.4(9) . . ? C14 C15 H15 119.2 . . ? C16 C15 H15 119.2 . . ? Ru1 C15 H15 119.2 . . ? C11 C16 C15 121.6(15) . . ? C11 C16 Ru1 73.2(9) . . ? C15 C16 Ru1 71.9(9) . . ? C11 C16 H16 118.8 . . ? C15 C16 H16 118.8 . . ? Ru1 C16 H16 118.8 . . ? 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 . . ? C19 C18 C20 111.4(15) . . ? C19 C18 C14 115.6(14) . . ? C20 C18 C14 108.9(14) . . ? C19 C18 H18 106.8 . . ? C20 C18 H18 106.8 . . ? C14 C18 H18 106.8 . . ? 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 N1 2.142(12) . ? Ru1 O1 2.144(11) . ? Ru1 C16 2.168(15) . ? Ru1 C12 2.178(17) . ? Ru1 C14 2.190(15) . ? Ru1 C15 2.202(15) . ? Ru1 C13 2.208(17) . ? Ru1 C11 2.218(16) . ? Ru1 I1 2.7434(15) . ? N1 C2 1.466(18) . ? N1 C5 1.495(19) . ? N1 H1 1.0000 . ? O1 C1 1.30(2) . ? O2 C1 1.24(2) . ? O3 C4 1.46(2) . ? O3 H3 0.8400 . ? C1 C2 1.52(2) . ? C2 C3 1.56(2) . ? C2 H2 1.0000 . ? C3 C4 1.52(3) . ? C3 H3A 0.9900 . ? C3 H3B 0.9900 . ? C4 C5 1.52(2) . ? C4 H4 1.0000 . ? C5 H5A 0.9900 . ? C5 H5B 0.9900 . ? C11 C16 1.41(2) . ? C11 C12 1.45(3) . ? C11 C17 1.46(2) . ? C12 C13 1.40(2) . ? C12 H12 1.0000 . ? C13 C14 1.41(2) . ? C13 H13 1.0000 . ? C14 C15 1.41(2) . ? C14 C18 1.54(2) . ? C15 C16 1.446(19) . ? C15 H15 1.0000 . ? C16 H16 1.0000 . ? C17 H17A 0.9800 . ? C17 H17B 0.9800 . ? C17 H17C 0.9800 . ? C18 C19 1.51(2) . ? C18 C20 1.53(2) . ? 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 1.82 2.799(17) 167.0 4_456 O3 H3 O1 0.84 2.16 2.961(17) 159.1 4_456 C3 H3A I1 0.99 3.11 4.002(19) 150.7 4_556 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 -166.7(13) . . . . ? Ru1 O1 C1 C2 14.1(18) . . . . ? C5 N1 C2 C1 96.8(14) . . . . ? Ru1 N1 C2 C1 -31.1(14) . . . . ? C5 N1 C2 C3 -23.4(15) . . . . ? Ru1 N1 C2 C3 -151.2(10) . . . . ? O2 C1 C2 N1 -167.6(14) . . . . ? O1 C1 C2 N1 12(2) . . . . ? O2 C1 C2 C3 -51(2) . . . . ? O1 C1 C2 C3 128.4(16) . . . . ? N1 C2 C3 C4 0.0(17) . . . . ? C1 C2 C3 C4 -118.9(15) . . . . ? C2 C3 C4 O3 -97.7(16) . . . . ? C2 C3 C4 C5 22.6(17) . . . . ? C2 N1 C5 C4 38.3(16) . . . . ? Ru1 N1 C5 C4 162.2(10) . . . . ? O3 C4 C5 N1 83.9(17) . . . . ? C3 C4 C5 N1 -37.1(16) . . . . ? C16 C11 C12 C13 1(3) . . . . ? C17 C11 C12 C13 177.1(17) . . . . ? Ru1 C11 C12 C13 54.2(17) . . . . ? C16 C11 C12 Ru1 -52.9(12) . . . . ? C17 C11 C12 Ru1 123.0(15) . . . . ? C11 C12 C13 C14 -2(3) . . . . ? Ru1 C12 C13 C14 52.5(15) . . . . ? C11 C12 C13 Ru1 -54.0(16) . . . . ? C12 C13 C14 C15 3(2) . . . . ? Ru1 C13 C14 C15 55.4(13) . . . . ? C12 C13 C14 C18 -176.7(16) . . . . ? Ru1 C13 C14 C18 -124.4(14) . . . . ? C12 C13 C14 Ru1 -52.3(15) . . . . ? C13 C14 C15 C16 -4(2) . . . . ? C18 C14 C15 C16 175.4(14) . . . . ? Ru1 C14 C15 C16 51.1(13) . . . . ? C13 C14 C15 Ru1 -55.5(13) . . . . ? C18 C14 C15 Ru1 124.2(14) . . . . ? C12 C11 C16 C15 -3(2) . . . . ? C17 C11 C16 C15 -178.6(15) . . . . ? Ru1 C11 C16 C15 -55.5(13) . . . . ? C12 C11 C16 Ru1 52.8(13) . . . . ? C17 C11 C16 Ru1 -123.1(15) . . . . ? C14 C15 C16 C11 4(2) . . . . ? Ru1 C15 C16 C11 56.1(14) . . . . ? C14 C15 C16 Ru1 -51.8(13) . . . . ? C13 C14 C18 C19 157.2(15) . . . . ? C15 C14 C18 C19 -23(2) . . . . ? Ru1 C14 C18 C19 68.0(18) . . . . ? C13 C14 C18 C20 -76.6(18) . . . . ? C15 C14 C18 C20 103.6(17) . . . . ? Ru1 C14 C18 C20 -165.8(11) . . . . ?