#------------------------------------------------------------------------------ #$Date: 2024-05-06 07:20:57 +0300 (Mon, 06 May 2024) $ #$Revision: 291723 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/02/30/2023065.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_2023065 loop_ _publ_author_name 'Abad, Nadeem' 'Mague, Joel T.' 'Alsubari, Abdulsalam' 'Essassi, El Mokhtar' 'Pourayoubi, Mehrdad' 'Yahya Abdullah Alzahrani, Abdullah' 'Ramli, Youssef' _publ_section_title ; Synthesis, crystal structure and Hirshfeld surface analysis of 2-phenyl-3-(prop-2-yn-1-yl-oxy)quin-oxaline. ; _journal_coeditor_code VM2298 _journal_issue 'Pt 4' _journal_name_full 'Acta crystallographica. Section E, Crystallographic communications' _journal_page_first 383 _journal_page_last 387 _journal_paper_doi 10.1107/S2056989024002585 _journal_volume 80 _journal_year 2024 _chemical_formula_iupac 'C17 H12 N2 O' _chemical_formula_moiety 'C17 H12 N2 O' _chemical_formula_sum 'C17 H12 N2 O' _chemical_formula_weight 260.29 _chemical_name_systematic ; 2-Phenyl-3-(prop-2-yn-1-yloxy)quinoxaline ; _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 geom _atom_sites_solution_primary dual _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-2019/1 _cell_angle_alpha 87.739(2) _cell_angle_beta 72.963(2) _cell_angle_gamma 69.028(2) _cell_formula_units_Z 2 _cell_length_a 8.4614(14) _cell_length_b 9.0947(15) _cell_length_c 9.5360(16) _cell_measurement_reflns_used 6800 _cell_measurement_temperature 120(2) _cell_measurement_theta_max 29.0877 _cell_measurement_theta_min 2.2397 _cell_volume 653.39(19) _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 ; SHELXL2019/1 (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 0.993 _diffrn_measured_fraction_theta_max 0.983 _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 0.0256 _diffrn_reflns_av_unetI/netI 0.0236 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_number 12629 _diffrn_reflns_theta_full 28.750 _diffrn_reflns_theta_max 29.088 _diffrn_reflns_theta_min 2.240 _diffrn_source 'fine-focus sealed tube' _exptl_absorpt_coefficient_mu 0.084 _exptl_absorpt_correction_T_max 0.99 _exptl_absorpt_correction_T_min 0.91 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; (SADABS; Krause et al., 2015) ; _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.323 _exptl_crystal_density_method 'not measured' _exptl_crystal_description 'thick plate' _exptl_crystal_F_000 272 _exptl_crystal_size_max 0.337 _exptl_crystal_size_mid 0.334 _exptl_crystal_size_min 0.142 _refine_diff_density_max 0.418 _refine_diff_density_min -0.244 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.166 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 181 _refine_ls_number_reflns 3456 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.166 _refine_ls_R_factor_all 0.0501 _refine_ls_R_factor_gt 0.0437 _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^)+(0.0919P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1345 _refine_ls_wR_factor_ref 0.1387 _reflns_number_gt 2869 _reflns_number_total 3456 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file vm2298.cif _cod_data_source_block I _cod_depositor_comments 'Adding full bibliography for 2023065.cif.' _cod_database_code 2023065 _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 0.972 _shelx_estimated_absorpt_t_max 0.988 _shelx_hkl_file ; -1 0 0 325.17 9.70 -1 0 0 318.97 9.70 1 0 0 329.17 9.70 1 0 0 337.97 9.70 1 0 0 342.47 9.70 -2 0 0 231.18 6.80 -2 0 0 237.58 6.80 -2 0 0 223.38 6.80 2 0 0 233.68 6.80 2 0 0 221.08 6.80 2 0 0 219.88 6.80 2 0 0 228.18 6.80 -3 0 0 162.38 5.20 -3 0 0 165.28 5.20 -3 0 0 178.58 5.20 3 0 0 170.28 5.20 3 0 0 165.68 5.10 3 0 0 172.98 5.20 3 0 0 165.58 5.20 -4 0 0 386.46 11.50 -4 0 0 384.16 11.50 -4 0 0 383.86 11.60 4 0 0 360.66 11.50 4 0 0 398.46 11.50 4 0 0 380.16 11.60 4 0 0 391.06 11.60 -5 0 0 5.50 0.80 -5 0 0 3.70 0.60 -5 0 0 5.00 0.70 5 0 0 4.40 0.70 5 0 0 5.10 0.60 5 0 0 3.80 0.60 -6 0 0 32.90 1.60 -6 0 0 31.50 1.70 6 0 0 30.00 1.40 6 0 0 29.00 1.50 6 0 0 31.80 1.60 -7 0 0 42.90 2.20 -7 0 0 47.20 2.30 7 0 0 45.20 2.20 7 0 0 44.90 2.10 7 0 0 40.60 1.90 -8 0 0 35.30 2.30 8 0 0 34.40 2.90 8 0 0 38.60 2.20 8 0 0 38.30 1.90 -9 0 0 2.00 1.40 9 0 0 0.70 1.30 9 0 0 2.00 0.90 -10 0 0 31.80 2.80 10 0 0 28.20 2.10 9 -1 0 18.60 2.30 9 -1 0 21.10 1.70 -9 1 0 20.00 2.40 8 -1 0 19.30 1.40 8 -1 0 20.20 1.90 -8 1 0 18.50 1.80 7 -1 0 0.10 0.80 7 -1 0 0.00 0.60 -7 1 0 0.00 0.80 -7 1 0 0.60 0.80 6 -1 0 74.99 2.90 6 -1 0 74.19 2.70 6 -1 0 73.29 2.60 -6 1 0 72.29 2.90 -6 1 0 73.79 2.80 5 -1 0 13.40 0.90 5 -1 0 16.30 1.00 5 -1 0 13.70 1.00 -5 1 0 17.90 1.20 -5 1 0 15.40 1.10 4 -1 0 0.30 0.40 4 -1 0 4.90 0.60 4 -1 0 1.60 0.40 4 -1 0 0.30 0.40 -4 1 0 0.30 0.50 -4 1 0 0.50 0.40 -4 1 0 0.50 0.40 3 -1 0 5.50 0.50 3 -1 0 6.00 0.50 3 -1 0 4.40 0.50 3 -1 0 4.70 0.40 -3 1 0 4.60 0.50 -3 1 0 4.90 0.50 -3 1 0 4.80 0.60 2 -1 0 497.35 14.20 2 -1 0 499.25 14.40 2 -1 0 473.25 14.20 -2 1 0 489.15 14.30 -2 1 0 466.45 14.30 -2 1 0 473.75 14.30 1 -1 0 1684.93 49.20 1 -1 0 1695.13 49.30 1 -1 0 1632.74 49.30 1 -1 0 1675.53 49.30 -1 1 0 1723.23 49.40 -1 1 0 1675.53 49.20 0 -1 0 1477.95 44.30 0 -1 0 1555.44 44.20 0 -1 0 1442.26 44.10 0 1 0 1544.45 44.20 -1 -1 0 1844.12 54.09 -1 -1 0 1783.72 54.09 1 1 0 1869.21 54.19 1 1 0 1889.61 54.29 1 1 0 1821.42 54.19 -2 -1 0 572.74 17.90 -2 -1 0 610.84 17.90 -2 -1 0 615.84 17.90 2 1 0 613.84 17.90 2 1 0 625.24 17.90 2 1 0 607.74 17.90 -3 -1 0 28.50 1.20 -3 -1 0 30.90 1.10 -3 -1 0 30.90 1.10 3 1 0 29.40 1.10 3 1 0 28.10 1.10 3 1 0 30.70 1.20 -4 -1 0 17.60 0.90 -4 -1 0 18.90 1.00 -4 -1 0 19.40 0.90 4 1 0 18.70 0.90 4 1 0 18.20 0.90 4 1 0 16.00 0.80 4 1 0 20.10 0.90 -5 -1 0 16.20 1.00 -5 -1 0 15.30 0.90 -5 -1 0 16.70 1.00 5 1 0 14.40 0.90 5 1 0 15.20 