#------------------------------------------------------------------------------ #$Date: 2024-06-01 05:13:42 +0300 (Sat, 01 Jun 2024) $ #$Revision: 292156 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/02/31/2023144.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_2023144 loop_ _publ_author_name 'Goyal, Navneet' 'Donahue, James P.' 'Thompson, Anthony' 'Zhang, Xiaodong' 'Mague, Joel T.' 'Foroozesh, Maryam' _publ_section_title ; Ethyl 2-[(2-oxo-2H-chromen-6-yl)oxy]acetate ; _journal_coeditor_code JY2047 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E Crystallographic Communications' _journal_page_first 659 _journal_page_last 662 _journal_paper_doi 10.1107/S2056989024004729 _journal_volume 80 _journal_year 2024 _chemical_formula_iupac 'C13 H12 O5' _chemical_formula_moiety 'C13 H12 O5' _chemical_formula_sum 'C13 H12 O5' _chemical_formula_weight 248.23 _chemical_name_systematic ; Ethyl 2-[(2-oxo-2H-chromen-6-yl)oxy]acetate ; _space_group_crystal_system monoclinic _space_group_IT_number 15 _space_group_name_Hall '-C 2yc' _space_group_name_H-M_alt 'C 1 2/c 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 90 _cell_angle_beta 96.062(2) _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 8.2188(4) _cell_length_b 13.8709(7) _cell_length_c 20.8370(11) _cell_measurement_reflns_used 9847 _cell_measurement_temperature 150.(2) _cell_measurement_theta_max 28.6560 _cell_measurement_theta_min 2.8929 _cell_volume 2362.2(2) _computing_cell_refinement ; SAINT (Bruker, 2021) ; _computing_data_collection ; APEX4 (Bruker, 2021) ; _computing_data_reduction ; SAINT (Bruker, 2021) ; _computing_molecular_graphics ; SHELXTL (Sheldrick, 2008) ; _computing_publication_material ; SHELXTL (Sheldrick, 2008) ; _computing_structure_refinement ; SHELXL2018/3 (Sheldrick, 2015b) ; _computing_structure_solution ; SHELXT/5 (Sheldrick, 2015a) ; _diffrn_ambient_temperature 150.(2) _diffrn_detector_area_resol_mean 7.3910 _diffrn_measured_fraction_theta_full 0.989 _diffrn_measured_fraction_theta_max 0.989 _diffrn_measurement_device 'Bruker D8 QUEST PHOTON 3 diffractometer' _diffrn_measurement_device_type 'Bruker D8 QUEST PHOTON 3 diffractometer' _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 0.0314 _diffrn_reflns_av_unetI/netI 0.0173 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_l_max 28 _diffrn_reflns_limit_l_min -28 _diffrn_reflns_number 30310 _diffrn_reflns_theta_full 28.76 _diffrn_reflns_theta_max 28.76 _diffrn_reflns_theta_min 2.89 _diffrn_source 'fine-focus sealed tube' _diffrn_source_current 30.0 _diffrn_source_power 1.50 _diffrn_source_voltage 50 _exptl_absorpt_coefficient_mu 0.108 _exptl_absorpt_correction_T_max 0.99 _exptl_absorpt_correction_T_min 0.95 _exptl_absorpt_correction_type numerical _exptl_absorpt_process_details ; (SADABS; Krause et al., 2015) ; _exptl_crystal_colour 'clear colourless' _exptl_crystal_density_diffrn 1.396 _exptl_crystal_density_method 'not measured' _exptl_crystal_description block _exptl_crystal_F_000 1040 _exptl_crystal_size_max 0.223 _exptl_crystal_size_mid 0.114 _exptl_crystal_size_min 0.073 _refine_diff_density_max 0.296 _refine_diff_density_min -0.177 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.076 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 164 _refine_ls_number_reflns 3031 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.076 _refine_ls_R_factor_all 0.0467 _refine_ls_R_factor_gt 0.0383 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0593P)^2^+0.7919P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1066 _refine_ls_wR_factor_ref 0.1154 _reflns_number_gt 2517 _reflns_number_total 3031 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file jy2047.cif _cod_data_source_block I _cod_database_code 2023144 _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 0.976 _shelx_estimated_absorpt_t_max 0.992 _shelx_hkl_file ; -2 0 0 2527.75 76.39 -4 0 0 178.38 8.30 -4 0 0 188.88 7.90 4 0 0 188.18 8.40 4 0 0 192.88 8.50 4 0 0 199.48 7.10 4 0 0 193.28 7.10 4 0 0 193.98 8.00 4 0 0 193.38 8.30 -4 0 0 191.88 7.00 4 0 0 185.18 7.30 -4 0 0 190.18 7.40 -4 0 0 192.68 8.60 6 0 0 5381.76 160.48 -6 0 0 5275.57 159.28 -6 0 0 5483.15 160.28 6 0 0 5026.30 157.88 -6 0 0 5003.20 158.98 6 0 0 5127.59 157.28 6 0 0 5284.27 159.28 -6 0 0 5355.66 160.58 -6 0 0 5258.97 158.08 -8 0 0 26.70 4.60 8 0 0 32.50 5.00 8 0 0 25.80 4.00 -8 0 0 40.50 4.60 -8 0 0 27.90 4.70 10 0 0 2.20 2.70 -10 0 0 4.60 3.20 -10 0 0 1.00 2.70 -1 -1 0 378.66 12.30 -1 -1 0 382.76 12.30 1 -1 0 361.36 11.90 1 -1 0 390.26 12.20 1 -1 0 382.86 12.30 1 -1 0 427.66 12.40 1 -1 0 384.66 12.10 1 -1 0 391.56 12.10 -1 -1 0 393.56 12.10 -1 -1 0 368.46 11.80 -1 -1 0 389.56 12.40 -1 -1 0 373.06 12.30 -1 -1 0 336.47 11.60 1 1 0 385.66 12.30 1 1 0 398.16 12.30 -1 1 0 401.46 12.40 -1 1 0 358.66 12.00 1 1 0 391.96 11.60 -1 1 0 379.76 12.30 -1 1 0 387.46 12.20 1 1 0 389.46 11.80 1 1 0 387.56 12.30 1 1 0 398.46 12.10 -1 1 0 396.16 11.80 -1 1 0 392.26 12.00 3 -1 0 221.98 8.50 -3 -1 0 232.68 8.70 -3 -1 0 226.78 8.90 -3 -1 0 231.58 7.70 -3 -1 0 216.88 8.70 -3 -1 0 228.08 8.90 3 -1 0 223.28 8.00 3 -1 0 220.48 8.90 3 -1 0 225.08 8.90 3 -1 0 220.98 8.20 3 -1 0 222.08 8.20 3 1 0 219.18 8.80 3 1 0 223.28 8.70 -3 1 0 230.38 8.30 -3 1 0 209.68 8.70 -3 1 0 223.38 8.20 -3 1 0 229.18 8.70 3 1 0 230.08 7.70 -3 1 0 220.78 9.00 3 1 0 231.08 7.60 3 1 0 223.68 8.90 3 1 0 226.38 8.80 5 -1 0 106.79 5.00 5 -1 0 101.69 5.90 -5 -1 0 113.19 6.50 5 -1 0 98.99 6.20 5 -1 0 113.89 6.50 -5 -1 0 100.99 5.80 -5 -1 0 114.59 4.90 -5 -1 0 111.29 6.50 5 -1 0 102.39 5.50 -5 -1 0 115.79 6.10 5 -1 0 104.39 5.30 -5 -1 0 110.39 4.70 5 -1 0 101.69 4.90 5 1 0 104.99 6.10 5 1 0 121.49 5.00 5 1 0 121.29 6.60 -5 1 0 112.49 5.50 -5 1 0 113.39 6.20 5 1 0 108.89 6.30 -5 1 0 113.19 5.60 5 1 0 104.59 6.00 -5 1 0 100.89 6.60 5 1 0 107.49 4.60 -7 -1 0 20.90 2.50 7 -1 0 22.30 4.00 -7 -1 0 26.90 4.20 -7 -1 0 19.90 3.80 -7 -1 0 18.40 3.40 -7 1 0 20.40 3.00 -7 1 0 25.80 4.40 7 1 0 23.20 3.60 -7 1 0 26.20 4.00 7 1 0 21.10 4.30 -9 -1 0 0.50 2.50 9 -1 0 4.20 2.90 -9 -1 0 -1.80 2.00 -9 1 0 5.50 3.10 9 1 0 1.00 2.30 -9 1 0 -0.40 4.10 -11 -1 0 4.20 3.70 11 -1 0 2.60 3.20 -11 1 0 3.90 3.70 11 1 0 4.00 3.40 4 -2 0 57.29 3.60 -4 -2 0 57.09 4.10 4 -2 0 56.29 3.50 4 -2 0 53.69 3.20 -4 -2 0 52.29 3.80 4 -2 0 54.39 3.30 -4 -2 0 58.99 2.70 -4 -2 0 53.79 3.90 4 -2 0 53.09 3.20 -4 -2 0 54.49 3.90 4 -2 0 45.90 3.80 -4 -2 0 56.69 3.10 4 2 0 48.10 3.80 -4 2 0 56.29 4.20 4 2 0 56.09 4.00 4 2 0 57.29 2.80 -4 2 0 56.69 3.30 4 2 0 47.20 3.80 -4 2 0 55.89 3.60 -4 2 0 56.29 3.70 4 2 0 54.99 2.60 4 2 0 59.59 4.00 6 -2 0 -0.30 1.70 6 -2 0 2.60 1.70 6 -2 0 0.90 1.30 -6 -2 0 1.10 0.90 6 -2 0 0.30 1.00 -6 -2 0 3.50 2.00 6 -2 0 1.50 1.30 -6 -2 0 2.90 1.60 -6 -2 0 2.20 1.00 -6 -2 0 3.30 1.90 6 2 0 1.90 1.90 -6 2 0 1.20 1.30 -6 2 0 1.60 1.80 -6 2 0 -2.10 1.20 6 2 0 0.40 0.90 6 2 0 0.80 1.40 -6 2 0 -2.10 0.90 -8 -2 0 1.30 2.20 -8 -2 0 0.00 2.20 8 -2 0 6.00 2.10 -8 -2 0 -0.90 1.50 8 -2 0 3.40 2.70 -8 2 0 -0.50 1.90 -8 2 0 -1.40 1.40 8 2 0 2.30 2.40 -8 2 0 3.30 2.70 -10 -2 0 30.70 5.90 10 -2 0 32.30 8.20 -10 -2 0 28.40 5.50 -10 2 0 25.40 5.00 -10 2 0 22.70 5.40 10 2 0 22.90 5.00 1 -3 0 22.60 1.40 -1 -3 0 21.00 1.50 -1 -3 0 19.50 1.60 -1 -3 0 21.50 1.90 -1 -3 0 22.80 1.50 -1 -3 0 20.80 1.80 -1 -3 0 20.30 2.00 1 -3 0 21.00 1.80 -1 -3 0 19.90 1.40 -1 -3 0 22.90 1.90 1 -3 0 22.10 1.90 1 -3 0 21.50 1.80 1 -3 0 20.10 2.00 1 -3 0 21.40 2.00 1 -3 0 19.80 1.00 -1 3 0 19.70 1.80 -1 3 0 21.30 1.40 1 3 0 21.50 1.50 -1 3 0 19.70 1.90 1 3 0 22.00 1.90 1 3 0 21.10 1.90 1 3 0 18.70 1.90 -1 3 0 22.40 2.00 -1 3 0 20.50 1.80 1 3 0 21.80 1.40 1 3 0 21.30 1.70 3 -3 0 139.69 5.90 -3 -3 0 138.39 4.50 3 -3 0 131.59 6.20 -3 -3 0 139.29 6.50 -3 -3 0 138.99 6.60 -3 -3 0 129.69 6.20 3 -3 0 131.79 5.50 -3 -3 0 148.19 6.70 3 -3 0 145.79 6.00 3 -3 0 133.79 6.40 -3 -3 0 128.69 6.00 -3 -3 0 132.59 5.60 3 -3 0 148.49 6.70 3 -3 0 141.99 5.30 -3 3 0 124.49 6.30 -3 3 0 136.49 6.50 -3 3 0 142.69 5.70 3 3 0 138.69 6.60 -3 3 0 141.89 6.30 3 3 0 141.89 6.10 -3 3 0 130.59 5.20 3 3 0 139.39 7.20 3 3 0 137.29 5.30 -3 3 0 142.19 6.00 3 3 0 138.89 6.40 -5 -3 0 689.83 21.70 -5 -3 0 769.22 25.40 -5 -3 0 680.13 22.20 -5 -3 0 665.03 24.40 5 -3 0 686.13 23.20 -5 -3 0 662.73 24.40 5 -3 0 669.23 23.30 5 -3 0 718.73 23.10 5 -3 0 697.63 23.70 5 -3 0 701.73 25.00 -5 -3 0 739.13 25.10 -5 3 0 737.93 24.20 -5 3 0 730.03 25.30 -5 3 0 694.83 23.00 5 3 0 707.03 21.80 -5 3 0 724.43 23.90 5 3 0 663.63 24.10 5 3 0 639.34 24.50 5 3 0 707.53 22.30 5 3 0 729.83 24.90 -7 -3 0 21.50 3.90 7 -3 0 31.50 4.90 -7 -3 0 28.10 4.30 7 -3 0 25.20 4.50 -7 -3 0 27.90 4.30 7 -3 0 23.70 3.00 -7 3 0 25.20 3.50 -7 3 0 31.70 4.60 7 3 0 23.20 3.80 -7 3 0 27.00 5.20 7 3 0 26.70 4.20 -7 3 0 33.00 4.00 -9 -3 0 11.00 4.00 9 -3 0 8.90 3.70 -9 -3 0 20.10 5.90 -9 -3 0 11.30 3.80 9 3 0 9.20 3.50 -9 3 0 13.80 4.20 -9 3 0 15.50 3.70 0 -4 0 1287.67 39.60 0 -4 0 1260.97 39.90 0 -4 0 1303.67 39.20 0 -4 0 1271.97 38.90 0 -4 0 1242.78 39.50 0 -4 0 1265.47 39.80 0 -4 0 1280.97 39.00 0 4 0 1308.77 39.90 0 4 0 1309.97 39.60 0 4 0 1320.27 39.20 -2 -4 0 131.39 5.20 2 -4 0 123.89 5.70 -2 -4 0 125.29 5.90 -2 -4 0 116.69 5.90 2 -4 0 133.29 5.90 -2 -4 0 127.59 5.20 -2 -4 0 130.19 5.80 2 -4 0 118.89 5.90 2 -4 0 125.09 5.60 -2 -4 0 124.49 4.50 2 -4 0 127.79 4.60 2 -4 0 