#------------------------------------------------------------------------------ #$Date: 2024-08-07 04:59:23 +0300 (Wed, 07 Aug 2024) $ #$Revision: 294021 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/02/32/2023236.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_2023236 loop_ _publ_author_name 'Jeyashri, K. R.' 'Logeshwari, G.' 'Rajapandiyan, U.' 'Sivakumar, K.' 'Selvanayagam, S.' 'Manikandan, H.' 'Kaviyarasu, K.' _publ_section_title ; Synthesis and crystal structure of (2E)-1-[3,5-bis(benzyloxy)phenyl]-3-(4-ethoxyphenyl)prop-2-en-1-one ; _journal_coeditor_code HB8103 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E Crystallographic Communications' _journal_paper_doi 10.1107/S2056989024007552 _journal_volume 80 _journal_year 2024 _chemical_formula_iupac 'C31 H28 O4' _chemical_formula_moiety 'C31 H28 O4' _chemical_formula_sum 'C31 H28 O4' _chemical_formula_weight 464.53 _chemical_name_common Organic _chemical_name_systematic ; (2E)-1-[3,5-Bis(benzyloxy)phenyl]-3-(4-ethoxyphenyl)prop-2-en-1-one ; _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens geom _audit_creation_method SHELXL-2019/3 _cell_angle_alpha 100.153(3) _cell_angle_beta 107.292(3) _cell_angle_gamma 90.789(4) _cell_formula_units_Z 2 _cell_length_a 9.0494(9) _cell_length_b 10.0326(11) _cell_length_c 14.6932(15) _cell_measurement_reflns_used 9430 _cell_measurement_temperature 298(2) _cell_measurement_theta_max 26.5745 _cell_measurement_theta_min 2.3033 _cell_volume 1250.6(2) _computing_cell_refinement ; SAINT V8.38A (Bruker, 2017) ; _computing_data_collection ; APEX3 v2017.3-0 (Bruker, 2017) ; _computing_data_reduction ; SAINT V8.38A (Bruker, 2017) ; _computing_molecular_graphics ; ORTEP-3 for Windows (Farrugia, 2012) and PLATON (Spek, 2020) ; _computing_publication_material ; SHELXL2019/3 (Sheldrick, 2015b) and PLATON (Spek, 2020) ; _computing_structure_refinement ; SHELXL2019/3 (Sheldrick, 2015b) ; _computing_structure_solution ; SHELXT2018/2 (Sheldrick, 2015a) ; _diffrn_ambient_temperature 298(2) _diffrn_detector_area_resol_mean 7.3910 _diffrn_measured_fraction_theta_full 0.996 _diffrn_measured_fraction_theta_max 0.994 _diffrn_measurement_device_type 'Bruker D8 Quest XRD' _diffrn_measurement_method 'Omega and Phi Scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0370 _diffrn_reflns_av_unetI/netI 0.0257 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_number 30243 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 26.984 _diffrn_reflns_theta_min 2.303 _exptl_absorpt_coefficient_mu 0.081 _exptl_absorpt_correction_type none _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.234 _exptl_crystal_density_method 'not measured' _exptl_crystal_description Block _exptl_crystal_F_000 492 _exptl_crystal_size_max 0.31 _exptl_crystal_size_mid 0.23 _exptl_crystal_size_min 0.19 _refine_diff_density_max 0.364 _refine_diff_density_min -0.184 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.048 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 317 _refine_ls_number_reflns 5428 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.048 _refine_ls_R_factor_all 0.0881 _refine_ls_R_factor_gt 0.0565 _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^)+(0.0755P)^2^+0.3440P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1501 _refine_ls_wR_factor_ref 0.1779 _reflns_number_gt 3607 _reflns_number_total 5428 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file hb8103.cif _cod_data_source_block I _cod_database_code 2023236 _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 1084.99 21.60 -1 0 0 1082.39 20.50 -1 0 0 1028.40 21.00 -1 0 0 1023.50 22.50 -1 0 0 1034.30 21.10 -1 0 0 1056.99 20.70 1 0 0 1039.40 22.20 1 0 0 1055.99 22.70 -2 0 0 691.13 15.10 -2 0 0 689.13 16.60 -2 0 0 706.73 15.90 -2 0 0 685.03 18.30 -2 0 0 698.83 15.50 -2 0 0 714.73 17.70 -2 0 0 685.83 14.60 2 0 0 680.13 17.50 2 0 0 702.33 16.40 2 0 0 713.63 15.30 2 0 0 735.23 16.10 2 0 0 728.23 18.30 2 0 0 677.43 14.50 -3 0 0 2892.71 65.29 -3 0 0 2963.10 60.09 -3 0 0 3001.20 59.09 -3 0 0 3133.29 64.89 -3 0 0 3053.69 59.99 -3 0 0 3086.09 61.29 3 0 0 3115.99 64.09 3 0 0 2937.21 61.79 3 0 0 3065.39 59.59 3 0 0 2916.41 64.49 3 0 0 3021.80 61.29 3 0 0 3025.10 58.59 -4 0 0 1328.97 29.70 -4 0 0 1381.66 31.30 -4 0 0 1289.37 35.80 -4 0 0 1308.77 34.40 -4 0 0 1355.36 29.50 4 0 0 1353.06 28.50 4 0 0 1374.36 27.50 4 0 0 1413.16 32.20 4 0 0 1365.86 34.30 4 0 0 1358.86 31.20 4 0 0 1366.26 35.10 -5 0 0 595.24 15.30 -5 0 0 606.64 16.30 -5 0 0 566.34 17.40 -5 0 0 596.54 20.80 -5 0 0 587.24 19.90 -5 0 0 535.35 21.40 5 0 0 623.84 18.40 5 0 0 580.94 21.40 -6 0 0 27.40 3.10 -6 0 0 29.10 2.70 -6 0 0 26.00 4.80 -6 0 0 34.70 3.80 6 0 0 42.20 5.40 6 0 0 31.00 3.90 -7 0 0 14.70 2.20 -7 0 0 13.80 3.10 -7 0 0 15.70 3.20 7 0 0 11.90 3.20 7 0 0 11.10 3.30 -8 0 0 3.00 2.40 -8 0 0 2.50 1.60 8 0 0 3.90 2.60 8 0 0 -0.50 2.50 -9 0 0 7.80 2.70 -9 0 0 4.80 3.10 9 0 0 11.30 3.90 9 0 0 7.70 3.20 -10 0 0 5.60 3.10 10 0 0 -1.10 3.50 10 0 0 8.60 4.00 11 -1 0 8.30 3.80 11 -1 0 0.70 3.70 -11 1 0 -4.50 2.50 10 -1 0 13.50 5.00 10 -1 0 4.70 3.60 -10 1 0 17.50 4.20 9 -1 0 2.80 2.90 9 -1 0 7.00 3.10 8 -1 0 21.60 4.90 8 -1 0 23.50 5.20 -8 1 0 16.20 3.80 -8 1 0 17.70 4.00 7 -1 0 4.60 3.80 7 -1 0 3.80 2.40 -7 1 0 4.10 2.00 -7 1 0 3.60 1.80 6 -1 0 13.40 1.80 6 -1 0 13.90 4.10 6 -1 0 13.30 1.80 -6 1 0 10.70 2.20 -6 1 0 13.70 3.10 -6 1 0 14.50 2.80 -6 1 0 14.70 4.10 5 -1 0 41.90 2.70 5 -1 0 44.70 3.20 5 -1 0 44.70 5.40 5 -1 0 45.90 3.40 5 -1 0 43.00 4.40 -5 1 0 46.40 4.40 -5 1 0 47.30 3.80 -5 1 0 50.89 5.40 -5 1 0 46.10 3.60 -5 1 0 42.00 5.30 4 -1 0 399.66 15.50 4 -1 0 386.96 11.50 4 -1 0 399.06 11.00 4 -1 0 383.96 10.80 4 -1 0 402.36 10.90 4 -1 0 426.06 14.20 -4 1 0 406.56 12.10 -4 1 0 422.76 15.10 -4 1 0 393.46 12.10 -4 1 0 408.16 13.40 -4 1 0 373.76 15.80 3 -1 0 140.59 4.80 3 -1 0 149.29 5.40 3 -1 0 144.89 6.90 3 -1 0 140.19 5.70 3 -1 0 150.18 7.90 3 -1 0 153.38 5.60 -3 1 0 147.99 5.80 -3 1 0 149.19 6.10 -3 1 0 147.19 6.50 -3 1 0 153.18 8.70 -1 -1 0 250.87 6.80 -1 -1 0 258.67 7.10 -1 -1 0 235.58 6.60 -1 -1 0 274.37 6.00 -1 -1 0 264.87 6.80 -1 -1 0 260.07 7.00 1 1 0 264.07 7.80 1 1 0 261.97 7.00 1 1 0 272.37 6.50 1 1 0 258.07 6.70 1 1 0 255.87 7.20 1 1 0 256.17 6.00 -2 -1 0 1202.58 24.70 -2 -1 0 1163.38 26.20 -2 -1 0 1109.59 23.90 -2 -1 0 1138.79 23.10 -2 -1 0 1162.68 26.90 -2 -1 0 1168.38 26.80 -2 -1 0 1182.68 25.10 -2 -1 0 1134.99 27.00 2 1 0 1118.69 26.50 2 1 0 1195.68 25.00 2 1 0 1124.49 26.90 2 1 0 1179.68 23.70 2 1 0 1109.49 26.10 -3 -1 0 506.95 15.60 -3 -1 0 474.55 14.80 -3 -1 0 465.15 15.40 -3 -1 0 502.45 14.50 -3 -1 0 466.85 12.80 -3 -1 0 486.65 11.10 -3 -1 0 452.45 12.10 3 1 0 478.15 13.20 3 1 0 460.25 15.20 3 1 0 468.55 14.70 -4 -1 0 9.90 2.30 -4 -1 0 9.60 1.50 -4 -1 0 10.10 2.10 -4 -1 0 4.80 1.90 -4 -1 0 12.10 2.80 -4 -1 0 9.90 2.90 -4 -1 0 7.60 1.80 4 1 0 5.90 2.20 4 1 0 9.30 2.20 4 1 0 7.40 2.30 -5 -1 0 2.70 1.30 -5 -1 0 5.40 1.60 -5 -1 0 6.50 2.00 -5 -1 0 3.30 1.90 -5 -1 0 3.20 1.60 -5 -1 0 7.60 2.70 -5 -1 0 4.10 1.80 5 1 0 2.50 2.10 5 1 0 4.70 1.60 5 1 0 5.60 2.30 -6 -1 0 17.00 3.00 -6 -1 0 14.30 2.50 -6 -1 0 13.40 3.20 -6 -1 0 14.30 3.50 -6 -1 0 11.80 3.30 6 1 0 11.60 3.50 6 1 0 11.70 3.30 6 1 0 16.20 3.00 -7 -1 0 0.00 1.20 -7 -1 0 -2.60 1.20 -7 -1 0 1.20 1.20 7 1 0 0.20 1.10 7 1 0 1.40 2.50 7 1 0 1.00 1.90 -8 -1 0 2.20 1.50 -8 -1 0 -1.20 1.40 -8 -1 0 3.30 1.20 8 1 0 0.60 2.20 8 1 0 -0.50 1.70 -9 -1 0 3.50 2.40 -9 -1 0 3.40 1.90 -9 -1 0 4.80 2.40 9 1 0 1.10 2.70 9 1 0 6.70 3.20 -10 -1 0 -0.70 2.20 10 1 0 -4.10 2.60 10 -2 0 0.20 2.40 10 -2 0 1.10 3.30 -10 2 0 2.90 2.40 9 -2 0 -2.40 2.40 9 -2 0 0.30 2.70 -9 2 0 2.40 2.00 8 -2 0 71.49 7.70 8 -2 0 92.09 9.50 -8 2 0 76.09 6.60 -8 2 0 71.29 7.00 7 -2 0 36.80 6.50 7 -2 0 39.30 3.40 7 -2 0 45.50 5.90 -7 2 0 44.20 4.80 -7 2 0 48.50 5.50 6 -2 0 17.60 4.40 6 -2 0 23.70 2.70 6 -2 0 24.20 4.70 6 -2 0 19.20 2.40 -6 2 0 26.20 5.00 -6 2 0 30.40 4.90 -6 2 0 27.70 5.00 -6 2 0 30.00 4.00 5 -2 0 48.70 5.60 5 -2 0 52.69 4.30 5 -2 0 45.50 5.00 5 -2 0 52.09 4.00 5 -2 0 46.60 3.80 -5 2 0 56.29 5.50 -5 2 0 51.69 4.40 -5 2 0 56.29 4.80 -5 2 0 47.90 4.60 4 -2 0 5.60 2.10 4 -2 0 4.30 1.30 4 -2 0 4.60 1.80 4 -2 0 4.90 1.20 4 -2 0 7.60 1.90 4 -2 0 4.20 1.60 -4 2 0 4.60 1.70 -4 2 0 0.90 1.60 -4 2 0 8.40 2.10 -4 2 0 6.80 2.10 3 -2 0 139.69 7.70 3 -2 0 125.69 6.10 3 -2 0 126.79 6.30 3 -2 0 136.49 5.80 -3 2 0 116.19 7.40 -3 2 0 122.29 6.70 -3 2 0 128.69 6.70 -3 2 0 133.19 6.10 2 -2 0 4247.57 83.49 2 -2 0 4080.99 84.39 2 -2 0 4146.98 82.69 2 -2 0 4070.39 84.79 -2 2 0 4309.17 82.89 -2 2 0 4028.10 83.79 -2 2 0 4005.00 85.09 -2 2 0 4280.47 85.19 0 -2 0 2852.71 58.99 0 -2 0 2831.62 56.89 0 2 0 2814.22 56.99 -1 -2 0 951.40 22.10 -1 -2 0 885.11 18.70 -1 -2 0 