0.90 5 1 0 19.50 1.10 5 1 0 16.80 1.10 -6 -1 0 8.30 1.00 -6 -1 0 8.40 0.90 -6 -1 0 8.20 1.00 6 1 0 9.20 0.90 6 1 0 9.10 1.00 6 1 0 7.90 0.80 -7 -1 0 0.10 0.70 -7 -1 0 0.20 0.70 7 1 0 0.00 0.70 7 1 0 0.00 0.70 7 1 0 0.00 0.60 -8 -1 0 17.40 1.80 8 1 0 21.80 1.70 8 1 0 20.20 1.40 8 1 0 20.20 1.60 -9 -1 0 22.70 2.10 9 1 0 20.90 1.70 9 1 0 23.90 1.90 -10 -1 0 0.90 1.80 10 1 0 1.80 1.00 9 -2 0 -0.20 1.60 9 -2 0 -0.10 1.00 -9 2 0 0.90 1.50 8 -2 0 40.20 2.60 8 -2 0 38.30 2.00 -8 2 0 42.40 2.60 7 -2 0 19.20 1.80 7 -2 0 17.40 1.30 -7 2 0 15.40 1.60 -7 2 0 15.80 1.70 6 -2 0 1.90 0.60 6 -2 0 2.60 0.80 -6 2 0 3.40 0.80 -6 2 0 3.00 0.90 5 -2 0 18.00 1.10 5 -2 0 18.90 1.30 5 -2 0 19.40 1.10 -5 2 0 18.30 1.20 -5 2 0 19.10 1.20 4 -2 0 71.79 2.50 4 -2 0 75.59 2.50 4 -2 0 67.19 2.60 -4 2 0 77.29 2.70 -4 2 0 73.99 2.60 -4 2 0 71.19 2.60 3 -2 0 3.70 0.40 3 -2 0 3.20 0.40 3 -2 0 2.60 0.50 -3 2 0 3.90 0.50 -3 2 0 4.40 0.60 -3 2 0 2.30 0.40 2 -2 0 231.78 6.80 2 -2 0 226.98 7.00 2 -2 0 231.58 7.00 2 -2 0 222.48 6.90 -2 2 0 228.28 6.90 -2 2 0 235.98 6.90 -2 2 0 232.48 7.00 1 -2 0 217.88 6.40 1 -2 0 216.18 6.50 1 -2 0 210.38 6.40 -1 2 0 208.08 6.40 0 -2 0 121.09 3.70 0 -2 0 119.89 3.60 0 -2 0 117.79 3.60 0 2 0 119.89 3.60 -1 -2 0 1387.46 40.10 -1 -2 0 1332.67 40.10 -1 -2 0 1411.66 40.20 1 2 0 1321.87 40.10 1 2 0 1392.16 40.30 -2 -2 0 1435.56 42.30 -2 -2 0 1419.36 42.20 -2 -2 0 1454.85 42.30 2 2 0 1431.56 42.30 2 2 0 1441.56 42.30 2 2 0 1461.65 42.20 2 2 0 1451.15 42.40 -3 -2 0 516.95 14.70 -3 -2 0 487.35 14.70 -3 -2 0 468.45 14.80 3 2 0 507.75 14.80 3 2 0 504.15 14.60 3 2 0 507.35 14.70 3 2 0 481.15 14.70 -4 -2 0 60.49 2.20 -4 -2 0 59.99 2.10 -4 -2 0 60.69 2.10 4 2 0 61.09 2.00 4 2 0 56.29 2.00 4 2 0 60.09 2.20 4 2 0 62.89 2.10 -5 -2 0 144.69 4.70 -5 -2 0 141.19 4.80 -5 -2 0 142.99 4.60 5 2 0 145.99 4.80 5 2 0 151.08 4.60 5 2 0 146.59 4.60 5 2 0 145.09 4.70 -6 -2 0 53.29 2.00 -6 -2 0 53.49 2.20 -6 -2 0 50.29 2.10 6 2 0 47.50 1.90 6 2 0 48.40 2.00 6 2 0 49.20 2.10 -7 -2 0 5.60 0.90 -7 -2 0 5.20 1.00 7 2 0 8.00 0.90 7 2 0 7.10 1.00 7 2 0 5.10 0.80 -8 -2 0 2.30 1.20 8 2 0 1.60 0.70 8 2 0 1.60 1.10 8 2 0 1.50 1.00 -9 -2 0 0.50 1.30 9 2 0 0.00 0.70 9 2 0 0.50 1.10 -10 -2 0 0.20 1.70 10 2 0 0.00 1.00 10 2 0 0.40 1.50 9 -3 0 20.90 2.60 -9 3 0 22.40 2.70 8 -3 0 51.99 3.10 8 -3 0 54.29 2.40 -8 3 0 54.89 3.20 7 -3 0 1.80 1.20 7 -3 0 0.80 0.60 -7 3 0 1.00 1.20 -7 3 0 0.60 1.10 6 -3 0 0.80 0.60 6 -3 0 0.70 0.80 -6 3 0 2.00 0.90 -6 3 0 1.40 0.90 5 -3 0 9.50 0.80 5 -3 0 9.60 1.10 -5 3 0 8.70 1.00 -5 3 0 9.80 1.10 4 -3 0 110.19 3.70 4 -3 0 112.29 3.90 -4 3 0 113.69 3.90 -4 3 0 116.39 3.80 3 -3 0 143.49 4.70 3 -3 0 157.08 4.60 3 -3 0 147.99 4.90 3 -3 0 146.19 4.80 -3 3 0 153.98 4.80 -3 3 0 153.88 4.90 -3 3 0 148.39 4.80 2 -3 0 10.40 0.60 2 -3 0 11.30 0.40 2 -3 0 10.10 0.70 2 -3 0 8.60 0.70 -2 3 0 10.20 0.70 -2 3 0 9.60 0.70 -2 3 0 11.80 0.80 1 -3 0 59.29 2.00 1 -3 0 57.39 2.00 1 -3 0 59.59 1.90 -1 3 0 60.19 2.00 -1 3 0 58.09 2.10 0 -3 0 285.77 8.50 0 -3 0 292.77 8.60 0 -3 0 287.77 8.70 0 3 0 300.77 8.50 0 3 0 271.67 8.60 -1 -3 0 1728.83 50.69 -1 -3 0 1741.13 50.69 -1 -3 0 1669.93 50.59 1 3 0 1744.13 50.59 1 3 0 1746.93 50.59 1 3 0 1741.03 50.89 -2 -3 0 1288.47 36.70 -2 -3 0 1208.18 36.50 -2 -3 0 1245.58 36.60 -2 -3 0 1173.68 36.50 2 3 0 1295.37 36.60 2 3 0 1266.77 36.60 2 3 0 1248.68 36.60 -3 -3 0 151.38 4.80 -3 -3 0 160.58 4.60 -3 -3 0 144.29 4.70 3 3 0 148.79 4.80 3 3 0 156.78 4.70 3 3 0 148.89 4.70 -4 -3 0 77.59 2.60 -4 -3 0 69.99 2.40 -4 -3 0 70.19 2.40 4 3 0 68.49 2.40 4 3 0 70.49 2.40 4 3 0 70.09 2.50 4 3 0 72.89 2.30 -5 -3 0 9.30 0.90 -5 -3 0 9.40 0.90 -5 -3 0 9.00 0.80 5 3 0 8.80 0.70 5 3 0 10.00 0.80 5 3 0 9.30 0.80 5 3 0 8.60 0.80 -6 -3 0 13.90 1.10 -6 -3 0 13.70 1.20 -6 -3 0 13.40 1.10 6 3 0 12.90 0.90 6 3 0 15.90 1.10 -7 -3 0 27.30 1.70 -7 -3 0 22.70 1.50 7 3 0 26.50 1.60 7 3 0 25.10 1.60 -8 -3 0 1.10 1.10 8 3 0 0.80 0.60 8 3 0 0.80 1.00 -9 -3 0 1.30 1.20 9 3 0 1.10 1.20 9 3 0 0.60 0.80 -10 -3 0 0.90 1.50 10 3 0 0.40 1.40 10 3 0 0.30 1.10 8 -4 0 13.30 2.00 8 -4 0 10.50 1.20 -8 4 0 13.10 2.00 7 -4 0 28.80 1.60 7 -4 0 26.40 2.20 -7 4 0 26.70 2.20 -7 4 0 28.50 2.30 6 -4 0 6.30 0.80 6 -4 0 7.50 1.30 -6 4 0 8.00 1.20 -6 4 0 5.30 1.10 5 -4 0 -0.30 0.70 5 -4 0 0.00 0.50 -5 4 0 -0.10 0.80 -5 4 0 0.50 0.70 4 -4 0 311.97 9.50 4 -4 0 315.87 9.90 -4 4 0 302.27 9.70 -4 4 0 324.17 9.80 3 -4 0 153.48 5.20 3 -4 0 152.38 5.10 3 -4 0 154.48 4.90 -3 4 0 158.08 5.10 -3 4 0 161.78 5.00 2 -4 0 1.40 0.50 2 -4 0 0.60 0.50 2 -4 0 0.70 0.30 -2 4 0 1.10 0.60 -2 4 0 0.60 0.50 -2 4 0 1.50 0.40 1 -4 0 1.30 0.40 1 -4 0 1.30 0.50 1 -4 0 3.80 0.40 -1 4 0 1.20 0.40 -1 4 0 1.20 0.40 0 -4 0 51.99 1.90 0 -4 0 51.89 1.80 0 -4 0 56.29 1.90 0 4 0 54.69 1.90 0 4 0 54.49 1.70 0 4 0 53.19 1.80 -1 -4 0 41.10 1.40 -1 -4 0 38.10 1.50 -1 -4 0 40.60 1.40 1 4 0 39.00 1.40 1 4 0 38.90 1.40 1 4 0 38.60 1.40 -2 -4 0 199.18 6.30 -2 -4 0 208.68 6.20 -2 -4 0 206.58 6.20 -2 -4 0 200.08 6.30 2 4 0 207.48 6.30 2 4 0 209.68 6.30 2 4 0 204.18 6.30 -3 -4 0 192.58 5.70 -3 -4 0 183.68 5.80 -3 -4 0 182.38 5.70 -3 -4 0 191.18 5.60 3 4 0 167.08 5.70 3 4 0 186.48 5.70 3 4 0 188.58 5.80 -4 -4 0 143.59 4.50 -4 -4 0 140.79 4.30 -4 -4 0 131.79 4.60 -4 -4 0 138.89 4.40 4 4 0 143.39 4.60 4 4 0 138.19 4.50 4 4 0 143.69 4.40 -5 -4 0 151.88 4.40 -5 -4 0 143.29 4.60 -5 -4 0 136.99 4.70 -5 -4 0 137.79 4.50 5 4 0 127.69 4.60 5 4 0 132.79 4.50 5 4 0 143.39 4.40 5 4 0 142.09 4.60 -6 -4 0 39.10 1.70 -6 -4 0 38.20 1.90 -6 -4 0 44.60 1.70 -6 -4 0 41.20 2.10 6 4 0 41.30 2.00 6 4 0 43.10 1.90 6 4 0 38.30 1.70 -7 -4 0 8.40 1.10 -7 -4 0 8.20 1.00 7 4 0 9.10 1.10 7 4 0 6.90 0.90 -8 -4 0 0.10 0.90 8 4 0 -0.10 0.70 8 4 0 0.30 1.00 -9 -4 0 73.09 3.40 9 4 0 72.19 3.30 9 4 0 78.79 3.10 -10 -4 0 10.40 1.80 10 4 0 12.10 1.50 10 4 0 9.00 1.60 11 4 0 8.20 