#------------------------------------------------------------------------------ #$Date: 2017-07-20 08:48:08 +0300 (Thu, 20 Jul 2017) $ #$Revision: 198827 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/24/21/2242107.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2242107 loop_ _publ_author_name 'Soto-Monsalve, M\'onica' 'Romero, Elkin L.' 'Zuluaga, Fabio' 'Chaur, Manuel N.' 'D'Vries, Richard F.' _publ_section_title ; (E)-5-[1-Hydroxy-3-(3,4,5-trimethoxyphenyl)allylidene]-1,3-dimethylpyrimidine-2,4,6-trione: crystal structure and Hirshfeld surface analysis ; _journal_coeditor_code HB7681 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first 1197 _journal_page_last 1201 _journal_paper_doi 10.1107/S2056989017010374 _journal_volume 73 _journal_year 2017 _chemical_formula_iupac 'C18 H20 N2 O7' _chemical_formula_moiety 'C18 H20 N2 O7' _chemical_formula_sum 'C18 H20 N2 O7' _chemical_formula_weight 376.36 _chemical_name_systematic (E)-5-[1-Hydroxy-3-(3,4,5-trimethoxyphenyl)allylidene]-1,3-dimethylpyrimidine-2,4,6-trione _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _audit_creation_method SHELXL-2014/7 _cell_angle_alpha 104.5200(10) _cell_angle_beta 98.4220(10) _cell_angle_gamma 98.9090(10) _cell_formula_units_Z 2 _cell_length_a 7.9989(3) _cell_length_b 8.0659(3) _cell_length_c 14.6533(5) _cell_measurement_reflns_used 9895 _cell_measurement_temperature 296(2) _cell_measurement_theta_max 26.42 _cell_measurement_theta_min 2.63 _cell_volume 887.04(6) _computing_cell_refinement ; SAINT (Bruker, 2012) ; _computing_data_collection ; APEX2 (Bruker, 2012) ; _computing_data_reduction ; SAINT (Bruker, 2012) ; _computing_molecular_graphics ; ORTEP-3 for Windows (Farrugia, 2012), Mercury (Macrae et al., 2008) and CrystalExplorer (McKinnon et al., 2004) ; _computing_publication_material ; WinGX (Farrugia, 2012) and OLEX2 (Dolomanov et al., 2009) ; _computing_structure_refinement ; SHELXL2014 (Sheldrick, 2015) ; _computing_structure_solution ; SHELXS2013 (Sheldrick, 2008) ; _diffrn_ambient_temperature 296(2) _diffrn_detector_area_resol_mean 7.9 _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.995 _diffrn_measurement_device_type 'Bruker APEXII CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0210 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_number 26167 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 26.462 _diffrn_reflns_theta_min 1.463 _exptl_absorpt_coefficient_mu 0.110 _exptl_absorpt_correction_T_max 0.7454 _exptl_absorpt_correction_T_min 0.7144 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; (SADABS; Bruker, 2015) ; _exptl_crystal_colour 'light yellow' _exptl_crystal_density_diffrn 1.409 _exptl_crystal_description needle _exptl_crystal_F_000 396 _exptl_crystal_size_max 1.071 _exptl_crystal_size_mid 0.330 _exptl_crystal_size_min 0.282 _refine_diff_density_max 0.264 _refine_diff_density_min -0.215 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.043 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 250 _refine_ls_number_reflns 3626 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.043 _refine_ls_R_factor_all 0.0470 _refine_ls_R_factor_gt 0.0425 _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^)+(0.0676P)^2^+0.2330P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1250 _refine_ls_wR_factor_ref 0.1301 _reflns_number_gt 3176 _reflns_number_total 3626 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file hb7681sup1.cif _cod_data_source_block I _cod_database_code 2242107 _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 0.892 _shelx_estimated_absorpt_t_max 0.970 _shelx_hkl_file ; -1 0 0 7366.66 177.98 -1 0 0 7397.86 177.38 -1 0 0 7138.19 178.78 -1 0 0 6846.81 177.68 1 0 0 6844.22 175.58 1 0 0 7196.78 178.28 1 0 0 7536.85 177.58 1 0 0 7021.10 177.08 1 0 0 7127.69 175.68 -2 0 0 1773.52 43.90 -2 0 0 1826.22 43.90 -2 0 0 1821.82 43.40 -2 0 0 1885.01 43.70 -2 0 0 1701.93 43.60 -2 0 0 1636.44 43.60 -2 0 0 1837.92 43.90 2 0 0 1903.21 43.60 2 0 0 1828.72 43.90 2 0 0 1756.62 43.60 2 0 0 1860.41 43.60 2 0 0 1891.91 54.29 -3 0 0 1167.28 28.30 -3 0 0 1164.78 28.80 -3 0 0 1149.98 29.10 -3 0 0 1159.28 28.90 -3 0 0 1179.48 28.60 -3 0 0 1190.08 28.80 3 0 0 1211.68 28.70 3 0 0 1201.48 28.90 3 0 0 1203.38 28.80 3 0 0 1216.38 28.90 3 0 0 1163.08 28.40 3 0 0 1174.88 28.90 3 0 0 1120.59 28.00 -4 0 0 1300.07 34.90 -4 0 0 1325.47 32.10 -4 0 0 1319.27 31.70 -4 0 0 1349.36 31.60 -4 0 0 1317.57 32.80 -4 0 0 1312.47 31.50 -4 0 0 1359.76 32.30 4 0 0 1364.76 31.50 4 0 0 1301.87 32.00 4 0 0 1269.57 31.40 4 0 0 1312.77 31.80 4 0 0 1295.37 31.80 4 0 0 1285.77 31.90 4 0 0 1363.66 32.20 -5 0 0 22.40 1.10 -5 0 0 20.70 1.00 -5 0 0 21.80 1.00 -5 0 0 23.20 1.10 5 0 0 22.90 1.00 5 0 0 23.50 1.10 5 0 0 22.70 0.90 5 0 0 22.50 0.90 5 0 0 23.10 1.00 5 0 0 22.40 0.80 -6 0 0 18.10 1.10 -6 0 0 16.80 1.00 -6 0 0 17.00 0.90 -6 0 0 20.30 1.10 6 0 0 18.90 0.90 6 0 0 20.00 1.10 6 0 0 16.80 1.00 6 0 0 16.60 0.90 6 0 0 18.00 0.70 -7 0 0 13.90 0.90 -7 0 0 