#------------------------------------------------------------------------------ #$Date: 2019-06-18 16:09:15 +0300 (Tue, 18 Jun 2019) $ #$Revision: 216076 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/02/16/2021680.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_2021680 loop_ _publ_author_name 'Eugenia D. Voronova' 'Alexander A. Golovanov' 'Ivan S. Odin' 'Maksim A. Anisimov' 'Pavel V. Dorovatovskii' 'Yan V. Zubavichus' 'Anna V. Vologzhanina' _publ_section_title ; Peculiarities of supramolecular organization of cyclic ketones with vinylacetylene fragments ; _journal_coeditor_code JX3023 _journal_issue 12 _journal_name_full 'Acta Crystallographica, Section C' _journal_page_first 1674 _journal_page_last 1683 _journal_paper_doi 10.1107/S2053229618015838 _journal_volume 74 _journal_year 2018 _chemical_formula_iupac 'C18 H20 O2' _chemical_formula_moiety 'C18 H20 O2' _chemical_formula_sum 'C18 H20 O2' _chemical_formula_weight 268.34 _chemical_name_systematic ; 6-(3-Butylprop-2-yn-1-ylidene)-2-(furan-2-ylmethylene)cyclohexanone ; _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 _audit_creation_method ; Olex2 1.2 (compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) ; _cell_angle_alpha 84.218(3) _cell_angle_beta 70.882(3) _cell_angle_gamma 66.632(3) _cell_formula_units_Z 2 _cell_length_a 9.2801(14) _cell_length_b 9.5498(14) _cell_length_c 9.6407(14) _cell_measurement_reflns_used 2852 _cell_measurement_temperature 120 _cell_measurement_theta_max 34.66 _cell_measurement_theta_min 2.32 _cell_volume 740.63(19) _computing_cell_refinement ; SAINT (Bruker, 2010) ; _computing_data_collection ; APEX (Bruker, 2010) ; _computing_data_reduction ; SAINT (Bruker, 2010) ; _computing_molecular_graphics ; OLEX2 (Dolomanov et al., 2009) ; _computing_publication_material ; OLEX2 (Dolomanov et al., 2009) ; _computing_structure_refinement ; SHELXL2014 (Sheldrick, 2015b) ; _computing_structure_solution ; SHELXT (Sheldrick, 2015a) ; _diffrn_ambient_temperature 120 _diffrn_detector_area_resol_mean 8 _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 0.963 _diffrn_measurement_device_type 'Bruker SMART APEX CCD area detector' _diffrn_measurement_method '\w and \f scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0315 _diffrn_reflns_av_unetI/netI 0.0558 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_number 13735 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 36.053 _diffrn_reflns_theta_min 2.325 _diffrn_source 'sealed tube' _exptl_absorpt_coefficient_mu 0.077 _exptl_absorpt_correction_T_max 0.7471 _exptl_absorpt_correction_T_min 0.6691 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; (SADABS; Bruker, 2015) ; _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 1.203 _exptl_crystal_density_meas . _exptl_crystal_description prism _exptl_crystal_F_000 288 _exptl_crystal_size_max 0.4 _exptl_crystal_size_mid 0.3 _exptl_crystal_size_min 0.2 _refine_diff_density_max 0.451 _refine_diff_density_min -0.324 _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.033 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 182 _refine_ls_number_reflns 6779 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.033 _refine_ls_R_factor_all 0.0903 _refine_ls_R_factor_gt 0.0577 _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^)+(0.0500P)^2^+0.1500P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1249 _refine_ls_wR_factor_ref 0.1390 _reflns_number_gt 4496 _reflns_number_total 6779 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file 5b.cif _cod_data_source_block 5b _cod_database_code 2021680 _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 0.970 _shelx_estimated_absorpt_t_max 0.985 _shelx_hkl_file ; -1 0 0 128.89 2.20 -1 0 0 115.69 2.30 1 0 0 130.49 2.20 1 0 0 125.69 2.30 -2 0 0 14.30 0.60 2 0 0 14.80 0.60 2 0 0 14.80 0.40 -3 0 0 22.30 0.80 3 0 0 21.30 0.60 -4 0 0 44.50 1.40 4 0 0 44.30 1.40 4 0 0 43.50 1.00 -5 0 0 0.60 0.30 5 0 0 0.20 0.30 5 0 0 1.00 0.20 -6 0 0 20.60 1.20 6 0 0 21.90 1.20 6 0 0 21.40 0.60 -7 0 0 38.50 1.70 7 0 0 37.00 1.70 -8 0 0 10.10 1.20 8 0 0 9.80 1.20 -9 0 0 12.10 1.40 9 0 0 9.90 1.20 -10 0 0 21.80 1.70 10 0 0 28.80 2.00 -11 0 0 5.60 1.20 11 0 0 3.90 1.00 -12 0 0 5.10 1.20 12 0 0 4.20 1.10 -13 0 0 -0.80 0.70 13 0 0 1.10 0.80 12 -1 0 -0.10 0.80 -12 1 0 1.60 0.90 11 -1 0 9.60 1.50 -11 1 0 8.70 1.40 10 -1 0 -0.70 0.60 -10 1 0 0.50 0.60 9 -1 0 11.60 1.40 -9 1 0 11.60 1.30 8 -1 0 7.50 1.10 -8 1 0 10.50 1.20 7 -1 0 42.90 1.90 -7 1 0 46.10 2.00 6 -1 0 17.70 0.70 6 -1 0 17.90 1.10 -6 1 0 16.50 1.10 5 -1 0 2.90 0.50 5 -1 0 4.80 