887.11 19.70 -1 -2 0 882.11 18.70 -1 -2 0 912.61 21.80 -1 -2 0 903.71 20.40 1 2 0 894.21 21.70 1 2 0 904.51 19.70 1 2 0 892.71 18.60 1 2 0 908.71 21.70 1 2 0 886.81 20.40 -2 -2 0 1311.27 29.30 -2 -2 0 1310.87 27.10 -2 -2 0 1282.37 28.60 -2 -2 0 1286.77 31.00 -2 -2 0 1288.47 29.50 -2 -2 0 1336.67 29.50 -2 -2 0 1352.86 27.00 2 2 0 1320.57 26.80 2 2 0 1313.57 29.30 2 2 0 1309.67 30.10 2 2 0 1362.76 31.50 2 2 0 1297.97 26.70 2 2 0 1288.27 28.30 -3 -2 0 8.90 1.70 -3 -2 0 5.50 1.10 -3 -2 0 9.30 2.50 -3 -2 0 6.90 1.90 -3 -2 0 6.80 1.40 -3 -2 0 5.90 1.10 -3 -2 0 9.10 2.40 -3 -2 0 5.40 1.70 3 2 0 7.70 1.40 3 2 0 5.90 1.80 3 2 0 5.60 1.50 3 2 0 4.30 1.30 -4 -2 0 181.88 6.00 -4 -2 0 189.98 7.50 -4 -2 0 169.88 9.40 -4 -2 0 182.18 9.00 -4 -2 0 184.48 6.90 -4 -2 0 190.18 10.10 4 2 0 178.28 9.90 4 2 0 184.28 8.00 4 2 0 182.48 8.80 -5 -2 0 121.49 5.20 -5 -2 0 123.49 6.40 -5 -2 0 125.09 8.00 -5 -2 0 124.39 7.90 -5 -2 0 112.49 8.30 -5 -2 0 125.39 8.80 5 2 0 120.09 7.00 5 2 0 122.59 7.80 5 2 0 121.69 8.60 -6 -2 0 0.30 1.50 -6 -2 0 5.20 1.70 -6 -2 0 3.60 1.40 -6 -2 0 6.30 2.90 -6 -2 0 3.90 1.70 -6 -2 0 4.10 1.40 6 2 0 3.30 2.30 6 2 0 1.00 1.60 6 2 0 4.90 2.30 -7 -2 0 52.39 4.30 -7 -2 0 63.09 5.10 -7 -2 0 45.90 5.10 7 2 0 52.99 6.90 7 2 0 54.19 5.60 7 2 0 56.79 6.50 -8 -2 0 -1.70 1.90 -8 -2 0 -2.00 1.30 -8 -2 0 0.00 2.10 8 2 0 -2.40 1.90 8 2 0 -4.00 1.60 8 2 0 -4.20 1.70 -9 -2 0 6.00 2.20 -9 -2 0 4.40 2.50 -9 -2 0 4.50 2.20 9 2 0 4.30 3.00 9 2 0 5.70 2.80 -10 -2 0 9.00 4.50 -10 -2 0 3.60 2.40 10 2 0 9.30 3.40 10 2 0 8.00 3.60 10 -3 0 2.90 2.70 10 -3 0 2.30 2.30 -10 3 0 -1.30 2.00 9 -3 0 4.50 3.30 9 -3 0 0.30 2.00 -9 3 0 -1.50 2.20 -9 3 0 4.50 2.80 8 -3 0 265.27 15.10 8 -3 0 246.78 9.40 8 -3 0 277.07 17.00 8 -3 0 246.18 9.90 -8 3 0 247.48 12.60 7 -3 0 119.69 6.90 7 -3 0 138.19 10.50 7 -3 0 135.29 11.20 7 -3 0 123.19 6.80 -7 3 0 119.69 9.00 -7 3 0 124.19 8.80 -7 3 0 128.19 8.50 6 -3 0 580.64 17.90 6 -3 0 543.65 16.90 6 -3 0 568.14 15.20 6 -3 0 572.14 18.00 6 -3 0 595.44 22.20 6 -3 0 588.04 23.30 -6 3 0 546.85 20.50 -6 3 0 536.45 19.80 -6 3 0 562.04 18.90 -6 3 0 547.35 21.50 5 -3 0 1.70 1.10 5 -3 0 0.60 1.00 5 -3 0 -0.10 0.70 5 -3 0 0.60 1.10 5 -3 0 0.10 1.20 5 -3 0 -1.00 1.10 -5 3 0 1.10 1.40 -5 3 0 2.00 1.50 4 -3 0 27.60 3.30 4 -3 0 22.30 4.00 4 -3 0 24.20 3.50 4 -3 0 25.00 3.00 -4 3 0 27.60 3.60 -4 3 0 29.70 4.60 -4 3 0 22.50 3.00 3 -3 0 246.48 9.40 3 -3 0 259.27 11.40 3 -3 0 290.17 11.50 3 -3 0 239.38 9.90 -3 3 0 247.38 9.60 -3 3 0 245.38 11.50 -3 3 0 243.88 10.50 2 -3 0 153.58 7.10 2 -3 0 142.09 7.80 2 -3 0 131.39 6.90 -2 3 0 135.09 7.80 -2 3 0 132.29 7.10 -2 3 0 144.09 6.30 1 -3 0 1284.27 29.60 1 -3 0 1260.37 31.90 1 -3 0 1291.97 28.40 1 -3 0 1278.77 28.30 -1 3 0 1228.68 31.80 -1 3 0 1220.28 29.60 -1 3 0 1244.28 28.00 0 -3 0 17.00 1.70 0 -3 0 22.90 2.20 0 3 0 14.30 1.70 -1 -3 0 33.50 3.40 -1 -3 0 29.90 2.50 -1 -3 0 30.90 2.60 -1 -3 0 33.00 2.10 1 3 0 29.90 2.50 1 3 0 30.50 2.60 1 3 0 31.90 3.20 1 3 0 33.10 3.50 1 3 0 29.80 1.90 -2 -3 0 434.76 10.60 -2 -3 0 439.26 14.10 -2 -3 0 405.86 14.30 -2 -3 0 408.96 11.60 -2 -3 0 425.26 12.90 -2 -3 0 421.66 11.50 2 3 0 417.06 13.80 2 3 0 439.06 11.30 2 3 0 432.46 10.60 2 3 0 438.46 10.50 2 3 0 426.76 13.30 2 3 0 427.16 14.60 -3 -3 0 530.75 13.00 -3 -3 0 528.65 16.00 -3 -3 0 542.15 13.50 -3 -3 0 535.85 15.10 -3 -3 0 550.34 18.10 -3 -3 0 549.25 16.10 -3 -3 0 526.55 16.20 3 3 0 520.95 14.50 3 3 0 552.54 18.50 3 3 0 513.45 15.60 3 3 0 545.75 17.20 -4 -3 0 37.40 3.30 -4 -3 0 36.90 2.70 -4 -3 0 31.40 3.80 -4 -3 0 44.00 4.80 -4 -3 0 37.50 3.30 -4 -3 0 33.30 5.50 -4 -3 0 36.30 4.00 -4 -3 0 40.10 2.70 4 3 0 42.20 4.90 4 3 0 33.40 3.50 4 3 0 31.50 3.00 4 3 0 43.70 4.80 -5 -3 0 10.50 2.10 -5 -3 0 12.00 1.90 -5 -3 0 11.60 3.80 5 3 0 9.60 2.70 5 3 0 8.10 3.30 -6 -3 0 5.90 2.80 -6 -3 0 6.70 2.70 -6 -3 0 3.70 1.80 -6 -3 0 3.00 1.50 -6 -3 0 4.90 1.50 -6 -3 0 6.30 1.60 6 3 0 8.20 2.40 6 3 0 3.90 2.30 6 3 0 8.50 3.30 -7 -3 0 0.90 1.30 -7 -3 0 -1.70 1.60 -7 -3 0 -1.20 1.60 -7 -3 0 0.70 1.50 7 3 0 -0.70 2.20 7 3 0 1.80 2.10 7 3 0 2.80 2.20 -8 -3 0 16.60 3.30 -8 -3 0 15.40 3.20 8 3 0 22.30 4.30 8 3 0 13.70 4.60 8 3 0 10.60 3.60 -9 -3 0 2.60 2.60 -9 -3 0 3.30 1.90 9 3 0 -1.70 2.70 9 3 0 0.30 2.50 9 3 0 2.30 2.90 -10 -3 0 6.30 3.50 10 3 0 -3.90 2.60 10 -4 0 7.90 3.90 10 -4 0 8.80 3.60 -10 4 0 1.90 2.60 -10 4 0 -0.10 3.30 9 -4 0 4.70 2.40 9 -4 0 6.60 3.20 9 -4 0 3.90 2.20 9 -4 0 4.50 2.20 -9 4 0 13.90 3.50 -9 4 0 6.00 3.80 8 -4 0 17.00 3.20 8 -4 0 14.50 4.30 8 -4 0 8.00 3.80 8 -4 0 14.80 2.80 -8 4 0 6.00 3.00 -8 4 0 12.80 3.20 7 -4 0 248.38 11.30 7 -4 0 237.48 10.60 7 -4 0 235.18 16.90 7 -4 0 254.57 15.70 7 -4 0 238.48 11.90 -7 4 0 245.98 12.60 -7 4 0 257.27 13.80 6 -4 0 4.20 1.60 6 -4 0 1.30 1.80 6 -4 0 7.20 2.00 6 -4 0 2.80 1.80 6 -4 0 7.00 3.30 -6 4 0 3.10 1.80 -6 4 0 6.90 2.50 -6 4 0 3.30 2.00 5 -4 0 696.83 25.00 5 -4 0 679.43 22.80 5 -4 0 694.23 20.90 5 -4 0 685.83 21.50 -5 4 0 724.93 22.00 -5 4 0 710.93 24.70 -5 4 0 684.23 23.70 4 -4 0 218.08 10.30 4 -4 0 220.28 9.90 4 -4 0 209.08 11.20 4 -4 0 225.78 11.90 -4 4 0 211.08 11.10 -4 4 0 201.48 11.60 -4 4 0 214.78 9.90 3 -4 0 219.88 10.00 3 -4 0 201.68 10.20 3 -4 0 194.18 10.70 3 -4 0 222.08 9.50 -3 4 0 225.18 10.70 -3 4 0 206.08 11.40 -3 4 0 220.98 9.40 2 -4 0 22.20 3.40 2 -4 0 19.40 3.70 2 -4 0 29.50 3.40 -2 4 0 21.90 4.40 -2 4 0 26.30 4.20 1 -4 0 10.10 2.80 1 -4 0 10.60 2.40 1 -4 0 11.70 2.10 1 -4 0 10.70 2.00 -1 4 0 11.10 1.90 -1 4 0 15.20 2.10 -1 4 0 11.30 2.90 -1 4 0 15.10 3.00 0 -4 0 76.89 4.90 0 -4 0 84.69 6.50 0 -4 0 65.69 4.00 0 -4 0 71.99 5.30 0 4 0 75.79 4.00 0 4 0 75.89 4.50 0 4 0 76.59 6.20 -1 -4 0 332.47 11.10 -1 -4 0 349.47 11.50 -1 -4 0 326.27 13.60 1 4 0 344.77 11.40 1 4 0 334.17 11.30 1 4 0 320.27 13.40 1 4 0 339.27 12.90 1 4 0 349.67 9.50 -2 -4 0 100.19 6.80 -2 -4 0 105.19 5.20 -2 -4 0 97.39 5.70 -2 -4 0 99.89 6.80 2 4 0 95.29 4.00 2 4 0 93.59 7.60 2 4 0 90.69 4.80 2 4 0 98.49 6.90 2 4 0 100.29 5.90 2 4 0 97.99 3.40 -3 -4 0 0.30 0.70 -3 -4 0 1.20 1.00 -3 -4 0 0.50 0.80 -3 -4 0 -0.40 0.90 -3 -4 0 -1.70 0.70 -3 -4 0 -0.30 0.90 -3 -4 0 0.60 1.00 3 4 0 0.50 0.80 3 4 0 0.90 1.20 3 4 0 -0.10 0.70 3 4 0 2.80 1.70 3 4 0 -0.30 0.60 -4 -4 0 27.30 2.60 -4 -4 0 27.20 2.50 -4 -4 0 27.90 3.40 -4 -4 0 31.30 3.80 -4 -4 0 25.90 5.10 -4 -4 0 35.70 4.70 -4 -4 0 29.70 3.40 4 4 0 29.90 3.20 4 4 0 30.70 5.60 4 4 0 27.60 4.80 4 4 0 29.10 3.00 -5 -4 0 27.60 5.50 -5 -4 0 25.80 3.10 -5 -4 0 30.20 2.70 -5 -4 0 29.60 3.60 -5 -4 0 22.20 2.40 -5 -4 0 38.30 6.80 -5 -4 0 19.80 3.80 5 4 0 24.30 3.40 5 4 0 19.40 4.40 5 4 0 25.20 3.20 5 4 0 23.40 4.50 -6 -4 0 0.50 1.10 -6 -4 0 -0.90 0.80 -6 -4 0 1.80 1.80 -6 -4 0 1.10 1.60 6 4 0 4.40 2.70 6 4 0 -0.40 1.40 -7 -4 0 10.30 6.30 -7 -4 0 1.60 2.10 -7 -4 0 0.60 1.40 7 4 0 4.50 2.30 7 4 0 2.60 2.70 -8 -4 0 -2.60 1.90 -8 -4 0 -2.70 2.50 -8 -4 0 -0.30 1.50 8 4 0 1.10 2.40 8 4 0 -0.10 2.90 -9 -4 0 4.70 2.00 -9 -4 0 4.80 2.80 -9 -4 0 1.80 2.30 9 4 0 -4.80 3.90 9 4 0 3.70 3.70 -10 -4 0 -1.40 2.20 10 4 0 2.30 3.00 10 4 0 5.90 4.20 10 -5 0 6.50 2.90 10 -5 0 9.70 4.30 10 -5 0 19.60 3.50 10 -5 0 11.40 5.80 -10 5 0 12.20 3.40 9 -5 0 5.60 3.80 9 -5 0 7.80 2.60 9 -5 0 10.60 2.80 9 -5 0 14.70 5.00 -9 5 0 10.10 3.40 -9 5 0 9.30 3.90 8 -5 0 2.50 2.20 8 -5 0 0.40 3.30 8 -5 0 3.70 2.40 8 -5 0 3.90 3.20 8 -5 0 5.00 2.10 -8 5 0 3.90 2.30 -8 5 0 7.50 3.00 7 -5 0 1020.20 34.90 7 -5 0 961.90 34.70 7 -5 0 937.11 29.90 7 -5 0 947.01 28.40 7 -5 0 927.11 27.70 7 -5 0 952.90 24.30 -7 5 0 1001.30 37.20 -7 5 0 929.01 29.70 6 -5 0 351.26 16.10 6 -5 0 355.16 17.80 6 -5 0 323.27 14.50 -6 5 0 304.47 16.50 -6 5 0 313.87 14.60 5 -5 0 367.76 17.10 5 -5 0 375.56 16.70 5 -5 0 378.56 15.40 5 -5 0 366.66 14.60 -5 5 0 372.76 16.90 -5 5 0 330.17 17.10 -5 5 0 381.46 15.30 4 -5 0 388.86 16.50 4 -5 0 388.76 14.80 4 -5 0 379.36 17.10 4 -5 0 379.26 15.20 -4 5 0 393.86 16.80 -4 5 0 401.26 18.30 -4 5 0 391.56 14.80 3 -5 0 832.42 25.00 3 -5 0 828.72 25.10 3 -5 0 894.41 28.90 3 -5 0 840.22 24.20 -3 5 0 848.72 28.80 -3 5 0 882.81 26.70 -3 5 0 853.31 23.90 2 -5 0 1592.94 42.40 2 -5 0 1573.74 42.30 2 -5 0 1535.25 36.70 2 -5 0 1526.75 37.20 -2 5 0 1490.25 39.20 -2 5 0 1557.24 43.00 1 -5 0 750.82 22.50 1 -5 0 831.82 26.80 1 -5 0 761.42 19.40 1 -5 0 772.12 21.30 -1 5 0 780.12 20.50 -1 5 0 807.72 26.70 -1 5 0 778.72 21.50 -1 5 0 787.22 23.40 0 -5 0 698.03 23.80 0 -5 0 645.84 18.20 0 -5 0 683.83 19.90 0 5 0 648.84 20.00 0 5 0 673.73 19.00 0 5 0 671.93 23.50 0 5 0 666.83 17.40 -1 -5 0 98.39 7.80 -1 -5 0 102.49 5.30 -1 -5 0 108.89 6.30 -1 -5 0 110.59 6.30 1 5 0 97.59 6.00 1 5 0 105.69 4.90 1 5 0 108.99 7.50 1 5 0 113.39 6.40 1 5 0 85.39 7.30 -2 -5 0 6.40 1.90 -2 -5 0 6.90 1.60 -2 -5 0 4.80 1.40 -2 -5 0 4.60 2.00 2 5 0 5.40 2.20 2 5 0 4.10 1.10 2 5 0 9.00 2.80 2 5 0 7.20 2.00 -3 -5 0 50.19 4.80 -3 -5 0 51.39 4.60 -3 -5 0 54.79 5.50 -3 -5 0 45.50 5.30 -3 -5 0 56.89 4.00 -3 -5 0 48.20 3.40 3 5 0 52.39 5.40 3 5 0 54.39 5.10 3 5 0 44.60 3.30 3 5 0 45.60 3.00 3 5 0 46.50 5.40 3 5 0 46.80 2.70 -4 -5 0 49.60 6.60 -4 -5 0 55.69 5.20 -4 -5 0 56.19 3.70 -4 -5 0 51.49 6.00 -4 -5 0 58.29 5.60 -4 -5 0 55.09 4.90 -4 -5 0 58.79 4.10 4 5 0 50.79 5.30 4 5 0 56.09 3.70 4 5 0 57.19 6.50 4 5 0 54.89 5.90 -5 -5 0 67.39 4.20 -5 -5 0 73.29 9.60 -5 -5 0 52.79 5.20 -5 -5 0 60.49 4.30 -5 -5 0 58.69 4.90 5 5 0 76.29 8.90 5 5 0 65.59 7.60 5 5 0 57.19 5.20 5 5 0 71.69 4.90 -6 -5 0 39.80 3.40 -6 -5 0 41.50 7.80 -6 -5 0 32.30 3.80 -6 -5 0 41.10 4.10 6 5 0 38.70 4.30 6 5 0 34.00 7.00 -7 -5 0 -1.90 2.40 -7 -5 0 -1.10 1.40 -7 -5 0 -0.90 1.50 -7 -5 0 -1.40 1.70 7 5 0 5.10 4.00 7 5 0 0.40 1.70 -8 -5 0 -0.30 1.60 -8 -5 0 -1.30 1.70 8 5 0 -0.70 1.70 8 5 0 -2.20 2.50 -9 -5 0 3.50 2.20 9 5 0 5.80 2.60 9 5 0 0.20 3.70 10 -6 0 1.50 2.40 10 -6 0 0.30 2.20 10 -6 0 -2.60 2.80 -10 6 0 -0.40 1.90 9 -6 0 -1.90 2.10 9 -6 0 4.60 3.10 9 -6 0 1.90 3.00 9 -6 0 1.20 3.50 -9 6 0 -0.70 2.00 8 -6 0 5.50 3.00 8 -6 0 -1.70 2.20 8 -6 0 1.60 2.00 8 -6 0 0.30 2.60 -8 6 0 0.70 1.90 7 -6 0 424.86 19.50 7 -6 0 460.45 18.40 7 -6 0 468.15 23.60 7 -6 0 439.26 14.70 7 -6 0 477.05 22.20 -7 6 0 440.36 18.90 6 -6 0 9.40 3.10 6 -6 0 12.60 3.80 6 -6 0 15.30 4.70 6 -6 0 12.60 3.30 -6 6 0 9.30 3.20 -6 6 0 9.10 3.70 5 -6 0 490.35 18.80 5 -6 0 511.45 20.80 5 -6 0 503.65 19.50 5 -6 0 494.45 21.60 -5 6 0 513.75 21.80 -5 6 0 510.25 23.10 4 -6 0 7.30 2.20 4 -6 0 2.70 2.10 4 -6 0 2.10 1.50 4 -6 0 2.10 1.60 -4 6 0 3.20 1.80 -4 6 0 5.90 2.70 -4 6 0 6.30 2.70 3 -6 0 23.90 4.80 -3 6 0 21.40 4.50 2 -6 0 4.00 2.00 2 -6 0 2.30 1.90 2 -6 0 0.90 1.40 2 -6 0 2.90 1.60 -2 6 0 1.50 1.30 -2 6 0 3.10 1.50 1 -6 0 253.37 11.70 1 -6 0 256.27 8.70 1 -6 0 254.87 14.40 1 -6 0 240.08 10.60 -1 6 0 246.88 14.40 -1 6 0 255.47 11.20 -1 6 0 245.18 12.00 -1 6 0 242.58 9.90 0 -6 0 8.20 2.20 0 -6 0 11.00 3.20 0 -6 0 14.80 3.20 0 6 0 7.30 1.90 0 6 0 10.60 3.10 0 6 0 14.10 3.40 -1 -6 0 45.30 4.40 -1 -6 0 48.10 6.00 -1 -6 0 41.90 3.80 -1 -6 0 42.40 7.70 1 6 0 42.10 5.30 1 6 0 47.20 3.40 1 6 0 45.50 4.70 1 6 0 47.50 5.90 1 6 0 46.20 4.50 -2 -6 0 8.70 2.60 -2 -6 0 4.40 1.60 -2 -6 0 4.40 1.40 -2 -6 0 8.00 2.70 2 6 0 5.60 1.90 2 6 0 5.10 2.40 2 6 0 12.20 2.80 2 6 0 8.10 3.20 2 6 0 7.50 1.60 -3 -6 0 28.70 2.90 -3 -6 0 20.50 4.00 -3 -6 0 25.40 4.20 3 6 0 27.70 3.30 3 6 0 30.00 4.10 3 6 0 26.20 2.50 3 6 0 28.60 5.80 3 6 0 28.50 5.10 -4 -6 0 -1.50 1.00 -4 -6 0 -0.10 1.50 -4 -6 0 -0.10 1.30 -4 -6 0 1.50 1.10 -4 -6 0 0.40 1.70 4 6 0 1.60 1.60 4 6 0 -0.60 1.60 4 6 0 2.00 1.10 4 6 0 0.50 1.80 -5 -6 0 84.59 6.40 -5 -6 0 94.19 7.50 -5 -6 0 93.09 5.30 -5 -6 0 102.49 12.60 -5 -6 0 89.09 5.70 5 6 0 98.49 5.40 5 6 0 91.29 7.20 5 6 0 83.39 8.50 5 6 0 94.39 9.30 -6 -6 0 2.70 2.40 -6 -6 0 0.40 1.20 -6 -6 0 5.10 2.10 -6 -6 0 2.70 1.40 6 6 0 1.00 1.60 6 6 0 1.00 2.90 6 6 0 3.90 3.10 -7 -6 0 11.00 2.40 -7 -6 0 8.20 2.20 -7 -6 0 11.30 2.80 -7 -6 0 19.70 2.90 7 6 0 13.60 5.10 7 6 0 14.40 3.20 -8 -6 0 6.30 2.90 -8 -6 0 11.60 3.00 8 6 0 -2.60 4.20 8 6 0 6.80 4.60 -9 -6 0 -4.30 1.80 9 6 0 -2.40 2.20 9 6 0 7.70 4.20 9 -7 0 8.70 3.60 9 -7 0 13.90 4.30 9 -7 0 16.80 6.10 -9 7 0 13.50 4.10 8 -7 0 -1.70 1.30 8 -7 0 0.10 2.40 8 -7 0 -2.70 2.20 8 -7 0 7.60 3.30 -8 7 0 -0.10 2.00 7 -7 0 93.99 9.70 7 -7 0 107.09 11.30 7 -7 0 87.09 7.60 7 -7 0 97.49 9.30 -7 7 0 92.39 8.10 6 -7 0 0.30 1.90 6 -7 0 -2.50 1.80 6 -7 0 2.30 2.20 -6 7 0 -0.70 1.70 5 -7 0 40.30 8.60 5 -7 0 41.80 5.90 5 -7 0 49.10 6.00 -5 7 0 39.60 5.30 4 -7 0 259.67 13.10 4 -7 0 253.37 15.70 -4 7 0 255.57 12.50 3 -7 0 123.19 7.80 3 -7 0 119.19 8.30 3 -7 0 117.39 8.60 3 -7 0 130.29 10.90 -3 7 0 112.59 9.30 -3 7 0 134.29 8.50 -3 7 0 122.59 7.90 -3 7 0 120.39 11.10 2 -7 0 48.60 5.40 2 -7 0 51.09 5.20 2 -7 0 48.60 4.10 2 -7 0 50.39 6.80 -2 7 0 45.80 4.60 -2 7 0 41.00 5.10 -2 7 0 41.10 4.70 -2 7 0 49.00 6.60 1 -7 0 139.29 9.00 1 -7 0 119.89 7.70 1 -7 0 135.69 5.70 1 -7 0 137.49 11.00 -1 7 0 126.29 9.00 -1 7 0 125.79 10.70 -1 7 0 129.99 7.30 -1 7 0 128.69 8.00 0 -7 0 138.39 11.10 0 -7 0 142.29 8.80 0 -7 0 128.99 9.40 0 7 0 143.09 9.20 0 7 0 150.58 7.30 0 7 0 149.88 11.30 0 7 0 128.29 8.00 -1 -7 0 89.89 6.20 -1 -7 0 99.39 9.30 -1 -7 0 91.39 6.70 1 7 0 88.09 6.60 1 7 0 97.79 6.80 1 7 0 87.59 5.20 1 7 0 85.39 8.00 -2 -7 0 0.80 1.20 -2 -7 0 1.20 1.40 -2 -7 0 1.40 1.10 -2 -7 0 0.40 1.60 2 7 0 4.70 2.20 2 7 0 2.30 2.10 2 7 0 -2.00 1.40 2 7 0 1.40 1.00 2 7 0 1.90 2.00 -3 -7 0 39.10 3.70 -3 -7 0 33.20 6.40 -3 -7 0 29.60 3.70 3 7 0 28.60 5.50 3 7 0 31.50 2.90 3 7 0 22.20 4.50 3 7 0 30.30 4.20 -4 -7 0 51.09 5.40 -4 -7 0 45.50 4.40 -4 -7 0 41.50 5.90 4 7 0 34.30 5.90 4 7 0 39.10 5.70 4 7 0 41.70 7.40 -5 -7 0 2.30 1.70 -5 -7 0 1.20 2.00 -5 -7 0 3.40 1.50 -5 -7 0 5.00 2.90 5 7 0 1.40 2.10 5 7 0 5.90 2.70 5 7 0 1.20 1.80 -6 -7 0 2.40 1.70 -6 -7 0 2.70 1.90 -6 -7 0 0.00 2.00 -6 -7 0 -1.90 1.50 6 7 0 7.00 4.10 6 7 0 2.90 1.60 6 7 0 0.70 2.20 6 7 0 -1.30 2.50 -7 -7 0 0.60 2.10 -7 -7 0 5.10 2.10 -7 -7 0 6.00 2.60 7 7 0 5.30 3.60 7 7 0 0.40 1.80 -8 -7 0 -5.10 2.80 -8 -7 0 -1.90 2.00 8 7 0 0.20 2.50 8 7 0 2.80 4.10 8 -8 0 3.10 3.00 8 -8 0 3.90 2.60 8 -8 0 1.60 1.70 8 -8 0 4.10 2.20 8 -8 0 4.20 3.80 -8 8 0 5.50 2.50 7 -8 0 22.40 6.90 7 -8 0 34.90 6.10 7 -8 0 22.40 4.80 7 -8 0 24.40 5.80 -7 8 0 25.80 4.80 6 -8 0 15.00 4.20 6 -8 0 15.90 5.60 -6 8 0 5.40 3.00 5 -8 0 0.10 2.10 5 -8 0 -2.00 1.90 5 -8 0 -0.60 1.60 -5 8 0 1.40 2.80 4 -8 0 64.19 7.20 4 -8 0 54.49 7.70 4 -8 0 57.19 5.60 -4 8 0 46.70 5.50 3 -8 0 -1.10 1.90 3 -8 0 0.30 1.80 3 -8 0 -1.40 1.10 -3 8 0 -0.90 1.30 -3 8 0 0.60 1.50 2 -8 0 70.59 7.10 2 -8 0 73.99 4.70 2 -8 0 66.99 8.50 -2 8 0 65.59 6.30 1 -8 0 134.79 12.20 1 -8 0 164.48 19.30 -1 8 0 145.89 8.20 -1 8 0 155.28 9.10 -1 8 0 151.68 10.60 0 -8 0 35.70 6.80 0 -8 0 49.30 5.50 0 8 0 34.70 3.80 0 8 0 45.40 6.90 0 8 0 41.40 4.80 -1 -8 0 -0.30 1.50 -1 -8 0 -1.50 1.30 -1 -8 0 1.30 1.90 -1 -8 0 0.00 1.30 1 8 0 2.60 2.20 1 8 0 0.60 1.90 1 8 0 -0.30 1.10 1 8 0 -2.70 1.50 1 8 0 1.70 1.40 -2 -8 0 9.10 3.40 -2 -8 0 13.70 3.10 -2 -8 0 13.70 3.50 2 8 0 10.70 4.30 2 8 0 12.10 3.70 2 8 0 10.70 2.30 2 8 0 9.80 3.00 2 8 0 13.80 3.30 -3 -8 0 3.40 1.60 -3 -8 0 3.80 1.50 -3 -8 0 1.40 2.00 3 8 0 2.80 2.40 3 8 0 2.30 2.00 3 8 0 -0.50 2.20 3 8 0 0.40 1.40 -4 -8 0 78.79 8.30 -4 -8 0 78.49 7.30 -4 -8 0 88.89 6.60 4 8 0 71.59 9.00 4 8 0 58.69 7.20 4 8 0 66.99 7.90 -5 -8 0 7.70 2.60 -5 -8 0 9.70 4.40 -5 -8 0 8.30 2.60 5 8 0 6.60 3.90 5 8 0 17.90 3.60 5 8 0 0.70 2.60 -6 -8 0 -0.60 1.70 -6 -8 0 -1.20 2.00 -6 -8 0 3.90 2.20 6 8 0 3.90 3.70 6 8 0 6.60 3.00 6 8 0 6.70 3.30 -7 -8 0 1.10 2.10 -7 -8 0 1.50 2.20 -7 -8 0 5.40 2.80 7 8 0 -7.20 3.50 7 8 0 1.00 3.20 8 -9 0 2.70 2.50 8 -9 0 2.50 2.90 8 -9 0 3.50 2.90 8 -9 0 -3.90 3.70 8 -9 0 3.20 3.80 -8 9 0 4.70 2.80 7 -9 0 7.60 3.30 7 -9 0 4.10 3.30 7 -9 0 3.20 3.30 -7 9 0 4.60 2.40 6 -9 0 3.80 2.30 6 -9 0 -1.80 2.70 6 -9 0 1.60 2.00 -6 9 0 -3.30 1.30 5 -9 0 10.70 4.00 5 -9 0 15.10 3.80 5 -9 0 10.50 4.40 -5 9 0 16.10 4.20 4 -9 0 -0.40 2.70 4 -9 0 4.50 1.80 4 -9 0 0.10 1.40 -4 9 0 1.60 1.50 -4 9 0 -2.70 1.80 3 -9 0 24.20 5.20 3 -9 0 29.90 3.60 3 -9 0 28.00 6.20 -3 9 0 31.70 5.70 -3 9 0 25.60 4.30 2 -9 0 19.10 5.90 2 -9 0 19.30 4.40 2 -9 0 22.20 2.60 -2 9 0 22.30 4.50 -2 9 0 21.50 4.40 1 -9 0 49.10 6.20 1 -9 0 29.70 6.90 -1 9 0 37.80 4.30 -1 9 0 35.80 5.90 0 -9 0 70.69 9.30 0 -9 0 72.99 7.30 0 9 0 80.89 6.20 0 9 0 65.49 7.90 0 9 0 62.79 6.40 0 9 0 65.89 7.40 -1 -9 0 31.90 6.00 -1 -9 0 23.90 5.80 1 9 0 42.50 4.80 1 9 0 30.90 3.60 1 9 0 16.50 4.80 1 9 0 24.10 4.90 -2 -9 0 5.00 2.50 2 9 0 5.50 2.00 2 9 0 5.50 2.40 2 9 0 1.50 1.80 2 9 0 3.40 2.90 -3 -9 0 7.50 2.80 -3 -9 0 8.20 3.70 3 9 0 14.20 4.40 3 9 0 11.20 2.90 3 9 0 7.40 3.40 3 9 0 10.80 3.10 -4 -9 0 111.99 10.50 -4 -9 0 97.39 8.50 -4 -9 0 112.79 7.80 4 9 0 95.19 9.70 4 9 0 110.79 11.30 -5 -9 0 14.10 3.60 -5 -9 0 13.40 3.90 5 9 0 3.80 3.30 5 9 0 8.90 5.40 -6 -9 0 1.90 2.60 -6 -9 0 3.40 3.70 6 9 0 2.20 3.30 6 9 0 8.70 4.00 -7 -9 0 -4.30 2.60 -7 -9 0 -4.70 2.60 7 9 0 8.10 5.00 7 9 0 1.40 4.50 7 -10 0 83.09 10.10 7 -10 0 61.99 7.60 7 -10 0 74.19 8.10 -7 10 0 80.19 8.50 6 -10 0 3.90 2.80 6 -10 0 9.90 5.20 6 -10 0 5.40 2.90 -6 10 0 4.60 2.60 -6 10 0 10.20 3.60 5 -10 0 30.40 6.90 5 -10 0 34.70 7.40 5 -10 0 38.70 7.10 -5 10 0 46.90 6.10 -5 10 0 23.00 5.40 4 -10 0 1.50 1.90 4 -10 0 0.30 1.70 4 -10 0 0.80 2.50 -4 10 0 2.10 2.40 -4 10 0 -2.00 1.60 3 -10 0 -0.80 1.30 3 -10 0 1.30 1.70 3 -10 0 2.30 3.00 -3 10 0 0.30 2.20 -3 10 0 4.00 2.30 2 -10 0 5.10 3.00 2 -10 0 1.70 2.90 -2 10 0 3.10 2.40 -2 10 0 4.80 2.40 1 -10 0 42.90 7.10 1 -10 0 36.40 8.00 -1 10 0 51.29 6.00 -1 10 0 39.30 5.00 0 -10 0 32.20 6.20 0 -10 0 37.00 7.90 