#------------------------------------------------------------------------------ #$Date: 2022-09-28 02:58:33 +0100 (Wed, 28 Sep 2022) $ #$Revision: 278239 $ #$URL: svn://www.crystallography.net/cod/cif/2/24/41/2244184.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_2244184 loop_ _publ_author_name 'Cattey, H\'el\`ene' 'Boni, Gilles' 'Pourchet, Sylvie' 'Plasseraud, Laurent' _publ_section_title ; Crystal structure of the monoglycidyl ether of isoeugenol ; _journal_coeditor_code DJ2051 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first ; ; _journal_paper_doi 10.1107/S2056989022009264 _journal_volume 78 _journal_year 2022 _chemical_formula_iupac 'C13 H16 O3' _chemical_formula_moiety 'C13 H16 O3' _chemical_formula_sum 'C13 H16 O3' _chemical_formula_weight 220.26 _chemical_name_common ; Monoglycidyl ether of isoeugenol ; _chemical_name_systematic ; 2-[2-Methoxy-4-(prop-1-en-1-yl)phenoxymethyl]oxirane ; _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 direct _atom_sites_solution_secondary difmap _audit_creation_method ; Olex2 1.2 (compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155) ; _cell_angle_alpha 74.808(3) _cell_angle_beta 85.309(4) _cell_angle_gamma 77.430(3) _cell_formula_units_Z 2 _cell_length_a 4.5931(5) _cell_length_b 8.9134(9) _cell_length_c 15.0764(18) _cell_measurement_reflns_used 5145 _cell_measurement_temperature 150 _cell_measurement_theta_max 26.57 _cell_measurement_theta_min 2.47 _cell_volume 581.18(11) _computing_cell_refinement ; SAINT (Bruker, 2016) ; _computing_data_collection ; APEX3 (Bruker, 2020) ; _computing_data_reduction ; SAINT (Bruker, 2016) ; _computing_molecular_graphics ; OLEX2 (Dolomanov et al., 2009) ; _computing_publication_material ; OLEX2 (Dolomanov et al., 2009) ; _computing_structure_refinement ; SHELXL2018/3 (Sheldrick, 2015b) ; _computing_structure_solution ; SHELXT2014/5 (Sheldrick, 2015a) ; _diffrn_ambient_temperature 150.00 _diffrn_detector 'CCD Plate' _diffrn_detector_area_resol_mean 8.3 _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.997 _diffrn_measurement_device '\k-geometry diffractometer' _diffrn_measurement_device_type 'Bruker kappa APEXII' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_probe x-ray _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0383 _diffrn_reflns_av_unetI/netI 0.0333 _diffrn_reflns_limit_h_max 5 _diffrn_reflns_limit_h_min -5 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_number 17290 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.510 _diffrn_reflns_theta_min 2.419 _diffrn_source 'X-ray tube' _diffrn_source_current 5.0 _diffrn_source_power 0.1 _diffrn_source_voltage 20.0 _exptl_absorpt_coefficient_mu 0.088 _exptl_absorpt_correction_T_max 0.7456 _exptl_absorpt_correction_T_min 0.6681 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; (SADABS; Krause et al., 2015) ; _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.259 _exptl_crystal_description PRISM _exptl_crystal_F_000 236 _exptl_crystal_size_max 0.5 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.15 _refine_diff_density_max 0.332 _refine_diff_density_min -0.193 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.032 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 147 _refine_ls_number_reflns 2647 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.032 _refine_ls_R_factor_all 0.0811 _refine_ls_R_factor_gt 0.0493 _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^)+(0.0417P)^2^+0.3763P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1100 _refine_ls_wR_factor_ref 0.1283 _reflns_number_gt 1865 _reflns_number_total 2647 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file dj2051sup1.cif _cod_data_source_block I _cod_database_code 2244184 _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 0.957 _shelx_estimated_absorpt_t_max 0.987 _shelx_hkl_file ; -1 0 0 199.28 7.40 -1 0 0 201.18 7.40 -1 0 0 200.68 7.40 -1 0 0 200.88 7.40 -1 0 0 204.28 7.50 -1 0 0 201.88 7.50 -1 0 0 198.48 7.60 1 0 0 197.98 7.40 1 0 0 200.58 7.50 1 0 0 195.08 7.40 1 0 0 195.98 7.40 1 0 0 200.38 7.50 1 0 0 203.58 7.60 -2 0 0 61.49 2.90 -2 0 0 58.19 3.00 -2 0 0 62.39 3.00 -2 0 0 59.79 3.00 -2 0 0 59.19 3.20 -2 0 0 64.79 3.40 -2 0 0 57.79 3.20 2 0 0 59.59 2.60 2 0 0 61.89 3.00 2 0 0 59.19 2.80 2 0 0 59.49 2.90 2 0 0 61.39 3.00 2 0 0 62.69 3.30 2 0 0 67.99 3.40 -3 0 0 48.10 2.90 -3 0 0 46.60 3.00 -3 0 0 49.20 3.20 -3 0 0 46.50 3.00 -3 0 0 49.70 3.50 -3 0 0 47.00 3.00 3 0 0 49.80 2.80 3 0 0 47.50 2.20 3 0 0 50.29 3.40 3 0 0 49.60 3.00 -4 0 0 1.20 1.80 -4 0 0 6.20 2.40 -4 0 0 4.20 1.90 -4 0 0 2.30 1.80 4 0 0 5.80 2.00 4 0 0 3.50 1.80 4 0 0 3.50 1.80 -5 0 0 38.50 4.30 -5 0 0 49.99 5.20 -5 0 0 41.00 4.30 -5 0 0 42.80 4.40 5 0 0 45.70 4.20 5 0 0 45.80 4.20 5 -1 0 14.30 2.90 5 -1 0 17.90 3.50 -5 1 0 19.60 3.80 -5 1 0 13.20 3.30 -5 1 0 15.20 3.00 -5 1 0 21.60 3.30 4 -1 0 1.90 1.70 4 -1 0 0.30 1.90 4 -1 0 2.00 1.80 -4 1 0 2.50 2.30 -4 1 0 -0.30 1.30 -4 1 0 2.70 2.10 -4 1 0 2.40 1.90 -4 1 0 0.80 1.90 3 -1 0 28.50 2.00 3 -1 0 26.40 2.20 3 -1 0 24.80 1.80 -3 1 0 27.90 2.40 -3 1 0 20.40 2.30 -3 1 0 25.80 2.20 -3 1 0 25.90 2.50 -3 1 0 27.30 2.90 -3 1 0 32.10 2.90 2 -1 0 -1.80 0.80 2 -1 0 0.70 0.80 2 -1 0 -1.90 0.70 2 -1 0 