125.49 4.60 -2 -4 0 119.59 5.70 -2 -4 0 124.89 4.50 -2 4 0 128.29 4.60 2 4 0 127.69 5.90 -2 4 0 118.69 5.70 -2 4 0 124.09 4.50 -2 4 0 127.59 5.70 -2 4 0 119.89 5.70 2 4 0 120.19 5.60 2 4 0 131.79 5.20 2 4 0 127.09 4.50 2 4 0 131.49 5.20 -2 4 0 119.49 5.70 4 -4 0 31.80 3.60 4 -4 0 36.50 2.30 -4 -4 0 31.80 3.40 4 -4 0 33.00 3.00 4 -4 0 36.20 3.30 -4 -4 0 31.90 2.30 -4 -4 0 36.80 3.20 -4 -4 0 40.50 3.60 -4 -4 0 34.00 3.50 4 -4 0 31.60 2.50 4 -4 0 32.70 3.30 4 -4 0 30.50 2.80 -4 4 0 30.30 3.20 4 4 0 34.60 2.40 4 4 0 38.80 3.50 4 4 0 27.80 2.90 4 4 0 32.40 3.40 -4 4 0 28.80 3.30 -4 4 0 33.30 2.60 -4 4 0 33.70 2.30 4 4 0 33.20 3.30 -6 -4 0 207.18 10.70 6 -4 0 198.38 9.00 -6 -4 0 194.18 9.90 6 -4 0 200.58 9.10 6 -4 0 196.68 8.30 -6 -4 0 199.48 10.50 6 -4 0 214.98 10.80 6 4 0 198.08 10.30 -6 4 0 203.28 10.60 -6 4 0 196.68 9.10 6 4 0 201.78 10.20 -6 4 0 206.08 9.80 -8 -4 0 37.20 6.00 -8 -4 0 33.00 5.30 8 -4 0 40.30 5.70 -8 -4 0 38.60 5.10 -8 4 0 44.90 5.90 -8 4 0 46.70 5.00 8 4 0 37.90 5.20 -8 4 0 40.50 4.70 -10 -4 0 0.40 2.80 10 -4 0 0.60 3.10 -10 -4 0 1.40 3.10 -10 -4 0 1.20 2.60 -10 4 0 2.20 3.40 10 4 0 -1.70 4.70 -1 -5 0 314.47 11.40 -1 -5 0 331.97 10.80 1 -5 0 308.87 11.50 -1 -5 0 323.67 11.20 1 -5 0 314.77 11.80 1 -5 0 326.77 10.10 1 -5 0 316.97 11.20 1 -5 0 299.57 12.50 1 -5 0 320.87 11.70 -1 -5 0 323.07 11.70 1 -5 0 299.87 10.80 -1 -5 0 330.67 11.80 -1 -5 0 303.87 11.60 -1 -5 0 306.97 10.80 -1 -5 0 320.07 11.20 -1 -5 0 326.97 11.20 -1 5 0 328.37 12.00 1 5 0 335.37 11.00 1 5 0 319.87 11.10 1 5 0 313.57 11.80 -1 5 0 319.97 11.70 -1 5 0 335.57 11.40 1 5 0 324.37 11.50 -1 5 0 315.67 11.70 1 5 0 313.37 11.10 -1 5 0 330.37 10.10 -1 5 0 322.97 11.30 1 5 0 316.07 11.70 -3 -5 0 0.60 0.80 3 -5 0 0.50 1.20 -3 -5 0 3.80 1.80 3 -5 0 1.30 1.30 -3 -5 0 -0.40 1.00 -3 -5 0 1.20 0.60 3 -5 0 2.30 1.60 -3 -5 0 1.10 0.60 -3 -5 0 0.30 1.00 -3 -5 0 0.50 1.20 3 -5 0 2.90 1.40 3 -5 0 0.30 1.00 3 -5 0 1.50 0.70 -3 5 0 1.10 1.20 -3 5 0 0.00 1.30 -3 5 0 -0.90 1.10 3 5 0 2.10 1.40 -3 5 0 2.60 0.90 3 5 0 1.90 1.00 -3 5 0 -0.10 0.60 3 5 0 1.40 1.00 3 5 0 1.20 1.30 -5 -5 0 18.50 2.00 -5 -5 0 21.20 3.30 5 -5 0 19.00 2.70 5 -5 0 22.20 2.10 5 -5 0 17.30 2.40 5 -5 0 21.50 2.90 5 -5 0 24.10 3.60 -5 -5 0 19.20 2.80 -5 -5 0 23.70 3.70 -5 5 0 25.40 3.40 5 5 0 20.90 2.10 -5 5 0 23.20 2.60 -5 5 0 21.40 3.40 5 5 0 21.70 3.30 5 5 0 23.50 3.10 -7 -5 0 18.00 3.60 7 -5 0 23.50 3.40 7 -5 0 19.90 4.30 -7 -5 0 23.80 4.50 -7 -5 0 16.20 3.80 -7 5 0 20.20 3.30 -7 5 0 16.70 4.00 -7 5 0 24.30 3.90 7 5 0 20.90 4.00 -9 -5 0 60.59 7.00 9 -5 0 71.89 7.50 -9 -5 0 51.29 7.00 -9 -5 0 58.79 7.20 9 5 0 68.09 7.40 -9 5 0 60.89 6.30 -9 5 0 65.09 7.60 0 -6 0 34.00 3.00 0 -6 0 43.80 2.90 0 -6 0 33.30 2.70 0 -6 0 43.00 2.40 0 -6 0 36.80 2.40 0 -6 0 41.10 3.10 0 6 0 46.50 3.30 0 6 0 40.30 3.00 0 6 0 44.60 3.40 0 6 0 41.20 2.90 0 6 0 43.40 2.60 4 -6 0 5954.30 184.58 4 -6 0 6016.20 183.98 -4 -6 0 6118.19 182.78 4 -6 0 6164.28 182.28 4 -6 0 6067.19 184.68 4 6 0 5955.10 184.48 -4 6 0 6364.46 182.78 4 6 0 6077.39 183.38 -6 -6 0 -0.50 1.40 -6 -6 0 1.70 2.10 -6 -6 0 0.40 2.00 6 -6 0 1.10 1.60 6 -6 0 3.40 2.30 6 6 0 0.30 1.90 -6 6 0 1.30 1.50 -6 6 0 -1.50 1.60 -6 6 0 -0.50 2.00 -8 -6 0 1387.46 49.50 -8 -6 0 1427.26 48.40 8 -6 0 1402.26 49.80 -8 -6 0 1433.06 49.99 8 6 0 1400.56 49.30 -8 6 0 1468.85 50.39 -8 6 0 1399.26 48.20 10 -6 0 1211.68 45.00 -10 -6 0 1156.68 43.70 -10 -6 0 1195.38 44.60 10 6 0 1201.08 44.70 1 -7 0 135.09 6.00 1 -7 0 132.79 6.60 -1 -7 0 129.49 6.50 -1 -7 0 143.99 6.90 1 -7 0 143.09 5.00 -1 -7 0 142.09 5.80 -1 -7 0 142.79 6.10 1 -7 0 146.89 7.20 -1 -7 0 140.69 5.70 -1 -7 0 137.89 6.10 -1 -7 0 137.39 6.70 -1 -7 0 144.39 6.20 1 -7 0 140.39 5.00 1 -7 0 142.79 6.20 1 -7 0 137.29 7.60 1 7 0 147.99 5.80 -1 7 0 132.79 6.70 -1 7 0 142.09 7.10 -1 7 0 149.29 7.00 1 7 0 127.79 6.10 1 7 0 138.29 6.70 -1 7 0 138.49 6.00 1 7 0 146.79 7.20 -1 7 0 133.99 6.20 1 7 0 139.39 6.70 -3 -7 0 41.30 2.40 3 -7 0 50.59 4.00 3 -7 0 41.60 3.70 3 -7 0 43.80 2.20 -3 -7 0 41.60 3.00 -3 -7 0 44.90 4.10 -3 -7 0 42.00 3.00 3 -7 0 45.80 2.60 -3 -7 0 40.20 3.70 3 -7 0 45.10 4.20 -3 -7 0 37.10 3.60 3 -7 0 50.69 4.10 -3 -7 0 41.20 2.60 -3 -7 0 44.60 3.30 -3 7 0 44.00 3.80 3 7 0 42.90 4.10 3 7 0 40.80 3.70 -3 7 0 42.10 2.10 -3 7 0 42.30 3.80 -3 7 0 44.00 3.20 3 7 0 42.30 3.30 3 7 0 44.90 3.20 -5 -7 0 3.10 2.00 5 -7 0 1.40 2.10 5 -7 0 6.00 2.00 5 -7 0 3.00 1.10 -5 -7 0 5.20 1.60 -5 -7 0 4.80 2.50 -5 -7 0 5.10 1.90 -5 7 0 4.80 2.50 5 7 0 4.20 1.50 -5 7 0 3.80 1.40 5 7 0 6.70 2.40 -5 7 0 2.60 1.60 5 7 0 2.20 1.80 -5 7 0 5.60 2.30 7 -7 0 83.99 6.20 7 -7 0 73.59 7.00 -7 -7 0 74.59 7.10 -7 -7 0 84.19 6.50 -7 -7 0 81.29 7.40 -7 7 0 