15.50 1.10 -7 0 0 15.20 1.10 -7 0 0 12.20 1.00 7 0 0 16.30 1.10 7 0 0 13.80 0.90 7 0 0 14.00 0.90 7 0 0 13.30 1.00 -8 0 0 97.19 3.30 -8 0 0 97.29 3.30 -8 0 0 96.99 3.10 -8 0 0 95.89 3.30 8 0 0 99.59 3.40 8 0 0 95.59 3.10 8 0 0 93.19 3.10 8 0 0 85.29 3.90 -9 0 0 2.90 0.60 -9 0 0 3.30 0.70 9 -1 0 7.90 0.90 9 -1 0 10.20 1.00 9 -1 0 9.20 1.10 -9 1 0 9.40 1.10 -9 1 0 9.10 1.00 -9 1 0 9.00 0.90 -9 1 0 9.90 1.10 8 -1 0 46.20 1.90 8 -1 0 47.00 1.90 8 -1 0 50.79 2.20 -8 1 0 51.39 2.10 -8 1 0 44.90 2.10 -8 1 0 47.50 2.10 7 -1 0 89.09 2.80 7 -1 0 83.79 2.90 7 -1 0 84.99 2.80 7 -1 0 83.59 2.70 -7 1 0 88.99 2.90 -7 1 0 86.49 2.90 -7 1 0 84.49 2.80 6 -1 0 415.56 9.80 6 -1 0 430.16 10.50 6 -1 0 408.86 10.30 6 -1 0 423.96 10.40 6 -1 0 412.46 10.30 -6 1 0 406.26 10.40 -6 1 0 408.66 10.50 -6 1 0 394.96 10.40 -6 1 0 406.16 10.30 -6 1 0 409.86 10.20 5 -1 0 69.29 2.30 5 -1 0 69.59 2.20 5 -1 0 70.19 1.80 5 -1 0 73.09 2.20 5 -1 0 69.99 2.10 -5 1 0 71.09 2.30 -5 1 0 71.29 2.20 -5 1 0 71.69 2.20 -5 1 0 73.19 2.30 -5 1 0 71.59 2.20 4 -1 0 1029.00 24.80 4 -1 0 1086.89 24.80 4 -1 0 1034.50 24.90 4 -1 0 1072.59 25.60 4 -1 0 1018.00 25.50 -4 1 0 1029.60 24.80 -4 1 0 1005.90 24.70 -4 1 0 1031.50 34.50 -4 1 0 996.50 24.80 -4 1 0 1035.40 24.90 -4 1 0 1058.99 24.80 3 -1 0 128.89 3.30 3 -1 0 129.39 3.30 3 -1 0 133.29 3.30 3 -1 0 126.29 3.40 3 -1 0 126.99 3.30 -3 1 0 133.59 3.30 -3 1 0 130.39 3.30 -3 1 0 120.79 3.30 -3 1 0 128.79 3.40 -3 1 0 126.39 3.30 -3 1 0 125.69 3.30 -3 1 0 126.59 3.30 2 -1 0 492.45 12.20 2 -1 0 483.95 12.20 2 -1 0 515.45 12.10 2 -1 0 492.95 12.50 2 -1 0 514.55 12.30 -2 1 0 510.45 12.30 -2 1 0 528.25 12.40 -2 1 0 514.85 12.40 -2 1 0 494.45 12.10 -2 1 0 493.75 12.10 -2 1 0 536.45 12.30 1 -1 0 176.58 4.70 1 -1 0 189.88 4.60 1 -1 0 190.28 4.60 1 -1 0 194.28 4.60 1 -1 0 191.18 4.70 1 -1 0 189.78 4.70 1 -1 0 194.98 4.60 -1 1 0 196.78 4.60 -1 1 0 198.18 4.60 -1 1 0 192.28 4.60 -1 1 0 194.98 4.80 -1 1 0 197.68 4.60 -1 1 0 186.18 4.60 -1 1 0 192.98 4.60 0 -1 0 132.09 3.10 0 -1 0 120.69 3.20 0 -1 0 128.79 3.10 0 -1 0 130.49 3.10 0 -1 0 125.89 3.20 0 -1 0 128.89 3.10 0 -1 0 118.19 3.20 0 1 0 127.09 3.20 0 1 0 133.49 3.10 0 1 0 133.89 3.10 0 1 0 134.69 3.10 0 1 0 132.19 3.10 -1 -1 0 505.05 11.80 -1 -1 0 483.95 11.80 -1 -1 0 496.55 11.90 -1 -1 0 499.55 11.90 -1 -1 0 481.85 11.90 -1 -1 0 481.95 11.90 1 1 0 468.45 11.50 1 1 0 483.05 11.80 1 1 0 468.45 11.70 1 1 0 460.85 11.60 1 1 0 494.55 12.20 1 1 0 504.75 11.60 1 1 0 463.45 11.50 -2 -1 0 398.16 11.00 -2 -1 0 473.15 11.00 -2 -1 0 466.85 11.00 -2 -1 0 453.85 11.00 -2 -1 0 462.25 11.00 -2 -1 0 446.36 11.00 2 1 0 441.86 11.00 2 1 0 457.95 11.00 2 1 0 467.35 10.90 2 1 0 459.05 11.00 2 1 0 463.15 11.00 2 1 0 454.05 11.00 2 1 0 480.35 11.00 -3 -1 0 45.20 1.50 -3 -1 0 48.50 1.50 -3 -1 0 48.80 1.20 -3 -1 0 46.30 1.50 -3 -1 0 47.90 1.50 -3 -1 0 47.40 1.50 -3 -1 0 48.60 1.50 3 1 0 48.80 1.40 3 1 0 49.40 1.50 3 1 0 47.90 1.40 3 1 0 49.00 1.50 3 1 0 47.80 1.40 3 1 0 51.29 1.50 3 1 0 46.20 1.50 -4 -1 0 177.98 4.60 -4 -1 0 169.38 4.70 -4 -1 0 171.58 4.30 -4 -1 0 173.88 4.60 -4 -1 0 168.78 4.60 -4 -1 0 177.68 4.60 -4 -1 0 174.68 4.60 4 1 0 183.98 4.60 4 1 0 176.68 4.70 4 1 0 178.28 4.70 4 1 0 175.98 4.50 4 1 0 177.18 4.60 4 1 0 180.18 4.60 -5 -1 0 1.60 0.30 -5 -1 0 1.20 0.30 -5 -1 0 2.50 0.50 -5 -1 0 1.40 0.20 -5 -1 0 2.00 0.40 -5 -1 0 1.90 0.40 5 1 0 1.20 0.40 5 1 0 2.10 0.40 5 1 0 1.00 0.30 5 1 0 1.50 0.30 -6 -1 0 34.30 1.50 -6 -1 0 38.20 1.50 -6 -1 0 35.80 1.50 -6 -1 0 37.90 1.60 -6 -1 0 35.30 1.00 6 1 0 36.70 1.40 6 1 0 35.30 1.60 6 1 0 36.10 1.50 -7 -1 0 59.69 2.20 -7 -1 0 56.89 2.20 -7 -1 0 59.69 2.30 -7 -1 0 62.89 2.30 7 1 0 58.89 2.10 7 1 0 59.69 2.30 7 1 0 57.19 2.00 7 1 0 54.29 2.20 -8 -1 0 14.30 1.20 -8 -1 0 13.60 1.10 -8 -1 0 14.50 1.20 8 1 0 13.20 1.10 8 1 0 12.90 0.90 8 1 0 13.20 1.20 8 1 0 12.70 1.00 -9 -1 0 1.10 0.50 -9 -1 0 0.80 0.60 -9 -1 0 0.30 0.40 9 1 0 -0.50 0.40 9 1 0 0.50 0.60 9 1 0 1.00 0.50 9 -2 0 0.70 0.50 9 -2 0 0.00 0.40 -9 2 0 0.40 0.40 -9 2 0 -0.30 0.40 -9 2 0 0.50 0.50 8 -2 0 7.80 0.90 8 -2 0 8.80 1.00 8 -2 0 7.20 0.90 -8 2 0 9.20 1.00 -8 2 0 9.20 1.00 -8 2 0 8.40 1.00 7 -2 0 3.00 0.60 7 -2 0 2.60 0.50 7 -2 0 1.90 0.50 7 -2 0 3.20 0.60 -7 2 0 3.00 0.60 -7 2 0 2.50 0.50 -7 2 0 2.40 0.50 6 -2 0 47.80 1.70 6 -2 0 43.60 1.70 6 -2 0 48.20 1.80 6 -2 0 47.00 1.80 -6 2 0 46.80 1.70 -6 2 0 48.90 1.70 -6 2 0 46.80 1.80 -6 2 0 46.80 1.80 5 -2 0 139.69 3.90 5 -2 0 136.59 3.90 5 -2 0 141.79 3.50 5 -2 0 138.09 3.90 -5 2 0 143.89 3.90 -5 2 0 138.29 3.80 -5 2 0 137.89 3.90 -5 2 0 147.49 3.90 -5 2 0 146.09 3.90 -5 2 0 144.89 3.90 4 -2 0 329.87 8.10 4 -2 0 322.47 7.90 4 -2 0 335.47 8.20 4 -2 0 326.87 8.10 4 -2 0 315.37 8.20 4 -2 0 333.67 8.10 -4 2 0 319.47 8.10 -4 2 0 337.47 8.10 -4 2 0 317.97 8.10 -4 2 0 335.47 8.20 -4 2 0 330.77 8.20 -4 2 0 325.97 8.20 -4 2 0 327.97 8.20 -4 2 0 332.47 8.10 3 -2 0 68.39 1.90 3 -2 0 67.99 1.80 3 -2 0 69.39 2.00 3 -2 0 69.49 2.10 3 -2 0 68.89 1.90 3 -2 0 67.39 1.90 3 -2 0 68.69 1.90 3 -2 0 69.79 1.90 -3 2 0 