0.40 -5 1 0 3.10 0.50 4 -1 0 73.89 2.10 4 -1 0 72.09 1.70 -4 1 0 76.19 2.10 3 -1 0 26.40 1.00 3 -1 0 25.40 0.80 -3 1 0 24.00 0.90 2 -1 0 25.00 0.80 2 -1 0 27.30 0.80 -2 1 0 26.90 0.80 1 -1 0 1197.28 20.30 1 -1 0 1189.08 21.20 -1 1 0 1169.98 20.70 0 -1 0 257.97 4.20 0 -1 0 220.58 4.00 0 1 0 229.48 4.10 -1 -1 0 3.00 0.20 1 1 0 3.70 0.20 1 1 0 3.40 0.20 -2 -1 0 384.46 6.50 2 1 0 379.16 6.70 2 1 0 378.96 6.70 -3 -1 0 11.30 0.40 -3 -1 0 10.50 0.60 3 1 0 11.80 0.60 -4 -1 0 15.70 0.80 -4 -1 0 14.90 0.50 4 1 0 14.40 0.80 -5 -1 0 0.20 0.30 -5 -1 0 0.60 0.20 5 1 0 0.80 0.40 -6 -1 0 31.40 1.40 6 1 0 31.50 1.40 -7 -1 0 2.30 0.60 7 1 0 2.00 0.60 -8 -1 0 4.70 0.80 8 1 0 4.00 0.80 -9 -1 0 34.30 1.90 9 1 0 29.90 1.80 -10 -1 0 4.90 1.00 10 1 0 4.50 1.00 -11 -1 0 1.10 0.80 11 1 0 1.10 0.80 -12 -1 0 1.10 0.80 12 1 0 1.60 0.90 -13 -1 0 0.30 0.70 13 1 0 0.70 0.80 12 -2 0 20.30 2.20 -12 2 0 12.80 1.70 11 -2 0 0.50 0.80 -11 2 0 0.10 0.70 10 -2 0 -0.50 0.60 -10 2 0 0.30 0.60 9 -2 0 1.40 0.80 -9 2 0 1.00 0.60 8 -2 0 10.70 1.30 -8 2 0 10.30 1.30 7 -2 0 0.90 0.50 -7 2 0 0.10 0.40 6 -2 0 2.90 0.60 6 -2 0 2.60 0.40 -6 2 0 2.90 0.60 5 -2 0 50.49 1.60 5 -2 0 52.49 1.90 -5 2 0 53.29 1.90 4 -2 0 34.20 1.20 4 -2 0 33.10 1.40 -4 2 0 33.50 1.30 3 -2 0 127.49 2.80 3 -2 0 122.09 2.80 -3 2 0 123.39 2.80 2 -2 0 582.14 10.20 2 -2 0 593.34 10.40 -2 2 0 573.24 10.20 1 -2 0 188.08 3.70 1 -2 0 185.38 3.50 -1 2 0 187.88 3.50 0 -2 0 1078.29 18.90 0 2 0 1123.69 19.10 0 2 0 1127.19 18.90 -1 -2 0 1209.78 21.30 1 2 0 1212.88 21.60 1 2 0 1260.27 21.20 -2 -2 0 171.38 3.40 2 2 0 178.18 3.20 2 2 0 178.28 3.40 -3 -2 0 61.19 1.40 3 2 0 60.09 1.50 3 2 0 57.59 1.60 -4 -2 0 41.70 1.10 4 2 0 41.60 1.30 4 2 0 39.30 1.40 -5 -2 0 8.20 0.40 -5 -2 0 6.70 0.70 5 2 0 8.40 0.70 -6 -2 0 131.89 3.40 -6 -2 0 134.79 2.50 6 2 0 129.29 3.30 -7 -2 0 0.20 0.30 7 2 0 -0.60 0.30 -8 -2 0 0.70 0.40 8 2 0 1.50 0.50 -9 -2 0 33.40 1.90 9 2 0 31.40 1.80 -10 -2 0 33.00 2.00 10 2 0 33.80 2.00 -11 -2 0 4.60 1.00 11 2 0 4.70 1.00 -12 -2 0 0.30 0.60 12 2 0 1.30 0.90 -13 -2 0 4.20 1.20 13 2 0 1.50 0.90 -12 3 0 2.40 1.00 11 -3 0 0.60 0.90 -11 3 0 1.60 0.90 10 -3 0 0.70 0.80 -10 3 0 1.50 0.80 9 -3 0 0.50 0.70 -9 3 0 2.40 0.80 8 -3 0 3.00 0.70 -8 3 0 2.20 0.70 7 -3 0 52.59 2.30 -7 3 0 52.09 2.20 6 -3 0 0.30 0.40 6 -3 0 1.40 0.40 -6 3 0 0.30 0.40 5 -3 0 -0.20 0.30 5 -3 0 0.50 0.30 -5 3 0 -0.10 0.30 4 -3 0 37.60 1.50 4 -3 0 40.10 1.50 -4 3 0 34.90 1.40 3 -3 0 640.94 11.60 3 -3 0 634.54 11.40 -3 3 0 630.74 11.50 2 -3 0 0.60 0.30 2 -3 0 0.00 0.20 -2 3 0 0.10 0.20 1 -3 0 121.79 2.50 1 -3 0 125.39 2.90 -1 3 0 121.79 2.60 0 -3 0 7.20 0.60 0 3 0 6.50 0.30 0 3 0 6.80 0.40 -1 -3 0 48.10 1.50 1 3 0 49.90 1.10 1 3 0 49.30 1.20 -2 -3 0 0.00 0.20 2 3 0 0.20 0.20 2 3 0 0.10 0.10 -3 -3 0 7.50 0.60 3 3 0 7.70 0.50 3 3 0 7.90 0.60 -4 -3 0 36.20 1.20 4 3 0 36.70 1.20 4 3 0 36.30 1.30 -5 -3 0 28.00 1.00 5 3 0 28.40 1.10 5 3 0 28.40 1.20 -6 -3 0 22.80 0.80 -6 -3 0 21.80 1.20 6 3 0 21.10 1.10 -7 -3 0 0.30 0.40 -7 -3 0 0.20 0.20 7 3 0 -0.30 0.30 -8 -3 0 14.60 1.20 8 3 0 14.30 1.10 9 3 0 20.60 1.40 -10 -3 0 0.40 0.50 10 3 0 0.90 0.60 -11 -3 0 10.00 1.40 11 3 0 9.40 1.30 -12 -3 0 1.60 0.80 12 3 0 2.50 0.90 -13 -3 0 1.90 0.80 13 3 0 2.80 1.10 -14 -3 0 5.30 1.90 11 -4 0 0.40 0.80 -11 4 0 0.80 0.90 10 -4 0 1.50 0.90 -10 4 0 1.80 0.90 9 -4 0 2.70 1.00 -9 4 0 4.30 1.00 8 -4 0 0.90 0.60 -8 4 0 0.30 0.50 7 -4 0 11.70 1.30 -7 4 0 12.50 1.30 6 -4 0 0.90 0.40 6 -4 0 1.40 0.60 -6 4 0 0.80 0.50 5 -4 0 0.00 0.40 5 -4 0 0.20 0.30 -5 4 0 -0.20 0.30 4 -4 0 45.90 1.70 4 -4 0 45.40 1.80 -4 4 0 45.90 1.70 3 -4 0 24.80 1.10 3 -4 0 25.60 1.30 -3 4 0 24.30 1.10 2 -4 0 21.40 1.00 2 -4 0 23.60 1.20 -2 4 0 22.80 1.00 1 -4 0 3.30 0.40 1 -4 0 2.60 0.50 -1 4 0 2.20 0.30 0 -4 0 9.60 0.80 0 4 0 9.50 0.50 0 4 0 10.10 0.50 -1 -4 0 15.30 0.90 1 4 0 16.40 0.70 1 4 0 15.20 0.50 -2 -4 0 19.70 1.00 2 4 0 19.70 0.80 2 4 0 20.90 0.70 -3 -4 0 165.08 3.70 3 4 0 161.28 3.50 3 4 0 167.98 3.20 -4 -4 0 36.60 1.40 4 4 0 38.20 1.40 4 4 0 37.10 1.20 -5 -4 0 116.09 2.80 5 4 0 115.59 3.00 5 4 0 111.99 2.70 -6 -4 0 -0.20 0.20 6 4 0 -0.10 0.30 6 4 0 0.10 0.40 -7 -4 0 0.90 0.40 -7 -4 0 2.60 0.40 7 4 0 1.80 0.50 -8 -4 0 18.30 1.30 8 4 0 17.50 1.20 -9 -4 0 43.80 2.20 9 4 0 45.90 2.00 -10 -4 0 36.40 2.00 10 4 0 35.00 1.90 -11 -4 0 7.20 1.20 11 4 0 8.20 1.20 -12 -4 0 0.30 0.60 12 4 0 0.20 0.60 -13 -4 0 0.90 0.70 13 4 0 0.30 0.70 -14 -4 0 8.00 1.50 14 4 0 7.70 1.60 10 -5 0 0.20 0.90 -10 5 0 0.70 0.80 9 -5 0 8.10 1.40 -9 5 0 9.70 1.40 8 -5 0 15.60 1.70 -8 5 0 11.40 1.50 7 -5 0 4.00 0.90 -7 5 0 3.50 0.80 6 -5 0 12.10 1.20 6 -5 0 12.50 