0 10 0 34.10 4.30 0 10 0 35.40 6.10 0 10 0 29.60 6.70 -1 -10 0 116.09 12.40 1 10 0 120.29 11.20 1 10 0 124.39 7.70 1 10 0 117.29 11.60 2 10 0 154.48 8.00 2 10 0 153.18 10.30 2 10 0 166.78 11.50 2 10 0 151.98 12.90 -3 -10 0 32.80 10.00 3 10 0 13.00 4.80 3 10 0 18.60 4.10 3 10 0 13.50 2.90 3 10 0 11.30 4.00 -4 -10 0 61.29 8.80 -4 -10 0 67.49 6.50 4 10 0 59.09 8.10 4 10 0 66.69 9.40 -5 -10 0 21.90 4.90 -5 -10 0 17.00 4.00 -5 -10 0 15.40 5.50 5 10 0 17.10 5.20 5 10 0 14.60 4.90 -6 -10 0 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121.99 10.70 6 4 -3 121.89 6.70 -6 -4 3 118.49 6.60 -6 -4 3 125.09 6.90 -6 -4 3 110.59 9.00 -6 -4 3 121.39 8.50 5 4 -3 34.00 4.30 5 4 -3 32.90 4.90 5 4 -3 33.10 2.80 5 4 -3 33.40 3.50 5 4 -3 28.10 3.10 -5 -4 3 34.20 3.90 -5 -4 3 33.30 6.60 -5 -4 3 31.40 3.30 -5 -4 3 32.10 4.20 4 4 -3 44.90 3.90 4 4 -3 36.00 3.40 4 4 -3 46.20 4.20 4 4 -3 41.00 4.40 4 4 -3 39.50 5.00 -4 -4 3 42.50 3.40 -4 -4 3 35.60 4.60 -4 -4 3 42.90 3.60 -4 -4 3 43.80 4.10 -4 -4 3 47.50 3.70 3 4 -3 19.40 3.00 3 4 -3 21.50 3.10 3 4 -3 24.20 4.00 3 4 -3 13.50 3.40 3 4 -3 19.00 2.60 -3 -4 3 24.60 3.00 -3 -4 3 20.30 2.60 -3 -4 3 19.80 2.40 -3 -4 3 23.00 2.60 -3 -4 3 18.20 3.60 2 4 -3 1820.52 43.60 2 4 -3 1796.72 40.40 2 4 -3 1837.62 40.80 2 4 -3 1873.01 39.50 -2 -4 3 1813.02 40.10 -2 -4 3 1866.41 42.20 -2 -4 3 1766.62 39.00 -2 -4 3 1866.21 42.10 1 4 -3 5.60 1.50 1 4 -3 2.90 0.70 1 4 -3 3.00 1.40 1 4 -3 2.60 1.60 1 4 -3 4.10 1.20 -1 -4 3 1.00 1.20 -1 -4 3 2.00 1.10 -1 -4 3 3.80 1.40 -1 -4 3 3.40 1.10 0 4 -3 150.38 5.50 0 4 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11.30 -3 3 -4 28.40 4.70 -3 3 -4 27.20 2.70 -3 3 -4 25.00 3.70 -3 3 -4 25.60 2.70 3 -3 4 35.40 5.10 3 -3 4 25.80 2.20 3 -3 4 31.10 3.50 3 -3 4 32.80 3.60 3 -3 4 28.20 2.70 -4 3 -4 623.94 21.00 -4 3 -4 604.04 22.60 -4 3 -4 600.74 17.50 -4 3 -4 598.84 18.50 4 -3 4 621.74 20.10 4 -3 4 617.64 15.70 4 -3 4 617.54 19.30 4 -3 4 618.14 22.00 4 -3 4 595.64 14.70 -5 3 -4 8.80 2.80 -5 3 -4 13.20 2.80 -5 3 -4 10.60 2.80 -5 3 -4 8.60 2.80 -5 3 -4 10.80 3.20 5 -3 4 9.30 2.70 5 -3 4 9.50 3.30 5 -3 4 4.60 2.10 -6 3 -4 3.40 1.80 -6 3 -4 0.30 1.30 -6 3 -4 2.20 1.50 -6 3 -4 -1.50 1.20 6 -3 4 0.40 2.30 6 -3 4 5.00 2.60 -7 3 -4 3.80 2.40 -7 3 -4 0.10 1.60 -7 3 -4 2.60 3.00 -7 3 -4 1.00 2.00 7 -3 4 1.70 2.20 7 -3 4 -1.60 2.00 7 -3 4 1.80 2.40 -8 3 -4 104.69 9.30 -8 3 -4 115.59 8.00 8 -3 4 109.59 9.30 8 -3 4 118.29 11.20 8 -3 4 132.49 10.90 -9 3 -4 6.40 3.20 9 -3 4 0.60 2.60 9 -3 4 10.00 3.70 9 -3 4 8.60 3.40 11 2 -4 0.80 3.00 -11 -2 4 -0.30 2.30 10 2 -4 1.30 3.20 -10 -2 4 0.60 2.00 9 2 -4 23.70 5.90 9 2 -4 23.80 6.20 9 2 -4 27.40 3.40 9 2 -4 25.90 3.80 -9 -2 4 19.30 4.30 8 2 -4 0.00 2.30 8 2 -4 5.60 2.00 8 2 -4 0.00 2.60 8 2 -4 4.30 2.20 -8 -2 4 1.90 1.80 -8 -2 4 2.10 1.90 7 2 -4 8.10 4.30 7 2 -4 7.20 3.30 7 2 -4 12.20 2.70 7 2 -4 9.60 2.20 -7 -2 4 8.80 2.70 -7 -2 4 2.70 2.50 -7 -2 4 8.40 3.10 -7 -2 4 12.00 3.00 6 2 -4 3.30 1.20 6 2 -4 5.90 2.80 6 2 -4 -0.30 1.70 6 2 -4 2.40 1.90 -6 -2 4 0.40 1.20 -6 -2 4 2.30 1.50 -6 -2 4 4.80 2.90 5 2 -4 302.17 10.00 5 2 -4 310.87 12.40 5 2 -4 307.87 13.70 -5 -2 4 306.17 13.50 -5 -2 4 298.27 13.30 -5 -2 4 311.37 11.90 -5 -2 4 327.37 11.60 4 2 -4 2988.60 63.49 4 2 -4 2909.81 58.79 4 2 -4 2949.30 64.29 4 2 -4 2903.01 60.09 -4 -2 4 2895.91 61.29 -4 -2 4 2900.31 64.09 -4 -2 4 2925.41 62.09 3 2 -4 1900.81 43.10 3 2 -4 1898.71 40.80 3 2 -4 1976.60 43.00 3 2 -4 1908.11 40.50 -3 -2 4 1902.91 41.60 -3 -2 4 1950.50 43.20 -3 -2 4 1949.10 41.70 2 2 -4 1028.50 24.20 2 2 -4 1013.60 21.90 2 2 -4 1010.10 23.40 2 2 -4 1032.70 24.10 2 2 -4 1039.80 24.60 -2 -2 4 1045.50 24.80 -2 -2 4 1028.40 23.70 -2 -2 4 1048.80 22.40 1 2 -4 3096.09 62.29 1 2 -4 3187.08 61.79 1 2 -4 3029.00 61.89 -1 -2 4 3037.10 61.99 -1 -2 4 3157.58 60.49 -1 -2 4 2988.50 61.29 -1 -2 4 3102.99 62.49 0 2 -4 1917.31 41.40 0 2 -4 1994.40 40.70 0 2 -4 2003.10 43.20 0 2 -4 2041.80 41.10 0 2 -4 1963.30 43.40 0 -2 4 1983.50 40.80 0 -2 4 2007.90 43.30 0 -2 4 1985.80 40.60 -1 2 -4 296.87 9.80 -1 2 -4 298.57 8.50 -1 2 -4 289.77 8.50 1 -2 4 293.17 8.50 1 -2 4 306.07 9.70 1 -2 4 285.47 8.10 1 -2 4 296.97 11.00 1 -2 4 300.67 10.40 -2 2 -4 189.18 6.60 -2 2 -4 196.58 9.60 -2 2 -4 204.98 6.80 -2 2 -4 193.48 6.80 -2 2 -4 185.68 8.60 -2 2 -4 198.88 8.80 2 -2 4 193.78 5.80 2 -2 4 207.78 8.70 2 -2 4 187.88 6.30 2 -2 4 193.98 8.00 2 -2 4 205.58 9.60 -3 2 -4 70.39 6.00 -3 2 -4 68.19 3.80 -3 2 -4 65.99 4.00 -3 2 -4 60.29 5.50 -3 2 -4 70.09 5.20 -3 2 -4 58.79 4.20 3 -2 4 65.09 5.00 3 -2 4 68.59 5.80 3 -2 4 67.09 5.10 -4 2 -4 125.09 9.00 -4 2 -4 131.49 8.70 -4 2 -4 146.29 7.60 -4 2 -4 130.19 9.20 -4 2 -4 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5.40 3.00 5 5 -8 11.50 3.30 5 5 -8 16.30 3.40 5 5 -8 11.80 3.10 5 5 -8 12.30 3.50 -5 -5 8 10.70 3.80 -5 -5 8 8.80 2.50 4 5 -8 36.60 4.80 4 5 -8 47.40 5.00 4 5 -8 38.60 4.30 4 5 -8 39.70 5.00 -4 -5 8 40.90 4.70 -4 -5 8 39.40 4.00 -4 -5 8 31.10 4.30 3 5 -8 6.20 2.00 3 5 -8 8.10 2.40 3 5 -8 6.30 2.70 3 5 -8 6.10 2.40 -3 -5 8 9.60 2.20 -3 -5 8 7.90 2.00 -3 -5 8 6.80 1.80 -3 -5 8 10.40 2.70 2 5 -8 24.70 4.00 2 5 -8 26.10 3.30 2 5 -8 24.50 4.60 -2 -5 8 21.40 3.70 -2 -5 8 21.80 2.20 -2 -5 8 24.10 3.40 -2 -5 8 23.40 5.40 1 5 -8 199.88 8.90 1 5 -8 165.78 10.60 1 5 -8 193.48 8.60 -1 -5 8 188.58 8.50 -1 -5 8 199.48 9.00 -1 -5 8 178.28 9.70 0 5 -8 23.30 3.00 0 5 -8 13.10 3.00 0 5 -8 19.10 3.10 0 -5 8 17.70 3.20 0 -5 8 21.70 3.50 0 -5 8 18.80 3.80 -1 5 -8 3.50 1.50 -1 5 -8 0.80 1.20 -1 5 -8 1.80 1.80 1 -5 8 1.00 1.80 1 -5 8 1.40 1.20 1 -5 8 2.30 1.20 1 -5 8 0.20 1.70 -2 5 -8 126.59 8.60 -2 5 -8 124.79 6.90 -2 5 -8 111.49 7.30 -2 5 -8 113.29 9.60 2 -5 8 131.49 9.90 2 -5 8 125.99 9.00 2 -5 8 115.59 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10 5.00 1.90 3 -7 10 2.50 2.40 3 -7 10 1.80 2.30 -4 7 -10 5.10 2.00 4 -7 10 5.70 3.10 4 -7 10 10.40 3.00 4 -7 10 5.80 2.80 4 -7 10 7.70 2.20 4 -7 10 8.30 3.30 -5 7 -10 4.90 2.20 5 -7 10 1.40 2.70 5 -7 10 -0.70 2.50 5 -7 10 -2.40 2.00 5 -7 10 -1.20 2.10 -6 7 -10 1.10 2.00 6 -7 10 3.60 3.30 6 -7 10 2.10 3.10 6 -7 10 3.20 3.40 9 6 -10 10.50 5.50 9 6 -10 4.80 3.40 9 6 -10 8.10 4.30 -9 -6 10 5.50 3.50 8 6 -10 8.20 5.60 8 6 -10 5.80 4.20 8 6 -10 -0.50 4.20 -8 -6 10 -0.70 2.80 7 6 -10 11.60 3.90 7 6 -10 10.40 4.20 7 6 -10 8.50 4.10 -7 -6 10 11.20 4.20 6 6 -10 0.00 2.30 6 6 -10 3.40 2.40 6 6 -10 1.90 3.00 -6 -6 10 -2.20 3.20 -6 -6 10 -4.30 2.10 5 6 -10 -1.00 2.10 5 6 -10 2.70 2.30 5 6 -10 7.20 1.50 -5 -6 10 3.30 1.50 -5 -6 10 13.10 3.50 4 6 -10 0.00 2.20 4 6 -10 1.60 3.00 4 6 -10 4.90 2.20 -4 -6 10 5.30 2.30 -4 -6 10 2.80 1.60 -4 -6 10 3.10 1.70 3 6 -10 18.80 4.20 3 6 -10 12.70 3.70 3 6 -10 14.50 3.80 -3 -6 10 23.50 4.60 -3 -6 10 12.50 3.10 -3 -6 10 14.40 3.60 2 6 -10 19.60 3.40 2 6 -10 16.50 3.60 -2 -6 10 18.70 4.10 -2 -6 10 18.60 4.80 1 6 -10 0.40 1.40 1 6 -10 -1.10 0.90 -1 -6 10 0.20 1.50 -1 -6 10 -2.40 1.30 -1 -6 10 -0.10 1.30 0 6 -10 6.80 2.40 0 6 -10 7.10 2.20 0 -6 10 6.50 3.20 0 -6 10 12.10 2.80 0 -6 10 7.70 2.80 0 -6 10 8.90 3.60 -1 6 -10 22.60 4.40 -1 6 -10 25.10 4.40 1 -6 10 17.70 4.50 1 -6 10 20.00 3.60 1 -6 10 20.50 3.70 1 -6 10 15.30 4.80 -2 6 -10 15.50 3.40 2 -6 10 12.10 4.40 2 -6 10 9.90 2.70 2 -6 10 16.00 3.50 2 -6 10 13.60 4.00 -3 6 -10 4.80 1.90 3 -6 10 6.50 1.90 3 -6 10 3.10 1.90 3 -6 10 9.50 3.60 -4 6 -10 36.40 4.60 4 -6 10 37.90 3.50 4 -6 10 43.40 6.20 4 -6 10 28.80 6.70 -5 6 -10 6.50 2.60 5 -6 10 3.80 2.30 5 -6 10 1.60 2.90 5 -6 10 3.10 2.80 -6 6 -10 1.70 2.20 6 -6 10 6.90 3.30 6 -6 10 -0.60 2.50 6 -6 10 2.90 2.70 10 5 -10 0.50 3.60 10 5 -10 3.40 4.00 10 5 -10 3.80 3.60 -10 -5 10 -1.20 2.30 -10 -5 10 2.60 3.40 9 5 -10 12.80 6.00 9 5 -10 17.80 4.20 9 5 -10 6.30 3.10 -9 -5 10 8.30 3.40 8 5 -10 4.70 2.40 8 5 -10 0.70 2.50 8 5 -10 5.60 3.30 8 5 -10 7.10 4.20 -8 -5 10 10.00 4.10 7 5 -10 3.30 2.80 7 5 -10 1.20 2.80 7 5 -10 6.80 3.70 -7 -5 10 4.70 2.50 6 5 -10 4.00 2.60 6 5 -10 4.40 2.10 6 5 -10 -0.80 2.20 -6 -5 10 0.20 1.70 -6 -5 10 2.30 2.60 5 5 -10 14.10 3.90 5 5 -10 18.60 4.20 5 5 -10 7.20 3.20 -5 -5 10 14.80 4.00 -5 -5 10 16.40 3.40 4 5 -10 -0.70 1.00 4 5 -10 -0.50 1.40 -4 -5 10 -1.80 1.60 -4 -5 10 -0.10 1.10 3 5 -10 6.10 2.70 3 5 -10 10.80 3.60 3 5 -10 10.10 3.60 3 5 -10 5.00 2.40 -3 -5 10 8.60 2.70 -3 -5 10 7.70 1.90 -3 -5 10 6.40 2.30 -3 -5 10 4.20 2.30 2 5 -10 38.20 4.60 2 5 -10 44.10 5.30 2 5 -10 32.80 6.10 2 5 -10 42.60 4.40 2 5 -10 37.50 4.50 -2 -5 10 46.50 4.40 -2 -5 10 39.80 5.20 -2 -5 10 49.30 5.00 1 5 -10 -0.30 1.10 1 5 -10 -1.10 1.50 1 5 -10 -0.40 1.60 1 5 -10 2.00 1.30 1 5 -10 0.20 1.00 -1 -5 10 -0.90 1.00 -1 -5 10 1.80 1.40 -1 -5 10 1.80 1.70 -1 -5 10 -0.90 1.40 0 5 -10 -1.10 1.40 0 5 -10 3.40 1.70 0 5 -10 5.00 2.10 0 5 -10 0.70 1.30 0 -5 10 -0.50 1.10 0 -5 10 0.60 1.50 0 -5 10 