67.69 1.90 -3 2 0 68.89 1.90 -3 2 0 66.79 1.90 -3 2 0 68.09 2.00 -3 2 0 69.99 1.90 -3 2 0 64.39 1.90 -3 2 0 70.59 1.90 2 -2 0 21.40 0.80 2 -2 0 21.40 0.70 2 -2 0 20.30 0.70 2 -2 0 20.00 0.80 2 -2 0 20.90 0.70 2 -2 0 21.80 0.70 2 -2 0 20.70 0.70 2 -2 0 21.40 0.70 -2 2 0 20.80 0.70 -2 2 0 20.80 0.70 -2 2 0 19.80 0.70 -2 2 0 20.40 0.70 -2 2 0 21.00 0.70 -2 2 0 20.80 0.70 -2 2 0 20.20 0.70 -2 2 0 22.20 0.70 1 -2 0 321.47 7.80 1 -2 0 323.47 7.60 1 -2 0 312.17 7.80 1 -2 0 300.17 7.80 1 -2 0 323.87 7.70 1 -2 0 329.67 7.60 1 -2 0 323.47 7.70 -1 2 0 328.87 7.80 -1 2 0 325.77 7.80 -1 2 0 326.77 7.70 -1 2 0 320.37 7.70 -1 2 0 322.17 7.70 -1 2 0 317.17 7.70 -1 2 0 312.27 7.80 -1 2 0 314.37 7.80 0 -2 0 374.46 9.30 0 -2 0 397.66 9.30 0 -2 0 383.16 9.40 0 -2 0 380.36 9.30 0 -2 0 378.86 9.40 0 -2 0 390.06 9.50 0 -2 0 395.46 9.30 0 2 0 398.46 9.30 0 2 0 385.46 9.40 0 2 0 390.26 9.40 0 2 0 393.76 9.40 0 2 0 396.16 9.50 0 2 0 393.76 9.30 0 2 0 379.26 9.50 -1 -2 0 43.60 1.40 -1 -2 0 45.50 1.30 -1 -2 0 45.20 1.20 -1 -2 0 45.50 1.20 -1 -2 0 45.50 1.20 -1 -2 0 45.00 1.40 -1 -2 0 44.60 1.30 1 2 0 42.90 1.40 1 2 0 44.60 1.20 1 2 0 45.00 1.20 1 2 0 45.90 1.20 1 2 0 43.90 1.20 1 2 0 43.30 1.20 1 2 0 42.20 1.20 -2 -2 0 0.80 0.20 -2 -2 0 1.00 0.20 -2 -2 0 1.80 0.20 -2 -2 0 0.80 0.20 -2 -2 0 1.00 0.20 -2 -2 0 0.70 0.20 2 2 0 0.90 0.20 2 2 0 0.80 0.20 2 2 0 1.00 0.20 2 2 0 0.80 0.20 2 2 0 1.40 0.30 2 2 0 1.10 0.20 -3 -2 0 2022.20 50.29 -3 -2 0 2102.99 49.20 -3 -2 0 2004.90 49.00 -3 -2 0 2026.90 49.10 -3 -2 0 2028.10 50.59 -3 -2 0 2077.29 49.80 -3 -2 0 2019.30 49.99 3 2 0 1987.60 49.20 3 2 0 2026.90 49.40 3 2 0 2026.90 50.19 3 2 0 2060.49 49.60 3 2 0 2076.29 50.29 3 2 0 2102.49 50.49 3 2 0 2008.90 49.90 -4 -2 0 137.39 3.70 -4 -2 0 139.89 3.80 -4 -2 0 133.49 3.80 -4 -2 0 137.39 3.70 -4 -2 0 132.29 3.70 4 2 0 138.99 3.80 4 2 0 143.39 3.70 4 2 0 129.79 3.60 4 2 0 136.69 3.70 4 2 0 134.99 3.70 4 2 0 132.69 3.70 -5 -2 0 238.08 6.30 -5 -2 0 235.68 6.40 -5 -2 0 233.78 6.30 -5 -2 0 240.58 6.30 5 2 0 233.88 6.40 5 2 0 250.27 6.30 5 2 0 244.88 6.30 5 2 0 235.88 6.10 -6 -2 0 91.19 3.00 -6 -2 0 93.99 3.00 -6 -2 0 97.09 3.10 -6 -2 0 93.69 3.00 6 2 0 96.89 2.80 6 2 0 94.59 3.10 -7 -2 0 170.08 5.00 -7 -2 0 165.88 4.90 -7 -2 0 164.98 4.90 -7 -2 0 173.58 5.40 7 2 0 162.38 4.60 7 2 0 167.38 4.90 7 2 0 164.28 5.00 -8 -2 0 12.90 1.10 -8 -2 0 10.10 1.10 -8 -2 0 13.20 1.20 8 2 0 14.70 1.10 8 2 0 13.50 1.20 8 2 0 12.50 1.10 -9 -2 0 7.00 1.00 -9 -2 0 6.30 0.90 -9 -2 0 8.20 1.10 9 2 0 5.30 0.70 9 2 0 6.50 1.00 9 2 0 5.10 0.70 9 -3 0 6.10 0.90 9 -3 0 5.80 0.90 9 -3 0 7.40 1.00 -9 3 0 7.80 1.00 -9 3 0 6.20 0.90 -9 3 0 6.80 0.90 8 -3 0 5.10 0.70 8 -3 0 3.80 0.70 8 -3 0 4.00 0.70 -8 3 0 4.40 0.80 -8 3 0 4.80 0.80 -8 3 0 3.40 0.70 7 -3 0 42.20 1.70 7 -3 0 38.80 1.80 7 -3 0 43.30 1.80 -7 3 0 39.20 1.80 -7 3 0 44.90 1.80 -7 3 0 41.10 1.70 6 -3 0 28.00 1.40 6 -3 0 27.50 0.90 6 -3 0 27.80 1.20 6 -3 0 28.00 1.20 6 -3 0 28.30 1.30 -6 3 0 29.80 1.30 -6 3 0 26.90 1.20 -6 3 0 29.80 1.30 -6 3 0 28.80 1.30 5 -3 0 6.30 0.60 5 -3 0 8.50 0.70 5 -3 0 6.90 0.70 5 -3 0 7.70 0.70 5 -3 0 8.00 0.50 -5 3 0 6.70 0.70 -5 3 0 6.20 0.60 -5 3 0 7.10 0.60 -5 3 0 7.30 0.70 -5 3 0 8.60 0.60 4 -3 0 3.70 0.40 4 -3 0 4.50 0.40 4 -3 0 3.40 0.50 4 -3 0 3.70 0.40 4 -3 0 4.30 0.40 4 -3 0 4.00 0.40 4 -3 0 4.50 0.40 4 -3 0 3.30 0.40 -4 3 0 3.60 0.40 -4 3 0 3.70 0.40 -4 3 0 4.60 0.40 -4 3 0 4.00 0.40 -4 3 0 4.80 0.40 3 -3 0 339.27 8.40 3 -3 0 341.57 8.70 3 -3 0 336.17 8.40 3 -3 0 343.87 8.40 3 -3 0 342.27 8.40 3 -3 0 340.97 8.40 3 -3 0 341.17 8.30 3 -3 0 351.26 8.60 -3 3 0 355.56 8.50 -3 3 0 334.97 8.40 -3 3 0 356.46 8.60 -3 3 0 340.77 8.40 -3 3 0 330.47 8.30 -3 3 0 338.97 8.40 -3 3 0 336.27 8.30 -3 3 0 341.27 8.30 2 -3 0 58.69 1.90 2 -3 0 59.49 1.90 2 -3 0 62.99 1.80 2 -3 0 61.59 1.80 2 -3 0 61.99 1.70 2 -3 0 62.29 1.70 2 -3 0 61.69 1.60 -2 3 0 63.19 1.70 -2 3 0 62.99 1.80 -2 3 0 65.09 2.00 -2 3 0 61.39 1.70 -2 3 0 62.79 1.80 -2 3 0 61.59 1.80 -2 3 0 63.09 1.70 -2 3 0 60.49 1.70 -2 3 0 60.29 1.70 1 -3 0 764.52 18.20 1 -3 0 751.62 18.20 1 -3 0 771.12 18.20 1 -3 0 740.33 18.30 1 -3 0 751.92 18.40 1 -3 0 754.72 18.40 1 -3 0 735.03 18.30 -1 3 0 747.33 18.40 -1 3 0 753.52 18.30 -1 3 0 776.92 18.50 -1 3 0 762.92 18.60 -1 3 0 800.12 18.30 -1 3 0 774.52 18.30 -1 3 0 758.92 18.30 -1 3 0 758.22 18.30 -1 3 0 797.82 18.70 -1 3 0 758.02 18.60 -1 3 0 764.92 18.30 0 -3 0 457.55 11.20 0 -3 0 462.55 11.40 0 -3 0 484.05 11.30 0 -3 0 471.65 11.10 0 -3 0 466.95 11.40 0 -3 0 459.45 11.20 0 -3 0 453.05 11.40 0 -3 0 483.15 11.10 0 -3 0 473.95 11.20 0 3 0 471.45 11.10 0 3 0 461.55 11.20 0 3 0 485.45 11.40 0 3 0 474.85 11.20 0 3 0 455.25 11.10 0 3 0 451.85 11.20 0 3 0 459.35 11.30 0 3 0 448.46 11.40 -1 -3 0 4.20 0.40 -1 -3 0 3.50 0.30 -1 -3 0 5.10 0.30 -1 -3 0 4.40 0.30 -1 -3 0 4.30 0.40 -1 -3 0 3.80 0.30 1 3 0 3.70 0.40 1 3 0 4.20 0.30 1 3 0 4.10 0.40 1 3 0 3.90 0.30 1 3 0 4.00 0.30 1 3 0 4.20 0.30 1 3 0 4.00 0.30 1 3 0 3.80 0.30 1 3 0 4.10 0.40 1 3 0 2.70 0.40 -2 -3 0 502.15 12.10 -2 -3 