2.10 11 4 0 9.00 1.70 7 -5 0 87.79 3.40 7 -5 0 94.99 4.30 -7 5 0 96.49 4.30 6 -5 0 2.30 1.20 6 -5 0 2.00 0.70 -6 5 0 2.10 1.30 -6 5 0 1.90 1.10 5 -5 0 3.30 0.70 5 -5 0 3.20 1.00 -5 5 0 4.10 1.20 -5 5 0 1.70 0.90 4 -5 0 59.59 2.40 4 -5 0 52.99 2.40 4 -5 0 55.09 2.10 -4 5 0 53.99 2.30 -4 5 0 54.79 2.40 3 -5 0 1154.08 34.60 3 -5 0 1191.68 34.30 3 -5 0 1142.49 34.60 -3 5 0 1163.48 34.60 2 -5 0 43.20 1.90 2 -5 0 43.10 1.60 2 -5 0 41.60 1.80 -2 5 0 44.20 1.80 1 -5 0 128.89 4.40 1 -5 0 139.59 4.40 1 -5 0 132.09 4.20 -1 5 0 132.59 4.30 0 -5 0 68.59 2.40 0 -5 0 62.99 2.30 0 -5 0 65.79 2.40 0 5 0 72.09 2.10 0 5 0 69.69 2.40 0 5 0 70.39 2.40 -1 -5 0 57.29 2.10 -1 -5 0 57.19 1.90 -1 -5 0 55.99 2.00 1 5 0 55.59 2.00 1 5 0 56.79 2.00 1 5 0 57.59 1.90 -2 -5 0 24.40 1.50 -2 -5 0 17.00 0.90 -2 -5 0 18.30 0.80 -2 -5 0 16.00 1.00 2 5 0 17.90 0.90 2 5 0 17.20 0.90 2 5 0 17.60 0.90 -3 -5 0 44.70 1.60 -3 -5 0 43.90 1.50 -3 -5 0 38.00 1.60 -3 -5 0 40.00 1.70 3 5 0 42.00 1.60 3 5 0 39.50 1.60 -4 -5 0 784.02 24.20 -4 -5 0 794.32 24.40 -4 -5 0 849.61 24.10 -4 -5 0 808.32 24.20 4 5 0 801.72 24.30 4 5 0 840.02 24.20 4 5 0 836.52 24.30 -5 -5 0 188.08 6.00 -5 -5 0 192.08 6.20 5 5 0 189.18 6.00 5 5 0 199.18 6.10 5 5 0 184.38 6.20 -6 -5 0 11.30 1.20 -6 -5 0 9.40 1.00 6 5 0 8.70 1.00 6 5 0 12.10 1.10 6 5 0 10.60 1.10 -7 -5 0 51.19 2.40 -7 -5 0 47.60 2.10 7 5 0 42.80 2.20 7 5 0 45.20 2.10 -8 -5 0 192.78 6.80 -8 -5 0 204.98 6.50 8 5 0 196.18 6.40 8 5 0 187.98 6.70 -9 -5 0 174.68 6.50 9 5 0 181.68 6.60 9 5 0 192.58 6.30 -10 -5 0 1.90 1.40 10 5 0 2.80 1.40 11 5 0 15.30 2.30 -7 6 0 0.30 1.70 6 -6 0 26.90 2.30 6 -6 0 27.30 1.60 -6 6 0 27.60 2.30 -6 6 0 26.20 2.50 5 -6 0 13.70 1.10 5 -6 0 11.30 1.50 -5 6 0 16.40 1.90 -5 6 0 13.40 1.60 4 -6 0 31.90 2.10 4 -6 0 36.30 1.60 4 -6 0 32.00 1.90 -4 6 0 33.50 1.90 -4 6 0 31.80 1.90 3 -6 0 105.99 3.90 3 -6 0 102.29 3.40 -3 6 0 101.89 3.80 -3 6 0 101.49 3.70 2 -6 0 11.80 1.20 2 -6 0 9.10 0.80 2 -6 0 9.10 1.00 -2 6 0 9.60 1.00 1 -6 0 22.20 1.40 1 -6 0 23.30 1.10 1 -6 0 22.50 1.30 -1 6 0 21.60 1.20 0 -6 0 39.20 1.60 0 -6 0 36.60 1.40 0 -6 0 37.50 1.70 0 6 0 37.00 1.60 -1 -6 0 0.00 0.40 -1 -6 0 0.10 0.30 -1 -6 0 0.20 0.40 1 6 0 0.20 0.40 1 6 0 0.10 0.40 -2 -6 0 6.80 0.80 -2 -6 0 8.20 0.70 -2 -6 0 7.10 0.70 2 6 0 9.00 0.80 2 6 0 7.10 0.70 -3 -6 0 79.09 3.10 -3 -6 0 86.69 3.00 -3 -6 0 92.09 2.90 3 6 0 91.29 3.10 3 6 0 92.99 3.10 3 6 0 87.79 3.10 -4 -6 0 6.00 0.90 -4 -6 0 7.50 0.70 -4 -6 0 4.90 0.60 4 6 0 5.20 0.70 4 6 0 6.80 0.80 4 6 0 4.60 0.60 -5 -6 0 626.44 18.70 -5 -6 0 600.54 18.90 5 6 0 627.64 18.90 5 6 0 646.04 18.80 -6 -6 0 0.90 0.60 -6 -6 0 0.40 0.70 6 6 0 0.10 0.70 6 6 0 0.00 0.60 -7 -6 0 26.90 1.60 -7 -6 0 21.90 1.70 7 6 0 23.80 1.70 -8 -6 0 21.80 1.80 -8 -6 0 23.30 1.70 8 6 0 23.70 1.80 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5.70 0.90 6 7 0 9.30 1.20 -7 -7 0 11.90 1.30 -7 -7 0 11.50 1.50 7 7 0 12.40 1.50 -8 -7 0 56.39 2.50 -8 -7 0 51.99 2.90 8 7 0 58.99 2.90 -9 -7 0 41.50 2.40 -9 -7 0 42.90 2.90 9 7 0 44.00 2.80 -10 -7 0 3.30 1.60 10 7 0 3.30 1.70 5 -8 0 1.70 1.70 5 -8 0 1.40 0.90 -5 8 0 1.20 1.60 -5 8 0 0.40 1.40 4 -8 0 6.80 0.90 4 -8 0 6.80 1.60 4 -8 0 6.40 1.40 -4 8 0 5.70 1.60 -4 8 0 7.30 1.40 3 -8 0 80.19 3.60 3 -8 0 81.39 3.00 3 -8 0 88.99 3.70 -3 8 0 90.89 3.80 2 -8 0 95.29 3.80 2 -8 0 94.39 3.20 2 -8 0 87.79 3.60 -2 8 0 86.19 3.50 -2 8 0 93.99 3.80 1 -8 0 212.28 6.70 1 -8 0 211.68 7.10 1 -8 0 218.18 7.10 -1 8 0 210.98 6.90 0 -8 0 8.00 0.80 0 -8 0 9.50 1.10 0 -8 0 8.80 1.20 0 8 0 7.60 0.90 -1 -8 0 10.20 0.90 -1 -8 0 9.50 1.00 -1 -8 0 9.00 1.10 1 8 0 6.70 0.90 -2 -8 0 69.49 2.80 -2 -8 0 75.99 2.60 -2 -8 0 73.69 2.70 2 8 0 66.89 2.70 -3 -8 0 7.50 0.90 -3 -8 0 6.40 1.00 3 8 0 8.60 1.00 -4 -8 0 8.80 0.90 -4 -8 0 12.30 1.30 4 8 0 10.50 1.20 4 8 0 11.00 1.10 -5 -8 0 -0.30 0.80 -5 -8 0 0.20 0.60 5 8 0 0.20 0.70 5 8 0 -0.20 0.80 -6 -8 0 48.40 2.20 -6 -8 0 46.80 2.50 6 8 0 48.80 2.40 6 8 0 47.70 2.50 -7 -8 0 22.60 2.00 -7 -8 0 22.90 1.70 7 8 0 20.80 1.90 -8 -8 0 2.90 1.10 -8 -8 0 2.60 1.20 8 8 0 0.90 1.10 -9 -8 0 28.00 2.40 -9 -8 0 30.60 2.20 9 8 0 34.00 2.50 -10 -8 0 2.00 1.70 10 8 0 4.10 2.00 4 -9 0 7.50 1.10 4 -9 0 10.10 2.00 4 -9 0 10.30 2.00 -4 9 0 10.70 1.80 -4 9 0 11.80 2.10 3 -9 0 22.10 1.40 3 -9 0 17.20 2.10 3 -9 0 20.60 2.10 -3 9 0 23.80 2.60 2 -9 0 20.20 1.40 2 -9 0 21.80 1.90 2 -9 0 22.20 2.00 -2 9 0 22.50 2.00 -2 9 0 22.60 1.90 1 -9 0 31.30 2.10 1 -9 0 31.00 1.50 1 -9 0 31.40 2.00 -1 9 0 35.10 2.10 0 -9 0 13.40 1.60 0 -9 0 13.40 1.70 0 -9 0 15.10 1.10 0 9 0 12.60 1.50 -1 -9 0 51.79 2.00 -1 -9 0 50.69 2.40 -1 -9 0 51.29 2.30 1 9 0 51.29 2.30 -2 -9 0 8.20 0.90 -2 -9 0 9.20 1.20 2 9 0 7.30 1.00 -3 -9 0 25.70 1.40 -3 -9 0 21.90 1.70 3 9 0 26.60 1.60 -4 -9 0 15.60 1.20 -4 -9 0 17.90 1.60 4 9 0 16.80 1.50 -5 -9 0 27.80 2.00 -5 -9 0 25.20 1.50 5 9 0 29.00 1.90 5 9 0 25.20 1.70 -6 -9 0 97.89 3.60 -6 -9 0 95.69 3.90 6 9 0 102.59 4.00 -7 -9 0 25.40 2.00 -7 -9 0 21.90 1.70 7 9 0 25.00 2.00 -8 -9 0 1.90 1.10 -8 -9 0 2.80 1.50 8 9 0 2.80 1.30 -9 -9 0 86.89 3.70 -9 -9 0 84.89 4.10 9 9 0 88.09 4.30 -10 -9 0 38.10 2.90 2 -10 0 60.09 2.50 2 -10 0 59.89 3.40 2 -10 0 63.29 3.50 -2 10 0 64.69 3.60 -2 10 0 59.09 3.20 1 -10 0 4.80 0.90 1 -10 0 4.70 1.60 1 -10 0 5.40 1.50 -1 10 0 4.50 1.40 0 -10 0 85.19 3.70 0 -10 0 85.89 3.10 0 -10 0 89.59 3.70 0 10 0 85.49 3.60 -1 -10 0 157.58 5.70 -1 -10 0 152.38 5.10 1 10 0 154.78 5.40 -2 -10 0 1.50 0.70 -2 -10 0 0.60 1.00 2 10 0 2.40 1.00 -3 -10 0 0.20 1.00 -3 -10 0 -0.10 0.60 3 10 0 0.40 1.00 -4 -10 0 32.30 2.10 -4 -10 0 31.90 1.70 4 10 0 29.50 2.00 -5 -10 0 -0.10 0.80 -5 -10 0 0.40 1.10 5 10 0 0.20 1.00 -6 -10 0 2.70 1.00 -6 -10 0 2.80 1.30 -7 -10 0 23.00 1.80 -7 -10 0 21.60 2.20 7 10 0 22.30 2.00 -8 -10 0 1.20 1.10 -8 -10 0 1.40 1.50 8 10 0 1.70 1.40 -9 -10 0 21.70 2.40 -9 -10 