81.59 6.80 -7 7 0 96.19 7.90 7 7 0 71.69 6.70 -9 -7 0 61.99 7.30 -9 -7 0 63.19 7.60 9 -7 0 52.19 7.60 -9 -7 0 62.39 6.80 -9 7 0 59.89 6.80 9 7 0 47.30 6.60 -9 7 0 73.19 8.00 0 -8 0 190.98 8.30 0 -8 0 172.38 8.30 0 -8 0 183.78 8.10 0 -8 0 186.88 7.10 0 -8 0 181.88 7.50 0 -8 0 194.38 7.20 0 -8 0 191.28 8.20 0 8 0 189.38 7.50 0 8 0 182.88 8.80 0 8 0 181.18 8.10 0 8 0 200.18 8.80 0 8 0 188.98 8.30 2 -8 0 5.20 1.90 -2 -8 0 11.60 2.20 -2 -8 0 11.20 2.40 2 -8 0 10.70 1.70 2 -8 0 13.50 2.20 2 -8 0 9.00 2.20 -2 -8 0 12.80 1.90 -2 -8 0 8.50 2.20 -2 -8 0 10.60 1.80 -2 -8 0 11.90 1.70 2 -8 0 10.10 2.40 -2 -8 0 9.50 1.90 2 8 0 9.20 2.00 2 8 0 9.60 2.00 -2 8 0 9.90 1.60 -2 8 0 12.90 2.30 2 8 0 11.50 1.90 2 8 0 7.50 2.30 -4 -8 0 16.10 2.50 4 -8 0 18.70 1.80 4 -8 0 22.10 3.70 -4 -8 0 16.70 3.00 4 -8 0 18.90 3.20 -4 -8 0 23.10 3.10 -4 -8 0 18.40 2.50 -4 -8 0 17.80 1.90 -4 -8 0 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4 -2 -8 317.07 12.10 4 -2 -8 309.37 11.50 -4 -2 8 311.67 12.90 4 -2 -8 308.57 11.00 4 -2 -8 310.77 12.70 4 -2 -8 314.97 12.60 -4 2 8 314.27 11.90 -4 2 8 320.17 12.10 4 2 -8 319.57 12.90 4 2 -8 304.47 12.10 -4 2 8 316.97 12.70 -4 2 8 307.07 11.40 4 2 -8 318.77 13.00 4 2 -8 311.57 13.10 -4 2 8 331.47 12.90 -4 2 8 310.47 12.60 -4 2 8 311.27 11.00 4 2 -8 315.37 11.10 -2 -2 8 1875.81 58.69 -2 -2 8 1922.41 59.09 -2 -2 8 1865.11 58.79 -2 -2 8 1926.11 58.69 2 -2 -8 1890.41 58.29 2 -2 -8 1864.81 58.69 2 -2 -8 1909.91 58.09 -2 -2 8 1968.40 57.69 2 -2 -8 1849.02 57.19 2 -2 -8 1989.50 59.09 2 -2 -8 1922.51 57.99 2 -2 -8 1814.82 57.09 -2 -2 8 1873.41 58.89 -2 -2 8 1853.21 56.29 -2 2 8 1899.61 58.39 2 2 -8 1908.01 58.89 2 2 -8 1875.91 58.89 -2 2 8 1830.82 58.79 -2 2 8 1852.71 57.89 -2 2 8 1905.31 57.99 2 2 -8 1871.91 58.69 2 2 -8 1840.52 57.49 -2 2 8 1857.71 58.69 0 -2 8 1219.08 37.00 0 -2 -8 1099.99 36.30 0 -2 -8 1086.19 35.70 0 -2 -8 1163.08 36.50 0 -2 -8 1176.48 36.60 0 -2 8 1150.98 35.40 0 -2 8 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135.49 6.50 5 -3 -8 145.39 6.40 -5 -3 8 137.49 8.10 -5 3 8 139.09 7.80 -5 3 8 163.18 8.40 -5 3 8 138.69 6.90 -5 3 8 134.29 6.20 -5 3 8 142.89 7.00 -5 3 8 132.19 7.50 5 3 -8 156.48 8.50 5 3 -8 134.89 6.50 3 -3 -8 643.34 22.70 3 -3 -8 667.83 22.40 -3 -3 8 671.33 20.90 3 -3 -8 664.93 22.90 -3 -3 8 663.23 22.40 -3 -3 8 663.43 22.90 3 -3 -8 649.93 21.80 -3 -3 8 705.13 23.40 -3 -3 8 647.54 20.90 -3 -3 8 683.53 23.10 -3 -3 8 654.53 23.00 -3 -3 8 644.44 23.00 3 -3 -8 665.83 21.70 3 -3 -8 651.23 21.80 -3 -3 8 656.53 20.90 3 -3 -8 656.53 22.50 -3 3 8 640.34 22.70 -3 3 8 668.03 22.90 3 3 -8 658.33 23.00 -3 3 8 662.83 22.50 -3 3 8 650.83 21.70 -3 3 8 654.83 21.80 3 3 -8 661.23 23.20 3 3 -8 663.13 20.90 3 3 -8 651.33 22.40 3 3 -8 622.34 22.90 -1 -3 8 54.29 3.80 -1 -3 8 45.80 3.50 -1 -3 8 48.10 2.40 1 -3 -8 44.70 3.00 -1 -3 8 44.80 3.40 1 -3 -8 44.30 3.20 1 -3 -8 48.00 3.70 -1 -3 8 45.30 2.40 -1 -3 8 45.90 3.40 -1 -3 8 49.99 3.60 -1 -3 8 48.70 3.10 1 -3 -8 45.80 3.40 -1 -3 8 47.90 3.40 1 -3 -8 46.10 2.80 1 -3 -8 49.90 2.90 1 3 -8 50.69 3.60 -1 3 8 44.70 3.30 -1 3 8 40.50 3.30 -1 3 8 43.90 3.50 1 3 -8 45.60 3.60 1 3 -8 42.30 3.20 -1 3 8 44.80 2.90 -1 3 8 50.29 2.90 1 3 -8 42.40 3.00 -1 3 8 49.70 2.90 1 3 -8 44.50 3.50 -1 3 8 41.80 2.80 -1 -3 -8 1910.21 57.99 -1 -3 -8 1872.71 56.69 1 -3 8 1876.91 57.49 1 -3 8 1871.51 58.39 -1 -3 -8 1824.62 57.19 1 -3 8 1868.21 56.89 -1 -3 -8 1735.33 58.19 1 -3 8 1905.51 58.29 -1 -3 -8 1864.01 58.09 -1 -3 -8 1781.62 57.59 1 -3 8 1879.61 58.09 1 -3 8 1847.32 58.29 -1 3 -8 1881.41 58.09 -1 3 -8 1946.01 58.29 -1 3 -8 1804.12 57.39 1 3 8 1826.12 57.79 1 3 8 1846.32 58.19 -1 3 -8 1898.91 58.49 -1 3 -8 1923.71 56.99 1 3 8 1917.01 57.29 1 3 8 1856.01 58.09 -1 3 -8 1823.92 58.09 -3 -3 -8 117.99 6.50 3 -3 8 119.29 6.60 -3 -3 -8 118.49 5.70 3 -3 8 110.89 6.30 -3 -3 -8 123.89 6.80 3 -3 8 113.99 5.20 3 -3 8 118.99 6.60 -3 -3 -8 113.99 6.30 3 -3 8 120.79 6.30 3 -3 8 117.99 6.70 3 3 8 115.69 6.50 -3 3 -8 120.39 6.40 3 3 8 116.29 5.00 -3 3 -8 114.99 6.70 3 3 8 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8 37.40 4.70 6 4 -8 25.70 4.30 -6 4 8 25.70 4.00 4 -4 -8 78.29 4.80 -4 -4 8 75.69 4.20 4 -4 -8 80.59 5.30 -4 -4 8 79.69 5.60 4 -4 -8 79.89 4.50 -4 -4 8 88.59 5.80 -4 -4 8 81.29 3.40 4 -4 -8 77.89 5.30 -4 -4 8 76.59 3.40 -4 -4 8 78.59 4.80 4 4 -8 72.99 5.50 -4 4 8 78.09 4.60 4 4 -8 81.79 5.00 -4 4 8 80.99 4.40 -4 4 8 80.99 4.40 4 4 -8 83.19 6.20 -4 4 8 78.99 5.30 -4 4 8 77.79 5.40 4 4 -8 79.49 5.50 4 4 -8 84.59 4.30 -4 4 8 69.69 5.00 -2 -4 8 5.10 1.90 -2 -4 8 5.60 1.70 -2 -4 8 3.00 1.40 -2 -4 8 4.70 1.60 -2 -4 8 4.30 1.60 -2 -4 8 8.70 1.60 2 -4 -8 4.60 1.20 2 -4 -8 5.50 1.60 -2 -4 8 