#------------------------------------------------------------------------------ #$Date: 2019-06-18 16:08:30 +0300 (Tue, 18 Jun 2019) $ #$Revision: 216073 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/02/16/2021677.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_2021677 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 'C28 H25 O' _chemical_formula_moiety 'C28 H25 O' _chemical_formula_sum 'C28 H25 O' _chemical_formula_weight 377.48 _chemical_name_systematic ; 4-tert-Butyl-2,6-bis(3-phenylprop-2-yn-1-ylidene)cyclohexanone ; _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2yn' _space_group_name_H-M_alt 'P 1 21/n 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _audit_creation_method ; Olex2 1.2 (compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155) ; _cell_angle_alpha 90 _cell_angle_beta 97.732(2) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 12.9422(14) _cell_length_b 6.9614(7) _cell_length_c 24.721(3) _cell_measurement_reflns_used 3825 _cell_measurement_temperature 120 _cell_measurement_theta_max 30.48 _cell_measurement_theta_min 2.77 _cell_volume 2207.0(4) _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 0.999 _diffrn_measured_fraction_theta_max 0.996 _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 0.1651 _diffrn_reflns_av_unetI/netI 0.1398 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_l_max 35 _diffrn_reflns_limit_l_min -35 _diffrn_reflns_number 36697 _diffrn_reflns_theta_full 26.000 _diffrn_reflns_theta_max 30.582 _diffrn_reflns_theta_min 1.663 _diffrn_source 'sealed tube' _exptl_absorpt_coefficient_mu 0.067 _exptl_absorpt_correction_T_max 0.7461 _exptl_absorpt_correction_T_min 0.4429 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1821 before and 0.0591 after correction. The Ratio of minimum to maximum transmission is 0.5936. The \l/2 correction factor is 0.00150. ; _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 1.136 _exptl_crystal_density_meas . _exptl_crystal_description needle _exptl_crystal_F_000 804 _exptl_crystal_size_max 0.48 _exptl_crystal_size_mid 0.01 _exptl_crystal_size_min 0.01 _refine_diff_density_max 0.405 _refine_diff_density_min -0.174 _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.990 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 304 _refine_ls_number_reflns 6739 _refine_ls_number_restraints 36 _refine_ls_restrained_S_all 1.003 _refine_ls_R_factor_all 0.1945 _refine_ls_R_factor_gt 0.0779 _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^)+(0.0500P)^2^+0.5000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1398 _refine_ls_wR_factor_ref 0.1630 _reflns_number_gt 2902 _reflns_number_total 6739 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file 3e.cif _cod_data_source_block 3e _cod_database_code 2021677 _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_hkl_file ; -1 0 0 -0.20 0.20 -1 0 0 -0.30 0.10 -1 0 0 -0.40 0.10 1 0 0 -0.30 0.10 1 0 0 0.20 0.20 1 0 0 -0.40 0.10 1 0 0 -0.20 0.10 -2 0 0 216.48 10.00 -2 0 0 248.88 9.90 -2 0 0 218.78 10.20 2 0 0 220.18 10.10 2 0 0 193.28 10.20 2 0 0 209.78 9.90 2 0 0 221.18 9.80 -3 0 0 0.10 0.90 -3 0 0 0.70 0.60 3 0 0 0.30 0.40 3 0 0 -0.70 0.30 -4 0 0 22.00 2.20 -4 0 0 25.30 1.70 4 0 0 22.50 1.20 4 0 0 24.10 1.50 -5 0 0 0.40 0.60 -5 0 0 -1.60 1.10 5 0 0 -0.40 0.30 5 0 0 0.60 0.50 -6 0 0 109.69 6.50 -6 0 0 108.89 5.80 6 0 0 119.99 5.40 6 0 0 114.99 5.60 -7 0 0 0.60 1.00 -7 0 0 -1.20 1.30 7 0 0 0.10 0.40 7 0 0 0.90 0.80 -8 0 0 2.70 1.60 -8 0 0 3.50 1.20 8 0 0 1.40 0.60 8 0 0 2.20 1.10 -9 0 0 0.10 1.60 -9 0 0 -0.40 1.20 9 0 0 0.00 1.20 9 0 0 0.00 0.60 -10 0 0 6.80 1.70 -10 0 0 4.80 2.20 10 0 0 5.90 1.00 10 0 0 8.80 1.90 -11 0 0 -1.30 1.30 -11 0 0 -0.50 1.90 11 0 0 -0.40 0.80 11 0 0 -0.30 1.90 -12 0 0 27.60 3.10 -12 0 0 35.60 4.20 12 0 0 33.90 4.60 12 0 0 30.90 2.20 -13 0 0 1.40 2.20 -13 0 0 -0.10 1.70 13 0 0 -1.80 2.80 13 0 0 1.10 1.20 -14 0 0 6.30 2.70 -14 0 0 4.00 2.30 14 0 0 2.10 1.30 14 0 0 2.90 3.60 -15 0 0 1.40 2.30 -15 0 0 4.00 2.60 15 0 0 -8.00 4.20 15 0 0 0.20 1.30 -16 0 0 0.90 2.50 16 0 0 5.70 1.70 -17 0 0 -3.20 2.20 17 0 0 2.90 1.60 -18 0 0 0.40 2.80 -18 1 0 11.00 3.40 17 -1 0 2.50 1.70 -17 1 0 -2.30 2.10 16 -1 0 -12.10 5.40 16 -1 0 1.70 1.60 -16 1 0 -1.00 2.40 15 -1 0 -7.30 4.30 15 -1 0 0.90 1.30 -15 1 0 1.90 2.40 14 -1 0 -0.20 1.30 14 -1 0 -1.10 3.90 -14 1 0 -2.40 2.00 13 -1 0 3.50 3.70 13 -1 0 2.00 1.30 -13 1 0 -0.60 1.80 -13 1 0 1.50 1.60 12 -1 0 2.90 1.20 12 -1 0 0.70 3.10 -12 1 0 2.30 1.70 -12 1 0 4.20 1.90 11 -1 0 2.30 2.70 11 -1 0 0.30 0.90 -11 1 0 0.90 1.40 -11 1 0 0.50 1.70 10 -1 0 18.10 2.90 10 -1 0 15.40 1.70 -10 1 0 18.20 2.40 -10 1 0 17.00 2.60 9 -1 0 3.30 1.90 9 -1 0 1.40 0.80 -9 1 0 3.50 1.40 -9 1 0 2.60 1.50 8 -1 0 14.20 2.20 8 -1 0 13.10 1.40 -8 1 0 17.80 2.20 -8 1 0 13.90 1.90 7 -1 0 17.60 1.50 7 -1 0 21.40 2.70 -7 1 0 18.60 2.10 -7 1 0 17.80 1.90 6 -1 0 483.35 22.30 6 -1 0 464.35 22.70 -6 1 0 505.85 22.90 -6 1 0 505.35 22.70 5 -1 0 11.80 1.70 5 -1 0 11.00 1.10 -5 1 0 11.20 1.30 -5 1 0 11.40 1.50 4 -1 0 109.89 5.80 4 -1 0 113.59 5.40 -4 1 0 113.29 5.60 -4 1 0 109.89 5.60 3 -1 0 40.40 2.90 3 -1 0 44.20 2.30 3 -1 0 41.50 2.40 -3 1 0 43.20 2.50 -3 1 0 44.90 2.30 2 -1 0 1749.82 77.29 2 -1 0 1723.73 77.19 -2 1 0 1675.63 76.99 1 -1 0 22.50 1.20 1 -1 0 22.40 1.40 1 -1 0 22.50 1.90 -1 1 0 22.50 1.30 -1 1 0 20.90 1.30 0 -1 0 -7.80 0.90 0 -1 0 -8.60 0.50 0 -1 0 -8.00 0.80 0 1 0 -8.90 0.60 0 1 0 -8.10 0.50 -1 -1 0 20.90 1.50 -1 -1 0 22.70 1.80 1 1 0 22.70 1.30 -2 -1 0 1663.63 74.39 -2 -1 0 1649.63 73.99 -2 -1 0 1611.64 73.79 2 1 0 1724.53 73.89 2 1 0 1584.14 73.99 -3 -1 0 42.40 2.10 -3 -1 0 33.30 3.10 3 1 0 42.60 2.10 3 1 0 42.90 2.00 3 1 0 32.90 2.10 -4 -1 0 110.09 6.40 -4 -1 0 115.99 5.40 4 1 0 113.29 5.30 4 1 0 111.09 5.40 -5 -1 0 13.00 1.30 -5 -1 0 12.30 2.30 5 1 0 14.30 1.10 5 1 0 14.10 1.00 -6 -1 0 523.55 24.30 -6 -1 0 527.05 25.60 6 1 0 571.74 24.00 6 1 0 501.05 24.20 -7 -1 0 19.90 3.20 -7 -1 0 21.20 1.90 7 1 0 21.50 1.40 7 1 0 19.60 1.70 -8 -1 0 14.00 1.70 -8 -1 0 16.00 3.10 8 1 0 14.50 1.30 8 1 0 15.50 1.70 -9 -1 0 2.80 1.20 -9 -1 0 0.00 2.00 9 1 0 2.30 1.10 9 1 0 3.10 0.80 -10 -1 0 15.20 2.00 -10 -1 0 19.80 3.60 10 1 0 18.90 2.30 10 1 0 18.80 1.60 -11 -1 0 1.90 1.60 -11 -1 0 -1.60 2.00 11 1 0 -0.60 1.40 11 1 0 0.60 0.90 -12 -1 0 4.20 3.00 -12 -1 0 2.30 2.50 12 1 0 3.40 1.10 12 1 0 4.20 2.00 -13 -1 0 2.70 3.00 -13 -1 0 -2.20 1.60 13 1 0 2.30 1.20 13 1 0 -1.20 2.40 -14 -1 0 1.70 3.00 -14 -1 0 -2.40 1.90 14 1 0 0.90 1.10 14 1 0 -3.90 2.90 -15 -1 0 3.00 3.10 -15 -1 0 -1.80 1.90 15 1 0 0.20 1.40 -16 -1 0 -2.90 2.20 -16 -1 0 8.00 3.90 16 1 0 -0.30 1.30 -17 -1 0 10.50 4.10 17 1 0 1.30 1.60 17 -2 0 4.00 1.90 -17 2 0 -1.40 2.40 16 -2 0 3.30 1.80 16 -2 0 -5.60 5.80 -16 2 0 0.40 2.40 15 -2 0 1.70 5.20 15 -2 0 0.40 1.60 -15 2 0 -0.30 2.10 14 -2 0 9.10 1.90 14 -2 0 10.50 4.80 -14 2 0 7.00 2.70 13 -2 0 1.00 1.30 13 -2 0 0.60 3.90 -13 2 0 1.00 2.00 12 -2 0 24.10 2.50 12 -2 0 25.80 4.40 -12 2 0 22.90 3.00 11 -2 0 4.10 3.10 11 -2 0 3.40 1.20 -11 2 0 1.90 1.80 -11 2 0 3.10 1.30 10 -2 0 0.30 1.00 10 -2 0 0.00 2.60 -10 2 0 0.20 0.90 -10 2 0 -0.10 1.70 9 -2 0 10.30 2.90 9 -2 0 8.30 1.40 -9 2 0 10.10 2.00 -9 2 0 9.40 1.50 8 -2 0 4.60 1.10 8 -2 0 5.20 2.20 -8 2 0 6.10 1.20 -8 2 0 7.80 1.70 7 -2 0 6.40 2.30 7 -2 0 6.20 1.20 -7 2 0 6.20 1.50 -7 2 0 7.50 1.10 6 -2 0 -0.40 1.80 6 -2 0 0.20 0.70 -6 2 0 1.00 1.10 -6 2 0 1.00 0.60 5 -2 0 15.90 2.40 5 -2 0 19.50 1.80 5 -2 0 18.70 1.60 -5 2 0 18.20 1.90 -5 2 0 19.60 1.20 4 -2 0 43.90 2.70 4 -2 0 41.20 3.60 -4 2 0 46.10 2.90 3 -2 0 9.60 1.90 3 -2 0 9.60 1.10 -3 2 0 12.30 1.30 2 -2 0 860.01 37.50 2 -2 0 836.02 38.40 2 -2 0 823.82 37.80 -2 2 0 845.62 37.50 -2 2 0 807.62 37.70 1 -2 0 296.07 13.60 1 -2 0 281.67 13.60 1 -2 0 299.27 14.30 -1 2 0 293.87 13.40 -1 2 0 291.17 13.60 0 -2 0 9999.00 439.76 0 -2 0 9913.31 441.56 0 2 0 9391.46 436.66 0 2 0 9672.73 438.36 -1 -2 0 284.67 14.30 -1 -2 0 320.37 13.50 -1 -2 0 295.07 14.30 1 2 0 298.37 13.50 1 2 0 290.77 13.90 -2 -2 0 830.72 37.70 -2 -2 0 811.22 37.40 2 2 0 808.02 37.00 -3 -2 0 12.90 1.60 -3 -2 0 12.00 2.20 3 2 0 14.70 1.40 -4 -2 0 48.50 2.30 -4 -2 0 52.19 3.20 -4 -2 0 43.80 4.10 -4 -2 0 49.20 2.40 4 2 0 47.80 2.80 -5 -2 0 19.70 3.00 -5 -2 0 21.40 1.40 5 2 0 17.00 1.50 5 2 0 21.40 1.70 -6 -2 0 1.00 0.70 -6 -2 0 -0.80 1.70 6 2 0 0.60 0.60 6 2 0 1.00 0.70 -7 -2 0 8.50 2.60 -7 -2 0 7.10 1.10 7 2 0 7.10 1.00 7 2 0 6.20 1.00 -8 -2 0 6.60 1.20 -8 -2 0 6.00 2.50 8 2 0 6.30 1.10 8 2 0 6.70 1.00 -9 -2 0 10.70 3.30 -9 -2 0 10.60 1.50 9 2 0 11.20 1.50 9 2 0 9.90 1.10 -10 -2 0 -0.70 2.30 -10 -2 0 -0.40 1.10 10 2 0 1.20 1.00 10 2 0 0.60 1.20 -11 -2 0 1.30 2.70 -11 -2 0 1.50 1.50 11 2 0 3.80 1.70 11 2 0 3.60 1.20 -12 -2 0 34.70 5.50 -12 -2 0 31.30 3.30 12 2 0 29.90 3.50 12 2 0 29.90 2.40 -13 -2 0 -0.80 1.60 -13 -2 0 1.00 3.50 13 2 0 0.10 1.20 13 2 0 -2.90 1.90 -14 -2 0 19.00 5.30 14 2 0 7.50 2.90 14 2 0 11.90 1.80 -15 -2 0 5.60 4.40 15 2 0 4.60 1.60 -16 -2 0 13.70 5.30 -17 -2 0 18.10 5.40 17 2 0 2.80 1.90 17 -3 0 2.40 2.00 -17 3 0 -3.80 2.70 16 -3 0 -0.90 6.50 16 -3 0 5.00 2.10 -16 3 0 -1.80 2.50 15 -3 0 0.60 5.60 15 -3 0 -2.20 1.40 -15 3 0 1.50 2.30 14 -3 0 3.50 5.10 14 -3 0 2.00 1.80 -14 3 0 1.00 2.40 13 -3 0 3.30 4.60 13 -3 0 1.10 1.50 -13 3 0 0.10 2.30 12 -3 0 6.40 1.90 12 -3 0 10.80 4.50 -12 3 0 9.60 2.50 11 -3 0 1.00 1.40 11 -3 0 0.10 3.70 -11 3 0 1.60 1.80 10 -3 0 -0.90 1.20 10 -3 0 -0.50 3.30 -10 3 0 -0.40 1.60 9 -3 0 -0.40 2.50 9 -3 0 -0.90 1.00 -9 3 0 1.90 1.60 8 -3 0 8.50 3.10 8 -3 0 6.80 1.40 -8 3 0 8.30 1.70 7 -3 0 2.90 1.20 7 -3 0 2.70 2.60 -7 3 0 3.40 1.40 6 -3 0 9.00 2.80 6 -3 0 9.90 1.50 -6 3 0 11.70 1.80 5 -3 0 0.00 0.90 5 -3 0 -1.10 1.90 -5 3 0 1.50 1.00 4 -3 0 85.39 5.00 4 -3 0 94.59 6.50 -4 3 0 93.89 5.10 3 -3 0 25.20 3.40 3 -3 0 21.80 2.10 -3 3 0 23.80 2.00 2 -3 0 131.49 6.80 2 -3 0 138.09 7.90 2 -3 0 136.39 6.50 -2 3 0 128.59 6.60 1 -3 0 14.60 1.60 1 -3 0 13.70 2.30 -1 3 0 15.60 1.40 -1 3 0 12.40 1.40 0 -3 0 0.30 1.00 0 -3 0 -0.60 1.40 0 3 0 0.40 0.50 0 3 0 0.40 0.60 -1 -3 0 14.70 2.10 -1 -3 0 14.00 2.10 1 3 0 13.30 1.40 1 3 0 15.10 1.10 -2 -3 0 133.49 7.60 -2 -3 0 134.89 7.50 2 3 0 130.89 6.70 -3 -3 0 26.10 2.70 -3 -3 0 21.80 3.00 3 3 0 22.30 1.90 -4 -3 0 100.59 5.60 -4 -3 0 90.89 6.50 4 3 0 89.49 5.00 -5 -3 0 0.50 1.90 -5 -3 0 0.90 1.10 5 3 0 0.50 0.90 -6 -3 0 11.80 0.70 -6 -3 0 11.90 0.90 -6 -3 0 9.70 2.80 -6 -3 0 12.70 1.90 6 3 0 11.00 1.40 -7 -3 0 2.60 2.30 -7 -3 0 3.00 0.70 7 3 0 4.40 1.10 7 3 0 2.80 1.00 -8 -3 0 7.10 1.00 -8 -3 0 8.70 3.10 8 3 0 10.20 1.50 8 3 0 8.80 1.40 -9 -3 0 -0.10 0.80 -9 -3 0 0.90 2.60 9 3 0 -0.10 0.90 9 3 0 0.00 1.20 -10 -3 0 0.10 2.80 -10 -3 0 0.60 1.10 10 3 0 1.40 1.30 10 3 0 1.10 1.10 -11 -3 0 2.50 3.50 11 3 0 1.40 1.30 11 3 0 2.60 1.70 -12 -3 0 8.40 4.10 12 3 0 10.00 2.30 12 3 0 7.40 1.40 -13 -3 0 0.30 3.70 13 3 0 -3.20 2.30 13 3 0 0.70 1.20 -14 -3 0 4.80 4.40 14 3 0 -2.30 3.00 14 3 0 -0.10 1.50 -15 -3 0 6.90 5.30 15 3 0 -1.10 1.60 -16 -3 0 10.70 5.60 -17 -3 0 16.70 6.50 17 3 0 1.50 1.90 16 -4 0 6.70 2.50 16 -4 0 14.90 7.70 -16 4 0 4.30 2.90 15 -4 0 5.20 2.20 15 -4 0 12.70 6.70 -15 4 0 -1.70 2.90 14 -4 0 18.50 6.60 14 -4 0 6.80 2.40 -14 4 0 6.00 3.20 13 -4 0 1.50 2.00 13 -4 0 3.90 5.40 -13 4 0 0.60 2.70 12 -4 0 12.10 5.20 12 -4 0 4.60 1.80 -12 4 0 1.70 2.60 11 -4 0 1.60 1.60 11 -4 0 1.80 4.50 -11 4 0 0.50 2.20 10 -4 0 -0.10 3.30 10 -4 0 0.20 1.60 -10 4 0 -1.80 2.10 9 -4 0 5.00 1.60 9 -4 0 1.80 3.70 -9 4 0 3.60 2.10 8 -4 0 3.30 3.40 8 -4 0 3.50 1.70 -8 4 0 3.60 2.00 7 -4 0 7.70 3.30 7 -4 0 6.30 1.60 -7 4 0 6.60 1.80 6 -4 0 18.80 2.40 6 -4 0 15.50 3.70 -6 4 0 16.40 2.10 5 -4 0 23.70 2.50 5 -4 0 20.60 3.70 -5 4 0 22.70 2.40 4 -4 0 29.90 4.20 4 -4 0 33.50 2.90 -4 4 0 34.60 2.60 3 -4 0 35.20 2.10 3 -4 0 34.30 3.10 3 -4 0 29.10 4.00 -3 4 0 34.80 2.60 2 -4 0 194.88 9.40 2 -4 0 188.38 10.80 -2 4 0 184.88 9.60 -2 4 0 192.58 9.30 1 -4 0 6.40 1.50 1 -4 0 5.50 2.10 -1 4 0 6.00 1.20 -1 4 0 6.90 1.10 0 -4 0 853.81 39.30 0 -4 0 866.41 40.10 0 4 0 822.52 39.00 0 4 0 849.32 38.40 -1 -4 0 6.50 2.20 -1 -4 0 7.20 1.90 1 4 0 5.90 1.20 1 4 0 6.20 0.80 -2 -4 0 191.48 10.80 -2 -4 0 199.08 10.90 2 4 0 206.68 9.00 2 4 0 201.08 9.00 2 4 0 188.68 9.90 -3 -4 0 36.00 3.70 -3 -4 0 34.50 3.90 3 4 0 34.60 2.70 -4 -4 0 37.70 4.30 -4 -4 0 35.30 3.40 4 4 0 31.50 2.70 -5 -4 0 27.80 4.30 -5 -4 0 28.10 3.30 5 4 0 26.40 2.50 -6 -4 0 18.50 2.70 -6 -4 0 17.20 3.60 6 4 0 15.10 1.90 -7 -4 0 6.00 3.00 -7 -4 0 9.80 2.30 7 4 0 10.50 1.90 -8 -4 0 0.50 2.70 8 4 0 3.30 1.40 8 4 0 4.50 1.50 -9 -4 0 3.20 3.20 9 4 0 3.10 1.30 9 4 0 2.20 1.40 -10 -4 0 1.00 3.40 10 4 0 -0.40 1.50 10 4 0 0.30 1.50 -11 -4 0 2.80 3.90 11 4 0 -0.10 1.50 11 4 0 1.00 1.80 -12 -4 0 11.80 4.60 12 4 0 7.50 2.50 12 4 0 7.40 1.80 -13 -4 0 6.30 4.70 13 4 0 0.90 2.80 13 4 0 3.30 1.70 -14 -4 0 20.00 6.30 14 4 0 7.20 2.00 14 4 0 4.20 3.70 -15 -4 0 17.50 7.10 15 4 0 -0.10 1.80 -16 -4 0 30.70 8.20 15 -5 0 0.40 2.30 15 -5 0 20.40 7.40 -15 5 0 0.90 3.60 14 -5 0 2.30 2.30 14 -5 0 20.90 7.20 -14 5 0 1.10 3.60 13 -5 0 9.60 5.70 13 -5 0 1.00 2.30 -13 5 0 -6.50 3.80 12 -5 0 10.30 6.10 12 -5 0 0.10 2.10 -12 5 0 -3.20 3.00 11 -5 0 -0.90 5.20 11 -5 0 -1.10 2.10 -11 5 0 3.00 3.10 10 -5 0 -0.90 2.00 10 -5 0 2.90 5.00 -10 5 0 -1.50 2.50 9 -5 0 0.10 4.20 9 -5 0 -1.40 1.90 -9 5 0 -0.30 2.30 8 -5 0 -0.50 1.70 8 -5 0 -0.80 3.40 -8 5 0 -0.90 2.00 7 -5 0 -2.00 1.50 7 -5 0 4.80 3.40 -7 5 0 -0.80 1.70 6 -5 0 6.80 3.70 6 -5 0 5.90 1.90 -6 5 0 7.90 2.10 5 -5 0 0.80 1.60 5 -5 0 2.10 3.10 -5 5 0 2.10 1.40 4 -5 0 0.40 2.50 -4 5 0 2.20 1.00 -4 5 0 4.20 1.50 3 -5 0 0.20 0.70 3 -5 0 -2.00 2.10 -3 5 0 1.10 1.10 -3 5 0 -0.20 0.70 2 -5 0 0.50 2.40 2 -5 0 0.80 0.90 -2 5 0 0.40 0.80 -2 5 0 -0.30 1.00 1 -5 0 0.20 1.00 1 -5 0 -0.90 2.10 -1 5 0 -0.80 0.80 -1 5 0 -0.60 0.60 0 -5 0 0.70 1.30 0 -5 0 -1.30 1.90 0 5 0 0.10 0.70 0 5 0 0.00 0.70 -1 -5 0 0.00 1.50 -1 -5 0 0.20 1.80 1 5 0 -0.90 0.70 1 5 0 -0.20 0.60 -2 -5 0 1.30 1.80 -2 -5 0 1.30 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9.50 -2 8 0 18.60 3.20 1 -8 0 12.80 7.00 -1 8 0 8.00 2.30 0 -8 0 5.00 7.00 0 8 0 0.90 1.70 -1 -8 0 13.80 6.80 1 8 0 4.50 2.30 -2 -8 0 30.60 6.20 -2 -8 0 44.50 9.50 2 8 0 17.40 3.40 -3 -8 0 5.30 2.80 -3 -8 0 -0.60 5.70 3 8 0 -0.50 2.20 -4 -8 0 -1.40 6.60 -4 -8 0 3.90 3.00 4 8 0 -1.00 2.00 -5 -8 0 1.10 6.00 -5 -8 0 5.80 3.20 5 8 0 0.10 2.60 -6 -8 0 0.90 6.80 -6 -8 0 10.10 4.40 6 8 0 -0.90 2.40 -7 -8 0 11.80 4.90 -7 -8 0 0.90 7.00 7 8 0 -1.20 2.80 -8 -8 0 12.00 5.40 -8 -8 0 -0.40 7.10 8 8 0 2.90 2.60 -9 -8 0 14.60 6.00 -9 -8 0 -4.40 7.60 9 8 0 -1.40 2.60 -10 -8 0 13.10 5.90 7 -9 0 11.60 10.30 6 -9 0 15.60 9.10 5 -9 0 18.20 10.90 4 -9 0 16.30 10.10 3 -9 0 5.30 9.70 -3 9 0 -1.30 1.80 2 -9 0 5.40 8.60 -2 9 0 -0.70 1.90 1 -9 0 8.50 9.90 -1 9 0 1.10 1.90 0 -9 0 7.90 8.70 0 9 0 -2.00 2.10 -1 -9 0 4.50 9.50 1 9 0 -0.20 2.10 -2 -9 0 -3.10 8.80 2 9 0 0.40 2.60 -3 -9 0 9.60 9.50 3 9 0 1.10 2.40 -4 -9 0 4.50 8.00 4 9 0 -0.70 2.80 -5 -9 0 -2.50 8.60 -5 -9 0 6.80 3.90 5 9 0 -1.60 2.70 -6 -9 0 11.70 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3 5.40 3.30 2 -6 3 9.60 3.10 -3 6 -3 42.70 3.60 -3 6 -3 49.99 3.70 3 -6 3 60.99 7.10 -4 6 -3 15.70 2.30 -4 6 -3 14.70 2.20 4 -6 3 10.80 4.20 -5 6 -3 6.50 2.20 -5 6 -3 2.10 1.10 5 -6 3 4.00 3.90 -6 6 -3 6.70 2.60 -6 6 -3 5.00 1.30 6 -6 3 4.20 4.30 -7 6 -3 2.20 1.20 -7 6 -3 7.30 2.70 7 -6 3 2.90 4.60 -8 6 -3 2.60 1.10 -8 6 -3 2.20 3.10 8 -6 3 2.90 5.80 -9 6 -3 -0.60 3.70 9 -6 3 4.90 5.70 9 -6 3 0.40 2.20 -10 6 -3 2.70 3.90 10 -6 3 2.20 6.00 10 -6 3 -0.60 2.20 -11 6 -3 -1.50 4.20 11 -6 3 16.20 7.90 11 -6 3 2.50 2.40 -12 6 -3 -3.10 5.30 12 -6 3 7.30 7.80 12 -6 3 0.20 2.60 -13 6 -3 -4.50 5.00 13 -6 3 9.60 7.10 13 -6 3 -1.80 2.50 -14 6 -3 5.60 6.10 14 -6 3 13.90 8.20 14 -6 3 2.80 2.80 15 5 -3 0.90 2.30 -15 -5 3 20.90 8.10 -14 -5 3 12.30 6.50 13 5 -3 1.30 2.00 13 5 -3 -6.20 2.30 -13 -5 3 5.50 5.20 12 5 -3 0.80 2.20 12 5 -3 -1.10 1.90 -12 -5 3 3.50 5.10 11 5 -3 -1.30 1.90 11 5 -3 0.10 1.90 -11 -5 3 0.50 3.70 10 5 -3 0.30 1.60 10 5 -3 0.80 1.70 -10 -5 3 1.90 3.70 9 5 -3 1.10 1.70 9 5 -3 1.30 1.10 -9 -5 3 4.60 3.80 8 5 -3 0.50 1.60 -8 -5 3 -0.40 2.20 -8 -5 3 -1.60 3.00 7 5 -3 1.20 1.60 -7 -5 3 1.00 2.20 -7 -5 3 -0.60 3.40 6 5 -3 63.99 4.40 -6 -5 3 61.19 5.50 -6 -5 3 61.69 6.60 5 5 -3 1.80 1.50 -5 -5 3 -0.30 2.00 -5 -5 3 0.20 2.60 4 5 -3 1.40 1.30 -4 -5 3 2.50 2.20 -4 -5 3 -0.30 2.30 3 5 -3 52.19 3.80 3 5 -3 54.79 2.60 -3 -5 3 51.79 5.40 -3 -5 3 55.09 5.30 2 5 -3 5.50 0.70 2 5 -3 4.70 1.30 -2 -5 3 6.70 2.50 -2 -5 3 3.20 2.30 1 5 -3 7.80 1.00 1 5 -3 11.00 1.80 -1 -5 3 10.00 2.60 -1 -5 3 11.10 3.00 0 5 -3 9.90 1.70 0 5 -3 10.50 1.20 0 -5 3 10.20 2.40 0 -5 3 8.70 2.90 -1 5 -3 0.30 0.80 -1 5 -3 0.40 0.90 1 -5 3 0.30 1.40 1 -5 3 -0.10 2.20 -2 5 -3 24.00 2.30 -2 5 -3 21.80 2.30 2 -5 3 27.60 2.60 2 -5 3 23.10 3.90 -3 5 -3 52.79 3.60 -3 5 -3 46.70 3.50 3 -5 3 54.99 3.40 3 -5 3 47.90 5.60 -4 5 -3 0.60 0.70 -4 5 -3 -1.90 1.00 4 -5 3 -2.80 2.40 -5 5 -3 17.20 1.90 -5 5 -3 20.00 2.50 5 -5 3 20.20 4.10 -6 5 -3 14.30 2.50 6 -5 3 13.40 2.40 6 -5 3 14.00 3.90 -7 5 -3 4.60 2.30 7 -5 3 0.50 2.00 7 -5 3 0.70 3.40 -8 5 -3 41.90 4.40 8 -5 3 37.20 6.40 8 -5 3 34.50 3.60 -9 5 -3 2.40 2.40 9 -5 3 0.80 2.00 9 -5 3 -1.60 4.50 -10 5 -3 2.00 2.90 10 -5 3 8.50 5.50 10 -5 3 -2.10 2.00 -11 5 -3 -0.10 2.90 11 -5 3 6.70 6.10 11 -5 3 -0.80 2.00 -12 5 -3 -3.00 3.60 12 -5 3 2.50 2.20 12 -5 3 11.20 6.80 -13 5 -3 2.30 3.90 13 -5 3 17.90 7.50 13 -5 3 -0.80 2.10 -14 5 -3 2.00 4.10 14 -5 3 9.00 7.50 14 -5 3 -2.20 2.20 -15 5 -3 4.10 3.60 15 -5 3 14.80 8.20 15 -5 3 -0.10 2.30 16 4 -3 -0.50 1.90 -16 -4 3 13.10 6.60 -15 -4 3 14.00 6.50 -14 -4 3 10.40 6.20 13 4 -3 6.80 1.90 13 4 -3 1.70 2.40 -13 -4 3 10.20 5.60 12 4 -3 3.90 1.70 12 4 -3 -0.40 1.80 -12 -4 3 2.10 4.60 11 4 -3 1.70 1.60 11 4 -3 -0.90 1.50 -11 -4 3 0.80 3.90 10 4 -3 11.40 2.00 10 4 -3 13.30 2.10 -10 -4 3 14.40 4.50 9 4 -3 12.30 1.90 9 4 -3 13.20 2.00 -9 -4 3 10.50 4.10 8 4 -3 2.20 1.50 8 4 -3 2.10 0.90 -8 -4 3 -1.40 3.20 7 4 -3 8.90 1.80 -7 -4 3 9.50 3.60 -7 -4 3 8.10 2.00 6 4 -3 19.00 2.20 -6 -4 3 16.70 2.50 -6 -4 3 20.60 4.10 5 4 -3 9.20 1.70 -5 -4 3 7.90 2.90 -5 -4 3 9.40 2.10 4 4 -3 9.30 1.60 -4 -4 3 8.90 2.80 -4 -4 3 11.20 2.10 3 4 -3 2.70 1.20 3 4 -3 2.60 0.40 -3 -4 3 2.40 2.30 -3 -4 3 1.80 1.60 -3 -4 3 2.00 0.50 2 4 -3 20.50 1.30 2 4 -3 20.40 2.00 -2 -4 3 16.70 2.80 -2 -4 3 19.60 3.10 1 4 -3 3.60 1.00 1 4 -3 4.20 0.70 -1 -4 3 5.00 2.20 -1 -4 3 3.90 2.10 0 4 -3 12.80 1.60 0 4 -3 14.40 1.50 0 -4 3 17.60 3.00 0 -4 3 18.50 2.70 -1 4 -3 89.29 5.50 -1 4 -3 99.49 5.20 1 -4 3 105.99 6.00 1 -4 3 109.39 7.20 -2 4 -3 28.80 2.20 -2 4 -3 26.00 2.20 2 -4 3 24.40 3.70 2 -4 3 26.70 2.40 -3 4 -3 37.90 2.80 -3 4 -3 43.60 3.00 3 -4 3 41.30 2.70 3 -4 3 36.00 4.50 -4 4 -3 13.90 1.90 4 -4 3 14.50 2.00 4 -4 3 16.90 3.40 -5 4 -3 2.90 1.30 5 -4 3 0.90 2.40 5 -4 3 2.50 1.50 -6 4 -3 8.00 1.80 6 -4 3 9.10 1.90 6 -4 3 13.40 3.50 -7 4 -3 17.70 2.60 7 -4 3 17.80 4.10 7 -4 3 16.60 2.40 -8 4 -3 3.90 2.10 8 -4 3 4.40 3.30 8 -4 3 6.00 1.70 -9 4 -3 1.50 1.90 9 -4 3 0.30 1.40 9 -4 3 3.00 3.90 -10 4 -3 1.00 2.40 10 -4 3 1.90 1.80 10 -4 3 4.60 3.90 -11 4 -3 6.30 2.50 11 -4 3 3.90 4.40 11 -4 3 6.10 2.00 -12 4 -3 -1.20 2.20 12 -4 3 -0.60 1.70 12 -4 3 -0.50 5.40 -13 4 -3 1.90 2.50 13 -4 3 5.90 5.50 13 -4 3 4.50 2.10 -14 4 -3 4.80 2.90 14 -4 3 11.80 7.20 14 -4 3 4.00 2.10 -15 4 -3 -0.10 2.50 15 -4 3 1.20 2.10 15 -4 3 3.10 7.40 -16 4 -3 2.30 2.60 16 -4 3 10.60 8.00 -17 -3 3 26.80 7.50 -16 -3 3 12.80 6.10 15 3 -3 0.60 1.80 -15 -3 3 14.80 6.70 14 3 -3 -4.40 2.30 14 3 -3 2.30 1.70 -14 -3 3 3.50 5.30 13 3 -3 -1.30 2.00 13 3 -3 -1.20 1.50 -13 -3 3 3.10 4.00 12 3 -3 0.80 1.60 12 3 -3 4.10 1.50 -12 -3 3 6.40 4.70 11 3 -3 0.40 1.30 11 3 -3 1.10 1.20 -11 -3 3 -1.40 3.20 10 3 -3 -0.40 1.00 10 3 -3 0.10 1.10 -10 -3 3 -0.70 3.00 -10 -3 3 -0.10 1.10 9 3 -3 21.70 2.10 9 3 -3 19.50 2.00 -9 -3 3 16.50 1.70 -9 -3 3 17.30 4.30 8 3 -3 2.10 1.10 8 3 -3 1.90 0.90 -8 -3 3 0.20 0.80 -8 -3 3 0.10 2.70 7 3 -3 2.60 0.80 7 3 -3 1.80 1.10 -7 -3 3 2.80 0.70 -7 -3 3 1.50 2.80 6 3 -3 30.30 2.50 -6 -3 3 26.00 4.10 -6 -3 3 32.00 1.90 -6 -3 3 34.60 2.90 5 3 -3 40.50 2.70 -5 -3 3 33.50 4.40 -5 -3 3 38.40 2.00 -5 -3 3 38.50 3.10 4 3 -3 11.30 0.80 4 3 -3 12.10 1.50 -4 -3 3 12.60 1.90 -4 -3 3 10.60 0.70 -4 -3 3 9.70 3.20 3 3 -3 56.49 2.60 3 3 -3 50.89 3.20 -3 -3 3 52.19 3.90 -3 -3 3 51.99 2.60 -3 -3 3 52.49 4.70 2 3 -3 23.30 1.90 2 3 -3 26.90 1.40 -2 -3 3 22.00 2.80 -2 -3 3 24.10 3.40 1 3 -3 1.90 0.70 1 3 -3 1.20 0.50 -1 -3 3 1.20 1.80 -1 -3 3 1.40 1.50 0 3 -3 2.60 0.80 0 3 -3 2.40 0.70 0 -3 3 0.20 1.60 0 -3 3 1.80 1.60 -1 3 -3 22.10 1.80 -1 3 -3 21.30 1.80 1 -3 3 23.50 3.10 1 -3 3 20.30 2.60 -2 3 -3 33.70 2.40 -2 3 -3 33.30 2.30 2 -3 3 36.60 3.80 2 -3 3 34.00 2.70 -3 3 -3 256.17 12.40 3 -3 3 270.17 13.70 3 -3 3 264.07 12.20 3 -3 3 248.08 11.90 3 -3 3 261.67 12.50 -4 3 -3 9.30 1.50 4 -3 3 9.50 1.50 4 -3 3 10.00 2.70 4 -3 3 9.40 0.80 4 -3 3 8.90 1.10 -5 3 -3 0.80 1.10 5 -3 3 0.00 1.00 5 -3 3 -0.60 2.00 -6 3 -3 6.80 1.50 6 -3 3 7.40 1.40 6 -3 3 7.00 2.70 -7 3 -3 2.10 1.60 7 -3 3 2.70 2.50 7 -3 3 1.30 1.10 7 -3 3 2.90 0.60 -8 3 -3 49.30 3.80 8 -3 3 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5.20 4.70 -6 -7 4 6.10 3.70 5 7 -4 9.10 2.50 -5 -7 4 8.90 3.90 -5 -7 4 13.40 5.20 4 7 -4 3.80 2.10 -4 -7 4 5.60 4.60 -4 -7 4 11.10 3.80 3 7 -4 9.40 2.50 -3 -7 4 15.60 3.90 -3 -7 4 18.90 5.60 2 7 -4 0.90 1.70 -2 -7 4 3.30 2.60 -2 -7 4 0.10 3.90 1 7 -4 1.00 1.50 -1 -7 4 2.90 4.40 -1 -7 4 5.50 2.50 0 7 -4 8.00 2.10 0 -7 4 10.70 3.70 0 -7 4 11.00 4.80 -1 7 -4 2.60 1.40 -1 7 -4 -0.90 1.80 1 -7 4 1.00 4.20 -2 7 -4 2.00 1.30 -2 7 -4 1.70 1.30 2 -7 4 2.40 5.20 -3 7 -4 1.00 1.20 -3 7 -4 4.10 1.60 3 -7 4 5.90 5.70 -4 7 -4 1.50 1.20 -4 7 -4 -0.30 1.70 4 -7 4 5.50 5.30 -5 7 -4 3.30 1.30 -5 7 -4 6.30 2.40 5 -7 4 8.10 6.20 -6 7 -4 0.10 0.90 -6 7 -4 -1.20 2.70 6 -7 4 2.20 5.80 -7 7 -4 1.00 1.10 -7 7 -4 1.20 3.30 7 -7 4 2.30 7.50 -8 7 -4 -2.90 3.90 -8 7 -4 2.00 1.10 8 -7 4 5.60 8.00 -9 7 -4 -5.20 4.80 -9 7 -4 -0.30 0.70 9 -7 4 4.10 8.20 -10 7 -4 5.60 5.60 -10 7 -4 3.10 1.20 10 -7 4 15.20 9.20 -11 7 -4 4.90 1.10 -11 7 -4 -5.90 5.00 11 -7 4 7.60 8.90 -12 7 -4 0.40 6.30 12 -7 4 20.80 9.30 14 6 -4 -1.10 2.40 -14 -6 4 18.30 7.80 13 6 -4 1.90 2.10 -13 -6 4 16.40 6.70 12 6 -4 7.40 2.80 12 6 -4 4.00 2.50 -12 -6 4 8.70 5.80 11 6 -4 2.80 2.10 11 6 -4 5.60 2.30 -11 -6 4 6.30 4.90 10 6 -4 2.50 2.10 -10 -6 4 5.60 4.80 9 6 -4 -1.00 2.00 -9 -6 4 4.90 4.50 -9 -6 4 -0.60 3.10 8 6 -4 1.10 2.00 -8 -6 4 2.20 4.30 -8 -6 4 0.00 2.90 7 6 -4 33.60 3.80 -7 -6 4 37.70 5.10 -7 -6 4 50.49 7.80 6 6 -4 -0.20 1.80 -6 -6 4 1.80 3.00 -6 -6 4 3.10 3.80 5 6 -4 10.70 2.40 -5 -6 4 8.60 3.70 -5 -6 4 8.50 3.30 -4 -6 4 22.60 4.40 -4 -6 4 22.00 4.70 3 6 -4 10.60 2.10 -3 -6 4 16.70 3.70 -3 -6 4 17.50 3.80 2 6 -4 1.40 1.40 -2 -6 4 -0.90 2.40 -2 -6 4 0.10 2.20 1 6 -4 -0.50 1.20 1 6 -4 0.00 0.80 -1 -6 4 0.00 2.20 -1 -6 4 -1.40 2.80 0 6 -4 3.00 1.40 0 6 -4 3.70 1.10 0 -6 4 5.60 3.20 0 -6 4 4.70 2.20 -1 6 -4 1.50 1.10 -1 6 -4 0.30 1.10 1 -6 4 1.80 1.70 1 -6 4 0.00 3.20 -2 6 -4 16.50 2.30 -2 6 -4 21.20 2.10 2 -6 4 15.10 4.10 -3 6 -4 5.50 1.50 -3 6 -4 7.60 1.70 3 -6 4 5.90 3.60 -4 6 -4 14.30 2.20 -4 6 -4 17.00 2.40 4 -6 4 14.80 4.50 -5 6 -4 -1.10 1.80 -5 6 -4 0.20 0.80 5 -6 4 0.30 3.80 -6 6 -4 4.30 2.40 -6 6 -4 4.30 1.20 6 -6 4 3.90 4.90 -7 6 -4 1.40 2.40 -7 6 -4 1.10 1.00 7 -6 4 1.50 5.20 -8 6 -4 0.20 3.30 -8 6 -4 1.40 0.80 8 -6 4 0.30 5.20 -9 6 -4 0.70 3.40 -9 6 -4 0.90 0.90 9 -6 4 2.20 6.50 -10 6 -4 5.60 4.60 10 -6 4 -3.90 2.40 10 -6 4 -3.20 7.00 -11 6 -4 0.50 4.30 11 -6 4 -1.00 2.20 11 -6 4 17.90 8.10 -12 6 -4 6.00 4.90 12 -6 4 11.30 8.50 12 -6 4 -0.90 2.60 -13 6 -4 0.40 5.80 13 -6 4 -0.60 2.60 13 -6 4 11.80 8.30 -14 6 -4 1.30 6.20 14 -6 4 1.50 2.70 14 -6 4 22.20 9.00 16 5 -4 -3.70 2.50 15 5 -4 -0.50 2.30 -15 -5 4 9.00 6.60 14 5 -4 2.70 2.10 -14 -5 4 3.80 5.80 13 5 -4 0.10 2.00 -13 -5 4 7.10 6.00 12 5 -4 -2.30 1.90 12 5 -4 1.10 1.80 -12 -5 4 3.20 5.20 11 5 -4 -0.30 1.70 11 5 -4 -0.20 1.70 -11 -5 4 3.30 4.20 10 5 -4 2.80 1.80 10 5 -4 2.60 1.60 -10 -5 4 6.00 4.70 9 5 -4 19.00 2.40 9 5 -4 11.90 2.20 -9 -5 4 13.90 5.10 8 5 -4 1.50 1.70 -8 -5 4 -1.20 3.30 -8 -5 4 1.10 2.20 7 5 -4 2.70 1.80 -7 -5 4 1.40 3.20 -7 -5 4 3.20 2.20 6 5 -4 7.70 1.90 -6 -5 4 5.80 2.40 -6 -5 4 7.40 4.00 5 5 -4 90.19 5.60 -5 -5 4 89.49 6.60 -5 -5 4 86.89 7.50 4 5 -4 2.00 1.40 -4 -5 4 -1.20 2.60 -4 -5 4 -0.80 1.80 3 5 -4 3.10 0.50 3 5 -4 3.30 1.40 -3 -5 4 2.80 2.40 -3 -5 4 4.00 2.30 2 5 -4 0.40 0.50 2 5 -4 1.70 1.20 -2 -5 4 0.00 2.00 -2 -5 4 -1.30 2.00 1 5 -4 15.80 1.50 1 5 -4 12.20 1.80 -1 -5 4 16.70 3.40 -1 -5 4 13.30 2.90 0 5 -4 13.50 1.80 0 5 -4 12.90 1.40 0 -5 4 17.60 2.80 0 -5 4 13.40 3.10 -1 5 -4 1.00 0.90 -1 5 -4 0.70 0.90 1 -5 4 1.30 1.60 1 -5 4 0.60 2.30 -2 5 -4 14.90 1.90 -2 5 -4 12.00 1.70 2 -5 4 17.40 2.40 2 -5 4 15.00 3.50 -3 5 -4 57.19 3.80 -3 5 -4 47.60 3.70 3 -5 4 58.69 3.70 3 -5 4 51.59 6.30 -4 5 -4 0.20 0.70 -4 5 -4 0.30 1.30 4 -5 4 -1.90 2.80 -5 5 -4 7.90 1.90 -5 5 -4 6.20 1.30 5 -5 4 6.00 3.30 -6 5 -4 -1.40 1.70 -6 5 -4 1.20 0.80 6 -5 4 -1.00 3.00 -7 5 -4 -0.10 1.80 7 -5 4 1.50 3.50 7 -5 4 -0.90 1.80 -8 5 -4 7.30 2.70 8 -5 4 6.60 4.70 8 -5 4 7.40 2.30 -9 5 -4 3.40 2.80 9 -5 4 0.30 1.80 9 -5 4 -2.10 4.60 -10 5 -4 -1.40 2.90 10 -5 4 1.90 1.90 10 -5 4 1.90 5.70 -11 5 -4 0.60 3.30 11 -5 4 1.00 2.20 11 -5 4 6.10 6.30 -12 5 -4 -0.80 3.70 12 -5 4 2.60 7.00 12 -5 4 1.70 2.20 -13 5 -4 1.10 3.90 13 -5 4 10.20 7.50 13 -5 4 -1.40 2.10 -14 5 -4 2.80 4.00 14 -5 4 11.20 8.00 14 -5 4 2.50 2.40 -15 5 -4 -1.10 3.80 15 -5 4 13.00 8.40 16 4 -4 0.40 2.20 -16 -4 4 15.20 7.60 -15 -4 4 8.80 6.20 -14 -4 4 12.50 6.60 13 4 -4 3.30 2.30 13 4 -4 6.80 2.10 -13 -4 4 11.40 6.00 12 4 -4 4.10 1.60 12 4 -4 2.30 1.80 -12 -4 4 3.40 4.30 11 4 -4 1.40 1.40 11 4 -4 -0.70 1.30 -11 -4 4 0.10 3.60 10 4 -4 -0.20 1.20 10 4 -4 0.60 1.40 -10 -4 4 -1.10 3.40 9 4 -4 0.10 1.60 9 4 -4 0.40 1.10 -9 -4 4 -1.00 3.20 8 4 -4 5.00 1.60 -8 -4 4 4.50 3.50 7 4 -4 93.99 5.50 -7 -4 4 94.49 8.30 -7 -4 4 104.99 6.30 6 4 -4 32.20 2.90 -6 -4 4 32.60 5.00 -6 -4 4 33.30 3.50 5 4 -4 34.70 2.90 -5 -4 4 35.70 1.70 -5 -4 4 29.90 4.50 -5 -4 4 32.30 1.70 -5 -4 4 37.60 3.60 4 4 -4 38.70 3.00 4 4 -4 36.70 1.90 -4 -4 4 36.20 2.20 -4 -4 4 43.20 3.80 -4 -4 4 38.70 5.00 3 4 -4 49.60 2.40 3 4 -4 45.40 3.20 -3 -4 4 49.90 4.30 -3 -4 4 47.20 5.10 2 4 -4 6.40 0.70 2 4 -4 5.90 1.20 -2 -4 4 7.90 2.60 -2 -4 4 3.70 1.90 1 4 -4 3.20 1.00 1 4 -4 2.90 0.70 -1 -4 4 3.40 2.20 -1 -4 4 2.70 1.90 0 4 -4 24.90 2.10 0 4 -4 25.50 1.90 0 -4 4 26.00 3.30 0 -4 4 22.80 3.50 -1 4 -4 43.60 2.90 -1 4 -4 43.00 2.70 1 -4 4 42.70 3.60 1 -4 4 41.40 4.80 -2 4 -4 34.40 2.60 -2 4 -4 39.30 2.70 2 -4 4 39.80 3.10 2 -4 4 35.40 4.30 -3 4 -4 10.00 1.40 -3 4 -4 12.80 1.60 3 -4 4 10.80 2.90 3 -4 4 14.20 1.80 -4 4 -4 106.19 6.00 -4 4 -4 105.49 6.00 4 -4 4 116.39 5.50 4 -4 4 106.69 7.90 -5 4 -4 3.60 1.40 5 -4 4 2.80 2.50 5 -4 4 1.70 1.30 -6 4 -4 2.40 1.40 6 -4 4 2.10 1.30 6 -4 4 0.00 2.60 -7 4 -4 19.50 2.50 7 -4 4 15.50 2.30 7 -4 4 17.30 3.80 -8 4 -4 1.50 1.70 8 -4 4 -0.70 1.50 8 -4 4 -1.50 3.00 -9 4 -4 4.00 2.20 9 -4 4 -1.30 3.40 9 -4 4 0.00 1.40 -10 4 -4 0.90 2.20 10 -4 4 4.20 4.50 10 -4 4 -0.50 1.50 -11 4 -4 -1.20 2.10 11 -4 4 -1.30 4.80 11 -4 4 1.70 1.80 -12 4 -4 0.00 2.50 12 -4 4 1.30 1.90 12 -4 4 0.70 5.90 -13 4 -4 -3.10 2.20 13 -4 4 1.30 1.90 13 -4 4 2.70 6.30 -14 4 -4 -1.80 2.60 14 -4 4 2.10 2.00 14 -4 4 11.70 7.30 -15 4 -4 -4.40 2.10 15 -4 4 12.20 7.90 -16 4 -4 0.90 2.90 16 -4 4 8.20 8.40 -17 -3 4 12.70 6.10 -16 -3 4 16.40 6.50 15 3 -4 2.20 1.90 -15 -3 4 9.50 6.30 14 3 -4 0.20 1.70 -14 -3 4 4.70 5.50 13 3 -4 -0.70 1.90 13 3 -4 3.10 1.70 -13 -3 4 7.30 5.10 12 3 -4 28.30 2.70 12 3 -4 22.00 2.80 -12 -3 4 29.20 6.00 11 3 -4 0.70 1.30 11 3 -4 1.40 1.20 -11 -3 4 -0.90 3.30 10 3 -4 2.00 1.10 10 3 -4 2.50 1.30 -10 -3 4 -0.10 3.80 -10 -3 4 0.90 1.20 9 3 -4 6.60 1.30 9 3 -4 5.60 1.20 -9 -3 4 2.50 3.20 -9 -3 4 6.40 1.20 8 3 -4 0.60 0.80 8 3 -4 2.10 1.20 -8 -3 4 1.50 2.80 -8 -3 4 1.20 0.80 7 3 -4 9.50 1.40 7 3 -4 8.30 1.20 -7 -3 4 9.00 3.30 -7 -3 4 10.40 1.10 6 3 -4 66.59 3.90 -6 -3 4 66.29 4.30 -6 -3 4 66.99 3.40 -6 -3 4 60.59 5.90 5 3 -4 94.99 5.20 -5 -3 4 102.79 4.70 -5 -3 4 93.99 5.60 -5 -3 4 92.49 7.10 4 3 -4 71.09 4.10 4 3 -4 71.89 3.40 -4 -3 4 66.89 5.80 -4 -3 4 71.29 4.60 3 3 -4 109.49 5.00 3 3 -4 104.99 5.60 -3 -3 4 105.79 6.30 -3 -3 4 108.89 7.40 2 3 -4 45.00 2.90 2 3 -4 48.60 2.40 -2 -3 4 45.60 4.30 -2 -3 4 46.50 3.80 1 3 -4 25.70 2.00 1 3 -4 26.70 1.70 -1 -3 4 26.40 3.50 -1 -3 4 28.70 3.20 0 3 -4 17.50 1.60 0 3 -4 20.30 1.60 0 -3 4 20.00 2.80 0 -3 4 19.50 2.80 -1 3 -4 6.20 1.00 -1 3 -4 3.90 0.90 1 -3 4 6.10 1.90 1 -3 4 4.30 2.10 -2 3 -4 117.89 6.00 -2 3 -4 116.59 6.10 2 -3 4 120.59 6.40 2 -3 4 119.19 7.30 -3 3 -4 181.28 8.60 -3 3 -4 169.58 8.60 3 -3 4 177.08 10.00 3 -3 4 168.48 8.50 -4 3 -4 22.50 2.30 4 -3 4 21.60 2.00 4 -3 4 23.70 3.30 4 -3 4 23.90 2.20 -5 3 -4 0.70 1.20 5 -3 4 -0.50 0.90 5 -3 4 -0.80 0.80 5 -3 4 0.50 0.50 5 -3 4 0.70 2.10 -6 3 -4 2.20 1.30 6 -3 4 1.60 1.20 6 -3 4 2.60 2.20 -7 3 -4 0.90 1.40 7 -3 4 -1.60 2.40 7 -3 4 1.00 1.10 7 -3 4 0.90 0.50 -8 3 -4 18.60 2.50 8 -3 4 19.90 2.20 8 -3 4 21.70 3.50 -9 3 -4 5.40 1.90 9 -3 4 5.60 3.40 9 -3 4 5.10 1.50 -10 3 -4 3.70 1.90 10 -3 4 1.90 3.20 10 -3 4 1.70 1.40 -11 3 -4 4.80 2.20 11 -3 4 4.00 1.60 11 -3 4 6.30 3.80 -12 3 -4 -0.50 2.10 12 -3 4 0.60 1.50 12 -3 4 -0.30 4.70 -13 3 -4 -1.20 2.10 13 -3 4 0.10 1.60 13 -3 4 3.80 5.50 -14 3 -4 0.10 2.10 14 -3 4 1.80 1.80 14 -3 4 2.30 6.30 -15 3 -4 -0.70 2.50 15 -3 4 4.20 7.10 -16 3 -4 0.70 2.70 16 -3 4 5.30 7.90 -17 3 -4 -0.80 2.80 17 -3 4 -8.40 8.20 -18 -2 4 25.30 6.50 -17 -2 4 24.30 6.90 16 2 -4 1.90 1.90 -16 -2 4 9.00 5.10 15 2 -4 -0.70 1.60 -15 -2 4 6.90 5.10 14 2 -4 2.40 1.60 -14 -2 4 4.30 4.60 -14 -2 4 -0.40 2.60 13 2 -4 -1.80 1.70 13 2 -4 2.20 1.40 -13 -2 4 2.00 3.70 -13 -2 4 0.60 1.70 12 2 -4 9.80 1.90 12 2 -4 11.80 1.60 -12 -2 4 11.90 2.10 -12 -2 4 12.70 4.40 11 2 -4 1.50 1.20 11 2 -4 1.50 1.30 -11 -2 4 1.00 3.60 -11 -2 4 0.90 1.30 10 2 -4 0.90 1.00 10 2 -4 0.70 1.10 -10 -2 4 0.50 1.20 -10 -2 4 -1.40 2.80 9 2 -4 17.20 1.60 9 2 -4 15.50 1.70 -9 -2 4 12.40 1.70 -9 -2 4 15.40 4.00 8 2 -4 4.60 0.90 8 2 -4 4.80 0.80 -8 -2 4 4.90 3.20 -8 -2 4 3.50 1.00 7 2 -4 8.10 1.00 7 2 -4 6.70 0.90 -7 -2 4 7.20 1.10 -7 -2 4 6.40 3.20 6 2 -4 142.69 6.60 6 2 -4 124.99 6.60 -6 -2 4 137.49 8.80 -6 -2 4 136.49 6.60 5 2 -4 102.79 5.20 -5 -2 4 106.99 5.50 -5 -2 4 96.89 7.10 -5 -2 4 106.49 5.10 4 2 -4 111.39 5.60 4 2 -4 116.29 5.40 -4 -2 4 114.09 7.40 -4 -2 4 112.99 5.90 3 2 -4 46.30 2.30 3 2 -4 44.70 2.60 -3 -2 4 43.20 2.90 -3 -2 4 42.10 4.20 2 2 -4 23.80 1.40 2 2 -4 25.40 1.70 -2 -2 4 21.90 2.20 -2 -2 4 23.10 3.40 1 2 -4 44.10 2.20 1 2 -4 41.60 2.50 -1 -2 4 39.30 3.60 -1 -2 4 39.70 3.00 0 2 -4 68.89 3.60 0 2 -4 72.29 3.50 0 -2 4 66.89 4.40 0 -2 4 66.49 4.30 -1 2 -4 98.49 4.90 -1 2 -4 97.99 4.90 1 -2 4 99.49 5.80 1 -2 4 100.39 5.40 -2 2 -4 98.39 5.00 -2 2 -4 95.49 4.90 2 -2 4 98.09 5.10 2 -2 4 100.49 5.80 -3 2 -4 12.80 1.40 3 -2 4 14.50 1.30 3 -2 4 13.80 1.40 3 -2 4 13.60 2.20 -4 2 -4 95.39 4.70 4 -2 4 90.49 4.80 4 -2 4 90.59 5.90 -5 2 -4 8.30 1.10 -5 2 -4 8.60 1.40 5 -2 4 8.10 1.20 5 -2 4 7.50 2.00 -6 2 -4 14.60 1.90 -6 2 -4 16.30 1.50 6 -2 4 17.20 1.70 6 -2 4 17.40 2.70 -7 2 -4 25.40 2.60 -7 2 -4 24.00 1.90 7 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4 -8 7.60 1.70 -7 -4 8 8.80 2.00 -7 -4 8 8.30 4.30 6 4 -8 24.70 1.80 6 4 -8 27.90 2.90 -6 -4 8 25.70 3.10 -6 -4 8 21.50 4.90 5 4 -8 2.50 1.50 5 4 -8 0.40 0.50 -5 -4 8 -1.30 3.00 -5 -4 8 -1.20 1.30 4 4 -8 6.50 1.60 4 4 -8 7.90 0.90 -4 -4 8 8.50 2.10 -4 -4 8 8.40 4.00 3 4 -8 0.40 0.50 3 4 -8 0.20 1.10 -3 -4 8 0.10 2.70 -3 -4 8 0.20 1.60 2 4 -8 3.60 0.80 2 4 -8 3.30 1.20 -2 -4 8 4.90 3.10 -2 -4 8 2.40 1.90 1 4 -8 29.10 2.60 1 4 -8 33.60 2.30 -1 -4 8 32.00 4.50 -1 -4 8 31.90 4.20 0 4 -8 11.30 1.40 0 4 -8 11.10 1.60 0 -4 8 11.10 3.00 0 -4 8 7.60 2.60 -1 4 -8 34.80 2.60 -1 4 -8 30.90 2.50 1 -4 8 37.00 4.90 1 -4 8 35.80 4.20 -2 4 -8 26.20 2.30 -2 4 -8 27.80 2.30 2 -4 8 27.50 3.50 2 -4 8 31.90 4.40 -3 4 -8 -0.50 1.00 -3 4 -8 0.10 0.50 3 -4 8 0.90 2.40 3 -4 8 0.00 1.90 -4 4 -8 19.40 1.80 -4 4 -8 22.90 2.40 4 -4 8 18.70 2.70 4 -4 8 19.50 3.70 -5 4 -8 6.40 1.70 -5 4 -8 4.90 1.00 5 -4 8 5.20 1.90 5 -4 8 7.60 3.20 -6 4 -8 0.50 1.50 -6 4 -8 1.20 0.70 6 -4 8 -1.70 3.10 -7 4 -8 0.90 0.50 -7 4 -8 0.00 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6.40 8.00 -7 7 -10 0.20 1.10 -7 7 -10 6.10 4.30 7 -7 10 0.90 9.50 -8 7 -10 11.20 5.10 8 -7 10 10.70 9.30 -9 7 -10 -1.70 5.10 -9 7 -10 2.00 1.10 9 -7 10 -2.80 9.00 -10 7 -10 6.40 5.20 10 -7 10 25.20 12.00 -11 7 -10 18.10 6.60 11 -7 10 34.10 12.10 -14 -6 10 23.20 8.50 -13 -6 10 13.60 7.80 12 6 -10 14.40 2.80 -12 -6 10 35.20 9.50 11 6 -10 1.60 2.50 -11 -6 10 7.30 6.30 10 6 -10 26.80 3.40 -10 -6 10 42.40 8.50 9 6 -10 3.00 2.20 -9 -6 10 4.30 5.20 -9 -6 10 -1.30 2.40 8 6 -10 18.50 2.90 -8 -6 10 21.10 3.70 -8 -6 10 33.60 7.70 7 6 -10 0.40 2.00 -7 -6 10 2.80 4.60 -7 -6 10 0.50 2.40 6 6 -10 7.50 2.20 -6 -6 10 4.40 2.80 -6 -6 10 10.10 5.40 5 6 -10 0.00 2.10 -5 -6 10 0.20 2.50 -5 -6 10 1.90 4.50 4 6 -10 17.50 2.70 -4 -6 10 22.20 4.40 -4 -6 10 23.50 5.50 3 6 -10 3.50 1.80 -3 -6 10 0.90 3.70 -3 -6 10 0.80 3.00 2 6 -10 0.30 0.80 2 6 -10 0.40 1.80 -2 -6 10 -1.30 3.20 1 6 -10 2.00 1.50 1 6 -10 1.80 1.10 -1 -6 10 1.20 3.30 -1 -6 10 2.30 3.00 0 6 -10 -0.60 1.20 0 6 -10 -0.60 1.00 0 -6 10 -3.10 3.60 0 -6 10 0.90 2.70 -1 6 -10 -0.20 1.40 -1 6 -10 0.20 1.20 1 -6 10 1.60 4.30 1 -6 10 3.20 2.60 -2 6 -10 11.70 2.00 -2 6 -10 7.40 1.80 2 -6 10 17.50 5.60 -3 6 -10 1.00 1.60 -3 6 -10 0.30 1.20 3 -6 10 -1.40 4.10 -4 6 -10 4.70 2.20 -4 6 -10 6.70 1.60 4 -6 10 8.60 5.50 -5 6 -10 2.10 1.20 -5 6 -10 2.60 2.40 5 -6 10 -2.90 5.00 -6 6 -10 18.20 2.40 -6 6 -10 24.80 3.80 6 -6 