#------------------------------------------------------------------------------ #$Date: 2025-04-18 03:53:35 +0200 (Fri, 18 Apr 2025) $ #$Revision: 299328 $ #$URL: svn://www.crystallography.net/cod/cif/2/02/34/2023474.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_2023474 loop_ _publ_author_name 'K\"onig, Julien A.' 'Morgenstern, Bernd' 'Jauch, Johann' _publ_section_title ; Synthesis and crystal structure analysis of substituted bicyclo[3.3.1]nonanones ; _journal_coeditor_code EV2016 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E Crystallographic Communications' _journal_paper_doi 10.1107/S2056989025003299 _journal_volume 81 _journal_year 2025 _chemical_formula_iupac 'C22 H32 O3' _chemical_formula_moiety 'C22 H32 O3' _chemical_formula_sum 'C22 H32 O3' _chemical_formula_weight 344.47 _chemical_name_systematic 4-Methoxy-6-methyl-1-(3-methylbut-2-en-1-yl)-6-(4-methylpent-3-en-1-yl)bicyclo[3.3.1]non-3-ene-2,9-dione _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 _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-2019/3 _cell_angle_alpha 90 _cell_angle_beta 101.7020(10) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 14.1871(6) _cell_length_b 6.3306(2) _cell_length_c 22.4159(8) _cell_measurement_reflns_used 5403 _cell_measurement_temperature 133(2) _cell_measurement_theta_max 26.98 _cell_measurement_theta_min 2.87 _cell_volume 1971.39(13) _computing_cell_refinement ; SAINT (Bruker, 2021) ; _computing_data_collection ; APEX4 (Bruker, 2021) ; _computing_data_reduction ; SAINT (Bruker, 2021) ; _computing_molecular_graphics ; DIAMOND (Brandenburg, 2020) ; _computing_publication_material ; publCIF (Westrip, 2010) ; _computing_structure_refinement ; SHELXL2019 (Sheldrick, 2015b) and ShelXle (H\"ubschle et al., 2011) ; _computing_structure_solution ; SHELXT2018 (Sheldrick, 2015a) ; _diffrn_ambient_temperature 133(2) _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.998 _diffrn_measurement_device_type 'Bruker D8 VENTURE PHOTON II' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0671 _diffrn_reflns_av_unetI/netI 0.0385 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_k_max 7 _diffrn_reflns_limit_k_min -8 _diffrn_reflns_limit_l_max 28 _diffrn_reflns_limit_l_min -28 _diffrn_reflns_number 28995 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.132 _diffrn_reflns_theta_min 2.871 _diffrn_source 'INCOATEC I\^A\mS microfocus sealed tube' _exptl_absorpt_coefficient_mu 0.075 _exptl_absorpt_correction_T_max 0.7455 _exptl_absorpt_correction_T_min 0.6873 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; (SADABS; Krause et al., 2015) ; _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.161 _exptl_crystal_description plate _exptl_crystal_F_000 752 _exptl_crystal_size_max 0.180 _exptl_crystal_size_mid 0.140 _exptl_crystal_size_min 0.040 _refine_diff_density_max 0.279 _refine_diff_density_min -0.218 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.050 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 232 _refine_ls_number_reflns 4348 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.050 _refine_ls_R_factor_all 0.0685 _refine_ls_R_factor_gt 0.0455 _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^)+(0.0448P)^2^+0.8443P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1024 _refine_ls_wR_factor_ref 0.1159 _reflns_number_gt 3271 _reflns_number_total 4348 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file ev2016.cif _cod_data_source_block 3 _cod_original_sg_symbol_H-M 'P 21/n' _cod_database_code 2023474 _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 0.987 _shelx_estimated_absorpt_t_max 0.997 _shelx_hkl_file ; -2 0 0 110.59 6.50 -2 0 0 147.59 6.80 -2 0 0 126.89 6.10 2 0 0 128.29 6.90 2 0 0 117.69 5.60 2 0 0 122.39 6.00 3 0 0 0.00 2.60 -3 0 0 1.70 2.70 3 0 0 1.00 2.30 -3 0 0 0.30 2.00 -3 0 0 2.10 3.10 4 0 0 5582.64 125.89 -4 0 0 5369.16 124.79 -4 0 0 5148.88 120.99 4 0 0 5397.26 121.19 -4 0 0 5212.08 121.39 4 0 0 5145.79 121.39 5 0 0 2.00 2.80 -5 0 0 -2.70 3.70 -5 0 0 0.60 2.50 5 0 0 0.80 3.70 -5 0 0 0.50 3.20 -6 0 0 5640.84 133.59 -6 0 0 5763.92 138.79 -6 0 0 5523.55 133.59 6 0 0 5973.40 138.59 6 0 0 5594.74 133.09 -7 0 0 0.60 3.80 -7 0 0 2.90 4.70 7 0 0 3.80 5.60 7 0 0 0.40 3.60 -7 0 0 10.60 7.50 -8 0 0 197.08 14.70 8 0 0 250.77 17.80 8 0 0 231.48 14.50 -8 0 0 208.28 18.10 -8 0 0 220.08 14.30 9 0 0 3.20 4.20 -9 0 0 0.30 4.40 -9 0 0 5.70 6.30 -9 0 0 -2.50 3.60 9 0 0 -3.00 3.70 -10 0 0 183.28 15.00 -10 0 0 210.88 20.00 10 0 0 192.88 14.90 -10 0 0 167.68 16.30 10 0 0 190.08 17.20 11 0 0 -1.00 3.80 -11 0 0 1.40 6.50 -11 0 0 3.50 4.90 11 0 0 0.20 5.70 -11 0 0 6.10 6.00 12 0 0 1.40 4.50 12 0 0 -0.80 6.70 -12 0 0 6.70 8.40 -12 0 0 5.50 5.60 -12 0 0 12.90 7.70 -13 0 0 4.70 10.00 -13 0 0 2.30 4.80 -13 0 0 -7.60 6.10 13 0 0 2.40 5.80 13 0 0 8.30 8.10 -14 0 0 20.10 7.60 14 0 0 35.00 10.50 -14 0 0 46.70 12.40 14 0 0 39.00 9.70 -14 0 0 46.60 14.00 -15 0 0 -4.00 7.30 15 0 0 8.90 8.00 -15 0 0 16.30 9.80 -15 0 0 3.00 7.00 16 0 0 79.79 16.60 -16 0 0 80.39 16.30 -16 0 0 95.09 20.10 -17 0 0 10.40 11.30 -17 0 0 -7.00 6.20 0 -1 0 1.30 1.00 0 -1 0 -0.70 1.50 0 -1 0 2.40 1.00 0 -1 0 -0.70 1.40 1 -1 0 3119.09 71.99 -1 -1 0 3017.10 71.89 -1 -1 0 3081.39 68.89 1 -1 0 3194.18 70.29 -1 1 0 3304.87 69.89 1 1 0 3077.59 68.99 1 1 0 3046.00 71.99 2 -1 0 131.39 8.80 -2 -1 0 135.09 6.40 -2 -1 0 135.89 5.60 -2 -1 0 125.29 7.30 2 -1 0 125.99 7.30 2 1 0 123.99 6.20 -2 1 0 135.19 7.40 -2 1 0 147.59 9.20 2 1 0 123.49 8.50 3 -1 0 117.29 8.00 3 -1 0 111.69 7.40 -3 -1 0 127.89 6.60 3 -1 0 103.19 8.90 -3 -1 0 124.79 7.60 3 1 0 118.49 7.20 -3 1 0 121.19 9.30 -4 -1 0 276.47 12.00 -4 -1 0 303.27 13.90 4 -1 0 318.67 14.20 4 -1 0 299.67 13.30 -4 -1 0 297.77 12.90 -4 1 0 328.57 13.90 4 1 0 320.17 13.40 4 1 0 297.17 13.20 -4 1 0 296.57 16.00 5 -1 0 82.69 7.70 5 -1 0 87.89 11.30 -5 -1 0 70.99 9.00 -5 -1 0 74.19 7.30 -5 -1 0 75.89 7.50 5 1 0 94.49 8.10 -5 1 0 56.79 9.10 5 1 0 90.69 8.30 -5 1 0 84.99 9.40 -5 1 0 76.69 7.90 -6 -1 0 203.18 12.50 6 -1 0 212.18 12.90 6 -1 0 217.88 16.70 -6 -1 0 196.18 12.50 -6 -1 0 218.08 15.10 -6 1 0 222.18 14.20 6 1 0 206.78 12.60 -6 1 0 217.68 16.70 6 1 0 218.08 14.00 7 -1 0 1525.85 45.20 -7 -1 0 1499.75 44.30 -7 -1 0 1498.25 48.40 -7 -1 0 1520.05 44.90 7 -1 0 1530.25 50.89 7 1 0 1476.15 45.00 7 1 0 1525.55 46.80 -7 1 0 1463.05 45.60 -7 1 0 1464.75 50.89 -8 -1 0 14.70 5.90 8 -1 0 8.20 4.00 8 -1 0 23.40 7.60 -8 -1 0 13.70 5.30 -8 -1 0 22.00 7.30 -8 1 0 11.20 7.40 8 1 0 5.70 3.50 -8 1 0 8.30 5.40 -8 1 0 6.20 3.80 8 1 0 18.00 6.60 9 -1 0 16.40 7.30 -9 -1 0 20.60 5.80 -9 -1 0 13.10 6.00 -9 -1 0 29.90 8.90 9 -1 0 32.60 6.70 9 1 0 38.50 9.00 -9 1 0 22.00 7.20 -9 1 0 25.10 5.90 9 1 0 21.60 5.80 -9 1 0 23.20 8.50 10 -1 0 -2.80 4.80 -10 -1 0 0.10 3.90 -10 -1 0 2.10 6.60 -10 -1 0 2.20 5.40 10 -1 0 -1.00 3.50 10 1 0 1.50 4.00 10 1 0 1.00 4.80 -10 1 0 -3.40 5.50 -10 1 0 4.10 4.90 -10 1 0 4.80 5.20 11 -1 0 23.70 9.20 -11 -1 0 30.40 8.10 -11 -1 0 36.20 9.00 -11 -1 0 35.20 11.00 11 -1 0 30.20 7.90 -11 1 0 45.00 12.30 -11 1 0 18.70 7.90 11 1 0 23.20 6.90 11 1 0 14.30 7.50 -11 1 0 37.10 9.40 -12 -1 0 77.39 15.60 12 -1 0 56.49 9.80 -12 -1 0 99.09 14.70 -12 -1 0 112.69 15.50 