#------------------------------------------------------------------------------ #$Date: 2021-05-22 08:05:19 +0300 (Sat, 22 May 2021) $ #$Revision: 265453 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/24/38/2243838.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_2243838 loop_ _publ_author_name 'Abad, Nadeem' 'El Ghayati, Lhoussaine' 'Kalonji Mubengayi, Camille' 'Essassi, El Mokhtar' 'Kaya, Sava\,s' 'Mague, Joel T.' 'Ramli, Youssef' _publ_section_title ; Crystal structure and Hirshfeld surface analysis of 2-(2-oxo-3-phenyl-1,2,3,8a-tetrahydroquinoxalin-1-yl)ethyl acetate ; _journal_coeditor_code VM2249 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first 643 _journal_page_last 646 _journal_paper_doi 10.1107/S2056989021005247 _journal_volume 77 _journal_year 2021 _chemical_formula_iupac 'C18 H16 N2 O3' _chemical_formula_moiety 'C18 H16 N2 O3' _chemical_formula_sum 'C18 H16 N2 O3' _chemical_formula_weight 308.33 _chemical_name_systematic ; 2-(2-Oxo-3-phenyl-1,2,3,8a-tetrahydroquinoxalin-1-yl)ethyl acetate ; _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens difmap _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-2018/1 _cell_angle_alpha 64.019(2) _cell_angle_beta 80.323(2) _cell_angle_gamma 76.952(2) _cell_formula_units_Z 2 _cell_length_a 5.3518(6) _cell_length_b 11.6989(14) _cell_length_c 13.3527(16) _cell_measurement_reflns_used 5207 _cell_measurement_temperature 120(2) _cell_measurement_theta_max 29.2567 _cell_measurement_theta_min 3.0909 _cell_volume 729.83(15) _computing_cell_refinement ; SAINT (Bruker, 2016) ; _computing_data_collection ; APEX3 (Bruker, 2016) ; _computing_data_reduction ; SAINT (Bruker, 2016) ; _computing_molecular_graphics ; DIAMOND (Brandenburg & Putz, 2012) ; _computing_publication_material ; SHELXTL (Sheldrick, 2008) ; _computing_structure_refinement ; SHELXL2018/1 (Sheldrick, 2015b) ; _computing_structure_solution ; SHELXT (Sheldrick, 2015a) ; _diffrn_ambient_temperature 120(2) _diffrn_detector_area_resol_mean 8.3333 _diffrn_measured_fraction_theta_full 0.991 _diffrn_measured_fraction_theta_max 0.977 _diffrn_measurement_device_type 'Bruker SMART APEX CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0279 _diffrn_reflns_av_unetI/netI 0.0323 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_h_min -7 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_number 14193 _diffrn_reflns_theta_full 29.000 _diffrn_reflns_theta_max 29.287 _diffrn_reflns_theta_min 1.702 _diffrn_source 'fine-focus sealed tube' _exptl_absorpt_coefficient_mu 0.097 _exptl_absorpt_correction_T_max 0.99 _exptl_absorpt_correction_T_min 0.87 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; (SADABS; Krause et al., 2015) ; _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.403 _exptl_crystal_density_method 'not measured' _exptl_crystal_description column _exptl_crystal_F_000 324 _exptl_crystal_size_max 0.416 _exptl_crystal_size_mid 0.184 _exptl_crystal_size_min 0.115 _refine_diff_density_max 0.468 _refine_diff_density_min -0.234 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.004 _refine_ls_hydrogen_treatment refall _refine_ls_matrix_type full _refine_ls_number_parameters 272 _refine_ls_number_reflns 3909 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.004 _refine_ls_R_factor_all 0.0619 _refine_ls_R_factor_gt 0.0489 _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^)+(0.0999P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1355 _refine_ls_wR_factor_ref 0.1420 _reflns_number_gt 2929 _reflns_number_total 3909 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file vm2249sup1.cif _cod_data_source_block I _cod_database_code 2243838 _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 0.961 _shelx_estimated_absorpt_t_max 0.989 _shelx_hkl_file ; -1 0 0 346.37 13.40 -1 0 0 338.97 13.40 -1 0 0 350.46 13.40 1 0 0 344.57 13.40 1 0 0 346.97 13.40 1 0 0 345.57 13.40 -2 0 0 5.40 0.50 -2 0 0 5.50 0.40 -2 0 0 6.60 0.50 -2 0 0 5.10 0.40 2 0 0 6.70 0.50 2 0 0 4.90 0.50 2 0 0 6.20 0.40 2 0 0 5.20 0.50 -3 0 0 11.80 0.80 -3 0 0 10.30 0.70 -3 0 0 9.10 0.80 -3 0 0 11.10 0.70 3 0 0 10.30 0.70 3 0 0 10.20 0.90 3 0 0 11.60 0.80 3 0 0 8.30 0.80 -4 0 0 9.20 0.80 -4 0 0 7.00 0.80 4 0 0 8.80 0.90 4 0 0 9.10 1.00 4 0 0 9.70 0.90 -5 0 0 10.10 1.00 5 0 0 12.70 1.10 5 0 0 11.20 1.20 5 0 0 8.90 1.20 -6 0 0 23.70 1.70 6 0 0 22.70 2.10 -7 0 0 33.50 2.40 7 0 0 36.90 3.40 7 -1 0 0.60 2.10 6 -1 0 2.10 1.30 6 -1 0 2.60 1.50 -6 1 0 2.00 0.80 5 -1 0 1.00 0.70 5 -1 0 0.40 0.90 5 -1 0 0.40 1.00 -5 1 0 0.90 0.60 4 -1 0 1.40 0.70 4 -1 0 1.00 0.50 4 -1 0 1.50 0.70 -4 1 0 0.80 0.60 -4 1 0 1.70 0.50 3 -1 0 1.00 0.50 3 -1 0 1.60 0.40 3 -1 0 1.00 0.50 3 -1 0 1.70 0.40 -3 1 0 1.40 0.50 -3 1 0 1.50 0.30 -3 1 0 1.20 0.30 2 -1 0 60.99 2.90 2 -1 0 70.09 2.80 2 -1 0 74.19 2.90 2 -1 0 68.29 2.80 -2 1 0 70.59 2.80 -2 1 0 72.49 2.70 -2 1 0 67.29 2.90 1 -1 0 366.46 14.00 1 -1 0 358.76 14.00 1 -1 0 365.86 14.00 -1 1 0 351.46 14.00 -1 1 0 358.76 14.00 -1 1 0 364.66 14.00 0 1 0 8.40 0.40 0 1 0 8.00 0.40 -1 -1 0 59.99 2.40 -1 -1 0 60.89 2.40 -1 -1 0 58.39 2.40 1 1 0 60.59 2.40 1 1 0 63.39 2.40 1 1 0 57.99 2.40 1 1 0 61.69 2.40 -2 -1 0 0.10 0.20 -2 -1 0 0.20 0.20 -2 -1 0 0.10 0.20 -2 -1 0 0.00 0.20 2 1 0 -0.10 0.20 2 1 0 0.10 0.20 2 1 0 0.20 0.20 2 1 0 0.00 0.30 2 1 0 0.20 0.20 -3 -1 0 7.30 0.70 -3 -1 0 7.00 0.60 -3 -1 0 6.70 0.60 -3 -1 0 5.90 0.60 3 1 0 7.40 0.60 3 1 0 7.20 0.60 3 