0 21.30 2.60 9 10 0 25.50 3.00 1 -11 0 7.10 2.10 1 -11 0 8.00 1.20 -1 11 0 8.10 1.80 0 -11 0 21.60 1.50 0 -11 0 18.90 2.30 0 11 0 21.60 2.40 -1 -11 0 6.00 1.70 -1 -11 0 4.90 0.90 1 11 0 7.20 1.50 -2 -11 0 209.18 7.30 -2 -11 0 204.28 6.70 2 11 0 215.68 7.20 -3 -11 0 4.50 0.90 -3 -11 0 3.70 1.30 3 11 0 2.90 1.20 -4 -11 0 4.20 0.90 -4 -11 0 4.20 1.40 4 11 0 3.60 1.30 -5 -11 0 0.10 0.80 -5 -11 0 0.70 1.30 -6 -11 0 -0.40 1.40 -6 -11 0 0.60 1.00 -7 -11 0 13.10 1.50 -7 -11 0 8.30 1.90 -8 -11 0 1.50 1.80 -8 -11 0 3.40 1.30 -2 -12 0 0.00 1.70 -2 -12 0 0.60 0.90 -3 -12 0 -0.10 1.50 -3 -12 0 -0.20 0.90 -4 -12 0 1.70 1.00 -4 -12 0 0.90 1.70 -5 -12 0 21.70 1.80 -5 -12 0 21.20 2.50 -6 -12 0 16.00 2.40 -6 -12 0 15.60 1.80 -5 -12 1 7.70 1.20 -5 -12 1 6.90 1.90 4 12 -1 0.80 1.50 -4 -12 1 0.00 1.70 -4 -12 1 0.60 0.90 3 12 -1 7.70 1.70 -3 -12 1 5.60 1.00 -3 -12 1 7.70 2.10 2 12 -1 53.89 3.10 -2 -12 1 45.90 2.10 -7 -11 1 62.09 2.90 -7 -11 1 63.49 3.70 -6 -11 1 306.97 10.20 -6 -11 1 299.77 9.60 5 11 -1 80.39 3.50 -5 -11 1 80.19 3.70 -5 -11 1 72.49 3.00 4 11 -1 0.10 1.10 -4 -11 1 0.00 0.70 -4 -11 1 0.00 1.40 3 11 -1 7.90 1.40 -3 -11 1 8.00 0.90 -3 -11 1 6.30 1.50 2 11 -1 51.99 2.60 -2 -11 1 47.30 2.80 -2 -11 1 43.70 2.00 1 11 -1 1.20 1.30 -1 -11 1 0.00 0.70 -1 -11 1 0.80 1.40 0 11 -1 1.40 1.30 0 -11 1 1.20 0.70 0 -11 1 0.90 1.70 -1 11 -1 1.50 1.50 1 -11 1 1.10 0.70 1 -11 1 1.80 1.90 -9 -10 1 1.20 1.50 8 10 -1 17.10 2.20 -8 -10 1 15.00 2.20 -8 -10 1 13.60 1.50 7 10 -1 1.90 1.50 -7 -10 1 1.50 1.60 -7 -10 1 1.90 1.00 -6 -10 1 455.95 13.70 -6 -10 1 440.26 14.30 5 10 -1 139.19 5.10 -5 -10 1 142.09 5.30 -5 -10 1 146.59 4.80 4 10 -1 21.20 1.70 -4 -10 1 18.50 2.00 -4 -10 1 19.80 1.30 3 10 -1 2.30 0.90 -3 -10 1 1.90 0.60 -3 -10 1 1.80 1.10 2 10 -1 3.60 1.00 -2 -10 1 3.60 0.70 -2 -10 1 2.50 1.10 1 10 -1 1.20 0.90 -1 -10 1 1.20 0.60 -1 -10 1 2.00 1.10 0 10 -1 83.69 3.40 0 -10 1 82.99 2.90 0 -10 1 87.39 3.80 -1 10 -1 -0.10 1.20 1 -10 1 -0.40 1.40 1 -10 1 0.30 0.60 1 -10 1 -0.10 1.30 -2 10 -1 37.50 2.80 -2 10 -1 39.40 2.60 2 -10 1 40.10 2.70 2 -10 1 38.30 1.60 2 -10 1 38.50 2.70 -3 10 -1 2.70 1.90 -3 10 -1 4.20 1.70 3 -10 1 3.30 1.70 3 -10 1 3.10 1.80 3 -10 1 4.60 0.70 9 9 -1 2.50 1.60 -9 -9 1 4.40 1.90 -9 -9 1 2.70 1.30 8 9 -1 3.90 1.60 -8 -9 1 2.40 1.10 -8 -9 1 4.80 1.70 7 9 -1 4.90 1.40 -7 -9 1 6.80 1.50 -7 -9 1 6.00 1.10 6 9 -1 97.59 3.90 6 9 -1 94.29 3.70 -6 -9 1 92.79 3.90 -6 -9 1 96.09 3.50 5 9 -1 149.49 5.20 5 9 -1 140.59 5.10 -5 -9 1 153.58 4.90 -5 -9 1 145.29 5.30 4 9 -1 6.10 1.00 -4 -9 1 3.90 1.10 -4 -9 1 5.60 0.80 3 9 -1 3.10 0.90 -3 -9 1 3.80 0.60 -3 -9 1 2.70 0.90 2 9 -1 20.10 1.50 -2 -9 1 21.80 1.20 -2 -9 1 21.90 1.80 1 9 -1 47.80 2.20 -1 -9 1 49.30 1.90 0 9 -1 60.69 2.70 0 -9 1 67.99 3.00 0 -9 1 66.89 2.30 0 -9 1 64.89 2.80 -1 9 -1 1.90 0.90 1 -9 1 1.80 1.10 1 -9 1 2.70 0.60 1 -9 1 3.10 1.10 -2 9 -1 28.90 2.00 2 -9 1 28.30 1.40 2 -9 1 31.00 2.30 2 -9 1 30.30 2.20 -3 9 -1 8.00 1.70 -3 9 -1 7.30 1.40 3 -9 1 7.40 0.80 3 -9 1 5.70 1.40 3 -9 1 7.30 1.50 -4 9 -1 6.70 1.60 -4 9 -1 7.50 1.80 4 -9 1 6.50 0.80 4 -9 1 6.90 1.90 4 -9 1 7.60 1.80 -10 -8 1 0.50 1.40 9 8 -1 0.60 1.60 -9 -8 1 1.00 1.10 -9 -8 1 0.20 1.50 8 8 -1 10.10 1.70 -8 -8 1 9.40 1.30 -8 -8 1 8.40 1.50 7 8 -1 26.50 1.90 -7 -8 1 24.70 1.70 -7 -8 1 21.30 2.00 6 8 -1 55.39 2.50 6 8 -1 52.39 2.70 -6 -8 1 55.59 2.30 -6 -8 1 57.19 2.70 5 8 -1 27.80 1.70 5 8 -1 34.20 1.90 -5 -8 1 27.20 1.80 -5 -8 1 30.80 1.50 4 8 -1 139.69 4.80 4 8 -1 137.79 4.70 -4 -8 1 134.79 4.90 -4 -8 1 142.89 4.50 3 8 -1 2.70 0.70 -3 -8 1 2.40 0.50 -3 -8 1 2.20 0.80 2 8 -1 157.28 5.00 -2 -8 1 147.09 4.80 -2 -8 1 151.68 5.20 1 8 -1 29.30 1.60 -1 -8 1 28.90 1.30 -1 -8 1 27.60 1.60 -1 -8 1 29.80 1.70 0 8 -1 0.30 0.60 0 -8 1 0.10 0.80 0 -8 1 0.60 0.40 0 -8 1 -0.20 0.70 -1 8 -1 8.70 1.00 1 -8 1 7.10 1.10 1 -8 1 5.80 1.20 1 -8 1 6.20 0.70 -2 8 -1 34.90 1.90 2 -8 1 32.50 1.90 2 -8 1 33.30 1.40 2 -8 1 31.50 2.10 -3 8 -1 0.10 1.10 -3 8 -1 0.00 0.80 3 -8 1 -0.10 0.50 3 -8 1 0.10 0.90 3 -8 1 0.00 1.00 -4 8 -1 4.30 1.50 -4 8 -1 5.30 1.20 4 -8 1 5.10 0.70 4 -8 1 4.30 1.50 4 -8 1 5.70 1.50 -5 8 -1 45.20 3.20 -5 8 -1 48.70 2.70 5 -8 1 44.40 1.90 5 -8 1 45.20 3.10 10 7 -1 1.30 1.60 -10 -7 1 0.50 1.80 -10 -7 1 0.50 1.50 9 7 -1 10.50 1.70 -9 -7 1 7.20 1.60 -9 -7 1 8.50 1.30 8 7 -1 16.30 1.70 -8 -7 1 16.60 1.50 -8 -7 1 16.90 2.00 7 7 -1 6.50 1.30 -7 -7 1 7.10 1.20 -7 -7 1 5.80 0.90 6 7 -1 1.20 0.80 6 7 -1 1.20 0.70 -6 -7 1 2.60 0.70 -6 -7 1 1.20 0.90 5 7 -1 336.37 10.30 5 7 -1 320.67 10.10 -5 -7 1 328.17 10.00 -5 -7 1 316.57 10.30 4 7 -1 165.18 5.60 4 7 -1 163.28 5.50 -4 -7 1 170.28 5.70 -4 -7 1 179.58 5.40 3 7 -1 49.40 2.00 3 7 -1 48.00 2.00 -3 -7 1 49.60 2.20 2 7 -1 0.20 0.50 2 7 -1 0.20 0.50 -2 -7 1 0.10 0.30 -2 -7 1 0.40 0.60 -2 -7 1 0.10 0.50 1 7 -1 81.09 2.90 -1 -7 1 84.69 2.90 -1 -7 1 86.99 3.20 -1 -7 1 82.49 2.80 0 7 -1 27.50 1.40 0 -7 1 28.00 1.60 0 -7 1 26.50 1.40 0 -7 1 27.30 1.20 -1 7 -1 1.40 0.60 1 -7 1 1.40 0.40 1 -7 1 0.90 0.80 1 -7 1 1.60 0.80 -2 7 -1 2.90 0.80 2 -7 1 2.90 0.80 2 -7 1 3.10 0.50 2 -7 1 1.50 0.80 -3 7 -1 93.49 3.50 -3 7 -1 93.39 3.70 3 -7 1 100.29 3.70 3 -7 1 91.89 3.70 3 -7 1 95.29 3.10 -4 7 -1 11.00 1.40 -4 7 -1 10.50 1.40 4 -7 1 10.90 0.90 4 -7 1 8.90 1.40 4 -7 1 11.60 1.40 -5 7 -1 17.80 1.90 -5 7 -1 18.30 1.80 5 -7 1 16.60 1.20 5 -7 1 16.10 1.90 -6 7 -1 51.39 3.00 -6 7 -1 50.89 3.30 6 -7 1 48.60 3.10 6 -7 1 49.90 2.10 10 6 -1 60.99 3.50 -10 -6 1 68.19 3.80 9 6 -1 442.66 14.20 -9 -6 1 433.16 13.70 -9 -6 1 451.85 14.20 8 6 -1 9.10 1.40 -8 -6 1 5.30 1.00 -8 -6 1 6.40 1.40 7 6 -1 21.80 1.70 -7 -6 1 23.70 1.70 -7 -6 1 27.50 1.60 6 6 -1 0.10 0.60 6 6 -1 -0.20 0.70 -6 -6 1 -0.20 0.60 -6 -6 1 -0.40 0.80 5 6 -1 7.50 0.90 5 6 -1 8.20 1.00 -5 -6 1 9.00 1.10 -5 -6 1 7.80 0.90 4 6 -1 2.00 0.60 4 6 -1 2.40 0.60 -4 -6 1 1.80 