12 -1 0 80.49 16.00 -12 1 0 74.49 11.70 12 1 0 86.29 13.80 -12 1 0 86.19 14.20 -12 1 0 86.29 17.60 12 1 0 68.69 13.10 13 -1 0 9.90 10.30 -13 -1 0 36.50 12.30 -13 -1 0 20.10 6.80 13 -1 0 19.90 8.80 -13 -1 0 31.80 9.90 13 1 0 24.10 7.60 -13 1 0 26.80 9.80 -13 1 0 34.80 9.50 13 1 0 15.20 8.60 -13 1 0 36.20 12.30 -14 -1 0 -4.70 6.80 -14 -1 0 -7.60 5.50 14 -1 0 11.00 6.90 -14 -1 0 5.50 6.60 14 -1 0 -9.50 5.90 14 1 0 -3.50 4.90 14 1 0 25.40 9.30 -14 1 0 8.70 9.60 -14 1 0 13.10 8.10 -15 -1 0 -4.00 7.00 15 -1 0 -0.20 6.90 -15 -1 0 10.80 7.60 -15 -1 0 14.30 9.10 15 -1 0 11.80 7.50 -15 1 0 13.20 8.50 15 1 0 -1.90 7.60 15 1 0 10.70 6.50 -15 1 0 20.00 9.30 -15 1 0 34.30 12.40 -16 -1 0 8.50 9.20 -16 -1 0 -3.00 9.50 -16 -1 0 18.80 8.60 16 -1 0 7.30 12.80 -16 1 0 18.50 12.90 16 1 0 16.30 9.90 -16 1 0 11.40 7.60 -17 -1 0 -1.30 10.50 17 -1 0 -0.60 9.20 -17 1 0 7.20 12.20 0 -2 0 657.73 17.00 0 -2 0 636.24 19.40 0 -2 0 627.24 18.90 1 -2 0 2500.95 58.89 1 -2 0 2386.56 61.39 -1 -2 0 2648.64 57.99 -1 2 0 2368.96 56.49 -1 2 0 2463.95 56.39 1 2 0 2661.93 58.19 -1 2 0 2489.55 61.29 -2 -2 0 695.73 24.30 -2 -2 0 754.42 19.90 2 -2 0 715.13 24.60 2 -2 0 748.53 22.60 -2 -2 0 717.23 18.00 -2 2 0 709.13 20.70 2 2 0 756.12 20.10 3 -2 0 1435.96 40.10 -3 -2 0 1465.75 37.00 3 -2 0 1382.06 42.60 -3 -2 0 1435.76 41.20 -3 -2 0 1430.16 35.10 -3 2 0 1495.55 43.40 -3 2 0 1461.35 38.50 3 2 0 1446.16 42.10 3 2 0 1490.55 36.80 -4 -2 0 27.90 5.10 -4 -2 0 37.70 6.60 4 -2 0 38.90 7.80 -4 -2 0 45.60 5.60 -4 2 0 64.09 8.10 4 2 0 44.80 5.50 4 2 0 34.20 6.80 -5 -2 0 3.00 3.90 -5 -2 0 -2.60 3.00 5 -2 0 4.70 3.50 5 -2 0 2.50 6.70 -5 -2 0 5.60 4.20 -5 2 0 0.50 4.00 5 2 0 1.80 3.40 5 2 0 0.20 3.90 -5 2 0 -4.30 5.40 -6 -2 0 253.57 15.10 6 -2 0 229.18 14.50 6 -2 0 240.18 18.20 -6 -2 0 215.38 12.50 -6 -2 0 241.38 14.40 6 2 0 215.78 14.50 -6 2 0 231.28 18.30 -6 2 0 224.98 14.50 6 2 0 222.18 13.30 7 -2 0 1151.38 39.20 -7 -2 0 1184.58 38.70 7 -2 0 1220.78 44.80 -7 -2 0 1157.98 36.40 -7 -2 0 1196.38 39.90 7 2 0 1167.98 37.80 -7 2 0 1173.58 39.10 -7 2 0 1178.68 45.30 7 2 0 1178.48 40.10 -8 -2 0 -2.70 2.80 -8 -2 0 3.80 4.20 8 -2 0 -3.20 5.10 -8 -2 0 3.50 4.70 8 -2 0 -1.00 2.80 -8 2 0 -0.10 6.10 8 2 0 2.40 3.60 8 2 0 -0.80 3.20 -8 2 0 -0.20 4.40 -9 -2 0 24.30 7.70 -9 -2 0 40.80 8.40 9 -2 0 18.20 8.90 -9 -2 0 27.40 7.50 9 -2 0 24.70 6.70 9 2 0 24.60 7.40 9 2 0 30.50 7.40 -9 2 0 21.70 9.60 -10 -2 0 24.70 9.00 -10 -2 0 44.30 9.40 -10 -2 0 24.10 5.90 10 -2 0 49.80 11.80 10 -2 0 41.40 8.70 10 2 0 33.70 8.50 -10 2 0 41.00 12.40 -10 2 0 26.70 8.70 10 2 0 48.20 9.80 -11 -2 0 230.78 17.50 -11 -2 0 192.18 19.00 -11 -2 0 197.08 17.20 11 -2 0 190.48 16.10 11 -2 0 206.18 20.60 11 2 0 214.48 17.60 -11 2 0 188.58 17.80 -11 2 0 215.08 22.20 11 2 0 221.98 18.00 -12 -2 0 140.79 15.30 12 -2 0 174.28 16.10 -12 -2 0 112.99 17.30 12 -2 0 115.59 21.60 -12 -2 0 162.18 16.50 12 2 0 143.59 15.80 -12 2 0 211.18 26.40 12 2 0 155.08 16.50 -12 2 0 153.68 18.50 -13 -2 0 20.90 10.40 13 -2 0 33.30 12.10 -13 -2 0 36.40 9.20 13 -2 0 10.60 6.70 -13 -2 0 36.00 9.70 -13 2 0 12.30 8.00 13 2 0 36.60 9.20 -13 2 0 24.90 11.90 13 2 0 26.60 8.40 14 -2 0 40.50 12.60 -14 -2 0 46.00 12.60 -14 -2 0 36.40 9.30 -14 -2 0 49.20 12.00 14 -2 0 29.10 9.00 -14 2 0 41.00 11.30 -14 2 0 37.40 13.80 14 2 0 20.50 8.70 14 2 0 48.10 12.00 15 -2 0 -14.20 4.50 -15 -2 0 -11.00 6.30 15 -2 0 13.80 9.10 -15 -2 0 -5.90 4.80 -15 -2 0 -16.30 7.50 15 2 0 -1.70 6.50 -15 2 0 -4.30 9.90 -15 2 0 1.00 6.80 15 2 0 8.70 6.70 -16 -2 0 12.20 7.90 -16 -2 0 -13.50 8.90 16 -2 0 16.20 11.20 -16 -2 0 30.10 14.00 -16 2 0 -6.30 8.20 17 -2 0 46.90 14.50 -17 -2 0 26.60 11.50 -17 -2 0 46.40 15.30 -17 2 0 56.39 19.50 0 -3 0 -82.39 38.70 0 3 0 92.89 52.09 1 -3 0 427.46 18.00 -1 -3 0 455.75 13.70 -1 -3 0 423.36 16.00 1 -3 0 436.66 18.80 -1 -3 0 445.56 15.50 2 -3 0 125.49 11.60 -2 -3 0 146.49 7.80 -2 -3 0 149.49 12.40 -2 -3 0 138.29 6.60 2 3 0 132.79 7.90 -2 3 0 153.58 12.10 -2 3 0 139.49 7.30 -3 -3 0 10.90 3.00 3 -3 0 8.60 5.60 -3 -3 0 8.80 3.40 -3 -3 0 6.90 5.20 -3 3 0 11.90 4.00 3 3 0 11.00 3.40 -4 -3 0 4.40 4.10 -4 -3 0 6.30 3.80 4 -3 0 4.90 5.80 -4 -3 0 7.70 3.40 4 3 0 7.70 3.50 -4 3 0 8.50 5.50 -4 3 0 5.50 4.10 4 3 0 7.80 5.70 -5 -3 0 47.70 6.80 5 -3 0 45.00 9.90 -5 -3 0 43.50 5.90 -5 -3 0 51.39 9.40 5 3 0 48.60 8.40 -5 3 0 68.69 8.90 5 3 0 51.29 6.40 -5 3 0 43.90 9.20 6 -3 0 680.43 31.60 -6 -3 0 687.43 25.30 -6 -3 0 651.63 22.60 -6 -3 0 652.93 27.40 6 -3 0 679.43 28.50 -6 3 0 631.64 31.10 6 3 0 652.83 28.90 6 3 0 664.13 23.40 -6 3 0 638.64 25.30 7 -3 0 109.49 15.50 -7 -3 0 130.09 12.10 -7 -3 0 124.59 10.30 -7 -3 0 140.09 12.00 7 -3 0 139.09 12.90 7 3 0 141.89 13.40 -7 3 0 142.49 15.30 -7 3 0 149.69 12.50 7 3 0 127.29 10.30 -8 -3 0 -0.30 4.30 -8 -3 0 5.90 4.80 -8 -3 0 -2.60 3.50 8 -3 0 10.30 5.60 8 -3 0 1.90 7.10 8 3 0 2.70 3.60 -8 3 0 2.40 6.90 -8 3 0 4.90 5.10 -9 -3 0 150.38 13.80 -9 -3 0 135.59 12.50 -9 -3 0 124.49 13.80 9 -3 0 128.49 13.40 9 -3 0 161.18 18.40 -9 3 0 131.29 14.00 -9 3 0 144.79 20.50 9 3 0 147.49 12.80 9 3 0 143.59 14.70 -10 -3 0 10.80 6.20 10 -3 0 8.20 9.10 -10 -3 0 0.20 5.20 -10 -3 0 -0.10 3.90 10 -3 0 16.80 7.50 10 3 0 5.20 5.50 -10 3 0 5.50 8.00 -10 3 0 2.90 6.60 10 3 0 5.80 5.00 -11 -3 0 451.55 24.70 -11 -3 0 453.25 25.90 -11 -3 0 489.15 28.30 11 -3 0 426.86 30.80 11 -3 0 461.15 26.80 11 3 0 463.95 25.30 -11 3 0 490.45 34.40 11 3 0 491.45 28.90 -11 3 0 507.95 27.80 -12 -3 0 217.58 18.20 -12 -3 0 235.98 21.20 -12 -3 0 221.38 18.40 12 -3 0 219.58 22.50 12 -3 0 215.88 18.90 12 3 0 237.98 20.80 -12 3 0 223.98 19.90 12 3 0 193.08 17.40 -12 3 0 192.18 26.50 -13 -3 0 -0.80 6.70 -13 -3 0 -3.00 7.00 13 -3 0 5.30 9.60 -13 -3 0 17.80 7.10 13 -3 0 -5.30 4.20 -13 3 0 2.40 6.70 13 3 0 8.00 6.40 13 3 0 11.90 8.00 -13 3 0 7.00 10.20 -14 -3 0 -5.00 6.50 14 -3 0 5.80 6.00 -14 -3 0 11.00 6.90 14 -3 0 14.50 10.80 -14 -3 0 5.40 7.70 -14 3 0 -3.70 9.30 14 3 0 6.50 6.40 14 3 0 -3.10 5.40 -14 3 0 0.40 6.80 -15 -3 0 3.60 7.60 -15 -3 0 -4.10 7.90 15 -3 0 3.30 9.50 -15 -3 0 -3.20 5.20 15 3 0 9.80 8.60 -15 3 0 -11.20 10.00 16 -3 0 39.70 15.70 -16 -3 0 37.90 14.00 -16 -3 0 43.90 12.10 -16 3 0 23.90 14.70 0 -4 0 -4.00 3.00 0 -4 0 -4.30 3.80 -1 -4 0 995.90 29.90 1 -4 0 985.70 32.20 -1 -4 0 987.40 28.70 -1 -4 0 903.41 28.50 1 -4 0 961.80 32.50 2 -4 0 -2.60 3.90 -2 -4 0 6.10 2.90 -2 -4 0 4.90 3.50 -2 -4 0 6.60 2.90 -2 -4 0 9.10 5.20 -3 -4 0 114.19 7.30 3 -4 0 112.39 11.90 -3 -4 0 105.89 6.90 -3 -4 0 111.39 13.80 -3 4 0 117.99 6.70 -3 4 0 120.29 6.80 -4 -4 0 445.86 23.70 -4 -4 0 469.95 16.60 4 -4 0 420.66 23.20 -4 4 0 464.75 17.00 4 4 0 439.06 15.90 -5 -4 0 77.49 11.80 -5 -4 0 66.59 7.00 5 -4 0 87.19 13.00 -5 -4 0 69.49 7.40 5 4 0 74.49 7.10 -5 4 0 80.09 8.50 -5 4 0 76.59 12.50 6 -4 0 389.56 25.10 -6 -4 0 405.26 18.20 -6 -4 0 389.06 22.60 -6 -4 0 394.16 16.70 6 4 0 418.96 17.60 -6 4 0 420.36 19.30 -6 4 0 382.86 24.50 -7 -4 0 99.09 13.70 7 -4 0 82.99 14.20 7 -4 0 119.79 16.20 -7 -4 0 77.89 9.60 -7 -4 0 80.09 9.10 -7 4 0 94.99 12.00 -7 4 0 70.19 13.20 7 4 0 91.29 14.00 7 4 0 83.29 8.60 8 -4 0 55.99 13.40 8 -4 0 47.50 10.80 -8 -4 0 37.40 7.40 -8 -4 0 40.70 8.30 -8 -4 0 45.00 10.10 8 4 0 40.90 10.30 -8 4 0 42.10 11.80 -8 4 0 50.49 9.60 8 4 0 41.10 7.50 -9 -4 0 120.09 13.30 9 -4 0 102.99 15.00 -9 -4 0 103.79 12.10 9 -4 0 77.39 14.70 -9 4 0 77.99 15.80 9 4 0 84.29 13.90 9 4 0 79.59 10.30 -9 4 0 85.19 12.10 10 -4 0 -2.50 7.00 10 -4 0 7.30 5.60 -10 -4 0 7.00 5.80 -10 -4 0 -2.90 5.20 10 4 0 2.10 5.50 -10 4 0 10.80 7.00 10 4 0 -1.30 4.20 11 -4 0 105.39 15.60 -11 -4 0 127.19 14.80 -11 -4 0 102.99 13.30 11 -4 0 123.29 20.50 -11 -4 0 90.19 13.10 -11 4 0 97.39 14.20 11 4 0 96.09 12.40 11 4 0 115.39 18.00 -11 4 0 105.19 18.80 -12 -4 0 72.69 13.60 -12 -4 0 71.59 12.40 12 -4 0 102.19 18.50 12 -4 0 84.19 14.20 -12 -4 0 85.99 14.50 12 4 0 66.39 11.20 12 4 0 84.19 15.40 -12 4 0 70.19 13.00 -12 4 0 53.89 15.10 13 -4 0 5.10 6.60 -13 -4 0 29.10 9.30 -13 -4 0 9.40 7.80 13 -4 0 -0.90 9.50 -13 -4 0 -5.20 6.40 13 4 0 15.70 6.80 -13 4 0 6.70 9.90 13 4 0 -2.90 8.10 -14 -4 0 4.90 7.30 -14 -4 0 -5.30 6.70 14 -4 0 12.60 10.10 -14 -4 0 4.50 6.50 -14 4 0 5.10 8.00 14 4 0 -14.40 11.00 -14 4 0 1.60 10.20 -15 -4 0 27.00 10.10 -15 -4 0 29.50 11.80 -15 -4 0 36.80 11.00 15 -4 0 -0.90 10.70 -15 4 0 27.50 13.20 0 -5 0 -2.40 4.20 0 -5 0 2.90 3.70 1 -5 0 1.10 4.10 1 -5 0 6.30 5.20 -1 -5 0 3.50 3.20 -1 -5 0 8.40 6.40 -2 -5 0 332.87 15.10 2 -5 0 346.17 19.50 -2 -5 0 328.67 13.60 2 -5 0 339.97 19.50 -2 -5 0 304.77 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252.07 23.60 -9 6 3 262.97 13.60 9 6 -3 237.28 15.80 8 -6 -3 5.90 7.20 8 -6 -3 20.70 8.20 -8 -6 3 5.50 6.00 -8 -6 3 18.60 6.40 8 6 -3 13.70 5.60 -8 6 3 27.70 9.20 -7 -6 3 -4.70 3.60 -7 -6 3 5.40 5.60 7 -6 -3 8.60 6.50 -7 -6 3 5.70 4.70 7 -6 -3 -5.30 5.30 -7 6 3 5.00 6.10 -6 -6 3 116.19 11.80 -6 -6 3 106.29 10.40 6 -6 -3 93.69 13.70 -6 -6 3 134.99 18.80 5 -6 -3 37.80 9.40 -5 -6 3 33.30 7.40 -5 -6 3 25.20 8.80 5 -6 -3 37.30 9.50 -5 -6 3 28.30 6.20 4 -6 -3 -3.40 4.80 -4 -6 3 6.90 5.30 4 -6 -3 4.00 5.10 -4 -6 3 3.50 4.00 -4 -6 3 -15.50 5.00 -4 -6 3 -3.00 4.10 3 -6 -3 197.78 15.10 -3 -6 3 225.18 14.20 -3 -6 3 227.88 21.20 -2 -6 3 0.10 3.70 2 -6 -3 -8.60 3.30 -2 -6 3 1.60 6.40 -2 -6 3 1.70 7.50 -1 -6 3 76.69 13.80 -1 -6 3 92.19 11.40 1 -6 -3 81.09 7.90 1 -6 -3 87.29 8.20 -1 -6 3 111.79 13.60 0 -6 3 2.00 4.60 0 -6 -3 2.20 5.60 0 -6 3 -6.70 4.50 1 -6 3 116.19 13.10 -1 -6 -3 122.09 16.30 1 -6 3 122.79 15.30 -2 -6 -3 26.90 9.10 2 -6 3 1.70 6.20 2 -6 3 3.60 5.80 -3 -6 -3 141.89 18.80 -3 -6 -3 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4.70 -8 5 4 6.60 4.40 -8 5 4 24.00 9.40 7 -5 -4 52.29 11.00 -7 -5 4 36.70 8.80 7 -5 -4 68.59 13.00 -7 -5 4 53.09 9.20 -7 -5 4 53.79 8.90 -7 5 4 50.69 6.50 -7 5 4 49.99 11.20 7 5 -4 52.89 8.90 6 -5 -4 49.20 10.20 -6 -5 4 44.50 8.10 -6 -5 4 40.50 10.10 6 -5 -4 32.30 9.00 -6 -5 4 48.40 8.60 -6 5 4 55.19 11.20 6 5 -4 29.20 7.30 -5 -5 4 -3.00 4.80 5 -5 -4 0.20 4.70 -5 -5 4 -5.20 3.60 -5 -5 4 1.90 4.00 5 -5 -4 0.30 4.40 5 5 -4 0.00 4.30 -5 5 4 2.80 9.10 -4 -5 4 168.38 17.40 4 -5 -4 166.48 13.80 -4 -5 4 147.69 12.10 -4 -5 4 144.19 12.20 4 5 -4 152.98 12.90 -4 5 4 191.68 19.30 -3 -5 4 0.60 3.80 3 -5 -4 -1.30 3.80 -3 -5 4 2.60 4.80 -3 -5 4 -2.60 4.80 3 -5 -4 -0.10 3.80 3 5 -4 -4.50 3.80 2 -5 -4 227.68 12.90 -2 -5 4 220.38 16.30 2 -5 -4 220.98 13.40 -2 -5 4 218.08 15.10 -2 -5 4 196.18 18.70 1 -5 -4 385.46 15.90 1 -5 -4 423.26 15.20 1 -5 -4 374.36 15.50 -1 -5 4 390.46 22.20 -1 -5 4 402.96 21.00 -1 -5 4 375.76 25.60 0 -5 4 -5.90 4.00 0 -5 -4 -3.30 2.40 0 -5 4 1.70 5.40 1 -5 4 97.69 13.00 1 -5 4 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3 -9 505.45 27.30 1 3 9 522.35 16.30 -1 3 -9 538.95 23.80 2 -3 9 71.69 12.30 2 -3 9 69.49 12.90 -2 -3 -9 81.89 6.70 2 3 9 74.89 5.10 2 3 9 74.59 5.80 3 -3 9 10.30 7.10 -3 -3 -9 9.60 3.40 3 3 9 10.00 2.90 3 3 9 10.70 3.30 4 -3 9 57.19 12.00 4 -3 9 30.30 10.40 -4 -3 -9 53.89 6.90 4 3 9 50.19 6.10 4 3 9 55.29 6.00 -5 -3 -9 0.30 3.00 5 -3 9 7.90 7.80 5 -3 9 5.90 7.30 5 3 9 -1.80 2.70 5 3 9 1.60 3.70 6 -3 9 175.98 22.40 6 -3 9 159.88 18.80 -6 -3 -9 166.88 11.70 6 3 9 199.98 13.80 6 3 9 170.48 11.90 6 3 9 164.28 11.80 -7 -3 -9 631.94 25.00 7 -3 9 571.34 36.40 7 -3 9 582.74 29.60 7 -3 9 600.44 36.10 7 3 9 620.44 25.60 7 3 9 623.34 25.20 7 3 9 592.84 26.40 8 -3 9 -12.60 4.90 8 -3 9 -3.80 7.50 8 -3 9 -6.90 4.00 -8 -3 -9 -7.90 2.70 8 3 9 -7.00 3.40 8 3 9 -2.50 3.90 8 3 9 4.90 4.80 -8 3 -9 -3.60 6.00 9 -3 9 62.59 14.80 -9 -3 -9 59.49 9.20 9 -3 9 78.89 12.50 9 3 9 64.89 11.50 -9 3 -9 48.70 12.10 9 3 9 50.79 9.80 9 3 9 35.50 8.20 -10 -3 -9 93.39 12.60 10 -3 9 63.69 15.60 10 -3 9 126.59 21.80 10 -3 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10.90 4.70 3 4 -9 10.60 4.60 2 -4 -9 263.77 12.60 2 -4 -9 260.57 12.70 -2 -4 9 271.37 19.50 -2 -4 9 273.47 20.60 2 4 -9 274.37 15.20 2 4 -9 286.57 20.40 -2 4 9 271.37 13.20 1 -4 -9 -1.20 2.20 -1 -4 9 -5.30 4.50 1 -4 -9 1.70 2.70 -1 4 9 1.70 2.50 1 4 -9 0.70 3.70 1 4 -9 -6.50 4.00 0 -4 9 81.09 13.40 0 -4 -9 81.99 5.80 0 -4 -9 89.09 9.60 0 4 -9 73.29 13.40 0 4 -9 96.39 10.20 1 -4 9 100.09 14.70 -1 -4 -9 97.49 9.50 1 -4 9 75.79 14.30 -1 4 -9 90.79 11.10 2 -4 9 35.60 9.60 -2 -4 -9 19.70 5.70 2 -4 9 39.50 10.70 -2 4 -9 35.00 7.50 3 -4 9 -3.10 7.00 3 -4 9 -6.50 5.30 -3 -4 -9 2.10 3.20 -3 4 -9 -3.10 4.50 -4 -4 -9 110.69 9.90 4 -4 9 134.99 19.50 4 -4 9 84.39 14.70 5 -4 9 1.40 8.00 5 -4 9 -2.90 6.70 -5 -4 -9 1.80 3.20 -6 -4 -9 73.79 10.00 6 -4 9 61.59 13.90 6 -4 9 42.20 13.60 -6 4 -9 61.39 12.20 -7 -4 -9 -1.90 3.60 7 -4 9 -11.00 6.10 7 -4 9 5.10 8.70 7 4 9 5.70 3.00 7 4 9 7.40 3.30 -7 4 -9 8.00 7.30 7 4 9 -0.90 5.10 8 -4 9 217.68 19.80 8 -4 9 233.28 25.40 -8 -4 -9 224.98 15.80 -8 4 -9 207.68 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7.40 -6 -5 9 13.60 7.60 6 -5 -9 23.50 7.20 -6 -5 9 9.10 7.30 6 5 -9 20.60 4.30 6 5 -9 14.20 7.30 -5 -5 9 79.49 12.60 5 -5 -9 54.49 9.40 -5 -5 9 75.39 14.70 5 -5 -9 64.79 11.50 -5 -5 9 61.89 10.80 5 -5 -9 72.49 10.20 5 5 -9 63.59 6.50 -5 5 9 52.19 9.70 5 5 -9 68.69 12.30 4 -5 -9 26.10 6.70 -4 -5 9 37.90 9.10 -4 -5 9 30.40 8.30 4 -5 -9 43.90 7.50 -4 -5 9 20.40 8.20 4 5 -9 28.00 5.20 4 5 -9 33.80 9.40 -4 5 9 44.70 8.30 3 -5 -9 91.19 8.70 3 -5 -9 96.39 9.80 3 5 -9 120.19 9.10 3 5 -9 110.59 15.40 -3 5 9 114.69 9.90 -2 -5 9 23.00 8.80 2 -5 -9 12.70 4.00 2 -5 -9 14.60 5.10 -2 -5 9 16.60 7.70 2 5 -9 18.20 7.40 -1 -5 9 113.19 16.80 -1 -5 9 110.29 15.90 -1 -5 9 72.69 14.00 1 -5 -9 121.29 12.60 1 -5 -9 105.79 7.60 1 5 -9 86.59 9.40 0 -5 9 174.48 19.00 0 -5 -9 215.08 15.70 0 -5 9 186.78 18.90 0 5 -9 191.38 13.20 1 -5 9 462.45 30.70 -1 -5 -9 499.95 23.70 1 -5 9 511.85 43.70 -1 5 -9 471.45 21.90 2 -5 9 54.19 13.40 -2 -5 -9 71.09 10.70 2 -5 9 60.59 15.10 -2 5 -9 92.09 11.70 -3 -5 -9 46.20 8.40 3 -5 9 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14 54.89 9.30 -6 -3 -14 1.10 3.90 6 -3 14 9.70 10.10 6 -3 14 -7.50 7.20 6 -3 14 4.40 5.20 6 3 14 1.80 4.50 6 3 14 4.20 5.20 6 3 14 9.70 4.40 -7 -3 -14 -0.90 3.70 7 -3 14 10.20 10.80 7 -3 14 22.50 11.30 7 -3 14 2.40 5.60 7 3 14 6.60 5.70 7 3 14 4.60 4.00 7 3 14 1.30 5.20 8 -3 14 21.30 10.60 8 -3 14 32.80 12.40 8 -3 14 26.40 8.10 -8 -3 -14 11.80 5.30 8 3 14 15.70 6.00 8 3 14 15.50 6.50 8 3 14 30.90 9.60 9 -3 14 7.00 10.80 -9 -3 -14 10.20 4.70 9 -3 14 18.10 7.40 9 -3 14 -3.00 6.90 9 3 14 11.80 5.80 9 3 14 2.20 6.10 9 3 14 12.70 6.60 -10 -3 -14 4.50 4.80 10 -3 14 22.20 11.80 