1 0 5.80 0.70 3 1 0 7.40 0.60 -4 -1 0 2.70 0.50 -4 -1 0 2.40 0.60 4 1 0 3.50 0.60 4 1 0 3.70 0.70 4 1 0 3.10 0.60 4 1 0 4.60 0.80 -5 -1 0 2.00 0.60 5 1 0 1.00 0.90 5 1 0 1.50 0.90 -6 -1 0 0.80 0.80 6 1 0 1.90 1.40 -7 -1 0 1.30 1.30 7 1 0 0.60 2.00 6 -2 0 4.90 1.10 6 -2 0 5.50 1.50 6 -2 0 5.80 1.60 -6 2 0 5.70 0.90 5 -2 0 38.00 2.00 5 -2 0 36.70 2.30 5 -2 0 39.60 2.30 -5 2 0 35.90 1.90 4 -2 0 14.30 1.00 4 -2 0 12.20 1.20 4 -2 0 14.30 1.20 -4 2 0 14.90 0.90 -4 2 0 12.90 1.20 3 -2 0 162.48 6.30 3 -2 0 159.08 6.40 3 -2 0 157.98 6.40 -3 2 0 154.28 6.40 -3 2 0 156.28 6.30 2 -2 0 8.30 0.60 2 -2 0 8.60 0.50 2 -2 0 6.80 0.60 -2 2 0 7.20 0.60 -2 2 0 7.90 0.50 -2 2 0 9.40 0.50 -2 2 0 8.40 0.50 1 -2 0 9319.67 370.66 1 -2 0 9328.37 370.86 1 -2 0 9999.00 371.16 1 -2 0 9380.26 371.06 -1 2 0 9872.41 370.86 -1 2 0 9770.02 371.26 -1 2 0 9511.15 370.66 0 -2 0 825.42 32.70 0 -2 0 872.61 32.70 0 -2 0 850.41 32.70 0 2 0 842.82 32.80 0 2 0 858.61 32.80 0 2 0 830.02 32.70 -1 -2 0 455.95 17.90 1 2 0 466.85 17.90 1 2 0 445.46 18.00 1 2 0 484.05 18.00 -2 -2 0 2.80 0.30 -2 -2 0 3.40 0.40 -2 -2 0 3.70 0.30 2 2 0 2.30 0.30 2 2 0 3.30 0.30 2 2 0 1.90 0.30 2 2 0 3.60 0.50 2 2 0 3.30 0.30 -3 -2 0 118.09 4.40 -3 -2 0 108.39 4.40 -3 -2 0 108.49 4.50 3 2 0 99.59 4.60 3 2 0 112.19 4.50 3 2 0 112.19 4.40 3 2 0 108.29 4.40 3 2 0 112.69 4.40 -4 -2 0 13.80 1.10 -4 -2 0 14.90 1.00 4 2 0 15.90 1.10 4 2 0 14.60 1.20 4 2 0 17.60 1.10 4 2 0 15.00 1.10 -5 -2 0 37.90 2.00 5 2 0 36.80 2.30 -6 -2 0 96.19 4.40 6 2 0 102.49 4.80 -7 -2 0 4.20 1.40 7 2 0 6.20 2.20 6 -3 0 0.00 1.10 6 -3 0 0.40 1.50 -6 3 0 0.20 0.70 5 -3 0 1.70 1.20 5 -3 0 1.40 0.80 5 -3 0 2.10 1.10 -5 3 0 1.70 0.60 4 -3 0 1.20 0.80 4 -3 0 0.50 0.70 4 -3 0 1.20 0.50 -4 3 0 1.20 0.40 -4 3 0 1.50 0.70 3 -3 0 2.10 0.40 3 -3 0 2.30 0.60 3 -3 0 1.70 0.60 -3 3 0 1.80 0.60 -3 3 0 2.00 0.30 2 -3 0 143.29 5.80 2 -3 0 139.89 5.70 2 -3 0 140.19 5.60 -2 3 0 142.49 5.60 -2 3 0 144.99 5.60 -2 3 0 146.69 5.80 -2 3 0 142.89 5.60 1 -3 0 443.26 17.40 1 -3 0 452.45 17.50 1 -3 0 450.05 17.40 -1 3 0 469.75 17.50 -1 3 0 432.86 17.50 0 -3 0 86.59 3.40 0 -3 0 88.39 3.40 0 -3 0 81.59 3.40 0 3 0 89.19 3.50 0 3 0 86.49 3.40 0 3 0 87.29 3.50 -1 -3 0 3.80 0.30 1 3 0 4.10 0.40 1 3 0 3.70 0.40 1 3 0 3.10 0.30 -2 -3 0 0.10 0.20 -2 -3 0 0.20 0.30 -2 -3 0 -0.20 0.20 2 3 0 0.20 0.20 2 3 0 0.10 0.30 2 3 0 0.50 0.40 2 3 0 0.20 0.30 2 3 0 0.30 0.20 -3 -3 0 12.90 0.90 -3 -3 0 13.70 0.80 -3 -3 0 15.50 0.90 3 3 0 16.60 0.80 3 3 0 12.70 0.90 3 3 0 13.20 0.90 3 3 0 15.30 1.10 -4 -3 0 24.50 1.30 -4 -3 0 21.90 1.40 -4 -3 0 27.80 1.30 4 3 0 20.60 1.50 4 3 0 20.20 1.30 4 3 0 20.00 1.30 -5 -3 0 11.20 1.00 5 3 0 9.30 1.40 5 3 0 13.50 1.20 -6 -3 0 23.50 1.90 6 3 0 24.40 2.30 -7 -3 0 0.50 1.60 7 3 0 1.00 1.90 6 -4 0 9.20 1.90 6 -4 0 9.90 1.50 -6 4 0 8.90 1.00 5 -4 0 0.30 0.70 5 -4 0 0.20 1.20 -5 4 0 1.30 0.50 4 -4 0 88.29 3.80 4 -4 0 91.19 4.10 4 -4 0 91.69 4.00 -4 4 0 89.59 3.70 3 -4 0 0.00 0.60 3 -4 0 0.20 0.50 3 -4 0 0.20 0.40 -3 4 0 0.10 0.30 -3 4 0 0.20 0.60 2 -4 0 123.19 5.30 2 -4 0 131.29 5.20 2 -4 0 128.29 5.10 2 -4 0 123.59 5.10 -2 4 0 127.29 5.10 -2 4 0 134.19 5.30 -2 4 0 133.69 5.10 -2 4 0 134.19 5.10 1 -4 0 311.97 12.10 1 -4 0 307.37 12.00 1 -4 0 302.77 12.20 1 -4 0 310.97 12.10 -1 4 0 321.07 12.10 -1 4 0 309.27 12.20 0 -4 0 98.79 3.90 0 -4 0 95.49 3.80 0 -4 0 94.79 3.80 0 4 0 99.89 3.90 0 4 0 99.79 3.90 -1 -4 0 4.10 0.40 -1 -4 0 3.80 0.30 1 4 0 5.10 0.50 1 4 0 4.10 0.30 1 4 0 4.00 0.30 1 4 0 4.50 0.40 -2 -4 0 440.26 16.70 -2 -4 0 427.86 16.70 2 4 0 421.46 16.70 2 4 0 437.96 16.80 2 4 0 419.96 16.80 -3 -4 0 9.60 0.90 -3 -4 0 11.50 0.80 3 4 0 7.50 1.00 3 4 0 12.90 1.00 3 4 0 8.30 0.80 3 4 0 9.80 0.70 -4 -4 0 0.70 0.60 -4 -4 0 -0.10 0.50 -4 -4 0 0.50 0.60 4 4 0 -0.10 0.50 4 4 0 0.40 0.50 4 4 0 0.10 0.60 5 4 0 64.09 3.30 5 4 0 63.09 3.00 6 4 0 0.40 1.30 7 4 0 7.70 2.20 6 -5 0 5.70 2.00 6 -5 0 4.40 1.40 -6 5 0 5.10 0.70 5 -5 0 -0.30 0.80 5 -5 0 0.30 1.30 -5 5 0 -0.30 0.50 4 -5 0 0.20 0.60 4 -5 0 -0.20 0.90 -4 5 0 0.40 0.40 3 -5 0 1.00 0.40 3 -5 0 0.60 0.70 3 -5 0 0.80 0.60 -3 5 0 1.30 0.30 -3 5 0 1.50 0.70 -3 5 0 0.90 0.20 2 -5 0 257.87 10.10 2 -5 0 251.57 10.30 2 -5 0 262.87 10.20 -2 5 0 257.67 10.30 -2 5 0 260.87 10.10 1 -5 0 79.09 3.30 1 -5 0 76.39 3.20 1 -5 0 81.29 3.20 1 -5 0 79.79 3.40 -1 5 0 83.19 3.40 -1 5 0 84.99 3.30 0 -5 0 1.30 0.20 0 -5 0 1.20 0.40 0 -5 0 1.10 0.20 0 5 0 1.70 0.30 0 5 0 1.60 0.40 -1 -5 0 6.10 0.50 -1 -5 0 6.20 0.50 -1 -5 0 7.50 0.50 1 5 0 7.60 0.60 1 5 0 7.70 0.60 1 5 0 7.60 0.40 1 5 0 7.70 0.40 -2 -5 0 19.80 1.00 2 5 0 19.20 0.90 2 5 0 18.90 1.10 2 5 0 20.90 1.10 2 5 0 19.60 1.00 -3 -5 0 10.60 0.80 3 5 0 9.60 0.90 3 5 0 8.80 0.70 3 5 0 8.60 1.00 -4 -5 0 38.50 2.00 -4 -5 0 39.50 1.90 4 5 0 37.70 2.00 4 5 0 35.80 2.10 4 5 0 36.30 1.80 5 5 0 33.60 2.30 5 5 0 31.60 1.90 6 5 0 -0.90 0.90 6 5 0 0.10 1.40 7 5 0 0.10 2.10 5 -6 0 11.20 1.70 5 -6 0 16.80 1.60 4 -6 0 0.80 1.10 4 -6 0 -0.20 0.60 3 -6 0 40.80 1.90 3 -6 0 43.50 2.20 2 -6 0 111.09 4.50 2 -6 0 111.79 4.40 2 -6 0 101.29 4.60 -2 6 0 109.59 4.40 1 -6 0 22.20 1.30 1 -6 0 20.90 1.00 1 -6 0 20.40 1.00 1 -6 0 23.20 1.10 -1 6 0 24.60 1.20 0 -6 0 0.70 0.40 0 -6 0 0.50 0.20 0 -6 0 0.10 0.20 0 6 0 0.50 0.40 0 6 0 1.00 0.40 -1 -6 0 305.57 12.00 -1 -6 0 301.87 11.90 -1 -6 0 290.17 11.90 1 6 0 319.47 12.10 1 6 0 315.07 12.10 -2 -6 0 0.00 0.30 2 6 0 0.00 0.30 2 6 0 0.00 0.40 2 6 0 -0.10 0.50 2 6 0 0.10 0.30 -3 -6 0 19.80 1.10 3 6 0 16.40 