0.50 -4 -6 1 2.00 0.70 3 6 -1 19.00 1.20 3 6 -1 22.30 1.10 -3 -6 1 18.20 1.00 -3 -6 1 21.00 1.30 2 6 -1 142.49 4.40 2 6 -1 129.29 4.30 -2 -6 1 132.49 4.50 -2 -6 1 131.49 4.20 -2 -6 1 137.59 4.20 1 6 -1 235.38 7.00 1 6 -1 231.28 7.10 -1 -6 1 222.88 7.30 -1 -6 1 241.78 7.10 -1 -6 1 222.48 7.00 0 6 -1 81.39 2.80 0 -6 1 85.39 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9.50 0.70 1 6 -4 6.60 0.90 -1 -6 4 10.00 1.00 0 6 -4 6.70 0.70 0 -6 4 5.60 0.90 0 -6 4 7.40 0.80 -1 6 -4 64.29 2.20 1 -6 4 63.29 2.40 1 -6 4 62.09 2.60 -2 6 -4 75.89 2.60 2 -6 4 75.19 3.00 2 -6 4 77.69 2.90 -3 6 -4 1.90 0.90 -3 6 -4 1.80 0.60 3 -6 4 1.50 0.90 3 -6 4 0.30 0.70 -4 6 -4 48.50 2.00 -4 6 -4 49.60 2.50 4 -6 4 47.90 2.50 -5 6 -4 9.20 1.20 -5 6 -4 8.60 1.50 5 -6 4 7.50 1.30 5 -6 4 9.60 1.50 -6 6 -4 0.50 0.90 -6 6 -4 0.00 1.20 6 -6 4 -0.20 1.20 -7 6 -4 15.30 2.10 -7 6 -4 16.20 2.00 7 -6 4 18.40 2.20 9 5 -4 5.10 1.90 -9 -5 4 4.50 1.30 -9 -5 4 3.60 1.80 8 5 -4 23.60 2.40 -8 -5 4 22.70 2.30 -8 -5 4 28.30 1.80 7 5 -4 11.00 1.50 7 5 -4 11.10 1.50 -7 -5 4 13.10 1.30 -7 -5 4 11.80 1.50 6 5 -4 51.29 2.60 6 5 -4 55.69 2.40 -6 -5 4 49.99 2.10 -6 -5 4 48.50 2.40 5 5 -4 20.00 1.30 5 5 -4 20.50 1.50 -5 -5 4 18.20 1.10 -5 -5 4 19.60 1.50 4 5 -4 18.80 1.50 4 5 -4 17.60 1.10 -4 -5 4 15.80 1.20 -4 -5 4 17.90 1.00 3 5 -4 31.10 1.40 -3 -5 4 31.10 1.70 -3 -5 4 35.20 1.30 2 5 -4 0.10 0.50 2 5 -4 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34.70 2.50 9 3 -4 71.59 4.00 8 3 -4 -0.10 1.40 -8 -3 4 -0.10 1.00 -8 -3 4 1.10 1.20 7 3 -4 14.40 1.70 -7 -3 4 15.60 1.40 -7 -3 4 16.10 1.70 6 3 -4 90.39 3.60 6 3 -4 90.09 3.40 -6 -3 4 86.39 3.20 -6 -3 4 90.39 3.40 5 3 -4 0.10 0.60 5 3 -4 0.10 0.70 -5 -3 4 -0.10 0.70 -5 -3 4 0.20 0.50 4 3 -4 65.59 2.70 4 3 -4 72.49 2.60 -4 -3 4 71.09 2.40 -4 -3 4 66.49 2.60 3 3 -4 286.97 8.50 3 3 -4 267.17 8.70 -3 -3 4 278.27 8.60 -3 -3 4 279.07 8.40 2 3 -4 2025.80 60.39 2 3 -4 2019.00 60.19 2 3 -4 2026.60 60.09 -2 -3 4 2119.89 60.09 -2 -3 4 2071.49 60.29 -2 -3 4 2063.79 60.09 1 3 -4 2238.88 67.49 1 3 -4 2150.48 67.29 1 3 -4 2489.85 67.49 1 3 -4 2315.57 67.29 -1 -3 4 2309.87 67.49 0 3 -4 217.28 6.50 0 3 -4 224.18 6.80 0 3 -4 219.78 6.50 0 -3 4 222.08 6.60 0 -3 4 213.78 6.80 -1 3 -4 15.40 0.90 1 -3 4 16.50 0.90 1 -3 4 17.10 0.90 1 -3 4 16.00 0.80 -2 3 -4 28.90 1.00 -2 3 -4 28.00 1.00 2 -3 4 31.90 1.40 2 -3 4 32.20 1.40 2 -3 4 33.00 1.20 -3 3 -4 35.60 1.70 -3 3 -4 39.80 1.40 -3 3 -4 37.90 1.30 3 -3 4 41.30 1.50 3 -3 4 36.70 1.70 3 -3 4 41.00 1.70 -4 3 -4 1.60 0.70 -4 3 -4 2.10 0.40 4 -3 4 1.90 0.60 4 -3 4 2.00 0.70 4 -3 4 1.30 0.60 -5 3 -4 2.10 0.80 -5 3 -4 1.70 0.50 5 -3 4 1.80 0.70 -6 3 -4 93.29 3.60 -6 3 -4 92.49 3.20 6 -3 4 87.29 3.50 -7 3 -4 0.00 0.80 -7 3 -4 0.50 1.00 7 -3 4 0.10 0.90 -8 3 -4 5.40 1.60 -8 3 -4 6.90 1.20 8 -3 4 5.70 1.30 -9 3 -4 15.10 2.10 -9 3 -4 20.40 2.10 9 -3 4 17.80 2.20 9 2 -4 2.50 1.80 8 2 -4 35.50 2.50 -8 -2 4 32.20 2.10 7 2 -4 26.60 2.00 -7 -2 4 28.00 1.70 -7 -2 4 23.40 1.80 6 2 -4 9.90 1.20 6 2 -4 8.70 1.20 -6 -2 4 8.10 1.10 -6 -2 4 8.10 0.90 5 2 -4 13.60 1.20 5 2 -4 16.60 1.30 -5 -2 4 14.60 1.20 -5 -2 4 14.00 1.00 4 2 -4 49.60 2.00 4 2 -4 46.90 2.10 -4 -2 4 48.50 1.80 -4 -2 4 48.60 2.00 3 2 -4 28.50 1.40 3 2 -4 26.40 1.20 3 2 -4 26.80 1.10 -3 -2 4 26.30 1.30 -3 -2 4 25.30 1.10 2 2 -4 1723.43 47.90 2 2 -4 1550.04 47.90 2 2 -4 1553.94 48.10 -2 -2 4 1651.03 48.00 -2 -2 4 1679.03 47.90 -2 -2 4 1645.64 47.90 1 2 -4 1332.67 37.30 1 2 -4 1206.48 37.30 1 2 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-11 62.89 5.00 5 -3 11 70.19 3.50 -6 3 -11 0.00 0.60 -6 3 -11 0.20 1.70 6 -3 11 0.20 1.60 3 2 -11 0.70 1.50 2 2 -11 0.00 1.10 2 2 -11 0.60 1.60 1 2 -11 8.40 1.20 1 2 -11 6.40 1.50 0 2 -11 11.60 1.70 0 2 -11 12.60 1.40 -1 2 -11 5.30 0.80 -1 2 -11 4.50 1.30 1 -2 11 5.00 1.40 -2 2 -11 10.70 1.60 -2 2 -11 11.60 1.00 2 -2 11 13.40 1.60 -3 2 -11 -0.20 1.10 -3 2 -11 0.10 0.50 3 -2 11 -0.10 1.10 -4 2 -11 201.08 7.00 -4 2 -11 199.08 7.00 -4 2 -11 201.58 6.10 4 -2 11 203.18 7.00 -5 2 -11 115.49 3.70 -5 2 -11 118.29 4.80 5 -2 11 120.89 4.80 -6 2 -11 0.50 1.60 6 -2 11 1.30 1.50 -7 2 -11 0.80 0.80 -7 2 -11 0.40 1.80 7 -2 11 1.40 1.70 3 1 -11 10.70 1.70 2 1 -11 22.90 2.10 2 1 -11 17.80 2.30 1 1 -11 0.60 0.90 1 1 -11 1.30 1.40 0 1 -11 1.30 0.80 0 1 -11 1.40 1.20 -1 1 -11 8.60 0.90 -1 1 -11 8.10 1.50 1 -1 11 4.60 1.40 -2 1 -11 12.70 1.60 -2 1 -11 11.20 1.10 -3 1 -11 0.20 0.60 -3 1 -11 0.70 1.20 -3 1 -11 0.70 1.20 3 -1 11 0.30 1.10 -4 1 -11 9.10 1.50 -4 1 -11 8.50 0.90 4 -1 11 6.20 1.50 -5 1 -11 -0.40 0.60 -5 1 -11 0.00 1.30 5 -1 11 0.60 1.30 -6 1 -11 0.20 1.50 -6 1 -11 0.00 0.70 6 -1 11 -0.10 1.40 6 -1 11 0.10 1.20 -7 1 -11 5.50 1.90 -7 1 -11 7.30 1.00 7 -1 11 7.20 1.80 7 -1 11 5.30 1.70 2 0 -11 0.70 1.50 2 0 -11 0.90 1.30 1 0 -11 5.40 1.60 1 0 -11 7.80 1.30 0 0 -11 1.50 1.30 0 0 -11 2.70 0.90 0 0 11 2.30 1.50 -1 0 -11 2.70 1.30 -1 0 -11 3.00 0.80 1 0 11 2.40 1.20 -2 0 -11 12.80 1.70 -2 0 -11 12.50 1.20 -2 0 -11 13.70 1.80 2 0 11 12.60 1.70 -3 0 -11 6.20 0.80 -3 0 -11 6.30 1.40 -3 0 -11 5.00 1.30 3 0 11 5.10 1.30 -4 0 -11 23.00 1.90 -4 0 -11 24.70 1.30 4 0 11 23.50 1.90 -5 0 -11 1.20 1.10 -5 0 -11 1.90 0.70 5 0 11 1.70 1.30 -6 0 -11 4.20 0.80 -6 0 -11 2.80 1.40 6 0 11 2.20 1.30 -7 0 -11 15.40 1.40 -7 0 -11 15.40 2.00 7 0 11 14.60 1.90 7 0 11 13.60 1.80 -8 0 -11 0.50 0.90 -8 0 -11 -0.50 1.80 8 0 11 0.80 1.60 8 0 11 0.40 1.70 2 -1 -11 32.00 2.50 2 -1 -11 30.50 2.90 -2 1 11 27.70 1.30 1 -1 -11 0.60 1.00 1 -1 -11 0.80 1.40 0 -1 -11 89.19 3.50 0 -1 -11 90.49 4.10 0 1 11 87.79 4.10 -1 -1 -11 382.76 12.00 -1 -1 -11 383.26 12.60 -1 -1 -11 397.16 12.60 1 1 11 388.06 12.50 -2 -1 -11 0.60 1.20 -2 -1 -11 0.20 0.70 -2 -1 -11 -0.10 1.10 2 1 11 0.30 1.20 -3 -1 -11 1.30 1.20 -3 -1 -11 2.10 0.70 3 1 11 1.10 1.20 -4 -1 -11 2.50 0.70 -4 -1 -11 2.20 1.20 4 1 