10 26.90 8.00 -7 6 -10 4.90 1.40 -7 6 -10 13.80 4.00 7 -6 10 4.30 6.70 -8 6 -10 26.80 5.00 -8 6 -10 16.80 2.40 8 -6 10 29.20 9.20 -9 6 -10 1.70 1.00 -9 6 -10 0.90 3.90 9 -6 10 7.10 9.00 -10 6 -10 28.20 6.10 10 -6 10 17.00 9.20 -11 6 -10 9.00 5.00 11 -6 10 21.40 10.30 -12 6 -10 15.10 6.20 12 -6 10 9.50 10.70 15 5 -10 -3.90 2.50 -15 -5 10 20.70 9.50 -14 -5 10 10.80 7.90 13 5 -10 1.70 2.00 -13 -5 10 4.50 7.70 12 5 -10 -0.50 2.00 -12 -5 10 1.90 5.50 11 5 -10 2.90 2.10 -11 -5 10 8.10 5.50 10 5 -10 1.00 1.80 -10 -5 10 1.70 4.80 9 5 -10 2.40 1.90 -9 -5 10 1.00 4.60 -9 -5 10 1.80 2.00 8 5 -10 2.60 2.00 -8 -5 10 1.90 1.90 -8 -5 10 5.40 4.80 7 5 -10 5.10 1.90 -7 -5 10 4.20 5.00 -7 -5 10 6.40 2.10 6 5 -10 2.90 2.00 -6 -5 10 3.40 2.10 -6 -5 10 -0.60 3.90 5 5 -10 -0.30 0.60 5 5 -10 2.10 1.70 -5 -5 10 0.40 4.30 -5 -5 10 0.90 1.90 4 5 -10 1.10 1.60 4 5 -10 1.80 0.70 -4 -5 10 0.10 2.00 -4 -5 10 0.10 4.00 3 5 -10 4.90 1.80 3 5 -10 5.50 1.00 -3 -5 10 4.80 3.60 -3 -5 10 4.20 2.50 2 5 -10 0.90 1.40 2 5 -10 0.80 0.80 -2 -5 10 1.30 3.30 -2 -5 10 2.00 2.50 1 5 -10 3.90 1.10 1 5 -10 6.60 1.60 -1 -5 10 2.80 2.80 -1 -5 10 5.50 3.40 0 5 -10 -0.10 1.00 0 5 -10 0.50 1.20 0 -5 10 -0.20 2.70 0 -5 10 -1.90 2.40 -1 5 -10 1.50 1.20 -1 5 -10 2.40 1.10 1 -5 10 1.00 2.80 1 -5 10 0.70 2.80 -2 5 -10 2.10 1.30 -2 5 -10 1.20 1.00 2 -5 10 2.90 2.50 2 -5 10 -0.60 2.90 -3 5 -10 3.40 1.20 -3 5 -10 4.60 1.60 3 -5 10 3.60 2.40 3 -5 10 3.10 3.80 -4 5 -10 0.60 1.70 -4 5 -10 -0.80 0.80 4 -5 10 -3.60 3.50 -5 5 -10 1.60 0.90 -5 5 -10 0.80 1.80 5 -5 10 1.30 3.60 -6 5 -10 2.70 2.20 -6 5 -10 0.20 0.70 6 -5 10 -2.90 3.70 -7 5 -10 8.60 2.90 -7 5 -10 4.70 1.20 7 -5 10 6.30 4.70 -8 5 -10 11.20 3.00 -8 5 -10 5.60 1.30 8 -5 10 13.60 6.50 -9 5 -10 1.50 0.60 -9 5 -10 2.90 3.20 9 -5 10 1.40 6.00 -10 5 -10 9.20 3.50 10 -5 10 15.40 8.20 -11 5 -10 2.80 3.40 11 -5 10 4.50 7.60 -12 5 -10 2.30 4.10 12 -5 10 6.20 8.30 -13 5 -10 -0.50 3.50 13 -5 10 17.40 10.00 -14 5 -10 1.60 3.40 14 -5 10 6.00 8.80 -16 -4 10 32.90 10.30 15 4 -10 0.60 2.30 -15 -4 10 11.00 7.70 -14 -4 10 27.00 8.80 13 4 -10 2.50 2.00 -13 -4 10 6.20 7.20 12 4 -10 72.99 4.90 -12 -4 10 74.49 11.40 11 4 -10 8.70 1.80 -11 -4 10 8.90 5.60 10 4 -10 91.39 5.20 -10 -4 10 77.49 10.20 9 4 -10 3.20 1.60 -9 -4 10 0.40 4.40 8 4 -10 12.30 2.00 -8 -4 10 14.40 2.20 -8 -4 10 10.10 5.10 7 4 -10 2.10 1.70 7 4 -10 1.30 0.80 -7 -4 10 -2.40 3.70 -7 -4 10 -0.30 1.30 6 4 -10 18.70 1.60 6 4 -10 16.70 2.10 -6 -4 10 17.00 2.50 -6 -4 10 16.80 5.10 5 4 -10 -0.10 0.60 5 4 -10 1.20 1.60 -5 -4 10 -1.80 4.00 -5 -4 10 1.30 1.50 4 4 -10 27.00 2.00 4 4 -10 31.60 2.70 -4 -4 10 27.60 5.50 -4 -4 10 25.40 3.40 3 4 -10 1.00 0.70 3 4 -10 1.30 1.30 -3 -4 10 -1.20 3.30 -3 -4 10 -0.40 1.70 2 4 -10 21.30 1.80 2 4 -10 23.70 2.50 -2 -4 10 23.80 4.60 -2 -4 10 16.00 3.00 1 4 -10 0.70 1.10 1 4 -10 2.40 0.90 -1 -4 10 0.60 2.10 -1 -4 10 3.60 2.70 0 4 -10 2.20 1.00 0 4 -10 0.30 0.80 0 -4 10 -0.90 2.70 0 -4 10 -0.40 2.40 -1 4 -10 2.20 1.00 -1 4 -10 0.10 1.00 1 -4 10 2.80 2.40 1 -4 10 2.40 2.60 -2 4 -10 66.49 4.10 -2 4 -10 73.99 4.30 2 -4 10 69.09 6.50 2 -4 10 65.39 5.60 -3 4 -10 2.60 0.90 -3 4 -10 3.90 1.30 3 -4 10 3.30 2.70 3 -4 10 5.00 2.40 -4 4 -10 24.80 2.10 -4 4 -10 25.80 2.70 4 -4 10 20.80 4.00 4 -4 10 25.50 3.30 -5 4 -10 1.50 0.70 -5 4 -10 1.30 1.40 5 -4 10 1.50 1.90 5 -4 10 -0.40 3.20 -6 4 -10 4.30 1.80 -6 4 -10 1.70 0.70 6 -4 10 1.00 3.10 -7 4 -10 26.50 2.20 -7 4 -10 34.10 3.50 7 -4 10 28.40 4.80 -8 4 -10 56.69 3.70 -8 4 -10 57.19 4.90 8 -4 10 59.49 7.00 -9 4 -10 1.70 0.60 -9 4 -10 -2.00 2.10 9 -4 10 1.90 4.30 -10 4 -10 28.50 3.60 10 -4 10 47.10 8.10 10 -4 10 24.80 3.00 -11 4 -10 -1.60 2.20 11 -4 10 2.30 6.20 -12 4 -10 10.90 3.10 12 -4 10 12.60 8.50 -13 4 -10 5.00 3.00 13 -4 10 8.70 8.80 -14 4 -10 2.20 2.80 14 -4 10 13.50 9.70 -15 4 -10 2.00 2.40 15 -4 10 2.20 10.00 -17 -3 10 14.10 7.50 -16 -3 10 48.50 10.70 -15 -3 10 14.70 8.60 14 3 -10 2.70 1.90 -14 -3 10 10.30 7.50 13 3 -10 9.90 2.00 -13 -3 10 20.50 7.10 12 3 -10 -0.10 1.50 -12 -3 10 1.90 5.30 11 3 -10 17.70 2.10 -11 -3 10 21.60 6.80 -11 -3 10 18.50 2.30 10 3 -10 39.40 2.90 -10 -3 10 32.70 2.90 -10 -3 10 38.50 7.20 9 3 -10 0.50 0.70 9 3 -10 1.20 1.20 -9 -3 10 0.00 4.80 -9 -3 10 0.60 0.90 8 3 -10 1.30 0.60 8 3 -10 1.00 0.90 8 3 -10 2.00 1.20 -8 -3 10 -2.00 4.00 7 3 -10 2.90 0.90 7 3 -10 4.70 1.30 -7 -3 10 3.50 1.20 -7 -3 10 1.90 4.10 6 3 -10 16.70 1.60 6 3 -10 19.40 2.10 -6 -3 10 15.00 4.60 -6 -3 10 20.10 2.20 5 3 -10 -0.10 0.60 5 3 -10 0.20 1.00 -5 -3 10 0.00 1.00 -5 -3 10 -1.10 3.40 4 3 -10 7.00 1.00 4 3 -10 7.60 1.30 -4 -3 10 6.40 1.50 -4 -3 10 5.30 3.50 3 3 -10 9.10 1.10 3 3 -10 10.00 1.50 -3 -3 10 10.10 1.90 -3 -3 10 10.40 3.60 2 3 -10 18.40 1.60 2 3 -10 18.00 1.80 -2 -3 10 16.90 2.50 -2 -3 10 18.20 4.10 1 3 -10 2.00 0.80 1 3 -10 1.90 0.90 -1 -3 10 1.90 1.90 -1 -3 10 1.80 2.60 0 3 -10 3.10 1.00 0 3 -10 4.30 1.00 0 -3 10 4.20 2.20 0 -3 10 6.50 2.70 -1 3 -10 1.00 0.80 -1 3 -10 2.40 1.00 1 -3 10 1.00 2.00 1 -3 10 0.60 2.30 -2 3 -10 31.20 2.50 -2 3 -10 28.80 2.10 2 -3 10 30.10 4.00 2 -3 10 26.10 3.20 -3 3 -10 13.90 1.30 -3 3 -10 9.90 1.60 3 -3 10 15.00 2.80 3 -3 10 14.40 2.30 -4 3 -10 0.40 0.50 -4 3 -10 0.70 1.10 4 -3 10 0.60 2.40 4 -3 10 1.40 1.40 -5 3 -10 0.40 1.20 -5 3 -10 0.60 0.40 5 -3 10 0.20 2.50 5 -3 10 -0.20 1.30 -6 3 -10 -0.20 0.50 -6 3 -10 1.30 1.40 6 -3 10 1.50 2.80 6 -3 10 0.30 1.10 -7 3 -10 5.90 1.80 -7 3 -10 6.70 1.00 7 -3 10 6.70 1.50 7 -3 10 5.20 3.20 -8 3 -10 5.10 2.00 8 -3 10 4.60 1.40 8 -3 10 4.60 3.10 8 -3 10 6.50 1.40 -9 3 -10 0.10 1.60 9 -3 10 1.00 3.90 9 -3 10 2.80 1.40 -10 3 -10 10.30 2.30 10 -3 10 11.50 1.90 10 -3 10 15.10 5.10 -11 3 -10 8.80 2.40 11 -3 10 5.20 5.80 -12 3 -10 2.20 1.90 12 -3 10 -0.50 6.50 -13 3 -10 7.30 2.30 13 -3 10 12.10 7.90 -14 3 -10 19.00 3.50 14 -3 10 31.30 9.50 -15 3 -10 0.70 2.30 15 -3 10 -5.80 9.40 -16 3 -10 -0.90 2.20 -17 -2 10 24.50 7.80 16 2 -10 27.00 3.20 -16 -2 10 49.30 9.80 15 2 -10 -0.10 1.70 -15 -2 10 16.20 6.90 14 2 -10 36.80 3.10 -14 -2 10 25.70 3.40 -14 -2 10 55.59 10.00 13 2 -10 0.50 1.50 -13 -2 10 5.80 5.50 -13 -2 10 -0.20 1.60 12 2 -10 132.69 6.90 -12 -2 10 129.99 7.60 -12 -2 10 138.79 13.40 11 2 -10 2.40 1.30 -11 -2 10 0.90 5.60 -11 -2 10 -0.60 1.20 10 2 -10 173.98 8.40 -10 -2 10 172.28 9.00 -10 -2 10 167.68 12.80 9 2 -10 3.90 1.20 9 2 -10 1.70 0.80 -9 -2 10 5.60 1.20 -9 -2 10 -0.10 4.10 8 2 -10 0.10 0.50 8 2 -10 1.10 0.90 8 2 -10 0.70 0.90 -8 -2 10 0.70 3.90 7 2 -10 1.00 0.80 7 2 -10 0.90 0.90 7 2 -10 0.60 0.40 -7 -2 10 -3.10 3.40 6 2 -10 1.20 0.70 6 2 -10 2.30 0.90 -6 -2 10 0.40 3.40 -6 -2 10 1.10 0.70 5 2 -10 72.79 3.80 5 2 -10 72.99 3.90 -5 -2 10 66.69 6.70 -5 -2 10 69.29 3.90 4 2 -10 191.38 8.80 4 2 -10 188.28 8.60 -4 -2 10 179.08 11.10 -4 -2 10 168.58 8.90 3 2 -10 14.80 1.40 3 2 -10 10.00 1.10 -3 -2 10 12.20 3.50 -3 -2 10 10.70 1.60 2 2 -10 256.07 11.90 2 2 -10 268.47 12.10 -2 -2 10 246.38 12.60 -2 -2 10 250.27 13.70 1 2 -10 41.20 2.60 1 2 -10 43.60 2.50 -1 -2 10 41.90 3.70 -1 -2 10 38.90 4.10 0 2 -10 116.79 5.70 0 2 -10 116.79 6.00 0 -2 10 114.79 6.80 0 -2 10 115.69 6.90 -1 2 -10 3.70 0.80 -1 2 -10 3.20 1.00 1 -2 10 5.70 1.90 1 -2 10 3.40 2.00 -2 2 -10 275.97 12.80 -2 2 -10 260.97 12.40 2 -2 10 264.97 13.20 2 -2 10 264.07 13.30 -3 2 -10 2.70 0.60 -3 2 -10 2.80 1.00 3 -2 10 4.20 1.40 3 -2 10 3.00 1.80 -4 2 -10 -0.40 0.30 -4 2 -10 -0.20 1.00 4 -2 10 -0.40 1.00 4 -2 10 2.70 2.00 -5 2 -10 30.60 2.80 -5 2 -10 31.50 1.90 -5 2 -10 33.20 2.70 5 -2 10 28.00 3.60 -6 2 -10 6.60 1.60 -6 2 -10 4.40 1.50 6 -2 10 4.40 2.10 6 -2 10 4.70 1.00 -7 2 -10 8.20 1.80 -7 2 -10 8.40 1.80 7 -2 10 8.20 2.70 7 -2 10 7.80 1.20 -8 2 -10 137.69 7.50 -8 2 -10 138.59 7.60 8 -2 10 132.89 6.90 8 -2 10 132.39 8.70 -9 2 -10 -0.30 1.30 -9 2 -10 0.50 1.50 9 -2 10 2.30 2.80 9 -2 10 1.00 1.10 -10 2 -10 64.09 4.60 -10 2 -10 74.79 5.00 10 -2 10 68.79 6.90 10 -2 10 70.59 4.30 -11 2 -10 1.80 1.70 -11 2 -10 4.80 1.90 11 -2 10 8.40 5.00 -12 2 -10 8.80 2.50 12 -2 10 20.30 6.20 -13 2 -10 2.90 2.30 13 -2 10 1.20 6.80 -14 2 -10 10.90 2.80 14 -2 10 14.30 7.10 -15 2 -10 0.50 2.40 15 -2 10 1.70 8.80 -16 2 -10 0.80 2.80 16 -2 10 -8.00 9.70 18 1 -10 7.90 2.50 17 1 -10 3.00 2.00 -17 -1 10 -6.90 2.60 -17 -1 10 11.90 5.70 16 1 -10 53.49 4.20 -16 -1 10 46.70 5.10 15 1 -10 2.50 1.70 -15 -1 10 -3.00 1.90 -15 -1 10 13.40 6.20 14 1 -10 6.90 1.90 -14 -1 10 14.10 6.10 -14 -1 10 6.50 2.20 13 1 -10 7.40 1.50 -13 -1 10 3.50 1.90 -13 -1 10 8.70 5.40 12 1 -10 24.20 2.20 -12 -1 10 34.80 