1.30 -6 5 0 11.60 1.20 5 -5 0 4.30 0.80 5 -5 0 4.60 0.80 -5 5 0 4.10 0.70 4 -5 0 75.99 2.60 4 -5 0 67.89 2.30 -4 5 0 75.19 2.40 3 -5 0 0.00 0.40 3 -5 0 0.40 0.30 -3 5 0 1.50 0.40 2 -5 0 118.19 3.40 2 -5 0 116.09 2.80 -2 5 0 114.09 2.80 1 -5 0 23.90 1.00 1 -5 0 21.70 1.30 -1 5 0 23.90 1.00 0 -5 0 35.00 1.60 0 5 0 32.10 1.00 0 5 0 34.40 1.10 -1 -5 0 57.09 2.00 1 5 0 58.89 1.60 1 5 0 57.49 1.40 -2 -5 0 -0.30 0.30 2 5 0 0.00 0.20 2 5 0 0.10 0.20 -3 -5 0 179.78 4.20 3 5 0 181.88 3.50 3 5 0 183.08 3.90 -4 -5 0 17.30 1.10 4 5 0 17.30 0.80 4 5 0 17.20 0.90 -5 -5 0 31.90 1.40 5 5 0 29.70 1.30 5 5 0 29.70 1.10 -6 -5 0 128.29 3.20 6 5 0 127.59 3.10 6 5 0 130.79 3.50 -7 -5 0 3.60 0.60 7 5 0 2.50 0.60 7 5 0 3.60 0.60 -8 -5 0 13.70 1.20 8 5 0 15.40 1.10 -9 -5 0 16.80 1.40 9 5 0 15.90 1.20 -10 -5 0 29.30 1.90 10 5 0 25.20 1.60 -11 -5 0 10.40 1.40 11 5 0 9.40 1.20 -12 -5 0 0.20 0.70 12 5 0 0.10 0.60 -13 -5 0 0.90 0.80 13 5 0 -0.30 0.70 -14 -5 0 0.60 0.80 14 5 0 -0.70 0.70 10 -6 0 7.70 1.50 9 -6 0 20.00 2.10 8 -6 0 4.00 1.10 -8 6 0 2.80 0.80 7 -6 0 9.70 1.40 -7 6 0 10.20 1.30 6 -6 0 0.80 0.60 -6 6 0 0.30 0.50 5 -6 0 3.60 0.80 5 -6 0 3.90 0.80 -5 6 0 4.70 0.80 4 -6 0 0.30 0.50 4 -6 0 0.70 0.60 -4 6 0 1.00 0.50 3 -6 0 27.90 1.70 3 -6 0 26.80 1.40 -3 6 0 24.80 1.30 2 -6 0 59.39 2.40 2 -6 0 59.29 1.90 -2 6 0 63.39 2.00 1 -6 0 22.30 1.50 -1 6 0 19.90 1.00 -1 6 0 22.20 0.90 0 -6 0 1.70 0.60 0 6 0 2.20 0.40 0 6 0 3.10 0.40 -1 -6 0 56.49 2.20 1 6 0 55.99 1.40 1 6 0 56.29 1.70 -2 -6 0 72.39 2.50 2 6 0 71.69 1.70 2 6 0 71.49 2.00 -3 -6 0 5.80 0.80 3 6 0 7.80 0.50 3 6 0 8.80 0.70 -4 -6 0 31.30 1.60 4 6 0 32.70 1.10 4 6 0 28.50 1.30 -5 -6 0 3.20 0.60 5 6 0 3.00 0.50 5 6 0 2.10 0.50 -6 -6 0 66.19 2.30 6 6 0 66.39 2.00 6 6 0 66.29 2.30 -7 -6 0 0.80 0.50 7 6 0 0.90 0.40 7 6 0 0.60 0.50 -8 -6 0 3.30 0.60 8 6 0 2.80 0.70 8 6 0 3.20 0.60 -9 -6 0 24.00 1.60 9 6 0 22.80 1.40 -10 -6 0 10.00 1.30 10 6 0 9.90 1.10 -11 -6 0 0.90 0.70 11 6 0 0.90 0.60 -12 -6 0 -0.60 0.50 12 6 0 -0.40 0.50 -13 -6 0 -0.50 0.60 13 6 0 0.80 0.70 -14 -6 0 4.90 1.30 14 6 0 4.70 1.20 9 -7 0 2.30 1.20 8 -7 0 1.00 0.90 7 -7 0 4.30 1.10 -7 7 0 3.00 0.90 6 -7 0 0.30 0.60 -6 7 0 0.80 0.50 5 -7 0 1.10 0.60 5 -7 0 0.20 0.60 -5 7 0 1.50 0.50 4 -7 0 10.70 1.10 4 -7 0 7.30 1.20 -4 7 0 8.20 1.00 3 -7 0 122.29 3.30 3 -7 0 118.29 3.90 -3 7 0 123.29 3.30 2 -7 0 33.40 1.90 -2 7 0 32.20 1.40 -2 7 0 31.70 1.30 1 -7 0 7.90 1.20 -1 7 0 8.30 0.70 -1 7 0 8.90 0.70 0 -7 0 76.79 2.90 0 7 0 77.29 2.00 0 7 0 77.39 2.20 -1 -7 0 10.70 1.30 1 7 0 10.90 0.70 1 7 0 12.20 0.60 -2 -7 0 40.50 2.00 2 7 0 41.20 1.50 2 7 0 40.40 1.20 -3 -7 0 29.80 1.70 3 7 0 30.40 1.30 3 7 0 29.90 1.00 -4 -7 0 1.00 0.60 4 7 0 0.70 0.30 4 7 0 0.50 0.30 -5 -7 0 14.90 1.30 5 7 0 14.10 0.80 5 7 0 14.40 1.00 -6 -7 0 11.80 1.20 6 7 0 9.30 1.10 6 7 0 13.00 0.80 -7 -7 0 328.37 7.20 7 7 0 335.57 6.80 7 7 0 333.47 7.30 -8 -7 0 11.10 1.10 8 7 0 11.60 1.30 8 7 0 11.90 1.00 -9 -7 0 4.80 0.90 9 7 0 3.80 0.70 -10 -7 0 1.40 0.70 10 7 0 1.60 0.60 -11 -7 0 1.20 0.70 11 7 0 1.30 0.60 -12 -7 0 0.30 0.70 12 7 0 0.70 0.60 -13 -7 0 0.50 0.70 13 7 0 0.40 0.70 -14 -7 0 0.90 0.80 14 7 0 0.60 0.80 8 -8 0 1.40 1.10 7 -8 0 25.00 2.30 6 -8 0 7.00 1.30 -6 8 0 5.00 1.10 5 -8 0 1.10 0.70 5 -8 0 1.10 0.70 -5 8 0 1.10 0.60 4 -8 0 2.00 0.80 -4 8 0 2.70 0.60 -4 8 0 1.90 0.60 3 -8 0 0.40 0.60 -3 8 0 1.00 0.50 -3 8 0 0.40 0.40 2 -8 0 1.50 0.70 -2 8 0 2.10 0.50 -2 8 0 1.40 0.40 1 -8 0 2.50 0.80 -1 8 0 1.30 0.40 -1 8 0 2.20 0.40 0 -8 0 70.29 3.00 0 8 0 64.59 1.80 0 8 0 63.59 2.00 -1 -8 0 43.80 2.30 1 8 0 44.20 1.40 1 8 0 44.90 1.60 -2 -8 0 -0.10 0.50 2 8 0 -0.20 0.30 2 8 0 0.90 0.30 -3 -8 0 8.40 1.20 3 8 0 10.60 0.70 3 8 0 12.20 0.90 -4 -8 0 1.60 0.70 4 8 0 1.00 0.30 4 8 0 0.70 0.40 -5 -8 0 9.70 1.30 5 8 0 8.40 0.70 5 8 0 9.10 1.00 -6 -8 0 46.50 2.30 6 8 0 41.10 1.50 6 8 0 44.30 2.00 -7 -8 0 80.89 3.00 7 8 0 79.59 2.90 7 8 0 84.89 2.40 -8 -8 0 15.40 1.50 8 8 0 18.00 1.40 8 8 0 13.60 1.00 9 8 0 0.50 0.40 9 8 0 -0.50 0.40 -10 -8 0 5.50 1.10 10 8 0 4.80 0.80 -11 -8 0 2.00 0.80 11 8 0 1.10 0.60 -12 -8 0 0.00 0.60 12 8 0 1.20 0.70 -13 -8 0 -1.40 0.60 13 8 0 0.00 0.70 -14 -8 0 1.60 1.00 14 8 0 0.40 0.80 -7 9 0 0.60 1.00 -6 9 0 8.60 1.20 5 -9 0 27.40 2.20 -5 9 0 32.50 1.80 4 -9 0 5.00 1.20 -4 9 0 4.80 0.80 -4 9 0 5.60 0.80 3 -9 0 6.10 1.20 -3 9 0 5.60 0.80 -3 9 0 5.90 0.90 2 -9 0 -0.50 0.50 -2 9 0 0.40 0.30 -2 9 0 0.90 0.40 1 -9 0 3.60 1.00 -1 9 0 3.30 0.50 -1 9 0 4.20 0.60 0 -9 0 0.30 0.70 0 9 0 1.50 0.40 0 9 0 1.30 0.40 -1 -9 0 1.20 0.80 1 9 0 1.10 0.40 1 9 0 0.80 0.40 -2 -9 0 2.80 0.90 2 9 0 4.10 0.50 2 9 0 4.90 0.70 -3 -9 0 70.09 3.10 3 9 0 68.89 1.80 3 9 0 68.19 2.30 -4 -9 0 9.40 1.40 4 9 0 8.20 1.00 4 9 0 8.90 0.70 -5 -9 0 1.80 0.80 5 9 0 0.50 0.30 5 9 0 1.60 0.60 -6 -9 0 1.60 0.80 6 9 0 1.50 0.40 6 9 0 1.70 0.60 -7 -9 0 85.09 3.30 7 9 0 82.69 3.00 7 9 0 81.79 2.40 -8 -9 0 2.90 0.90 8 9 0 1.60 0.50 8 9 0 2.50 0.80 9 9 0 1.10 0.70 9 9 0 0.70 0.50 10 9 0 5.50 0.90 -11 -9 0 0.40 0.70 11 9 0 0.70 0.60 -12 -9 0 1.50 0.90 12 9 0 0.80 0.60 -13 -9 0 0.60 0.70 4 -10 0 16.30 2.00 3 -10 0 1.00 0.80 2 -10 0 2.30 1.00 -2 10 0 2.40 0.60 1 -10 0 3.40 1.10 -1 10 0 2.20 0.60 0 -10 0 10.10 1.60 0 10 0 12.60 1.00 -1 -10 0 -0.70 0.50 1 10 0 0.00 0.30 -2 -10 0 1.50 0.80 2 10 0 1.00 0.40 -3 -10 0 -0.80 0.60 3 10 0 0.30 0.40 -4 -10 0 19.70 2.10 4 10 0 18.60 1.30 -5 -10 0 6.00 1.20 5 10 0 6.50 0.90 -6 -10 0 0.00 0.70 6 10 0 0.80 0.50 -7 -10 0 0.10 0.60 7 10 0 1.00 0.60 -8 -10 0 3.40 1.00 8 10 0 3.60 1.00 -9 -10 0 2.40 1.00 9 10 0 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6.70 1.00 6 -6 3 7.00 1.10 7 -6 3 -0.20 0.50 8 -6 3 3.50 1.10 9 -6 3 0.60 1.00 13 5 -3 0.40 1.00 -13 -5 3 -1.10 1.00 12 5 -3 2.30 1.00 -12 -5 3 2.60 1.00 11 5 -3 0.40 0.70 -11 -5 3 -0.70 0.50 10 5 -3 0.00 0.60 -10 -5 3 1.10 0.70 9 5 -3 9.00 1.20 -9 -5 3 9.60 1.30 8 5 -3 26.00 1.60 -8 -5 3 25.20 1.70 7 5 -3 9.00 1.10 -7 -5 3 10.30 1.20 6 5 -3 2.00 0.60 -6 -5 3 1.70 0.50 -6 -5 3 1.60 0.40 5 5 -3 8.90 0.90 -5 -5 3 7.10 0.80 -5 -5 3 7.10 0.80 4 5 -3 83.69 2.40 -4 -5 3 85.39 2.60 -4 -5 3 83.59 2.40 3 5 -3 83.79 2.30 3 5 -3 80.59 2.20 -3 -5 3 87.09 2.60 2 5 -3 8.50 0.60 2 5 -3 9.30 0.70 -2 -5 3 7.50 0.90 1 5 -3 22.40 1.00 1 5 -3 21.60 0.80 -1 -5 3 21.50 1.30 0 5 -3 3.80 0.50 0 5 -3 3.50 0.30 0 -5 3 2.30 0.60 -1 5 -3 1.50 0.40 -1 5 -3 2.20 0.30 1 -5 3 1.50 0.60 -2 5 -3 1.50 0.30 -2 5 -3 0.70 0.30 2 -5 3 1.10 0.50 -3 5 -3 80.09 1.90 -3 5 -3 75.49 2.30 3 -5 3 76.79 2.80 -4 5 -3 3.00 0.40 -4 5 -3 3.30 0.60 4 -5 3 2.40 0.70 -5 5 -3 24.20 1.10 5 -5 3 26.00 1.70 5 -5 3 24.10 1.50 -6 5 -3 3.20 0.60 6 -5 3 2.70 0.80 6 -5 3 1.40 0.60 7 -5 3 3.50 0.90 7 -5 3 1.60 0.70 8 -5 3 -0.30 0.60 9 -5 3 0.00 0.70 10 -5 3 0.00 0.90 11 -5 3 8.80 1.70 12 4 -3 0.60 0.80 -12 -4 3 1.70 0.90 11 4 -3 0.80 0.70 -11 -4 3 -0.10 0.60 10 4 -3 -0.40 0.60 -10 -4 3 0.30 0.70 9 4 -3 3.00 0.80 -9 -4 3 1.70 0.70 8 4 -3 18.10 1.40 -8 -4 3 18.80 1.40 7 4 -3 7.00 1.00 -7 -4 3 5.20 0.90 6 4 -3 4.30 0.70 -6 -4 3 5.40 0.80 5 4 -3 0.20 0.40 -5 -4 3 0.60 0.40 -5 -4 3 -0.20 0.20 4 4 -3 192.78 4.30 -4 -4 3 188.78 4.20 -4 -4 3 197.38 4.30 3 4 -3 40.80 1.50 -3 -4 3 43.90 1.50 -3 -4 3 41.40 1.60 2 4 -3 136.29 2.90 2 4 -3 131.49 3.00 -2 -4 3 135.19 3.40 1 4 -3 15.00 0.60 1 4 -3 15.60 0.80 -1 -4 3 14.50 1.00 0 4 -3 2.70 0.40 0 4 -3 3.40 0.30 0 -4 3 3.60 0.60 -1 4 -3 203.88 4.20 -1 4 -3 202.78 3.60 1 -4 3 199.78 4.80 -2 4 -3 89.09 2.40 -2 4 -3 93.29 1.90 2 -4 3 91.39 2.90 -3 4 -3 0.20 0.30 -3 4 -3 0.40 0.20 3 -4 3 0.80 0.50 -4 4 -3 6.60 0.50 4 -4 3 7.20 0.90 4 -4 3 5.20 0.80 -5 4 -3 15.50 0.90 5 -4 3 17.50 1.20 5 -4 3 16.90 1.30 -6 4 -3 3.90 0.60 6 -4 3 4.30 0.90 6 -4 3 3.70 0.80 -7 4 -3 13.00 1.00 7 -4 3 12.80 1.40 7 -4 3 13.00 1.40 -8 4 -3 2.30 0.70 8 -4 3 4.20 1.00 9 -4 3 4.90 1.10 10 -4 3 39.20 2.60 11 -4 3 1.30 1.00 12 3 -3 0.10 0.70 -12 -3 3 1.00 0.90 11 3 -3 10.90 1.50 -11 -3 3 10.10 1.50 10 3 -3 3.20 1.00 9 3 -3 2.60 0.80 -9 -3 3 2.70 0.80 8 3 -3 -0.20 0.50 -8 -3 3 -0.20 0.40 7 3 -3 0.40 0.40 -7 -3 3 0.40 0.50 6 3 -3 92.49 2.80 -6 -3 3 94.29 2.90 5 3 -3 0.30 0.40 -5 -3 3 0.20 0.20 -5 -3 3 0.50 0.40 4 3 -3 13.70 0.90 -4 -3 3 12.50 0.70 -4 -3 3 12.80 0.90 3 3 -3 63.29 1.90 -3 -3 3 65.59 1.80 -3 -3 3 67.09 1.90 2 3 -3 52.19 1.50 -2 -3 3 53.09 1.50 -2 -3 3 52.49 1.70 1 3 -3 89.29 2.10 -1 -3 3 87.49 2.40 -1 -3 3 87.09 1.90 0 3 -3 7.00 0.30 0 3 -3 7.00 0.50 0 -3 3 6.80 0.70 -1 3 -3 5.60 0.50 -1 3 -3 5.90 0.20 1 -3 3 6.60 0.30 1 -3 3 4.90 0.60 -2 3 -3 75.79 2.00 -2 3 -3 78.89 1.50 2 -3 3 72.99 2.40 -3 3 -3 12.00 0.80 -3 3 -3 11.20 0.50 3 -3 3 11.90 1.00 4 -3 3 2.70 0.60 4 -3 3 2.40 0.50 -5 3 -3 26.70 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5.00 -4 2 -3 17.20 0.70 4 -2 3 19.40 1.00 4 -2 3 17.50 1.10 -5 2 -3 37.10 1.30 5 -2 3 35.80 1.50 5 -2 3 37.00 1.60 -6 2 -3 7.20 0.70 6 -2 3 7.30 0.90 6 -2 3 6.40 0.80 -7 2 -3 47.70 1.80 7 -2 3 41.30 1.90 7 -2 3 42.50 1.80 -8 2 -3 0.40 0.40 8 -2 3 0.30 0.60 8 -2 3 0.90 0.40 -9 2 -3 2.40 0.70 9 -2 3 1.40 0.70 -10 2 -3 -0.50 0.50 10 -2 3 -0.80 0.50 -11 2 -3 0.40 0.60 11 -2 3 0.60 0.70 12 -2 3 -0.70 0.80 12 1 -3 3.70 1.20 -12 -1 3 1.60 0.90 11 1 -3 20.40 2.10 -11 -1 3 15.40 1.90 10 1 -3 3.80 1.10 -10 -1 3 3.20 1.00 9 1 -3 13.50 1.50 -9 -1 3 11.00 1.50 8 1 -3 14.10 1.40 -8 -1 3 16.80 1.40 7 1 -3 0.30 0.50 -7 -1 3 0.50 0.50 6 1 -3 30.20 1.60 -6 -1 3 26.60 1.50 5 1 -3 2.50 0.60 -5 -1 3 2.80 0.60 4 1 -3 15.50 0.90 -4 -1 3 16.20 1.00 3 1 -3 0.40 0.30 -3 -1 3 0.80 0.30 -3 -1 3 0.80 0.20 2 1 -3 7.80 0.60 -2 -1 3 6.40 0.50 -2 -1 3 6.90 0.50 1 1 -3 283.97 5.30 -1 -1 3 277.97 5.20 -1 -1 3 286.97 5.40 0 1 -3 1053.49 18.00 0 -1 3 1062.79 18.30 0 -1 3 1058.39 18.20 -1 1 -3 66.19 1.60 1 -1 3 69.09 1.90 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1.30 0.70 0 8 -4 -0.10 0.40 0 -8 4 -0.50 0.50 -1 8 -4 6.90 0.90 1 -8 4 6.30 1.20 -2 8 -4 0.70 0.40 2 -8 4 0.20 0.60 -3 8 -4 1.60 0.50 3 -8 4 0.10 0.60 -4 8 -4 7.50 1.00 4 -8 4 7.20 1.40 -5 8 -4 29.80 1.70 5 -8 4 26.90 2.20 -6 8 -4 8.90 1.20 6 -8 4 7.40 1.40 -7 8 -4 5.40 1.10 7 -8 4 6.20 1.30 -8 8 -4 1.40 0.80 12 7 -4 -0.60 0.70 -12 -7 4 -0.20 0.70 11 7 -4 2.90 1.00 -11 -7 4 2.50 1.00 10 7 -4 -0.10 0.50 -10 -7 4 0.60 0.70 9 7 -4 61.19 2.80 -9 -7 4 63.59 2.80 8 7 -4 -0.10 0.50 -8 -7 4 1.20 0.70 7 7 -4 7.70 1.10 -7 -7 4 7.90 1.10 6 7 -4 0.30 0.40 -6 -7 4 0.30 0.40 -6 -7 4 -0.20 0.40 5 7 -4 10.30 1.10 -5 -7 4 10.40 1.20 -5 -7 4 10.90 1.10 4 7 -4 1.50 0.60 -4 -7 4 0.80 0.40 -4 -7 4 0.80 0.60 3 7 -4 1.10 0.40 3 7 -4 2.30 0.60 -3 -7 4 0.60 0.50 2 7 -4 57.29 1.70 2 7 -4 58.39 2.00 -2 -7 4 58.99 2.60 1 7 -4 1.70 0.40 1 7 -4 1.70 0.50 -1 -7 4 0.80 0.60 0 7 -4 57.29 2.00 0 7 -4 62.29 2.00 0 -7 4 61.79 2.70 -1 7 -4 124.49 3.20 1 -7 4 116.79 4.00 -2 7 -4 44.20 1.80 2 -7 4 43.00 2.40 -3 7 -4 3.70 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0.80 10 -4 4 1.40 0.90 11 -4 4 -0.80 0.70 12 3 -4 0.30 0.80 -12 -3 4 1.00 0.90 11 3 -4 9.80 1.60 -11 -3 4 10.20 1.60 10 3 -4 2.90 1.00 -10 -3 4 3.60 1.00 9 3 -4 -0.50 0.50 -9 -3 4 -0.10 0.50 8 3 -4 7.00 1.10 -8 -3 4 6.50 1.10 7 3 -4 3.30 0.80 -7 -3 4 1.80 0.60 6 3 -4 28.40 1.50 -6 -3 4 28.00 1.60 5 3 -4 16.90 1.20 -5 -3 4 14.60 0.70 -5 -3 4 16.50 1.10 4 3 -4 14.40 1.00 -4 -3 4 16.20 1.00 -4 -3 4 16.30 0.80 3 3 -4 22.10 1.10 -3 -3 4 18.90 1.00 -3 -3 4 22.20 1.00 2 3 -4 1.50 0.50 -2 -3 4 0.60 0.40 -2 -3 4 1.00 0.30 1 3 -4 11.40 0.70 -1 -3 4 12.30 0.60 -1 -3 4 11.20 0.90 0 3 -4 0.80 0.30 0 -3 4 1.80 0.20 0 -3 4 1.10 0.40 -1 3 -4 447.36 8.40 1 -3 4 460.25 9.00 -2 3 -4 3.20 0.50 2 -3 4 2.80 0.60 -3 3 -4 5.80 0.20 -3 3 -4 5.80 0.70 3 -3 4 5.40 0.80 -4 3 -4 0.00 0.30 -4 3 -4 0.10 0.10 4 -3 4 0.30 0.40 -5 3 -4 67.49 1.70 5 -3 4 66.49 2.30 5 -3 4 70.29 2.60 -6 3 -4 7.90 0.60 6 -3 4 6.50 1.00 6 -3 4 6.40 1.00 -7 3 -4 27.50 1.30 7 -3 4 29.30 1.70 7 -3 4 31.50 1.80 -8 3 -4 0.00 0.40 8 -3 4 -0.30 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4 61.69 2.30 -8 1 -4 6.80 0.80 8 -1 4 6.70 0.90 8 -1 4 6.60 1.00 -9 1 -4 8.90 1.00 9 -1 4 7.10 1.10 9 -1 4 9.30 1.10 -10 1 -4 2.10 0.60 10 -1 4 0.20 0.70 -11 1 -4 19.00 1.50 11 -1 4 21.90 2.10 12 -1 4 15.90 1.90 13 -1 4 1.20 1.00 11 0 -4 1.70 1.00 -11 0 4 3.00 1.10 10 0 -4 0.80 0.80 -10 0 4 0.00 0.70 9 0 -4 20.20 1.90 -9 0 4 23.10 1.80 8 0 -4 0.40 0.60 -8 0 4 0.10 0.50 7 0 -4 1.60 0.70 -7 0 4 3.90 0.90 6 0 -4 10.40 1.10 -6 0 4 13.70 1.20 5 0 -4 0.20 0.40 -5 0 4 1.00 0.50 4 0 -4 0.30 0.20 4 0 -4 0.80 0.40 -4 0 4 0.00 0.30 3 0 -4 30.90 1.30 3 0 -4 29.90 1.00 -3 0 4 28.60 1.30 2 0 -4 2128.39 36.30 -2 0 4 2126.79 36.50 -2 0 4 2197.78 36.20 1 0 -4 1.20 0.40 -1 0 4 0.90 0.30 -1 0 4 1.00 0.30 0 0 -4 2.50 0.40 0 0 4 2.30 0.40 0 0 4 2.30 0.30 -1 0 -4 55.69 1.40 1 0 4 55.69 1.70 1 0 4 54.59 1.30 -2 0 -4 6.90 0.50 2 0 4 6.40 0.30 2 0 4 6.10 0.70 -3 0 -4 1.70 0.30 3 0 4 0.40 0.30 3 0 4 1.10 0.20 4 0 4 197.88 4.50 4 0 4 201.98 4.20 4 0 4 195.38 3.80 -5 0 -4 7.80 0.50 5 0 4 8.40 0.90 5 0 4 8.10 0.80 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3 1 4 1.80 0.40 4 1 4 30.50 1.30 4 1 4 29.50 1.10 4 1 4 29.00 1.00 5 1 4 3.10 0.50 5 1 4 4.20 0.50 5 1 4 2.80 0.50 6 1 4 7.70 0.60 6 1 4 8.00 0.80 6 1 4 8.10 0.80 -7 -1 -4 145.39 3.50 7 1 4 147.69 3.70 7 1 4 144.79 3.60 -8 -1 -4 9.10 0.90 8 1 4 10.90 0.90 8 1 4 8.70 1.00 -9 -1 -4 9.90 1.10 9 1 4 8.90 1.00 9 1 4 10.00 1.20 -10 -1 -4 0.80 0.50 10 1 4 1.80 0.70 -11 -1 -4 3.10 0.80 11 1 4 1.80 0.80 -12 -1 -4 9.80 1.30 12 1 4 12.20 1.50 -13 -1 -4 4.20 1.00 13 1 4 4.80 1.20 14 1 4 1.80 1.00 10 -2 -4 -0.50 0.70 -10 2 4 0.40 0.80 9 -2 -4 -0.30 0.60 -9 2 4 -1.00 0.60 8 -2 -4 0.30 0.60 -8 2 4 0.10 0.50 7 -2 -4 1.30 0.70 -7 2 4 0.90 0.60 6 -2 -4 0.50 0.50 -6 2 4 0.00 0.40 5 -2 -4 27.00 1.50 -5 2 4 25.70 1.60 4 -2 -4 85.69 2.60 4 -2 -4 85.99 2.10 -4 2 4 84.59 2.80 3 -2 -4 0.60 0.40 3 -2 -4 1.20 0.40 -3 2 4 1.30 0.40 2 -2 -4 64.89 1.90 2 -2 -4 73.99 2.00 -2 2 4 69.19 2.20 1 -2 -4 157.88 3.50 1 -2 -4 156.28 3.30 -1 2 4 156.08 3.60 0 -2 -4 2.90 0.40 0 -2 -4 2.10 0.40 0 2 4 2.00 0.40 -1 -2 -4 1.90 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8 3 14 -0.20 1.00 9 3 14 4.00 1.40 10 3 14 2.10 1.20 -2 -4 -14 0.30 1.00 -3 -4 -14 6.50 1.50 -4 -4 -14 0.10 0.90 -5 -4 -14 5.50 1.40 7 4 14 0.50 0.80 8 4 14 2.40 1.20 9 4 14 12.00 2.10 10 4 14 -0.20 0.90 1 5 14 5.90 1.20 -2 -5 -14 4.80 1.40 -3 -5 -14 8.40 1.70 -4 -5 -14 2.00 1.10 -5 -5 -14 1.10 1.10 -6 -5 -14 1.90 1.20 -7 -5 -14 3.30 1.20 -8 -5 -14 1.90 1.30 -9 -5 -14 3.00 1.30 -10 -5 -14 -0.80 0.90 1 6 14 0.40 0.70 2 6 14 10.00 1.50 -3 -6 -14 1.70 1.10 3 6 14 1.30 0.70 -4 -6 -14 -0.20 0.90 -5 -6 -14 0.70 1.00 -6 -6 -14 1.40 1.10 -7 -6 -14 0.10 0.90 -8 -6 -14 12.90 2.20 -9 -6 -14 8.40 1.90 -10 -6 -14 3.20 1.40 -3 -7 -14 -0.20 0.90 3 7 14 -1.10 0.60 -4 -7 -14 2.10 1.10 4 7 14 1.90 0.80 -5 -7 -14 0.40 1.00 5 7 14 -0.30 0.60 -6 -7 -14 1.70 1.10 -7 -7 -14 3.50 1.40 -8 -7 -14 0.50 1.10 -9 -7 -14 1.50 1.10 -4 -8 -14 2.40 1.30 4 8 14 1.30 0.70 -5 -8 -14 0.90 1.20 5 8 14 1.10 0.80 -6 -8 -14 -0.20 1.00 6 8 14 0.80 0.70 -7 -8 -14 1.70 1.30 -8 -8 -14 0.00 1.10 -1 3 -15 -0.30 1.60 -2 3 -15 0.00 1.00 2 -3 15 0.70 1.10 -3 3 -15 0.10 1.00 3 -3 15 3.80 1.30 -4 3 -15 -1.10 0.80 4 -3 15 -0.50 1.10 -5 3 -15 6.60 1.60 0 2 -15 0.80 1.20 -1 2 -15 -0.90 0.80 -2 2 -15 4.10 1.30 2 -2 15 4.30 1.40 -3 2 -15 8.80 1.60 3 -2 15 10.70 2.00 -4 2 -15 0.20 0.90 4 -2 15 0.40 0.90 -5 2 -15 2.00 1.10 5 -2 15 1.40 1.20 -6 2 -15 -1.50 0.80 6 -2 15 0.50 1.80 0 1 -15 0.50 0.90 -1 1 -15 2.90 1.20 -2 1 -15 13.10 1.80 2 -1 15 10.30 1.90 -3 1 -15 11.30 1.60 3 -1 15 12.20 2.10 -4 1 -15 9.40 1.50 4 -1 15 8.60 1.90 -5 1 -15 -0.30 0.90 5 -1 15 1.90 1.10 -6 1 -15 2.40 1.00 6 -1 15 0.50 1.00 -7 1 -15 0.20 0.90 7 -1 15 1.50 1.80 2 0 15 2.30 1.10 -3 0 -15 2.80 1.50 3 0 15 2.10 1.10 -4 0 -15 0.30 1.20 4 0 15 1.50 1.10 -5 0 -15 0.30 1.40 5 0 15 0.60 1.10 6 0 15 1.30 1.20 7 0 15 0.10 1.00 2 1 15 2.90 1.20 3 1 15 1.20 1.00 4 1 15 3.10 1.30 5 1 15 -0.30 0.80 6 1 15 0.90 1.10 7 1 15 1.20 1.20 8 1 15 0.40 1.00 -2 -2 -15 -0.50 1.00 3 2 15 4.10 1.30 4 2 15 0.10 0.80 5 2 15 0.60 1.10 6 2 15 0.60 1.00 7 2 15 8.10 1.80 8 2 15 6.00 1.70 -3 -3 -15 6.20 1.50 -4 -3 -15 11.50 2.00 5 3 15 1.00 1.00 6 3 15 0.00 1.00 7 3 15 7.30 1.80 8 3 15 1.70 1.20 -3 -4 -15 6.90 1.60 -4 -4 -15 3.40 1.30 -5 -4 -15 2.90 1.30 -6 -4 -15 -0.40 0.90 -7 -4 -15 1.10 1.20 -3 -5 -15 -1.20 0.90 -4 -5 -15 1.80 1.20 -5 -5 -15 2.10 1.30 -6 -5 -15 1.70 1.20 -7 -5 -15 -0.90 1.00 -8 -5 -15 0.00 1.00 -4 -6 -15 2.00 1.40 -5 -6 -15 -0.30 1.00 -6 -6 -15 0.80 1.20 -7 -6 -15 1.40 1.80 _computing_structure_solution 'SHELXT 2014/4 (Sheldrick, 2014)' ; _shelx_hkl_checksum 61134 _shelx_res_file ; TITL hate_a.res in P-1 REM Old TITL hate in P-1 REM SHELXT solution in P-1 REM R1 0.128, Rweak 0.006, Alpha 0.040, Orientation as input REM Formula found by SHELXT: C18 O2 CELL 0.71073 9.2801 9.5498 9.6407 84.218 70.882 66.632 ZERR 2 0.0014 0.0014 0.0014 0.003 0.003 0.003 LATT 1 SFAC C H O UNIT 36 40 4 L.S. 4 PLAN 20 SIZE 0.2 0.3 0.4 TEMP -153.15 BOND $H list 4 fmap 2 acta REM REM REM WGHT 0.050000 0.150000 FVAR 0.56856 O1 3 0.236546 0.693765 0.127314 11.00000 0.02672 0.01583 = 0.03730 0.00517 -0.01998 -0.00810 O2 3 0.066105 0.312492 0.046098 11.00000 0.02583 0.01670 = 0.03972 0.00302 -0.02070 -0.00769 C1 1 0.338194 0.583731 0.167661 11.00000 0.01851 0.01701 = 0.01969 0.00204 -0.00800 -0.00700 C2 1 0.463802 0.604144 0.218906 11.00000 0.01881 0.01848 = 0.01916 0.00286 -0.00823 -0.00780 C3 1 0.601144 0.465998 0.244683 11.00000 0.02206 0.02107 = 0.03354 0.00460 -0.01623 -0.00825 AFIX 23 H3A 2 0.648467 0.493867 0.310791 11.00000 -1.20000 H3B 2 0.689832 0.426762 0.150235 11.00000 -1.20000 AFIX 0 C4 1 0.537852 0.342391 0.313224 11.00000 0.02926 0.02063 = 0.03063 0.00760 -0.01835 -0.01014 AFIX 23 H4A 2 0.451404 0.380771 0.408990 11.00000 -1.20000 H4B 2 0.629725 0.252388 0.331049 11.00000 -1.20000 AFIX 0 C5 1 0.466326 0.295347 0.212792 11.00000 0.02352 0.01499 = 0.02639 0.00316 -0.01231 -0.00632 AFIX 23 H5A 2 0.557566 0.240353 0.124699 11.00000 -1.20000 H5B 2 0.414760 0.223853 0.264900 11.00000 -1.20000 AFIX 0 C6 1 0.339685 0.428010 0.164751 11.00000 0.01862 0.01519 = 0.01848 0.00193 -0.00701 -0.00680 C7 1 0.225259 0.416447 0.114156 11.00000 0.01948 0.01479 = 0.02166 0.00174 -0.00762 -0.00624 AFIX 43 H7 2 0.150326 0.509884 0.090492 11.00000 -1.20000 AFIX 0 C8 1 0.201640 0.282373 0.091369 11.00000 0.01807 0.01712 = 0.02336 0.00155 -0.00971 -0.00661 C9 1 0.277161 0.128613 0.101307 11.00000 0.02176 0.01611 = 0.02964 