3.90 2.30 -1 5 -10 2.70 1.60 -1 5 -10 2.10 3.20 -1 5 -10 -0.50 1.10 -1 5 -10 2.30 1.80 1 -5 10 2.40 1.60 1 -5 10 0.40 1.40 1 -5 10 -0.70 1.20 1 -5 10 1.80 2.10 -2 5 -10 59.39 5.60 -2 5 -10 67.19 5.40 2 -5 10 67.99 5.90 2 -5 10 58.79 4.70 2 -5 10 70.59 8.30 2 -5 10 65.99 7.30 -3 5 -10 101.29 6.80 3 -5 10 104.19 5.60 3 -5 10 116.49 10.70 3 -5 10 123.79 10.50 3 -5 10 98.79 5.90 -4 5 -10 7.20 2.90 4 -5 10 6.70 4.00 4 -5 10 7.80 3.40 4 -5 10 8.80 3.50 -5 5 -10 2.70 1.70 5 -5 10 4.40 2.90 5 -5 10 -0.70 2.70 5 -5 10 1.60 2.70 -6 5 -10 11.60 2.20 -6 5 -10 9.50 2.60 6 -5 10 10.20 4.70 6 -5 10 15.60 5.40 6 -5 10 10.70 4.10 -7 5 -10 2.00 2.30 7 -5 10 -3.30 3.60 7 -5 10 -4.30 3.40 7 -5 10 0.30 3.60 10 4 -10 12.60 4.20 10 4 -10 3.40 3.40 10 4 -10 5.30 3.80 -10 -4 10 1.00 2.20 -10 -4 10 4.90 3.10 9 4 -10 19.20 4.80 9 4 -10 18.00 5.40 -9 -4 10 12.30 2.90 -9 -4 10 17.00 4.90 8 4 -10 -1.90 2.20 8 4 -10 0.40 1.90 8 4 -10 -2.10 2.50 8 4 -10 3.50 3.00 -8 -4 10 1.20 2.00 -8 -4 10 3.60 2.50 7 4 -10 17.90 4.00 7 4 -10 17.70 4.40 7 4 -10 19.90 4.70 -7 -4 10 13.50 2.60 -7 -4 10 20.10 4.60 6 4 -10 38.10 5.30 6 4 -10 50.49 6.30 6 4 -10 32.90 5.20 -6 -4 10 34.50 5.40 -6 -4 10 44.90 5.60 -6 -4 10 36.20 4.70 5 4 -10 62.99 6.70 5 4 -10 54.69 6.60 5 4 -10 49.70 5.40 5 4 -10 59.39 4.10 -5 -4 10 58.99 5.70 -5 -4 10 62.19 6.00 -5 -4 10 57.39 6.00 4 4 -10 33.10 4.10 4 4 -10 38.50 4.70 4 4 -10 47.50 5.50 4 4 -10 36.70 4.00 4 4 -10 42.20 5.30 -4 -4 10 39.10 4.70 -4 -4 10 51.19 5.40 -4 -4 10 41.90 4.40 -4 -4 10 40.80 4.30 3 4 -10 11.50 2.80 3 4 -10 7.70 2.30 3 4 -10 12.10 3.70 3 4 -10 11.90 3.10 3 4 -10 11.60 3.00 -3 -4 10 12.90 3.10 -3 -4 10 14.20 3.60 -3 -4 10 15.40 3.70 -3 -4 10 6.50 1.80 -3 -4 10 11.00 2.10 2 4 -10 97.29 7.60 2 4 -10 98.39 6.40 2 4 -10 93.79 6.60 2 4 -10 101.29 6.90 -2 -4 10 110.09 9.40 -2 -4 10 107.89 7.10 -2 -4 10 97.99 7.80 -2 -4 10 100.09 8.10 1 4 -10 34.70 3.80 1 4 -10 31.30 4.50 1 4 -10 32.80 4.70 1 4 -10 39.90 3.90 1 4 -10 40.00 4.30 -1 -4 10 43.70 3.80 -1 -4 10 36.10 4.90 -1 -4 10 34.90 3.90 -1 -4 10 38.60 6.30 0 4 -10 1.00 1.80 0 4 -10 6.90 2.10 0 4 -10 7.20 2.20 0 4 -10 3.80 2.10 0 4 -10 3.00 2.60 0 -4 10 5.50 1.80 0 -4 10 6.50 2.80 0 -4 10 3.30 1.90 0 -4 10 9.50 3.30 -1 4 -10 -1.20 1.50 -1 4 -10 0.70 1.20 -1 4 -10 -0.80 1.20 -1 4 -10 1.00 1.40 1 -4 10 -1.00 1.10 1 -4 10 0.00 1.80 1 -4 10 -0.40 1.00 1 -4 10 0.60 1.50 -2 4 -10 44.20 4.20 -2 4 -10 34.90 4.10 2 -4 10 36.50 3.50 2 -4 10 35.30 7.10 2 -4 10 39.60 3.60 2 -4 10 44.30 6.10 -3 4 -10 5.10 1.90 -3 4 -10 5.10 2.10 3 -4 10 1.80 2.80 3 -4 10 9.30 4.30 -4 4 -10 3.30 1.50 -4 4 -10 7.30 2.60 4 -4 10 1.00 2.10 4 -4 10 1.90 2.60 4 -4 10 2.40 3.00 -5 4 -10 2.70 1.80 -5 4 -10 7.80 2.20 5 -4 10 2.50 2.90 5 -4 10 0.20 3.10 5 -4 10 5.30 2.80 -6 4 -10 -1.80 1.90 -6 4 -10 -1.50 1.50 6 -4 10 1.60 2.50 6 -4 10 -4.60 2.20 6 -4 10 -3.20 2.60 -7 4 -10 8.00 2.50 7 -4 10 6.30 4.40 7 -4 10 3.30 3.10 7 -4 10 2.10 3.90 10 3 -10 -1.30 3.00 10 3 -10 -2.00 2.30 -10 -3 10 5.00 2.30 9 3 -10 2.70 3.10 9 3 -10 2.10 3.40 -9 -3 10 -1.40 2.20 -9 -3 10 -1.80 1.70 8 3 -10 -0.40 1.60 8 3 -10 2.20 2.00 8 3 -10 3.50 2.40 8 3 -10 1.50 2.50 -8 -3 10 2.90 3.00 -8 -3 10 1.50 2.10 -8 -3 10 -1.30 3.40 7 3 -10 1.80 2.00 7 3 -10 0.90 1.50 7 3 -10 2.30 2.30 7 3 -10 0.90 2.60 -7 -3 10 2.20 2.40 -7 -3 10 -0.60 1.60 -7 -3 10 2.10 1.70 6 3 -10 5.50 2.20 6 3 -10 7.20 2.50 -6 -3 10 2.30 1.80 -6 -3 10 9.70 3.50 5 3 -10 16.70 3.10 5 3 -10 18.60 4.40 5 3 -10 13.20 2.60 -5 -3 10 16.10 4.70 -5 -3 10 16.10 3.70 4 3 -10 22.00 3.10 4 3 -10 35.30 4.70 4 3 -10 23.50 3.40 4 3 -10 22.50 3.80 -4 -3 10 25.80 3.10 -4 -3 10 25.00 4.50 -4 -3 10 26.10 4.50 3 3 -10 95.09 6.30 3 3 -10 106.09 6.80 3 3 -10 100.39 5.70 3 3 -10 100.89 7.40 -3 -3 10 98.69 7.50 -3 -3 10 117.49 7.60 2 3 -10 89.69 6.40 2 3 -10 95.39 6.90 2 3 -10 76.99 6.60 2 3 -10 79.99 5.10 -2 -3 10 85.29 7.70 -2 -3 10 82.39 5.10 -2 -3 10 85.09 6.20 -2 -3 10 66.59 6.50 1 3 -10 59.79 5.80 1 3 -10 51.69 5.80 1 3 -10 58.89 4.60 1 3 -10 55.39 4.70 -1 -3 10 58.39 6.30 -1 -3 10 58.29 4.20 -1 -3 10 60.29 6.30 -1 -3 10 57.79 4.90 0 3 -10 1.10 0.90 0 3 -10 1.20 1.00 0 3 -10 -1.00 1.00 0 -3 10 2.90 2.00 0 -3 10 0.50 1.20 0 -3 10 0.80 1.20 0 -3 10 2.20 1.20 -1 3 -10 7.00 2.20 -1 3 -10 7.40 1.90 -1 3 -10 8.30 2.80 -1 3 -10 9.30 2.30 1 -3 10 8.80 3.00 1 -3 10 7.70 1.80 1 -3 10 7.60 2.90 1 -3 10 9.50 2.10 -2 3 -10 57.99 4.50 -2 3 -10 51.69 4.30 -2 3 -10 51.29 5.50 2 -3 10 49.90 7.10 -3 3 -10 252.87 10.50 -3 3 -10 270.17 8.90 -3 3 -10 273.17 10.20 -3 3 -10 260.17 13.60 3 -3 10 270.27 16.90 3 -3 10 283.87 16.50 -4 3 -10 87.49 5.50 -4 3 -10 84.09 5.20 -4 3 -10 83.89 5.80 4 -3 10 74.29 13.30 4 -3 10 92.89 9.70 -5 3 -10 -0.90 1.30 -5 3 -10 0.40 1.30 -5 3 -10 0.10 1.80 5 -3 10 1.30 2.00 5 -3 10 1.30 2.30 5 -3 10 -2.70 2.60 -6 3 -10 -4.40 1.80 -6 3 -10 3.50 2.20 -6 3 -10 0.20 2.10 6 -3 10 -0.60 2.40 6 -3 10 -0.60 2.40 6 -3 10 0.00 2.40 -7 3 -10 4.60 2.30 7 -3 10 3.80 3.60 7 -3 10 11.10 4.40 7 -3 10 1.70 3.50 11 2 -10 1.90 4.60 11 2 -10 0.40 2.80 -11 -2 10 -6.10 2.80 10 2 -10 2.30 2.60 10 2 -10 -0.60 3.70 -10 -2 10 -2.40 2.10 -9 -2 10 4.50 2.80 8 2 -10 0.40 1.80 8 2 -10 2.20 2.60 8 2 -10 1.60 2.10 -8 -2 10 1.30 2.30 -8 -2 10 -3.20 2.50 -8 -2 10 -1.70 1.30 7 2 -10 2.10 1.50 7 2 -10 1.80 1.50 7 2 -10 0.60 1.60 -7 -2 10 1.60 2.10 -7 -2 10 0.00 1.40 6 2 -10 2.50 2.00 6 2 -10 7.40 2.60 6 2 -10 4.50 2.80 -6 -2 10 3.10 2.20 -6 -2 10 3.50 2.60 5 2 -10 178.38 8.30 5 2 -10 184.78 9.00 5 2 -10 186.48 9.70 5 2 -10 178.48 11.40 -5 -2 10 190.28 10.30 -5 -2 10 182.98 9.50 -5 -2 10 181.18 10.50 4 2 -10 33.60 5.70 4 2 -10 35.70 3.20 4 2 -10 33.40 3.90 4 2 -10 29.50 4.00 -4 -2 10 32.50 4.40 -4 -2 10 21.10 4.00 -4 -2 10 34.80 3.60 3 2 -10 6.40 2.00 3 2 -10 6.40 2.30 3 2 -10 7.30 1.60 3 2 -10 4.60 1.80 -3 -2 10 6.30 2.30 -3 -2 10 11.20 2.30 -3 -2 10 8.90 2.50 2 2 -10 50.79 4.30 2 2 -10 39.40 4.80 2 2 -10 52.99 4.80 -2 -2 10 43.60 3.60 -2 -2 10 56.29 6.00 -2 -2 10 53.99 4.90 -2 -2 10 44.20 6.50 1 2 -10 8.40 1.80 1 2 -10 8.80 2.50 1 2 -10 7.70 2.20 -1 -2 10 6.00 2.50 -1 -2 10 7.60 3.00 -1 -2 10 4.60 1.10 -1 -2 10 8.90 2.30 -1 -2 10 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4.70 -2 -6 11 27.50 5.10 -2 -6 11 30.90 5.20 -2 -6 11 18.10 4.50 1 6 -11 1.70 1.80 1 6 -11 3.50 2.30 -1 -6 11 0.20 1.80 -1 -6 11 0.70 2.00 0 6 -11 61.69 5.60 0 6 -11 44.20 5.20 0 -6 11 65.89 5.80 0 -6 11 62.89 8.70 0 -6 11 60.49 5.50 0 -6 11 60.89 7.30 -1 6 -11 8.60 2.30 1 -6 11 15.40 3.80 1 -6 11 5.50 3.30 1 -6 11 10.70 3.00 1 -6 11 5.70 2.50 -2 6 -11 0.10 1.40 2 -6 11 4.30 2.90 2 -6 11 2.60 2.10 2 -6 11 -3.10 1.60 2 -6 11 2.00 1.90 -3 6 -11 1.00 1.70 3 -6 11 1.60 2.40 3 -6 11 0.60 2.20 3 -6 11 1.70 2.20 3 -6 11 0.90 1.60 -4 6 -11 0.40 1.40 4 -6 11 1.60 2.70 4 -6 11 2.40 3.00 -5 6 -11 -2.30 1.60 5 -6 11 -5.00 2.70 5 -6 11 -2.90 2.10 -6 6 -11 2.70 2.30 6 -6 11 5.20 3.80 6 -6 11 -0.70 3.80 6 -6 11 -4.40 1.80 10 5 -11 8.90 4.20 10 5 -11 4.10 3.60 10 5 -11 1.90 3.50 -10 -5 11 2.50 2.50 -10 -5 11 -2.40 2.10 9 5 -11 2.00 3.50 9 5 -11 6.80 3.90 -9 -5 11 12.10 3.70 -9 -5 11 4.70 2.80 8 5 -11 8.90 4.80 8 5 -11 19.40 4.80 8 5 -11 4.00 3.10 8 5 -11 3.60 3.80 -8 -5 11 9.60 3.70 -8 -5 11 5.20 2.70 7 5 -11 -5.60 2.70 7 5 -11 1.80 2.40 -7 -5 11 0.30 2.10 -7 -5 11 3.10 1.60 6 5 -11 3.10 3.00 6 5 -11 4.90 2.20 -6 -5 11 3.10 2.10 -6 -5 11 5.70 2.70 5 5 -11 1.90 2.00 5 5 -11 1.20 2.00 5 5 -11 4.70 2.80 -5 -5 11 8.10 1.80 -5 -5 11 2.80 1.30 -5 -5 11 0.90 2.10 4 5 -11 -1.80 1.90 4 5 -11 1.50 1.70 4 5 -11 3.60 2.20 4 5 -11 0.80 2.10 -4 -5 11 4.10 1.80 -4 -5 11 3.20 2.50 -4 -5 11 0.60 1.40 3 5 -11 76.09 7.30 3 5 -11 75.79 6.90 3 5 -11 75.99 7.80 3 5 -11 80.19 6.80 -3 -5 11 81.49 6.80 -3 -5 11 83.99 4.40 -3 -5 11 79.19 7.00 2 5 -11 18.10 3.60 2 5 -11 14.30 3.50 2 5 -11 12.00 3.00 -2 -5 11 14.60 3.50 -2 -5 11 22.40 3.70 -2 -5 11 18.80 4.60 -2 -5 11 15.60 4.30 1 5 -11 3.50 2.20 1 5 -11 4.80 2.10 -1 -5 11 3.20 2.30 -1 -5 11 4.00 1.80 -1 -5 11 1.90 1.60 -1 -5 11 2.80 2.20 0 5 -11 0.50 1.80 0 5 -11 -0.70 1.50 0 -5 11 -1.20 1.90 0 -5 11 0.40 1.50 0 -5 11 -0.20 1.70 0 -5 11 -0.20 1.20 -1 5 -11 5.60 2.80 1 -5 11 6.70 2.30 1 -5 11 6.80 3.20 1 -5 11 5.90 3.50 1 -5 11 7.70 2.60 2 -5 11 65.19 8.80 2 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13 76.99 8.60 2 -6 13 59.19 8.50 2 -6 13 48.10 5.20 -3 6 -13 2.20 1.90 3 -6 13 1.30 3.00 3 -6 13 0.60 3.30 -4 6 -13 5.30 2.40 4 -6 13 8.40 4.20 4 -6 13 9.90 4.00 9 5 -13 -2.70 3.20 9 5 -13 2.10 3.20 -9 -5 13 -1.00 3.00 -9 -5 13 2.30 3.50 8 5 -13 -2.30 2.50 8 5 -13 -1.80 2.60 8 5 -13 0.60 3.10 8 5 -13 1.30 4.70 -8 -5 13 -0.30 2.60 -8 -5 13 2.20 2.40 7 5 -13 7.40 3.60 7 5 -13 0.60 2.20 7 5 -13 9.10 4.60 -7 -5 13 -1.50 2.70 -7 -5 13 -0.40 2.00 6 5 -13 2.60 1.90 6 5 -13 1.90 2.70 -6 -5 13 5.10 2.40 -6 -5 13 1.00 