11 2.40 1.30 -5 -1 -11 2.60 0.80 -5 -1 -11 1.40 1.20 5 1 11 1.90 1.20 -6 -1 -11 0.50 1.20 -6 -1 -11 0.10 0.70 6 1 11 0.30 1.20 -7 -1 -11 0.20 0.80 -7 -1 -11 0.80 1.50 7 1 11 0.40 1.40 -8 -1 -11 20.20 1.70 -8 -1 -11 21.00 2.70 8 1 11 21.80 2.50 2 -2 -11 5.90 2.00 2 -2 -11 4.50 1.70 -2 2 11 3.30 1.30 1 -2 -11 4.50 1.30 1 -2 -11 5.20 1.80 -1 2 11 3.90 0.70 0 -2 -11 203.18 7.30 0 -2 -11 201.48 6.90 0 2 11 208.48 7.40 -1 -2 -11 250.17 8.70 -1 -2 -11 262.07 8.30 -1 -2 -11 262.27 8.70 1 2 11 256.07 8.70 -2 -2 -11 22.10 1.60 -2 -2 -11 24.90 2.10 -2 -2 -11 26.10 2.20 2 2 11 24.80 2.10 -3 -2 -11 24.90 1.60 -3 -2 -11 24.90 2.10 3 2 11 22.60 2.00 -4 -2 -11 7.20 1.00 -4 -2 -11 5.40 1.40 4 2 11 6.50 1.40 -5 -2 -11 6.70 1.40 -5 -2 -11 6.30 0.90 5 2 11 7.10 1.40 -6 -2 -11 1.20 0.80 -6 -2 -11 0.40 1.20 6 2 11 1.30 1.20 -7 -2 -11 0.30 1.20 -7 -2 -11 -0.20 0.80 7 2 11 -0.20 1.40 -8 -2 -11 28.40 2.80 -8 -2 -11 30.50 2.10 8 2 11 29.10 2.50 1 -3 -11 0.30 1.50 1 -3 -11 0.70 1.40 -1 3 11 0.60 0.80 0 -3 -11 10.90 1.60 0 -3 -11 11.00 1.80 0 -3 -11 12.00 1.90 0 3 11 12.80 2.00 0 3 11 9.90 1.00 -1 -3 -11 125.19 4.80 -1 -3 -11 117.99 4.80 -1 -3 -11 109.49 4.30 1 3 11 116.29 4.80 1 3 11 114.49 3.60 -2 -3 -11 18.30 1.70 -2 -3 -11 17.80 2.00 -2 -3 -11 22.10 2.00 2 3 11 15.80 2.00 -3 -3 -11 45.00 2.30 -3 -3 -11 47.70 2.80 3 3 11 46.90 2.80 -4 -3 -11 7.70 1.10 -4 -3 -11 5.30 1.40 4 3 11 8.70 1.60 -5 -3 -11 4.10 1.50 -5 -3 -11 3.50 0.90 5 3 11 3.50 1.30 -6 -3 -11 0.70 0.90 -6 -3 -11 -0.10 1.40 6 3 11 -0.10 1.30 -7 -3 -11 19.40 1.70 -7 -3 -11 17.90 2.10 7 3 11 20.40 2.30 -8 -3 -11 1.50 1.10 -8 -3 -11 2.60 1.70 8 3 11 2.10 1.60 0 -4 -11 31.10 2.80 0 -4 -11 28.10 2.70 0 -4 -11 31.40 2.60 0 4 11 28.10 2.90 0 4 11 25.40 1.60 -1 -4 -11 10.00 1.50 -1 -4 -11 9.90 1.70 -1 -4 -11 11.10 1.80 1 4 11 9.90 1.70 1 4 11 10.00 1.10 -2 -4 -11 3.40 1.60 -2 -4 -11 3.20 1.10 -2 -4 -11 2.50 1.40 2 4 11 2.70 1.40 2 4 11 2.30 0.60 -3 -4 -11 12.90 1.50 -3 -4 -11 18.50 2.10 3 4 11 11.50 1.60 -4 -4 -11 2.20 1.30 -4 -4 -11 1.20 0.90 4 4 11 2.10 1.40 -5 -4 -11 8.20 1.60 -5 -4 -11 8.40 1.20 5 4 11 10.10 1.80 -6 -4 -11 1.00 1.00 -6 -4 -11 1.10 1.30 6 4 11 0.80 1.30 -7 -4 -11 -0.10 1.60 7 4 11 0.40 1.40 -8 -4 -11 2.30 1.20 -8 -4 -11 0.90 1.60 8 4 11 1.40 1.60 -1 -5 -11 56.89 3.50 -1 -5 -11 62.29 3.50 -1 -5 -11 53.19 3.10 1 5 11 48.20 2.30 1 5 11 58.59 3.50 -2 -5 -11 0.30 1.40 -2 -5 -11 0.00 1.40 -2 -5 -11 0.10 1.30 2 5 11 0.00 0.70 2 5 11 0.60 1.50 -3 -5 -11 5.10 1.30 -3 -5 -11 3.40 1.70 3 5 11 3.70 1.60 3 5 11 4.20 0.70 -4 -5 -11 5.10 1.60 -4 -5 -11 5.90 1.30 4 5 11 3.20 1.40 4 5 11 5.30 0.60 -5 -5 -11 1.60 1.10 -5 -5 -11 1.20 1.50 5 5 11 1.30 1.60 -6 -5 -11 0.00 1.40 -6 -5 -11 0.10 1.00 6 5 11 0.10 1.30 -7 -5 -11 1.40 1.20 -7 -5 -11 0.50 1.60 7 5 11 0.80 1.60 -8 -5 -11 3.10 1.40 -8 -5 -11 0.60 1.80 -2 -6 -11 11.30 2.10 -2 -6 -11 13.70 2.50 -3 -6 -11 0.50 1.40 -3 -6 -11 0.90 1.70 3 6 11 0.30 1.50 3 6 11 0.70 0.80 -4 -6 -11 4.90 1.70 -4 -6 -11 6.60 1.50 4 6 11 7.60 1.70 4 6 11 5.90 0.80 -5 -6 -11 70.99 3.20 -5 -6 -11 66.69 3.80 5 6 11 70.39 3.60 5 6 11 66.99 2.40 -6 -6 -11 9.80 1.90 -6 -6 -11 12.30 1.70 6 6 11 12.10 2.00 6 6 11 12.30 0.90 -7 -6 -11 23.80 2.80 -7 -6 -11 30.60 2.40 7 6 11 28.70 2.90 -5 -7 -11 45.00 2.90 5 7 11 43.70 3.20 -1 4 -12 -0.70 1.70 -1 4 -12 0.10 0.80 -2 4 -12 6.90 0.90 -2 4 -12 6.40 1.90 0 3 -12 62.19 2.70 0 3 -12 58.29 3.70 -1 3 -12 2.00 0.90 -1 3 -12 1.60 1.60 -2 3 -12 1.90 0.80 -2 3 -12 1.30 1.60 2 -3 12 0.30 1.60 -3 3 -12 20.90 1.20 -3 3 -12 20.90 2.40 3 -3 12 22.50 2.40 -4 3 -12 82.59 4.20 -4 3 -12 86.89 2.80 4 -3 12 79.89 3.90 0 2 -12 34.00 2.80 0 2 -12 32.80 2.10 -1 2 -12 4.50 1.00 -1 2 -12 4.10 1.60 1 -2 12 4.90 1.80 -2 2 -12 4.80 1.60 -2 2 -12 7.30 1.00 2 -2 12 3.90 1.60 -3 2 -12 2.40 0.70 -3 2 -12 1.80 1.60 3 -2 12 2.30 1.60 -4 2 -12 70.69 3.90 -4 2 -12 71.59 2.50 4 -2 12 73.49 3.80 -5 2 -12 1.50 1.60 -5 2 -12 1.80 0.70 5 -2 12 1.40 1.50 0 1 -12 58.79 3.50 0 1 -12 46.10 2.50 -1 1 -12 16.00 1.60 -1 1 -12 13.40 2.10 1 -1 12 15.90 2.10 -2 1 -12 2.30 0.80 -2 1 -12 2.80 1.50 2 -1 12 2.00 1.40 -3 1 -12 24.40 1.50 -3 1 -12 22.50 2.40 -4 1 -12 47.80 2.00 -4 1 -12 51.29 3.20 4 -1 12 43.40 3.10 -5 1 -12 8.50 1.80 -5 1 -12 6.90 0.90 5 -1 12 7.30 1.80 -6 1 -12 1.40 0.80 -6 1 -12 2.00 1.80 6 -1 12 1.50 1.50 0 0 -12 0.80 1.00 0 0 -12 0.20 1.60 -1 0 -12 0.30 1.40 -1 0 -12 -0.10 0.90 1 0 12 0.40 1.50 -2 0 -12 6.40 1.00 -2 0 -12 4.30 1.50 2 0 12 5.00 1.50 -3 0 -12 -0.20 0.80 -3 0 -12 -0.60 1.50 3 0 12 0.20 1.50 -4 0 -12 32.10 1.70 -4 0 -12 31.50 2.50 -4 0 -12 28.70 2.60 4 0 12 31.40 2.50 -5 0 -12 0.30 0.70 -5 0 -12 0.20 1.50 5 0 12 0.20 1.30 -6 0 -12 1.60 1.60 -6 0 -12 1.10 0.90 6 0 12 1.50 1.50 -7 0 -12 0.80 1.70 0 -1 -12 11.00 1.50 0 -1 -12 9.40 1.80 -1 -1 -12 8.60 1.30 -1 -1 -12 9.10 1.80 1 1 12 9.00 1.80 -2 -1 -12 18.70 1.70 -2 -1 -12 19.60 2.20 2 1 12 20.20 2.20 -3 -1 -12 14.50 1.90 -3 -1 -12 11.10 1.80 -3 -1 -12 12.30 1.40 3 1 12 11.30 1.70 -4 -1 -12 72.99 2.90 4 1 12 72.59 3.60 -5 -1 -12 120.89 4.20 -5 -1 -12 130.49 5.20 5 1 12 116.69 5.00 -6 -1 -12 21.90 2.60 -6 -1 -12 22.50 1.70 6 1 12 22.00 2.50 -7 -1 -12 18.00 2.40 -7 -1 -12 17.10 2.00 7 1 12 20.10 2.40 0 -2 -12 17.20 1.90 0 -2 -12 13.00 2.00 -1 -2 -12 0.90 1.10 -1 -2 -12 1.40 1.70 1 2 12 0.90 1.80 -2 -2 -12 32.20 2.70 -2 -2 -12 31.10 2.60 -2 -2 -12 26.50 2.00 2 2 12 28.30 2.50 -3 -2 -12 7.60 1.60 -3 -2 -12 7.20 1.10 -3 -2 -12 9.70 1.80 3 2 12 6.60 1.60 -4 -2 -12 11.30 1.20 -4 -2 -12 13.20 1.80 4 2 12 11.20 1.70 -5 -2 -12 14.40 1.50 -5 -2 -12 10.50 1.80 5 2 12 12.00 1.90 -6 -2 -12 5.90 1.10 -6 -2 -12 6.00 1.90 6 2 12 6.40 1.80 -7 -2 -12 3.80 1.40 -7 -2 -12 4.10 1.90 7 2 12 4.50 1.70 -1 -3 -12 0.50 1.30 -1 -3 -12 -0.10 1.80 -1 -3 -12 1.60 1.60 1 3 12 1.10 1.70 -2 -3 -12 4.90 1.70 -2 -3 -12 4.40 1.80 -2 -3 -12 4.20 1.30 