7.30 -12 -1 10 21.70 2.80 11 1 -10 18.10 1.90 -11 -1 10 18.20 6.00 -11 -1 10 18.00 2.40 10 1 -10 18.70 1.80 -10 -1 10 18.90 2.30 -10 -1 10 20.40 5.70 9 1 -10 2.90 1.00 9 1 -10 -1.00 1.10 -9 -1 10 3.30 4.40 -9 -1 10 2.70 1.00 8 1 -10 23.90 1.80 8 1 -10 27.10 1.90 -8 -1 10 31.10 5.50 -8 -1 10 26.50 2.30 7 1 -10 1.40 0.60 7 1 -10 2.80 0.90 7 1 -10 1.20 0.80 -7 -1 10 2.90 3.50 6 1 -10 19.60 1.80 6 1 -10 16.10 1.40 -6 -1 10 18.30 4.50 5 1 -10 0.80 0.70 5 1 -10 1.10 0.60 -5 -1 10 2.10 3.20 4 1 -10 209.08 8.80 4 1 -10 191.98 9.10 4 1 -10 187.08 8.60 -4 -1 10 185.08 11.00 -4 -1 10 179.88 8.70 3 1 -10 3.20 0.60 3 1 -10 1.70 0.70 -3 -1 10 0.90 0.80 -3 -1 10 3.90 2.50 2 1 -10 104.39 4.70 2 1 -10 98.79 5.10 -2 -1 10 98.29 6.40 -2 -1 10 97.59 5.30 1 1 -10 12.30 1.00 1 1 -10 8.60 1.20 -1 -1 10 15.30 2.50 -1 -1 10 15.20 2.10 0 1 -10 5.20 0.60 0 1 -10 4.90 0.90 0 -1 10 5.30 1.70 0 -1 10 6.00 1.30 -1 1 -10 0.40 0.80 -1 1 -10 1.10 0.40 1 -1 10 0.50 1.10 1 -1 10 0.20 1.30 -2 1 -10 289.07 13.10 -2 1 -10 287.77 13.70 -2 1 -10 299.17 14.30 2 -1 10 285.67 13.80 -3 1 -10 17.10 1.80 -3 1 -10 18.90 2.30 -3 1 -10 16.50 1.10 -3 1 -10 18.40 1.20 3 -1 10 19.40 2.20 -4 1 -10 38.50 3.00 -4 1 -10 40.10 2.70 -4 1 -10 34.60 1.90 4 -1 10 38.50 3.00 -5 1 -10 2.10 1.10 -5 1 -10 3.50 1.30 5 -1 10 3.90 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31.90 4.50 -5 0 33 48.20 24.30 4 0 -33 -0.20 2.10 -4 0 33 -17.30 17.00 3 0 -33 1.10 2.10 -3 0 33 -18.80 17.40 2 0 -33 -1.10 2.30 -2 0 33 5.70 14.80 1 0 -33 3.30 2.20 -1 0 33 9.80 14.40 0 0 -33 -0.70 1.90 0 0 33 -5.30 15.60 -1 0 -33 -2.20 1.70 1 0 33 -15.90 14.70 -2 0 -33 0.10 2.10 2 0 33 -1.80 14.80 -3 0 -33 7.40 2.60 3 0 33 -2.00 11.80 -4 0 -33 -1.30 2.00 4 0 33 -1.20 11.30 8 -1 -33 1.80 3.00 -8 1 33 -26.40 26.80 7 -1 -33 2.00 2.50 -7 1 33 -25.70 24.50 6 -1 -33 -0.20 2.30 -6 1 33 -3.20 20.30 5 -1 -33 -0.60 2.10 -5 1 33 -24.70 17.80 4 -1 -33 -0.30 2.00 -4 1 33 3.10 16.30 3 -1 -33 1.90 2.30 -3 1 33 7.10 15.40 2 -1 -33 0.10 2.00 -2 1 33 -14.80 12.90 1 -1 -33 1.60 2.30 -1 1 33 7.60 15.30 0 -1 -33 0.50 2.10 0 1 33 -0.50 12.40 -1 -1 -33 2.00 2.10 1 1 33 5.20 13.40 -2 -1 -33 -0.20 1.70 2 1 33 -8.30 12.90 -3 -1 -33 0.80 1.90 3 1 33 0.50 10.50 7 -2 -33 -1.00 2.50 -7 2 33 -34.20 23.00 6 -2 -33 -0.40 2.50 -6 2 33 -9.70 19.00 5 -2 -33 9.30 3.00 -5 2 33 1.80 20.50 4 -2 -33 1.00 2.20 -4 2 33 -16.60 15.40 3 -2 -33 0.60 2.20 -3 2 33 -4.90 14.50 2 -2 -33 0.60 2.20 -2 2 33 -6.50 15.50 1 -2 -33 1.20 2.00 -1 2 33 -14.40 13.90 0 -2 -33 2.20 2.20 0 2 33 -8.00 12.80 1 2 33 11.80 12.70 -2 -2 -33 1.90 2.00 2 2 33 9.70 11.80 -3 -2 -33 3.40 2.10 3 2 33 10.80 9.50 5 -3 -33 -0.30 2.30 -5 3 33 -25.40 15.10 4 -3 -33 1.50 2.40 -4 3 33 -25.30 16.80 3 -3 -33 -0.10 2.00 -3 3 33 -31.50 15.40 2 -3 -33 -0.70 1.80 -2 3 33 -4.50 12.30 1 -3 -33 2.60 2.10 -1 3 33 -0.40 13.50 0 -3 -33 1.20 2.10 0 3 33 7.40 10.60 1 3 33 15.80 12.10 5 2 -34 -1.70 2.60 -5 -2 34 -43.50 27.20 4 2 -34 3.20 3.00 -4 -2 34 -16.00 26.90 3 2 -34 -3.20 2.60 -3 -2 34 -10.20 25.80 2 2 -34 -2.00 2.60 -2 -2 34 -17.40 20.60 1 2 -34 0.90 2.80 -1 -2 34 -40.30 18.70 0 2 -34 4.80 2.70 0 -2 34 -22.40 22.00 -7 -1 34 -51.69 29.00 6 1 -34 -3.30 2.80 -6 -1 34 -24.20 27.00 5 1 -34 0.70 2.60 -5 -1 34 -22.70 21.60 4 1 -34 4.40 2.80 -4 -1 34 10.80 20.80 3 1 -34 -0.80 2.30 -3 -1 34 -19.60 22.20 2 1 -34 1.60 2.60 -2 -1 34 -19.70 17.90 1 1 -34 1.30 2.10 -1 -1 34 5.30 20.60 0 1 -34 3.30 2.40 0 -1 34 -5.50 16.20 -1 1 -34 -1.10 2.00 1 -1 34 -19.60 15.70 -2 1 -34 2.10 2.40 2 -1 34 -12.70 17.90 7 0 -34 1.40 3.10 -7 0 34 -38.40 27.90 6 0 -34 7.60 3.40 -6 0 34 -17.60 26.10 5 0 -34 2.80 2.90 -5 0 34 -33.90 23.70 4 0 -34 1.50 2.60 -4 0 34 -10.80 18.90 3 0 -34 -0.30 2.40 -3 0 34 -24.30 19.40 2 0 -34 0.60 2.10 -2 0 34 -11.80 18.70 1 0 -34 0.60 2.20 -1 0 34 -15.00 15.20 0 0 -34 1.70 2.20 0 0 34 -17.00 16.60 -1 0 -34 0.00 2.00 1 0 34 -17.40 15.90 -2 0 -34 1.70 2.40 2 0 34 -13.90 16.10 -7 1 34 -44.40 26.30 6 -1 -34 1.10 2.70 -6 1 34 -31.70 23.70 5 -1 -34 -1.10 2.10 -5 1 34 -19.80 19.40 4 -1 -34 1.40 2.10 -4 1 34 -21.10 20.60 3 -1 -34 -0.70 2.20 -3 1 34 4.00 16.00 2 -1 -34 -2.70 1.80 -2 1 34 -16.10 16.90 1 -1 -34 0.50 2.10 -1 1 34 -27.90 16.00 0 -1 -34 1.80 2.10 0 1 34 -3.70 13.10 -1 -1 -34 0.70 2.10 1 1 34 -14.80 12.30 -2 -1 -34 3.40 2.50 2 1 34 14.70 12.10 5 -2 -34 0.60 2.60 -5 2 34 -32.80 21.30 4 -2 -34 -0.40 2.10 -4 2 34 -26.40 19.00 3 -2 -34 -0.30 2.10 -3 2 34 -29.20 14.80 2 -2 -34 -0.60 2.20 -2 2 34 -11.40 16.70 1 -2 -34 0.50 2.20 -1 2 34 -14.50 15.60 0 -2 -34 4.50 2.40 0 2 34 8.10 12.60 -4 -1 35 -28.60 21.70 3 1 -35 10.50 3.50 -3 -1 35 1.70 22.00 2 1 -35 1.00 2.40 -2 -1 35 -24.40 22.70 1 1 -35 -1.50 2.30 -1 -1 35 -19.90 18.60 -5 0 35 -33.50 25.40 4 0 -35 -1.20 2.60 -4 0 35 -14.50 24.00 3 0 -35 -0.10 2.30 -3 0 35 -19.40 18.80 2 0 -35 1.40 2.40 -2 0 35 -16.30 19.70 1 0 -35 -0.40 2.30 -1 0 35 -1.80 19.50 0 0 -35 1.40 2.30 0 0 35 -16.20 17.90 -4 1 35 -32.30 18.30 3 -1 -35 4.40 2.80 -3 1 35 -35.50 19.30 2 -1 -35 1.10 2.50 -2 1 35 -21.80 18.30 1 -1 -35 1.50 2.30 -1 1 35 -14.40 17.50 _computing_structure_solution 'SHELXT 2014/4 (Sheldrick, 2014)' ; _shelx_hkl_checksum 92513 _shelx_res_file ; TITL a_a.res in P2(1)/n REM Old TITL a in P21/n #14 REM SHELXT solution in P2(1)/n REM R1 0.234, Rweak 0.011, Alpha 0.054, Orientation as input REM Formula found by SHELXT: C28 O CELL 0.71073 12.9422 6.9614 24.7212 90 97.732 90 ZERR 4 0.0014 0.0007 0.0025 0 0.002 0 LATT 1 SYMM 0.5-X,0.5+Y,0.5-Z SFAC C H O UNIT 112 100 4 ISOR 0.004 0.008 C26A C28A C27A C27 C26 C28 L.S. 4 0 0 PLAN 20 TEMP -153.15 BOND $H LIST 6 MORE -1 CONF fmap 2 53 acta 52 OMIT -2 7 24 OMIT -2 7 25 OMIT -1 7 24 OMIT -1 7 25 OMIT 1 4 0 OMIT 2 4 1 OMIT 1 1 9 OMIT 0 4 1 REM REM REM WGHT 0.050000 0.500000 FVAR 0.30208 O1 3 0.377496 0.269264 0.470189 11.00000 0.03128 0.06062 = 0.03869 0.00093 0.01061 0.00777 C1 1 0.557012 0.219433 0.678297 11.00000 0.03754 0.03091 = 0.03627 -0.00151 0.01746 -0.00360 C2 1 0.522048 0.231094 0.630865 11.00000 0.03899 0.04104 = 0.03326 -0.00043 0.01690 -0.00389 C3 1 0.477895 0.243409 0.575352 11.00000 0.03677 0.04828 = 0.03385 0.00118 0.01276 0.00010 AFIX 43 H3 2 0.404140 0.252465 0.567642 11.00000 -1.20000 AFIX 0 C4 1 0.532490 0.243258 0.532675 11.00000 0.03509 0.03674 = 0.02979 0.00033 0.01050 -0.00015 C5 1 0.473536 0.260579 0.477402 11.00000 0.03282 0.03713 = 0.03238 0.00177 0.01050 0.00485 C6 1 0.533633 0.265656 0.430390 11.00000 0.03185 0.06330 = 0.03097 0.00514 0.01044 0.00496 C7 1 0.483608 0.256984 0.380110 11.00000 0.03252 0.03381 = 0.03325 0.00237 0.00577 0.00706 AFIX 43 H7 2 0.409638 0.251120 0.376132 11.00000 -1.20000 AFIX 0 C8 1 0.531138 0.255711 0.331693 11.00000 0.03591 0.03304 = 0.03065 0.00239 0.00151 0.00606 C9 1 0.571532 0.251246 0.290788 11.00000 0.03620 0.02762 = 0.03263 0.00304 0.00301 0.00314 C10 1 0.597903 0.208551 0.734883 11.00000 0.03505 0.02836 = 0.03224 -0.00194 0.01107 -0.00475 C11 1 0.550957 0.312459 0.773376 11.00000 0.04173 0.03661 = 0.03790 -0.00007 0.00941 0.00640 AFIX 43 H11 2 0.490813 0.387852 0.761892 11.00000 -1.20000 AFIX 0 C12 1 0.591135 0.306389 0.827702 11.00000 0.05247 0.04655 = 0.03465 -0.00740 0.01428 0.00457 AFIX 43 H12 2 0.558918 0.378103 0.853533 11.00000 -1.20000 AFIX 0 C13 1 0.678023 0.196612 0.844856 11.00000 0.04819 0.04774 = 0.03512 -0.00234 0.00204 -0.00078 AFIX 43 H13 2 0.706265 0.194134 0.882364 11.00000 -1.20000 AFIX 0 C14 1 0.723834 0.090454 0.807465 11.00000 0.04052 0.04265 = 0.05187 -0.00477 0.00041 0.00647 AFIX 43 H14 2 0.782675 0.012390 0.819468 11.00000 -1.20000 AFIX 0 C15 1 0.684921 0.096713 0.752808 11.00000 0.03805 0.04046 = 0.04017 -0.01020 0.01188 0.00160 AFIX 43 H15 2 0.717604 0.024437 0.727270 11.00000 -1.20000 AFIX 0 C16 1 0.648893 0.230118 0.541159 11.00000 0.03314 0.07699 = 0.03451 0.00434 0.00805 -0.00061 AFIX 23 H16A 2 0.676545 0.343542 0.562544 11.00000 -1.20000 H16B 2 0.668926 0.114953 0.563642 11.00000 -1.20000 AFIX 0 C17 1 0.700789 0.219454 0.491639 11.00000 0.02873 0.10271 = 0.02853 0.01474 0.00976 0.01487 C19 1 0.618768 0.241034 0.241729 11.00000 0.03506 0.02749 = 0.03053 0.00300 0.00819 0.00408 C20 1 0.564099 0.161408 0.194898 11.00000 0.03878 0.05455 = 0.03852 -0.00259 0.00633 -0.00569 AFIX 43 H20 2 0.494590 0.117770 0.195050 11.00000 -1.20000 AFIX 0 C21 1 0.611044 0.145737 0.148010 11.00000 0.06024 0.07974 = 0.03338 -0.01262 0.01022 -0.00898 AFIX 43 H21 2 0.573888 0.089334 0.116187 11.00000 -1.20000 AFIX 0 C22 1 0.711093 