2.20 -6 -5 13 4.30 3.30 5 5 -13 1.60 2.30 5 5 -13 6.50 2.50 5 5 -13 7.40 3.60 -5 -5 13 0.70 2.30 -5 -5 13 6.30 2.70 -5 -5 13 3.90 2.20 4 5 -13 1.80 2.60 4 5 -13 -1.00 1.30 4 5 -13 -0.70 2.20 -4 -5 13 -3.70 1.70 -4 -5 13 1.50 2.50 3 5 -13 18.60 6.30 3 5 -13 19.80 4.50 -3 -5 13 26.40 5.10 -3 -5 13 17.80 4.90 -3 -5 13 22.30 4.80 2 5 -13 1.00 2.00 2 5 -13 -0.90 1.80 -2 -5 13 3.40 2.50 -2 -5 13 1.70 2.10 -2 -5 13 5.30 2.90 1 5 -13 54.99 5.80 -1 -5 13 64.59 8.30 -1 -5 13 44.60 8.00 -1 -5 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3 4 -17 -2.80 2.50 -3 -4 17 5.70 4.40 -3 -4 17 0.90 4.50 2 4 -17 0.30 2.40 -2 -4 17 1.60 3.40 -2 -4 17 -0.60 2.40 1 4 -17 2.30 2.60 -1 -4 17 3.20 3.50 -1 -4 17 -1.40 2.10 -1 -4 17 -1.60 3.30 -1 -4 17 -1.70 2.80 0 4 -17 3.40 2.40 0 -4 17 -6.60 3.10 0 -4 17 0.10 3.60 -1 4 -17 3.60 2.40 1 -4 17 1.00 3.20 1 -4 17 3.20 4.20 7 3 -17 -1.60 2.90 7 3 -17 0.90 3.70 -7 -3 17 3.60 3.20 -7 -3 17 6.80 4.10 6 3 -17 2.60 4.20 6 3 -17 5.90 3.80 -6 -3 17 -2.70 2.70 -6 -3 17 4.30 3.10 5 3 -17 -4.90 2.50 5 3 -17 -0.70 3.00 -5 -3 17 -1.50 2.70 4 3 -17 14.50 5.40 4 3 -17 16.80 4.80 -4 -3 17 16.60 6.50 -4 -3 17 19.20 4.90 3 3 -17 -2.90 2.20 -3 -3 17 -2.40 2.00 -3 -3 17 -6.40 2.80 2 3 -17 15.30 4.40 -2 -3 17 18.50 6.00 -2 -3 17 19.00 4.30 1 3 -17 0.40 2.70 -1 -3 17 -2.00 2.20 -1 -3 17 -2.10 2.40 0 3 -17 2.20 2.20 0 -3 17 0.70 4.40 0 -3 17 4.70 4.70 -1 3 -17 -4.30 1.60 1 -3 17 -4.60 3.80 1 -3 17 8.00 5.20 7 2 -17 -4.10 2.80 7 2 -17 -0.80 3.40 -7 -2 17 10.50 4.60 -7 -2 17 -2.00 3.00 6 2 -17 -2.60 2.90 6 2 -17 2.00 3.80 -6 -2 17 2.50 3.10 -6 -2 17 2.20 3.20 5 2 -17 3.20 3.80 5 2 -17 5.80 3.10 -5 -2 17 13.90 4.00 -5 -2 17 4.70 4.10 4 2 -17 -2.70 2.50 4 2 -17 1.10 3.50 -4 -2 17 -2.80 3.40 -4 -2 17 -0.20 1.80 3 2 -17 2.50 2.20 3 2 -17 -0.70 2.50 -3 -2 17 0.60 1.90 -3 -2 17 2.10 1.90 -3 -2 17 -2.00 2.60 2 2 -17 5.20 3.10 2 2 -17 5.40 4.00 -2 -2 17 3.20 2.90 -2 -2 17 2.90 1.80 -2 -2 17 7.60 4.00 1 2 -17 0.00 2.20 1 2 -17 0.00 2.40 -1 -2 17 4.10 4.50 0 2 -17 6.50 3.30 0 2 -17 3.40 2.70 0 -2 17 -3.30 2.70 -1 2 -17 5.30 3.10 -1 2 -17 -0.50 2.80 1 -2 17 2.50 3.50 1 -2 17 -6.90 3.90 7 1 -17 -3.50 3.60 7 1 -17 -2.10 2.70 -7 -1 17 -0.20 4.00 -7 -1 17 -0.40 2.70 6 1 -17 4.20 3.30 -6 -1 17 5.80 3.60 5 1 -17 -0.40 2.90 5 1 -17 1.70 2.70 -5 -1 17 -4.50 1.90 -5 -1 17 4.40 3.20 -5 -1 17 -5.30 3.40 4 1 -17 6.60 4.50 4 1 -17 7.20 3.00 -4 -1 17 7.50 2.70 -4 -1 17 -0.90 2.70 -4 -1 17 14.90 5.50 3 1 -17 -0.70 2.40 3 1 -17 2.60 2.80 -3 -1 17 2.00 1.80 -3 -1 17 8.70 4.10 2 1 -17 6.90 3.00 2 1 -17 4.40 4.40 -2 -1 17 3.00 2.40 -2 -1 17 8.00 2.40 -2 -1 17 5.60 2.60 -2 -1 17 7.90 4.40 1 1 -17 2.20 3.30 1 1 -17 2.30 3.00 -1 -1 17 4.70 4.00 -1 -1 17 1.80 1.80 0 1 -17 -4.00 2.10 0 1 -17 -2.90 3.40 0 -1 17 -1.20 2.50 0 -1 17 3.00 3.50 -1 1 -17 7.80 4.70 -1 1 -17 1.20 2.70 1 -1 17 2.60 3.00 1 -1 17 3.40 5.40 7 0 -17 -5.80 3.00 7 0 -17 -1.20 3.80 -7 0 17 -1.20 2.90 -7 0 17 0.60 4.20 6 0 -17 -4.70 2.50 6 0 -17 1.00 3.60 -6 0 17 -1.60 3.40 5 0 -17 -0.30 3.20 5 0 -17 -0.20 2.50 -5 0 17 -3.50 3.90 -5 0 17 -2.40 2.10 4 0 -17 9.30 4.20 4 0 -17 2.30 3.60 -4 0 17 4.10 3.60 -4 0 17 6.80 2.60 -4 0 17 2.00 2.90 3 0 -17 2.00 2.90 3 0 -17 -3.20 3.10 -3 0 17 4.60 4.00 -3 0 17 4.00 2.00 -3 0 17 1.50 2.90 2 0 -17 -3.80 2.70 2 0 -17 -0.30 2.30 -2 0 17 -1.60 2.10 -2 0 17 0.30 1.90 -2 0 17 1.10 3.50 1 0 -17 3.70 4.20 1 0 -17 0.90 1.90 -1 0 17 -8.40 3.70 -1 0 17 -0.80 1.90 0 0 -17 12.30 3.70 0 0 -17 8.60 3.30 0 0 17 8.30 2.70 0 0 17 3.50 5.40 -1 0 -17 13.60 5.80 -1 0 -17 6.90 4.50 1 0 17 7.40 3.60 1 0 17 20.80 10.80 7 -1 -17 -3.20 2.80 7 -1 -17 -4.00 3.60 -7 1 17 2.60 3.70 6 -1 -17 -5.50 2.10 6 -1 -17 0.60 3.30 -6 1 17 3.70 3.50 -6 1 17 -0.40 3.50 5 -1 -17 7.80 3.40 5 -1 -17 4.40 2.90 -5 1 17 6.30 3.40 -5 1 17 -3.80 4.10 -5 1 17 6.10 2.70 4 -1 -17 -0.90 3.40 4 -1 -17 0.10 3.10 -4 1 17 5.50 4.30 -4 1 17 6.10 3.20 -4 1 17 -0.40 2.50 3 -1 -17 -1.80 3.00 3 -1 -17 3.20 3.00 -3 1 17 -0.20 2.30 -3 1 17 2.90 2.30 -3 1 17 -4.00 3.90 -3 1 17 -3.80 3.20 2 -1 -17 7.50 4.00 2 -1 -17 5.40 2.90 -2 1 17 10.10 2.90 -2 1 17 3.80 4.10 1 -1 -17 5.50 3.30 1 -1 -17 6.50 3.60 -1 1 17 3.10 2.40 -1 1 17 7.00 6.40 0 -1 -17 3.90 4.00 0 -1 -17 3.70 3.50 0 1 17 4.70 4.50 0 1 17 -2.40 2.60 6 -2 -17 -5.80 2.60 6 -2 -17 -2.30 2.90 -6 2 17 -2.10 2.80 -6 2 17 -3.50 2.30 -6 2 17 -5.70 3.90 5 -2 -17 2.90 2.80 -5 2 17 0.10 3.80 -5 2 17 2.60 2.60 -5 2 17 1.00 2.80 4 -2 -17 2.20 4.30 -4 2 17 -3.30 1.80 -4 2 17 2.60 4.90 -4 2 17 0.40 1.80 3 -2 -17 -3.50 3.00 -3 2 17 -0.60 2.50 -3 2 17 1.60 2.40 -3 2 17 7.60 5.00 -3 2 17 -2.40 2.30 2 -2 -17 19.60 5.50 -2 2 17 11.30 6.60 1 -2 -17 -0.30 2.90 1 -2 -17 -1.60 3.40 -1 2 17 3.50 4.00 -1 2 17 -1.20 2.60 4 -3 -17 2.10 4.80 4 -3 -17 9.70 3.60 -4 3 17 0.30 2.80 -4 3 17 13.20 5.30 -4 3 17 6.40 2.70 3 -3 -17 1.80 3.60 3 -3 -17 8.30 4.70 -3 3 17 0.50 3.60 -3 3 17 2.90 3.60 -2 3 17 -1.60 2.60 -2 3 17 11.70 5.30 4 5 -18 0.50 2.30 -4 -5 18 -1.50 3.00 -4 -5 18 1.80 3.60 3 5 -18 -3.70 2.80 -3 -5 18 -1.40 3.30 -3 -5 18 9.10 3.10 2 5 -18 3.50 3.50 -2 -5 18 4.10 3.50 -2 -5 18 9.60 3.50 5 4 -18 -0.40 2.70 5 4 -18 2.90 2.90 -5 -4 18 7.20 3.90 -5 -4 18 -5.80 2.70 -5 -4 18 2.10 2.70 4 4 -18 3.70 3.00 -4 -4 18 -0.80 3.00 -4 -4 18 -4.60 2.50 3 4 -18 1.90 3.10 -3 -4 18 10.20 4.70 -3 -4 18 5.80 3.00 2 4 -18 -6.80 2.50 -2 -4 18 -3.30 2.00 -2 -4 18 4.30 3.40 -1 -4 18 -2.90 3.80 -1 -4 18 -3.50 2.10 6 3 -18 -5.00 3.70 6 3 -18 -0.30 2.50 5 3 -18 6.40 3.40 5 3 -18 4.20 3.70 -5 -3 18 -0.10 3.20 -5 -3 18 0.90 2.30 -5 -3 18 -0.10 2.70 4 3 -18 1.00 2.80 4 3 -18 -0.20 3.20 -4 -3 18 0.70 2.30 -4 -3 18 0.90 2.90 3 3 -18 -3.00 3.30 3 3 -18 -3.10 2.40 -3 -3 18 -3.20 3.80 -3 -3 18 -0.70 2.50 2 3 -18 2.40 2.20 -2 -3 18 5.50 4.10 -2 -3 18 5.10 5.70 1 3 -18 -2.70 2.50 6 2 -18 -0.90 3.10 6 2 -18 1.70 4.20 -6 -2 18 2.10 3.90 -6 -2 18 0.70 2.90 5 2 -18 4.40 3.00 5 2 -18 -3.60 3.10 -5 -2 18 1.10 2.90 -5 -2 18 6.30 3.90 -5 -2 18 -5.90 2.90 4 2 -18 -0.30 2.60 4 2 -18 0.00 2.70 -4 -2 18 0.70 2.30 -4 -2 18 -1.10 3.50 -4 -2 18 5.00 3.10 3 2 -18 -2.20 2.90 3 2 -18 -1.10 2.60 -3 -2 18 0.80 3.40 -3 -2 18 -3.00 2.30 2 2 -18 -1.70 3.00 2 2 -18 -1.90 2.40 -2 -2 18 3.70 3.30 -2 -2 18 -3.80 2.30 -2 -2 18 1.50 2.20 1 2 -18 2.50 2.30 1 2 -18 0.60 3.40 -1 -2 18 19.10 6.80 6 1 -18 6.80 4.00 6 1 -18 -0.90 3.10 -6 -1 18 -3.90 4.00 -6 -1 18 3.30 3.10 5 1 -18 4.50 3.90 5 1 -18 -0.30 3.90 -5 -1 18 2.50 3.10 -5 -1 18 4.60 3.40 -5 -1 18 9.30 6.40 4 1 -18 9.10 4.20 4 1 -18 6.80 4.00 -4 -1 18 -0.90 3.10 -4 -1 18 10.20 5.30 3 1 -18 -2.90 2.40 3 1 -18 -2.30 3.50 -3 -1 18 1.90 3.00 -3 -1 18 -2.60 1.80 -3 -1 18 -1.30 3.10 2 1 -18 9.90 4.70 2 1 -18 6.20 3.30 -2 -1 18 0.80 2.40 -2 -1 18 -1.20 3.90 -2 -1 18 1.80 2.40 1 1 -18 -3.40 2.90 -1 -1 18 -2.40 3.80 -1 -1 18 4.40 2.60 5 0 -18 -5.40 3.60 5 0 -18 3.90 3.50 -5 0 18 2.80 2.50 -5 0 18 7.90 3.30 -5 0 18 -2.00 3.70 4 0 -18 1.90 3.20 -4 0 18 -0.70 4.50 -4 0 18 0.30 2.80 -4 0 18 -1.70 2.20 3 0 -18 2.80 3.10 3 0 -18 5.30 3.00 -3 0 18 0.70 2.20 -3 0 18 8.50 4.80 -3 0 18 -3.20 2.30 2 0 -18 5.00 3.70 2 0 -18 9.80 3.90 -2 0 18 5.10 3.80 -1 0 18 3.70 5.30 -1 0 18 -2.20 2.60 4 -1 -18 -2.90 2.30 4 -1 -18 1.50 2.90 -4 1 18 0.30 2.70 -4 1 18 -4.20 2.20 -4 1 18 -3.20 5.10 3 -1 -18 -2.60 2.80 3 -1 -18 -4.10 2.90 -3 1 18 -1.20 3.60 -3 1 18 -1.30 2.40 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 1966 _shelx_res_file ; TITL DRHM_SRI_DAEB_08062022_0m_a.res in P-1 shelx.res created by SHELXL-2019/3 at 13:15:41 on 06-Jul-2024 CELL 0.71073 9.0494 10.0326 14.6932 100.153 107.292 90.789 ZERR 2.00 0.0009 0.0011 0.0015 0.003 0.003 0.004 LATT 1 SFAC C H O UNIT 62 56 8 MERG 2 OMIT -6 -6 6 OMIT -6 -3 6 OMIT -3 4 2 EQIV $1 x-1, y, z-1 HTAB C1 O4_$1 FMAP 2 ACTA HTAB 2.00000 BOND $H CONF LIST 6 L.S. 20 PLAN -5 HTAB C9 O2 TEMP 25.00 WGHT 0.075500 0.344000 FVAR 1.24691 O1 3 -0.140578 0.349122 -0.003515 11.00000 0.07450 0.11027 = 0.06960 -0.00083 0.01202 0.02555 O2 3 0.161857 0.724025 0.586573 11.00000 0.09743 0.06436 = 0.07364 0.01176 0.01937 0.04208 O3 3 0.579097 0.673064 0.894978 11.00000 0.08053 0.05886 = 0.06802 -0.01163 0.00499 0.03093 O4 3 0.582883 0.276027 0.682263 11.00000 0.09792 0.04893 = 0.06666 -0.00485 0.00131 0.03632 C1 1 -0.130721 0.205476 -0.145391 11.00000 0.11308 0.15894 = 0.08456 -0.00112 0.00890 0.05701 AFIX 137 H1A 2 -0.151371 0.280342 -0.178933 11.00000 -1.50000 H1B 2 -0.226967 0.158707 -0.150531 11.00000 -1.50000 H1C 2 -0.069164 0.144122 -0.173877 11.00000 -1.50000 AFIX 0 C2 1 -0.047354 0.255575 -0.044204 11.00000 0.08764 0.09911 = 0.07950 0.00425 0.02402 0.03039 AFIX 23 H2A 2 -0.027085 0.180610 -0.009604 11.00000 -1.20000 H2AB 2 0.051245 0.301090 -0.038289 11.00000 -1.20000 AFIX 0 C3 1 -0.085195 0.402983 0.092396 11.00000 0.06149 0.07069 = 0.06590 0.00736 0.01596 