0 516.65 12.10 -2 -3 0 498.15 12.40 -2 -3 0 482.35 12.40 -2 -3 0 502.65 12.10 -2 -3 0 501.05 12.20 2 3 0 500.75 12.30 2 3 0 502.65 12.10 2 3 0 514.05 11.90 2 3 0 485.45 12.10 2 3 0 515.65 12.10 2 3 0 487.45 12.30 2 3 0 501.95 12.10 2 3 0 502.55 12.20 -3 -3 0 7.80 0.60 -3 -3 0 9.00 0.70 -3 -3 0 7.80 0.60 -3 -3 0 8.70 0.60 -3 -3 0 8.00 0.60 3 3 0 8.60 0.60 3 3 0 9.60 0.60 3 3 0 6.60 0.60 3 3 0 8.00 0.50 3 3 0 8.80 0.60 3 3 0 8.70 0.50 -4 -3 0 165.98 4.50 -4 -3 0 168.08 4.50 -4 -3 0 167.08 4.70 -4 -3 0 168.78 4.60 4 3 0 165.18 4.50 4 3 0 171.48 4.50 4 3 0 164.18 4.50 4 3 0 164.48 4.50 4 3 0 166.48 4.50 -5 -3 0 7.40 0.70 -5 -3 0 5.80 0.70 -5 -3 0 7.10 0.70 -5 -3 0 7.70 0.70 5 3 0 6.50 0.70 5 3 0 8.70 0.80 5 3 0 7.40 0.70 -6 -3 0 23.30 1.40 -6 -3 0 25.40 1.40 -6 -3 0 22.50 1.30 -6 -3 0 25.40 1.50 6 3 0 24.30 1.20 6 3 0 23.70 1.30 6 3 0 27.10 1.40 -7 -3 0 0.50 0.40 -7 -3 0 0.40 0.40 -7 -3 0 0.20 0.50 7 3 0 0.20 0.40 7 3 0 -0.40 0.40 7 3 0 -0.20 0.40 -8 -3 0 1.70 0.60 -8 -3 0 1.70 0.60 -8 -3 0 2.90 0.70 8 3 0 1.90 0.60 8 3 0 1.90 0.60 8 3 0 2.50 0.70 9 -4 0 2.70 0.70 9 -4 0 3.50 0.80 -9 4 0 3.70 0.80 -9 4 0 2.20 0.70 -9 4 0 3.60 0.80 8 -4 0 0.90 0.60 8 -4 0 1.30 0.60 8 -4 0 1.80 0.60 -8 4 0 1.10 0.60 -8 4 0 2.20 0.60 -8 4 0 1.70 0.60 7 -4 0 0.70 0.20 7 -4 0 0.60 0.40 7 -4 0 0.40 0.40 7 -4 0 0.30 0.50 -7 4 0 1.10 0.50 -7 4 0 1.00 0.40 -7 4 0 0.30 0.40 6 -4 0 5.40 0.60 6 -4 0 5.30 0.40 6 -4 0 4.10 0.70 6 -4 0 6.00 0.70 6 -4 0 4.70 0.60 -6 4 0 5.20 0.60 -6 4 0 6.30 0.70 -6 4 0 4.00 0.50 -6 4 0 4.40 0.60 5 -4 0 167.58 4.50 5 -4 0 167.98 4.80 5 -4 0 171.78 4.70 5 -4 0 166.68 4.40 5 -4 0 162.88 4.40 -5 4 0 166.58 4.50 -5 4 0 164.08 4.40 -5 4 0 167.28 4.50 -5 4 0 163.38 4.50 -5 4 0 163.48 4.40 -5 4 0 172.58 4.40 4 -4 0 35.90 1.40 4 -4 0 36.40 1.30 4 -4 0 31.90 1.20 4 -4 0 35.70 1.50 4 -4 0 34.60 1.30 -4 4 0 34.10 1.20 -4 4 0 36.10 1.20 -4 4 0 35.30 1.20 -4 4 0 33.70 1.20 -4 4 0 35.00 1.30 -4 4 0 35.80 1.20 3 -4 0 51.89 1.70 3 -4 0 53.69 1.70 3 -4 0 52.59 1.80 3 -4 0 53.29 1.60 3 -4 0 54.89 1.70 3 -4 0 54.19 1.90 3 -4 0 52.89 1.50 -3 4 0 51.19 1.60 -3 4 0 52.39 1.60 -3 4 0 51.89 1.60 -3 4 0 55.29 1.60 -3 4 0 52.99 1.50 -3 4 0 52.69 1.60 -3 4 0 52.39 1.60 2 -4 0 167.58 4.20 2 -4 0 162.18 4.40 2 -4 0 155.68 4.60 2 -4 0 169.28 4.40 2 -4 0 165.28 4.50 2 -4 0 166.48 4.50 2 -4 0 166.18 4.00 -2 4 0 168.48 4.40 -2 4 0 171.38 4.40 -2 4 0 168.28 4.20 -2 4 0 169.58 4.20 -2 4 0 164.18 4.40 -2 4 0 169.38 4.20 -2 4 0 166.88 4.40 -2 4 0 170.98 4.40 -2 4 0 166.78 4.20 -2 4 0 165.88 4.20 1 -4 0 1035.80 24.50 1 -4 0 1032.80 24.20 1 -4 0 984.20 24.30 1 -4 0 913.41 24.50 1 -4 0 1049.99 24.40 1 -4 0 1022.50 24.60 1 -4 0 1012.30 24.20 -1 4 0 1045.80 24.30 -1 4 0 1030.90 24.30 -1 4 0 986.40 24.50 -1 4 0 1052.49 24.40 -1 4 0 1038.80 24.40 -1 4 0 1040.80 24.50 -1 4 0 992.80 24.50 -1 4 0 1036.40 24.60 -1 4 0 1045.00 24.40 -1 4 0 998.90 26.20 0 -4 0 141.39 3.70 0 -4 0 140.49 4.00 0 -4 0 138.09 3.90 0 -4 0 145.49 3.60 0 -4 0 149.79 3.80 0 4 0 141.99 4.00 0 4 0 144.89 3.70 0 4 0 145.89 3.70 0 4 0 139.89 3.60 0 4 0 145.19 3.60 0 4 0 140.39 3.60 0 4 0 143.39 3.60 0 4 0 140.59 4.00 0 4 0 144.19 3.90 -1 -4 0 14.40 0.60 -1 -4 0 14.50 0.60 -1 -4 0 13.20 0.80 -1 -4 0 13.80 0.60 -1 -4 0 14.40 0.70 1 4 0 13.80 0.60 1 4 0 13.80 0.60 1 4 0 14.50 0.60 1 4 0 14.40 0.60 1 4 0 13.70 0.60 1 4 0 14.70 0.60 1 4 0 13.40 0.80 -2 -4 0 15.10 0.70 -2 -4 0 12.60 0.90 -2 -4 0 14.60 0.70 -2 -4 0 14.60 0.80 -2 -4 0 13.40 0.90 2 4 0 13.50 0.90 2 4 0 15.00 0.70 2 4 0 14.70 0.50 2 4 0 14.70 0.70 2 4 0 14.20 0.70 2 4 0 16.30 0.90 2 4 0 15.40 0.70 -3 -4 0 63.09 2.30 -3 -4 0 66.39 2.00 -3 -4 0 65.09 2.10 -3 -4 0 66.59 2.30 -3 -4 0 65.89 2.00 3 4 0 65.59 2.00 3 4 0 65.49 2.00 3 4 0 67.49 2.00 3 4 0 65.19 2.20 3 4 0 64.09 2.10 -4 -4 0 6.00 0.60 -4 -4 0 5.50 0.70 -4 -4 0 5.60 0.70 -4 -4 0 5.70 0.60 -4 -4 0 9.10 0.70 4 4 0 5.90 0.60 4 4 0 6.10 0.70 4 4 0 6.40 0.60 4 4 0 4.70 0.60 -5 -4 0 3.60 0.60 -5 -4 0 4.10 0.70 -5 -4 0 3.00 0.50 5 4 0 4.10 0.60 5 4 0 3.60 0.60 5 4 0 2.70 0.50 -6 -4 0 1.40 0.60 -6 -4 0 1.40 0.50 6 4 0 2.20 0.60 6 4 0 1.60 0.50 6 4 0 1.50 0.50 -7 -4 0 1.20 0.50 -7 -4 0 1.20 0.60 -7 -4 0 1.20 0.50 7 4 0 0.80 0.50 7 4 0 0.40 0.40 7 4 0 0.80 0.50 -8 -4 0 10.00 1.20 -8 -4 0 10.70 1.30 8 4 0 9.80 1.00 8 4 0 9.00 1.10 8 4 0 7.70 1.00 9 -5 0 22.20 1.60 9 -5 0 25.10 1.80 -9 5 0 24.50 1.60 -9 5 0 24.50 1.70 -9 5 0 24.50 1.60 8 -5 0 24.40 1.60 8 -5 0 23.90 1.70 -8 5 0 22.90 1.40 -8 5 0 23.40 1.40 -8 5 0 25.50 1.50 7 -5 0 -0.60 0.50 7 -5 0 -0.10 0.40 -7 5 0 -0.40 0.40 -7 5 0 -0.40 0.30 -7 5 0 0.10 0.40 6 -5 0 11.10 1.00 6 -5 0 11.90 0.90 6 -5 0 13.40 1.20 6 -5 0 12.70 0.80 -6 5 0 11.70 0.90 -6 5 0 11.20 0.80 -6 5 0 12.20 0.90 5 -5 0 5.60 0.60 5 -5 0 5.70 0.60 5 -5 0 4.40 0.70 5 -5 0 5.80 0.80 -5 5 0 4.90 0.50 -5 5 0 5.10 0.60 -5 5 0 4.70 0.50 -5 5 0 5.80 0.60 -5 5 0 5.50 0.60 -5 5 0 5.50 0.50 4 -5 0 63.89 2.00 4 -5 0 64.39 2.40 4 -5 0 68.59 2.20 4 -5 0 67.29 2.40 -4 5 0 66.39 2.00 -4 5 0 67.59 2.10 -4 5 0 68.39 2.10 -4 5 0 68.09 2.00 -4 5 0 65.79 2.00 -4 5 0 68.69 2.10 3 -5 0 112.19 3.40 3 -5 0 111.69 3.00 3 -5 0 111.89 2.90 3 -5 0 110.09 3.20 3 -5 0 113.89 3.30 3 -5 0 110.09 2.80 3 -5 0 110.39 3.50 -3 5 0 112.09 3.00 -3 5 0 112.89 3.10 -3 5 0 113.99 3.00 -3 5 0 111.49 3.00 -3 5 0 114.99 3.00 -3 5 0 112.09 3.00 2 -5 0 32.00 1.00 2 -5 0 32.70 1.00 2 -5 0 30.90 1.30 2 -5 0 32.90 1.40 2 -5 0 32.30 1.40 -2 5 0 34.90 1.10 -2 5 0 34.20 1.30 -2 5 0 33.50 1.30 -2 5 0 33.90 1.10 -2 5 0 34.00 1.00 -2 5 0 32.90 1.00 -2 5 0 32.80 1.10 1 -5 0 29.00 1.30 1 -5 0 27.60 0.80 1 -5 0 25.70 1.20 1 -5 0 27.10 0.80 1 -5 0 25.90 1.30 -1 5 0 26.30 1.10 -1 5 0 27.60 0.90 -1 5 0 27.60 1.20 -1 5 0 27.90 0.90 -1 5 0 26.30 0.90 -1 5 0 27.10 1.10 -1 5 0 27.70 0.90 0 -5 0 10.30 0.80 0 -5 0 11.50 0.80 0 -5 0 11.30 0.50 0 -5 0 11.30 0.60 0 -5 0 11.00 0.50 0 -5 0 11.10 0.40 0 5 0 11.10 0.50 0 5 0 11.70 0.60 0 5 0 11.10 0.60 0 5 0 10.70 0.50 0 5 0 11.00 0.60 0 5 0 11.00 0.60 0 5 0 11.00 0.80 -1 -5 0 11.30 0.90 -1 -5 0 10.30 0.90 -1 -5 0 9.90 0.60 -1 -5 0 10.70 0.50 1 5 0 11.40 0.60 1 5 0 10.50 0.60 1 5 0 10.90 0.60 1 5 0 11.30 0.90 1 5 0 10.40 0.60 1 5 0 11.10 0.60 -2 -5 0 0.50 0.40 -2 -5 0 1.00 0.40 -2 -5 0 0.70 0.30 -2 -5 0 1.00 0.30 2 5 0 0.60 0.20 2 5 0 0.60 0.20 2 5 0 0.70 0.20 2 5 0 0.80 0.20 2 5 0 0.70 0.20 2 5 0 0.60 0.40 2 5 0 0.70 0.20 -3 -5 0 39.00 1.50 -3 -5 0 38.40 1.40 -3 -5 0 37.90 1.70 -3 -5 0 38.40 1.40 -3 -5 0 38.00 1.80 3 5 0 40.60 1.70 3 5 0 40.70 1.30 3 5 0 37.40 1.40 3 5 0 39.20 1.50 3 5 0 39.50 1.50 3 5 0 39.60 1.00 3 5 0 39.10 1.50 -4 -5 0 22.40 1.40 -4 -5 0 19.40 1.10 -4 -5 0 22.70 1.20 -4 -5 0 20.50 1.30 4 5 0 22.40 1.20 4 5 0 20.70 1.10 4 5 0 21.30 1.10 -5 -5 0 8.40 0.90 -5 -5 0 10.30 0.90 -5 -5 0 11.30 1.20 5 5 0 10.40 0.90 5 5 0 10.40 1.00 5 5 0 11.10 0.90 -6 -5 0 2.60 0.60 -6 -5 0 3.90 0.90 -6 -5 0 2.60 0.60 6 5 0 3.40 0.70 6 5 0 3.90 0.70 6 5 0 3.70 0.70 -7 -5 0 -0.20 0.40 -7 -5 0 -0.10 0.60 7 5 0 0.00 0.50 7 5 0 -0.70 0.40 7 5 0 -0.70 0.50 8 -6 0 27.50 1.80 8 -6 0 29.30 2.00 -8 6 0 26.50 1.50 -8 6 0 27.30 1.60 -8 6 0 27.50 1.50 7 -6 0 0.20 0.60 7 -6 0 0.80 0.60 -7 6 0 0.50 0.40 -7 6 0 1.00 0.40 -7 6 0 0.40 0.40 6 -6 0 11.30 1.20 6 -6 0 13.10 0.90 6 -6 0 14.70 1.20 -6 6 0 12.20 0.90 -6 6 0 12.30 0.90 -6 6 0 13.20 1.00 5 -6 0 22.50 1.50 5 -6 0 22.10 1.20 5 -6 0 22.80 1.20 5 -6 0 20.70 1.30 -5 6 0 20.40 1.00 -5 6 0 21.20 1.00 -5 6 0 22.00 1.10 -5 6 0 21.40 1.10 4 -6 0 35.20 1.60 4 -6 0 35.10 1.80 4 -6 0 34.20 1.20 4 -6 0 35.00 1.70 -4 6 0 34.60 1.30 -4 6 0 35.20 1.20 -4 6 0 33.90 1.30 -4 6 0 35.30 1.30 -4 6 0 33.70 1.30 -4 6 0 33.70 1.20 3 -6 0 10.40 0.90 3 -6 0 7.30 0.50 3 -6 0 8.40 0.80 3 -6 0 7.10 0.40 -3 6 0 8.00 0.50 -3 6 0 7.60 0.60 -3 6 0 8.00 0.50 -3 6 0 9.30 0.50 -3 6 0 8.20 0.50 -3 6 0 8.20 0.60 2 -6 0 63.49 1.60 2 -6 0 59.09 2.30 2 -6 0 58.89 1.60 2 -6 0 60.79 2.20 2 -6 0 62.69 2.10 -2 6 0 59.69 1.70 -2 6 0 56.39 1.70 -2 6 0 57.39 1.80 -2 6 0 57.59 1.60 -2 6 0 58.39 1.70 1 -6 0 12.00 0.50 1 -6 0 12.90 0.90 1 -6 0 13.10 0.50 1 -6 0 11.50 1.00 1 -6 0 11.20 0.90 -1 6 0 13.50 0.60 -1 6 0 12.50 0.60 -1 6 0 12.90 0.60 -1 6 0 12.50 0.60 -1 6 0 12.40 0.80 -1 6 0 11.70 1.00 -1 6 0 12.70 0.50 0 -6 0 1.40 0.20 0 -6 0 2.30 0.50 0 6 0 1.90 0.30 0 6 0 2.30 0.50 0 6 0 1.80 0.30 -1 -6 0 0.10 0.30 -1 -6 0 -0.10 0.20 -1 -6 0 0.30 0.40 -1 -6 0 0.10 0.40 1 6 0 0.10 0.20 1 6 0 -0.10 0.20 1 6 0 0.10 0.20 1 6 0 0.20 0.20 1 6 0 0.20 0.20 1 6 0 -0.10 0.40 -2 -6 0 0.50 0.30 -2 -6 0 0.80 0.50 -2 -6 0 -0.10 0.40 -2 -6 0 0.30 0.30 2 6 0 0.70 0.20 2 6 0 0.60 0.20 2 6 0 0.70 0.30 2 6 0 0.20 0.30 2 6 0 0.30 0.40 2 6 0 0.20 0.30 -3 -6 0 7.00 0.90 -3 -6 0 5.60 0.80 -3 -6 0 5.20 0.60 -3 -6 0 5.90 0.70 3 6 0 5.40 0.60 3 6 0 4.90 0.70 3 6 0 4.30 0.60 -4 -6 0 12.50 1.10 -4 -6 0 11.00 0.90 -4 -6 0 12.90 1.20 4 6 0 12.30 1.10 4 6 0 11.20 0.90 4 6 0 10.20 0.90 -5 -6 0 22.00 1.60 -5 -6 0 21.50 1.30 5 6 0 21.50 1.40 5 6 0 19.80 1.20 5 6 0 22.80 1.30 -6 -6 0 0.40 0.40 -6 -6 0 0.10 0.60 6 6 0 0.50 0.50 6 6 0 0.60 0.50 6 6 0 0.30 0.50 8 -7 0 5.80 1.10 8 -7 0 4.30 1.00 -8 7 0 5.20 0.80 -8 7 0 6.70 0.90 -8 7 0 5.70 0.80 7 -7 0 0.40 0.70 7 -7 0 1.00 0.70 -7 7 0 1.30 0.50 -7 7 0 0.80 0.50 -7 7 0 0.70 0.40 6 -7 0 -0.40 0.50 6 -7 0 -0.50 0.60 6 -7 0 0.00 0.40 -6 7 0 -0.20 0.30 -6 7 0 0.30 0.40 -6 7 0 0.00 0.40 5 -7 0 1.40 0.60 5 -7 0 2.70 0.60 -5 7 0 2.10 0.40 -5 7 0 1.80 0.40 -5 7 0 0.80 0.40 -5 7 0 1.10 0.40 4 -7 0 2.60 0.60 4 -7 0 2.80 0.70 -4 7 0 2.80 0.40 -4 7 0 2.50 0.40 -4 7 0 1.90 0.40 -4 7 0 2.70 0.40 3 -7 0 3.60 0.70 3 -7 0 3.10 0.70 -3 7 0 2.80 0.30 -3 7 0 3.40 0.40 -3 7 0 2.90 0.40 -3 7 0 3.30 0.40 2 -7 0 0.00 0.40 2 -7 0 -0.70 0.40 2 -7 0 0.10 0.40 -2 7 0 0.10 0.20 -2 7 0 0.20 0.20 -2 7 0 0.00 0.20 -2 7 0 0.20 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0.60 -3 0 17 -0.20 0.60 2 0 -17 1.70 0.70 1 0 -17 -0.60 0.50 -1 0 17 -0.60 0.50 0 0 -17 2.20 0.70 0 0 17 1.50 0.60 0 0 17 1.80 0.70 3 -1 -17 8.50 1.30 -3 1 17 9.30 1.30 2 -1 -17 12.50 1.40 -2 1 17 14.20 1.50 1 -1 -17 1.00 0.60 -1 1 17 -0.20 0.60 2 4 -18 34.40 2.00 2 4 -18 34.80 2.00 -2 -4 18 32.90 2.00 -2 -4 18 31.40 1.70 -2 -4 18 37.50 1.90 1 4 -18 7.00 1.00 1 4 -18 6.50 1.00 -1 -4 18 5.20 0.90 -1 -4 18 8.00 1.00 -1 -4 18 4.80 0.80 0 4 -18 35.70 2.00 0 4 -18 37.30 2.00 3 3 -18 53.39 2.60 3 3 -18 55.09 2.70 -3 -3 18 59.19 2.40 -3 -3 18 58.49 2.60 2 3 -18 5.10 1.00 2 3 -18 6.80 1.00 -2 -3 18 5.70 0.80 -2 -3 18 6.30 0.90 1 3 -18 0.40 0.50 1 3 -18 -0.30 0.60 -1 -3 18 -0.20 0.40 -1 -3 18 0.40 0.50 0 3 -18 9.80 1.10 0 3 -18 9.60 1.10 0 3 -18 9.70 1.20 0 -3 18 8.40 1.00 3 2 -18 18.70 1.60 3 2 -18 17.90 1.60 -3 -2 18 16.50 1.30 -3 -2 18 15.50 1.50 -3 -2 18 15.80 1.30 2 2 -18 0.30 0.70 2 2 -18 1.60 0.70 -2 -2 18 0.50 0.50 1 2 -18 2.30 0.80 1 2 -18 2.00 0.70 -1 -2 18 2.30 0.60 -1 -2 18 2.00 0.70 0 2 -18 4.80 0.90 0 2 -18 2.80 0.80 0 2 -18 3.70 0.70 0 -2 18 4.20 0.90 0 -2 18 3.90 0.70 2 1 -18 3.30 0.90 -2 -1 18 4.90 1.00 -2 -1 18 2.90 0.70 1 1 -18 20.00 1.60 1 1 -18 18.80 1.30 -1 -1 18 20.20 1.60 -1 -1 18 19.20 1.40 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 38108 _shelx_res_file ; shelx.res created by SHELXL-2014/7 TITL mo_D2_0m in P-1 #2 CELL 0.71073 7.9989 8.0659 14.6533 104.520 98.422 98.909 ZERR 2.00 0.0003 0.0003 0.0005 0.001 0.001 0.001 LATT 1 SFAC C H N O UNIT 36 40 4 14 MERG 2 MORE -1 HTAB C8 O3 EQIV $1 x, y, z+1 HTAB C8 O6_$1 EQIV $2 -x-1, -y+1, -z+2 HTAB C9 O7_$2 HTAB C11 O7 HTAB O4 O5 FMAP 2 PLAN 20 SIZE 0.282 0.330 1.071 ACTA HTAB 2.00000 BOND BOND $H CONF L.S. 20 TEMP 23.00 WGHT 0.067600 0.233000 FVAR 1.02226 C1 1 0.105729 0.713895 1.157344 11.00000 0.03954 0.04078 = 0.03612 0.00948 0.00780 0.00498 C2 1 0.217404 0.716901 1.240386 11.00000 0.03694 0.04822 = 0.04147 0.01174 0.00535 0.00457 AFIX 43 H2 2 0.332734 0.771147 1.251231 11.00000 -1.20000 AFIX 0 C3 1 0.157375 0.639266 1.307102 11.00000 0.04545 0.04834 = 0.03782 0.01405 0.00549 0.01176 C4 1 -0.014474 0.555369 1.290718 11.00000 0.04815 0.04219 = 0.04182 0.01638 0.01384 0.00909 C5 1 -0.128262 0.558652 1.209231 11.00000 0.03933 0.04752 = 0.04546 0.01426 0.00920 0.00158 C6 1 -0.068461 0.637362 1.143154 11.00000 0.03978 0.05240 = 0.03667 0.01513 0.00474 0.00384 AFIX 43 H6 2 -0.144593 0.639238 1.089154 11.00000 -1.20000 AFIX 0 C7 1 0.422838 0.741405 1.417412 11.00000 0.05957 0.11859 = 0.06689 0.04293 -0.01794 -0.00289 AFIX 137 H7A 2 0.490126 0.702511 1.370085 11.00000 -1.50000 H7B 2 0.477402 0.733433 1.478604 11.00000 -1.50000 H7C 2 0.414426 0.860546 1.421977 11.00000 -1.50000 AFIX 0 C8 1 -0.164757 0.536823 1.415810 11.00000 0.08915 0.11402 = 0.07490 0.05753 0.04564 0.04579 AFIX 137 H8A 2 -0.271320 0.548272 1.380529 11.00000 -1.50000 H8B 2 -0.102149 0.650127 1.454357 11.00000 -1.50000 H8C 2 -0.188624 0.463399 1.456655 11.00000 -1.50000 AFIX 0 C9 1 -0.417316 0.488176 1.121694 11.00000 0.03631 0.09677 = 0.07608 0.03928 0.00292 -0.00527 AFIX 137 H9A 2 -0.386895 0.431209 1.062400 11.00000 -1.50000 H9B 2 -0.417236 0.608512 1.124837 11.00000 -1.50000 H9C 2 -0.530173 0.431381 1.124840 11.00000 -1.50000 AFIX 0 C10 1 0.175364 0.789392 1.086790 11.00000 0.03529 0.04733 = 0.04126 0.01110 0.00819 0.00182 AFIX 43 H10 2 0.291517 0.842588 1.102028 11.00000 -1.20000 AFIX 0 C11 1 0.086357 0.788365 1.002495 11.00000 0.03498 0.05371 = 0.04242 0.01592 0.00778 -0.00106 AFIX 43 H11 2 -0.030295 0.736945 0.986308 11.00000 -1.20000 AFIX 0 C12 1 0.163291 0.863967 0.934670 11.00000 0.03273 0.04930 = 0.04480 0.01424 0.01003 0.00125 C13 1 0.073048 0.873194 0.847661 11.00000 0.03545 0.04283 = 0.04092 0.01422 0.01191 0.00377 C14 1 0.168864 0.943076 0.785072 11.00000 0.04439 0.04359 = 0.05035 0.01860 0.01937 0.00799 C15 1 -0.095221 0.888972 0.666278 11.00000 0.05917 0.04771 = 0.04166 0.01496 0.01248 0.01731 C16 1 -0.112650 0.812134 0.817750 11.00000 0.03705 0.04554 = 0.04247 0.01378 0.00849 0.00529 C17 1 0.180519 1.006608 0.631579 11.00000 0.08595 0.08760 = 0.06734 0.04563 0.03810 0.01651 AFIX 137 H17A 2 0.270379 1.104610 0.667266 11.00000 -1.50000 H17B 2 0.105286 1.041298 0.585635 11.00000 -1.50000 H17C 2 0.230662 0.913962 0.598577 11.00000 -1.50000 AFIX 0 C18 1 -0.372010 0.770302 0.696413 11.00000 0.04588 0.09059 = 0.06195 0.02438 -0.00295 0.00974 AFIX 137 H18A 2 -0.397488 0.655803 0.651813 11.00000 -1.50000 H18B 2 -0.416390 0.850669 0.665574 11.00000 -1.50000 H18C 2 -0.424791 0.766832 0.750854 11.00000 -1.50000 AFIX 0 N1 3 0.081669 0.945492 0.697597 11.00000 0.05862 0.04824 = 0.04623 0.02238 0.02155 0.01266 N2 3 -0.184957 0.827653 0.728439 11.00000 0.04262 0.05352 = 0.04306 0.01516 0.00640 0.00962 O1 4 0.257064 0.635786 1.390481 11.00000 0.05430 0.08546 = 0.05168 0.03522 0.00017 0.00837 O2 4 -0.066057 0.462122 1.351613 11.00000 0.07103 0.05615 = 0.05806 0.03089 0.02471 0.01593 O3 4 -0.294894 0.478404 1.200484 11.00000 0.04233 0.08708 = 0.06220 0.03695 0.00593 -0.00932 O4 4 0.330283 0.922871 0.960377 11.00000 0.03296 0.09240 = 0.05653 0.03236 0.00475 -0.00722 AFIX 147 H4 2 0.366069 0.959426 0.917991 11.00000 -1.50000 AFIX 0 O5 4 0.327654 1.001794 0.806910 11.00000 0.04283 0.07741 = 0.06957 0.03624 