0.00136 -0.01318 -0.00583 AFIX 43 H9 2 0.373746 0.076529 0.129415 11.00000 -1.20000 AFIX 0 C10 1 0.184368 0.061082 0.061780 11.00000 0.02912 0.01628 = 0.03770 0.00110 -0.01778 -0.00853 AFIX 43 H10 2 0.206110 -0.044704 0.058776 11.00000 -1.20000 AFIX 0 C11 1 0.059363 0.176371 0.029334 11.00000 0.03115 0.02003 = 0.04341 0.00152 -0.02188 -0.01183 AFIX 43 H11 2 -0.022486 0.163945 -0.001184 11.00000 -1.20000 AFIX 0 C12 1 0.443790 0.748135 0.241160 11.00000 0.02296 0.02060 = 0.02574 0.00246 -0.01186 -0.00958 AFIX 43 H12 2 0.350117 0.827495 0.224171 11.00000 -1.20000 AFIX 0 C13 1 0.550115 0.792312 0.287798 11.00000 0.02592 0.02062 = 0.02646 0.00196 -0.01148 -0.01021 C14 1 0.634625 0.838266 0.325806 11.00000 0.02722 0.02371 = 0.02810 0.00048 -0.01198 -0.01109 C15 1 0.738839 0.889564 0.376135 11.00000 0.02914 0.02586 = 0.03380 -0.00151 -0.01503 -0.01380 AFIX 23 H15A 2 0.667413 0.966353 0.457333 11.00000 -1.20000 H15B 2 0.795241 0.940170 0.294594 11.00000 -1.20000 AFIX 0 C16 1 0.868734 0.761201 0.429006 11.00000 0.02263 0.02725 = 0.02839 -0.00065 -0.00915 -0.01152 AFIX 23 H16A 2 0.813377 0.708255 0.508794 11.00000 -1.20000 H16B 2 0.943502 0.686082 0.347089 11.00000 -1.20000 AFIX 0 C17 1 0.969629 0.820463 0.484714 11.00000 0.02960 0.04264 = 0.03450 -0.00284 -0.01438 -0.01750 AFIX 23 H17A 2 0.893667 0.901322 0.561265 11.00000 -1.20000 H17B 2 1.030812 0.867024 0.402749 11.00000 -1.20000 AFIX 0 C18 1 1.091772 0.697002 0.548214 11.00000 0.02935 0.06550 = 0.03731 0.00461 -0.01577 -0.01531 AFIX 137 H18A 2 1.168573 0.617282 0.472566 11.00000 -1.50000 H18B 2 1.031803 0.652476 0.631406 11.00000 -1.50000 H18C 2 1.153891 0.741443 0.581715 11.00000 -1.50000 AFIX 0 HKLF 4 REM hate_a.res in P-1 REM R1 = 0.0577 for 4496 Fo > 4sig(Fo) and 0.0903 for all 6779 data REM 182 parameters refined using 0 restraints END WGHT 0.0792 0.0176 REM Highest difference peak 0.451, deepest hole -0.324, 1-sigma level 0.058 Q1 1 0.4000 0.6000 0.1982 11.00000 0.05 0.45 Q2 1 0.2526 0.2056 0.0960 11.00000 0.05 0.44 Q3 1 0.4554 0.6751 0.2238 11.00000 0.05 0.43 Q4 1 0.4032 0.3650 0.1924 11.00000 0.05 0.42 Q5 1 0.1983 0.3553 0.1120 11.00000 0.05 0.40 Q6 1 0.2823 0.4285 0.1490 11.00000 0.05 0.39 Q7 1 0.3519 0.5001 0.1586 11.00000 0.05 0.38 Q8 1 0.6247 0.7788 0.3136 11.00000 0.05 0.37 Q9 1 0.5770 0.3989 0.2778 11.00000 0.05 0.37 Q10 1 0.5351 0.5330 0.2246 11.00000 0.05 0.36 Q11 1 0.5821 0.8562 0.2808 11.00000 0.05 0.36 Q12 1 0.1213 0.1140 0.0489 11.00000 0.05 0.35 Q13 1 0.5022 0.3088 0.2733 11.00000 0.05 0.34 Q14 1 0.4816 0.7825 0.2719 11.00000 0.05 0.33 Q15 1 0.2348 0.0933 0.0727 11.00000 0.05 0.33 Q16 1 0.7018 0.8635 0.3442 11.00000 0.05 0.31 Q17 1 0.8079 0.8178 0.4095 11.00000 0.05 0.31 Q18 1 0.9327 0.7758 0.4470 11.00000 0.05 0.31 Q19 1 0.2762 0.6601 0.1720 11.00000 0.05 0.29 Q20 1 0.1363 0.2983 0.0648 11.00000 0.05 0.27 ; _shelx_res_checksum 68326 _shelxl_version_number 2.014 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 0.23655(10) 0.69376(8) 0.12731(9) 0.02436(17) Uani d 1 . . O O2 0.06610(10) 0.31249(8) 0.04610(9) 0.02500(17) Uani d 1 . . C C1 0.33819(12) 0.58373(11) 0.16766(11) 0.01795(18) Uani d 1 . . C C2 0.46380(12) 0.60414(11) 0.21891(11) 0.01820(18) Uani d 1 . . C C3 0.60114(13) 0.46600(12) 0.24468(13) 0.0239(2) Uani d 1 . . H H3A 0.6485 0.4939 0.3108 0.029 Uiso calc 1 . . H H3B 0.6898 0.4268 0.1502 0.029 Uiso calc 1 . . C C4 0.53785(15) 0.34239(12) 0.31322(13) 0.0248(2) Uani d 1 . . H H4A 0.4514 0.3808 0.4090 0.030 Uiso calc 1 . . H H4B 0.6297 0.2524 0.3310 0.030 Uiso calc 1 . . C C5 0.46633(13) 0.29535(11) 0.21279(12) 0.0210(2) Uani d 1 . . H H5A 0.5576 0.2404 0.1247 0.025 Uiso calc 1 . . H H5B 0.4148 0.2239 0.2649 0.025 Uiso calc 1 . . C C6 0.33968(12) 0.42801(11) 0.16475(11) 0.01714(18) Uani d 1 . . C C7 0.22526(12) 0.41645(11) 0.11416(11) 0.01856(18) Uani d 1 . . H H7 0.1503 0.5099 0.0905 0.022 Uiso calc 1 . . C C8 0.20164(12) 0.28237(11) 0.09137(11) 0.01880(18) Uani d 1 . . C C9 0.27716(13) 0.12861(11) 0.10131(12) 0.0217(2) Uani d 1 . . H H9 0.3737 0.0765 0.1294 0.026 Uiso calc 1 . . C C10 0.18437(14) 0.06108(12) 0.06178(13) 0.0259(2) Uani d 1 . . H H10 0.2061 -0.0447 0.0588 0.031 Uiso calc 1 . . C C11 0.05936(15) 0.17637(13) 0.02933(14) 0.0282(2) Uani d 1 . . H H11 -0.0225 0.1639 -0.0012 0.034 Uiso calc 1 . . C C12 0.44379(13) 0.74814(12) 0.24116(12) 0.0217(2) Uani d 1 . . H H12 0.3501 0.8275 0.2242 0.026 Uiso calc 1 . . C C13 0.55011(14) 0.79231(12) 0.28780(12) 0.0232(2) Uani d 1 . . C C14 0.63463(14) 0.83827(13) 0.32581(13) 0.0250(2) Uani d 1 . . C C15 0.73884(15) 0.88956(13) 0.37614(14) 