2 3 12 5.60 1.90 -3 -3 -12 9.80 2.00 -3 -3 -12 9.60 1.40 -3 -3 -12 11.70 1.90 3 3 12 10.90 2.00 -4 -3 -12 20.00 2.60 -4 -3 -12 19.30 1.80 4 3 12 19.60 2.50 -5 -3 -12 0.00 1.50 -5 -3 -12 0.30 1.00 5 3 12 -0.60 1.40 -6 -3 -12 0.60 1.00 -6 -3 -12 0.50 1.50 6 3 12 0.90 1.50 -7 -3 -12 5.40 2.10 -2 -4 -12 0.30 1.80 -2 -4 -12 -0.40 1.30 -2 -4 -12 -0.40 1.80 2 4 12 0.20 1.80 -3 -4 -12 0.40 1.20 -3 -4 -12 -0.30 1.50 -3 -4 -12 -0.20 1.60 3 4 12 -0.10 1.60 -4 -4 -12 2.60 1.80 -4 -4 -12 3.30 1.20 4 4 12 3.00 1.80 -5 -4 -12 12.30 2.20 -5 -4 -12 16.00 1.80 5 4 12 13.50 2.00 -6 -4 -12 1.20 1.10 -6 -4 -12 0.80 1.50 6 4 12 1.10 1.80 -4 -5 -12 -0.30 1.30 -4 -5 -12 0.80 1.90 4 5 12 -0.40 1.70 -5 -5 -12 9.00 1.50 -5 -5 -12 5.50 2.90 5 5 12 8.00 2.20 -4 -1 -13 11.70 2.20 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 87594 _shelx_res_file ; TITL JTM1027_0m_a.res in P-1 JTM1027_0m_a.res created by SHELXL-2019/1 at 10:29:00 on 28-Feb-2024 REM Old TITL JTM1027_0m in P-1 REM SHELXT solution in P-1 REM R1 0.106, Rweak 0.002, Alpha 0.037, Orientation as input REM Formula found by SHELXT: C16 N3 O CELL 0.71073 8.4614 9.0947 9.5360 87.739 72.963 69.028 ZERR 2.000 0.0014 0.0015 0.0016 0.002 0.002 0.002 LATT 1 SFAC C H N O UNIT 34 24 4 2 TEMP -153 SIZE 0.142 0.334 0.337 L.S. 5 BOND $H LIST 4 FMAP 2 PLAN 5 CONF ACTA 57.5 MPLA N1 > C8 MPLA C12 > C17 MPLA C1 > C6 MPLA C1 C6 N1 C7 C8 N2 WGHT 0.091900 FVAR 0.88870 O1 4 0.708905 0.564451 0.382569 11.00000 0.02479 0.01569 = 0.02403 0.00009 -0.01090 -0.00840 N1 3 0.461801 0.604155 0.308492 11.00000 0.02023 0.01570 = 0.01698 0.00120 -0.00506 -0.00622 N2 3 0.633969 0.299628 0.164114 11.00000 0.01710 0.01520 = 0.01648 0.00251 -0.00503 -0.00630 C1 1 0.468044 0.392654 0.157762 11.00000 0.01645 0.01574 = 0.01620 0.00381 -0.00416 -0.00622 C2 1 0.383478 0.334372 0.078390 11.00000 0.02157 0.01824 = 0.02224 0.00125 -0.00720 -0.00843 AFIX 43 H2 2 0.443192 0.233469 0.026117 11.00000 -1.20000 AFIX 0 C3 1 0.214380 0.423965 0.076856 11.00000 0.02227 0.02528 = 0.02377 0.00487 -0.01017 -0.01211 AFIX 43 H3 2 0.157226 0.384741 0.023461 11.00000 -1.20000 AFIX 0 C4 1 0.125243 0.573957 0.154226 11.00000 0.01704 0.02591 = 0.02344 0.00666 -0.00690 -0.00575 AFIX 43 H4 2 0.007481 0.633952 0.154015 11.00000 -1.20000 AFIX 0 C5 1 0.206339 0.634248 0.229695 11.00000 0.01984 0.01821 = 0.01976 0.00250 -0.00491 -0.00306 AFIX 43 H5 2 0.145802 0.736230 0.279815 11.00000 -1.20000 AFIX 0 C6 1 0.379928 0.544420 0.232714 11.00000 0.01806 0.01647 = 0.01508 0.00244 -0.00407 -0.00620 C7 1 0.619107 0.513631 0.311145 11.00000 0.01932 0.01551 = 0.01425 0.00237 -0.00439 -0.00785 C8 1 0.710377 0.355056 0.239963 11.00000 0.01714 0.01460 = 0.01444 0.00264 -0.00414 -0.00662 C9 1 0.620719 0.721736 0.455848 11.00000 0.03074 0.01837 = 0.01887 -0.00108 -0.00685 -0.01143 AFIX 23 H9A 2 0.664895 0.726667 0.540217 11.00000 -1.20000 H9B 2 0.491675 0.744261 0.494533 11.00000 -1.20000 AFIX 0 C10 1 0.651550 0.841892 0.355972 11.00000 0.02019 0.01822 = 0.02178 -0.00281 -0.00637 -0.00547 C11 1 0.676947 0.942639 0.279841 11.00000 0.02893 0.02081 = 0.02757 0.00197 -0.00740 -0.00917 AFIX 163 H11 2 0.697268 1.023246 0.218929 11.00000 -1.20000 AFIX 0 C12 1 0.886561 0.248524 0.248635 11.00000 0.01700 0.01398 = 0.02027 0.00331 -0.00663 -0.00724 C13 1 0.936389 0.242258 0.376931 11.00000 0.02297 0.02172 = 0.02017 0.00156 -0.00812 -0.00652 AFIX 43 H13 2 0.860641 0.313948 0.459583 11.00000 -1.20000 AFIX 0 C14 1 1.097169 0.130786 0.383273 11.00000 0.02766 0.02474 = 0.02861 0.00560 -0.01705 -0.00954 AFIX 43 H14 2 1.129576 0.125487 0.471192 11.00000 -1.20000 AFIX 0 C15 1 1.210157 0.027690 0.262790 11.00000 0.02038 0.02046 = 0.03850 0.00495 -0.01423 -0.00539 AFIX 43 H15 2 1.320346 -0.047128 0.267536 11.00000 -1.20000 AFIX 0 C16 1 1.161842 0.033995 0.134776 11.00000 0.02035 0.01882 = 0.02924 -0.00180 -0.00642 -0.00246 AFIX 43 H16 2 1.239339 -0.036390 0.051699 11.00000 -1.20000 AFIX 0 C17 1 1.000608 0.142911 0.128066 11.00000 0.02095 0.01737 = 0.02184 0.00121 -0.00811 -0.00651 AFIX 43 H17 2 0.967552 0.145639 0.040722 11.00000 -1.20000 AFIX 0 HKLF 4 REM JTM1027_0m_a.res in P-1 REM wR2 = 0.1387, GooF = S = 1.166, Restrained GooF = 1.166 for all data REM R1 = 0.0437 for 2869 Fo > 4sig(Fo) and 0.0501 for all 3456 data REM 181 parameters refined using 0 restraints END WGHT 0.0919 0.0000 REM Highest difference peak 0.418, deepest hole -0.244, 1-sigma level 0.055 Q1 1 0.4236 0.4650 0.1908 11.00000 0.05 0.42 Q2 1 0.8088 0.2997 0.2377 11.00000 0.05 0.40 Q3 1 0.2942 0.5825 0.2327 11.00000 0.05 0.40 Q4 1 0.3044 0.3827 0.0869 11.00000 0.05 0.38 Q5 1 0.5381 0.3515 0.1518 11.00000 0.05 0.38 ; _shelx_res_checksum 53329 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 0.70891(9) 0.56445(8) 0.38257(7) 0.02033(18) Uani d 1 . . N N1 0.46180(11) 0.60416(9) 0.30849(8) 0.01784(19) Uani d 1 . . N N2 0.63397(10) 0.29963(9) 0.16411(8) 0.01617(19) Uani d 1 . . C C1 0.46804(12) 0.39265(11) 0.15776(10) 0.0163(2) Uani d 1 . . C C2 0.38348(13) 0.33437(11) 0.07839(10) 0.0202(2) Uani d 1 . . H H2 0.443192 0.233469 0.026117 0.024 Uiso calc 1 . . C C3 0.21438(13) 0.42397(12) 0.07686(11) 0.0221(2) Uani d 1 . . H H3 0.157226 0.384741 0.023461 0.027 Uiso calc 1 . . C C4 0.12524(13) 0.57396(12) 0.15423(11) 0.0227(2) Uani d 1 . . H H4 0.007481 0.633952 0.154015 0.027 Uiso calc 1 . . C C5 0.20634(13) 0.63425(11) 0.22970(10) 0.0206(2) Uani d 1 . . H H5 0.145802 0.736230 0.279815 0.025 Uiso calc 1 . . C C6 0.37993(12) 0.54442(11) 0.23271(10) 0.0168(2) Uani d 1 . . C C7 0.61911(12) 0.51363(11) 0.31114(9) 0.0161(2) Uani d 1 . . C C8 0.71038(12) 0.35506(10) 0.23996(9) 0.0153(2) Uani d 1 . . C C9 0.62072(14) 0.72174(11) 0.45585(10) 0.0220(2) Uani d 1 . . H H9A 0.664895 0.726667 0.540217 0.026 Uiso calc 1 . . H H9B 0.491675 0.744261 