10 -3 14 -4.50 5.00 10 -3 14 15.70 11.50 10 3 14 -10.40 4.60 10 3 14 -4.60 6.00 10 3 14 5.30 8.70 11 -3 14 8.80 22.20 11 -3 14 2.60 6.40 11 -3 14 7.70 10.40 -11 -3 -14 4.80 5.40 11 3 14 8.60 6.50 11 3 14 -9.40 5.40 12 -3 14 26.60 14.70 -12 -3 -14 1.40 5.80 12 -3 14 -12.90 10.00 12 3 14 19.60 9.40 12 3 14 -4.80 7.20 14 -4 -14 28.10 12.20 -14 -4 14 36.00 13.30 -14 -4 14 31.90 10.30 14 -4 -14 28.90 10.60 14 -4 -14 11.60 12.70 -14 4 14 61.79 16.80 -14 4 14 39.70 10.80 -13 -4 14 32.60 8.90 13 -4 -14 32.90 11.30 13 -4 -14 10.80 10.00 -13 -4 14 37.80 12.90 13 -4 -14 31.20 12.00 -13 4 14 40.20 13.40 13 4 -14 28.10 8.20 -13 4 14 23.00 8.70 -12 -4 14 9.80 5.60 12 -4 -14 1.90 5.50 -12 -4 14 13.50 8.70 12 -4 -14 10.90 8.90 12 -4 -14 13.20 8.50 -12 -4 14 27.70 11.40 12 4 -14 3.10 12.40 -12 4 14 -1.70 5.70 12 4 -14 19.50 7.40 -12 4 14 -1.10 8.10 -11 -4 14 15.10 9.30 11 -4 -14 22.60 9.60 11 -4 -14 18.80 6.70 11 -4 -14 9.80 7.40 -11 -4 14 11.90 8.00 11 4 -14 4.50 6.10 -11 4 14 21.50 7.70 11 4 -14 22.30 9.70 -11 4 14 6.20 9.10 -10 -4 14 63.09 12.70 10 -4 -14 45.00 9.00 -10 -4 14 48.10 12.40 -10 -4 14 41.00 8.80 10 -4 -14 58.39 14.30 -10 4 14 34.60 12.00 10 4 -14 63.79 14.40 10 4 -14 34.00 8.40 -10 4 14 48.30 8.70 9 -4 -14 7.40 6.40 9 -4 -14 15.20 7.60 9 -4 -14 2.20 4.50 -9 -4 14 12.30 6.30 -9 -4 14 16.80 8.30 -9 -4 14 4.90 6.00 -9 4 14 16.50 8.70 9 4 -14 3.00 5.40 -9 4 14 3.60 4.30 9 4 -14 3.30 7.10 -8 -4 14 243.38 21.10 -8 -4 14 263.47 21.30 8 -4 -14 268.37 20.60 8 -4 -14 247.58 19.80 8 -4 -14 280.17 18.50 -8 -4 14 277.87 23.10 8 4 -14 246.98 17.80 8 4 -14 271.57 23.90 7 -4 -14 -0.70 3.70 7 -4 -14 -1.40 5.40 -7 -4 14 3.70 6.70 -7 -4 14 1.40 6.00 7 -4 -14 4.60 6.20 -7 -4 14 1.90 5.50 7 4 -14 -4.30 4.60 7 4 -14 16.50 9.10 -7 4 14 4.30 5.80 6 -4 -14 330.17 21.20 -6 -4 14 323.47 25.40 -6 -4 14 329.67 23.30 6 -4 -14 335.87 16.90 6 -4 -14 340.37 20.50 -6 -4 14 363.06 25.80 6 4 -14 327.87 20.00 -6 4 14 350.96 22.30 6 4 -14 355.76 26.10 5 -4 -14 110.59 12.60 -5 -4 14 83.19 13.20 -5 -4 14 126.89 19.70 5 -4 -14 108.09 9.20 5 -4 -14 107.29 12.80 -5 -4 14 133.89 17.60 -5 4 14 118.89 13.50 5 4 -14 94.39 12.40 5 4 -14 111.29 17.20 -4 -4 14 11.10 6.90 4 -4 -14 19.50 6.60 -4 -4 14 4.30 6.50 4 -4 -14 11.50 4.10 4 -4 -14 9.60 5.90 4 4 -14 9.50 8.20 -4 4 14 19.30 6.70 4 4 -14 10.50 6.30 3 -4 -14 139.59 11.90 -3 -4 14 150.28 19.60 3 -4 -14 140.79 12.40 -3 -4 14 113.19 15.30 3 -4 -14 118.39 8.40 3 4 -14 128.09 18.30 -3 4 14 132.99 12.30 3 4 -14 149.59 14.00 2 -4 -14 7.50 3.10 -2 -4 14 14.80 7.70 -2 -4 14 6.10 7.00 2 -4 -14 2.40 4.00 2 -4 -14 9.30 4.70 2 -4 -14 9.50 3.70 2 4 -14 13.50 8.40 -2 4 14 10.00 5.00 2 4 -14 12.50 6.30 1 -4 -14 4.90 5.10 1 -4 -14 14.50 5.20 1 -4 -14 11.50 4.60 -1 -4 14 23.00 8.80 -1 -4 14 26.70 9.90 1 -4 -14 18.10 3.90 -1 4 14 10.80 4.60 1 4 -14 7.90 6.30 1 4 -14 7.60 7.70 0 -4 14 -1.50 7.10 0 -4 -14 12.10 4.90 0 4 -14 12.30 6.60 0 4 -14 6.80 6.80 0 4 14 13.90 4.10 0 4 14 6.40 4.00 1 -4 14 66.19 14.80 1 -4 14 101.39 17.50 -1 4 -14 75.19 12.70 1 4 14 70.79 6.10 1 4 14 74.09 7.10 2 -4 14 0.40 7.50 2 -4 14 4.70 7.90 2 4 14 -0.30 2.30 -2 4 -14 -1.10 5.50 3 -4 14 115.59 20.60 3 -4 14 115.99 18.90 -3 4 -14 112.39 16.00 -4 -4 -14 -1.30 2.10 4 -4 14 -3.50 7.30 4 -4 14 12.20 9.60 -4 4 -14 -0.60 5.80 4 4 14 -3.20 2.50 5 -4 14 22.60 11.30 5 -4 14 32.90 13.60 5 4 14 38.50 5.40 5 4 14 37.20 5.10 -6 -4 -14 40.80 6.40 6 -4 14 31.40 12.00 6 4 14 40.00 6.20 6 4 14 39.40 5.80 7 -4 14 16.00 9.60 7 -4 14 12.80 7.30 -7 -4 -14 15.10 4.80 7 4 14 6.20 4.30 7 4 14 12.10 4.70 8 -4 14 -7.80 8.60 8 -4 14 -6.30 4.80 8 -4 14 15.50 12.30 8 4 14 -2.60 3.80 9 -4 14 135.59 18.10 9 -4 14 126.19 22.50 -9 -4 -14 133.89 12.20 9 -4 14 136.39 24.40 9 4 14 119.69 12.00 9 4 14 133.69 11.60 10 -4 14 36.70 14.00 10 -4 14 7.70 10.80 -10 -4 -14 1.80 4.60 10 4 14 0.10 5.40 10 4 14 15.40 6.70 11 -4 14 21.50 12.00 -11 -4 -14 -5.30 4.70 11 4 14 -0.70 7.30 11 4 14 8.70 7.10 -12 -5 14 -15.80 7.90 -12 -5 14 -5.00 6.00 12 -5 -14 -5.70 8.20 12 -5 -14 10.90 9.80 12 -5 -14 -1.20 7.00 -12 5 14 1.10 10.20 -12 5 14 7.30 6.00 12 5 -14 9.20 5.70 -11 -5 14 8.90 7.50 11 -5 -14 5.90 7.10 11 -5 -14 12.80 8.30 -11 -5 14 15.30 9.10 -11 5 14 15.80 10.20 -11 5 14 12.70 5.10 11 5 -14 1.60 5.40 10 -5 -14 32.80 9.90 10 -5 -14 54.99 10.20 10 -5 -14 20.50 8.60 -10 -5 14 30.50 11.10 -10 -5 14 34.20 12.00 -10 -5 14 45.50 11.60 10 5 -14 33.40 8.20 -10 5 14 26.20 15.60 9 -5 -14 17.20 8.10 -9 -5 14 9.30 9.00 9 -5 -14 11.10 8.10 -9 -5 14 22.80 10.10 9 -5 -14 39.40 8.50 -9 -5 14 7.70 6.80 -9 5 14 34.70 10.40 9 5 -14 24.80 11.20 9 5 -14 24.40 6.90 8 -5 -14 11.00 6.00 -8 -5 14 5.90 6.20 8 -5 -14 12.70 6.70 -8 -5 14 4.30 7.40 -8 -5 14 5.30 7.60 8 -5 -14 11.20 7.40 8 5 -14 17.90 6.70 8 5 -14 19.20 9.60 7 -5 -14 69.69 10.30 -7 -5 14 54.09 11.70 7 -5 -14 67.49 12.10 -7 -5 14 89.79 15.10 7 -5 -14 75.29 12.00 -7 -5 14 43.50 11.40 -7 5 14 51.19 11.50 7 5 -14 55.19 9.90 7 5 -14 65.39 14.30 -6 -5 14 58.69 12.60 6 -5 -14 51.39 10.10 6 -5 -14 46.70 9.40 -6 -5 14 34.30 9.00 -6 -5 14 29.70 10.50 6 -5 -14 55.39 8.80 6 5 -14 30.30 7.80 -6 5 14 35.50 9.30 6 5 -14 41.60 13.20 -5 -5 14 89.29 15.90 5 -5 -14 86.69 9.60 -5 -5 14 77.09 14.70 5 -5 -14 94.49 12.30 5 -5 -14 90.49 12.00 -5 5 14 71.69 11.40 5 5 -14 89.29 11.60 5 5 -14 74.49 16.50 -4 -5 14 6.70 6.30 -4 -5 14 20.50 8.70 4 -5 -14 3.40 5.20 4 -5 -14 16.90 5.90 4 -5 -14 7.40 4.10 4 5 -14 16.20 8.60 -4 5 14 7.00 5.70 4 5 -14 5.00 5.40 3 -5 -14 136.09 11.20 -3 -5 14 119.29 17.40 3 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13.10 -7 5 -14 5.10 8.50 8 -5 14 204.98 29.30 -8 -5 -14 212.18 14.90 8 -5 14 219.48 30.30 9 -5 14 4.90 11.10 -9 -5 -14 9.30 4.70 9 -5 14 -1.20 12.60 -10 -6 14 -4.20 7.90 10 -6 -14 -4.90 6.60 -10 -6 14 -2.60 7.90 10 -6 -14 -12.70 6.00 -10 6 14 -13.70 9.70 9 -6 -14 25.90 10.10 9 -6 -14 26.50 8.50 -9 -6 14 20.70 10.30 -9 -6 14 31.30 11.00 9 -6 -14 10.00 7.80 -9 -6 14 55.19 19.10 -9 6 14 18.90 10.20 8 -6 -14 100.59 13.40 -8 -6 14 109.69 17.60 8 -6 -14 79.99 12.50 -8 6 14 70.59 14.30 7 -6 -14 -14.00 5.40 -7 -6 14 17.80 8.30 -7 -6 14 -5.60 7.00 7 -6 -14 10.00 6.30 7 -6 -14 10.80 5.90 -7 6 14 0.40 6.70 7 6 -14 4.20 4.20 6 -6 -14 114.29 12.50 -6 -6 14 94.19 17.10 -6 -6 14 88.59 16.70 6 -6 -14 91.09 13.10 6 -6 -14 100.39 12.70 6 6 -14 99.29 9.80 -6 6 14 76.79 11.60 5 -6 -14 50.39 9.50 5 -6 -14 35.80 7.70 -5 -6 14 29.50 10.70 5 -6 -14 55.09 9.10 -5 -6 14 32.50 12.00 5 6 -14 54.59 8.00 4 -6 -14 41.30 8.70 4 -6 -14 49.90 7.40 -4 -6 14 35.40 11.30 -4 -6 14 39.40 12.00 -4 6 14 46.90 6.40 4 6 -14 41.70 7.70 3 -6 -14 10.90 6.00 3 -6 -14 -6.10 3.90 -3 -6 14 22.00 10.10 3 -6 -14 2.70 5.00 -3 -6 14 4.00 8.50 3 6 -14 23.90 6.10 3 6 -14 -7.80 6.40 2 -6 -14 8.70 4.90 2 -6 -14 1.40 4.20 2 -6 -14 -4.70 4.00 -2 -6 14 -0.40 9.50 -2 -6 14 -3.70 7.20 -2 -6 14 0.00 8.30 2 6 -14 0.80 4.40 1 -6 -14 56.49 7.90 -1 -6 14 39.00 12.90 -1 -6 14 67.99 16.40 -1 -6 14 31.00 13.10 1 -6 -14 50.09 9.00 1 6 -14 73.69 11.40 0 -6 14 12.50 9.80 0 -6 14 11.60 9.40 0 -6 -14 9.70 4.60 0 -6 14 26.50 12.20 0 6 -14 9.60 5.80 -1 -6 -14 6.80 4.10 1 -6 14 7.40 9.10 1 -6 14 8.80 10.00 -1 6 -14 8.20 6.20 2 -6 14 39.50 14.20 -2 -6 -14 10.80 5.30 2 -6 14 6.50 9.20 -2 -6 -14 7.50 