1.90 0.90 2 -1 0 1.90 1.10 2 -1 0 1.60 0.90 -2 1 0 -0.70 0.90 -2 1 0 -1.50 1.00 -2 1 0 -0.40 1.00 -2 1 0 -1.40 1.10 -2 1 0 -1.00 0.80 1 -1 0 491.65 17.70 1 -1 0 499.75 17.80 1 -1 0 485.55 17.80 1 -1 0 489.95 17.90 1 -1 0 493.95 17.70 1 -1 0 513.85 17.70 1 -1 0 500.95 17.70 -1 1 0 474.85 17.70 -1 1 0 478.25 17.90 -1 1 0 490.35 17.70 -1 1 0 490.85 17.70 -1 1 0 492.35 17.70 -1 1 0 495.45 17.80 -1 1 0 477.75 17.70 0 -1 0 -0.10 0.30 0 -1 0 -0.40 0.20 0 -1 0 0.00 0.20 0 -1 0 0.00 0.10 0 -1 0 -0.20 0.20 0 1 0 -0.20 0.10 0 1 0 0.00 0.10 0 1 0 0.90 0.30 0 1 0 0.40 0.20 0 1 0 0.40 0.30 0 1 0 0.90 0.30 0 1 0 0.20 0.30 -1 -1 0 143.89 5.60 -1 -1 0 147.69 5.60 -1 -1 0 145.29 5.60 -1 -1 0 148.39 5.50 -1 -1 0 148.69 5.80 -1 -1 0 147.09 5.60 1 1 0 143.69 5.60 1 1 0 144.09 5.60 1 1 0 151.58 5.60 1 1 0 145.39 5.60 1 1 0 147.19 5.50 1 1 0 148.69 5.90 1 1 0 144.09 5.80 -2 -1 0 -0.30 0.90 -2 -1 0 -0.80 0.90 -2 -1 0 -0.50 0.90 -2 -1 0 0.00 0.80 -2 -1 0 0.00 1.10 -2 -1 0 0.40 0.90 -2 -1 0 -0.10 0.90 2 1 0 1.10 1.00 2 1 0 1.20 1.10 2 1 0 -1.10 0.80 2 1 0 1.00 1.30 -3 -1 0 224.68 9.70 -3 -1 0 233.68 10.00 -3 -1 0 228.48 9.50 -3 -1 0 252.87 9.60 -3 -1 0 240.48 9.50 3 1 0 242.38 9.50 3 1 0 245.68 10.00 -4 -1 0 39.00 3.60 -4 -1 0 45.90 4.20 -4 -1 0 53.69 3.90 -4 -1 0 41.40 3.60 4 1 0 38.80 3.50 4 1 0 38.10 4.00 4 1 0 48.70 3.80 -5 -1 0 5.00 2.60 -5 -1 0 2.20 2.20 -5 -1 0 5.30 2.80 5 1 0 5.00 2.20 5 1 0 7.10 2.80 5 1 0 1.40 2.60 5 -2 0 0.00 2.80 5 -2 0 -1.60 3.00 -5 2 0 0.50 2.90 -5 2 0 -2.70 2.60 -5 2 0 -0.10 2.70 -5 2 0 3.70 3.30 4 -2 0 2.00 1.70 4 -2 0 3.10 2.70 4 -2 0 4.20 1.60 4 -2 0 5.20 2.30 -4 2 0 7.40 2.60 -4 2 0 9.60 2.50 -4 2 0 1.50 2.10 -4 2 0 4.10 2.00 3 -2 0 28.00 3.30 3 -2 0 23.70 2.00 3 -2 0 27.00 2.60 3 -2 0 23.80 2.10 3 -2 0 26.60 1.80 -3 2 0 31.30 3.20 -3 2 0 36.90 3.30 -3 2 0 23.50 2.20 -3 2 0 27.80 2.40 -3 2 0 20.10 2.40 -3 2 0 25.00 2.40 2 -2 0 98.59 3.80 2 -2 0 94.09 3.80 2 -2 0 98.59 4.40 2 -2 0 96.99 4.20 2 -2 0 97.49 3.90 2 -2 0 95.29 4.70 2 -2 0 92.49 4.40 -2 2 0 94.59 4.00 -2 2 0 95.99 4.60 -2 2 0 97.29 4.30 -2 2 0 94.89 4.00 -2 2 0 89.19 4.10 -2 2 0 93.39 4.20 -2 2 0 93.09 4.10 -2 2 0 95.49 4.10 1 -2 0 104.29 4.50 1 -2 0 108.69 4.70 1 -2 0 109.39 4.10 1 -2 0 116.69 4.50 1 -2 0 106.19 4.60 -1 2 0 106.99 4.20 -1 2 0 115.49 4.50 -1 2 0 109.59 4.10 -1 2 0 105.99 4.50 -1 2 0 108.29 4.70 -1 2 0 111.69 4.10 -1 2 0 108.89 4.20 -1 2 0 110.89 4.50 -1 2 0 115.59 4.50 -1 2 0 105.79 4.60 0 -2 0 301.27 11.30 0 -2 0 300.87 11.00 0 -2 0 323.57 11.40 0 -2 0 308.67 11.30 0 2 0 316.67 11.30 0 2 0 302.87 11.30 0 2 0 297.67 11.00 0 2 0 311.87 11.40 0 2 0 307.77 11.40 0 2 0 303.57 11.50 0 2 0 328.57 11.30 0 2 0 300.37 11.00 -1 -2 0 4.60 0.60 -1 -2 0 2.80 1.10 -1 -2 0 5.60 0.90 -1 -2 0 3.80 0.70 -1 -2 0 3.30 0.70 -1 -2 0 4.90 0.80 -1 -2 0 4.90 0.70 1 2 0 6.30 0.60 1 2 0 3.50 0.80 1 2 0 3.00 0.80 1 2 0 4.70 0.90 1 2 0 2.80 1.10 1 2 0 3.80 0.80 -2 -2 0 174.28 6.90 -2 -2 0 173.38 6.90 -2 -2 0 176.18 6.90 -2 -2 0 178.88 6.70 -2 -2 0 173.28 7.30 -2 -2 0 170.18 6.90 2 2 0 173.08 7.00 2 2 0 177.48 7.00 2 2 0 176.88 6.90 2 2 0 169.88 7.30 2 2 0 178.28 7.60 2 2 0 170.78 6.90 -3 -2 0 7.10 1.50 -3 -2 0 7.10 1.30 -3 -2 0 6.90 1.50 -3 -2 0 9.80 1.80 3 2 0 9.50 2.10 3 2 0 8.20 1.70 -4 -2 0 81.59 4.60 -4 -2 0 76.59 4.60 -4 -2 0 73.09 4.40 4 2 0 76.19 4.50 4 2 0 76.79 4.60 4 2 0 69.99 5.30 -5 -2 0 -0.70 2.00 -5 -2 0 1.50 2.60 -5 -2 0 -2.00 2.90 5 2 0 1.50 2.60 5 2 0 -0.20 2.60 5 2 0 -1.60 2.30 5 -3 0 -1.60 2.70 5 -3 0 1.00 3.20 -5 3 0 0.40 3.30 -5 3 0 -0.70 2.60 -5 3 0 1.60 3.50 -5 3 0 -0.60 2.80 4 -3 0 37.80 2.70 4 -3 0 37.20 4.20 4 -3 0 31.70 3.40 -4 3 0 32.20 3.20 -4 3 0 46.50 4.70 -4 3 0 36.00 3.50 -4 3 0 39.40 4.20 3 -3 0 50.29 3.50 3 -3 0 45.90 2.20 3 -3 0 46.50 2.20 3 -3 0 44.20 2.70 3 -3 0 50.89 4.00 -3 3 0 60.49 4.20 -3 3 0 41.80 3.00 -3 3 0 47.30 2.80 -3 3 0 46.70 3.00 -3 3 0 46.70 4.10 -3 3 0 43.20 2.90 2 -3 0 98.09 4.60 2 -3 0 105.69 4.70 2 -3 0 101.19 4.10 2 -3 0 102.29 4.80 2 -3 0 103.19 5.00 -2 3 0 100.19 4.90 -2 3 0 100.59 4.20 -2 3 0 100.79 4.20 -2 3 0 98.99 4.50 -2 3 0 103.69 4.20 -2 3 0 105.89 4.30 -2 3 0 97.89 4.50 1 -3 0 1.90 1.10 1 -3 0 2.10 1.10 1 -3 0 0.40 1.00 -1 3 0 0.20 0.40 -1 3 0 0.00 0.80 -1 3 0 -0.10 0.90 -1 3 0 0.70 0.80 -1 3 0 -1.80 1.10 -1 3 0 -0.50 0.80 -1 3 0 0.40 0.50 -1 3 0 0.60 0.80 -1 3 0 0.20 0.40 -1 3 0 0.50 0.30 0 -3 0 33.30 1.40 0 -3 0 32.60 2.00 0 -3 0 36.50 1.40 0 -3 0 37.30 2.10 0 -3 0 34.40 1.90 0 3 0 34.30 1.50 0 3 0 35.10 1.30 0 3 0 35.40 1.90 0 3 0 33.60 2.00 0 3 0 35.40 2.10 0 3 0 33.60 2.20 0 3 0 35.40 2.00 0 3 0 33.00 1.30 0 3 0 33.70 1.40 0 3 0 38.10 1.90 -1 -3 0 90.89 4.20 -1 -3 0 86.79 3.60 -1 -3 0 87.99 3.60 -1 -3 0 83.99 3.50 -1 -3 0 89.99 3.70 -1 -3 0 91.19 3.50 1 3 0 88.19 3.60 1 3 0 83.39 3.40 1 3 0 91.19 4.30 1 3 0 86.79 3.60 1 3 0 84.19 3.60 1 3 0 89.39 3.60 -2 -3 0 22.50 2.50 -2 -3 0 24.90 1.90 -2 -3 0 26.70 1.60 -2 -3 0 25.80 1.70 -2 -3 0 25.90 1.90 -2 -3 0 24.90 2.10 -2 -3 0 24.50 1.80 2 3 0 29.50 2.90 2 3 0 26.30 2.00 2 3 0 24.50 1.80 2 3 0 25.60 1.60 2 3 0 21.20 2.40 2 3 0 24.40 2.00 -3 -3 0 98.79 4.50 -3 -3 0 97.09 4.80 -3 -3 0 102.89 4.90 3 3 0 102.79 5.00 3 3 0 103.29 5.80 -4 -3 0 -0.70 1.20 -4 -3 0 -3.20 1.80 -4 -3 0 -0.80 1.90 4 3 0 1.00 2.10 4 3 