0.211169 0.147097 11.00000 0.06185 0.06108 = 0.04389 -0.00621 0.02495 -0.00208 AFIX 43 H22 2 0.742480 0.201351 0.114609 11.00000 -1.20000 AFIX 0 C23 1 0.765608 0.290783 0.193249 11.00000 0.04517 0.04334 = 0.05974 0.00064 0.02287 -0.00515 AFIX 43 H23 2 0.834664 0.336039 0.192545 11.00000 -1.20000 AFIX 0 C24 1 0.720471 0.305300 0.240643 11.00000 0.04221 0.03360 = 0.04143 -0.00437 0.00685 -0.00292 AFIX 43 H24 2 0.758786 0.359139 0.272528 11.00000 -1.20000 AFIX 0 C25 1 0.820768 0.213381 0.500746 11.00000 0.02998 0.06187 = 0.03848 0.00911 0.00926 0.00293 PART 1 C18 1 0.647910 0.316219 0.443566 10.70000 0.03411 0.06323 = 0.03563 0.01044 0.01292 0.00142 AFIX 23 H18A 2 0.683561 0.282982 0.411812 10.70000 -1.20000 H18B 2 0.654333 0.456741 0.449195 10.70000 -1.20000 AFIX 0 C26 1 0.855299 0.423516 0.508591 10.60000 0.03224 0.08936 = 0.05651 0.01573 0.00702 -0.02083 AFIX 137 H26A 2 0.831308 0.496362 0.475345 10.60000 -1.50000 H26B 2 0.931537 0.429531 0.516064 10.60000 -1.50000 H26C 2 0.825108 0.478878 0.539376 10.60000 -1.50000 AFIX 0 C27 1 0.863008 0.132300 0.449509 10.60000 0.04198 0.10261 = 0.06768 0.00388 0.02316 0.02546 AFIX 137 H27A 2 0.839152 -0.000457 0.443270 10.60000 -1.50000 H27B 2 0.939404 0.135314 0.455251 10.60000 -1.50000 H27C 2 0.837144 0.210841 0.417649 10.60000 -1.50000 AFIX 0 C28 1 0.862550 0.095178 0.550062 10.60000 0.03482 0.08965 = 0.06208 0.03103 0.00271 0.01663 AFIX 137 H28A 2 0.840756 0.152879 0.582873 10.60000 -1.50000 H28B 2 0.938868 0.091862 0.553661 10.60000 -1.50000 H28C 2 0.835154 -0.035949 0.545671 10.60000 -1.50000 AFIX 0 PART 0 PART 2 C18A 1 0.649422 0.172804 0.441936 10.30000 0.01904 0.02746 = 0.03545 -0.00866 0.01282 0.00239 AFIX 23 H18C 2 0.643611 0.031244 0.439158 10.30000 -1.20000 H18D 2 0.690725 0.217257 0.413413 10.30000 -1.20000 AFIX 0 C26A 1 0.874741 0.290317 0.556262 10.40000 0.04916 0.10473 = 0.07985 -0.02518 0.00035 -0.00767 AFIX 137 H26D 2 0.866107 0.430019 0.557612 10.40000 -1.50000 H26E 2 0.949189 0.258855 0.560320 10.40000 -1.50000 H26F 2 0.843067 0.230742 0.585969 10.40000 -1.50000 AFIX 0 C27A 1 0.875055 0.301622 0.456799 10.40000 0.04147 0.08386 = 0.09264 0.02273 0.02126 -0.00418 AFIX 137 H27D 2 0.846431 0.247658 0.421316 10.40000 -1.50000 H27E 2 0.949864 0.273786 0.464061 10.40000 -1.50000 H27F 2 0.864285 0.440989 0.456352 10.40000 -1.50000 AFIX 0 C28A 1 0.841023 -0.004388 0.502355 10.40000 0.03346 0.06241 = 0.07740 0.00381 0.01151 0.00873 AFIX 137 H28D 2 0.799863 -0.064687 0.528218 10.40000 -1.50000 H28E 2 0.915298 -0.028484 0.513973 10.40000 -1.50000 H28F 2 0.820813 -0.058746 0.465899 10.40000 -1.50000 AFIX 0 HKLF 4 REM a_a.res in P2(1)/n REM R1 = 0.0779 for 2902 Fo > 4sig(Fo) and 0.1945 for all 6739 data REM 304 parameters refined using 36 restraints END WGHT 0.0843 0.0000 REM Highest difference peak 0.405, deepest hole -0.174, 1-sigma level 0.044 Q1 1 0.6740 0.0384 0.4790 11.00000 0.05 0.41 Q2 1 0.6818 0.2178 0.5805 11.00000 0.05 0.31 Q3 1 0.6958 0.3551 0.4834 11.00000 0.05 0.27 Q4 1 0.7557 0.2171 0.4989 11.00000 0.05 0.24 Q5 1 0.6048 0.2474 0.3383 11.00000 0.05 0.20 Q6 1 0.6257 0.2795 0.1416 11.00000 0.05 0.20 Q7 1 0.5852 0.3419 0.3223 11.00000 0.05 0.20 Q8 1 0.6835 0.2265 0.4632 11.00000 0.05 0.18 Q9 1 0.8796 0.3171 0.5014 11.00000 0.05 0.18 Q10 1 0.4809 0.4157 0.3825 11.00000 0.05 0.18 Q11 1 0.5783 0.2773 0.6545 11.00000 0.05 0.18 Q12 1 0.5240 0.2389 0.5078 11.00000 0.05 0.18 Q13 1 0.5956 0.2040 0.4361 11.00000 0.05 0.18 Q14 1 0.4872 0.2430 0.6627 11.00000 0.05 0.17 Q15 1 0.6596 0.4431 0.5379 11.00000 0.05 0.17 Q16 1 0.5170 0.1548 0.4032 11.00000 0.05 0.17 Q17 1 0.6095 0.3127 0.8034 11.00000 0.05 0.17 Q18 1 0.4957 0.3314 0.5999 11.00000 0.05 0.17 Q19 1 0.5813 0.1683 0.3209 11.00000 0.05 0.17 Q20 1 0.5153 0.1925 0.4583 11.00000 0.05 0.17 ; _shelx_res_checksum 4485 _shelxl_version_number 2.014 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 0.37750(10) 0.2693(2) 0.47019(5) 0.0430(4) Uani d 1 . . C C1 0.55701(14) 0.2194(3) 0.67830(8) 0.0338(4) Uani d 1 . . C C2 0.52205(14) 0.2311(3) 0.63087(8) 0.0367(5) Uani d 1 . . C C3 0.47789(15) 0.2434(3) 0.57535(7) 0.0389(5) Uani d 1 . . H H3 0.4041 0.2525 0.5676 0.047 Uiso calc 1 . . C C4 0.53249(14) 0.2433(3) 0.53268(7) 0.0333(4) Uani d 1 . . C C5 0.47354(14) 0.2606(3) 0.47740(7) 0.0336(4) Uani d 1 . . C C6 0.53363(14) 0.2657(3) 0.43039(7) 0.0415(5) Uani d 1 . . C C7 0.48361(14) 0.2570(3) 0.38011(7) 0.0331(4) Uani d 1 . . H H7 0.4096 0.2511 0.3761 0.040 Uiso calc 1 . . C C8 0.53114(14) 0.2557(3) 0.33169(7) 0.0335(4) Uani d 1 . . C C9 0.57153(14) 0.2512(2) 0.29079(7) 0.0323(4) Uani d 1 . . C C10 0.59790(14) 0.2086(2) 0.73488(7) 0.0313(4) Uani d 1 . . C C11 0.55096(15) 0.3125(3) 0.77338(8) 0.0384(5) Uani d 1 . . H H11 0.4908 0.3879 0.7619 0.046 Uiso calc 1 . . C C12 0.59114(16) 0.3064(3) 0.82770(8) 0.0438(5) Uani d 1 . . H H12 0.5589 0.3781 0.8535 0.053 Uiso calc 1 . . C C13 0.67802(16) 0.1966(3) 0.84486(8) 0.0440(5) Uani d 1 . . H H13 0.7063 0.1941 0.8824 0.053 Uiso calc 1 . . C C14 0.72383(15) 0.0905(3) 0.80746(8) 0.0455(5) Uani d 1 . . H H14 0.7827 0.0124 0.8195 0.055 Uiso calc 1 . . C C15 0.68492(14) 0.0967(3) 0.75281(8) 0.0390(5) Uani d 1 . . H H15 0.7176 0.0244 0.7273 0.047 Uiso calc 1 . . C C16 0.64889(14) 0.2301(3) 0.54116(8) 0.0479(5) Uani d 1 . . H H16A 0.6765 0.3435 0.5625 0.057 Uiso calc 1 . . H H16B 0.6689 0.1150 0.5636 0.057 Uiso calc 1 . . C C17 0.70079(15) 0.2195(4) 0.49164(8) 0.0528(6) Uani d 1 . . C C19 0.61877(14) 0.2410(2) 0.24173(7) 0.0307(4) Uani d 1 . . C C20 0.56410(15) 0.1614(3) 0.19490(8) 0.0438(5) Uani d 1 . . H H20 0.4946 0.1178 0.1951 0.053 Uiso calc 1 . . C C21 0.61104(18) 0.1457(3) 0.14801(8) 0.0574(6) Uani d 1 . . H H21 0.5739 0.0893 0.1162 0.069 Uiso calc 1 . . C C22 0.71109(18) 0.2112(3) 0.14710(9) 0.0540(6) Uani d 1 . . H H22 0.7425 0.2014 0.1146 0.065 Uiso calc 1 . . C C23 0.76561(16) 0.2908(3) 0.19325(9) 0.0480(5) Uani d 1 . . H H23 0.8347 0.3360 0.1925 0.058 Uiso calc 1 . . C C24 0.72047(15) 0.3053(3) 0.24064(8) 0.0390(5) Uani d 1 . . H H24 0.7588 0.3591 0.2725 0.047 Uiso calc 1 . . C C25 0.82077(14) 0.2134(3) 0.50075(8) 0.0430(5) Uani d 1 . . C C18 0.6479(2) 0.3162(6) 0.44357(11) 0.0436(7) Uani d 0.7 A 1 H H18A 0.6836 0.2830 0.4118 0.052 Uiso calc 0.7 A 1 H H18B 0.6543 0.4567 0.4492 0.052 Uiso calc 0.7 A 1 C C26 0.8553(3) 0.4235(6) 0.50859(15) 0.0593(11) Uani d 0.6 B 1 H H26A 0.8313 0.4964 0.4753 0.089 Uiso calc 0.6 B 1 H H26B 0.9315 0.4295 0.5161 0.089 Uiso calc 0.6 B 1 H H26C 0.8251 0.4789 0.5394 0.089 Uiso calc 0.6 B 1 C C27 0.8630(3) 0.1323(8) 0.44951(16) 0.0693(12) Uani d 0.6 B 1 H H27A 0.8392 -0.0005 0.4433 0.104 Uiso calc 0.6 B 1 H H27B 0.9394 0.1353 0.4553 0.104 Uiso calc 0.6 B 1 H H27C 0.8371 0.2108 0.4176 0.104 Uiso calc 0.6 B 1 C C28 0.8626(3) 0.0952(7) 0.55006(16) 0.0625(11) Uani d 0.6 B 1 H H28A 0.8408 0.1529 0.5829 0.094 Uiso calc 0.6 B 1 H H28B 0.9389 0.0919 0.5537 0.094 Uiso calc 0.6 B 1 H H28C 0.8352 -0.0359 0.5457 0.094 Uiso calc 0.6 B 1 C C18A 0.6494(4) 0.1728(10) 0.4419(2) 0.0265(13) Uani d 0.3 A 2 H H18C 0.6436 0.0312 0.4392 0.032 Uiso calc 0.3 A 2 H H18D 0.6907 0.2173 0.4134 0.032 Uiso calc 0.3 A 2 C C26A 0.8747(5) 0.2903(12) 0.5563(3) 0.079(2) Uani d 0.4 B 2 H H26D 0.8661 0.4300 0.5576 0.118 Uiso calc 0.4 B 2 H H26E 0.9492 0.2589 0.5603 0.118 Uiso calc 0.4 B 2 H H26F 0.8431 0.2307 0.5860 0.118 Uiso calc 0.4 B 2 C C27A 0.8751(5) 0.3016(11) 0.4568(3) 0.0715(19) Uani d 0.4 B 2 H H27D 0.8464 0.2477 0.4213 0.107 Uiso calc 0.4 B 2 H H27E 0.9499 0.2738 0.4641 0.107 Uiso calc 0.4 B 2 H H27F 0.8643 0.4410 0.4564 0.107 Uiso calc 0.4 B 2 C C28A 0.8410(4) -0.0044(8) 0.5024(3) 0.0574(15) Uani d 0.4 B 2 H H28D 0.7999 -0.0647 0.5282 0.086 Uiso calc 0.4 B 2 H H28E 0.9153 -0.0285 0.5140 0.086 Uiso calc 0.4 B 2 H H28F 0.8208 -0.0587 0.4659 0.086 Uiso calc 0.4 B 2 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 0.0313(7) 0.0606(9) 0.0387(8) 0.0078(7) 0.0106(6) 0.0009(6) C1 0.0375(10) 0.0309(10) 0.0363(12) -0.0036(8) 0.0175(9) -0.0015(8) C2 0.0390(11) 0.0410(12) 0.0333(11) -0.0039(9) 0.0169(9) -0.0004(9) C3 0.0368(10) 0.0483(12) 0.0339(11) 0.0001(10) 0.0128(8) 0.0012(9) C4 0.0351(10) 0.0367(11) 0.0298(10) -0.0002(9) 0.0105(8) 0.0003(8) C5 0.0328(10) 0.0371(11) 0.0324(10) 0.0048(9) 0.0105(8) 0.0018(8) C6 0.0318(10) 0.0633(14) 0.0310(11) 0.0050(10) 0.0104(8) 0.0051(9) C7 0.0325(10) 0.0338(11) 0.0332(10) 0.0071(8) 0.0058(8) 0.0024(8) C8 0.0359(10) 0.0330(11) 