3.80 -2 6 -14 12.00 7.20 3 -6 14 -10.90 9.20 3 -6 14 13.90 10.00 -3 6 -14 9.90 7.60 -4 -6 -14 0.30 3.20 4 -6 14 6.50 9.40 -4 6 -14 29.40 9.60 -4 6 -14 2.60 6.30 5 -6 14 66.99 16.70 5 -6 14 60.79 17.40 -5 -6 -14 95.09 9.90 -5 6 -14 101.39 15.60 -5 6 -14 104.19 20.40 -6 -6 -14 12.30 5.50 6 -6 14 18.60 12.80 6 -6 14 21.50 13.20 -6 6 -14 15.30 10.90 -6 6 -14 7.10 7.70 4 -7 -14 13.80 7.00 4 -7 -14 15.80 8.00 -4 -7 14 6.50 10.30 4 -7 -14 5.60 7.30 -4 -7 14 10.50 7.60 -4 -7 14 19.20 10.80 -3 -7 14 21.40 11.90 3 -7 -14 7.10 6.20 3 -7 -14 11.30 8.10 -3 -7 14 30.00 12.00 -3 -7 14 -2.20 7.50 3 -7 -14 20.50 7.30 2 -7 -14 76.29 12.30 -2 -7 14 63.09 14.70 2 -7 -14 108.89 14.40 -2 -7 14 74.09 17.90 -2 -7 14 89.89 17.20 2 -7 -14 43.90 9.40 1 -7 -14 55.69 9.60 -1 -7 14 49.60 15.50 -1 -7 14 33.70 12.00 1 -7 -14 44.50 7.50 -1 -7 14 51.39 16.00 1 7 -14 69.89 9.80 1 7 -14 36.00 6.90 0 -7 -14 172.78 15.30 0 -7 14 163.78 24.20 0 -7 14 147.09 22.60 0 -7 14 206.78 27.50 0 -7 -14 184.58 11.50 0 7 -14 210.28 17.10 0 7 -14 157.28 13.00 -17 0 15 41.00 12.20 -17 0 15 50.99 17.80 17 0 -15 38.80 14.70 17 0 -15 37.50 12.70 -16 0 15 -3.60 9.80 -16 0 15 9.30 7.10 16 0 -15 7.00 7.90 -15 0 15 11.10 11.10 15 0 -15 27.30 10.80 15 0 -15 41.70 12.40 15 0 -15 21.40 9.00 -15 0 15 20.80 9.00 -14 0 15 1.70 5.00 -14 0 15 1.20 6.90 14 0 -15 -13.90 7.90 -14 0 15 7.30 10.30 14 0 -15 9.40 7.80 14 0 -15 -8.20 5.10 -13 0 15 47.20 13.90 13 0 -15 25.80 9.80 13 0 -15 17.50 8.20 -13 0 15 7.00 6.00 13 0 -15 10.50 9.80 12 0 -15 -0.40 4.70 -12 0 15 -1.20 4.80 12 0 -15 1.20 6.50 -12 0 15 -5.30 7.20 12 0 -15 -7.20 7.40 -12 0 15 -4.60 5.30 11 0 -15 1.30 5.20 -11 0 15 0.50 5.90 11 0 -15 14.50 7.90 -11 0 15 1.80 7.20 -11 0 15 -1.00 4.10 -10 0 15 2.50 4.50 -10 0 15 5.80 7.50 10 0 -15 4.70 6.70 -10 0 15 -0.50 5.70 10 0 -15 3.20 5.00 10 0 -15 -8.80 5.80 -9 0 15 560.64 25.30 -9 0 15 587.14 33.20 9 0 -15 562.44 27.10 9 0 -15 583.54 29.40 -9 0 15 556.64 28.90 9 0 -15 506.55 31.40 -8 0 15 -0.30 4.90 8 0 -15 3.50 4.40 8 0 -15 11.70 6.80 -8 0 15 1.90 6.60 -8 0 15 -0.20 3.80 8 0 -15 -2.50 4.70 7 0 -15 55.49 9.40 -7 0 15 45.90 10.10 7 0 -15 35.10 9.70 7 0 -15 60.49 10.90 -7 0 15 38.40 8.60 -7 0 15 52.99 8.00 6 0 -15 0.60 5.20 -6 0 15 -3.90 2.50 6 0 -15 -6.20 2.90 -6 0 15 2.40 5.30 6 0 -15 -1.50 4.70 5 0 -15 -3.30 3.90 -5 0 15 1.00 3.40 -5 0 15 3.50 4.30 5 0 -15 6.70 3.90 5 0 -15 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-8 0 26 17.90 5.70 -7 0 26 16.90 10.30 7 0 -26 26.50 12.90 7 0 -26 3.80 8.50 -6 0 26 12.90 4.60 -6 0 26 16.30 9.00 6 0 -26 20.00 9.70 6 0 -26 31.40 12.80 -5 0 26 -2.30 6.60 5 0 -26 0.70 8.70 5 0 -26 8.30 9.50 4 0 -26 117.59 20.80 -4 0 26 118.99 19.30 4 0 -26 123.59 18.30 -3 0 26 -5.20 6.50 3 0 -26 19.50 11.80 3 0 -26 -7.50 6.40 -2 0 26 13.50 8.80 2 0 -26 1.30 9.40 2 0 -26 -13.50 6.60 1 0 -26 -10.50 8.80 -1 0 26 -5.40 6.90 1 0 -26 17.40 9.30 0 0 -26 734.53 40.50 0 0 -26 683.73 44.60 0 0 26 683.13 41.40 1 0 26 -10.40 6.80 -1 0 -26 -16.20 6.50 2 0 26 154.98 22.80 -2 0 -26 137.79 20.80 3 0 26 9.20 9.90 4 0 26 43.80 15.00 -4 0 -26 85.89 17.70 10 -1 -26 39.70 16.80 -10 -1 26 21.00 12.50 -10 -1 26 36.90 7.90 10 -1 -26 22.10 10.50 -10 1 26 33.20 7.50 10 1 -26 13.70 14.40 -10 1 26 23.90 12.80 10 1 -26 33.80 11.90 -9 -1 26 -7.30 9.80 9 -1 -26 5.30 8.80 9 -1 -26 -8.20 10.50 -9 -1 26 20.30 6.10 9 1 -26 -0.10 11.80 -9 1 26 6.30 4.80 -9 1 26 19.50 10.10 9 1 -26 -6.20 8.10 8 -1 -26 -0.70 7.80 -8 -1 26 2.30 5.10 8 -1 -26 6.80 10.40 -8 -1 26 3.60 9.70 -8 1 26 0.20 3.40 8 1 -26 -4.50 8.90 -8 1 26 4.30 8.80 7 -1 -26 11.10 8.20 -7 -1 26 -2.00 8.60 -7 -1 26 5.20 4.40 7 -1 -26 -5.80 10.20 -7 1 26 15.10 9.80 7 1 -26 15.60 12.90 7 1 -26 17.30 9.30 -6 -1 26 42.80 7.50 -6 -1 26 60.69 15.80 6 -1 -26 49.50 14.30 6 -1 -26 31.60 10.80 -6 1 26 36.50 12.50 6 1 -26 33.00 16.40 6 1 -26 27.60 11.20 -5 -1 26 13.90 5.20 5 -1 -26 6.20 7.90 -5 -1 26 15.10 10.60 5 -1 -26 12.10 9.60 -5 1 26 -3.40 7.10 5 1 -26 13.60 10.70 5 1 -26 3.00 7.90 4 -1 -26 10.20 10.60 -4 -1 26 4.70 4.10 4 -1 -26 9.40 8.30 -4 -1 26 0.20 8.10 4 1 -26 6.80 12.00 4 1 -26 -7.00 6.20 -4 1 26 7.90 9.30 3 -1 -26 -1.40 7.20 -3 -1 26 -7.30 7.70 3 -1 -26 8.40 9.10 -3 -1 26 6.10 3.70 3 1 -26 2.40 9.50 3 1 -26 -4.00 6.20 -3 1 26 -4.70 7.70 2 -1 -26 -8.50 6.50 -2 -1 26 4.40 3.60 -2 -1 26 -15.00 6.40 2 1 -26 9.00 11.00 2 1 -26 6.80 7.70 -2 1 26 22.80 8.90 1 -1 -26 94.79 18.20 1 -1 -26 88.69 16.80 -1 -1 26 95.39 18.30 -1 -1 26 70.99 8.70 1 1 -26 87.69 16.30 1 1 -26 80.29 18.60 -1 1 26 83.09 15.40 0 -1 26 3.10 3.60 0 -1 -26 9.80 9.50 0 -1 26 -2.50 3.30 0 -1 26 -2.80 7.90 0 -1 -26 10.90 8.00 0 1 -26 -6.30 11.00 0 1 -26 -1.30 7.20 0 1 26 5.60 8.30 1 -1 26 144.29 23.00 -1 -1 -26 172.78 22.90 -1 -1 -26 169.08 25.10 1 -1 26 159.48 11.00 1 -1 26 149.99 11.40 -1 1 -26 171.98 24.20 -1 1 -26 130.49 22.30 1 1 26 158.58 22.40 2 -1 26 33.10 6.20 2 -1 26 34.90 7.20 -2 -1 -26 22.10 11.20 2 -1 26 31.70 13.30 -2 1 -26 33.30 12.20 2 1 26 30.10 11.80 3 -1 26 12.90 4.60 -3 -1 -26 27.70 11.50 3 -1 26 23.00 13.00 3 -1 26 15.40 6.20 -3 1 -26 32.20 12.00 3 1 26 21.00 10.30 -9 -2 26 1.60 10.60 9 -2 -26 1.90 10.60 -9 -2 26 -6.80 4.30 9 2 -26 5.30 9.70 9 2 -26 -3.30 11.30 -9 2 26 -20.50 8.20 -8 -2 26 -3.30 5.30 8 -2 -26 4.20 10.60 8 -2 -26 17.50 15.50 -8 -2 26 -5.70 9.50 8 2 -26 0.20 15.70 8 2 -26 -12.60 6.80 -8 2 26 12.30 9.10 7 -2 -26 -10.00 9.30 -7 -2 26 21.00 12.40 7 -2 -26 9.60 10.30 -7 -2 26 13.40 7.40 -7 2 26 21.80 10.30 7 2 -26 25.60 13.10 6 -2 -26 -18.40 7.40 -6 -2 26 -6.40 7.40 6 -2 -26 -3.10 7.20 -6 -2 26 -0.10 4.40 6 2 -26 -9.70 11.50 -6 2 26 5.80 8.00 6 2 -26 26.00 10.50 5 -2 -26 -2.00 6.80 -5 -2 26 -8.10 9.20 -5 -2 26 -1.90 5.00 5 -2 -26 -1.90 8.10 5 2 -26 -1.00 8.10 5 2 -26 -9.30 10.10 -5 2 26 11.50 8.40 -4 -2 26 2.60 4.90 -4 -2 26 18.90 19.20 4 -2 -26 9.10 7.80 4 -2 -26 7.80 9.20 4 2 -26 13.50 9.20 4 2 -26 3.10 10.30 -4 2 26 -0.90 7.50 3 -2 -26 77.79 19.70 3 -2 -26 123.09 18.60 -3 -2 26 72.39 17.80 -3 -2 26 92.69 12.90 3 2 -26 120.39 22.30 3 2 -26 111.19 18.50 -3 2 26 91.99 16.30 2 -2 -26 -4.90 7.70 -2 -2 26 13.00 11.10 -2 -2 26 19.90 6.70 2 2 -26 17.60 13.20 2 2 -26 20.60 11.00 -2 2 26 6.60 8.60 1 -2 -26 14.90 9.80 -1 -2 26 -5.30 8.70 1 -2 -26 1.50 7.60 -1 -2 26 8.00 5.10 1 2 -26 1.90 10.90 -1 2 26 -4.40 6.70 1 2 -26 17.10 17.20 0 -2 -26 116.99 18.10 0 -2 -26 127.19 20.30 0 -2 26 112.19 13.90 0 -2 26 104.69 20.00 0 2 -26 192.48 28.60 0 2 -26 68.09 20.30 0 2 26 124.49 18.50 -1 -2 -26 -7.30 6.20 1 -2 26 14.50 9.90 1 -2 26 11.20 11.50 1 -2 26 -0.50 5.00 -1 2 -26 5.60 7.70 -2 -2 -26 13.60 9.40 2 -2 26 17.20 6.70 2 -2 26 19.00 13.50 2 -2 26 35.80 8.90 -2 2 -26 36.70 12.30 7 -3 -26 -3.40 8.90 7 -3 -26 14.10 9.50 -7 -3 26 -7.90 5.10 -7 -3 26 16.00 10.80 -7 3 26 -19.30 6.90 7 3 -26 15.90 13.80 7 3 -26 -1.20 8.30 6 -3 -26 41.30 12.40 6 -3 -26 79.59 16.70 -6 -3 26 66.69 12.00 -6 -3 26 61.99 16.50 6 3 -26 79.69 19.40 6 3 -26 50.49 14.00 -5 -3 26 10.20 10.10 5 -3 -26 5.00 8.70 5 -3 -26 -3.10 6.40 -5 -3 26 1.10 6.20 5 3 -26 -10.10 7.00 5 3 -26 -5.10 10.40 4 -3 -26 37.60 12.00 -4 -3 26 36.00 13.40 4 -3 -26 52.89 12.80 -4 -3 26 38.30 9.10 4 3 -26 34.70 12.60 4 3 -26 27.50 17.00 -4 3 26 40.30 11.00 3 -3 -26 3.80 7.40 -3 -3 26 -8.20 7.80 3 -3 -26 -5.30 7.90 3 3 -26 5.00 8.20 3 3 -26 4.70 11.00 -3 3 26 4.60 7.70 -2 -3 26 -5.90 5.90 2 -3 -26 30.90 10.30 -2 -3 26 13.20 12.20 2 -3 -26 3.80 8.20 2 3 -26 12.50 9.40 2 3 -26 4.10 12.30 -2 3 26 18.70 8.30 -1 -3 26 3.40 8.20 1 -3 -26 -3.10 7.80 1 -3 -26 16.40 9.50 -1 -3 26 -0.80 6.70 1 3 -26 -4.50 8.80 -1 3 26 7.80 7.40 1 3 -26 3.50 13.40 0 -3 -26 66.59 13.50 0 -3 26 69.39 12.30 0 -3 -26 51.49 13.80 0 -3 26 46.20 15.30 0 -3 26 24.30 17.10 0 3 -26 60.09 15.50 9 0 -27 7.00 15.20 9 0 -27 37.00 11.40 -9 0 27 36.10 13.10 -9 0 27 33.00 7.20 8 0 -27 -21.30 6.70 -8 0 27 -9.10 3.50 -8 0 27 -11.50 8.00 8 0 -27 -11.50 11.30 7 0 -27 14.50 10.20 7 0 -27 24.90 12.90 -7 0 27 25.70 5.80 -7 0 27 16.70 11.70 -6 0 27 0.20 3.10 -6 0 27 7.10 9.30 6 0 -27 13.70 12.50 5 0 -27 -4.90 8.30 -5 0 27 11.00 9.00 5 0 -27 26.30 11.30 -4 0 27 4.70 9.00 4 0 -27 -16.10 7.30 4 0 -27 -5.30 7.20 3 0 -27 7.60 8.10 3 0 -27 16.20 10.90 -3 0 27 -3.80 7.20 2 0 -27 -2.10 7.20 -2 0 27 -2.50 7.50 2 0 -27 -12.80 9.40 1 0 -27 315.77 30.00 -1 0 27 312.67 28.70 1 0 -27 337.37 28.30 0 0 -27 6.10 9.80 0 0 27 6.30 9.40 0 0 -27 -9.90 8.90 1 0 27 28.80 12.70 -1 0 -27 14.50 11.60 -1 0 -27 31.50 13.60 -2 0 -27 20.00 10.20 2 0 27 -11.60 8.60 -9 -1 27 13.80 12.40 -9 -1 27 -3.50 4.50 9 -1 -27 -0.30 7.50 9 -1 -27 6.20 15.00 9 1 -27 4.00 8.00 -9 1 27 -3.50 3.80 -9 1 27 -11.10 8.70 9 1 -27 22.40 12.50 -8 -1 27 12.90 5.90 8 -1 -27 22.80 13.50 8 -1 -27 10.30 10.00 -8 1 27 16.70 10.60 8 1 -27 43.70 18.50 8 1 -27 22.00 11.20 -7 -1 27 4.30 9.10 7 -1 -27 -13.90 10.70 -7 -1 27 -1.90 3.90 7 -1 -27 -6.70 9.20 7 1 -27 17.70 11.50 -7 1 27 -6.30 8.00 7 1 -27 -2.50 7.60 -6 -1 27 33.20 12.80 6 -1 -27 31.20 12.80 6 -1 -27 6.70 8.70 -6 -1 27 22.40 6.00 6 1 -27 -3.80 8.20 6 1 -27 0.00 12.30 -6 1 27 4.60 8.40 5 -1 -27 9.80 9.40 5 -1 -27 13.50 8.90 -5 -1 27 4.90 8.10 -5 -1 27 7.00 4.60 5 1 -27 1.40 10.70 -5 1 27 -10.10 7.20 4 -1 -27 -13.00 7.60 4 -1 -27 -10.60 7.10 -4 -1 27 4.70 3.90 -4 -1 27 18.10 9.80 4 1 -27 1.70 11.40 -4 1 27 -7.20 7.00 3 -1 -27 25.10 10.50 -3 -1 27 20.40 4.90 3 -1 -27 4.70 11.70 -3 -1 27 23.10 10.40 3 1 -27 6.70 12.90 3 1 -27 -0.40 14.90 -3 1 27 28.40 10.20 -2 -1 27 11.30 10.00 2 -1 -27 20.40 10.20 -2 -1 27 6.90 4.00 -2 1 27 3.60 9.00 2 1 -27 14.10 12.10 -1 -1 27 22.40 5.00 -1 -1 27 13.40 11.30 1 -1 -27 13.90 12.40 1 -1 -27 15.20 10.60 -1 1 27 15.00 10.20 1 1 -27 12.80 11.80 1 1 -27 -9.60 11.70 0 -1 27 156.58 10.70 0 -1 27 168.08 25.00 0 -1 -27 186.98 23.30 0 -1 27 160.38 11.00 0 -1 -27 170.48 24.50 0 1 27 206.68 23.60 0 1 -27 131.79 19.80 0 1 -27 141.19 24.60 1 -1 27 7.40 4.00 1 -1 27 7.70 4.60 -1 -1 -27 -10.50 7.40 -1 -1 -27 6.30 11.20 -1 1 -27 2.80 8.90 -1 1 -27 19.10 11.40 1 1 27 -5.90 8.30 2 -1 27 -0.40 3.30 2 -1 27 -2.20 3.80 2 -1 27 -14.90 10.10 -2 -1 -27 -10.00 8.90 2 1 27 3.50 6.70 -2 1 -27 7.80 9.20 -7 -2 27 8.70 5.40 7 -2 -27 2.00 9.60 -7 -2 27 -24.60 9.20 7 -2 -27 -8.60 10.30 7 2 -27 18.20 23.30 7 2 -27 -3.70 8.60 -7 2 27 17.40 8.60 6 -2 -27 7.10 9.30 -6 -2 27 5.90 9.00 -6 -2 27 6.90 5.50 6 -2 -27 4.90 12.40 6 2 -27 1.30 12.10 6 2 -27 1.60 8.70 -6 2 27 5.60 8.80 5 -2 -27 -12.80 6.40 5 -2 -27 -8.80 8.30 -5 -2 27 -9.50 3.90 -5 -2 27 -26.20 8.40 5 2 -27 6.70 8.50 -5 2 27 -1.20 7.80 5 2 -27 17.50 15.00 4 -2 -27 6.50 7.80 -4 -2 27 -1.20 4.20 -4 -2 27 -0.70 9.00 4 -2 -27 5.60 9.80 -4 2 27 12.80 8.50 4 2 -27 -5.20 7.10 4 2 -27 -12.80 10.70 3 -2 -27 2.50 9.30 -3 -2 27 2.90 5.10 3 -2 -27 -3.70 7.80 -3 -2 27 -8.90 8.50 3 2 -27 -0.50 11.30 3 2 -27 -2.50 7.70 -3 2 27 14.20 8.90 -2 -2 27 14.40 12.10 -2 -2 27 21.90 6.90 2 -2 -27 -2.30 10.00 2 -2 -27 12.40 10.30 2 2 -27 21.50 10.50 2 2 -27 27.30 14.40 -2 2 27 37.80 10.20 1 -2 -27 34.00 12.10 1 -2 -27 42.40 14.80 -1 -2 27 47.80 9.20 -1 -2 27 -3.10 16.80 1 2 -27 34.00 12.70 1 2 -27 38.50 16.80 -1 2 27 24.70 9.10 0 -2 -27 127.49 21.20 0 -2 27 99.59 12.70 0 -2 -27 99.99 18.00 0 2 -27 64.59 14.90 0 2 -27 93.39 22.80 -7 0 28 3.40 9.20 7 0 -28 8.50 8.80 7 0 -28 13.90 13.30 6 0 -28 14.10 9.90 6 0 -28 23.20 13.50 -6 0 28 15.40 10.80 5 0 -28 5.50 8.50 5 0 -28 -12.90 9.30 -5 0 28 -13.50 7.90 4 0 -28 18.10 10.70 4 0 -28 25.70 15.10 -4 0 28 26.40 11.60 3 0 -28 10.80 9.00 3 0 -28 32.70 12.30 -3 0 28 -1.30 8.60 -2 0 28 -0.70 9.00 2 0 -28 0.40 8.50 2 0 -28 -7.60 11.00 -1 0 28 21.30 11.30 1 0 -28 4.70 9.00 1 0 -28 4.80 12.00 0 0 28 55.29 16.10 0 0 -28 42.30 16.80 0 0 -28 27.20 13.00 6 -1 -28 15.60 12.00 -6 -1 28 -8.40 10.30 -6 -1 28 8.50 5.00 6 -1 -28 3.70 8.10 6 1 -28 -10.60 8.10 -6 1 28 8.70 10.20 5 -1 -28 1.90 9.10 -5 -1 28 11.10 4.70 5 -1 -28 25.60 13.20 -5 -1 28 -3.50 8.90 5 1 -28 7.00 9.20 5 1 -28 -8.40 11.20 -5 1 28 1.90 9.20 -4 -1 28 31.60 6.00 4 -1 -28 28.60 12.80 -4 -1 28 43.50 14.50 4 -1 -28 44.30 15.90 4 1 -28 49.70 16.10 -4 1 28 31.40 12.30 4 1 -28 46.10 12.80 3 -1 -28 -5.90 10.40 3 -1 -28 -15.30 10.00 -3 -1 28 1.00 3.50 -3 -1 28 -13.30 8.10 3 1 -28 -10.00 7.50 3 1 -28 -13.40 11.50 2 -1 -28 10.70 13.90 -2 -1 28 23.60 5.30 2 -1 -28 15.50 11.90 -2 1 28 41.00 12.60 2 1 -28 44.70 15.90 1 -1 -28 7.40 11.00 -1 -1 28 8.80 9.70 1 -1 -28 8.40 9.00 1 1 -28 -3.80 8.30 -1 1 28 6.70 9.30 1 1 -28 -16.30 10.70 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' ; _shelx_hkl_checksum 10575 _shelx_res_file ; TITL sh5612_a.res in P2(1)/n sh5612_a.res created by SHELXL-2019/3 at 12:13:41 on 01-Apr-2025 REM Old TITL sh5612 in P2(1)/n REM SHELXT solution in P2(1)/n: R1 0.133, Rweak 0.005, Alpha 0.024 REM 0.385 for 384 systematic absences, Orientation as input REM Formula found by SHELXT: C22 O3 CELL 0.71073 14.1871 6.3306 22.4159 90.000 101.702 90.000 ZERR 4.000 0.0006 0.0002 0.0008 0.000 0.001 0.000 LATT 1 SYMM 1/2-X, 1/2+Y, 1/2-Z SFAC C H O UNIT 88 128 12 TEMP -140.150 L.S. 10 BOND $H ACTA CONF SIZE 0.04 0.14 0.18 LIST 4 FMAP 2 OMIT 3 1 8 PLAN 5 WGHT 0.044800 0.844300 FVAR 0.70435 O1 3 0.399385 0.158827 0.603476 11.00000 0.01860 0.02175 = 0.02430 -0.00492 0.00177 -0.00334 O2 3 0.650324 0.424536 0.514541 11.00000 0.02660 0.02934 = 0.01909 0.00401 0.00613 0.00276 O3 3 0.690086 0.205085 0.710523 11.00000 0.02323 0.03304 = 0.02287 0.00841 0.00021 0.00507 C1 1 0.531360 0.326440 0.665858 11.00000 0.01908 0.01797 = 0.01644 0.00095 0.00264 0.00005 AFIX 13 H1 2 0.511136 0.232666 0.696903 11.00000 -1.20000 AFIX 0 C2 1 0.484713 0.251068 0.603365 11.00000 0.01604 0.01342 = 0.02209 0.00007 -0.00003 0.00179 C11 1 0.817567 0.200400 0.608683 11.00000 0.01616 0.02262 = 0.02354 0.00246 0.00072 -0.00063 AFIX 43 H11 2 0.807199 0.084368 0.633448 11.00000 -1.20000 AFIX 0 C12 1 0.859927 0.157295 0.562297 11.00000 0.01710 0.02289 = 0.02528 -0.00065 0.00068 0.00028 C13 1 0.897286 -0.060988 0.554003 11.00000 0.02556 0.02724 = 0.03587 -0.00278 0.00387 0.00472 AFIX 137 H13A 2 0.865158 -0.116923 0.514308 11.00000 -1.50000 H13B 2 0.884177 -0.153610 0.586396 11.00000 -1.50000 H13C 2 0.966851 -0.054570 0.555907 11.00000 -1.50000 AFIX 0 C14 1 0.877324 0.314311 0.515261 11.00000 0.03270 0.03182 = 0.03078 0.00161 0.01185 0.00059 AFIX 137 H14A 2 0.848722 0.261744 0.474485 11.00000 -1.50000 H14B 2 0.946743 0.333557 0.518615 11.00000 -1.50000 H14C 2 0.847832 0.449848 0.522063 11.00000 -1.50000 AFIX 0 C15 1 0.550951 0.612179 0.744962 11.00000 0.02459 0.03273 = 0.02126 -0.00687 0.00219 -0.00131 AFIX 137 H15A 2 0.532511 0.755107 0.754900 11.00000 -1.50000 H15B 2 0.621187 0.603420 0.750744 11.00000 -1.50000 H15C 2 0.528252 0.510118 0.771758 11.00000 -1.50000 AFIX 0 C16 1 0.395797 0.599343 0.665829 11.00000 0.02079 0.02219 = 0.02193 -0.00219 0.00314 0.00320 AFIX 23 H16A 2 0.384466 0.751796 0.671266 11.00000 -1.20000 H16B 2 0.369708 0.565027 0.622540 11.00000 -1.20000 AFIX 0 C17 1 0.337856 0.475410 0.704825 11.00000 0.02236 0.03191 = 0.02310 -0.00110 0.00500 0.00167 AFIX 23 H17A 2 0.339038 0.323133 0.694948 11.00000 -1.20000 H17B 2 0.367411 0.493600 0.748477 11.00000 -1.20000 AFIX 0 C18 1 0.235492 0.552287 0.693093 11.00000 0.02455 0.03126 = 0.02912 -0.00412 0.00866 0.00263 AFIX 43 H18 2 0.225678 0.687173 0.709382 11.00000 -1.20000 AFIX 0 C19 1 0.156949 0.455904 0.662873 11.00000 0.02537 0.03186 = 0.02347 0.00351 0.00602 0.00051 C20 1 0.155781 0.240674 0.635046 11.00000 0.03593 0.04078 = 0.04017 -0.00663 0.00093 -0.00346 AFIX 137 H20A 2 0.104596 0.155924 0.646702 11.00000 -1.50000 H20B 2 0.218028 0.171697 0.649642 11.00000 -1.50000 H20C 2 0.143955 0.253524 0.590581 11.00000 -1.50000 AFIX 0 C21 1 0.060295 0.562944 0.652470 11.00000 0.02303 0.04783 = 0.04174 0.00601 0.00480 0.00089 AFIX 137 H21A 2 0.015217 0.476108 0.669694 11.00000 -1.50000 H21B 2 0.035856 0.580812 0.608633 11.00000 -1.50000 H21C 2 0.066863 0.701625 0.672309 11.00000 -1.50000 AFIX 0 C22 1 0.346209 0.076345 0.546525 11.00000 0.02118 0.02910 = 0.02806 -0.00871 -0.00167 -0.00456 AFIX 137 H22A 2 0.288167 0.004550 0.553438 11.00000 -1.50000 H22B 2 0.386501 -0.024249 0.529772 11.00000 -1.50000 H22C 2 0.327832 0.192700 0.517674 11.00000 -1.50000 AFIX 0 C3 1 0.525620 0.274964 0.554592 11.00000 0.02048 0.02122 = 0.01696 -0.00371 -0.00085 0.00181 AFIX 43 H3 2 0.493355 0.222681 0.516124 11.00000 -1.20000 AFIX 0 C4 1 0.617963 0.378947 0.559629 11.00000 0.02033 0.01653 = 0.01936 0.00131 0.00224 0.00538 C5 1 0.675859 0.435885 0.623034 11.00000 0.01716 0.01851 = 0.01804 -0.00060 0.00253 -0.00033 C6 1 0.653422 0.670743 0.635635 11.00000 0.02410 0.01759 = 0.02445 -0.00116 0.00652 -0.00136 AFIX 23 H6A 2 0.692482 0.713146 0.675594 11.00000 -1.20000 H6B 2 0.672651 0.761032 0.604069 11.00000 -1.20000 AFIX 0 C7 1 0.547392 0.709175 0.635860 11.00000 0.02419 0.01589 = 0.02620 -0.00140 0.00581 0.00262 AFIX 23 H7A 2 0.509788 0.691352 0.593857 11.00000 -1.20000 H7B 2 0.539427 0.857263 0.648144 11.00000 -1.20000 AFIX 0 C8 1 0.505471 0.561998 0.678511 11.00000 0.01982 0.02005 = 0.01696 -0.00249 0.00253 0.00133 C9 1 0.639403 0.307774 0.671221 11.00000 0.02070 0.01632 = 0.01609 -0.00184 0.00028 0.00047 C10 1 0.784461 0.412159 0.626066 11.00000 0.01826 0.02361 = 0.02424 -0.00018 0.00348 -0.00148 AFIX 23 H10A 2 0.804318 0.519739 0.599017 11.00000 -1.20000 H10B 2 0.818498 0.444174 0.668169 11.00000 -1.20000 AFIX 0 HKLF 4 REM sh5612_a.res in P2(1)/n REM wR2 = 0.1159, GooF = S = 1.050, Restrained GooF = 1.050 for all data REM R1 = 0.0455 for 3271 Fo > 4sig(Fo) and 0.0685 for all 4348 data REM 232 parameters refined using 0 restraints END WGHT 0.0448 0.8443 REM Highest difference peak 0.279, deepest hole -0.218, 1-sigma level 0.046 Q1 1 0.5169 0.4419 0.6696 11.00000 0.05 0.28 Q2 1 0.6573 0.3758 0.6423 11.00000 0.05 0.22 Q3 1 0.5777 0.2865 0.5629 11.00000 0.05 0.21 Q4 1 0.5294 0.6294 0.6559 11.00000 0.05 0.21 Q5 1 0.6636 0.5449 0.6275 11.00000 0.05 0.21 ; _shelx_res_checksum 68855 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 0.39938(7) 0.15883(17) 0.60348(5) 0.0219(2) Uani d 1 . . O O2 0.65032(8) 0.42454(18) 0.51454(5) 0.0248(3) Uani d 1 . . O O3 0.69009(8) 0.20509(19) 0.71052(5) 0.0270(3) Uani d 1 . . C C1 0.53136(10) 0.3264(2) 0.66586(7) 0.0180(3) Uani d 1 . . H H1 0.511136 0.232666 0.696903 0.022 Uiso calc 1 . . C C2 0.48471(10) 0.2511(2) 0.60337(7) 0.0177(3) Uani d 1 . . C C11 0.81757(10) 0.2004(3) 0.60868(7) 0.0212(3) Uani d 1 . . H H11 0.807199 0.084368 0.633448 0.025 Uiso calc 1 . . C C12 0.85993(11) 0.1573(3) 0.56230(7) 0.0223(3) Uani d 1 . . C C13 0.89729(12) -0.0610(3) 0.55400(8) 0.0299(4) Uani d 1 . . H H13A 0.865158 -0.116923 0.514308 0.045 Uiso calc 1 . . H H13B 0.884177 -0.153610 0.586396 0.045 Uiso calc 1 . . H H13C 0.966851 -0.054570 0.555907 0.045 Uiso calc 1 . . C C14 0.87732(13) 0.3143(3) 0.51526(8) 0.0310(4) Uani d 1 . . H H14A 0.848722 0.261744 0.474485 0.047 Uiso calc 1 . . H H14B 0.946743 0.333557 0.518615 0.047 Uiso calc 1 . . H H14C 0.847832 0.449848 0.522063 0.047 Uiso calc 1 . . C C15 0.55095(12) 0.6122(3) 0.74496(7) 0.0265(4) Uani d 1 . . H H15A 0.532511 0.755107 0.754900 0.040 Uiso calc 1 . . H H15B 0.621187 0.603420 0.750744 0.040 Uiso calc 1 . . H H15C 0.528252 0.510118 0.771758 0.040 Uiso calc 1 . . C C16 0.39580(11) 0.5993(3) 0.66583(7) 0.0218(3) Uani d 1 . . H H16A 0.384466 0.751796 0.671266 0.026 Uiso calc 1 . . H H16B 0.369708 0.565027 0.622540 0.026 Uiso calc 1 . . C C17 0.33786(11) 0.4754(3) 0.70482(7) 0.0257(4) Uani d 1 . . H H17A 0.339038 0.323133 0.694948 0.031 Uiso calc 1 . . H H17B 0.367411 0.493600 0.748477 0.031 Uiso calc 1 . . C C18 0.23549(11) 0.5523(3) 0.69309(8) 0.0279(4) Uani d 1 . . H H18 0.225678 0.687173 0.709382 0.033 Uiso calc 1 . . C C19 0.15695(12) 0.4559(3) 0.66287(8) 0.0268(4) Uani d 1 . . C C20 0.15578(14) 0.2407(3) 0.63505(9) 0.0399(5) Uani d 1 . . H H20A 0.104596 0.155924 0.646702 0.060 Uiso calc 1 . . H H20B 0.218028 0.171697 0.649642 0.060 Uiso calc 1 . . H H20C 0.143955 0.253524 0.590581 0.060 Uiso calc 1 . . C C21 0.06030(12) 0.5629(3) 0.65247(9) 0.0378(5) Uani d 1 . . H H21A 0.015217 0.476108 0.669694 0.057 Uiso calc 1 . . H H21B 0.035856 0.580812 0.608633 0.057 Uiso calc 1 . . H H21C 0.066863 0.701625 0.672309 0.057 Uiso calc 1 . . C C22 0.34621(11) 0.0763(3) 0.54652(8) 0.0271(4) Uani d 1 . . H H22A 0.288167 0.004550 0.553438 0.041 Uiso calc 1 . . H H22B 0.386501 -0.024249 0.529772 0.041 Uiso calc 1 . . H H22C 0.327832 0.192700 0.517674 0.041 Uiso calc 1 . . C C3 0.52562(10) 0.2750(2) 0.55459(7) 0.0202(3) Uani d 1 . . H H3 0.493355 0.222681 0.516124 0.024 Uiso calc 1 . . C C4 0.61796(11) 0.3789(2) 0.55963(7) 0.0190(3) Uani d 1 . . C C5 0.67586(10) 0.4359(2) 0.62303(7) 0.0180(3) Uani d 1 . . C C6 0.65342(11) 0.6707(2) 0.63564(7) 0.0218(3) Uani d 1 . . H H6A 0.692482 0.713146 0.675594 0.026 Uiso calc 1 . . H H6B 0.672651 0.761032 0.604069 0.026 Uiso calc 1 . . C C7 0.54739(11) 0.7092(2) 0.63586(7) 0.0220(3) Uani d 1 . . H H7A 0.509788 0.691352 0.593857 0.026 Uiso calc 1 . . H H7B 0.539427 0.857263 0.648144 0.026 Uiso calc 1 . . C C8 0.50547(10) 0.5620(2) 0.67851(7) 0.0191(3) Uani d 1 . . C C9 0.63940(10) 0.3078(2) 0.67122(7) 0.0182(3) Uani d 1 . . C C10 0.78446(11) 0.4122(3) 0.62607(7) 0.0222(3) Uani d 1 . . H H10A 0.804318 0.519739 0.599017 0.027 Uiso calc 1 . . H H10B 0.818498 0.444174 0.668169 0.027 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 0.0186(5) 0.0217(6) 0.0243(6) -0.0033(4) 0.0018(4) -0.0049(5) O2 0.0266(6) 0.0293(6) 0.0191(6) 0.0028(5) 0.0061(5) 0.0040(5) O3 0.0232(6) 0.0330(7) 0.0229(6) 0.0051(5) 0.0002(5) 0.0084(5) C1 0.0191(7) 0.0180(7) 0.0164(7) 0.0000(6) 0.0026(6) 0.0009(6) C2 0.0160(7) 0.0134(7) 0.0221(7) 0.0018(5) 0.0000(6) 