0 0.50 1.90 4 3 0 -0.90 2.20 -5 -3 0 3.20 3.10 -5 -3 0 -2.60 1.60 -5 -3 0 2.60 2.70 5 3 0 -4.50 2.50 5 3 0 0.90 2.80 5 3 0 3.10 2.70 5 -4 0 -0.90 3.00 -5 4 0 5.90 3.50 4 -4 0 30.50 3.60 4 -4 0 35.50 4.30 -4 4 0 42.00 4.90 -4 4 0 34.60 3.40 -4 4 0 41.50 4.70 -4 4 0 36.80 3.50 3 -4 0 2.90 2.00 3 -4 0 1.90 2.10 3 -4 0 0.70 1.00 -3 4 0 4.20 2.30 -3 4 0 -0.80 1.10 -3 4 0 4.40 1.50 -3 4 0 2.30 2.30 -3 4 0 2.90 1.20 -3 4 0 0.90 1.40 2 -4 0 49.99 3.20 2 -4 0 49.80 3.60 2 -4 0 47.20 2.10 -2 4 0 47.90 2.40 -2 4 0 48.50 2.40 -2 4 0 48.10 2.40 -2 4 0 45.10 3.50 -2 4 0 49.40 2.30 1 -4 0 45.70 2.80 1 -4 0 41.10 2.90 1 -4 0 39.80 2.50 -1 4 0 42.30 2.90 -1 4 0 38.90 1.70 -1 4 0 41.90 2.60 -1 4 0 40.00 1.70 -1 4 0 40.60 1.70 -1 4 0 40.90 2.50 -1 4 0 40.80 1.60 0 -4 0 909.51 33.50 0 -4 0 925.41 33.60 0 4 0 939.71 32.90 0 4 0 939.41 33.00 0 4 0 937.71 33.60 0 4 0 934.21 33.50 0 4 0 920.01 33.50 0 4 0 931.01 33.40 0 4 0 903.91 32.90 0 4 0 904.21 33.00 0 4 0 928.11 33.70 0 4 0 921.41 33.90 -1 -4 0 117.69 4.60 -1 -4 0 111.39 4.80 -1 -4 0 110.99 5.40 -1 -4 0 118.69 4.60 -1 -4 0 112.99 4.90 -1 -4 0 112.99 4.40 -1 -4 0 111.79 4.40 1 4 0 113.29 4.60 1 4 0 127.39 5.00 1 4 0 115.29 5.50 1 4 0 107.79 4.70 1 4 0 111.79 4.40 1 4 0 107.49 4.50 1 4 0 111.79 4.60 1 4 0 117.49 4.60 -2 -4 0 0.10 1.00 -2 -4 0 0.10 0.80 -2 -4 0 -0.60 0.60 -2 -4 0 0.30 0.70 -2 -4 0 -0.40 0.90 2 4 0 0.80 1.10 2 4 0 1.00 1.00 2 4 0 1.00 1.40 2 4 0 0.50 0.60 -3 -4 0 51.29 2.70 -3 -4 0 54.69 2.80 -3 -4 0 52.39 3.40 -3 -4 0 48.70 3.40 3 4 0 51.49 4.40 3 4 0 51.99 3.30 -4 -4 0 8.50 1.50 -4 -4 0 14.40 2.70 -4 -4 0 13.30 2.50 -4 -4 0 7.40 1.50 4 4 0 9.40 2.30 4 4 0 8.70 3.10 4 4 0 17.20 2.80 -5 -4 0 -0.10 1.60 -5 -4 0 2.20 2.70 -5 -4 0 -1.70 3.00 5 4 0 -5.40 2.70 5 4 0 2.10 3.00 5 4 0 0.50 2.70 4 -5 0 0.40 2.90 4 -5 0 0.10 2.40 -4 5 0 0.70 2.20 -4 5 0 -0.10 3.10 -4 5 0 1.50 3.30 3 -5 0 2.20 2.20 3 -5 0 -1.10 2.30 -3 5 0 2.30 1.40 -3 5 0 1.70 1.30 -3 5 0 2.50 2.50 -3 5 0 2.00 2.40 2 -5 0 -1.80 1.50 2 -5 0 1.50 1.80 -2 5 0 -1.00 0.80 -2 5 0 -0.20 0.80 -2 5 0 -0.30 0.80 -2 5 0 -0.10 0.60 -2 5 0 -3.00 1.70 1 -5 0 113.49 5.60 1 -5 0 115.79 5.10 1 -5 0 110.09 5.40 -1 5 0 112.99 5.70 -1 5 0 113.59 5.30 -1 5 0 112.09 4.10 -1 5 0 104.69 4.10 0 -5 0 166.58 7.00 0 -5 0 176.88 7.20 0 5 0 163.38 6.20 0 5 0 171.58 7.50 0 5 0 171.58 7.40 0 5 0 166.28 6.20 0 5 0 168.48 6.20 0 5 0 168.78 6.20 -1 -5 0 85.29 4.20 -1 -5 0 85.59 3.20 -1 -5 0 86.79 3.50 -1 -5 0 81.49 4.00 -1 -5 0 84.09 3.60 1 5 0 80.99 3.60 1 5 0 85.69 3.60 1 5 0 92.89 4.50 1 5 0 78.29 3.60 1 5 0 81.69 3.90 1 5 0 83.99 3.50 1 5 0 85.29 3.60 1 5 0 84.69 4.70 -2 -5 0 124.19 5.40 -2 -5 0 123.29 5.20 -2 -5 0 129.09 5.30 -2 -5 0 128.39 5.30 2 5 0 118.79 6.40 2 5 0 127.59 5.50 2 5 0 122.29 4.90 2 5 0 128.59 5.40 2 5 0 125.89 5.50 2 5 0 123.99 5.50 -3 -5 0 64.99 3.70 -3 -5 0 60.99 3.30 -3 -5 0 59.69 3.60 -3 -5 0 59.19 2.90 3 5 0 58.09 3.70 3 5 0 61.89 3.70 3 5 0 55.79 3.10 3 5 0 59.29 5.00 -4 -5 0 276.17 10.70 -4 -5 0 249.48 10.40 -4 -5 0 286.17 11.40 -4 -5 0 272.97 11.50 4 5 0 277.97 11.60 4 5 0 278.47 11.60 4 5 0 260.77 12.80 -5 -5 0 6.90 2.70 -5 -5 0 10.10 3.10 5 5 0 -1.90 3.10 5 5 0 7.70 3.20 5 5 0 2.20 3.00 4 -6 0 1.30 2.60 4 -6 0 0.90 3.10 -4 6 0 -0.50 1.90 -4 6 0 5.70 3.70 -4 6 0 1.40 3.50 3 -6 0 1.50 2.30 3 -6 0 1.10 2.50 -3 6 0 0.60 2.60 -3 6 0 2.20 2.60 -3 6 0 1.50 1.30 2 -6 0 12.30 2.60 2 -6 0 10.20 2.20 -2 6 0 11.00 1.20 -2 6 0 10.40 2.80 -2 6 0 7.40 0.80 -2 6 0 9.00 1.00 -2 6 0 10.90 1.30 1 -6 0 121.69 5.50 1 -6 0 120.39 6.00 -1 6 0 117.99 4.40 -1 6 0 111.69 4.30 -1 6 0 112.89 6.40 -1 6 0 121.29 5.80 0 -6 0 10.80 2.00 0 -6 0 8.00 1.60 0 6 0 8.00 1.80 0 6 0 8.60 0.80 0 6 0 8.40 0.70 0 6 0 5.90 0.70 0 6 0 7.00 0.70 -1 -6 0 -0.10 0.80 -1 -6 0 0.20 1.40 -1 -6 0 -0.30 0.60 -1 -6 0 1.50 1.10 1 6 0 -0.70 0.80 1 6 0 0.50 0.90 1 6 0 0.30 0.90 1 6 0 -0.30 0.80 1 6 0 -1.00 1.40 -2 -6 0 54.39 2.80 -2 -6 0 59.49 3.40 -2 -6 0 60.29 4.00 -2 -6 0 60.29 3.00 -2 -6 0 56.09 3.10 2 6 0 63.69 3.40 2 6 0 54.19 2.70 2 6 0 61.49 3.40 2 6 0 56.39 4.50 2 6 0 62.09 3.30 -3 -6 0 269.67 10.90 -3 -6 0 269.67 11.00 -3 -6 0 283.57 10.90 3 6 0 271.57 11.10 3 6 0 282.77 11.30 3 6 0 259.17 12.50 -4 -6 0 87.79 5.80 -4 -6 0 91.29 5.30 -4 -6 0 85.19 4.80 4 6 0 82.89 5.40 4 6 0 89.09 5.70 4 6 0 76.59 6.70 -5 -6 0 -1.80 2.80 -5 -6 0 -2.00 2.90 5 6 0 -3.80 2.80 5 6 0 -6.30 3.20 5 6 0 -1.50 3.10 3 -7 0 14.30 3.60 3 -7 0 14.40 3.20 -3 7 0 17.40 3.90 -3 7 0 10.00 3.70 2 -7 0 0.30 2.00 2 -7 0 -1.80 2.50 -2 7 0 3.20 1.70 -2 7 0 -1.90 2.70 1 -7 0 12.70 2.10 1 -7 0 10.50 2.60 -1 7 0 9.20 2.10 -1 7 0 11.00 3.20 -1 7 0 9.90 0.90 0 -7 0 -0.40 1.90 0 7 0 0.00 0.50 0 7 0 -0.70 0.60 0 7 0 0.10 1.60 0 7 0 -0.50 0.50 0 7 0 1.00 0.80 -1 -7 0 31.20 3.20 -1 -7 0 27.90 2.80 1 7 0 30.90 3.00 1 7 0 29.70 3.70 1 7 0 29.60 2.00 1 7 0 30.80 2.30 1 7 0 28.90 2.20 -2 -7 0 4.70 2.10 -2 -7 0 2.70 1.50 -2 -7 0 1.70 0.80 -2 -7 0 5.10 1.10 -2 -7 0 5.40 1.40 2 7 0 4.40 1.50 2 7 0 5.90 2.50 2 7 0 5.90 1.50 2 7 0 6.30 1.70 2 7 0 2.30 1.00 -3 -7 0 -0.40 1.50 -3 -7 0 0.80 1.70 -3 -7 0 -1.10 1.60 -3 -7 0 -3.80 2.00 3 7 0 1.60 2.00 3 7 0 0.00 2.30 3 7 0 2.50 2.00 -4 -7 0 36.60 3.90 -4 -7 0 36.90 4.10 -4 -7 0 38.20 3.50 4 7 0 41.70 4.10 4 7 0 36.00 4.20 4 7 0 32.50 4.60 -5 -7 0 -3.80 2.60 -5 -7 0 0.20 2.70 5 7 0 0.20 4.30 5 7 0 0.00 3.30 5 7 0 -7.30 3.20 3 -8 0 2.90 3.60 3 -8 0 5.20 2.80 -3 8 0 6.60 3.70 -3 8 0 7.10 3.90 2 -8 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158.08 6.70 -2 6 -4 163.48 6.60 -2 6 -4 154.08 7.30 -2 6 -4 173.38 9.60 2 -6 4 161.48 7.50 2 -6 4 169.78 8.60 -3 6 -4 15.00 2.30 -3 6 -4 25.20 4.70 3 -6 4 18.00 3.10 3 -6 4 11.10 3.10 5 5 -4 14.70 4.10 5 5 -4 4.30 4.00 5 5 -4 12.30 3.50 -5 -5 4 12.90 3.70 -5 -5 4 15.50 3.50 4 5 -4 0.50 3.00 4 5 -4 -1.70 2.30 4 5 -4 -0.60 2.50 -4 -5 4 -1.30 2.20 -4 -5 4 0.60 1.80 -4 -5 4 -0.50 2.40 3 5 -4 3.30 2.20 3 5 -4 3.10 2.00 3 5 -4 0.50 2.60 -3 -5 4 2.90 1.80 -3 -5 4 -2.00 1.70 -3 -5 4 0.60 1.50 2 5 -4 52.39 3.40 2 5 -4 48.10 2.80 2 5 -4 54.29 3.50 2 5 -4 51.09 3.00 2 5 -4 54.39 3.10 2 5 -4 53.39 4.70 -2 -5 4 54.99 3.10 -2 -5 4 53.29 3.20 -2 -5 4 48.60 2.70 1 5 -4 33.80 2.00 1 5 -4 33.60 3.50 1 5 -4 31.60 2.30 1 5 -4 30.80 2.40 1 5 -4 33.30 2.20 1 5 -4 37.70 2.50 -1 -5 4 30.80 3.10 -1 -5 4 33.40 2.20 -1 -5 4 30.00 1.80 -1 -5 4 31.20 1.90 0 5 -4 55.99 3.00 0 5 -4 60.29 3.00 0 5 -4 61.89 3.90 0 5 -4 57.79 2.80 0 5 -4 57.79 2.90 0 5 -4 57.69 2.70 0 -5 4 55.39 2.90 0 -5 4 57.69 3.80 0 -5 4 58.79 2.70 -1 5 -4 2.30 0.90 -1 5 -4 3.70 1.00 -1 5 -4 3.20 1.10 -1 5 -4 1.80 1.30 -1 5 -4 2.40 0.90 -1 5 -4 4.40 2.40 1 -5 4 3.30 1.40 1 -5 4 3.00 2.00 -2 5 -4 72.29 3.90 -2 5 -4 82.79 3.70 -2 5 -4 69.49 3.50 -2 5 -4 78.39 3.70 -2 5 -4 83.29 6.00 2 -5 4 82.59 4.50 2 -5 4 63.89 5.10 -3 5 -4 9.20 1.80 -3 5 -4 9.40 3.70 -3 5 -4 14.20 2.10 3 -5 4 11.40 2.60 3 -5 4 11.20 2.70 -4 5 -4 1.50 2.10 -4 5 -4 -0.30 4.10 4 -5 4 -2.70 2.40 4 -5 4 -1.20 2.50 5 4 -4 59.99 7.30 5 4 -4 77.79 5.80 5 4 -4 81.09 5.90 -5 -4 4 69.99 5.20 -5 -4 4 81.79 5.70 -5 -4 4 76.39 5.70 4 4 -4 24.50 4.40 4 4 -4 34.90 3.70 4 4 -4 32.50 3.40 -4 -4 4 32.60 3.40 -4 -4 4 30.30 3.40 -4 -4 4 27.30 3.20 3 4 -4 7.90 2.00 3 4 -4 10.00 2.20 3 4 -4 6.00 2.90 -3 -4 4 13.20 2.20 -3 -4 4 11.00 2.10 -3 -4 4 9.70 1.70 2 4 -4 30.00 2.20 2 4 -4 26.10 2.10 2 4 -4 28.60 2.50 2 4 -4 29.90 2.40 2 4 -4 25.80 1.80 2 4 -4 29.60 3.60 -2 -4 4 28.10 2.40 -2 -4 4 29.20 2.30 -2 -4 4 25.10 2.20 -2 -4 4 28.90 2.30 1 4 -4 9.60 1.00 1 4 -4 8.20 1.30 1 4 -4 7.20 1.30 1 4 -4 8.20 1.80 1 4 -4 7.80 1.20 1 4 -4 4.10 1.00 1 4 -4 8.10 1.20 1 4 -4 8.20 1.20 -1 -4 4 8.30 1.20 -1 -4 4 7.80 1.10 -1 -4 4 8.20 1.00 0 4 -4 81.19 4.20 0 4 -4 76.29 3.40 0 4 -4 81.29 3.50 0 4 -4 81.09 3.50 0 4 -4 80.59 3.40 0 4 -4 81.69 3.60 0 4 -4 83.09 4.00 0 -4 4 78.59 4.10 0 -4 4 78.69 3.10 0 -4 4 74.79 3.10 0 -4 4 78.29 4.10 0 -4 4 80.39 3.40 0 -4 4 80.79 3.50 0 -4 4 74.59 3.30 -1 4 -4 245.98 9.40 -1 4 -4 249.97 9.90 -1 4 -4 250.37 9.40 -1 4 -4 250.97 9.50 -1 4 -4 261.47 10.80 -1 4 -4 257.67 9.50 -1 4 -4 244.38 9.90 1 -4 4 242.28 9.40 1 -4 4 245.98 9.30 1 -4 4 249.48 9.80 1 -4 4 263.77 10.20 -2 4 -4 12.60 1.50 -2 4 -4 14.30 1.50 -2 4 -4 18.70 1.70 -2 4 -4 10.90 2.70 -2 4 -4 11.20 1.20 2 -4 4 9.60 1.90 2 -4 4 11.90 2.00 2 -4 4 11.80 1.40 2 -4 4 9.90 2.20 -3 4 -4 2.50 3.00 -3 4 -4 1.20 1.30 -3 4 -4 0.90 1.50 3 -4 4 -0.80 1.70 3 -4 4 3.00 2.00 -4 4 -4 1.60 2.00 -4 4 -4 -6.00 3.60 -4 4 -4 0.30 2.10 4 -4 4 1.30 2.40 4 -4 4 -0.30 2.20 5 3 -4 9.40 4.10 5 3 -4 5.00 3.50 5 3 -4 12.30 3.60 -5 -3 4 7.40 3.00 -5 -3 4 6.60 3.10 -5 -3 4 4.70 2.40 4 3 -4 3.20 2.60 4 3 -4 -1.90 2.80 4 3 -4 2.30 2.20 -4 -3 4 3.70 2.40 -4 -3 4 5.00 1.90 -4 -3 4 0.90 2.10 3 3 -4 3.80 2.50 3 3 -4 3.50 1.60 3 3 -4 3.70 1.70 -3 -3 4 8.90 2.00 -3 -3 4 4.10 1.50 -3 -3 4 3.60 1.70 2 3 -4 82.39 4.10 2 3 -4 80.29 4.10 2 3 -4 79.89 3.80 2 3 -4 81.39 5.00 2 3 -4 83.19 3.90 -2 -3 4 80.89 3.90 -2 -3 4 83.39 4.10 -2 -3 4 81.79 3.90 -2 -3 4 79.19 4.00 1 3 -4 311.97 12.10 1 3 -4 293.87 12.00 1 3 -4 342.17 11.80 1 3 -4 307.67 12.10 1 3 -4 326.17 12.00 1 3 -4 328.47 12.10 1 3 -4 323.87 12.20 1 3 -4 336.47 13.00 -1 -3 4 316.47 12.00 -1 -3 4 316.97 12.00 -1 -3 4 316.17 12.80 -1 -3 4 335.27 12.10 -1 -3 4 331.17 12.10 0 3 -4 169.88 6.50 0 3 -4 170.48 7.10 0 3 -4 164.98 6.50 0 3 -4 158.88 6.40 0 3 -4 169.48 6.50 0 3 -4 168.08 6.40 0 -3 4 171.08 6.90 0 -3 4 169.88 6.50 0 -3 4 166.88 6.40 0 -3 4 162.68 6.30 0 -3 4 164.68 6.40 0 -3 4 172.98 7.10 -1 3 -4 2.10 0.80 -1 3 -4 2.20 1.00 -1 3 -4 2.60 0.70 -1 3 -4 0.70 0.80 -1 3 -4 4.10 1.70 -1 3 -4 2.50 0.80 -1 3 -4 2.50 1.00 1 -3 4 2.70 1.20 1 -3 4 2.30 0.60 1 -3 4 2.90 0.50 1 -3 4 3.60 0.80 1 -3 4 4.60 1.10 1 -3 4 2.60 0.60 -2 3 -4 -0.20 0.90 -2 3 -4 0.90 0.90 -2 3 -4 0.90 0.90 -2 3 -4 0.70 0.70 -2 3 -4 -1.70 1.80 2 -3 4 1.30 1.30 2 -3 4 0.00 0.60 2 -3 4 -1.10 1.20 2 -3 4 -0.30 1.00 2 -3 4 0.20 0.50 2 -3 4 0.60 0.90 -3 3 -4 27.90 2.50 -3 3 -4 21.90 2.30 -3 3 -4 22.90 3.50 -3 3 -4 19.50 1.90 3 -3 4 20.10 2.50 3 -3 4 17.20 2.00 3 -3 4 16.70 1.60 3 -3 4 16.70 2.40 3 -3 4 18.60 1.70 -4 3 -4 4.20 2.10 -4 3 -4 3.50 3.80 -4 3 -4 3.50 2.10 4 -3 4 4.40 2.70 4 -3 4 2.90 2.20 -5 3 -4 0.80 2.60 -5 3 -4 0.90 2.90 -5 3 -4 1.40 4.60 -5 3 -4 3.90 3.10 5 -3 4 2.00 2.90 5 -3 4 2.40 3.00 5 2 -4 1.70 3.10 5 2 -4 0.10 3.20 5 2 -4 -1.40 2.70 -5 -2 4 -2.80 2.50 -5 -2 4 -1.40 3.10 -5 -2 4 2.20 2.40 4 2 -4 34.40 4.30 4 2 -4 42.10 3.80 4 2 -4 41.30 3.80 -4 -2 4 37.80 3.70 -4 -2 4 45.60 4.10 -4 -2 4 41.10 3.80 3 2 -4 33.50 2.80 3 2 -4 34.40 