1.20 3 6 0 17.00 1.30 3 6 0 15.40 1.00 -4 -6 0 -0.20 0.60 4 6 0 -0.60 0.70 4 6 0 -0.20 0.80 4 6 0 -0.20 0.50 5 6 0 0.00 1.10 5 6 0 0.30 0.70 6 6 0 16.80 2.10 6 6 0 14.70 1.40 7 6 0 19.30 2.10 5 -7 0 0.30 1.70 5 -7 0 0.10 1.00 4 -7 0 10.50 1.00 4 -7 0 9.50 1.50 3 -7 0 47.20 2.60 3 -7 0 49.80 2.20 2 -7 0 10.60 0.70 2 -7 0 9.60 1.10 -2 7 0 8.40 0.90 1 -7 0 1.30 0.70 1 -7 0 1.90 0.40 -1 7 0 1.20 0.50 0 -7 0 79.49 3.30 0 -7 0 82.29 3.30 0 -7 0 84.49 3.50 0 7 0 86.29 3.50 0 7 0 83.59 3.50 -1 -7 0 3.60 0.60 -1 -7 0 2.80 0.40 1 7 0 4.80 0.70 1 7 0 3.20 0.60 -2 -7 0 0.10 0.30 2 7 0 -0.30 0.50 2 7 0 0.10 0.30 2 7 0 0.30 0.30 2 7 0 0.00 0.50 -3 -7 0 55.79 2.50 3 7 0 55.49 2.40 3 7 0 59.69 2.70 3 7 0 52.29 2.70 -4 -7 0 1.90 0.70 4 7 0 2.80 0.60 4 7 0 1.90 1.00 4 7 0 2.70 0.80 -5 -7 0 13.00 1.40 -5 -7 0 12.10 1.20 5 7 0 14.00 1.80 5 7 0 12.40 1.60 5 7 0 13.60 1.30 6 7 0 0.00 1.00 6 7 0 0.20 1.40 5 -8 0 -0.20 1.80 5 -8 0 -0.10 1.10 4 -8 0 7.30 1.00 4 -8 0 7.20 1.50 3 -8 0 16.40 1.70 3 -8 0 15.10 1.10 2 -8 0 26.80 1.80 2 -8 0 26.50 1.40 1 -8 0 0.30 0.70 1 -8 0 0.10 0.40 -1 8 0 0.40 0.60 0 -8 0 34.20 1.50 0 -8 0 34.30 1.80 0 8 0 36.90 1.80 -1 -8 0 5.60 0.50 1 8 0 6.30 0.80 1 8 0 7.00 0.90 -2 -8 0 8.70 0.80 2 8 0 7.10 0.90 2 8 0 9.50 1.00 -3 -8 0 41.70 2.00 3 8 0 42.40 2.20 3 8 0 44.40 2.40 3 8 0 42.10 1.90 -4 -8 0 2.20 0.80 4 8 0 0.60 0.90 4 8 0 0.80 0.50 4 8 0 0.70 0.80 -5 -8 0 5.30 1.00 -5 -8 0 8.30 1.40 5 8 0 5.70 1.40 5 8 0 6.50 0.90 5 8 0 7.30 1.30 6 8 0 4.60 1.20 6 8 0 3.60 1.80 4 -9 0 3.30 1.70 4 -9 0 2.10 1.00 3 -9 0 1.50 1.20 3 -9 0 0.90 0.70 2 -9 0 9.90 1.00 2 -9 0 9.70 1.30 1 -9 0 64.49 2.70 1 -9 0 67.49 3.10 -1 9 0 64.29 3.00 0 -9 0 0.80 0.40 0 -9 0 1.50 0.80 0 9 0 0.80 0.60 -1 -9 0 -0.20 0.40 1 9 0 0.30 0.60 -2 -9 0 22.50 1.20 2 9 0 21.70 1.50 2 9 0 22.50 1.50 -3 -9 0 9.70 0.90 3 9 0 8.40 1.10 3 9 0 11.10 0.80 3 9 0 12.40 1.40 -4 -9 0 23.80 1.60 4 9 0 24.90 1.40 4 9 0 24.40 2.00 4 9 0 25.20 1.90 -5 -9 0 2.30 1.00 -5 -9 0 2.70 1.40 5 9 0 2.90 0.80 5 9 0 2.10 1.20 5 9 0 3.80 1.40 6 9 0 1.90 1.10 6 9 0 3.80 1.90 4 -10 0 1.50 1.10 4 -10 0 1.40 1.90 3 -10 0 0.30 0.80 3 -10 0 1.40 1.40 2 -10 0 11.80 1.10 2 -10 0 10.40 1.50 1 -10 0 0.50 1.00 1 -10 0 0.10 0.50 -1 10 0 0.60 0.80 0 -10 0 0.50 0.50 0 10 0 -0.30 0.70 -1 -10 0 0.20 0.50 1 10 0 0.30 0.70 -2 -10 0 20.40 1.20 2 10 0 19.10 1.60 -3 -10 0 5.10 0.70 3 10 0 5.90 1.20 3 10 0 4.70 1.00 -4 -10 0 1.30 0.80 4 10 0 0.30 1.00 4 10 0 0.50 1.10 4 10 0 1.00 0.60 -5 -10 0 3.10 1.50 -5 -10 0 2.30 1.10 5 10 0 2.60 1.50 5 10 0 2.20 1.30 5 10 0 2.80 0.90 6 10 0 0.80 2.00 3 -11 0 4.30 1.00 3 -11 0 4.00 1.80 2 -11 0 8.30 0.90 2 -11 0 11.70 1.70 1 -11 0 0.30 0.50 1 -11 0 0.00 1.20 -1 11 0 0.30 0.90 0 -11 0 0.40 0.50 0 11 0 0.10 0.80 -1 -11 0 1.70 0.60 1 11 0 0.40 0.80 -2 -11 0 17.00 1.20 2 11 0 14.00 1.40 -3 -11 0 18.30 1.30 3 11 0 16.60 1.60 -4 -11 0 5.20 1.00 4 11 0 4.80 0.60 4 11 0 5.30 1.50 4 11 0 2.90 1.20 -5 -11 0 17.20 1.60 5 11 0 17.60 2.00 5 11 0 17.60 1.40 5 11 0 19.10 2.30 2 -12 0 0.90 0.80 2 -12 0 2.50 1.90 1 -12 0 0.50 0.60 -1 12 0 0.80 1.10 0 -12 0 0.40 0.60 0 12 0 0.30 1.00 -1 -12 0 0.50 0.60 1 12 0 -0.40 1.00 -2 -12 0 2.90 0.70 2 12 0 1.40 1.10 -3 -12 0 5.10 0.90 3 12 0 6.50 1.30 -4 -12 0 21.40 1.90 4 12 0 26.20 2.50 -5 -12 0 0.30 1.30 5 12 0 -0.20 0.70 5 12 0 -0.10 1.70 1 -13 0 0.00 0.90 0 -13 0 -0.10 0.70 0 13 0 -0.40 1.20 -1 -13 0 4.40 0.80 1 13 0 4.30 1.30 -2 -13 0 11.40 1.10 2 13 0 13.40 1.80 -3 -13 0 1.50 0.90 3 13 0 -0.10 1.40 -4 -13 0 1.00 1.10 4 13 0 0.80 1.60 0 -14 0 2.40 0.80 0 14 0 1.80 1.50 -1 -14 0 0.60 0.90 1 14 0 -0.70 1.40 -2 -14 0 0.00 0.90 2 14 0 -0.70 1.40 1 14 -1 2.00 1.80 3 13 -1 0.20 1.40 -3 -13 1 1.10 1.00 2 13 -1 5.70 1.50 -2 -13 1 6.20 1.00 1 13 -1 1.40 1.30 -1 -13 1 1.40 0.80 0 13 -1 28.20 2.70 0 -13 1 34.80 1.80 1 -13 1 10.40 1.10 4 12 -1 3.00 1.60 -4 -12 1 4.60 1.20 3 12 -1 4.70 1.40 -3 -12 1 6.40 1.00 2 12 -1 -0.40 1.00 -2 -12 1 -0.40 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4.80 0.70 -1 7 -3 7.20 0.90 1 -7 3 4.50 0.90 1 -7 3 4.10 0.70 -2 7 -3 2.70 0.80 2 -7 3 4.10 0.90 2 -7 3 4.30 0.40 -3 7 -3 -0.50 0.80 3 -7 3 -0.20 0.90 3 -7 3 0.00 0.40 -4 7 -3 12.90 1.60 4 -7 3 14.70 1.70 4 -7 3 19.00 1.30 5 -7 3 8.60 2.00 5 -7 3 5.30 1.10 6 6 -3 5.50 1.30 6 6 -3 6.20 1.90 5 6 -3 0.50 1.10 5 6 -3 1.70 1.10 5 6 -3 1.30 0.80 -5 -6 3 0.60 1.20 -5 -6 3 1.90 1.10 4 6 -3 0.70 1.00 4 6 -3 0.10 0.80 4 6 -3 1.30 0.50 -4 -6 3 1.10 0.90 3 6 -3 1.20 0.80 3 6 -3 0.90 0.40 3 6 -3 1.10 0.70 -3 -6 3 1.40 0.80 -3 -6 3 1.20 0.50 2 6 -3 2.80 0.60 2 6 -3 3.20 0.80 -2 -6 3 2.50 0.40 1 6 -3 0.40 0.50 1 6 -3 0.30 0.60 -1 -6 3 0.20 0.30 0 6 -3 142.69 5.80 0 6 -3 141.49 5.70 0 6 -3 141.49 5.70 0 -6 3 134.09 5.60 -1 6 -3 -0.20 0.60 -1 6 -3 -0.10 0.50 -1 6 -3 0.20 0.50 1 -6 3 0.00 0.60 1 -6 3 0.00 0.60 -2 6 -3 14.20 1.20 2 -6 3 12.50 1.20 2 -6 3 13.90 0.70 2 -6 3 14.80 1.20 -3 6 -3 54.59 2.80 3 -6 3 52.39 2.70 3 -6 3 64.89 3.60 3 -6 3 51.99 2.30 -4 6 -3 34.80 2.30 4 -6 3 37.70 1.80 4 -6 3 36.30 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0.50 3 10 3 0.40 0.80 3 10 3 0.10 0.80 -4 -10 -3 20.10 1.50 4 10 3 16.90 1.60 4 10 3 21.70 1.80 4 10 3 19.70 1.30 5 10 3 14.40 1.80 5 10 3 17.90 1.50 5 10 3 20.10 2.00 6 10 3 6.70 1.30 6 10 3 13.10 2.10 3 -11 -3 5.20 1.90 3 -11 -3 2.90 1.00 2 -11 -3 2.10 0.80 2 -11 -3 1.20 1.40 1 -11 -3 2.30 0.60 1 -11 -3 2.50 1.20 -1 11 3 2.50 0.80 0 -11 -3 1.00 0.60 0 -11 -3 1.50 1.10 0 11 3 2.60 0.80 -1 -11 -3 59.19 2.60 1 11 3 56.29 2.80 -2 -11 -3 182.58 7.20 2 11 3 172.08 7.40 2 11 3 180.48 7.00 -3 -11 -3 38.90 2.00 3 11 3 36.70 2.20 3 11 3 39.40 1.80 -4 -11 -3 0.00 0.80 4 11 3 0.40 0.60 4 11 3 -0.20 1.00 -5 -11 -3 1.60 1.10 5 11 3 0.20 1.40 5 11 3 1.00 0.80 5 11 3 1.50 1.30 6 11 3 0.20 1.90 6 11 3 -0.10 1.20 3 -12 -3 1.00 2.00 3 -12 -3 0.20 1.10 2 -12 -3 7.40 1.80 2 -12 -3 8.30 1.10 1 -12 -3 3.10 1.40 1 -12 -3 1.60 0.70 -1 12 3 1.70 1.00 0 -12 -3 18.90 1.40 0 12 3 21.80 1.70 -1 -12 -3 33.70 1.70 1 12 3 30.60 2.00 -2 -12 -3 7.30 0.80 2 12 3 8.00 1.10 -3 -12 -3 20.50 1.50 3 12 3 20.20 1.10 3 12 3 19.60 1.80 -4 -12 -3 2.20 0.90 4 12 3 1.70 0.60 4 12 3 2.30 1.10 -5 -12 -3 0.20 1.20 5 12 3 1.20 0.80 5 12 3 -0.10 1.40 2 -13 -3 0.30 1.90 2 -13 -3 0.10 0.90 1 -13 -3 -0.20 1.60 1 -13 -3 0.70 0.70 -1 13 3 -0.90 1.10 0 -13 -3 29.60 1.80 0 13 3 30.90 2.20 -1 -13 -3 157.08 6.20 1 13 3 144.69 6.50 -2 -13 -3 42.20 2.20 2 13 3 40.30 2.60 -3 -13 -3 0.00 0.80 3 13 3 0.20 1.10 -4 -13 -3 1.50 1.00 4 13 3 -0.40 1.30 4 13 3 0.30 0.60 -5 -13 -3 3.30 1.40 5 13 3 2.50 1.10 5 13 3 2.30 1.70 1 -14 -3 5.10 1.10 0 -14 -3 94.39 4.10 0 14 3 87.49 4.40 -1 -14 -3 8.40 1.00 1 14 3 8.90 1.50 -2 -14 -3 17.20 1.60 2 14 3 13.00 1.70 -3 -14 -3 1.80 1.00 3 14 3 2.20 1.40 -4 -14 -3 -0.80 1.10 4 14 3 -0.70 1.50 0 15 3 15.20 2.00 -1 -15 -3 6.40 1.10 1 15 3 5.10 1.50 -2 -15 -3 -0.20 1.00 2 15 3 -0.50 1.40 2 12 -4 4.40 1.60 -2 -12 4 4.30 1.00 -2 -12 4 3.80 1.80 1 12 -4 2.40 1.50 -1 -12 4 1.10 1.70 -1 -12 4 1.20 0.70 0 12 -4 1.30 1.50 0 -12 4 0.80 0.70 0 -12 4 1.90 1.80 3 11 -4 0.00 1.30 -3 -11 4 0.70 0.90 -3 -11 4 0.00 1.50 2 11 -4 3.50 1.30 -2 -11 4 2.70 0.80 -2 -11 4 3.80 1.50 1 11 -4 19.40 2.10 -1 -11 4 19.10 1.30 0 11 -4 7.10 1.40 0 -11 4 6.40 0.60 2 -11 4 23.80 1.40 4 10 -4 3.80 1.50 4 10 -4 3.20 1.70 -4 -10 4 2.20 1.60 3 10 -4 0.70 1.20 3 10 -4 0.60 1.40 -3 -10 4 0.20 1.40 -3 -10 4 0.40 0.70 2 10 -4 -0.30 1.00 2 10 -4 0.40 1.10 -2 -10 4 0.50 0.70 -2 -10 4 0.80 1.20 1 10 -4 -0.10 1.00 -1 -10 4 -0.20 0.50 0 10 -4 7.10 1.20 0 -10 4 8.10 0.70 2 -10 4 0.70 1.50 2 -10 4 1.00 0.60 3 -10 4 3.30 0.90 3 -10 4 4.60 2.10 5 9 -4 42.00 3.20 5 9 -4 41.00 3.40 5 9 -4 42.40 2.10 -5 -9 4 41.00 2.80 -5 -9 4 38.40 3.50 4 9 -4 -0.10 1.20 4 9 -4 1.00 1.50 -4 -9 4 0.50 1.40 3 9 -4 3.30 1.30 3 9 -4 5.70 1.20 -3 -9 4 5.50 0.80 -3 -9 4 3.90 1.30 2 9 -4 73.89 3.70 2 9 -4 75.09 3.60 -2 -9 4 71.99 3.60 -2 -9 4 70.09 3.10 1 9 -4 56.09 2.90 1 9 -4 54.19 3.00 -1 -9 4 57.59 2.40 0 9 -4 0.30 0.80 0 -9 4 0.20 0.40 -1 9 -4 41.70 2.80 -1 9 -4 36.30 2.30 -2 9 -4 103.89 4.80 2 -9 4 103.49 4.20 2 -9 4 109.69 4.90 -3 9 -4 1.70 1.30 3 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0.90 3 -6 4 2.60 1.00 3 -6 4 1.80 0.90 3 -6 4 3.00 0.50 -4 6 -4 29.50 2.20 4 -6 4 30.90 2.20 4 -6 4 31.50 1.60 -5 6 -4 -0.30 1.30 5 -6 4 0.20 1.50 5 -6 4 0.10 0.90 6 5 -4 5.70 1.90 6 5 -4 3.70 1.10 5 5 -4 4.30 0.80 5 5 -4 2.70 1.30 -5 -5 4 5.90 1.40 -5 -5 4 5.30 1.20 4 5 -4 2.80 0.60 4 5 -4 2.00 1.10 4 5 -4 1.80 0.90 -4 -5 4 3.30 1.00 -4 -5 4 3.20 0.80 3 5 -4 37.70 2.30 3 5 -4 46.30 2.20 3 5 -4 43.30 1.90 -3 -5 4 42.80 2.30 2 5 -4 4.10 0.40 2 5 -4 4.50 0.30 2 5 -4 5.30 0.80 2 5 -4 4.70 0.90 -2 -5 4 4.60 0.80 -2 -5 4 4.50 0.50 1 5 -4 0.30 0.30 1 5 -4 0.90 0.50 1 5 -4 0.40 0.60 -1 -5 4 0.30 0.60 -1 -5 4 0.30 0.30 0 5 -4 0.80 0.40 0 5 -4 1.10 0.50 0 5 -4 1.20 0.60 -1 5 -4 0.30 0.50 -1 5 -4 0.30 0.50 -1 5 -4 0.20 0.60 1 -5 4 0.00 0.50 -2 5 -4 12.50 1.30 -2 5 -4 16.40 1.20 2 -5 4 13.00 1.20 2 -5 4 14.90 0.70 -3 5 -4 17.90 1.50 3 -5 4 20.70 1.50 3 -5 4 19.20 1.60 3 -5 4 19.50 1.00 -4 5 -4 0.10 0.90 4 -5 4 0.20 1.00 4 -5 4 0.30 0.50 4 -5 4 0.20 1.00 -5 5 -4 0.30 1.20 5 -5 4 0.30 0.80 5 -5 4 0.50 1.30 6 4 -4 5.20 1.70 6 4 -4 4.10 1.20 5 4 -4 4.10 1.30 5 4 -4 2.80 0.80 -5 -4 4 2.40 1.60 4 4 -4 29.00 2.10 4 4 -4 30.60 1.60 -4 -4 4 30.80 1.70 -4 -4 4 31.50 2.00 3 4 -4 0.20 0.40 3 4 -4 0.10 0.60 3 4 -4 0.50 0.60 -3 -4 4 0.40 0.50 -3 -4 4 0.40 0.60 2 4 -4 0.40 0.50 2 4 -4 0.10 0.30 2 4 -4 0.30 0.60 2 4 -4 0.50 0.30 -2 -4 4 0.10 0.50 -2 -4 4 0.50 0.30 1 4 -4 49.00 2.10 1 4 -4 48.90 1.90 1 4 -4 44.70 2.20 -1 -4 4 42.40 2.10 -1 -4 4 43.40 1.90 -1 -4 4 42.10 1.90 0 4 -4 12.90 0.80 0 4 -4 12.10 0.90 0 4 -4 12.30 1.00 0 -4 4 10.30 0.90 -1 4 -4 25.10 1.40 -1 4 -4 25.70 1.30 -1 4 -4 27.60 1.30 1 -4 4 22.60 1.30 1 -4 4 24.80 1.40 -2 4 -4 9.00 0.90 -2 4 -4 8.00 0.80 2 -4 4 7.20 0.50 2 -4 4 7.90 0.80 2 -4 4 7.30 0.80 2 -4 4 7.90 0.50 -3 4 -4 160.38 6.70 3 -4 4 157.28 6.40 3 -4 4 170.08 6.70 -4 4 -4 -0.60 0.80 4 -4 4 0.30 0.90 4 -4 4 0.30 0.50 4 -4 4 0.10 0.90 -5 4 -4 9.40 1.40 5 -4 4 9.50 1.00 5 -4 4 10.40 1.50 5 -4 4 11.40 1.60 -6 4 -4 0.90 1.60 6 -4 4 -0.80 1.70 6 -4 4 -0.10 1.10 6 3 -4 1.40 1.60 6 3 -4 2.20 1.20 5 3 -4 20.00 1.70 5 3 -4 18.90 1.80 4 3 -4 6.60 0.80 4 3 -4 8.10 1.10 -4 -3 4 6.80 1.00 -4 -3 4 8.10 0.90 3 3 -4 -0.10 0.70 3 3 -4 0.40 0.40 3 3 -4 0.30 0.60 -3 -3 4 -0.30 0.60 -3 -3 4 -0.30 0.50 2 3 -4 22.60 1.40 2 3 -4 23.00 1.00 2 3 -4 23.60 1.10 2 3 -4 22.00 1.10 2 3 -4 20.10 1.30 -2 -3 4 21.70 1.10 -2 -3 4 24.20 1.30 1 3 -4 21.70 1.00 1 3 -4 21.60 1.10 1 3 -4 20.90 1.20 -1 -3 4 19.40 1.00 -1 -3 4 18.10 1.10 -1 -3 4 18.70 0.90 0 3 -4 0.10 0.30 0 3 -4 0.00 0.40 0 3 -4 0.40 0.40 0 -3 4 0.20 0.10 0 -3 4 0.40 0.40 -1 3 -4 2.90 0.40 -1 3 -4 2.30 0.50 -1 3 -4 2.00 0.40 1 -3 4 2.10 0.40 1 -3 4 2.00 0.50 -2 3 -4 184.08 7.10 -2 3 -4 184.68 7.30 2 -3 4 178.68 7.30 2 -3 4 179.38 7.10 2 -3 4 