0.0001(6) C11 0.0162(7) 0.0226(8) 0.0235(8) -0.0006(6) 0.0007(6) 0.0025(6) C12 0.0171(7) 0.0229(8) 0.0253(8) 0.0003(6) 0.0007(6) -0.0007(6) C13 0.0256(8) 0.0272(9) 0.0359(10) 0.0047(7) 0.0039(7) -0.0028(8) C14 0.0327(9) 0.0318(10) 0.0308(9) 0.0006(7) 0.0119(7) 0.0016(8) C15 0.0246(8) 0.0327(9) 0.0213(8) -0.0013(7) 0.0022(6) -0.0069(7) C16 0.0208(8) 0.0222(8) 0.0219(8) 0.0032(6) 0.0031(6) -0.0022(6) C17 0.0224(8) 0.0319(9) 0.0231(8) 0.0017(7) 0.0050(6) -0.0011(7) C18 0.0246(8) 0.0313(9) 0.0291(9) 0.0026(7) 0.0087(7) -0.0041(7) C19 0.0254(8) 0.0319(10) 0.0235(8) 0.0005(7) 0.0060(7) 0.0035(7) C20 0.0359(10) 0.0408(12) 0.0402(11) -0.0035(9) 0.0009(8) -0.0066(9) C21 0.0230(9) 0.0478(12) 0.0417(11) 0.0009(8) 0.0048(8) 0.0060(9) C22 0.0212(8) 0.0291(9) 0.0281(9) -0.0046(7) -0.0017(7) -0.0087(7) C3 0.0205(7) 0.0212(8) 0.0170(7) 0.0018(6) -0.0008(6) -0.0037(6) C4 0.0203(7) 0.0165(7) 0.0194(8) 0.0054(6) 0.0022(6) 0.0013(6) C5 0.0172(7) 0.0185(8) 0.0180(7) -0.0003(6) 0.0025(6) -0.0006(6) C6 0.0241(8) 0.0176(8) 0.0245(8) -0.0014(6) 0.0065(6) -0.0012(6) C7 0.0242(8) 0.0159(7) 0.0262(8) 0.0026(6) 0.0058(6) -0.0014(6) C8 0.0198(7) 0.0201(8) 0.0170(7) 0.0013(6) 0.0025(6) -0.0025(6) C9 0.0207(7) 0.0163(7) 0.0161(7) 0.0005(6) 0.0003(6) -0.0018(6) C10 0.0183(7) 0.0236(8) 0.0242(8) -0.0015(6) 0.0035(6) -0.0002(6) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag C2 O1 C22 . . 117.71(12) ? C2 C1 C9 . . 107.24(12) ? C2 C1 C8 . . 113.22(12) ? C9 C1 C8 . . 109.15(12) ? C2 C1 H1 . . 109.1 ? C9 C1 H1 . . 109.1 ? C8 C1 H1 . . 109.1 ? O1 C2 C3 . . 125.94(14) ? O1 C2 C1 . . 111.29(12) ? C3 C2 C1 . . 122.77(13) ? C12 C11 C10 . . 127.01(15) ? C12 C11 H11 . . 116.5 ? C10 C11 H11 . . 116.5 ? C11 C12 C13 . . 120.73(15) ? C11 C12 C14 . . 125.18(15) ? C13 C12 C14 . . 114.07(14) ? C12 C13 H13A . . 109.5 ? C12 C13 H13B . . 109.5 ? H13A C13 H13B . . 109.5 ? C12 C13 H13C . . 109.5 ? H13A C13 H13C . . 109.5 ? H13B C13 H13C . . 109.5 ? C12 C14 H14A . . 109.5 ? C12 C14 H14B . . 109.5 ? H14A C14 H14B . . 109.5 ? C12 C14 H14C . . 109.5 ? H14A C14 H14C . . 109.5 ? H14B C14 H14C . . 109.5 ? C8 C15 H15A . . 109.5 ? C8 C15 H15B . . 109.5 ? H15A C15 H15B . . 109.5 ? C8 C15 H15C . . 109.5 ? H15A C15 H15C . . 109.5 ? H15B C15 H15C . . 109.5 ? C17 C16 C8 . . 117.03(13) ? C17 C16 H16A . . 108.0 ? C8 C16 H16A . . 108.0 ? C17 C16 H16B . . 108.0 ? C8 C16 H16B . . 108.0 ? H16A C16 H16B . . 107.3 ? C18 C17 C16 . . 110.21(14) ? C18 C17 H17A . . 109.6 ? C16 C17 H17A . . 109.6 ? C18 C17 H17B . . 109.6 ? C16 C17 H17B . . 109.6 ? H17A C17 H17B . . 108.1 ? C19 C18 C17 . . 128.37(16) ? C19 C18 H18 . . 115.8 ? C17 C18 H18 . . 115.8 ? C18 C19 C20 . . 124.57(16) ? C18 C19 C21 . . 121.04(17) ? C20 C19 C21 . . 114.36(16) ? C19 C20 H20A . . 109.5 ? C19 C20 H20B . . 109.5 ? H20A C20 H20B . . 109.5 ? C19 C20 H20C . . 109.5 ? H20A C20 H20C . . 109.5 ? H20B C20 H20C . . 109.5 ? C19 C21 H21A . . 109.5 ? C19 C21 H21B . . 109.5 ? H21A C21 H21B . . 109.5 ? C19 C21 H21C . . 109.5 ? H21A C21 H21C . . 109.5 ? H21B C21 H21C . . 109.5 ? O1 C22 H22A . . 109.5 ? O1 C22 H22B . . 109.5 ? H22A C22 H22B . . 109.5 ? O1 C22 H22C . . 109.5 ? H22A C22 H22C . . 109.5 ? H22B C22 H22C . . 109.5 ? C2 C3 C4 . . 121.28(14) ? C2 C3 H3 . . 119.4 ? C4 C3 H3 . . 119.4 ? O2 C4 C3 . . 121.74(14) ? O2 C4 C5 . . 119.27(14) ? C3 C4 C5 . . 118.99(13) ? C9 C5 C4 . . 109.70(12) ? C9 C5 C10 . . 113.49(12) ? C4 C5 C10 . . 111.23(12) ? C9 C5 C6 . . 105.56(12) ? C4 C5 C6 . . 107.55(12) ? C10 C5 C6 . . 108.98(12) ? C7 C6 C5 . . 113.00(12) ? C7 C6 H6A . . 109.0 ? C5 C6 H6A . . 109.0 ? C7 C6 H6B . . 109.0 ? C5 C6 H6B . . 109.0 ? H6A C6 H6B . . 107.8 ? C6 C7 C8 . . 114.29(13) ? C6 C7 H7A . . 108.7 ? C8 C7 H7A . . 108.7 ? C6 C7 H7B . . 108.7 ? C8 C7 H7B . . 108.7 ? H7A C7 H7B . . 107.6 ? C15 C8 C7 . . 109.82(13) ? C15 C8 C16 . . 110.96(12) ? C7 C8 C16 . . 107.18(12) ? C15 C8 C1 . . 107.69(13) ? C7 C8 C1 . . 109.14(12) ? C16 C8 C1 . . 112.04(12) ? O3 C9 C1 . . 122.82(14) ? O3 C9 C5 . . 124.51(14) ? C1 C9 C5 . . 112.66(12) ? C11 C10 C5 . . 116.15(13) ? C11 C10 H10A . . 108.2 ? C5 C10 H10A . . 108.2 ? C11 C10 H10B . . 108.2 ? C5 C10 H10B . . 108.2 ? H10A C10 H10B . . 107.4 ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag O1 C2 . 1.3445(17) ? O1 C22 . 1.4425(19) ? O2 C4 . 1.2263(18) ? O3 C9 . 1.2078(18) ? C1 C2 . 1.501(2) ? C1 C9 . 1.518(2) ? C1 C8 . 1.575(2) ? C1 H1 . 1.0000 ? C2 C3 . 1.346(2) ? C11 C12 . 1.331(2) ? C11 C10 . 1.498(2) ? C11 H11 . 0.9500 ? C12 C13 . 1.505(2) ? C12 C14 . 1.505(2) ? C13 H13A . 0.9800 ? C13 H13B . 0.9800 ? C13 H13C . 0.9800 ? C14 H14A . 0.9800 ? C14 H14B . 0.9800 ? C14 H14C . 0.9800 ? C15 C8 . 1.532(2) ? C15 H15A . 0.9800 ? C15 H15B . 0.9800 ? C15 H15C . 0.9800 ? C16 C17 . 1.532(2) ? C16 C8 . 1.542(2) ? C16 H16A . 0.9900 ? C16 H16B . 0.9900 ? C17 C18 . 1.503(2) ? C17 H17A . 0.9900 ? C17 H17B . 0.9900 ? C18 C19 . 1.329(2) ? C18 H18 . 0.9500 ? C19 C20 . 1.497(3) ? C19 C21 . 1.505(2) ? C20 H20A . 0.9800 ? C20 H20B . 0.9800 ? C20 H20C . 0.9800 ? C21 H21A . 0.9800 ? C21 H21B . 0.9800 ? C21 H21C . 0.9800 ? C22 H22A . 0.9800 ? C22 H22B . 0.9800 ? C22 H22C . 0.9800 ? C3 C4 . 1.450(2) ? C3 H3 . 0.9500 ? C4 C5 . 1.533(2) ? C5 C9 . 1.523(2) ? C5 C10 . 1.536(2) ? C5 C6 . 1.558(2) ? C6 C7 . 1.525(2) ? C6 H6A . 0.9900 ? C6 H6B . 0.9900 ? C7 C8 . 1.538(2) ? C7 H7A . 0.9900 ? C7 H7B . 0.9900 ? C10 H10A . 0.9900 ? C10 H10B . 0.9900 ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag C22 O1 C2 C3 . . . . 0.3(2) ? C22 O1 C2 C1 . . . . -179.43(13) ? C9 C1 C2 O1 . . . . 147.89(12) ? C8 C1 C2 O1 . . . . -91.66(15) ? C9 C1 C2 C3 . . . . -31.9(2) ? C8 C1 C2 C3 . . . . 88.60(17) ? C10 C11 C12 C13 . . . . 174.40(15) ? C10 C11 C12 C14 . . . . -4.1(3) ? C8 C16 C17 C18 . . . . 171.90(13) ? C16 C17 C18 C19 . . . . 107.5(2) ? C17 C18 C19 C20 . . . . 1.7(3) ? C17 C18 C19 C21 . . . . -176.41(16) ? O1 C2 C3 C4 . . . . 179.48(14) ? C1 C2 C3 C4 . . . . -0.8(2) ? C2 C3 C4 O2 . . . . -170.94(15) ? C2 C3 C4 C5 . . . . 8.2(2) ? O2 C4 C5 C9 . . . . -162.44(13) ? C3 C4 C5 C9 . . . . 18.39(18) ? O2 C4 C5 C10 . . . . -36.05(19) ? C3 C4 C5 C10 . . . . 144.78(14) ? O2 C4 C5 C6 . . . . 83.22(16) ? C3 C4 C5 C6 . . . . -95.96(15) ? C9 C5 C6 C7 . . . . -55.72(16) ? C4 C5 C6 C7 . . . . 61.36(16) ? C10 C5 C6 C7 . . . . -177.95(13) ? C5 C6 C7 C8 . . . . 52.82(18) ? C6 C7 C8 C15 . . . . 67.77(17) ? C6 C7 C8 C16 . . . . -171.61(13) ? C6 C7 C8 C1 . . . . -50.07(17) ? C17 C16 C8 C15 . . . . -57.88(18) ? C17 C16 C8 C7 . . . . -177.78(13) ? C17 C16 C8 C1 . . . . 62.53(17) ? C2 C1 C8 C15 . . . . 175.62(12) ? C9 C1 C8 C15 . . . . -65.02(15) ? C2 C1 C8 C7 . . . . -65.22(16) ? C9 C1 C8 C7 . . . . 54.14(16) ? C2 C1 C8 C16 . . . . 53.33(16) ? C9 C1 C8 C16 . . . . 172.69(12) ? C2 C1 C9 O3 . . . . -122.71(16) ? C8 C1 C9 O3 . . . . 114.28(16) ? C2 C1 C9 C5 . . . . 58.69(16) ? C8 C1 C9 C5 . . . . -64.32(15) ? C4 C5 C9 O3 . . . . 128.82(16) ? C10 C5 C9 O3 . . . . 3.7(2) ? C6 C5 C9 O3 . . . . -115.57(16) ? C4 C5 C9 C1 . . . . -52.61(16) ? C10 C5 C9 C1 . . . . -177.70(12) ? C6 C5 C9 C1 . . . . 63.01(15) ? C12 C11 C10 C5 . . . . 117.26(17) ? C9 C5 C10 C11 . . . . 68.76(17) ? C4 C5 C10 C11 . . . . -55.51(18) ? C6 C5 C10 C11 . . . . -173.92(13) ?