4.30 1.20 2 -4 -8 5.20 1.30 2 -4 -8 5.70 1.40 -2 -4 8 5.00 1.60 2 -4 -8 4.80 1.40 2 -4 -8 4.10 1.40 -2 -4 8 4.80 1.10 2 -4 -8 4.60 1.70 2 4 -8 4.30 1.70 -2 4 8 4.60 1.70 -2 4 8 4.70 1.70 2 4 -8 7.80 1.50 -2 4 8 5.60 1.50 -2 4 8 3.40 1.40 2 4 -8 3.00 1.40 2 4 -8 8.10 2.00 2 4 -8 5.00 1.10 -2 4 8 8.00 1.60 -2 4 8 4.20 1.20 0 -4 -8 3.20 1.50 0 -4 8 2.00 1.20 0 -4 8 3.10 1.30 0 -4 -8 5.40 1.50 0 -4 8 2.70 1.50 0 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8 171.58 8.70 1 -7 -8 33.20 3.70 -1 -7 8 35.10 3.20 1 -7 -8 25.70 3.20 1 -7 -8 31.60 3.40 -1 -7 8 35.70 3.10 -1 -7 8 31.80 3.20 -1 -7 8 31.10 3.10 -1 -7 8 32.70 3.40 1 -7 -8 32.90 2.30 -1 -7 8 39.50 3.80 -1 -7 8 30.50 3.40 -1 -7 8 30.60 3.40 -1 7 8 35.00 2.20 1 7 -8 34.50 3.30 -1 7 8 39.70 3.70 1 7 -8 38.60 3.60 -1 7 8 35.40 2.40 -1 7 8 26.00 3.60 1 7 -8 36.20 3.70 -1 7 8 35.30 3.50 -1 7 8 25.90 3.10 1 7 -8 34.70 3.40 1 -7 8 2.60 1.50 1 -7 8 3.90 1.80 -1 -7 -8 4.80 1.50 1 -7 8 2.60 1.60 -1 -7 -8 3.90 1.90 1 -7 8 5.40 1.30 -1 -7 -8 1.80 1.30 1 -7 8 1.60 1.50 1 7 8 4.80 1.50 1 7 8 3.20 1.70 -1 7 -8 9.70 2.60 1 7 8 3.30 1.40 1 7 8 0.80 1.30 -1 7 -8 4.50 1.60 -1 7 -8 2.30 1.70 -1 7 -8 3.80 1.10 -3 -7 -8 145.39 5.70 3 -7 8 143.19 7.20 -3 -7 -8 132.29 5.70 3 -7 8 144.59 8.30 -3 -7 -8 144.79 7.90 3 -7 8 138.09 8.20 -3 -7 -8 147.09 8.50 3 7 8 141.59 5.70 -3 7 -8 146.19 8.20 3 7 8 152.78 8.00 -3 7 -8 140.59 8.40 3 7 8 136.69 8.20 -3 7 -8 154.88 7.50 -5 -7 -8 137.09 8.90 5 -7 8 111.09 8.20 5 -7 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38.40 6.30 -1 -1 -25 110.59 9.20 1 -1 25 105.09 8.80 -1 -1 -25 122.49 10.00 1 -1 25 122.49 9.70 1 -1 25 116.59 9.50 -1 1 -25 121.09 9.30 -1 1 -25 116.39 9.80 1 1 25 117.49 9.90 1 1 25 111.29 9.00 3 -1 25 2.70 5.30 3 1 25 3.70 4.50 -3 1 -25 -2.20 4.70 -6 -2 25 -0.40 2.80 -6 -2 25 0.50 3.40 6 -2 -25 -0.30 3.20 6 2 -25 3.60 3.60 -6 2 25 3.90 3.90 -4 -2 25 4.90 3.70 4 -2 -25 15.90 5.00 4 -2 -25 9.60 3.90 -4 -2 25 1.60 3.20 4 2 -25 12.10 4.30 4 2 -25 8.90 3.80 -4 2 25 1.00 3.10 2 -2 -25 3.30 3.30 2 -2 -25 -1.10 2.20 -2 -2 25 5.40 2.90 -2 -2 25 -0.30 2.50 -2 -2 25 3.40 3.20 -2 2 25 0.80 2.50 -2 2 25 -1.50 2.50 2 2 -25 0.10 2.70 2 2 -25 1.90 3.00 0 -2 -25 -2.30 2.10 0 -2 -25 -2.40 2.40 0 -2 25 1.20 2.60 0 -2 25 2.70 2.70 0 -2 25 2.50 2.80 0 2 -25 -1.40 2.40 0 2 25 1.40 3.10 0 2 -25 0.50 2.70 0 2 -25 2.80 3.00 0 2 25 1.00 2.60 2 -2 25 58.79 7.20 2 -2 25 73.89 7.90 2 -2 25 61.39 7.60 -2 -2 -25 75.19 8.30 -2 -2 -25 89.39 8.40 -2 2 -25 76.79 8.30 2 2 25 47.00 7.10 -2 2 -25 68.69 7.50 5 -3 -25 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64.69 8.40 -4 6 25 66.49 8.10 4 6 -25 63.89 8.20 2 -6 -25 19.00 5.30 -2 -6 25 19.70 4.90 -2 -6 25 13.90 4.60 -2 6 25 20.70 5.10 -2 6 25 19.50 5.00 2 6 -25 18.90 5.00 0 -6 25 -1.20 2.80 0 -6 25 12.20 4.10 0 -6 -25 6.20 3.50 0 -6 25 4.80 3.30 0 -6 -25 3.80 3.30 0 6 25 -0.40 2.60 0 6 -25 5.80 3.80 0 6 25 0.50 2.90 0 6 -25 2.80 3.30 2 -6 25 15.20 5.00 -2 -6 -25 17.80 4.90 2 -6 25 15.40 5.50 2 6 25 16.80 4.90 -2 6 -25 11.30 7.20 -2 6 -25 20.30 5.60 -3 -7 25 249.88 15.00 3 -7 -25 235.28 15.50 -3 -7 25 237.88 15.20 3 7 -25 234.38 15.00 -3 7 25 223.78 13.90 -1 -7 25 4.80 3.20 -1 -7 25 -4.70 4.10 -1 7 25 3.90 3.40 -1 7 25 2.10 3.20 -1 -7 -25 11.00 4.50 -1 -7 -25 18.20 4.80 1 -7 25 17.20 4.90 1 -7 25 18.30 5.50 1 7 25 22.50 5.40 -1 7 -25 17.40 4.70 -1 7 -25 12.10 4.20 -2 -8 25 86.29 9.00 2 -8 -25 67.69 9.00 -2 -8 25 83.89 9.10 -2 8 25 92.99 11.50 2 8 -25 95.69 9.40 -2 8 25 84.09 8.80 0 -8 25 -1.90 2.70 0 -8 25 5.50 3.50 0 -8 -25 3.20 3.50 0 -8 25 -3.60 2.50 0 8 -25 0.20 2.80 0 8 -25 4.30 3.60 0 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14.40 5.50 4 2 -26 8.00 4.00 4 2 -26 3.30 3.30 -4 2 26 6.30 3.90 -2 -2 26 113.69 9.50 2 -2 -26 132.99 10.10 -2 -2 26 121.09 10.20 -2 -2 26 116.99 9.10 2 -2 -26 117.19 10.10 -2 2 26 120.89 10.10 2 2 -26 117.69 9.90 -2 2 26 115.39 9.40 2 2 -26 133.69 10.50 0 -2 -26 64.09 7.70 0 -2 26 62.19 7.40 0 -2 -26 56.39 7.20 0 -2 26 90.49 8.30 0 -2 26 58.19 7.00 0 2 -26 43.40 7.10 0 2 26 52.49 6.90 0 2 26 66.29 7.40 0 2 -26 55.59 7.20 2 -2 26 5.80 3.50 2 -2 26 -0.60 3.20 2 -2 26 1.30 3.10 2 2 26 0.90 3.00 -2 2 -26 -1.50 3.00 -2 2 -26 -1.00 2.30 5 3 -26 9.00 4.40 3 -3 -26 4.40 3.50 3 -3 -26 7.60 4.10 -3 -3 26 5.50 3.50 -3 -3 26 4.40 4.70 -3 3 26 12.50 4.80 -3 3 26 2.30 3.00 3 3 -26 5.10 3.30 3 3 -26 5.70 3.80 1 -3 -26 1.40 3.10 1 -3 -26 -2.00 2.20 -1 -3 26 0.20 2.60 -1 -3 26 0.30 2.50 -1 -3 26 0.00 2.80 1 3 -26 -4.60 2.00 -1 3 26 -1.90 2.60 -1 3 26 -1.60 2.80 1 3 -26 0.60 2.60 1 -3 26 -0.40 2.70 -1 -3 -26 3.50 3.40 1 -3 26 3.60 3.20 1 -3 26 -0.90 2.80 -1 -3 -26 2.20 3.00 1 3 26 -1.00 2.90 1 3 