177.48 7.00 2 -3 4 176.68 7.00 -3 3 -4 31.60 1.80 3 -3 4 34.40 1.90 3 -3 4 35.50 1.50 -4 3 -4 0.30 0.70 4 -3 4 -0.10 0.80 4 -3 4 0.20 0.80 4 -3 4 0.70 0.50 -5 3 -4 6.00 1.30 5 -3 4 3.30 0.80 5 -3 4 3.30 1.20 5 -3 4 4.00 1.30 -6 3 -4 0.90 1.40 6 -3 4 1.10 1.60 6 -3 4 1.20 1.00 6 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15 11.70 1.60 -4 -10 -15 7.60 1.30 -4 -10 -15 6.10 1.80 1 -11 -15 1.80 1.90 -1 11 15 2.30 1.40 -1 11 15 2.10 1.50 0 -11 -15 4.40 1.80 0 11 15 5.20 1.40 -1 -11 -15 13.00 1.90 1 11 15 10.40 1.60 -2 -11 -15 1.40 1.50 2 11 15 1.70 1.30 -3 -11 -15 19.70 2.10 -3 -11 -15 10.10 1.70 3 11 15 14.50 1.80 -4 -11 -15 4.40 1.50 -4 -11 -15 5.00 1.80 -1 12 15 0.90 1.40 -1 12 15 -0.20 1.80 0 -12 -15 3.00 1.80 0 12 15 3.60 1.50 0 12 15 4.20 1.30 -1 -12 -15 22.20 2.40 1 12 15 15.70 1.90 1 12 15 14.40 1.60 -2 -12 -15 7.60 1.90 2 12 15 7.30 1.60 -3 -12 -15 0.50 1.70 3 12 15 -0.40 1.30 -4 -12 -15 8.10 2.10 0 -13 -15 1.50 2.40 0 13 15 2.30 1.20 -1 -13 -15 0.00 2.10 1 13 15 -0.20 1.10 1 13 15 2.10 1.60 -2 -13 -15 18.70 2.30 2 13 15 15.50 2.00 2 13 15 18.00 1.70 -3 -13 -15 14.90 2.30 3 13 15 14.80 2.10 -2 -14 -15 4.00 2.20 2 14 15 4.80 1.30 -1 0 16 14.60 1.60 0 0 -16 9.50 2.10 0 0 16 10.10 1.20 0 0 16 12.30 2.20 -1 0 -16 0.50 1.80 -1 0 -16 -0.10 1.50 1 0 16 -0.20 1.80 1 0 16 0.90 0.90 1 0 16 1.40 1.80 -2 0 -16 0.30 1.60 1 -1 -16 57.59 3.80 -1 1 16 63.39 3.20 -1 1 16 62.99 4.10 0 -1 -16 30.30 2.90 0 1 16 33.90 3.20 0 1 16 31.60 2.10 -1 -1 -16 4.60 1.80 -1 -1 -16 5.00 1.50 1 1 16 7.00 1.70 1 1 16 6.90 1.10 1 1 16 4.90 1.80 -2 -1 -16 27.50 2.60 -2 -1 -16 31.10 2.70 2 1 16 32.80 2.00 2 1 16 32.70 2.80 2 -2 -16 13.90 2.30 -2 2 16 15.70 1.70 1 -2 -16 8.20 1.90 1 -2 -16 6.40 0.90 -1 2 16 8.50 1.30 -1 2 16 8.00 1.70 0 -2 -16 1.20 1.40 0 -2 -16 0.70 1.50 0 2 16 0.90 0.90 0 2 16 1.20 1.50 -1 -2 -16 0.00 1.50 -1 -2 -16 -0.40 1.40 1 2 16 -0.40 0.80 1 2 16 0.00 1.50 1 2 16 -0.50 1.40 -2 -2 -16 7.80 1.60 -2 -2 -16 6.50 1.80 2 2 16 10.70 1.80 2 2 16 10.20 1.10 -3 -2 -16 0.50 1.40 3 2 16 0.40 1.50 3 2 16 0.10 1.00 2 -3 -16 40.30 2.60 2 -3 -16 44.70 3.50 -2 3 16 48.70 3.90 1 -3 -16 33.00 2.70 1 -3 -16 28.40 1.80 -1 3 16 29.30 2.80 -1 3 16 27.40 2.10 0 -3 -16 18.30 2.10 0 -3 -16 19.10 1.30 0 -3 -16 19.40 2.10 0 3 16 13.60 1.90 0 3 16 20.80 1.70 0 3 16 20.50 2.30 -1 -3 -16 2.70 1.40 -1 -3 -16 0.90 1.40 -1 -3 -16 2.20 0.50 1 3 16 1.10 1.30 1 3 16 3.70 1.00 1 3 16 2.30 1.40 -2 -3 -16 13.90 2.00 -2 -3 -16 19.10 2.00 2 3 16 17.00 2.00 2 3 16 16.70 1.50 -3 -3 -16 6.40 1.60 3 3 16 5.20 1.70 3 3 16 7.10 1.10 2 -4 -16 0.80 1.00 -2 4 16 -0.90 1.60 1 -4 -16 8.00 1.70 1 -4 -16 7.00 1.70 1 -4 -16 5.50 1.00 -1 4 16 5.30 1.60 -1 4 16 10.80 1.70 0 -4 -16 1.70 1.40 0 -4 -16 1.70 0.80 0 -4 -16 0.60 1.30 0 4 16 1.50 0.90 0 4 16 0.60 1.30 0 4 16 1.50 1.40 -1 -4 -16 -0.90 1.20 -1 -4 -16 -0.50 1.20 -1 -4 -16 0.10 0.60 1 4 16 -0.30 0.90 1 4 16 1.00 1.30 1 4 16 0.00 1.20 -2 -4 -16 7.10 0.70 -2 -4 -16 7.00 1.50 2 4 16 7.50 1.10 2 4 16 7.00 1.70 2 4 16 7.10 1.60 -3 -4 -16 17.00 1.90 -3 -4 -16 12.90 1.00 3 4 16 12.20 1.80 3 4 16 11.60 1.30 4 4 16 0.50 1.70 4 4 16 0.60 1.10 2 -5 -16 3.90 1.20 -2 5 16 2.40 1.80 1 -5 -16 5.90 1.70 1 -5 -16 5.20 1.10 -1 5 16 7.40 1.70 0 -5 -16 5.90 1.50 0 -5 -16 7.00 1.60 0 -5 -16 7.80 1.00 0 5 16 7.00 1.50 0 5 16 4.30 1.50 0 5 16 4.20 1.00 -1 -5 -16 5.00 1.50 -1 -5 -16 5.40 0.80 -1 -5 -16 5.30 1.40 1 5 16 6.30 1.40 1 5 16 4.90 1.00 1 5 16 9.20 1.60 -2 -5 -16 1.90 0.70 -2 -5 -16 2.80 1.40 2 5 16 3.30 1.00 2 5 16 2.90 1.30 2 5 16 3.90 1.50 -3 -5 -16 3.40 1.50 -3 -5 -16 2.10 0.70 3 5 16 2.90 1.00 3 5 16 4.10 1.50 -4 -5 -16 0.40 1.40 -4 -5 -16 0.40 0.70 4 5 16 1.10 1.60 4 5 16 0.20 1.10 2 -6 -16 8.80 1.40 2 -6 -16 8.70 2.10 -2 6 16 6.20 1.80 1 -6 -16 0.50 1.50 1 -6 -16 0.00 0.90 -1 6 16 0.40 1.40 0 -6 -16 1.70 1.40 0 -6 -16 1.10 0.90 0 6 16 -0.10 1.10 -1 -6 -16 7.00 1.00 -1 -6 -16 7.80 1.80 -1 -6 -16 10.20 1.60 1 6 16 7.60 1.50 1 6 16 12.90 1.30 1 6 16 13.30 1.70 -2 -6 -16 2.30 0.80 -2 -6 -16 2.70 1.30 2 6 16 2.30 1.30 2 6 16 2.80 1.30 2 6 16 2.70 1.00 -3 -6 -16 3.60 1.50 -3 -6 -16 3.40 0.80 3 6 16 2.60 1.40 3 6 16 2.70 1.00 -4 -6 -16 14.90 1.40 -4 -6 -16 16.10 2.10 4 6 16 14.70 2.10 4 6 16 15.70 1.50 2 -7 -16 0.60 1.30 2 -7 -16 0.70 2.00 -2 7 16 0.20 1.60 1 -7 -16 4.10 1.70 1 -7 -16 3.70 1.10 -1 7 16 4.70 1.50 0 -7 -16 3.30 1.00 0 -7 -16 2.20 1.50 0 7 16 3.00 1.40 -1 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0 10 16 6.40 1.50 -1 -10 -16 64.09 3.50 -1 -10 -16 66.79 3.80 1 10 16 66.39 3.60 -2 -10 -16 3.60 1.50 -2 -10 -16 7.20 1.30 2 10 16 5.30 1.50 -3 -10 -16 1.30 1.60 -3 -10 -16 0.00 1.00 3 10 16 1.00 1.40 -4 -10 -16 5.20 1.90 -4 -10 -16 2.50 1.20 0 -11 -16 12.50 2.30 0 11 16 15.40 2.00 -1 -11 -16 1.20 1.60 1 11 16 1.50 1.40 -2 -11 -16 7.60 1.90 2 11 16 12.00 1.70 -3 -11 -16 5.10 1.80 -3 -11 -16 4.30 1.30 3 11 16 7.70 1.70 -4 -11 -16 -0.60 1.40 -4 -11 -16 -0.80 2.00 -1 -12 -16 1.00 1.80 1 12 16 1.10 1.50 -2 -12 -16 1.20 1.90 2 12 16 2.60 1.60 -3 -12 -16 3.70 2.00 3 12 16 2.70 1.60 1 13 16 3.80 1.40 -2 -13 -16 0.50 2.10 2 13 16 0.40 2.60 0 -2 -17 1.20 1.90 0 2 17 0.40 1.10 0 2 17 0.80 1.80 0 2 17 1.10 1.80 -1 -2 -17 0.10 1.70 -1 -2 -17 0.20 1.60 1 2 17 0.70 1.70 1 2 17 -0.10 1.70 1 2 17 -0.30 1.00 -2 -2 -17 43.50 3.10 2 2 17 46.70 5.00 1 -3 -17 40.10 3.40 -1 3 17 35.70 2.60 0 -3 -17 2.30 1.70 0 -3 -17 2.60 0.70 0 -3 -17 2.60 1.90 0 3 17 4.50 1.80 0 3 17 1.90 1.10 0 3 17 3.40 1.70 -1 -3 -17 5.40 1.60 -1 -3 -17 3.60 1.70 1 3 17 5.10 1.20 1 3 17 4.90 1.70 1 3 17 7.30 1.90 -2 -3 -17 6.60 1.70 -2 -3 -17 5.30 1.90 2 3 17 7.70 1.20 2 3 17 4.60 1.90 1 -4 -17 4.10 1.10 1 -4 -17 7.40 2.60 -1 4 17 5.10 2.00 0 -4 -17 0.70 0.80 0 -4 -17 1.20 1.60 0 -4 -17 1.60 1.50 0 4 17 1.10 1.00 0 4 17 1.20 1.60 0 4 17 0.70 1.70 -1 -4 -17 45.00 3.10 -1 -4 -17 39.20 2.00 -1 -4 -17 41.60 2.90 1 4 17 42.20 2.50 1 4 17 42.20 3.10 1 4 17 39.70 2.90 -2 -4 -17 0.10 0.50 -2 -4 -17 0.10 1.50 2 4 17 -0.10 1.00 2 4 17 -0.40 1.60 3 4 17 17.70 2.30 3 4 17 22.10 2.00 1 -5 -17 7.30 1.20 1 -5 -17 10.70 2.00 -1 5 17 7.70 2.00 0 -5 -17 8.50 1.10 0 -5 -17 10.30 1.80 0 5 17 7.90 1.80 0 5 17 11.20 2.20 -1 -5 -17 3.50 1.50 -1 -5 -17 6.00 1.70 -1 -5 -17 3.80 0.80 1 5 17 3.90 1.10 1 5 17 3.50 1.60 1 5 17 4.10 1.50 -2 -5 -17 5.20 0.80 -2 -5 -17 7.00 1.70 2 5 17 11.00 1.40 2 5 17 7.80 1.70 2 5 17 5.80 1.70 -3 -5 -17 0.30 1.60 -3 -5 -17 0.40 0.70 3 5 17 0.40 1.10 3 5 17 1.50 1.70 1 -6 -17 2.20 1.80 1 -6 -17 2.30 1.20 -1 6 17 3.20 1.80 0 -6 -17 9.70 1.20 0 -6 -17 10.20 1.80 0 6 17 11.50 1.90 -1 -6 -17 3.00 1.50 -1 -6 -17 2.50 0.90 1 6 17 4.30 1.60 -2 -6 -17 3.00 0.90 -2 -6 -17 3.50 1.60 2 6 17 4.90 1.20 2 6 17 5.60 1.60 2 6 17 4.40 1.50 -3 -6 -17 23.60 2.50 -3 -6 -17 21.70 1.60 3 6 17 24.30 2.60 3 6 17 23.00 2.10 1 -7 -17 1.40 1.80 1 -7 -17 1.80 1.30 -1 7 17 2.00 1.60 0 -7 -17 -0.20 1.40 0 -7 -17 -0.10 1.00 0 7 17 -0.20 1.50 -1 -7 -17 4.10 1.10 -1 -7 -17 4.20 1.50 1 7 17 5.10 1.50 -2 -7 -17 10.70 1.20 -2 -7 -17 10.80 1.80 2 7 17 16.20 1.90 -3 -7 -17 2.00 1.60 -3 -7 -17 3.70 0.90 3 7 17 3.80 1.70 1 -8 -17 -0.60 1.80 1 -8 -17 0.30 1.30 0 -8 -17 0.90 1.10 0 -8 -17 2.20 1.70 0 8 17 0.30 1.40 -1 -8 -17 2.50 1.60 -1 -8 -17 3.00 1.10 1 8 17 4.20 1.50 -2 -8 -17 29.40 2.10 -2 -8 -17 28.30 2.60 2 8 17 36.10 2.80 -3 -8 -17 3.40 1.80 -3 -8 -17 3.10 1.10 1 -9 -17 -0.70 1.40 0 -9 -17 0.70 1.30 0 -9 -17 0.20 1.70 0 9 17 0.30 1.30 -1 -9 -17 15.80 2.10 -1 -9 -17 20.70 2.10 1 9 17 20.00 2.10 -2 -9 -17 14.10 1.50 -2 -9 -17 17.20 2.20 2 9 17 14.90 1.90 -3 -9 -17 13.00 2.10 -3 -9 -17 12.30 1.50 0 -10 -17 3.10 1.80 0 -10 -17 0.60 1.40 0 10 17 1.80 1.50 -1 -10 -17 2.10 1.80 -1 -10 -17 1.90 1.30 1 10 17 1.20 1.40 -2 -10 -17 1.10 1.20 -2 -10 -17 0.50 1.70 2 10 17 0.70 1.50 -3 -10 -17 22.10 2.40 -3 -10 -17 21.80 2.20 3 10 17 26.40 3.70 -1 -11 -17 16.40 2.60 1 11 17 15.40 2.00 -2 -11 -17 0.40 1.80 -2 -11 -17 0.70 1.40 2 11 17 -0.10 1.50 -3 -11 -17 7.40 1.50 3 11 17 8.60 2.00 1 4 18 3.50 2.00 1 4 18 2.00 1.90 -1 -5 -18 85.59 4.60 -1 -5 -18 81.29 4.40 -1 -5 -18 65.19 3.90 1 5 18 80.59 4.00 1 5 18 83.39 4.60 1 5 18 85.29 4.50 -2 -5 -18 17.60 1.50 2 5 18 16.50 2.30 2 5 18 18.50 1.80 0 -6 -18 38.30 3.20 -1 -6 -18 3.30 1.10 -1 -6 -18 4.70 1.70 1 6 18 5.10 1.80 2 6 18 24.20 2.80 2 6 18 26.80 2.50 2 6 18 17.50 2.60 0 -7 -18 4.10 2.00 -1 -7 -18 12.80 2.10 -1 -7 -18 12.30 1.50 1 7 18 11.40 2.00 2 7 18 5.10 1.90 -1 -8 -18 15.20 1.60 -1 -8 -18 13.00 2.70 1 8 18 14.10 2.00 2 8 18 1.20 1.70 -1 -9 -18 1.40 1.30 1 9 18 1.70 1.80 -2 -9 -18 9.70 2.20 2 9 18 6.40 1.90 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 16973 _shelx_res_file ; TITL JTM1038_0m_a.res in P-1 JTM1038_0m_a.res created by SHELXL-2018/1 at 15:27:49 on 19-Dec-2018 REM Old TITL JTM1038_0m in P-1 REM SHELXT solution in P-1 REM R1 0.116, Rweak 0.002, Alpha 0.026, Orientation as input REM Formula found by SHELXT: C18 N2 O3 CELL 0.71073 5.3518 11.6989 13.3527 64.019 80.323 76.952 ZERR 2.000 0.0006 0.0014 0.0016 0.002 0.002 0.002 LATT 1 SFAC C H N O UNIT 36 32 4 6 TEMP -153 SIZE 0.115 0.184 0.416 L.S. 5 BOND $H LIST 4 FMAP 2 PLAN 5 CONF HTAB C5 O3 EQIV $1 x-1, y, z HTAB C16 O3_$1 ACTA 58 MPLA N1 C15 C16 O2 MPLA 9 N2 > C8 N1 MPLA C9 > C14 WGHT 0.099900 FVAR 0.60419 O1 4 0.240478 0.113473 0.455387 11.00000 0.03673 0.03287 = 0.01859 -0.00800 0.00100 -0.01779 O2 4 0.425818 0.242896 0.686908 11.00000 0.03155 0.03351 = 0.01923 -0.01355 0.00163 -0.01231 O3 4 0.742965 0.360373 0.629400 11.00000 0.03086 0.03974 = 0.02816 -0.01747 0.00223 -0.01450 N1 3 0.527493 0.248895 0.402714 11.00000 0.02484 0.02409 = 0.01600 -0.00942 0.00078 -0.00821 N2 3 0.469525 0.315575 0.180529 11.00000 0.02302 0.02028 = 0.01947 -0.00968 -0.00014 -0.00442 C1 1 0.619335 0.377043 0.208432 11.00000 0.02115 0.02086 = 0.01884 -0.01023 0.00067 -0.00400 C2 1 0.748833 0.470878 0.123072 11.00000 0.02672 0.02238 = 0.01913 -0.00887 0.00116 -0.00501 H2 2 0.730531 0.491927 0.045413 11.00000 0.03339 C3 1 0.905704 0.531346 0.147908 11.00000 0.02822 0.02209 = 0.02364 -0.00797 0.00392 -0.00813 H3 2 0.998847 0.594040 0.089827 11.00000 0.02517 C4 1 0.933225 0.501058 0.259844 11.00000 0.02385 0.02472 = 0.02804 -0.01472 -0.00049 -0.00627 H4 2 1.042658 0.546244 0.275737 11.00000 0.02258 C5 1 0.806960 0.409675 0.345515 11.00000 0.02409 0.02556 = 0.02197 -0.01268 -0.00039 -0.00511 H5 2 0.835321 0.389818 0.423417 11.00000 0.03488 C6 1 0.652707 0.345081 0.320816 11.00000 0.02035 0.02048 = 0.01853 -0.00907 0.00167 -0.00429 C7 1 0.362362 0.190249 0.379288 11.00000 0.02372 0.02164 = 0.01913 -0.00966 0.00018 -0.00632 C8 1 0.349608 0.227027 0.258070 11.00000 0.02094 0.02011 = 0.01782 -0.00921 -0.00135 -0.00294 C9 1 0.201760 0.161131 0.220935 11.00000 0.02249 0.02000 = 0.02168 -0.00969 -0.00384 -0.00203 C10 1 0.237637 0.182938 0.107824 11.00000 0.03378 0.02759 = 0.02227 -0.01100 -0.00184 -0.01050 H10 2 0.364575 0.238501 0.060191 11.00000 0.03959 C11 