2.90 3 2 -4 34.60 4.00 -3 -2 4 33.60 2.80 -3 -2 4 32.30 2.90 -3 -2 4 31.70 2.70 2 2 -4 5.10 1.40 2 2 -4 3.60 1.00 2 2 -4 4.50 1.10 2 2 -4 5.70 1.80 2 2 -4 3.50 1.40 -2 -2 4 3.30 1.30 -2 -2 4 5.20 1.40 -2 -2 4 4.60 1.20 -2 -2 4 4.50 1.30 1 2 -4 28.80 1.90 1 2 -4 33.40 3.00 1 2 -4 25.70 1.80 1 2 -4 29.00 1.60 1 2 -4 26.70 2.00 1 2 -4 27.90 1.70 1 2 -4 25.30 1.80 -1 -2 4 29.20 2.20 -1 -2 4 24.90 2.40 -1 -2 4 25.80 1.70 -1 -2 4 28.80 1.90 -1 -2 4 27.00 1.90 -1 -2 4 28.70 1.80 0 2 -4 384.06 15.00 0 2 -4 403.06 14.50 0 2 -4 378.06 14.50 0 2 -4 392.36 14.50 0 2 -4 412.96 14.60 0 2 -4 402.36 14.90 0 2 -4 393.86 14.70 0 -2 4 393.16 14.50 0 -2 4 404.16 14.90 0 -2 4 386.36 14.40 0 -2 4 395.26 14.50 0 -2 4 397.36 14.40 0 -2 4 405.66 14.50 -1 2 -4 5.20 1.60 -1 2 -4 5.30 1.00 -1 2 -4 5.80 0.90 -1 2 -4 3.50 0.90 -1 2 -4 5.30 1.00 -1 2 -4 5.10 0.80 -1 2 -4 4.00 0.80 -1 2 -4 5.00 0.80 1 -2 4 5.10 0.80 1 -2 4 5.00 1.10 1 -2 4 3.50 0.80 1 -2 4 4.50 1.40 1 -2 4 5.30 0.80 1 -2 4 3.80 0.90 1 -2 4 4.30 1.00 -2 2 -4 42.60 2.30 -2 2 -4 45.90 3.50 -2 2 -4 47.00 2.40 -2 2 -4 42.30 2.50 -2 2 -4 44.80 2.50 -2 2 -4 43.80 2.40 -2 2 -4 44.40 2.50 2 -2 4 45.50 2.40 2 -2 4 45.80 2.70 2 -2 4 44.50 2.30 2 -2 4 44.60 2.50 -3 2 -4 24.80 2.40 -3 2 -4 14.90 1.70 -3 2 -4 17.20 1.70 -3 2 -4 21.10 2.20 -3 2 -4 28.20 3.70 3 -2 4 19.90 2.00 3 -2 4 21.00 2.40 3 -2 4 15.10 1.90 3 -2 4 17.00 1.70 -4 2 -4 23.70 2.90 -4 2 -4 36.20 5.10 -4 2 -4 21.80 2.80 4 -2 4 23.10 3.10 4 -2 4 15.60 2.80 4 -2 4 21.00 2.70 4 -2 4 21.20 2.40 -5 2 -4 2.00 2.80 -5 2 -4 3.50 2.70 -5 2 -4 5.00 3.30 -5 2 -4 7.20 4.50 5 -2 4 5.40 3.10 5 -2 4 -0.20 2.60 5 1 -4 9.90 3.10 5 1 -4 12.60 3.10 5 1 -4 11.00 2.70 5 1 -4 7.20 3.10 -5 -1 4 13.50 3.30 -5 -1 4 8.90 3.00 -5 -1 4 15.20 3.10 4 1 -4 14.20 3.00 4 1 -4 15.10 2.80 4 1 -4 15.30 2.60 -4 -1 4 15.60 2.80 -4 -1 4 7.50 2.20 -4 -1 4 10.50 2.30 3 1 -4 8.40 1.70 3 1 -4 9.00 1.80 3 1 -4 6.80 1.80 3 1 -4 7.20 2.30 -3 -1 4 9.70 1.80 -3 -1 4 11.80 2.00 -3 -1 4 9.80 1.70 2 1 -4 24.50 1.90 2 1 -4 28.10 2.30 2 1 -4 24.80 2.10 2 1 -4 27.00 2.20 2 1 -4 35.30 3.30 2 1 -4 37.10 2.40 2 1 -4 27.40 1.90 -2 -1 4 31.30 2.10 -2 -1 4 26.50 2.20 -2 -1 4 29.60 2.10 -2 -1 4 28.70 2.80 -2 -1 4 26.70 2.30 -2 -1 4 26.20 2.10 1 1 -4 535.85 19.80 1 1 -4 534.75 19.80 1 1 -4 553.14 19.80 1 1 -4 540.25 19.80 1 1 -4 532.15 19.70 1 1 -4 543.35 20.30 -1 -1 4 544.25 19.90 -1 -1 4 555.44 19.80 -1 -1 4 541.15 20.30 -1 -1 4 534.65 19.80 -1 -1 4 547.45 19.80 -1 -1 4 544.85 19.80 0 1 -4 0.80 0.60 0 1 -4 2.50 0.60 0 1 -4 2.00 0.70 0 1 -4 2.10 0.90 0 1 -4 1.20 0.80 0 1 -4 1.20 1.10 0 1 -4 1.60 0.70 0 -1 4 1.20 0.50 0 -1 4 0.80 0.90 0 -1 4 2.30 0.70 0 -1 4 2.30 0.70 0 -1 4 0.70 0.70 -1 1 -4 32.10 1.80 -1 1 -4 33.50 1.80 -1 1 -4 32.80 1.80 -1 1 -4 32.00 1.80 -1 1 -4 33.40 2.70 -1 1 -4 34.40 1.70 1 -1 4 31.60 1.50 1 -1 4 32.80 1.90 1 -1 4 32.10 1.70 1 -1 4 31.10 1.70 1 -1 4 32.80 1.80 1 -1 4 34.00 1.90 1 -1 4 34.40 2.30 1 -1 4 31.10 1.70 -2 1 -4 267.37 10.20 -2 1 -4 275.67 10.10 -2 1 -4 250.97 10.00 -2 1 -4 261.57 10.10 -2 1 -4 255.57 10.00 -2 1 -4 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5.00 2.40 -2 3 -5 7.30 1.30 -2 3 -5 4.30 1.00 -2 3 -5 5.80 1.20 2 -3 5 4.00 1.20 2 -3 5 6.90 1.60 2 -3 5 4.30 1.30 2 -3 5 4.70 1.50 2 -3 5 4.10 0.80 2 -3 5 4.20 0.90 -3 3 -5 -1.30 2.90 -3 3 -5 0.20 1.60 -3 3 -5 -0.20 1.40 -3 3 -5 0.20 1.60 3 -3 5 2.00 1.90 3 -3 5 1.00 1.00 3 -3 5 -0.90 1.30 3 -3 5 0.50 1.50 -4 3 -5 -0.30 3.80 -4 3 -5 2.00 2.10 -4 3 -5 4.90 2.20 4 -3 5 3.70 2.10 4 -3 5 3.90 2.60 5 2 -5 2.20 3.70 5 2 -5 1.50 2.90 5 2 -5 4.30 2.30 5 2 -5 6.60 3.30 -5 -2 5 1.00 2.50 -5 -2 5 5.70 2.90 -5 -2 5 9.30 3.20 4 2 -5 12.50 3.40 4 2 -5 18.20 3.00 4 2 -5 10.50 2.70 -4 -2 5 11.30 2.60 -4 -2 5 14.10 2.60 -4 -2 5 10.80 2.30 3 2 -5 42.50 4.50 3 2 -5 37.30 3.30 3 2 -5 35.80 3.20 -3 -2 5 31.60 2.80 -3 -2 5 31.00 3.10 -3 -2 5 38.80 3.00 2 2 -5 638.54 23.20 2 2 -5 616.74 23.20 2 2 -5 623.04 24.00 2 2 -5 611.04 23.20 -2 -2 5 631.54 23.10 -2 -2 5 638.24 23.20 -2 -2 5 630.14 23.20 1 2 -5 13.00 1.40 1 2 -5 14.50 1.50 1 2 -5 12.10 1.50 1 2 -5 16.50 1.50 -1 -2 5 16.10 1.70 -1 -2 5 17.30 1.40 -1 -2 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7.30 3.40 4 5 -6 8.40 3.30 -4 -5 6 9.60 2.70 -4 -5 6 6.20 2.90 -4 -5 6 6.40 2.40 3 5 -6 81.09 5.10 3 5 -6 64.49 6.40 3 5 -6 69.19 4.70 -3 -5 6 72.29 4.40 -3 -5 6 64.59 4.60 -3 -5 6 63.89 4.20 2 5 -6 2.10 1.80 2 5 -6 -0.60 2.40 2 5 -6 1.40 1.00 2 5 -6 -0.40 1.70 -2 -5 6 2.10 1.60 -2 -5 6 0.60 1.60 1 5 -6 6.80 2.30 1 5 -6 3.10 1.40 1 5 -6 4.70 1.10 1 5 -6 4.00 1.60 1 5 -6 4.10 1.60 -1 -5 6 6.00 1.50 -1 -5 6 4.60 1.30 -1 -5 6 4.00 0.90 0 5 -6 6.40 2.90 0 5 -6 2.10 1.50 0 5 -6 7.00 2.00 0 5 -6 3.10 1.20 0 5 -6 3.30 1.40 0 -5 6 4.20 0.70 0 -5 6 4.70 0.90 0 -5 6 6.10 2.00 0 -5 6 3.70 1.20 -1 5 -6 75.19 3.70 -1 5 -6 75.49 3.50 -1 5 -6 55.69 4.10 -1 5 -6 78.69 5.70 -1 5 -6 70.79 3.50 1 -5 6 70.19 4.70 1 -5 6 66.29 3.70 1 -5 6 60.29 3.30 -2 5 -6 210.98 10.40 -2 5 -6 191.48 8.10 -2 5 -6 177.88 8.20 -2 5 -6 202.08 8.00 2 -5 6 194.38 8.50 2 -5 6 210.58 9.20 -3 5 -6 28.20 2.80 -3 5 -6 24.10 4.60 -3 5 -6 20.70 2.50 3 -5 6 18.20 2.90 -4 5 -6 -5.30 4.40 -4 5 -6 2.00 2.20 4 -5 6 1.90 2.80 5 4 -6 -0.90 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10 