0.0307(10) 0.0061(9) 0.0015(8) 0.0024(8) C9 0.0362(10) 0.0276(10) 0.0326(10) 0.0031(8) 0.0030(8) 0.0030(8) C10 0.0350(10) 0.0284(10) 0.0322(10) -0.0047(8) 0.0111(8) -0.0019(8) C11 0.0417(11) 0.0366(11) 0.0379(11) 0.0064(9) 0.0094(9) -0.0001(9) C12 0.0525(13) 0.0466(13) 0.0346(11) 0.0046(10) 0.0143(10) -0.0074(9) C13 0.0482(12) 0.0477(13) 0.0351(11) -0.0008(11) 0.0020(9) -0.0023(9) C14 0.0405(12) 0.0426(12) 0.0519(14) 0.0065(10) 0.0004(10) -0.0048(10) C15 0.0381(11) 0.0405(12) 0.0402(12) 0.0016(9) 0.0119(9) -0.0102(9) C16 0.0331(11) 0.0770(16) 0.0345(11) -0.0006(11) 0.0081(8) 0.0043(10) C17 0.0287(10) 0.1027(19) 0.0285(11) 0.0149(11) 0.0098(8) 0.0147(11) C19 0.0351(10) 0.0275(10) 0.0305(10) 0.0041(8) 0.0082(8) 0.0030(8) C20 0.0388(11) 0.0545(13) 0.0385(12) -0.0057(10) 0.0063(9) -0.0026(9) C21 0.0602(15) 0.0797(18) 0.0334(12) -0.0090(13) 0.0102(10) -0.0126(11) C22 0.0618(15) 0.0611(15) 0.0439(13) -0.0021(12) 0.0250(11) -0.0062(11) C23 0.0452(12) 0.0433(13) 0.0597(14) -0.0051(10) 0.0229(11) 0.0006(10) C24 0.0422(12) 0.0336(11) 0.0414(12) -0.0029(9) 0.0069(9) -0.0044(8) C25 0.0300(10) 0.0619(14) 0.0385(11) 0.0029(10) 0.0093(8) 0.0091(10) C18 0.0341(17) 0.063(2) 0.0356(17) 0.0014(17) 0.0129(13) 0.0104(16) C26 0.0322(19) 0.089(3) 0.057(2) -0.0208(19) 0.0070(17) 0.016(2) C27 0.042(2) 0.103(3) 0.068(3) 0.025(2) 0.0232(19) 0.004(3) C28 0.035(2) 0.090(3) 0.062(3) 0.017(2) 0.0027(18) 0.031(2) C18A 0.019(3) 0.027(3) 0.035(4) 0.002(3) 0.013(3) -0.009(3) C26A 0.049(3) 0.105(5) 0.080(4) -0.008(4) 0.000(3) -0.025(4) C27A 0.041(3) 0.084(4) 0.093(4) -0.004(3) 0.021(3) 0.023(4) C28A 0.033(3) 0.062(4) 0.077(4) 0.009(3) 0.012(3) 0.004(3) 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 C2 C1 C10 . . 179.1(2) C1 C2 C3 . . 178.31(19) C2 C3 H3 . . 117.5 C4 C3 C2 . . 124.98(17) C4 C3 H3 . . 117.5 C3 C4 C5 . . 117.67(16) C3 C4 C16 . . 121.00(16) C5 C4 C16 . . 121.31(15) O1 C5 C4 . . 121.52(15) O1 C5 C6 . . 120.67(16) C4 C5 C6 . . 117.81(15) C5 C6 C18 . . 115.94(18) C5 C6 C18A . . 115.0(2) C7 C6 C5 . . 119.54(17) C7 C6 C18 . . 123.61(18) C7 C6 C18A . . 118.1(2) C6 C7 H7 . . 117.3 C6 C7 C8 . . 125.48(17) C8 C7 H7 . . 117.3 C9 C8 C7 . . 178.87(19) C8 C9 C19 . . 178.5(2) C11 C10 C1 . . 120.08(17) C15 C10 C1 . . 121.23(16) C15 C10 C11 . . 118.69(16) C10 C11 H11 . . 119.7 C12 C11 C10 . . 120.50(18) C12 C11 H11 . . 119.7 C11 C12 H12 . . 119.9 C11 C12 C13 . . 120.23(18) C13 C12 H12 . . 119.9 C12 C13 H13 . . 120.1 C14 C13 C12 . . 119.85(19) C14 C13 H13 . . 120.1 C13 C14 H14 . . 119.8 C15 C14 C13 . . 120.49(19) C15 C14 H14 . . 119.8 C10 C15 H15 . . 119.9 C14 C15 C10 . . 120.22(17) C14 C15 H15 . . 119.9 C4 C16 H16A . . 108.1 C4 C16 H16B . . 108.1 H16A C16 H16B . . 107.3 C17 C16 C4 . . 116.69(16) C17 C16 H16A . . 108.1 C17 C16 H16B . . 108.1 C16 C17 C25 . . 116.29(16) C18 C17 C16 . . 115.98(19) C18 C17 C25 . . 119.12(18) C18A C17 C16 . . 122.8(3) C18A C17 C25 . . 119.2(3) C20 C19 C9 . . 119.90(17) C20 C19 C24 . . 119.25(16) C24 C19 C9 . . 120.82(16) C19 C20 H20 . . 120.1 C21 C20 C19 . . 119.88(19) C21 C20 H20 . . 120.1 C20 C21 H21 . . 119.7 C22 C21 C20 . . 120.5(2) C22 C21 H21 . . 119.7 C21 C22 H22 . . 120.0 C23 C22 C21 . . 119.93(19) C23 C22 H22 . . 120.0 C22 C23 H23 . . 119.8 C22 C23 C24 . . 120.33(19) C24 C23 H23 . . 119.8 C19 C24 H24 . . 120.0 C23 C24 C19 . . 120.07(18) C23 C24 H24 . . 120.0 C17 C25 C27 . . 110.5(2) C17 C25 C26A . . 116.5(3) C26 C25 C17 . . 105.3(2) C26 C25 C27 . . 108.7(3) C28 C25 C17 . . 112.2(2) C28 C25 C26 . . 110.6(3) C28 C25 C27 . . 109.5(3) C27A C25 C17 . . 116.3(3) C27A C25 C26A . . 107.5(4) C27A C25 C28A . . 109.1(4) C28A C25 C17 . . 101.3(3) C28A C25 C26A . . 105.2(4) C6 C18 H18A . . 108.7 C6 C18 H18B . . 108.7 C17 C18 C6 . . 114.0(2) C17 C18 H18A . . 108.7 C17 C18 H18B . . 108.7 H18A C18 H18B . . 107.6 C25 C26 H26A . . 109.5 C25 C26 H26B . . 109.5 C25 C26 H26C . . 109.5 H26A C26 H26B . . 109.5 H26A C26 H26C . . 109.5 H26B C26 H26C . . 109.5 C25 C27 H27A . . 109.5 C25 C27 H27B . . 109.5 C25 C27 H27C . . 109.5 H27A C27 H27B . . 109.5 H27A C27 H27C . . 109.5 H27B C27 H27C . . 109.5 C25 C28 H28A . . 109.5 C25 C28 H28B . . 109.5 C25 C28 H28C . . 109.5 H28A C28 H28B . . 109.5 H28A C28 H28C . . 109.5 H28B C28 H28C . . 109.5 C6 C18A H18C . . 109.0 C6 C18A H18D . . 109.0 C17 C18A C6 . . 113.1(4) C17 C18A H18C . . 109.0 C17 C18A H18D . . 109.0 H18C C18A H18D . . 107.8 C25 C26A H26D . . 109.5 C25 C26A H26E . . 109.5 C25 C26A H26F . . 109.5 H26D C26A H26E . . 109.5 H26D C26A H26F . . 109.5 H26E C26A H26F . . 109.5 C25 C27A H27D . . 109.5 C25 C27A H27E . . 109.5 C25 C27A H27F . . 109.5 H27D C27A H27E . . 109.5 H27D C27A H27F . . 109.5 H27E C27A H27F . . 109.5 C25 C28A H28D . . 109.5 C25 C28A H28E . . 109.5 C25 C28A H28F . . 109.5 H28D C28A H28E . . 109.5 H28D C28A H28F . . 109.5 H28E C28A H28F . . 109.5 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance O1 C5 . 1.233(2) C1 C2 . 1.201(2) C1 C10 . 1.430(3) C2 C3 . 1.416(3) C3 H3 . 0.9500 C3 C4 . 1.346(2) C4 C5 . 1.478(2) C4 C16 . 1.496(2) C5 C6 . 1.483(2) C6 C7 . 1.323(2) C6 C18 . 1.513(3) C6 C18A . 1.622(6) C7 H7 . 0.9500 C7 C8 . 1.417(2) C8 C9 . 1.200(2) C9 C19 . 1.431(2) C10 C11 . 1.398(2) C10 C15 . 1.392(3) C11 H11 . 0.9500 C11 C12 . 1.374(3) C12 H12 . 0.9500 C12 C13 . 1.378(3) C13 H13 . 0.9500 C13 C14 . 1.378(3) C14 H14 . 0.9500 C14 C15 . 1.378(3) C15 H15 . 0.9500 C16 H16A . 0.9900 C16 H16B . 0.9900 C16 C17 . 1.475(2) C17 C25 . 1.539(3) C17 C18 . 1.455(3) C17 C18A . 1.355(6) C19 C20 . 1.388(3) C19 C24 . 1.394(3) C20 H20 . 0.9500 C20 C21 . 1.384(3) C21 H21 . 0.9500 C21 C22 . 1.376(3) C22 H22 . 0.9500 C22 C23 . 1.375(3) C23 H23 . 0.9500 C23 C24 . 1.381(3) C24 H24 . 0.9500 C25 C26 . 1.534(4) C25 C27 . 1.552(4) C25 C28 . 1.509(4) C25 C26A . 1.549(6) C25 C27A . 1.502(6) C25 C28A . 1.538(6) C18 H18A . 0.9900 C18 H18B . 0.9900 C26 H26A . 0.9800 C26 H26B . 0.9800 C26 H26C . 0.9800 C27 H27A . 0.9800 C27 H27B . 0.9800 C27 H27C . 0.9800 C28 H28A . 0.9800 C28 H28B . 0.9800 C28 H28C . 0.9800 C18A H18C . 0.9900 C18A H18D . 0.9900 C26A H26D . 0.9800 C26A H26E . 0.9800 C26A H26F . 0.9800 C27A H27D . 0.9800 C27A H27E . 0.9800 C27A H27F . 0.9800 C28A H28D . 0.9800 C28A H28E . 0.9800 C28A H28F . 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 O1 C5 C6 C7 . . . . -7.9(3) O1 C5 C6 C18 . . . . 161.6(2) O1 C5 C6 C18A . . . . -157.3(3) C1 C10 C11 C12 . . . . -178.50(17) C1 C10 C15 C14 . . . . 179.11(18) C2 C3 C4 C5 . . . . -178.96(17) C2 C3 C4 C16 . . . . -0.2(3) C3 C4 C5 O1 . . . . -2.1(3) C3 C4 C5 C6 . . . . 178.41(18) C3 C4 C16 C17 . . . . 176.5(2) C4 C5 C6 C7 . . . . 171.65(17) C4 C5 C6 C18 . . . . -18.9(3) C4 C5 C6 C18A . . . . 22.2(3) C4 C16 C17 C25 . . . . 177.85(19) C4 C16 C17 C18 . . . . 30.2(3) C4 C16 C17 C18A . . . . -17.1(5) C5 C4 C16 C17 . . . . -4.8(3) C5 C6 C7 C8 . . . . -178.37(17) C5 C6 C18 C17 . . . . 44.0(3) C5 C6 C18A C17 . . . . -41.4(5) C7 C6 C18 C17 . . . . -147.0(2) C7 C6 C18A C17 . . . . 168.7(3) C9 C19 C20 C21 . . . . -177.85(19) C9 C19 C24 C23 . . . . 178.68(17) C10 C11 C12 C13 . . . . -0.4(3) C11 C10 C15 C14 . . . . -0.4(3) C11 C12 C13 C14 . . . . -0.9(3) C12 C13 C14 C15 . . . . 1.5(3) C13 C14 C15 C10 . . . . -0.9(3) C15 C10 C11 C12 . . . . 1.0(3) C16 C4 C5 O1 . . . . 179.17(18) C16 C4 C5 C6 . . . . -0.3(3) C16 C17 C25 C26 . . . . -82.6(3) C16 C17 C25 C27 . . . . 160.2(3) C16 C17 C25 C28 . . . . 37.7(3) C16 C17 C25 C26A . . . . -21.1(5) C16 C17 C25 C27A . . . . -149.5(4) C16 C17 C25 C28A . . . . 92.4(3) C16 C17 C18 C6 . . . . -49.9(4) C16 C17 C18A C6 . . . . 39.1(6) C19 C20 C21 C22 . . . . -1.0(3) C20 C19 C24 C23 . . . . 0.5(3) C20 C21 C22 C23 . . . . 0.8(4) C21 C22 C23 C24 . . . . 0.1(3) C22 C23 C24 C19 . . . . -0.7(3) C24 C19 C20 C21 . . . . 0.4(3) C25 C17 C18 C6 . . . . 163.5(2) C25 C17 C18A C6 . . . . -156.3(3) C18 C6 C7 C8 . . . . 13.0(3) C18 C6 C18A C17 . . . . 59.2(4) C18 C17 C25 C26 . . . . 64.0(3) C18 C17 C25 C27 . . . . -53.2(4) C18 C17 C25 C28 . . . . -175.7(3) C18 C17 C25 C26A . . . . 125.4(4) C18 C17 C25 C27A . . . . -3.0(5) C18 C17 C25 C28A . . . . -121.1(3) C18 C17 C18A C6 . . . . -54.2(4) C18A C6 C7 C8 . . . . -29.9(4) C18A C6 C18 C17 . . . . -53.7(4) C18A C17 C25 C26 . . . . 111.9(4) C18A C17 C25 C27 . . . . -5.4(5) C18A C17 C25 C28 . . . . -127.8(4) C18A C17 C25 C26A . . . . 173.3(5) C18A C17 C25 C27A . . . . 44.9(6) C18A C17 C25 C28A . . . . -73.2(5) C18A C17 C18 C6 . . . . 61.1(4) _cod_database_fobs_code 2021677