0.02218 0.00165 O6 4 -0.166690 0.895849 0.588874 11.00000 0.08386 0.08545 = 0.04610 0.02843 0.00989 0.02487 O7 4 -0.208684 0.752530 0.863972 11.00000 0.03480 0.09053 = 0.05905 0.03693 0.00782 -0.00646 HKLF 4 REM mo_D2_0m in P-1 #2 REM R1 = 0.0425 for 3176 Fo > 4sig(Fo) and 0.0470 for all 3626 data REM 250 parameters refined using 0 restraints END WGHT 0.0676 0.2312 REM Instructions for potential hydrogen bonds HTAB C8 O3 HTAB C8 O6_$1 HTAB C9 O7_$2 HTAB C11 O7 HTAB O4 O5 REM Highest difference peak 0.264, deepest hole -0.215, 1-sigma level 0.041 Q1 1 -0.4098 0.6536 0.7156 11.00000 0.05 0.26 Q2 1 -0.3901 0.7228 0.6180 11.00000 0.05 0.23 Q3 1 0.3151 0.9857 0.6453 11.00000 0.05 0.21 Q4 1 -0.2199 0.6437 1.4057 11.00000 0.05 0.17 Q5 1 0.1261 0.9184 0.5608 11.00000 0.05 0.16 Q6 1 0.1115 0.9019 0.8193 11.00000 0.05 0.16 Q7 1 -0.4241 0.8701 0.7399 11.00000 0.05 0.16 Q8 1 0.4781 0.8243 1.3925 11.00000 0.05 0.15 Q9 1 0.0055 0.8655 0.8372 11.00000 0.05 0.15 Q10 1 0.1350 0.7758 1.1361 11.00000 0.05 0.14 Q11 1 0.4807 0.6625 1.4584 11.00000 0.05 0.14 Q12 1 -0.0971 0.6102 1.1832 11.00000 0.05 0.14 Q13 1 -0.5055 0.3792 1.1185 11.00000 0.05 0.14 Q14 1 0.1723 1.1417 0.6399 11.00000 0.05 0.14 Q15 1 -0.0005 0.8184 0.8248 11.00000 0.05 0.14 Q16 1 0.1102 0.8366 0.8777 11.00000 0.05 0.13 Q17 1 0.1403 0.7378 1.2028 11.00000 0.05 0.13 Q18 1 0.0566 0.6524 1.3171 11.00000 0.05 0.13 Q19 1 0.0955 0.9201 0.8968 11.00000 0.05 0.13 Q20 1 0.1604 0.7263 1.2948 11.00000 0.05 0.13 ; _shelx_res_checksum 42147 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_occupancy C C1 0.10573(17) 0.71389(17) 1.15734(9) 0.0393(3) Uani d 1 C C2 0.21740(18) 0.71690(18) 1.24039(10) 0.0430(3) Uani d 1 H H2 0.3327 0.7711 1.2512 0.052 Uiso calc 1 C C3 0.15737(19) 0.63927(18) 1.30710(10) 0.0435(3) Uani d 1 C C4 -0.01447(19) 0.55537(18) 1.29072(10) 0.0426(3) Uani d 1 C C5 -0.12826(18) 0.55865(19) 1.20923(10) 0.0446(3) Uani d 1 C C6 -0.06846(18) 0.63736(18) 1.14315(10) 0.0433(3) Uani d 1 H H6 -0.1446 0.6392 1.0892 0.052 Uiso calc 1 C C7 0.4228(3) 0.7414(3) 1.41741(15) 0.0841(7) Uani d 1 H H7A 0.4901 0.7025 1.3701 0.126 Uiso calc 1 H H7B 0.4774 0.7334 1.4786 0.126 Uiso calc 1 H H7C 0.4144 0.8605 1.4220 0.126 Uiso calc 1 C C8 -0.1648(3) 0.5368(3) 1.41581(15) 0.0809(6) Uani d 1 H H8A -0.2713 0.5483 1.3805 0.121 Uiso calc 1 H H8B -0.1021 0.6501 1.4544 0.121 Uiso calc 1 H H8C -0.1886 0.4634 1.4567 0.121 Uiso calc 1 C C9 -0.4173(2) 0.4882(3) 1.12169(14) 0.0699(5) Uani d 1 H H9A -0.3869 0.4312 1.0624 0.105 Uiso calc 1 H H9B -0.4172 0.6085 1.1248 0.105 Uiso calc 1 H H9C -0.5302 0.4314 1.1248 0.105 Uiso calc 1 C C10 0.17536(17) 0.78939(18) 1.08679(10) 0.0422(3) Uani d 1 H H10 0.2915 0.8426 1.1020 0.051 Uiso calc 1 C C11 0.08636(18) 0.78836(19) 1.00250(10) 0.0443(3) Uani d 1 H H11 -0.0303 0.7369 0.9863 0.053 Uiso calc 1 C C12 0.16329(17) 0.86397(18) 0.93467(10) 0.0426(3) Uani d 1 C C13 0.07305(17) 0.87319(17) 0.84766(10) 0.0392(3) Uani d 1 C C14 0.16886(19) 0.94308(18) 0.78507(11) 0.0441(3) Uani d 1 C C15 -0.0952(2) 0.88897(19) 0.66628(11) 0.0480(3) Uani d 1 C C16 -0.11265(18) 0.81213(18) 0.81775(10) 0.0417(3) Uani d 1 C C17 0.1805(3) 1.0066(3) 0.63158(14) 0.0735(5) Uani d 1 H H17A 0.2704 1.1046 0.6673 0.110 Uiso calc 1 H H17B 0.1053 1.0413 0.5856 0.110 Uiso calc 1 H H17C 0.2307 0.9140 0.5986 0.110 Uiso calc 1 C C18 -0.3720(2) 0.7703(3) 0.69641(14) 0.0674(5) Uani d 1 H H18A -0.3975 0.6558 0.6518 0.101 Uiso calc 1 H H18B -0.4164 0.8507 0.6656 0.101 Uiso calc 1 H H18C -0.4248 0.7668 0.7509 0.101 Uiso calc 1 N N1 0.08167(17) 0.94549(16) 0.69760(9) 0.0479(3) Uani d 1 N N2 -0.18496(15) 0.82765(16) 0.72844(9) 0.0463(3) Uani d 1 O O1 0.25706(15) 0.63579(17) 1.39048(8) 0.0625(3) Uani d 1 O O2 -0.06606(16) 0.46212(14) 1.35161(8) 0.0573(3) Uani d 1 O O3 -0.29489(14) 0.47840(17) 1.20048(9) 0.0638(3) Uani d 1 O O4 0.33028(13) 0.92287(18) 0.96038(8) 0.0611(3) Uani d 1 H H4 0.3661 0.9594 0.9180 0.092 Uiso calc 1 O O5 0.32765(14) 1.00179(16) 0.80691(9) 0.0603(3) Uani d 1 O O6 -0.16669(18) 0.89585(18) 0.58887(8) 0.0693(4) Uani d 1 O O7 -0.20868(13) 0.75253(17) 0.86397(8) 0.0608(3) Uani d 1 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 C1 0.0395(7) 0.0408(7) 0.0361(6) 0.0050(5) 0.0078(5) 0.0095(5) C2 0.0369(7) 0.0482(7) 0.0415(7) 0.0046(5) 0.0054(5) 0.0117(6) C3 0.0455(8) 0.0483(7) 0.0378(7) 0.0118(6) 0.0055(6) 0.0141(6) C4 0.0482(8) 0.0422(7) 0.0418(7) 0.0091(6) 0.0138(6) 0.0164(6) C5 0.0393(7) 0.0475(7) 0.0455(7) 0.0016(6) 0.0092(6) 0.0143(6) C6 0.0398(7) 0.0524(8) 0.0367(7) 0.0038(6) 0.0047(5) 0.0151(6) C7 0.0596(11) 0.1186(17) 0.0669(12) -0.0029(11) -0.0179(9) 0.0429(12) C8 0.0891(14) 0.1140(17) 0.0749(13) 0.0458(13) 0.0456(11) 0.0575(12) C9 0.0363(8) 0.0968(14) 0.0761(12) -0.0053(8) 0.0029(8) 0.0393(10) C10 0.0353(7) 0.0473(7) 0.0413(7) 0.0018(5) 0.0082(5) 0.0111(6) C11 0.0350(7) 0.0537(8) 0.0424(7) -0.0011(6) 0.0078(5) 0.0159(6) C12 0.0327(6) 0.0493(7) 0.0448(7) 0.0012(5) 0.0100(5) 0.0142(6) C13 0.0354(7) 0.0428(7) 0.0409(7) 