38.70 4.60 -2 7 10 27.40 3.30 1 -7 -10 42.00 4.90 1 -7 -10 44.80 4.60 1 -7 -10 29.50 3.00 -1 7 10 30.80 2.90 -1 7 10 40.80 4.20 -1 7 10 33.40 2.60 0 -7 -10 22.40 2.20 0 -7 -10 22.30 3.30 0 -7 -10 28.20 2.90 0 7 10 26.30 2.70 0 7 10 29.60 2.60 0 7 10 20.70 2.10 -1 -7 -10 -0.70 1.20 -1 -7 -10 -0.40 1.70 -1 -7 -10 -2.50 2.00 -1 -7 -10 -0.20 0.90 1 7 10 2.10 1.40 1 7 10 2.00 1.40 1 7 10 1.40 1.40 -2 -7 -10 46.30 3.80 -2 -7 -10 47.50 3.20 -2 -7 -10 44.10 3.30 2 7 10 48.10 3.50 2 7 10 49.30 3.40 -3 -7 -10 0.60 1.90 -3 -7 -10 -0.80 1.80 -3 -7 -10 -1.20 1.40 3 7 10 2.20 2.10 3 7 10 1.10 1.80 3 7 10 -0.50 1.70 -4 -7 -10 -0.20 2.20 -4 -7 -10 0.60 2.50 4 7 10 2.70 2.30 4 7 10 1.40 2.70 4 7 10 1.20 2.30 2 -8 -10 2.80 2.10 2 -8 -10 4.70 3.70 2 -8 -10 1.20 3.10 -2 8 10 1.70 3.00 -2 8 10 1.80 1.30 1 -8 -10 0.20 1.70 1 -8 -10 -2.40 2.90 1 -8 -10 -0.30 2.70 -1 8 10 1.30 1.20 -1 8 10 2.80 2.40 0 -8 -10 24.20 3.70 0 -8 -10 24.90 3.00 0 8 10 20.20 2.80 0 8 10 20.40 2.00 -1 -8 -10 14.90 3.00 -1 -8 -10 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4.90 3.00 0 6 -11 3.50 2.00 0 6 -11 3.70 4.00 0 -6 11 6.20 3.10 -1 6 -11 4.60 4.70 -1 6 -11 3.20 2.40 -1 6 -11 4.50 2.10 1 -6 11 6.10 2.90 -2 6 -11 3.30 2.00 -2 6 -11 6.60 4.90 2 -6 11 6.00 3.10 2 -6 11 2.20 2.10 3 5 -11 -3.80 3.00 3 5 -11 -1.90 2.90 3 5 -11 -7.20 3.10 -3 -5 11 5.10 2.70 -3 -5 11 0.40 2.80 2 5 -11 -2.50 2.40 2 5 -11 -3.20 3.00 2 5 -11 4.00 3.50 2 5 -11 -0.40 2.60 -2 -5 11 -0.80 2.10 -2 -5 11 3.90 2.20 1 5 -11 1.70 2.10 1 5 -11 -1.10 2.20 1 5 -11 -0.70 2.80 1 5 -11 1.50 3.50 -1 -5 11 0.20 1.80 -1 -5 11 0.90 1.80 0 5 -11 1.60 3.20 0 5 -11 1.00 2.50 0 5 -11 -0.80 1.80 0 5 -11 -3.00 2.20 0 -5 11 -0.60 2.50 0 -5 11 0.30 2.10 0 -5 11 -1.20 1.50 -1 5 -11 -0.60 1.70 -1 5 -11 -1.80 3.40 -1 5 -11 0.20 2.20 1 -5 11 0.40 1.20 1 -5 11 2.50 2.40 -2 5 -11 11.10 2.30 -2 5 -11 13.50 2.80 -2 5 -11 12.80 4.40 2 -5 11 12.30 2.30 2 -5 11 10.30 3.00 4 4 -11 -0.60 3.20 4 4 -11 3.70 3.50 4 4 -11 -2.80 3.50 -4 -4 11 3.30 2.90 -4 -4 11 -3.70 3.20 3 4 -11 -1.10 3.20 3 4 -11 2.00 2.90 3 4 -11 -0.10 2.70 -3 -4 11 5.20 2.80 -3 -4 11 4.30 2.90 -3 -4 11 0.50 2.80 2 4 -11 4.90 3.00 2 4 -11 -1.00 2.30 2 4 -11 -4.30 2.60 2 4 -11 0.50 2.40 -2 -4 11 -0.50 2.20 -2 -4 11 -0.60 2.20 1 4 -11 2.50 2.60 1 4 -11 2.70 2.10 1 4 -11 -2.00 2.20 1 4 -11 0.40 3.00 -1 -4 11 0.50 1.70 -1 -4 11 0.30 1.80 0 4 -11 2.70 3.20 0 4 -11 3.50 2.30 0 4 -11 4.50 2.00 0 4 -11 5.60 2.40 0 -4 11 5.70 1.90 0 -4 11 2.30 1.70 0 -4 11 2.30 2.40 -1 4 -11 6.50 1.80 -1 4 -11 1.50 2.00 -1 4 -11 4.60 1.90 -1 4 -11 3.60 3.30 1 -4 11 4.40 1.40 1 -4 11 4.50 1.70 1 -4 11 5.20 2.40 1 -4 11 2.60 1.70 -2 4 -11 -1.00 2.10 -2 4 -11 -2.40 3.20 -2 4 -11 0.30 1.70 2 -4 11 -0.10 1.60 2 -4 11 -1.10 2.20 2 -4 11 3.50 2.30 -3 4 -11 1.10 2.30 -3 4 -11 -3.40 3.90 -3 4 -11 -1.00 2.10 3 -4 11 -1.00 2.20 4 3 -11 4.20 3.60 4 3 -11 11.80 3.80 -4 -3 11 5.10 3.40 -4 -3 11 6.60 3.30 -4 -3 11 8.40 3.30 3 3 -11 2.80 3.10 3 3 -11 -4.50 2.90 3 3 -11 0.60 2.70 -3 -3 11 2.90 2.80 -3 -3 11 1.50 2.70 -3 -3 11 -2.30 2.50 2 3 -11 75.59 6.40 2 3 -11 83.99 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1 0 18 1.20 2.70 1 0 18 -2.30 2.50 1 -1 -18 23.30 4.00 1 -1 -18 20.50 3.40 -1 1 18 18.20 4.10 -1 1 18 31.20 4.40 -1 1 18 18.70 3.60 0 -1 -18 1.00 3.10 0 -1 -18 0.00 2.70 0 1 18 -0.90 2.50 -1 -1 -18 0.20 2.60 -1 -1 -18 -1.10 3.50 -1 -1 -18 1.00 2.80 1 1 18 -0.70 2.90 1 1 18 -2.70 2.40 -2 -1 -18 4.30 3.10 -2 -1 -18 4.70 2.90 -2 -1 -18 1.30 4.20 2 1 18 2.10 3.00 2 1 18 2.20 2.70 1 -2 -18 3.90 3.10 1 -2 -18 4.10 2.80 -1 2 18 4.20 3.50 -1 2 18 2.60 2.70 -1 2 18 -0.50 3.40 0 -2 -18 12.90 3.40 0 -2 -18 6.20 2.90 0 2 18 4.20 2.60 -1 -2 -18 1.60 3.10 -1 -2 -18 4.30 2.80 -1 -2 -18 4.50 3.20 1 2 18 4.60 2.80 1 2 18 0.30 2.60 -2 -2 -18 2.70 2.70 -2 -2 -18 3.10 3.90 -2 -2 -18 5.00 3.40 2 2 18 -2.10 3.00 2 2 18 2.90 2.70 1 -3 -18 24.00 3.60 1 -3 -18 14.40 3.20 -1 3 18 16.40 3.30 -1 3 18 15.20 4.10 -1 3 18 28.40 4.30 0 -3 -18 2.10 2.80 0 -3 -18 -3.40 2.50 0 3 18 -3.80 3.00 0 3 18 -0.50 2.50 0 3 18 -1.70 2.90 -1 -3 -18 10.90 4.20 -1 -3 -18 2.00 2.80 -1 -3 -18 5.30 2.80 1 3 18 4.00 2.50 1 3 18 9.50 3.10 -2 -3 -18 0.10 3.50 -2 -3 -18 -1.10 3.20 -2 -3 -18 1.30 2.60 2 3 18 3.10 2.60 2 3 18 -2.10 2.50 1 -4 -18 3.70 2.70 1 -4 -18 -0.90 2.60 -1 4 18 3.10 2.80 -1 4 18 2.10 3.60 -1 4 18 10.10 3.70 0 -4 -18 3.60 2.80 0 -4 -18 0.10 2.50 0 4 18 -1.40 3.20 0 4 18 -3.20 2.90 0 4 18 3.70 2.60 -1 -4 -18 9.80 3.10 -1 -4 -18 6.30 2.70 1 4 18 3.60 2.60 1 4 18 2.40 2.60 -2 -4 -18 31.20 4.20 -2 -4 -18 43.00 5.50 -2 -4 -18 37.60 4.10 2 4 18 37.40 4.40 2 4 18 34.60 4.10 1 -5 -18 0.50 2.60 -1 5 18 1.30 3.40 -1 5 18 -1.00 3.00 -1 5 18 -1.30 3.80 0 -5 -18 0.70 2.80 0 -5 -18 -1.60 2.50 0 5 18 -4.40 2.30 0 5 18 -3.40 3.20 0 5 18 4.00 3.20 -1 -5 -18 -0.60 2.50 -1 -5 -18 -0.10 2.70 1 5 18 4.30 2.80 1 5 18 -1.50 2.20 -2 -5 -18 4.30 2.80 -2 -5 -18 1.40 2.90 -2 -5 -18 4.20 3.20 2 5 18 4.00 2.60 2 5 18 1.40 3.00 0 -6 -18 16.40 2.90 0 -6 -18 17.20 3.70 0 6 18 13.40 3.00 0 6 18 14.80 3.80 -1 -6 -18 0.70 2.70 -1 -6 -18 -1.10 2.50 1 6 18 -0.20 2.40 1 6 18 -1.80 2.60 -2 -6 -18 5.70 2.90 -2 -6 -18 6.80 2.90 -2 -6 -18 4.10 2.50 2 6 18 4.80 2.80 2 6 18 0.90 2.30 -1 -7 -18 3.80 2.30 -1 -7 -18 -1.80 2.80 1 7 18 0.80 2.30 1 7 18 -2.50 2.60 1 7 18 2.90 3.20 0 -1 -19 5.10 3.10 0 -1 -19 5.80 3.50 0 1 19 1.70 2.90 -1 -1 -19 -1.90 4.40 -1 -1 -19 0.60 3.00 -1 -1 -19 1.60 3.40 1 1 19 -0.80 3.10 1 1 19 1.60 2.70 0 -2 -19 2.00 3.00 0 -2 -19 -1.80 2.80 0 2 19 -1.00 2.70 -1 -2 -19 11.80 3.50 -1 -2 -19 9.90 3.10 1 2 19 9.80 3.50 1 2 19 5.60 2.80 0 -3 -19 -3.90 2.70 0 -3 -19 -1.30 3.00 0 3 19 -1.80 2.80 0 3 19 -1.60 3.20 -1 -3 -19 11.00 3.50 -1 -3 -19 8.10 3.10 1 3 19 7.60 3.10 1 3 19 1.50 2.90 0 -4 -19 5.00 2.90 0 -4 -19 -1.60 2.80 0 4 19 3.70 2.90 0 4 19 -0.50 3.10 -1 -4 -19 3.30 2.90 -1 -4 -19 4.40 3.10 1 4 19 3.40 3.20 1 4 19 1.80 2.70 0 -5 -19 14.40 3.10 0 5 19 10.60 3.90 0 5 19 12.50 3.20 -1 -5 -19 0.70 3.00 -1 -5 -19 5.90 2.90 1 5 19 3.60 2.80 1 5 19 3.80 3.00 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 27654 _shelx_res_file ; TITL 1710lp72_0m_a.res in P-1 1710lp72_0m_a.res created by SHELXL-2018/3 at 15:35:00 on 06-Jul-2022 REM Old TITL 1710lp72_0m in P-1 REM SHELXT solution in P-1 REM R1 0.179, Rweak 0.008, Alpha 0.047, Orientation as input REM Formula found by SHELXT: C13 O3 CELL 0.71073 4.5931 8.9134 15.0764 74.808 85.309 77.43 ZERR 2 0.0005 0.0009 0.0018 0.003 0.004 0.003 LATT 1 SFAC C H O UNIT 26 32 6 L.S. 10 PLAN 1 SIZE 0.15 0.15 0.5 TEMP -123.15 CONF BOND $H LIST 4 HTAB MORE -1 fmap 2 acta OMIT 0 0 1 OMIT 0 -4 1 OMIT 5 0 4 OMIT 2 7 2 REM REM REM WGHT 0.041700 0.376300 FVAR 0.81855 O3 3 0.521495 0.377619 0.604357 11.00000 0.03662 0.02787 = 0.02737 -0.00155 -0.00684 -0.01496 O2 3 0.802173 0.534316 0.673634 11.00000 0.03370 0.03202 = 0.03610 -0.00567 -0.00662 -0.01592 O1 3 0.792506 0.883753 0.596896 11.00000 0.03535 0.03920 = 0.07664 -0.01064 -0.01315 -0.01193 C5 1 0.612146 0.305315 0.691967 11.00000 0.01966 0.02573 = 0.02310 -0.00596 0.00013 -0.00146 C6 1 0.562820 0.159725 0.742358 11.00000 0.02664 0.02397 = 0.02681 -0.00676 0.00190 -0.00286 AFIX 43 H6 2 0.457467 0.102195 0.715929 11.00000 -1.20000 AFIX 0 C4 1 0.766955 0.391852 0.730666 11.00000 0.01846 0.02553 = 0.02900 -0.00715 0.00015 -0.00196 C7 1 0.666016 0.095168 0.832205 11.00000 0.03231 0.02507 = 0.02759 -0.00523 0.00371 0.00577 C9 1 0.868328 0.329259 0.818862 11.00000 0.02750 0.03615 = 0.03313 -0.01299 -0.00454 -0.00012 AFIX 43 H9 2 0.973015 0.386713 0.845569 11.00000 -1.20000 AFIX 0 C3 1 0.982277 0.623349 0.702606 11.00000 0.02153 0.03503 = 0.04438 -0.01751 -0.00436 -0.00646 AFIX 23 H3A 2 1.174343 0.554383 0.725793 11.00000 -1.20000 H3B 2 0.878503 0.670214 0.752225 11.00000 -1.20000 AFIX 0 C8 1 0.817497 0.182150 0.868749 11.00000 0.03898 0.03518 = 0.02588 -0.00639 -0.00460 0.00633 AFIX 43 H8 2 0.888622 0.140217 0.929532 11.00000 -1.20000 AFIX 0 C10 1 0.361790 0.296762 0.561092 11.00000 0.03151 0.02931 = 0.02883 -0.00697 -0.00154 -0.01321 AFIX 137 H10A 2 0.312228 0.360518 0.498608 11.00000 -1.50000 H10B 2 0.177676 0.280713 0.596581 11.00000 -1.50000 H10C 2 0.485826 0.193544 0.558386 11.00000 -1.50000 AFIX 0 C11 1 0.616690 -0.060980 0.886916 11.00000 0.04919 0.02947 = 0.02813 -0.00045 0.00386 0.00561 AFIX 43 H11 2 0.697432 -0.096779 0.946634 11.00000 -1.20000 AFIX 0 C2 1 1.033395 0.749753 0.620684 11.00000 0.02570 0.03805 = 0.05455 -0.01881 0.00369 -0.01140 AFIX 13 H2 2 1.143379 0.712477 0.567846 11.00000 -1.20000 AFIX 0 C12 1 0.474237 -0.156568 0.862876 11.00000 0.06304 0.02815 = 0.03780 -0.00008 0.00789 -0.00211 AFIX 43 H12 2 0.392242 -0.122483 0.803335 11.00000 -1.20000 AFIX 0 C1 1 1.065502 0.904322 0.627601 11.00000 0.03227 0.03791 = 0.07310 -0.02109 -0.00537 -0.01439 AFIX 23 H1A 2 1.065235 0.921634 0.689846 11.00000 -1.20000 H1B 2 1.195933 0.961206 0.581395 11.00000 -1.20000 AFIX 0 C13 1 0.430091 -0.314190 0.921080 11.00000 0.08268 0.02756 = 0.05256 -0.00286 0.02079 -0.00284 AFIX 137 H13A 2 0.509844 -0.396339 0.888173 11.00000 -1.50000 H13B 2 0.216596 -0.310609 0.934385 11.00000 -1.50000 H13C 2 0.534885 -0.338975 0.978846 11.00000 -1.50000 AFIX 0 HKLF 4 REM 1710lp72_0m_a.res in P-1 REM wR2 = 0.1283, GooF = S = 1.032, Restrained GooF = 1.032 for all data REM R1 = 0.0493 for 1865 Fo > 4sig(Fo) and 0.0811 for all 2647 data REM 147 parameters refined using 0 restraints END WGHT 0.0418 0.3751 REM Instructions for potential hydrogen bonds EQIV $1 -x+1, -y+1, -z+1 HTAB C10 O2_$1 REM Highest difference peak 0.332, deepest hole -0.193, 1-sigma level 0.043 Q1 1 0.9576 0.8302 0.5447 11.00000 0.05 0.33 ; _shelx_res_checksum 26931 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 O3 0.5215(3) 0.37762(14) 0.60436(8) 0.0300(3) Uani d 1 . . O O2 0.8022(3) 0.53432(15) 0.67363(9) 0.0327(3) Uani d 1 . . O O1 0.7925(3) 0.88375(17) 0.59690(12) 0.0498(4) Uani d 1 . . C C5 0.6121(4) 0.3053(2) 0.69197(11) 0.0234(4) Uani d 1 . . C C6 0.5628(4) 0.1597(2) 0.74236(12) 0.0262(4) Uani d 1 . . H H6 0.457467 0.102195 0.715929 0.031 Uiso calc 1 . . C C4 0.7670(4) 0.3919(2) 0.73067(12) 0.0247(4) Uani d 1 . . C C7 0.6660(4) 0.0952(2) 0.83221(12) 0.0307(4) Uani d 1 . . C C9 0.8683(4) 0.3293(2) 0.81886(13) 0.0322(4) Uani d 1 . . H H9 0.973015 0.386713 0.845569 0.039 Uiso calc 1 . . C C3 0.9823(4) 0.6233(2) 0.70261(14) 0.0319(4) Uani d 1 . . H H3A 1.174343 0.554383 0.725793 0.038 Uiso calc 1 . . H H3B 0.878503 0.670214 0.752225 