1 0.100664 0.128523 0.066087 11.00000 0.04150 0.03163 = 0.02462 -0.01415 -0.00605 -0.00956 H11 2 0.131496 0.147459 -0.016426 11.00000 0.04473 C12 1 -0.074593 0.050417 0.135634 11.00000 0.03225 0.02854 = 0.03728 -0.01882 -0.00884 -0.00595 H12 2 -0.174142 0.011272 0.106722 11.00000 0.02566 C13 1 -0.106938 0.025745 0.247727 11.00000 0.02658 0.02692 = 0.03366 -0.01372 -0.00085 -0.00853 H13 2 -0.228848 -0.025451 0.292473 11.00000 0.03004 C14 1 0.028389 0.080229 0.290773 11.00000 0.02350 0.02428 = 0.02464 -0.01090 -0.00088 -0.00489 H14 2 -0.003972 0.057853 0.369669 11.00000 0.02996 C15 1 0.568170 0.204051 0.521089 11.00000 0.02645 0.02473 = 0.01699 -0.00889 -0.00069 -0.00680 H15A 2 0.750776 0.208436 0.523258 11.00000 0.01884 H15B 2 0.546004 0.115718 0.560587 11.00000 0.02272 C16 1 0.379003 0.286591 0.570988 11.00000 0.02538 0.03087 = 0.02018 -0.01225 -0.00113 -0.00691 H16A 2 0.387997 0.377282 0.528746 11.00000 0.02701 H16B 2 0.200311 0.275032 0.571781 11.00000 0.02408 C17 1 0.617745 0.288000 0.703941 11.00000 0.02455 0.02944 = 0.02405 -0.01612 -0.00026 -0.00373 C18 1 0.650845 0.239443 0.825498 11.00000 0.03878 0.03726 = 0.02295 -0.01589 -0.00532 -0.00337 H18A 2 0.545166 0.305401 0.847688 11.00000 0.08453 H18B 2 0.599688 0.157932 0.869209 11.00000 0.06322 H18C 2 0.828965 0.228922 0.838581 11.00000 0.06044 HKLF 4 REM JTM1038_0m_a.res in P-1 REM R1 = 0.0489 for 2929 Fo > 4sig(Fo) and 0.0619 for all 3909 data REM 272 parameters refined using 0 restraints END WGHT 0.0999 0.0000 REM Highest difference peak 0.468, deepest hole -0.234, 1-sigma level 0.067 Q1 1 0.6178 0.3731 0.2560 11.00000 0.05 0.47 Q2 1 0.5968 0.2830 0.3710 11.00000 0.05 0.45 Q3 1 0.6936 0.4193 0.1703 11.00000 0.05 0.43 Q4 1 0.3428 0.2148 0.3086 11.00000 0.05 0.43 Q5 1 0.9053 0.5212 0.2026 11.00000 0.05 0.42 ; _shelx_res_checksum 42220 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 _atom_site_disorder_assembly _atom_site_disorder_group O O1 0.24048(17) 0.11347(8) 0.45539(7) 0.0287(2) Uani d 1 . . O O2 0.42582(17) 0.24290(8) 0.68691(6) 0.0264(2) Uani d 1 . . O O3 0.74296(17) 0.36037(9) 0.62940(7) 0.0308(2) Uani d 1 . . N N1 0.52749(18) 0.24890(9) 0.40271(7) 0.0209(2) Uani d 1 . . N N2 0.46952(18) 0.31557(9) 0.18053(7) 0.0205(2) Uani d 1 . . C C1 0.6193(2) 0.37704(11) 0.20843(9) 0.0198(2) Uani d 1 . . C C2 0.7488(2) 0.47088(11) 0.12307(9) 0.0229(3) Uani d 1 . . H H2 0.731(3) 0.4919(13) 0.0454(12) 0.033(4) Uiso d 1 . . C C3 0.9057(2) 0.53135(11) 0.14791(10) 0.0253(3) Uani d 1 . . H H3 0.999(3) 0.5940(13) 0.0898(11) 0.025(3) Uiso d 1 . . C C4 0.9332(2) 0.50106(12) 0.25984(10) 0.0240(3) Uani d 1 . . H H4 1.043(3) 0.5462(13) 0.2757(11) 0.023(3) Uiso d 1 . . C C5 0.8070(2) 0.40967(11) 0.34551(10) 0.0229(3) Uani d 1 . . H H5 0.835(3) 0.3898(15) 0.4234(13) 0.035(4) Uiso d 1 . . C C6 0.6527(2) 0.34508(11) 0.32082(9) 0.0197(2) Uani d 1 . . C C7 0.3624(2) 0.19025(11) 0.37929(9) 0.0209(2) Uani d 1 . . C C8 0.3496(2) 0.22703(11) 0.25807(9) 0.0193(2) Uani d 1 . . C C9 0.2018(2) 0.16113(11) 0.22093(9) 0.0210(2) Uani d 1 . . C C10 0.2376(3) 0.18294(12) 0.10782(10) 0.0268(3) Uani d 1 . . H H10 0.365(3) 0.2385(15) 0.0602(13) 0.040(4) Uiso d 1 . . C C11 0.1007(3) 0.12852(13) 0.06609(10) 0.0307(3) Uani d 1 . . H H11 0.131(3) 0.1475(15) -0.0164(14) 0.045(4) Uiso d 1 . . C C12 -0.0746(3) 0.05042(12) 0.13563(11) 0.0299(3) Uani d 1 . . H H12 -0.174(3) 0.0113(13) 0.1067(11) 0.026(3) Uiso d 1 . . C C13 -0.1069(2) 0.02574(12) 0.24773(11) 0.0282(3) Uani d 1 . . H H13 -0.229(3) -0.0255(14) 0.2925(12) 0.030(4) Uiso d 1 . . C C14 0.0284(2) 0.08023(11) 0.29077(10) 0.0239(3) Uani d 1 . . H H14 -0.004(3) 0.0579(14) 0.3697(12) 0.030(4) Uiso d 1 . . C C15 0.5682(2) 0.20405(12) 0.52109(9) 0.0224(3) Uani d 1 . . H H15A 0.751(3) 0.2084(12) 0.5233(10) 0.019(3) Uiso d 1 . . H H15B 0.546(2) 0.1157(14) 0.5606(11) 0.023(3) Uiso d 1 . . C C16 0.3790(2) 0.28659(12) 0.57099(9) 0.0246(3) Uani d 1 . . H H16A 0.388(3) 0.3773(14) 0.5287(11) 0.027(3) Uiso d 1 . . H H16B 0.200(3) 0.2750(12) 0.5718(10) 0.024(3) Uiso d 1 . . C C17 0.6177(2) 0.28800(12) 0.70394(10) 0.0246(3) Uani d 1 . . C C18 0.6508(3) 0.23944(15) 0.82550(11) 0.0319(3) Uani d 1 . . H H18A 0.545(4) 0.305(2) 0.8477(19) 0.085(7) Uiso d 1 . . H H18B 0.600(4) 0.1579(19) 0.8692(16) 0.063(5) Uiso d 1 . . H H18C 0.829(4) 0.2289(18) 0.8386(15) 0.060(5) Uiso 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 O1 0.0367(5) 0.0329(5) 0.0186(4) -0.0178(4) 0.0010(3) -0.0080(4) O2 0.0315(5) 0.0335(5) 0.0192(4) -0.0123(4) 0.0016(3) -0.0136(4) O3 0.0309(5) 0.0397(5) 0.0282(4) -0.0145(4) 0.0022(4) -0.0175(4) N1 0.0248(5) 0.0241(5) 0.0160(4) -0.0082(4) 0.0008(4) -0.0094(4) N2 0.0230(5) 0.0203(5) 0.0195(4) -0.0044(4) -0.0001(4) -0.0097(4) C1 0.0212(5) 0.0209(5) 0.0188(5) -0.0040(4) 0.0007(4) -0.0102(4) C2 0.0267(6) 0.0224(6) 0.0191(5) -0.0050(5) 0.0012(4) -0.0089(4) C3 0.0282(6) 0.0221(6) 0.0236(6) -0.0081(5) 0.0039(5) -0.0080(5) C4 0.0239(6) 0.0247(6) 0.0280(6) -0.0063(5) -0.0005(4) -0.0147(5) C5 0.0241(6) 0.0256(6) 0.0220(5) -0.0051(4) -0.0004(4) -0.0127(5) C6 0.0203(5) 0.0205(5) 0.0185(5) -0.0043(4) 0.0017(4) -0.0091(4) C7 0.0237(6) 0.0216(5) 0.0191(5) -0.0063(4) 0.0002(4) -0.0097(4) C8 0.0209(5) 0.0201(5) 0.0178(5) -0.0029(4) -0.0013(4) -0.0092(4) C9 0.0225(6) 0.0200(5) 0.0217(5) -0.0020(4) -0.0038(4) -0.0097(4) C10 0.0338(7) 0.0276(6) 0.0223(5) -0.0105(5) -0.0018(5) -0.0110(5) C11 0.0415(7) 0.0316(7) 0.0246(6) -0.0096(5) -0.0061(5) -0.0141(5) C12 0.0322(7) 0.0285(6) 0.0373(7) -0.0059(5) -0.0088(5) -0.0188(6) C13 0.0266(6) 0.0269(6) 0.0337(6) -0.0085(5) -0.0009(5) -0.0137(5) C14 0.0235(6) 0.0243(6) 0.0246(6) -0.0049(4) -0.0009(4) -0.0109(5) C15 0.0265(6) 0.0247(6) 0.0170(5) -0.0068(5) -0.0007(4) -0.0089(4) C16 0.0254(6) 0.0309(6) 0.0202(5) -0.0069(5) -0.0011(4) -0.0122(5) C17 0.0245(6) 0.0294(6) 0.0241(5) -0.0037(5) -0.0003(4) -0.0161(5) C18 0.0388(8) 0.0373(8) 0.0229(6) -0.0034(6) -0.0053(5) -0.0159(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_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag C17 O2 C16 . . 