0.0038(5) 0.0119(5) 0.0142(5) C14 0.0444(8) 0.0436(7) 0.0504(8) 0.0080(6) 0.0194(6) 0.0186(6) C15 0.0592(9) 0.0477(8) 0.0417(7) 0.0173(6) 0.0125(6) 0.0150(6) C16 0.0370(7) 0.0455(7) 0.0425(7) 0.0053(5) 0.0085(5) 0.0138(6) C17 0.0860(13) 0.0876(13) 0.0673(11) 0.0165(11) 0.0381(10) 0.0456(10) C18 0.0459(9) 0.0906(13) 0.0620(10) 0.0097(8) -0.0030(8) 0.0244(9) N1 0.0586(8) 0.0482(7) 0.0462(7) 0.0127(5) 0.0216(6) 0.0224(5) N2 0.0426(7) 0.0535(7) 0.0431(6) 0.0096(5) 0.0064(5) 0.0152(5) O1 0.0543(7) 0.0855(8) 0.0517(6) 0.0084(6) 0.0002(5) 0.0352(6) O2 0.0710(7) 0.0561(6) 0.0581(7) 0.0159(5) 0.0247(6) 0.0309(5) O3 0.0423(6) 0.0871(8) 0.0622(7) -0.0093(5) 0.0059(5) 0.0370(6) O4 0.0330(5) 0.0924(9) 0.0565(7) -0.0072(5) 0.0047(5) 0.0324(6) O5 0.0428(6) 0.0774(8) 0.0696(7) 0.0017(5) 0.0222(5) 0.0362(6) O6 0.0839(9) 0.0855(9) 0.0461(6) 0.0249(7) 0.0099(6) 0.0284(6) O7 0.0348(5) 0.0905(8) 0.0591(7) -0.0065(5) 0.0078(5) 0.0369(6) 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' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle C2 C1 C6 119.47(12) C2 C1 C10 118.69(12) C6 C1 C10 121.83(12) C3 C2 C1 120.32(13) C3 C2 H2 119.8 C1 C2 H2 119.8 O1 C3 C2 124.48(13) O1 C3 C4 115.30(12) C2 C3 C4 120.22(13) O2 C4 C3 119.14(13) O2 C4 C5 121.34(13) C3 C4 C5 119.39(12) O3 C5 C6 124.28(13) O3 C5 C4 115.49(12) C6 C5 C4 120.22(13) C5 C6 C1 120.23(13) C5 C6 H6 119.9 C1 C6 H6 119.9 O1 C7 H7A 109.5 O1 C7 H7B 109.5 H7A C7 H7B 109.5 O1 C7 H7C 109.5 H7A C7 H7C 109.5 H7B C7 H7C 109.5 O2 C8 H8A 109.5 O2 C8 H8B 109.5 H8A C8 H8B 109.5 O2 C8 H8C 109.5 H8A C8 H8C 109.5 H8B C8 H8C 109.5 O3 C9 H9A 109.5 O3 C9 H9B 109.5 H9A C9 H9B 109.5 O3 C9 H9C 109.5 H9A C9 H9C 109.5 H9B C9 H9C 109.5 C11 C10 C1 125.35(13) C11 C10 H10 117.3 C1 C10 H10 117.3 C10 C11 C12 122.86(13) C10 C11 H11 118.6 C12 C11 H11 118.6 O4 C12 C13 120.83(12) O4 C12 C11 114.45(12) C13 C12 C11 124.71(12) C12 C13 C14 118.37(12) C12 C13 C16 122.27(12) C14 C13 C16 119.35(13) O5 C14 N1 118.50(12) O5 C14 C13 122.93(14) N1 C14 C13 118.57(13) O6 C15 N2 122.00(15) O6 C15 N1 121.53(15) N2 C15 N1 116.47(13) O7 C16 N2 118.09(13) O7 C16 C13 126.00(13) N2 C16 C13 115.90(12) N1 C17 H17A 109.5 N1 C17 H17B 109.5 H17A C17 H17B 109.5 N1 C17 H17C 109.5 H17A C17 H17C 109.5 H17B C17 H17C 109.5 N2 C18 H18A 109.5 N2 C18 H18B 109.5 H18A C18 H18B 109.5 N2 C18 H18C 109.5 H18A C18 H18C 109.5 H18B C18 H18C 109.5 C14 N1 C15 123.97(12) C14 N1 C17 118.57(14) C15 N1 C17 117.44(14) C15 N2 C16 125.68(13) C15 N2 C18 116.73(13) C16 N2 C18 117.58(13) C3 O1 C7 117.14(13) C4 O2 C8 116.71(13) C5 O3 C9 117.32(12) C12 O4 H4 109.5 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance C1 C2 1.3926(19) C1 C6 1.3964(19) C1 C10 1.4592(19) C2 C3 1.389(2) C2 H2 0.9300 C3 O1 1.3668(17) C3 C4 1.392(2) C4 O2 1.3713(17) C4 C5 1.400(2) C5 O3 1.3613(17) C5 C6 1.3854(19) C6 H6 0.9300 C7 O1 1.403(2) C7 H7A 0.9600 C7 H7B 0.9600 C7 H7C 0.9600 C8 O2 1.397(2) C8 H8A 0.9600 C8 H8B 0.9600 C8 H8C 0.9600 C9 O3 1.427(2) C9 H9A 0.9600 C9 H9B 0.9600 C9 H9C 0.9600 C10 C11 1.330(2) C10 H10 0.9300 C11 C12 1.4509(19) C11 H11 0.9300 C12 O4 1.3108(17) C12 C13 1.395(2) C13 C14 1.4414(18) C13 C16 1.4545(19) C14 O5 1.2484(18) C14 N1 1.3728(19) C15 O6 1.2115(19) C15 N2 1.377(2) C15 N1 1.388(2) C16 O7 1.2171(17) C16 N2 1.3949(18) C17 N1 1.4651(19) C17 H17A 0.9600 C17 H17B 0.9600 C17 H17C 0.9600 C18 N2 1.464(2) C18 H18A 0.9600 C18 H18B 0.9600 C18 H18C 0.9600 O4 H4 0.8200 loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA O4 H4 O5 . 0.82 1.74 2.4841(15) 150 C11 H11 O7 . 0.93 2.16 2.8044(18) 125 C8 H8B O6 1_556 0.96 2.60 3.341(3) 135 C9 H9C O7 2_467 0.96 2.42 3.3694(19) 170 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 C6 C1 C2 C3 2.1(2) C10 C1 C2 C3 -177.07(13) C1 C2 C3 O1 -179.95(13) C1 C2 C3 C4 1.0(2) O1 C3 C4 O2 -6.8(2) C2 C3 C4 O2 172.34(13) O1 C3 C4 C5 177.24(13) C2 C3 C4 C5 -3.6(2) O2 C4 C5 O3 6.2(2) C3 C4 C5 O3 -177.92(13) O2 C4 C5 C6 -172.77(13) C3 C4 C5 C6 3.1(2) O3 C5 C6 C1 -178.84(14) C4 C5 C6 C1 0.0(2) C2 C1 C6 C5 -2.7(2) C10 C1 C6 C5 176.53(13) C2 C1 C10 C11 176.58(14) C6 C1 C10 C11 -2.6(2) C1 C10 C11 C12 -179.27(13) C10 C11 C12 O4 4.4(2) C10 C11 C12 C13 -176.76(14) O4 C12 C13 C14 2.3(2) C11 C12 C13 C14 -176.48(13) O4 C12 C13 C16 -178.81(13) C11 C12 C13 C16 2.4(2) C12 C13 C14 O5 -2.9(2) C16 C13 C14 O5 178.20(13) C12 C13 C14 N1 177.25(12) C16 C13 C14 N1 -1.7(2) C12 C13 C16 O7 2.1(2) C14 C13 C16 O7 -179.05(15) C12 C13 C16 N2 -179.24(12) C14 C13 C16 N2 -0.35(19) O5 C14 N1 C15 -178.00(13) C13 C14 N1 C15 1.9(2) O5 C14 N1 C17 3.8(2) C13 C14 N1 C17 -176.34(14) O6 C15 N1 C14 179.01(14) N2 C15 N1 C14 0.1(2) O6 C15 N1 C17 -2.7(2) N2 C15 N1 C17 178.30(14) O6 C15 N2 C16 178.65(14) N1 C15 N2 C16 -2.4(2) O6 C15 N2 C18 0.1(2) N1 C15 N2 C18 179.10(14) O7 C16 N2 C15 -178.70(14) C13 C16 N2 C15 2.5(2) O7 C16 N2 C18 -0.2(2) C13 C16 N2 C18 -179.01(14) C2 C3 O1 C7 10.7(2) C4 C3 O1 C7 -170.18(17) C3 C4 O2 C8 106.41(19) C5 C4 O2 C8 -77.7(2) C6 C5 O3 C9 -4.9(2) C4 C5 O3 C9 176.16(15) _cod_database_fobs_code 2242107