26 0.70 3.10 -1 3 -26 2.40 3.00 4 -4 -26 260.07 16.10 -4 -4 26 249.68 15.50 -4 -4 26 254.37 16.40 -4 4 26 244.38 15.20 4 4 -26 255.57 15.50 4 4 -26 235.58 21.80 -2 -4 26 -0.10 2.90 2 -4 -26 1.30 3.00 -2 -4 26 -0.90 2.80 2 -4 -26 4.70 3.40 -2 4 26 1.50 3.10 -2 4 26 1.40 3.80 2 4 -26 1.90 3.10 2 4 -26 -1.00 2.70 0 -4 -26 3.00 3.10 0 -4 26 3.90 3.30 0 -4 -26 1.60 3.00 0 -4 26 5.40 3.30 0 -4 26 4.70 3.50 0 4 26 -1.70 2.70 0 4 -26 7.20 3.80 0 4 -26 8.00 5.80 0 4 26 3.60 3.20 2 -4 26 -1.60 2.70 -2 -4 -26 6.30 3.80 2 -4 26 3.50 3.50 2 4 26 2.80 3.50 -2 4 -26 0.80 3.10 -2 4 -26 0.20 3.10 -3 -5 26 75.39 10.70 3 -5 -26 77.29 9.20 -3 -5 26 88.39 9.10 -3 5 26 65.19 9.10 3 5 -26 77.89 8.80 -3 5 26 82.89 8.10 3 5 -26 74.19 8.60 1 -5 -26 6.00 3.70 1 -5 -26 7.30 4.00 -1 -5 26 8.00 3.70 -1 -5 26 5.00 3.20 -1 5 26 11.40 4.30 -1 5 26 6.10 3.50 -1 -5 -26 53.19 12.50 1 -5 26 20.50 5.60 -1 -5 -26 19.50 5.00 1 -5 26 20.70 8.30 -1 5 -26 24.20 7.00 -1 5 -26 18.50 5.40 1 5 26 25.90 5.70 -2 -6 26 16.70 5.20 2 -6 -26 7.10 4.00 -2 -6 26 16.60 5.20 2 6 -26 8.60 4.10 -2 6 26 10.80 5.00 -2 6 26 11.70 4.40 0 -6 -26 13.50 4.20 0 -6 26 5.50 3.90 0 -6 -26 14.60 4.80 0 -6 26 2.60 3.80 0 -6 26 16.20 4.90 0 6 26 7.60 3.70 0 6 -26 13.80 5.40 0 6 -26 10.20 4.50 -1 -7 26 3.80 3.50 -1 -7 26 -0.60 3.20 -1 -7 26 5.80 3.40 1 -7 -26 0.60 3.10 -1 7 26 2.40 3.10 -1 7 26 5.80 3.80 1 7 -26 -3.80 2.50 -4 0 27 -1.50 2.80 -4 0 27 -2.20 3.10 4 0 -27 -1.20 3.00 -2 0 27 2.10 3.00 2 0 -27 2.90 3.40 2 0 -27 -1.20 2.60 0 0 -27 8.60 3.60 0 0 27 -3.60 2.40 0 0 27 -1.40 2.80 0 0 -27 -3.50 3.10 2 0 27 -3.60 3.70 -2 0 -27 3.60 3.80 2 0 27 2.00 3.40 -3 -1 27 2.80 3.40 3 -1 -27 0.60 2.80 -3 -1 27 0.40 3.00 3 1 -27 6.20 5.90 -3 1 27 -1.50 3.20 3 1 -27 -3.70 2.60 -1 -1 27 5.50 3.50 -1 -1 27 -1.40 3.00 1 -1 -27 0.40 2.90 1 -1 -27 2.70 3.20 -1 -1 27 8.70 4.10 1 1 -27 8.30 4.30 -1 1 27 0.20 3.10 -1 1 27 2.60 3.20 1 1 -27 -3.10 2.40 -1 -1 -27 10.90 4.60 1 -1 27 13.20 4.50 -1 -1 -27 16.40 5.50 1 -1 27 10.70 7.00 1 1 27 10.70 4.60 1 1 27 10.50 4.30 -1 1 -27 7.60 4.00 -4 -2 27 10.80 4.50 4 -2 -27 5.00 3.50 -4 -2 27 8.30 4.70 4 -2 -27 2.40 3.10 4 2 -27 10.60 4.10 4 2 -27 8.80 4.10 -4 2 27 4.60 3.70 -2 -2 27 82.39 8.60 -2 -2 27 61.59 9.00 -2 -2 27 77.39 9.10 2 -2 -27 80.19 9.40 2 -2 -27 88.69 8.60 2 2 -27 101.29 9.50 -2 2 27 94.69 8.50 0 -2 -27 -0.50 2.80 0 -2 -27 -1.50 3.00 0 -2 27 3.30 3.20 0 -2 27 5.80 3.50 0 -2 27 2.00 5.40 0 2 -27 0.70 3.10 0 2 27 1.10 3.00 0 2 27 1.80 3.20 3 -3 -27 0.80 3.20 -3 -3 27 -1.80 2.90 3 -3 -27 3.20 3.20 -3 3 27 1.70 3.30 3 3 -27 0.50 2.90 3 3 -27 4.60 3.90 -1 -3 27 27.20 5.50 1 -3 -27 26.50 7.30 -1 -3 27 27.20 5.60 1 -3 -27 20.40 5.10 -1 -3 27 32.20 6.50 -1 3 27 30.90 6.30 1 3 -27 32.90 6.60 -1 3 27 26.10 5.80 1 -3 27 -1.40 2.60 -1 -3 -27 2.50 4.20 -1 -3 -27 -1.70 2.40 1 -3 27 0.40 2.90 1 -3 27 -1.60 2.50 -1 3 -27 0.00 2.70 -1 3 -27 -2.80 2.80 1 3 27 -2.60 2.80 -2 -4 27 0.10 2.90 2 -4 -27 0.60 3.10 2 -4 -27 0.80 3.20 -2 4 27 -1.10 2.70 2 4 -27 -1.60 2.80 -2 4 27 -0.40 3.40 2 4 -27 -0.70 3.00 0 -4 27 75.99 9.00 0 -4 27 57.79 8.00 0 -4 -27 71.39 10.50 0 -4 -27 92.29 8.80 0 -4 27 85.89 13.20 0 4 27 84.09 8.90 0 4 -27 111.99 12.90 0 4 -27 70.89 8.40 0 4 27 94.09 8.80 1 -5 -27 11.40 4.20 -1 -5 27 12.10 4.50 -1 -5 27 9.40 4.30 -1 -5 27 12.90 4.40 1 -5 -27 13.20 5.10 1 5 -27 14.80 4.90 -1 5 27 14.50 5.40 2 0 -28 365.66 20.60 2 0 -28 358.86 19.40 -2 0 28 390.06 20.00 -2 0 28 370.36 21.40 0 0 -28 8.40 4.60 0 0 28 18.80 5.20 0 0 -28 18.20 5.20 0 0 28 18.60 5.20 -1 -1 28 -0.70 2.80 -1 -1 28 4.00 4.10 1 -1 -28 -0.20 2.90 1 1 -28 2.30 3.60 1 1 -28 -2.80 2.90 -1 1 28 0.00 3.30 -1 1 28 1.60 3.70 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' ; _shelx_hkl_checksum 8402 _shelx_res_file ; TITL JPD1517_0m_a.res in C2/c JPD1517_0m_a.res created by SHELXL-2019/1 at 15:10:43 on 02-Mar-2024 REM Old TITL JPD1517_0m in C2/c REM SHELXT solution in C2/c: R1 0.157, Rweak 0.002, Alpha 0.048 REM 1.384 for 102 systematic absences, Orientation as input REM Formula found by SHELXT: C13 O5 CELL 0.71073 8.2188 13.8709 20.8370 90.000 96.062 90.000 ZERR 8.000 0.0004 0.0007 0.0011 0.000 0.002 0.000 LATT 7 SYMM -X, Y, 1/2-Z SFAC C H O UNIT 104 96 40 TEMP -123.150 SIZE 0.073 0.114 0.223 L.S. 10 BOND $H CONF EQIV $1 -x+1/2, -y+3/2, -z+1 HTAB C5 O4_$1 HTAB C6 O3_$1 EQIV $2 -x+3/2, y-1/2, -z+3/2 HTAB C8 O1_$2 EQIV $3 -x+1, -y+1, -z+1 HTAB C12 O3_$3 ACTA 57.52 LIST 4 OMIT 0 0 2 OMIT 0 4 3 OMIT -1 1 1 FMAP 2 PLAN 5 WGHT 0.059300 0.791900 FVAR 0.64763 O1 3 0.756328 1.096537 0.745893 11.00000 0.07398 0.04060 = 0.04607 -0.01077 -0.01371 -0.01928 O2 3 0.612566 1.005990 0.674047 11.00000 0.04005 0.02733 = 0.03233 -0.00444 -0.00689 -0.00608 O3 3 0.391724 0.657008 0.571808 11.00000 0.03076 0.02259 = 0.02613 0.00092 -0.00930 -0.00249 O4 3 0.304291 0.487670 0.511989 11.00000 0.03692 0.03199 = 0.02825 0.00047 -0.01012 -0.00252 O5 3 0.436686 0.405063 0.594914 11.00000 0.03498 0.02389 = 0.02628 0.00199 -0.00394 -0.00306 C1 1 0.725243 0.840283 0.740309 11.00000 0.02751 0.03714 = 0.02287 0.00005 -0.00341 -0.00280 AFIX 43 H1 2 0.764445 0.783825 0.762671 11.00000 -1.20000 AFIX 0 C2 1 0.773585 0.927686 0.762700 11.00000 0.03249 0.04395 = 0.02421 -0.00430 -0.00438 -0.00837 AFIX 43 H2 2 0.846404 0.932070 0.801150 11.00000 -1.20000 AFIX 0 C3 1 0.717541 1.015265 0.729734 11.00000 0.03946 0.03997 = 0.02908 -0.00790 -0.00292 -0.01115 C4 1 0.560651 0.916574 0.650611 11.00000 0.02608 0.02593 = 0.02541 -0.00382 -0.00137 -0.00437 C5 1 0.453078 0.914836 0.594351 11.00000 0.03056 0.02556 = 0.02845 0.00202 -0.00586 0.00001 AFIX 43 H5 2 0.417946 0.973141 0.573336 11.00000 -1.20000 AFIX 0 C6 1 0.398348 0.826983 0.569630 11.00000 0.02626 0.02766 = 0.02453 0.00167 -0.00705 -0.00114 AFIX 43 H6 2 0.324788 0.824656 0.531298 11.00000 -1.20000 AFIX 0 C7 1 0.450736 0.741090 0.600789 11.00000 0.02264 0.02435 = 0.02347 -0.00055 -0.00242 -0.00249 C8 1 0.557043 0.743346 0.656908 11.00000 0.02443 0.02649 = 0.02181 0.00270 -0.00288 -0.00057 AFIX 43 H8 2 0.591389 0.685046 0.678111 11.00000 -1.20000 AFIX 0 C9 1 0.613679 0.832336 0.682236 11.00000 0.02199 0.03086 = 0.02028 -0.00086 -0.00149 -0.00216 C10 1 0.457511 0.571129 0.600815 11.00000 0.02878 0.02447 = 0.02262 0.00248 -0.00426 -0.00242 AFIX 23 H10A 2 0.430090 0.566985 0.645869 11.00000 -1.20000 H10B 2 0.578154 0.571536 0.601579 11.00000 -1.20000 AFIX 0 C11 1 0.387627 0.485373 0.562927 11.00000 0.02513 0.02570 = 0.02330 0.00222 -0.00011 -0.00236 C12 1 0.388695 0.314490 0.562881 11.00000 0.03843 0.02470 = 0.03169 -0.00264 0.00357 -0.00336 AFIX 23 H12A 2 0.426499 0.312769 0.519332 11.00000 -1.20000 H12B 2 0.268095 0.307832 0.558270 11.00000 -1.20000 AFIX 0 C13 1 0.466168 0.233736 0.603688 11.00000 0.04178 0.02886 = 0.05344 0.00413 0.00824 0.00432 AFIX 137 H13A 2 0.434714 0.171748 0.583483 11.00000 -1.50000 H13B 2 0.428707 0.236471 0.646769 11.00000 -1.50000 H13C 2 0.585489 0.240449 0.607364 11.00000 -1.50000 AFIX 0 HKLF 4 REM JPD1517_0m_a.res in C2/c REM wR2 = 0.1154, GooF = S = 1.076, Restrained GooF = 1.076 for all data REM R1 = 0.0383 for 2517 Fo > 4sig(Fo) and 0.0467 for all 3031 data REM 164 parameters refined using 0 restraints END WGHT 0.0593 0.7920 REM Highest difference peak 0.296, deepest hole -0.177, 1-sigma level 0.036 Q1 1 0.4138 0.7850 0.5851 11.00000 0.05 0.30 Q2 1 0.6706 0.8379 0.7105 11.00000 0.05 0.29 Q3 1 0.4243 0.5307 0.5786 11.00000 0.05 0.27 Q4 1 0.5113 0.9120 0.6208 11.00000 0.05 0.26 Q5 1 0.5815 0.8770 0.6693 11.00000 0.05 0.26 ; _shelx_res_checksum 25191 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' 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 0.75633(12) 1.09654(7) 0.74589(4) 0.0550(3) Uani d 1 . . O O2 0.61257(9) 1.00599(5) 0.67405(3) 0.0340(2) Uani d 1 . . O O3 0.39172(8) 0.65701(5) 0.57181(3) 0.02737(17) Uani d 1 . . O O4 0.30429(9) 0.48767(5) 0.51199(3) 0.03335(19) Uani d 1 . . O O5 0.43669(8) 0.40506(5) 0.59491(3) 0.02889(18) Uani d 1 . . C C1 0.72524(12) 0.84028(8) 0.74031(5) 0.0296(2) Uani d 1 . . H H1 0.764445 0.783825 0.762671 0.036 Uiso calc 1 . . C C2 0.77358(13) 0.92769(8) 0.76270(5) 0.0341(2) Uani d 1 . . H H2 0.846404 0.932070 0.801150 0.041 Uiso calc 1 . . C C3 0.71754(14) 1.01526(8) 0.72973(5) 0.0366(3) Uani d 1 . . C C4 0.56065(11) 0.91657(7) 0.65061(4) 0.0261(2) Uani d 1 . . C C5 0.45308(12) 0.91484(7) 0.59435(5) 0.0288(2) Uani d 1 . . H H5 0.417946 0.973141 0.573336 0.035 Uiso calc 1 . . C C6 0.39835(11) 0.82698(7) 0.56963(4) 0.0268(2) Uani d 1 . . H H6 0.324788 0.824656 0.531298 0.032 Uiso calc 1 . . C C7 0.45074(11) 0.74109(7) 0.60079(4) 0.0238(2) Uani d 1 . . C C8 0.55704(11) 0.74335(7) 0.65691(4) 0.0246(2) Uani d 1 . . H H8 0.591389 0.685046 0.678111 0.030 Uiso calc 1 . . C C9 0.61368(11) 0.83234(7) 0.68224(4) 0.0246(2) Uani d 1 . . C C10 0.45751(12) 0.57113(7) 0.60081(4) 0.0258(2) Uani d 1 . . H H10A 0.430090 0.566985 0.645869 0.031 Uiso calc 1 . . H H10B 0.578154 0.571536 0.601579 0.031 Uiso calc 1 . . C C11 0.38763(11) 0.48537(7) 0.56293(4) 0.0249(2) Uani d 1 . . C C12 0.38869(13) 0.31449(7) 0.56288(5) 0.0316(2) Uani d 1 . . H H12A 0.426499 0.312769 0.519332 0.038 Uiso calc 1 . . H H12B 0.268095 0.307832 0.558270 0.038 Uiso calc 1 . . C C13 0.46617(15) 0.23374(8) 0.60369(6) 0.0411(3) Uani d 1 . . H H13A 0.434714 0.171748 0.583483 0.062 Uiso calc 1 . . H H13B 