115.33(9) ? C7 N1 C6 . . 123.19(9) ? C7 N1 C15 . . 116.52(9) ? C6 N1 C15 . . 120.28(9) ? C8 N2 C1 . . 120.49(9) ? N2 C1 C2 . . 119.20(9) ? N2 C1 C6 . . 121.67(10) ? C2 C1 C6 . . 119.10(10) ? C3 C2 C1 . . 120.73(10) ? C3 C2 H2 . . 119.6(8) ? C1 C2 H2 . . 119.7(8) ? C2 C3 C4 . . 119.78(11) ? C2 C3 H3 . . 121.2(8) ? C4 C3 H3 . . 119.0(8) ? C5 C4 C3 . . 120.72(11) ? C5 C4 H4 . . 120.7(8) ? C3 C4 H4 . . 118.5(8) ? C4 C5 C6 . . 119.78(10) ? C4 C5 H5 . . 118.0(9) ? C6 C5 H5 . . 122.2(9) ? N1 C6 C5 . . 122.87(9) ? N1 C6 C1 . . 117.29(10) ? C5 C6 C1 . . 119.84(10) ? O1 C7 N1 . . 120.36(10) ? O1 C7 C8 . . 124.70(10) ? N1 C7 C8 . . 114.94(9) ? N2 C8 C9 . . 117.09(9) ? N2 C8 C7 . . 122.12(10) ? C9 C8 C7 . . 120.78(9) ? C14 C9 C10 . . 118.14(10) ? C14 C9 C8 . . 124.43(10) ? C10 C9 C8 . . 117.43(10) ? C11 C10 C9 . . 120.87(11) ? C11 C10 H10 . . 122.2(9) ? C9 C10 H10 . . 117.0(9) ? C10 C11 C12 . . 120.53(12) ? C10 C11 H11 . . 118.3(9) ? C12 C11 H11 . . 121.2(9) ? C13 C12 C11 . . 119.10(11) ? C13 C12 H12 . . 119.6(8) ? C11 C12 H12 . . 121.3(8) ? C12 C13 C14 . . 121.02(12) ? C12 C13 H13 . . 117.5(9) ? C14 C13 H13 . . 121.4(9) ? C13 C14 C9 . . 120.32(11) ? C13 C14 H14 . . 116.0(9) ? C9 C14 H14 . . 123.7(9) ? N1 C15 C16 . . 110.08(9) ? N1 C15 H15A . . 106.2(7) ? C16 C15 H15A . . 112.9(7) ? N1 C15 H15B . . 109.3(8) ? C16 C15 H15B . . 110.1(8) ? H15A C15 H15B . . 108.2(11) ? O2 C16 C15 . . 109.30(10) ? O2 C16 H16A . . 111.5(8) ? C15 C16 H16A . . 111.6(8) ? O2 C16 H16B . . 105.9(7) ? C15 C16 H16B . . 110.3(7) ? H16A C16 H16B . . 108.0(11) ? O3 C17 O2 . . 123.41(10) ? O3 C17 C18 . . 124.81(11) ? O2 C17 C18 . . 111.77(10) ? C17 C18 H18A . . 104.9(13) ? C17 C18 H18B . . 113.1(11) ? H18A C18 H18B . . 110.9(18) ? C17 C18 H18C . . 111.5(11) ? H18A C18 H18C . . 110.2(17) ? H18B C18 H18C . . 106.3(16) ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag O1 C7 . 1.2275(13) ? O2 C17 . 1.3467(14) ? O2 C16 . 1.4489(13) ? O3 C17 . 1.2043(14) ? N1 C7 . 1.3800(14) ? N1 C6 . 1.3882(14) ? N1 C15 . 1.4692(13) ? N2 C8 . 1.3016(14) ? N2 C1 . 1.3763(14) ? C1 C2 . 1.4022(15) ? C1 C6 . 1.4114(14) ? C2 C3 . 1.3721(17) ? C2 H2 . 0.972(15) ? C3 C4 . 1.4027(16) ? C3 H3 . 0.962(13) ? C4 C5 . 1.3795(16) ? C4 H4 . 0.973(14) ? C5 C6 . 1.3975(16) ? C5 H5 . 0.992(15) ? C7 C8 . 1.4911(14) ? C8 C9 . 1.4861(15) ? C9 C14 . 1.3995(16) ? C9 C10 . 1.4036(15) ? C10 C11 . 1.3828(17) ? C10 H10 . 0.990(16) ? C11 C12 . 1.3884(19) ? C11 H11 . 1.016(16) ? C12 C13 . 1.3822(18) ? C12 H12 . 0.988(14) ? C13 C14 . 1.3894(17) ? C13 H13 . 0.934(15) ? C14 H14 . 0.962(14) ? C15 C16 . 1.5155(17) ? C15 H15A . 0.996(13) ? C15 H15B . 0.958(14) ? C16 H16A . 0.967(14) ? C16 H16B . 0.993(14) ? C17 C18 . 1.4940(16) ? C18 H18A . 0.97(2) ? C18 H18B . 0.95(2) ? C18 H18C . 0.97(2) ? 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 _geom_hbond_publ_flag C4 H4 O3 2_766 0.974(16) 2.526(16) 3.4713(17) 163.6(11) yes C5 H5 O3 . 0.992(15) 2.592(16) 3.5435(15) 160.7(12) yes C14 H14 O1 . 0.963(15) 2.232(16) 2.8387(16) 120.0(12) yes C16 H16B O3 1_455 0.993(14) 2.553(14) 3.3632(16) 138.7(10) yes C18 H18A Cg2 2_666 0.97(2) 2.93(2) 3.7585(17) 144.2(17) yes 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_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag C8 N2 C1 C2 . . . . 179.20(10) ? C8 N2 C1 C6 . . . . 1.29(17) ? N2 C1 C2 C3 . . . . -178.09(10) ? C6 C1 C2 C3 . . . . -0.13(17) ? C1 C2 C3 C4 . . . . -1.29(18) ? C2 C3 C4 C5 . . . . 0.91(18) ? C3 C4 C5 C6 . . . . 0.92(18) ? C7 N1 C6 C5 . . . . 175.87(10) ? C15 N1 C6 C5 . . . . -4.42(16) ? C7 N1 C6 C1 . . . . -4.13(16) ? C15 N1 C6 C1 . . . . 175.58(10) ? C4 C5 C6 N1 . . . . 177.66(10) ? C4 C5 C6 C1 . . . . -2.34(17) ? N2 C1 C6 N1 . . . . -0.14(16) ? C2 C1 C6 N1 . . . . -178.05(10) ? N2 C1 C6 C5 . . . . 179.86(10) ? C2 C1 C6 C5 . . . . 1.95(16) ? C6 N1 C7 O1 . . . . -173.92(10) ? C15 N1 C7 O1 . . . . 6.36(16) ? C6 N1 C7 C8 . . . . 6.57(15) ? C15 N1 C7 C8 . . . . -173.15(9) ? C1 N2 C8 C9 . . . . -177.24(9) ? C1 N2 C8 C7 . . . . 1.54(17) ? O1 C7 C8 N2 . . . . 175.20(11) ? N1 C7 C8 N2 . . . . -5.32(16) ? O1 C7 C8 C9 . . . . -6.07(18) ? N1 C7 C8 C9 . . . . 173.42(9) ? N2 C8 C9 C14 . . . . -168.77(10) ? C7 C8 C9 C14 . . . . 12.44(17) ? N2 C8 C9 C10 . . . . 10.61(16) ? C7 C8 C9 C10 . . . . -168.19(10) ? C14 C9 C10 C11 . . . . 1.58(18) ? C8 C9 C10 C11 . . . . -177.84(11) ? C9 C10 C11 C12 . . . . -0.4(2) ? C10 C11 C12 C13 . . . . -1.2(2) ? C11 C12 C13 C14 . . . . 1.52(19) ? C12 C13 C14 C9 . . . . -0.28(19) ? C10 C9 C14 C13 . . . . -1.26(17) ? C8 C9 C14 C13 . . . . 178.11(10) ? C7 N1 C15 C16 . . . . -92.28(12) ? C6 N1 C15 C16 . . . . 88.00(12) ? C17 O2 C16 C15 . . . . 82.16(12) ? N1 C15 C16 O2 . . . . -178.70(9) ? C16 O2 C17 O3 . . . . 0.52(16) ? C16 O2 C17 C18 . . . . 179.37(10) ? _cod_database_fobs_code 2243838