0.01001 C4 1 0.055134 0.373044 0.152965 11.00000 0.06552 0.06602 = 0.07476 0.01282 0.01875 0.02217 AFIX 43 H4 2 0.117713 0.313490 0.128230 11.00000 -1.20000 AFIX 0 C5 1 0.100652 0.431598 0.249065 11.00000 0.06161 0.06148 = 0.07116 0.01814 0.01385 0.01881 AFIX 43 H5 2 0.194960 0.410658 0.288762 11.00000 -1.20000 AFIX 0 C6 1 0.011835 0.521305 0.290107 11.00000 0.05546 0.05395 = 0.06578 0.01643 0.01667 0.00936 C7 1 -0.127969 0.551164 0.227178 11.00000 0.05886 0.07985 = 0.07294 0.01429 0.01889 0.02454 AFIX 43 H7 2 -0.189955 0.611871 0.251480 11.00000 -1.20000 AFIX 0 C8 1 -0.175635 0.493123 0.130693 11.00000 0.05684 0.09983 = 0.07065 0.01511 0.01194 0.02604 AFIX 43 H8 2 -0.269403 0.514352 0.090561 11.00000 -1.20000 AFIX 0 C9 1 0.060570 0.581900 0.391981 11.00000 0.06331 0.05415 = 0.06728 0.01544 0.01935 0.01328 AFIX 43 H9 2 -0.000981 0.647173 0.411977 11.00000 -1.20000 AFIX 0 C10 1 0.184014 0.554546 0.460439 11.00000 0.06861 0.05066 = 0.06646 0.01344 0.01860 0.01856 AFIX 43 H10 2 0.247017 0.488795 0.442843 11.00000 -1.20000 AFIX 0 C11 1 0.225305 0.623227 0.562290 11.00000 0.06231 0.04471 = 0.06474 0.01050 0.01887 0.01356 C12 1 0.350175 0.570215 0.637436 11.00000 0.05670 0.04152 = 0.06227 0.00905 0.01825 0.01216 C13 1 0.407203 0.442984 0.617686 11.00000 0.06503 0.04115 = 0.05807 0.00193 0.01291 0.01326 AFIX 43 H13 2 0.372300 0.389726 0.555824 11.00000 -1.20000 AFIX 0 C14 1 0.516794 0.397546 0.691992 11.00000 0.06528 0.04026 = 0.06717 0.00254 0.01435 0.01835 C15 1 0.568563 0.476177 0.783860 11.00000 0.06452 0.04939 = 0.06157 0.00290 0.01009 0.01960 AFIX 43 H15 2 0.639925 0.443738 0.833530 11.00000 -1.20000 AFIX 0 C16 1 0.514418 0.603151 0.802117 11.00000 0.06126 0.04626 = 0.06027 -0.00220 0.01391 0.01350 C17 1 0.404228 0.650323 0.729480 11.00000 0.06192 0.04130 = 0.06842 0.00233 0.01864 0.01701 AFIX 43 H17 2 0.366639 0.735155 0.742260 11.00000 -1.20000 AFIX 0 C18 1 0.524558 0.802066 0.920219 11.00000 0.10381 0.06314 = 0.07996 -0.01445 0.00404 0.04071 AFIX 23 H18A 2 0.413970 0.793221 0.911087 11.00000 -1.20000 H18B 2 0.542890 0.862592 0.879393 11.00000 -1.20000 AFIX 0 C19 1 0.610470 0.857957 1.024618 11.00000 0.07336 0.05590 = 0.07120 -0.00802 0.01003 0.02916 C20 1 0.569587 0.813274 1.096372 11.00000 0.09170 0.07315 = 0.09213 -0.00441 0.02801 0.01432 AFIX 43 H20 2 0.490407 0.745243 1.080563 11.00000 -1.20000 AFIX 0 C21 1 0.644349 0.867814 1.192378 11.00000 0.13244 0.09980 = 0.08292 0.01006 0.04129 0.04674 AFIX 43 H21 2 0.615398 0.836038 1.240799 11.00000 -1.20000 AFIX 0 C22 1 0.759591 0.967249 1.216942 11.00000 0.10785 0.09902 = 0.08102 -0.01672 -0.00787 0.04767 AFIX 43 H22 2 0.808981 1.004115 1.281899 11.00000 -1.20000 AFIX 0 C23 1 0.802850 1.013048 1.145938 11.00000 0.07651 0.08120 = 0.11863 -0.01327 -0.00295 0.01286 AFIX 43 H23 2 0.882143 1.081096 1.162282 11.00000 -1.20000 AFIX 0 C24 1 0.728369 0.957924 1.049540 11.00000 0.08117 0.07281 = 0.09533 0.00536 0.02276 0.02208 AFIX 43 H24 2 0.758359 0.988800 1.001161 11.00000 -1.20000 AFIX 0 C25 1 0.549331 0.191912 0.588757 11.00000 0.07775 0.04365 = 0.06474 -0.00301 0.00900 0.02063 AFIX 23 H25A 2 0.574903 0.241425 0.543764 11.00000 -1.20000 H25B 2 0.439988 0.162010 0.563792 11.00000 -1.20000 AFIX 0 C26 1 0.646521 0.072004 0.600739 11.00000 0.06552 0.03830 = 0.06204 -0.00138 0.01026 0.01320 C27 1 0.770423 0.056847 0.564522 11.00000 0.06864 0.04877 = 0.08730 0.01444 0.02099 0.00668 AFIX 43 H27 2 0.794339 0.121305 0.531744 11.00000 -1.20000 AFIX 0 C28 1 0.859926 -0.053535 0.576413 11.00000 0.06073 0.06352 = 0.09868 0.01543 0.02912 0.01616 AFIX 43 H28 2 0.942723 -0.062797 0.551033 11.00000 -1.20000 AFIX 0 C29 1 0.827897 -0.148420 0.624812 11.00000 0.06782 0.05029 = 0.08795 0.01095 0.01918 0.02190 AFIX 43 H29 2 0.889257 -0.221547 0.633478 11.00000 -1.20000 AFIX 0 C30 1 0.704226 -0.135102 0.660673 11.00000 0.08985 0.05415 = 0.09033 0.02200 0.03628 0.02455 AFIX 43 H30 2 0.681177 -0.199693 0.693631 11.00000 -1.20000 AFIX 0 C31 1 0.613608 -0.025999 0.648032 11.00000 0.08018 0.05773 = 0.08155 0.01181 0.03619 0.02632 AFIX 43 H31 2 0.529072 -0.018708 0.671861 11.00000 -1.20000 AFIX 0 HKLF 4 1.0 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 REM DRHM_SRI_DAEB_08062022_0m_a.res in P-1 REM wR2 = 0.1779, GooF = S = 1.048, Restrained GooF = 1.048 for all data REM R1 = 0.0565 for 3607 Fo > 4sig(Fo) and 0.0881 for all 5428 data REM 317 parameters refined using 0 restraints END WGHT 0.0672 0.3397 REM Instructions for potential hydrogen bonds HTAB C1 O4_$1 REM Highest difference peak 0.364, deepest hole -0.184, 1-sigma level 0.030 Q1 1 -0.1300 0.1454 -0.0738 11.00000 0.05 0.36 Q2 1 -0.0847 0.3156 -0.0880 11.00000 0.05 0.23 Q3 1 0.1176 0.5053 0.5197 11.00000 0.05 0.15 Q4 1 0.0293 0.4358 0.2864 11.00000 0.05 0.14 Q5 1 -0.0159 0.5734 0.4500 11.00000 0.05 0.14 ; _shelx_res_checksum 87824 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group O O1 -0.14058(19) 0.34912(19) -0.00351(12) 0.0891(5) Uani d 1 . . O O2 0.16186(19) 0.72402(15) 0.58657(11) 0.0798(5) Uani d 1 . . O O3 0.57910(18) 0.67306(14) 0.89498(11) 0.0758(5) Uani d 1 . . O O4 0.58288(19) 0.27603(13) 0.68226(10) 0.0781(5) Uani d 1 . . C C1 -0.1307(4) 0.2055(4) -0.1454(2) 0.1262(13) Uani d 1 . . H H1A -0.151371 0.280342 -0.178933 0.189 Uiso calc 1 . . H H1B -0.226967 0.158707 -0.150531 0.189 Uiso calc 1 . . H H1C -0.069164 0.144122 -0.173877 0.189 Uiso calc 1 . . C C2 -0.0474(3) 0.2556(3) -0.04420(19) 0.0904(8) Uani d 1 . . H H2A -0.027085 0.180610 -0.009604 0.109 Uiso calc 1 . . H H2AB 0.051245 0.301090 -0.038289 0.109 Uiso calc 1 . . C C3 -0.0852(2) 0.4030(2) 0.09240(16) 0.0674(5) Uani d 1 . . C C4 0.0551(3) 0.3730(2) 0.15297(17) 0.0692(6) Uani d 1 . . H H4 0.117713 0.313490 0.128230 0.083 Uiso calc 1 . . C C5 0.1007(2) 0.4316(2) 0.24907(16) 0.0653(5) Uani d 1 . . H H5 0.194960 0.410658 0.288762 0.078 Uiso calc 1 . . C C6 0.0118(2) 0.52131(19) 0.29011(15) 0.0581(5) Uani d 1 . . C C7 -0.1280(2) 0.5512(2) 0.22718(17) 0.0706(6) Uani d 1 . . H H7 -0.189955 0.611871 0.251480 0.085 Uiso calc 1 . . C C8 -0.1756(3) 0.4931(3) 0.13069(17) 0.0774(6) Uani d 1 . . H H8 -0.269403 0.514352 0.090561 0.093 Uiso calc 1 . . C C9 0.0606(2) 0.5819(2) 0.39198(15) 0.0611(5) Uani d 1 . . H H9 -0.000981 0.647173 0.411977 0.073 Uiso calc 1 . . C C10 0.1840(2) 0.5545(2) 0.46044(15) 0.0619(5) Uani d 1 . . H H10 0.247017 0.488795 0.442843 0.074 Uiso calc 1 . . C C11 0.2253(2) 0.62323(18) 0.56229(15) 0.0572(5) Uani d 1 . . C C12 0.3502(2) 0.57021(17) 0.63744(14) 0.0535(4) Uani d 1 . . C C13 0.4072(2) 0.44298(18) 0.61769(14) 0.0569(5) Uani d 1 . . H H13 0.372300 0.389726 0.555824 0.068 Uiso calc 1 . . C C14 0.5168(2) 0.39755(18) 0.69199(15) 0.0597(5) Uani d 1 . . C C15 0.5686(2) 0.47618(19) 0.78386(14) 0.0613(5) Uani d 1 . . H H15 0.639925 0.443738 0.833530 0.074 Uiso calc 1 . . C C16 0.5144(2) 0.60315(19) 0.80212(14) 0.0584(5) Uani d 1 . . C C17 0.4042(2) 0.65032(18) 0.72948(14) 0.0584(5) Uani d 1 . . H H17 0.366639 0.735155 0.742260 0.070 Uiso calc 1 . . C C18 0.5246(3) 0.8021(2) 0.92022(18) 0.0908(8) Uani d 1 . . H H18A 0.413970 0.793221 0.911087 0.109 Uiso calc 1 . . H H18B 0.542890 0.862592 0.879393 0.109 Uiso calc 1 . . C C19 0.6105(3) 0.8580(2) 1.02462(17) 0.0718(6) Uani d 1 . . C C20 0.5696(3) 0.8133(3) 1.0964(2) 0.0881(7) Uani d 1 . . H H20 0.490407 0.745243 1.080563 0.106 Uiso calc 1 . . C C21 0.6443(4) 0.8678(3) 1.1924(2) 0.1037(10) Uani d 1 . . H H21 0.615398 0.836038 1.240799 0.124 Uiso calc 1 . . C C22 0.7596(4) 0.9672(4) 1.2169(2) 0.1080(11) Uani d 1 . . H H22 0.808981 1.004115 1.281899 0.130 Uiso calc 1 . . C C23 0.8029(3) 1.0130(3) 1.1459(3) 0.1034(10) Uani d 1 . . H H23 0.882143 1.081096 1.162282 0.124 Uiso calc 1 . . C C24 0.7284(3) 0.9579(3) 1.0495(2) 0.0852(7) Uani d 1 . . H H24 0.758359 0.988800 1.001161 0.102 Uiso calc 1 . . C C25 0.5493(3) 0.19191(19) 0.58876(15) 0.0664(6) Uani d 1 . . H H25A 0.574903 0.241425 0.543764 0.080 Uiso calc 1 . . H H25B 0.439988 0.162010 0.563792 0.080 Uiso calc 1 . . C C26 0.6465(2) 0.07200(18) 0.60074(14) 0.0586(5) Uani d 1 . . C C27 0.7704(3) 0.0568(2) 0.56452(17) 0.0686(6) Uani d 1 . . H H27 0.794339 0.121305 0.531744 0.082 Uiso calc 1 . . C C28 0.8599(3) -0.0535(2) 0.57641(18) 0.0731(6) Uani d 1 . . H H28 0.942723 -0.062797 0.551033 0.088 Uiso calc 1 . . C C29 0.8279(3) -0.1484(2) 0.62481(17) 0.0698(6) Uani d 1 . . H H29 0.889257 -0.221547 0.633478 0.084 Uiso calc 1 . . C C30 0.7042(3) -0.1351(2) 0.66067(18) 0.0749(6) Uani d 1 . . H H30 0.681177 -0.199693 0.693631 0.090 Uiso calc 1 . . C C31 0.6136(3) -0.0260(2) 0.64803(17) 0.0705(6) Uani d 1 . . H H31 0.529072 -0.018708 0.671861 0.085 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 0.0745(10) 0.1103(13) 0.0696(10) 0.0256(9) 