0.494533 0.026 Uiso calc 1 . . C C10 0.65155(13) 0.84189(11) 0.35597(10) 0.0203(2) Uani d 1 . . C C11 0.67695(14) 0.94264(12) 0.27984(11) 0.0260(2) Uani d 1 . . H H11 0.697268 1.023246 0.218929 0.031 Uiso calc 1 . . C C12 0.88656(12) 0.24852(11) 0.24864(10) 0.0164(2) Uani d 1 . . C C13 0.93639(13) 0.24226(12) 0.37693(10) 0.0217(2) Uani d 1 . . H H13 0.860641 0.313948 0.459583 0.026 Uiso calc 1 . . C C14 1.09717(14) 0.13079(12) 0.38327(11) 0.0251(2) Uani d 1 . . H H14 1.129576 0.125487 0.471192 0.030 Uiso calc 1 . . C C15 1.21016(13) 0.02769(12) 0.26279(12) 0.0259(2) Uani d 1 . . H H15 1.320346 -0.047128 0.267536 0.031 Uiso calc 1 . . C C16 1.16184(13) 0.03400(12) 0.13478(11) 0.0243(2) Uani d 1 . . H H16 1.239339 -0.036390 0.051699 0.029 Uiso calc 1 . . C C17 1.00061(13) 0.14291(11) 0.12807(10) 0.0198(2) Uani d 1 . . H H17 0.967552 0.145639 0.040722 0.024 Uiso calc 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 0.0248(4) 0.0157(3) 0.0240(4) -0.0084(3) -0.0109(3) 0.0001(3) N1 0.0202(4) 0.0157(4) 0.0170(4) -0.0062(3) -0.0051(3) 0.0012(3) N2 0.0171(4) 0.0152(4) 0.0165(4) -0.0063(3) -0.0050(3) 0.0025(3) C1 0.0164(4) 0.0157(4) 0.0162(4) -0.0062(3) -0.0042(3) 0.0038(3) C2 0.0216(5) 0.0182(5) 0.0222(5) -0.0084(4) -0.0072(4) 0.0013(4) C3 0.0223(5) 0.0253(5) 0.0238(5) -0.0121(4) -0.0102(4) 0.0049(4) C4 0.0170(5) 0.0259(5) 0.0234(5) -0.0058(4) -0.0069(4) 0.0067(4) C5 0.0198(5) 0.0182(5) 0.0198(4) -0.0031(4) -0.0049(4) 0.0025(4) C6 0.0181(4) 0.0165(4) 0.0151(4) -0.0062(4) -0.0041(3) 0.0024(3) C7 0.0193(5) 0.0155(4) 0.0143(4) -0.0079(4) -0.0044(3) 0.0024(3) C8 0.0171(4) 0.0146(4) 0.0144(4) -0.0066(3) -0.0041(3) 0.0026(3) C9 0.0307(5) 0.0184(5) 0.0189(4) -0.0114(4) -0.0068(4) -0.0011(4) C10 0.0202(5) 0.0182(5) 0.0218(4) -0.0055(4) -0.0064(4) -0.0028(4) C11 0.0289(6) 0.0208(5) 0.0276(5) -0.0092(4) -0.0074(4) 0.0020(4) C12 0.0170(4) 0.0140(4) 0.0203(4) -0.0072(3) -0.0066(4) 0.0033(3) C13 0.0230(5) 0.0217(5) 0.0202(4) -0.0065(4) -0.0081(4) 0.0016(4) C14 0.0277(5) 0.0247(5) 0.0286(5) -0.0095(4) -0.0171(4) 0.0056(4) C15 0.0204(5) 0.0205(5) 0.0385(6) -0.0054(4) -0.0142(4) 0.0049(4) C16 0.0203(5) 0.0188(5) 0.0292(5) -0.0025(4) -0.0064(4) -0.0018(4) C17 0.0210(5) 0.0174(4) 0.0218(4) -0.0065(4) -0.0081(4) 0.0012(4) 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 C7 O1 C9 . . 117.08(7) ? C7 N1 C6 . . 117.06(8) ? C8 N2 C1 . . 118.73(8) ? N2 C1 C2 . . 119.45(8) ? N2 C1 C6 . . 120.70(8) ? C2 C1 C6 . . 119.83(8) ? C3 C2 C1 . . 119.79(9) ? C3 C2 H2 . . 120.1 ? C1 C2 H2 . . 120.1 ? C2 C3 C4 . . 120.30(9) ? C2 C3 H3 . . 119.8 ? C4 C3 H3 . . 119.8 ? C5 C4 C3 . . 120.87(9) ? C5 C4 H4 . . 119.6 ? C3 C4 H4 . . 119.6 ? C4 C5 C6 . . 119.81(9) ? C4 C5 H5 . . 120.1 ? C6 C5 H5 . . 120.1 ? N1 C6 C5 . . 120.06(9) ? N1 C6 C1 . . 120.56(8) ? C5 C6 C1 . . 119.38(9) ? N1 C7 O1 . . 120.57(8) ? N1 C7 C8 . . 123.68(8) ? O1 C7 C8 . . 115.75(8) ? N2 C8 C7 . . 119.21(8) ? N2 C8 C12 . . 116.98(8) ? C7 C8 C12 . . 123.80(8) ? O1 C9 C10 . . 111.63(8) ? O1 C9 H9A . . 109.3 ? C10 C9 H9A . . 109.3 ? O1 C9 H9B . . 109.3 ? C10 C9 H9B . . 109.3 ? H9A C9 H9B . . 108.0 ? C11 C10 C9 . . 177.21(10) ? C10 C11 H11 . . 180.0 ? C17 C12 C13 . . 119.09(8) ? C17 C12 C8 . . 118.53(8) ? C13 C12 C8 . . 122.21(8) ? C14 C13 C12 . . 119.89(9) ? C14 C13 H13 . . 120.1 ? C12 C13 H13 . . 120.1 ? C15 C14 C13 . . 120.63(9) ? C15 C14 H14 . . 119.7 ? C13 C14 H14 . . 119.7 ? C14 C15 C16 . . 119.73(9) ? C14 C15 H15 . . 120.1 ? C16 C15 H15 . . 120.1 ? C17 C16 C15 . . 120.12(9) ? C17 C16 H16 . . 119.9 ? C15 C16 H16 . . 119.9 ? C16 C17 C12 . . 120.54(8) ? C16 C17 H17 . . 119.7 ? C12 C17 H17 . . 119.7 ? 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 . 1.3544(11) ? O1 C9 . 1.4493(12) ? N1 C7 . 1.2976(12) ? N1 C6 . 1.3751(12) ? N2 C8 . 1.3158(11) ? N2 C1 . 1.3733(11) ? C1 C2 . 1.4094(12) ? C1 C6 . 1.4145(13) ? C2 C3 . 1.3741(13) ? C2 H2 . 0.9500 ? C3 C4 . 1.4110(15) ? C3 H3 . 0.9500 ? C4 C5 . 1.3709(14) ? C4 H4 . 0.9500 ? C5 C6 . 1.4105(13) ? C5 H5 . 0.9500 ? C7 C8 . 1.4525(13) ? C8 C12 . 1.4832(12) ? C9 C10 . 1.4648(13) ? C9 H9A . 0.9900 ? C9 H9B . 0.9900 ? C10 C11 . 1.1874(14) ? C11 H11 . 0.9500 ? C12 C17 . 1.3961(13) ? C12 C13 . 1.3991(12) ? C13 C14 . 1.3922(14) ? C13 H13 . 0.9500 ? C14 C15 . 1.3831(16) ? C14 H14 . 0.9500 ? C15 C16 . 1.3895(14) ? C15 H15 . 0.9500 ? C16 C17 . 1.3876(13) ? C16 H16 . 0.9500 ? C17 H17 . 0.9500 ? 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 C11 H11 N2 1_565 0.95 2.44 3.3164(14) 153 y 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 . . . . -179.28(8) ? C8 N2 C1 C6 . . . . -0.75(13) ? N2 C1 C2 C3 . . . . 177.16(8) ? C6 C1 C2 C3 . . . . -1.38(14) ? C1 C2 C3 C4 . . . . 0.06(14) ? C2 C3 C4 C5 . . . . 1.26(15) ? C3 C4 C5 C6 . . . . -1.21(15) ? C7 N1 C6 C5 . . . . 177.76(7) ? C7 N1 C6 C1 . . . . -1.98(14) ? C4 C5 C6 N1 . . . . -179.86(8) ? C4 C5 C6 C1 . . . . -0.13(14) ? N2 C1 C6 N1 . . . . 2.63(14) ? C2 C1 C6 N1 . . . . -178.84(8) ? N2 C1 C6 C5 . . . . -177.10(8) ? C2 C1 C6 C5 . . . . 1.42(14) ? C6 N1 C7 O1 . . . . 179.51(7) ? C6 N1 C7 C8 . . . . -0.37(14) ? C9 O1 C7 N1 . . . . 0.65(13) ? C9 O1 C7 C8 . . . . -179.47(7) ? C1 N2 C8 C7 . . . . -1.53(13) ? C1 N2 C8 C12 . . . . 177.76(7) ? N1 C7 C8 N2 . . . . 2.22(14) ? O1 C7 C8 N2 . . . . -177.66(7) ? N1 C7 C8 C12 . . . . -177.02(8) ? O1 C7 C8 C12 . . . . 3.10(13) ? C7 O1 C9 C10 . . . . -87.00(10) ? N2 C8 C12 C17 . . . . 33.33(12) ? C7 C8 C12 C17 . . . . -147.42(9) ? N2 C8 C12 C13 . . . . -141.76(9) ? C7 C8 C12 C13 . . . . 37.49(13) ? C17 C12 C13 C14 . . . . -0.54(14) ? C8 C12 C13 C14 . . . . 174.53(8) ? C12 C13 C14 C15 . . . . 1.21(15) ? C13 C14 C15 C16 . . . . -0.83(16) ? C14 C15 C16 C17 . . . . -0.23(15) ? C15 C16 C17 C12 . . . . 0.90(14) ? C13 C12 C17 C16 . . . . -0.51(14) ? C8 C12 C17 C16 . . . . -175.76(8) ?