0.428707 0.236471 0.646769 0.062 Uiso calc 1 . . H H13C 0.585489 0.240449 0.607364 0.062 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 0.0740(6) 0.0406(5) 0.0461(5) -0.0193(4) -0.0137(4) -0.0108(4) O2 0.0400(4) 0.0273(4) 0.0323(4) -0.0061(3) -0.0069(3) -0.0044(3) O3 0.0308(4) 0.0226(3) 0.0261(3) -0.0025(2) -0.0093(3) 0.0009(2) O4 0.0369(4) 0.0320(4) 0.0283(4) -0.0025(3) -0.0101(3) 0.0005(3) O5 0.0350(4) 0.0239(3) 0.0263(3) -0.0031(3) -0.0039(3) 0.0020(3) C1 0.0275(5) 0.0371(5) 0.0229(4) -0.0028(4) -0.0034(4) 0.0001(4) C2 0.0325(5) 0.0440(6) 0.0242(4) -0.0084(4) -0.0044(4) -0.0043(4) C3 0.0395(6) 0.0400(6) 0.0291(5) -0.0112(4) -0.0029(4) -0.0079(4) C4 0.0261(4) 0.0259(5) 0.0254(4) -0.0044(3) -0.0014(3) -0.0038(3) C5 0.0306(5) 0.0256(5) 0.0285(5) 0.0000(4) -0.0059(4) 0.0020(4) C6 0.0263(4) 0.0277(5) 0.0245(4) -0.0011(3) -0.0071(3) 0.0017(3) C7 0.0226(4) 0.0244(4) 0.0235(4) -0.0025(3) -0.0024(3) -0.0005(3) C8 0.0244(4) 0.0265(4) 0.0218(4) -0.0006(3) -0.0029(3) 0.0027(3) C9 0.0220(4) 0.0309(5) 0.0203(4) -0.0022(3) -0.0015(3) -0.0009(3) C10 0.0288(5) 0.0245(4) 0.0226(4) -0.0024(3) -0.0043(3) 0.0025(3) C11 0.0251(4) 0.0257(4) 0.0233(4) -0.0024(3) -0.0001(3) 0.0022(3) C12 0.0384(5) 0.0247(5) 0.0317(5) -0.0034(4) 0.0036(4) -0.0026(4) C13 0.0418(6) 0.0289(5) 0.0534(7) 0.0043(4) 0.0082(5) 0.0041(5) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 C3 O2 C4 . . 121.57(8) ? C7 O3 C10 . . 115.08(7) ? C11 O5 C12 . . 115.90(7) ? C2 C1 C9 . . 119.89(9) ? C2 C1 H1 . . 120.1 ? C9 C1 H1 . . 120.1 ? C1 C2 C3 . . 121.67(8) ? C1 C2 H2 . . 119.2 ? C3 C2 H2 . . 119.2 ? O1 C3 O2 . . 116.42(10) ? O1 C3 C2 . . 126.09(10) ? O2 C3 C2 . . 117.48(9) ? O2 C4 C9 . . 121.13(8) ? O2 C4 C5 . . 117.22(9) ? C9 C4 C5 . . 121.64(9) ? C6 C5 C4 . . 118.87(9) ? C6 C5 H5 . . 120.6 ? C4 C5 H5 . . 120.6 ? C5 C6 C7 . . 120.35(8) ? C5 C6 H6 . . 119.8 ? C7 C6 H6 . . 119.8 ? O3 C7 C8 . . 123.44(8) ? O3 C7 C6 . . 116.07(7) ? C8 C7 C6 . . 120.49(8) ? C7 C8 C9 . . 119.51(9) ? C7 C8 H8 . . 120.2 ? C9 C8 H8 . . 120.2 ? C4 C9 C8 . . 119.14(8) ? C4 C9 C1 . . 118.25(9) ? C8 C9 C1 . . 122.61(9) ? O3 C10 C11 . . 109.44(7) ? O3 C10 H10A . . 109.8 ? C11 C10 H10A . . 109.8 ? O3 C10 H10B . . 109.8 ? C11 C10 H10B . . 109.8 ? H10A C10 H10B . . 108.2 ? O4 C11 O5 . . 125.15(9) ? O4 C11 C10 . . 126.30(9) ? O5 C11 C10 . . 108.54(7) ? O5 C12 C13 . . 107.74(8) ? O5 C12 H12A . . 110.2 ? C13 C12 H12A . . 110.2 ? O5 C12 H12B . . 110.2 ? C13 C12 H12B . . 110.2 ? H12A C12 H12B . . 108.5 ? C12 C13 H13A . . 109.5 ? C12 C13 H13B . . 109.5 ? H13A C13 H13B . . 109.5 ? C12 C13 H13C . . 109.5 ? H13A C13 H13C . . 109.5 ? H13B C13 H13C . . 109.5 ? 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 C3 . 1.2096(13) ? O2 C3 . 1.3769(12) ? O2 C4 . 1.3838(11) ? O3 C7 . 1.3778(11) ? O3 C10 . 1.4169(11) ? O4 C11 . 1.2013(11) ? O5 C11 . 1.3383(11) ? O5 C12 . 1.4573(11) ? C1 C2 . 1.3440(14) ? C1 C9 . 1.4432(12) ? C1 H1 . 0.9500 ? C2 C3 . 1.4467(16) ? C2 H2 . 0.9500 ? C4 C9 . 1.3888(13) ? C4 C5 . 1.3920(12) ? C5 C6 . 1.3798(13) ? C5 H5 . 0.9500 ? C6 C7 . 1.4026(13) ? C6 H6 . 0.9500 ? C7 C8 . 1.3842(12) ? C8 C9 . 1.4025(13) ? C8 H8 . 0.9500 ? C10 C11 . 1.5074(12) ? C10 H10A . 0.9900 ? C10 H10B . 0.9900 ? C12 C13 . 1.5062(15) ? C12 H12A . 0.9900 ? C12 H12B . 0.9900 ? C13 H13A . 0.9800 ? C13 H13B . 0.9800 ? C13 H13C . 0.9800 ? 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 C5 H5 O4 7_566 0.95 2.47 3.1973(12) 133.2 yes C6 H6 O3 7_566 0.95 2.65 3.5965(11) 172.1 yes C1 H1 O1 4_646 0.95 2.61 3.3951(15) 140 yes C8 H8 O1 4_646 0.95 2.27 3.1536(12) 154.0 yes C12 H12A O3 5_666 0.99 2.57 3.5156(13) 159.4 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 C9 C1 C2 C3 . . . . -0.47(16) ? C4 O2 C3 O1 . . . . 179.55(10) ? C4 O2 C3 C2 . . . . 0.72(15) ? C1 C2 C3 O1 . . . . -178.93(12) ? C1 C2 C3 O2 . . . . -0.23(16) ? C3 O2 C4 C9 . . . . -0.50(15) ? C3 O2 C4 C5 . . . . 179.29(9) ? O2 C4 C5 C6 . . . . -179.84(9) ? C9 C4 C5 C6 . . . . -0.05(15) ? C4 C5 C6 C7 . . . . -0.08(15) ? C10 O3 C7 C8 . . . . -4.68(13) ? C10 O3 C7 C6 . . . . 174.59(8) ? C5 C6 C7 O3 . . . . -178.87(8) ? C5 C6 C7 C8 . . . . 0.43(15) ? O3 C7 C8 C9 . . . . 178.61(8) ? C6 C7 C8 C9 . . . . -0.63(14) ? O2 C4 C9 C8 . . . . 179.62(8) ? C5 C4 C9 C8 . . . . -0.16(15) ? O2 C4 C9 C1 . . . . -0.21(14) ? C5 C4 C9 C1 . . . . 180.00(8) ? C7 C8 C9 C4 . . . . 0.50(14) ? C7 C8 C9 C1 . . . . -179.67(8) ? C2 C1 C9 C4 . . . . 0.69(14) ? C2 C1 C9 C8 . . . . -179.14(9) ? C7 O3 C10 C11 . . . . -177.82(7) ? C12 O5 C11 O4 . . . . 2.60(14) ? C12 O5 C11 C10 . . . . -176.17(7) ? O3 C10 C11 O4 . . . . 8.06(14) ? O3 C10 C11 O5 . . . . -173.20(7) ? C11 O5 C12 C13 . . . . 175.57(8) ?