0.0120(8) -0.0008(9) O2 0.0974(11) 0.0644(9) 0.0736(10) 0.0421(8) 0.0194(8) 0.0118(7) O3 0.0805(10) 0.0589(8) 0.0680(9) 0.0309(7) 0.0050(7) -0.0116(7) O4 0.0979(11) 0.0489(8) 0.0667(9) 0.0363(7) 0.0013(8) -0.0048(6) C1 0.113(2) 0.159(3) 0.085(2) 0.057(2) 0.0089(18) -0.001(2) C2 0.0876(17) 0.0991(19) 0.0795(17) 0.0304(15) 0.0240(14) 0.0043(14) C3 0.0615(12) 0.0707(13) 0.0659(13) 0.0100(10) 0.0160(10) 0.0074(10) C4 0.0655(13) 0.0660(13) 0.0748(14) 0.0222(10) 0.0188(11) 0.0128(11) C5 0.0616(12) 0.0615(12) 0.0712(14) 0.0188(9) 0.0138(10) 0.0181(10) C6 0.0555(11) 0.0540(10) 0.0658(12) 0.0094(9) 0.0167(9) 0.0164(9) C7 0.0589(12) 0.0798(14) 0.0729(14) 0.0245(11) 0.0189(11) 0.0143(11) C8 0.0568(12) 0.0998(17) 0.0706(14) 0.0260(12) 0.0119(11) 0.0151(12) C9 0.0633(12) 0.0542(11) 0.0673(13) 0.0133(9) 0.0193(10) 0.0154(9) C10 0.0686(12) 0.0507(10) 0.0665(13) 0.0186(9) 0.0186(10) 0.0134(9) C11 0.0623(11) 0.0447(9) 0.0647(12) 0.0136(8) 0.0189(9) 0.0105(8) C12 0.0567(10) 0.0415(9) 0.0623(11) 0.0122(8) 0.0182(9) 0.0090(8) C13 0.0650(11) 0.0412(9) 0.0581(11) 0.0133(8) 0.0129(9) 0.0019(8) C14 0.0653(12) 0.0403(9) 0.0672(12) 0.0183(8) 0.0143(10) 0.0025(8) C15 0.0645(12) 0.0494(10) 0.0616(12) 0.0196(9) 0.0101(9) 0.0029(9) C16 0.0613(11) 0.0463(10) 0.0603(11) 0.0135(8) 0.0139(9) -0.0022(8) C17 0.0619(11) 0.0413(9) 0.0684(12) 0.0170(8) 0.0186(10) 0.0023(8) C18 0.1038(18) 0.0631(13) 0.0800(16) 0.0407(13) 0.0040(13) -0.0145(11) C19 0.0734(14) 0.0559(12) 0.0712(14) 0.0292(11) 0.0100(11) -0.0080(10) C20 0.0917(18) 0.0732(15) 0.0921(19) 0.0143(13) 0.0280(15) -0.0044(14) C21 0.132(3) 0.100(2) 0.0829(19) 0.047(2) 0.0413(19) 0.0101(16) C22 0.108(2) 0.099(2) 0.0810(19) 0.0477(19) -0.0079(18) -0.0167(17) C23 0.0765(17) 0.0812(18) 0.119(3) 0.0129(14) -0.0030(17) -0.0133(18) C24 0.0812(16) 0.0728(15) 0.0953(19) 0.0221(13) 0.0228(14) 0.0054(13) C25 0.0778(13) 0.0437(10) 0.0647(12) 0.0206(9) 0.0090(10) -0.0030(9) C26 0.0655(12) 0.0383(9) 0.0620(11) 0.0132(8) 0.0103(9) -0.0014(8) C27 0.0686(13) 0.0488(11) 0.0873(15) 0.0067(9) 0.0210(11) 0.0144(10) C28 0.0607(12) 0.0635(13) 0.0987(17) 0.0162(10) 0.0291(12) 0.0154(12) C29 0.0678(13) 0.0503(11) 0.0880(15) 0.0219(9) 0.0192(11) 0.0110(10) C30 0.0898(16) 0.0542(12) 0.0903(16) 0.0246(11) 0.0363(13) 0.0220(11) C31 0.0802(14) 0.0577(12) 0.0816(15) 0.0263(10) 0.0362(12) 0.0118(11) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag C3 O1 C2 . . 117.52(18) ? C16 O3 C18 . . 117.54(16) ? C14 O4 C25 . . 119.51(15) ? C2 C1 H1A . . 109.5 ? C2 C1 H1B . . 109.5 ? H1A C1 H1B . . 109.5 ? C2 C1 H1C . . 109.5 ? H1A C1 H1C . . 109.5 ? H1B C1 H1C . . 109.5 ? O1 C2 C1 . . 108.5(2) ? O1 C2 H2A . . 110.0 ? C1 C2 H2A . . 110.0 ? O1 C2 H2AB . . 110.0 ? C1 C2 H2AB . . 110.0 ? H2A C2 H2AB . . 108.4 ? O1 C3 C8 . . 117.02(19) ? O1 C3 C4 . . 123.8(2) ? C8 C3 C4 . . 119.2(2) ? C5 C4 C3 . . 119.6(2) ? C5 C4 H4 . . 120.2 ? C3 C4 H4 . . 120.2 ? C4 C5 C6 . . 122.75(19) ? C4 C5 H5 . . 118.6 ? C6 C5 H5 . . 118.6 ? C5 C6 C7 . . 116.49(19) ? C5 C6 C9 . . 122.29(18) ? C7 C6 C9 . . 121.22(19) ? C8 C7 C6 . . 121.5(2) ? C8 C7 H7 . . 119.2 ? C6 C7 H7 . . 119.2 ? C7 C8 C3 . . 120.5(2) ? C7 C8 H8 . . 119.8 ? C3 C8 H8 . . 119.8 ? C10 C9 C6 . . 127.10(19) ? C10 C9 H9 . . 116.4 ? C6 C9 H9 . . 116.4 ? C9 C10 C11 . . 123.09(19) ? C9 C10 H10 . . 118.5 ? C11 C10 H10 . . 118.5 ? O2 C11 C10 . . 121.00(18) ? O2 C11 C12 . . 119.63(18) ? C10 C11 C12 . . 119.36(16) ? C17 C12 C13 . . 120.41(17) ? C17 C12 C11 . . 117.54(16) ? C13 C12 C11 . . 122.00(17) ? C14 C13 C12 . . 118.88(18) ? C14 C13 H13 . . 120.6 ? C12 C13 H13 . . 120.6 ? O4 C14 C15 . . 114.51(16) ? O4 C14 C13 . . 124.79(17) ? C15 C14 C13 . . 120.70(16) ? C16 C15 C14 . . 120.01(18) ? C16 C15 H15 . . 120.0 ? C14 C15 H15 . . 120.0 ? O3 C16 C15 . . 114.35(17) ? O3 C16 C17 . . 125.27(16) ? C15 C16 C17 . . 120.38(18) ? C16 C17 C12 . . 119.58(16) ? C16 C17 H17 . . 120.2 ? C12 C17 H17 . . 120.2 ? O3 C18 C19 . . 107.89(17) ? O3 C18 H18A . . 110.1 ? C19 C18 H18A . . 110.1 ? O3 C18 H18B . . 110.1 ? C19 C18 H18B . . 110.1 ? H18A C18 H18B . . 108.4 ? C20 C19 C24 . . 118.8(2) ? C20 C19 C18 . . 120.3(3) ? C24 C19 C18 . . 120.9(3) ? C19 C20 C21 . . 120.6(3) ? C19 C20 H20 . . 119.7 ? C21 C20 H20 . . 119.7 ? C22 C21 C20 . . 120.6(3) ? C22 C21 H21 . . 119.7 ? C20 C21 H21 . . 119.7 ? C21 C22 C23 . . 119.7(3) ? C21 C22 H22 . . 120.2 ? C23 C22 H22 . . 120.2 ? C22 C23 C24 . . 119.8(3) ? C22 C23 H23 . . 120.1 ? C24 C23 H23 . . 120.1 ? C19 C24 C23 . . 120.6(3) ? C19 C24 H24 . . 119.7 ? C23 C24 H24 . . 119.7 ? O4 C25 C26 . . 106.86(15) ? O4 C25 H25A . . 110.4 ? C26 C25 H25A . . 110.4 ? O4 C25 H25B . . 110.4 ? C26 C25 H25B . . 110.4 ? H25A C25 H25B . . 108.6 ? C31 C26 C27 . . 118.09(18) ? C31 C26 C25 . . 120.9(2) ? C27 C26 C25 . . 121.05(19) ? C26 C27 C28 . . 120.7(2) ? C26 C27 H27 . . 119.7 ? C28 C27 H27 . . 119.7 ? C29 C28 C27 . . 120.7(2) ? C29 C28 H28 . . 119.7 ? C27 C28 H28 . . 119.7 ? C28 C29 C30 . . 119.28(19) ? C28 C29 H29 . . 120.4 ? C30 C29 H29 . . 120.4 ? C29 C30 C31 . . 120.2(2) ? C29 C30 H30 . . 119.9 ? C31 C30 H30 . . 119.9 ? C26 C31 C30 . . 121.0(2) ? C26 C31 H31 . . 119.5 ? C30 C31 H31 . . 119.5 ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag O1 C3 . 1.354(3) ? O1 C2 . 1.440(3) ? O2 C11 . 1.221(2) ? O3 C16 . 1.368(2) ? O3 C18 . 1.419(2) ? O4 C14 . 1.369(2) ? O4 C25 . 1.424(2) ? C1 C2 . 1.446(4) ? C1 H1A . 0.9600 ? C1 H1B . 0.9600 ? C1 H1C . 0.9600 ? C2 H2A . 0.9700 ? C2 H2AB . 0.9700 ? C3 C8 . 1.385(3) ? C3 C4 . 1.388(3) ? C4 C5 . 1.365(3) ? C4 H4 . 0.9300 ? C5 C6 . 1.392(3) ? C5 H5 . 0.9300 ? C6 C7 . 1.399(3) ? C6 C9 . 1.444(3) ? C7 C8 . 1.369(3) ? C7 H7 . 0.9300 ? C8 H8 . 0.9300 ? C9 C10 . 1.331(3) ? C9 H9 . 0.9300 ? C10 C11 . 1.467(3) ? C10 H10 . 0.9300 ? C11 C12 . 1.504(3) ? C12 C17 . 1.388(3) ? C12 C13 . 1.399(2) ? C13 C14 . 1.388(3) ? C13 H13 . 0.9300 ? C14 C15 . 1.379(3) ? C15 C16 . 1.382(2) ? C15 H15 . 0.9300 ? C16 C17 . 1.384(3) ? C17 H17 . 0.9300 ? C18 C19 . 1.499(3) ? C18 H18A . 0.9700 ? C18 H18B . 0.9700 ? C19 C20 . 1.358(4) ? C19 C24 . 1.374(4) ? C20 C21 . 1.377(4) ? C20 H20 . 0.9300 ? C21 C22 . 1.354(5) ? C21 H21 . 0.9300 ? C22 C23 . 1.364(5) ? C22 H22 . 0.9300 ? C23 C24 . 1.383(4) ? C23 H23 . 0.9300 ? C24 H24 . 0.9300 ? C25 C26 . 1.504(2) ? C25 H25A . 0.9700 ? C25 H25B . 0.9700 ? C26 C31 . 1.376(3) ? C26 C27 . 1.376(3) ? C27 C28 . 1.386(3) ? C27 H27 . 0.9300 ? C28 C29 . 1.360(3) ? C28 H28 . 0.9300 ? C29 C30 . 1.370(3) ? C29 H29 . 0.9300 ? C30 C31 . 1.382(3) ? C30 H30 . 0.9300 ? C31 H31 . 0.9300 ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag C1 H1A O4 1_454 0.96 2.64 3.227(3) 119 yes C25 H25B Cg1 2_656 0.97 2.68 3.398(2) 132 yes loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag C3 O1 C2 C1 . . . . 177.2(3) ? C2 O1 C3 C8 . . . . 179.8(2) ? C2 O1 C3 C4 . . . . -0.1(4) ? O1 C3 C4 C5 . . . . -179.4(2) ? C8 C3 C4 C5 . . . . 0.7(3) ? C3 C4 C5 C6 . . . . 0.0(3) ? C4 C5 C6 C7 . . . . -0.9(3) ? C4 C5 C6 C9 . . . . 179.5(2) ? C5 C6 C7 C8 . . . . 1.1(3) ? C9 C6 C7 C8 . . . . -179.4(2) ? C6 C7 C8 C3 . . . . -0.4(4) ? O1 C3 C8 C7 . . . . 179.6(2) ? C4 C3 C8 C7 . . . . -0.5(4) ? C5 C6 C9 C10 . . . . -5.9(3) ? C7 C6 C9 C10 . . . . 174.6(2) ? C6 C9 C10 C11 . . . . 179.11(19) ? C9 C10 C11 O2 . . . . -11.5(3) ? C9 C10 C11 C12 . . . . 169.80(19) ? O2 C11 C12 C17 . . . . -9.3(3) ? C10 C11 C12 C17 . . . . 169.33(19) ? O2 C11 C12 C13 . . . . 168.4(2) ? C10 C11 C12 C13 . . . . -13.0(3) ? C17 C12 C13 C14 . . . . 1.0(3) ? C11 C12 C13 C14 . . . . -176.69(18) ? C25 O4 C14 C15 . . . . -174.2(2) ? C25 O4 C14 C13 . . . . 5.3(3) ? C12 C13 C14 O4 . . . . -179.38(19) ? C12 C13 C14 C15 . . . . 0.1(3) ? O4 C14 C15 C16 . . . . 177.83(19) ? C13 C14 C15 C16 . . . . -1.7(3) ? C18 O3 C16 C15 . . . . -177.5(2) ? C18 O3 C16 C17 . . . . 2.7(3) ? C14 C15 C16 O3 . . . . -177.57(19) ? C14 C15 C16 C17 . . . . 2.2(3) ? O3 C16 C17 C12 . . . . 178.65(19) ? C15 C16 C17 C12 . . . . -1.1(3) ? C13 C12 C17 C16 . . . . -0.5(3) ? C11 C12 C17 C16 . . . . 177.29(18) ? C16 O3 C18 C19 . . . . 179.5(2) ? O3 C18 C19 C20 . . . . -78.4(3) ? O3 C18 C19 C24 . . . . 103.6(3) ? C24 C19 C20 C21 . . . . 0.4(3) ? C18 C19 C20 C21 . . . . -177.6(2) ? C19 C20 C21 C22 . . . . 0.2(4) ? C20 C21 C22 C23 . . . . -0.5(4) ? C21 C22 C23 C24 . . . . 0.2(4) ? C20 C19 C24 C23 . . . . -0.7(3) ? C18 C19 C24 C23 . . . . 177.3(2) ? C22 C23 C24 C19 . . . . 0.4(4) ? C14 O4 C25 C26 . . . . 176.21(18) ? O4 C25 C26 C31 . . . . 70.9(2) ? O4 C25 C26 C27 . . . . -109.3(2) ? C31 C26 C27 C28 . . . . -0.6(3) ? C25 C26 C27 C28 . . . . 179.60(19) ? C26 C27 C28 C29 . . . . -0.6(3) ? C27 C28 C29 C30 . . . . 1.0(4) ? C28 C29 C30 C31 . . . . -0.3(4) ? C27 C26 C31 C30 . . . . 1.3(3) ? C25 C26 C31 C30 . . . . -178.9(2) ? C29 C30 C31 C26 . . . . -0.9(4) ?