0.0270(2) Uani d 1 . . H H15A 0.6674 0.9664 0.4573 0.032 Uiso calc 1 . . H H15B 0.7952 0.9402 0.2946 0.032 Uiso calc 1 . . C C16 0.86873(14) 0.76120(13) 0.42901(13) 0.0250(2) Uani d 1 . . H H16A 0.8134 0.7083 0.5088 0.030 Uiso calc 1 . . H H16B 0.9435 0.6861 0.3471 0.030 Uiso calc 1 . . C C17 0.96963(16) 0.82046(16) 0.48471(15) 0.0330(3) Uani d 1 . . H H17A 0.8937 0.9013 0.5613 0.040 Uiso calc 1 . . H H17B 1.0308 0.8670 0.4027 0.040 Uiso calc 1 . . C C18 1.09177(17) 0.69700(19) 0.54821(16) 0.0439(4) Uani d 1 . . H H18A 1.1686 0.6173 0.4726 0.066 Uiso calc 1 . . H H18B 1.0318 0.6525 0.6314 0.066 Uiso calc 1 . . H H18C 1.1539 0.7414 0.5817 0.066 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 0.0267(4) 0.0158(3) 0.0373(4) -0.0081(3) -0.0200(3) 0.0052(3) O2 0.0258(4) 0.0167(3) 0.0397(5) -0.0077(3) -0.0207(3) 0.0030(3) C1 0.0185(4) 0.0170(4) 0.0197(4) -0.0070(3) -0.0080(3) 0.0020(3) C2 0.0188(4) 0.0185(4) 0.0192(4) -0.0078(3) -0.0082(4) 0.0029(3) C3 0.0221(5) 0.0211(5) 0.0335(6) -0.0082(4) -0.0162(4) 0.0046(4) C4 0.0293(5) 0.0206(5) 0.0306(6) -0.0101(4) -0.0184(5) 0.0076(4) C5 0.0235(5) 0.0150(4) 0.0264(5) -0.0063(4) -0.0123(4) 0.0032(4) C6 0.0186(4) 0.0152(4) 0.0185(4) -0.0068(3) -0.0070(3) 0.0019(3) C7 0.0195(4) 0.0148(4) 0.0217(5) -0.0062(3) -0.0076(4) 0.0017(3) C8 0.0181(4) 0.0171(4) 0.0234(5) -0.0066(3) -0.0097(4) 0.0015(3) C9 0.0218(5) 0.0161(4) 0.0296(5) -0.0058(4) -0.0132(4) 0.0014(4) C10 0.0291(5) 0.0163(4) 0.0377(6) -0.0085(4) -0.0178(5) 0.0011(4) C11 0.0312(6) 0.0200(5) 0.0434(7) -0.0118(4) -0.0219(5) 0.0015(4) C12 0.0230(5) 0.0206(5) 0.0257(5) -0.0096(4) -0.0119(4) 0.0025(4) C13 0.0259(5) 0.0206(5) 0.0265(5) -0.0102(4) -0.0115(4) 0.0020(4) C14 0.0272(5) 0.0237(5) 0.0281(5) -0.0111(4) -0.0120(4) 0.0005(4) C15 0.0291(6) 0.0259(5) 0.0338(6) -0.0138(4) -0.0150(5) -0.0015(4) C16 0.0226(5) 0.0272(5) 0.0284(5) -0.0115(4) -0.0091(4) -0.0007(4) C17 0.0296(6) 0.0426(7) 0.0345(6) -0.0175(5) -0.0144(5) -0.0028(5) C18 0.0293(7) 0.0655(10) 0.0373(7) -0.0153(7) -0.0158(6) 0.0046(7) 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 C11 O2 C8 . . 106.96(8) O1 C1 C2 . . 120.48(9) O1 C1 C6 . . 120.95(9) C6 C1 C2 . . 118.56(8) C1 C2 C3 . . 119.03(9) C12 C2 C1 . . 116.87(9) C12 C2 C3 . . 124.09(9) C2 C3 H3A . . 109.6 C2 C3 H3B . . 109.6 C2 C3 C4 . . 110.44(9) H3A C3 H3B . . 108.1 C4 C3 H3A . . 109.6 C4 C3 H3B . . 109.6 C3 C4 H4A . . 109.5 C3 C4 H4B . . 109.5 C3 C4 C5 . . 110.80(9) H4A C4 H4B . . 108.1 C5 C4 H4A . . 109.5 C5 C4 H4B . . 109.5 C4 C5 H5A . . 108.9 C4 C5 H5B . . 108.9 H5A C5 H5B . . 107.7 C6 C5 C4 . . 113.29(8) C6 C5 H5A . . 108.9 C6 C5 H5B . . 108.9 C1 C6 C5 . . 119.92(9) C7 C6 C1 . . 115.73(8) C7 C6 C5 . . 124.33(9) C6 C7 H7 . . 115.7 C6 C7 C8 . . 128.70(9) C8 C7 H7 . . 115.7 O2 C8 C7 . . 113.56(8) C9 C8 O2 . . 108.80(9) C9 C8 C7 . . 137.64(10) C8 C9 H9 . . 126.5 C8 C9 C10 . . 107.02(9) C10 C9 H9 . . 126.5 C9 C10 H10 . . 126.8 C11 C10 C9 . . 106.45(9) C11 C10 H10 . . 126.8 O2 C11 H11 . . 124.6 C10 C11 O2 . . 110.78(10) C10 C11 H11 . . 124.6 C2 C12 H12 . . 117.1 C2 C12 C13 . . 125.79(10) C13 C12 H12 . . 117.1 C14 C13 C12 . . 176.18(12) C13 C14 C15 . . 177.80(12) C14 C15 H15A . . 108.8 C14 C15 H15B . . 108.8 C14 C15 C16 . . 113.67(9) H15A C15 H15B . . 107.7 C16 C15 H15A . . 108.8 C16 C15 H15B . . 108.8 C15 C16 H16A . . 109.3 C15 C16 H16B . . 109.3 H16A C16 H16B . . 107.9 C17 C16 C15 . . 111.74(10) C17 C16 H16A . . 109.3 C17 C16 H16B . . 109.3 C16 C17 H17A . . 109.0 C16 C17 H17B . . 109.0 C16 C17 C18 . . 113.00(12) H17A C17 H17B . . 107.8 C18 C17 H17A . . 109.0 C18 C17 H17B . . 109.0 C17 C18 H18A . . 109.5 C17 C18 H18B . . 109.5 C17 C18 H18C . . 109.5 H18A C18 H18B . . 109.5 H18A C18 H18C . . 109.5 H18B C18 H18C . . 109.5 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance O1 C1 . 1.2317(12) O2 C8 . 1.3793(12) O2 C11 . 1.3540(13) C1 C2 . 1.4892(14) C1 C6 . 1.4847(13) C2 C3 . 1.4947(14) C2 C12 . 1.3424(14) C3 H3A . 0.9900 C3 H3B . 0.9900 C3 C4 . 1.5211(15) C4 H4A . 0.9900 C4 H4B . 0.9900 C4 C5 . 1.5248(15) C5 H5A . 0.9900 C5 H5B . 0.9900 C5 C6 . 1.5026(13) C6 C7 . 1.3494(14) C7 H7 . 0.9500 C7 C8 . 1.4306(14) C8 C9 . 1.3623(14) C9 H9 . 0.9500 C9 C10 . 1.4169(15) C10 H10 . 0.9500 C10 C11 . 1.3457(15) C11 H11 . 0.9500 C12 H12 . 0.9500 C12 C13 . 1.4187(15) C13 C14 . 1.1982(15) C14 C15 . 1.4635(15) C15 H15A . 0.9900 C15 H15B . 0.9900 C15 C16 . 1.5231(16) C16 H16A . 0.9900 C16 H16B . 0.9900 C16 C17 . 1.5154(16) C17 H17A . 0.9900 C17 H17B . 0.9900 C17 C18 . 1.5161(19) C18 H18A . 0.9800 C18 H18B . 0.9800 C18 H18C . 0.9800 _cod_database_fobs_code 2021680