0.038 Uiso calc 1 . . C C8 0.8175(4) 0.1822(2) 0.86875(13) 0.0356(5) Uani d 1 . . H H8 0.888622 0.140217 0.929532 0.043 Uiso calc 1 . . C C10 0.3618(4) 0.2968(2) 0.56109(12) 0.0288(4) Uani d 1 . . H H10A 0.312228 0.360518 0.498608 0.043 Uiso calc 1 . . H H10B 0.177676 0.280713 0.596581 0.043 Uiso calc 1 . . H H10C 0.485826 0.193544 0.558386 0.043 Uiso calc 1 . . C C11 0.6167(5) -0.0610(2) 0.88692(13) 0.0393(5) Uani d 1 . . H H11 0.697432 -0.096779 0.946634 0.047 Uiso calc 1 . . C C2 1.0334(4) 0.7498(2) 0.62068(15) 0.0376(5) Uani d 1 . . H H2 1.143379 0.712477 0.567846 0.045 Uiso calc 1 . . C C12 0.4742(5) -0.1566(2) 0.86288(15) 0.0462(6) Uani d 1 . . H H12 0.392242 -0.122483 0.803335 0.055 Uiso calc 1 . . C C1 1.0655(5) 0.9043(2) 0.62760(18) 0.0450(5) Uani d 1 . . H H1A 1.065235 0.921634 0.689846 0.054 Uiso calc 1 . . H H1B 1.195933 0.961206 0.581395 0.054 Uiso calc 1 . . C C13 0.4301(6) -0.3142(3) 0.92108(17) 0.0583(7) Uani d 1 . . H H13A 0.509844 -0.396339 0.888173 0.087 Uiso calc 1 . . H H13B 0.216596 -0.310609 0.934385 0.087 Uiso calc 1 . . H H13C 0.534885 -0.338975 0.978846 0.087 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 O3 0.0366(7) 0.0279(7) 0.0274(6) -0.0150(5) -0.0068(5) -0.0015(5) O2 0.0337(7) 0.0320(7) 0.0361(7) -0.0159(5) -0.0066(6) -0.0057(6) O1 0.0354(8) 0.0392(9) 0.0766(11) -0.0119(7) -0.0132(7) -0.0106(8) C5 0.0197(8) 0.0257(9) 0.0231(8) -0.0015(7) 0.0001(6) -0.0060(7) C6 0.0266(9) 0.0240(9) 0.0268(9) -0.0029(7) 0.0019(7) -0.0068(7) C4 0.0185(8) 0.0255(9) 0.0290(9) -0.0020(7) 0.0002(7) -0.0071(7) C7 0.0323(10) 0.0251(9) 0.0276(9) 0.0058(7) 0.0037(7) -0.0052(7) C9 0.0275(9) 0.0362(11) 0.0331(10) -0.0001(8) -0.0045(8) -0.0130(8) C3 0.0215(9) 0.0350(10) 0.0444(11) -0.0065(7) -0.0044(8) -0.0175(9) C8 0.0390(11) 0.0352(11) 0.0259(9) 0.0063(8) -0.0046(8) -0.0064(8) C10 0.0315(9) 0.0293(10) 0.0288(9) -0.0132(7) -0.0015(7) -0.0070(7) C11 0.0492(12) 0.0295(11) 0.0281(10) 0.0056(9) 0.0039(9) -0.0005(8) C2 0.0257(10) 0.0380(11) 0.0545(13) -0.0114(8) 0.0037(9) -0.0188(10) C12 0.0630(15) 0.0281(11) 0.0378(12) -0.0021(10) 0.0079(10) -0.0001(9) C1 0.0323(11) 0.0379(12) 0.0731(16) -0.0144(9) -0.0054(10) -0.0211(11) C13 0.0827(18) 0.0276(12) 0.0526(14) -0.0028(11) 0.0208(13) -0.0029(10) 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 C5 O3 C10 . . 117.72(13) ? C4 O2 C3 . . 118.70(14) ? C2 O1 C1 . . 60.72(12) ? O3 C5 C6 . . 125.24(15) ? O3 C5 C4 . . 114.77(15) ? C6 C5 C4 . . 119.99(16) ? C5 C6 H6 . . 119.5 ? C5 C6 C7 . . 120.90(17) ? C7 C6 H6 . . 119.5 ? O2 C4 C5 . . 114.35(15) ? O2 C4 C9 . . 126.27(16) ? C9 C4 C5 . . 119.38(16) ? C6 C7 C11 . . 121.60(18) ? C8 C7 C6 . . 118.10(17) ? C8 C7 C11 . . 120.29(17) ? C4 C9 H9 . . 120.0 ? C4 C9 C8 . . 119.97(18) ? C8 C9 H9 . . 120.0 ? O2 C3 H3A . . 110.5 ? O2 C3 H3B . . 110.5 ? O2 C3 C2 . . 106.23(15) ? H3A C3 H3B . . 108.7 ? C2 C3 H3A . . 110.5 ? C2 C3 H3B . . 110.5 ? C7 C8 C9 . . 121.65(17) ? C7 C8 H8 . . 119.2 ? C9 C8 H8 . . 119.2 ? O3 C10 H10A . . 109.5 ? O3 C10 H10B . . 109.5 ? O3 C10 H10C . . 109.5 ? H10A C10 H10B . . 109.5 ? H10A C10 H10C . . 109.5 ? H10B C10 H10C . . 109.5 ? C7 C11 H11 . . 116.1 ? C12 C11 C7 . . 127.7(2) ? C12 C11 H11 . . 116.1 ? O1 C2 C3 . . 116.11(16) ? O1 C2 H2 . . 115.7 ? O1 C2 C1 . . 59.82(12) ? C3 C2 H2 . . 115.7 ? C1 C2 C3 . . 122.05(19) ? C1 C2 H2 . . 115.7 ? C11 C12 H12 . . 117.2 ? C11 C12 C13 . . 125.7(2) ? C13 C12 H12 . . 117.2 ? O1 C1 C2 . . 59.46(12) ? O1 C1 H1A . . 117.8 ? O1 C1 H1B . . 117.8 ? C2 C1 H1A . . 117.8 ? C2 C1 H1B . . 117.8 ? H1A C1 H1B . . 115.0 ? C12 C13 H13A . . 109.5 ? C12 C13 H13B . . 109.5 ? C12 C13 H13C . . 109.5 ? H13A C13 H13B . . 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 O3 C5 . 1.364(2) ? O3 C10 . 1.427(2) ? O2 C4 . 1.368(2) ? O2 C3 . 1.425(2) ? O1 C2 . 1.430(2) ? O1 C1 . 1.435(2) ? C5 C6 . 1.377(2) ? C5 C4 . 1.408(2) ? C6 H6 . 0.9500 ? C6 C7 . 1.403(2) ? C4 C9 . 1.377(2) ? C7 C8 . 1.382(3) ? C7 C11 . 1.474(3) ? C9 H9 . 0.9500 ? C9 C8 . 1.388(3) ? C3 H3A . 0.9900 ? C3 H3B . 0.9900 ? C3 C2 . 1.479(3) ? C8 H8 . 0.9500 ? C10 H10A . 0.9800 ? C10 H10B . 0.9800 ? C10 H10C . 0.9800 ? C11 H11 . 0.9500 ? C11 C12 . 1.315(3) ? C2 H2 . 1.0000 ? C2 C1 . 1.448(3) ? C12 H12 . 0.9500 ? C12 C13 . 1.495(3) ? C1 H1A . 0.9900 ? C1 H1B . 0.9900 ? C13 H13A . 0.9800 ? C13 H13B . 0.9800 ? C13 H13C . 0.9800 ? 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 O3 C5 C6 C7 . . . . 179.86(15) ? O3 C5 C4 O2 . . . . -0.3(2) ? O3 C5 C4 C9 . . . . -179.96(15) ? O2 C4 C9 C8 . . . . -179.64(16) ? O2 C3 C2 O1 . . . . 78.43(19) ? O2 C3 C2 C1 . . . . 147.72(17) ? C5 C6 C7 C8 . . . . 0.2(2) ? C5 C6 C7 C11 . . . . -179.63(16) ? C5 C4 C9 C8 . . . . 0.0(3) ? C6 C5 C4 O2 . . . . 179.83(14) ? C6 C5 C4 C9 . . . . 0.2(2) ? C6 C7 C8 C9 . . . . -0.1(3) ? C6 C7 C11 C12 . . . . -1.2(3) ? C4 O2 C3 C2 . . . . 167.73(14) ? C4 C5 C6 C7 . . . . -0.3(2) ? C4 C9 C8 C7 . . . . 0.0(3) ? C7 C11 C12 C13 . . . . -179.97(19) ? C3 O2 C4 C5 . . . . -173.56(14) ? C3 O2 C4 C9 . . . . 6.1(2) ? C3 C2 C1 O1 . . . . -103.7(2) ? C8 C7 C11 C12 . . . . 178.9(2) ? C10 O3 C5 C6 . . . . 0.2(2) ? C10 O3 C5 C4 . . . . -179.68(14) ? C11 C7 C8 C9 . . . . 179.78(17) ? C1 O1 C2 C3 . . . . 113.5(2) ? _cod_database_fobs_code 2244184