#------------------------------------------------------------------------------ #$Date: 2022-01-29 04:59:43 +0200 (Sat, 29 Jan 2022) $ #$Revision: 272341 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/24/40/2244019.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_2244019 loop_ _publ_author_name 'Al-Taifi, Elham A.' 'Marae, Islam S.' 'El-Ossaily, Yasser A.' 'Mohamed, Shaaban K.' 'Mague, Joel T.' 'Akkurt, Mehmet' 'Bakhite, Etify A.' _publ_section_title ; Crystal structure and Hirshfeld surface analysis of 2-{[7-acetyl-4-cyano-6-hydroxy-8-(4-methoxyphenyl)-1,6-dimethyl-5,6,7,8-tetrahydroisoquinolin-3-yl]sulfanyl}acetic acid ethyl ester ; _journal_coeditor_code VM2259 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first 220 _journal_page_last 224 _journal_paper_doi 10.1107/S2056989022000378 _journal_volume 78 _journal_year 2022 _chemical_formula_iupac 'C25 H28 N2 O5 S' _chemical_formula_moiety 'C25 H28 N2 O5 S' _chemical_formula_sum 'C25 H28 N2 O5 S' _chemical_formula_weight 468.55 _chemical_name_systematic 'Ethyl 2-{[7-acetyl-4-cyano-6-hydroxy-8-(4-methoxyphenyl)-1,6-dimethyl-5,6,7,8-tetrahydroisoquinolin-3-yl]sulfanyl}acetate' _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-2018/3 _cell_angle_alpha 83.2960(10) _cell_angle_beta 80.7700(10) _cell_angle_gamma 75.6380(10) _cell_formula_units_Z 2 _cell_length_a 10.0643(6) _cell_length_b 10.3592(7) _cell_length_c 12.0685(8) _cell_measurement_reflns_used 9995 _cell_measurement_temperature 150(2) _cell_measurement_theta_max 29.4986 _cell_measurement_theta_min 2.5300 _cell_volume 1199.23(13) _computing_cell_refinement ; SAINT (Bruker, 2016) ; _computing_data_collection ; APEX3 (Bruker, 2016) ; _computing_data_reduction ; SAINT (Bruker, 2016) ; _computing_molecular_graphics ; DIAMOND (Brandenburg & Putz, 2012) ; _computing_publication_material ; SHELXTL (Sheldrick, 2008) ; _computing_structure_refinement ; SHELXL2018/3 (Sheldrick, 2015b) ; _computing_structure_solution ; SHELXT2014/5 (Sheldrick, 2015a) ; _diffrn_ambient_temperature 150(2) _diffrn_detector_area_resol_mean 8.3333 _diffrn_measured_fraction_theta_full 0.991 _diffrn_measured_fraction_theta_max 0.964 _diffrn_measurement_device_type 'Bruker SMART APEX CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0228 _diffrn_reflns_av_unetI/netI 0.0297 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_number 22695 _diffrn_reflns_theta_full 28.500 _diffrn_reflns_theta_max 29.603 _diffrn_reflns_theta_min 1.715 _diffrn_source 'fine-focus sealed tube' _exptl_absorpt_coefficient_mu 0.173 _exptl_absorpt_correction_T_max 0.96 _exptl_absorpt_correction_T_min 0.82 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; (SADABS; Krause et al., 2015) ; _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.298 _exptl_crystal_density_method 'not measured' _exptl_crystal_description block _exptl_crystal_F_000 496 _exptl_crystal_size_max 0.346 _exptl_crystal_size_mid 0.288 _exptl_crystal_size_min 0.265 _refine_diff_density_max 0.713 _refine_diff_density_min -0.216 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.107 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 305 _refine_ls_number_reflns 6509 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.107 _refine_ls_R_factor_all 0.0558 _refine_ls_R_factor_gt 0.0449 _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^)+(0.0848P)^2^+0.0389P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1264 _refine_ls_wR_factor_ref 0.1327 _reflns_number_gt 5177 _reflns_number_total 6509 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file vm2259sup1.cif _cod_data_source_block I _cod_database_code 2244019 _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 0.942 _shelx_estimated_absorpt_t_max 0.956 _shelx_hkl_file ; -1 0 0 1047.30 37.30 1 0 0 1019.60 37.30 1 0 0 986.00 37.30 -2 0 0 32.50 1.20 2 0 0 32.30 1.20 2 0 0 30.80 1.30 -3 0 0 1006.80 36.40 -3 0 0 994.50 36.40 3 0 0 994.30 36.40 3 0 0 971.90 36.40 -4 0 0 278.87 10.40 -4 0 0 287.97 10.40 -4 0 0 287.77 10.50 4 0 0 279.07 10.50 4 0 0 281.17 10.40 -5 0 0 72.89 3.00 -5 0 0 76.69 2.90 -5 0 0 79.69 2.90 5 0 0 78.49 2.90 5 0 0 71.79 3.00 -6 0 0 48.70 1.90 -6 0 0 44.80 2.10 -6 0 0 52.19 1.90 6 0 0 44.40 2.10 6 0 0 46.80 1.90 -7 0 0 7.30 0.80 -7 0 0 9.00 0.60 7 0 0 9.10 0.80 7 0 0 9.20 0.70 -8 0 0 11.60 0.80 -8 0 0 13.70 1.20 8 0 0 14.50 1.30 8 0 0 10.70 0.80 -9 0 0 18.60 1.60 -9 0 0 17.40 1.00 9 0 0 16.50 1.30 9 0 0 17.00 1.60 -10 0 0 7.90 0.60 -10 0 0 6.70 1.20 10 0 0 5.60 1.20 10 0 0 6.50 0.90 -11 0 0 4.40 1.40 11 0 0 4.00 1.00 11 0 0 3.90 1.30 -12 0 0 0.40 1.50 12 0 0 0.60 1.20 12 0 0 -0.60 1.50 -13 0 0 2.20 2.00 13 0 0 1.90 1.60 13 0 0 0.90 2.00 13 -1 0 1.00 1.70 12 -1 0 0.00 1.30 12 -1 0 0.20 1.70 -12 1 0 0.90 1.70 11 -1 0 5.60 1.50 11 -1 0 9.40 1.20 -11 1 0 9.90 1.50 10 -1 0 1.80 0.90 10 -1 0 1.50 1.10 -10 1 0 2.00 0.50 -10 1 0 1.30 1.10 9 -1 0 26.00 1.90 9 -1 0 21.10 1.50 -9 1 0 24.80 1.80 -9 1 0 25.40 1.20 8 -1 0 2.40 0.60 8 -1 0 2.60 0.80 -8 1 0 3.40 0.40 -8 1 0 3.20 0.80 7 -1 0 55.09 2.50 7 -1 0 54.79 2.30 -7 1 0 55.49 2.20 -7 1 0 53.89 2.50 6 -1 0 40.40 1.70 6 -1 0 36.00 1.80 -6 1 0 38.40 1.80 -6 1 0 40.90 1.60 5 -1 0 14.40 1.00 5 -1 0 18.10 0.80 5 -1 0 18.00 0.90 -5 1 0 15.60 0.80 -5 1 0 19.30 0.80 -5 1 0 17.10 1.00 4 -1 0 8.30 0.60 4 -1 0 9.80 0.50 4 -1 0 10.30 0.60 -4 1 0 9.50 0.50 -4 1 0 9.00 0.70 3 -1 0 11.60 0.50 3 -1 0 12.10 0.60 3 -1 0 11.50 0.50 -3 1 0 10.00 0.50 -3 1 0 10.30 0.60 2 -1 0 31.50 1.20 2 -1 0 32.30 1.20 2 -1 0 29.40 1.20 -2 1 0 29.60 1.20 -2 1 0 27.60 1.20 1 -1 0 104.09 3.80 1 -1 0 99.29 3.80 1 -1 0 101.49 3.80 -1 1 0 100.89 3.80 -1 1 0 103.69 3.80 -1 1 0 101.69 3.80 0 -1 0 996.00 37.30 0 1 0 1037.80 37.30 -1 -1 0 92.59 3.50 -1 -1 0 93.59 3.40 1 1 0 94.99 3.50 1 1 0 92.79 3.50 -2 -1 0 6.00 0.30 2 1 0 5.20 0.30 2 1 0 6.90 0.30 -3 -1 0 152.98 5.60 3 1 0 150.98 5.70 3 1 0 151.98 5.60 -4 -1 0 117.09 4.30 -4 -1 0 119.39 4.30 -4 -1 0 116.99 4.40 4 1 0 112.79 4.40 4 1 0 116.29 4.30 -5 -1 0 30.70 1.50 -5 -1 0 33.00 1.30 -5 -1 0 35.50 1.30 5 1 0 31.40 1.40 5 1 0 32.10 1.30 -6 -1 0 17.10 1.10 -6 -1 0 19.90 0.90 -6 -1 0 18.40 0.80 6 1 0 17.20 1.10 6 1 0 17.80 0.90 -7 -1 0 20.20 0.90 -7 -1 0 18.40 1.20 7 1 0 18.40 1.20 7 1 0 20.70 1.10 -8 -1 0 9.20 1.00 -8 -1 0 9.50 0.60 8 1 0 8.70 0.90 8 1 0 9.10 0.80 -9 -1 0 68.99 3.20 -9 -1 0 71.99 2.70 9 1 0 72.79 3.20 9 1 0 68.49 3.00 -10 -1 0 0.60 1.00 -10 -1 0 1.20 0.50 10 1 0 0.90 1.00 10 1 0 0.10 0.80 -11 -1 0 0.30 1.20 11 1 0 -0.10 1.10 11 1 0 -0.10 1.00 -12 -1 0 1.40 1.50 12 1 0 1.70 1.20 12 1 0 1.30 1.50 -13 -1 0 3.30 2.00 13 1 0 4.70 2.00 13 1 0 2.50 1.90 13 1 0 2.10 1.50 12 -2 0 1.20 1.80 12 -2 0 2.70 1.40 -12 2 0 0.90 1.80 11 -2 0 -0.80 1.40 11 -2 0 -0.20 1.10 -11 2 0 0.30 1.40 10 -2 0 30.90 2.30 10 -2 0 26.90 1.90 -10 2 0 26.20 1.40 -10 2 0 29.50 2.30 9 -2 0 -0.20 0.80 9 -2 0 -0.40 1.00 -9 2 0 0.60 1.00 -9 2 0 0.00 0.50 8 -2 0 37.30 1.80 8 -2 0 38.20 2.10 -8 2 0 35.20 1.60 -8 2 0 37.50 2.00 7 -2 0 8.90 0.70 7 -2 0 10.70 1.00 -7 2 0 8.10 0.90 -7 2 0 8.40 0.70 6 -2 0 9.00 0.80 6 -2 0 8.30 0.60 -6 2 0 7.80 0.60 -6 2 0 7.20 0.80 5 -2 0 105.89 4.30 5 -2 0 109.19 4.20 5 -2 0 109.49 4.20 -5 2 0 106.29 4.10 -5 2 0 106.79 4.30 -5 2 0 117.99 4.10 4 -2 0 12.00 0.80 4 -2 0 12.90 0.70 4 -2 0 12.90 0.70 -4 2 0 11.00 0.80 -4 2 0 11.90 0.60 3 -2 0 422.66 15.10 3 -2 0 408.26 15.10 3 -2 0 405.26 15.10 -3 2 0 411.66 15.10 -3 2 0 399.66 15.20 2 -2 0 220.88 8.30 2 -2 0 224.18 8.30 2 -2 0 230.08 8.30 -2 2 0 221.48 8.30 -2 2 0 220.28 8.30 -2 2 0 224.28 8.20 1 -2 0 1123.09 41.10 1 -2 0 1123.99 41.10 1 -2 0 1145.99 41.10 1 -2 0 1115.79 41.10 -1 2 0 1095.69 41.10 -1 2 0 1128.49 41.10 -1 2 0 1116.69 41.10 0 -2 0 2186.18 78.59 0 -2 0 2128.79 78.69 0 -2 0 2046.00 78.69 0 2 0 2180.18 78.69 0 2 0 2097.09 78.69 0 2 0 2208.88 78.69 0 2 0 2183.88 78.59 -1 -2 0 2333.77 86.49 -1 -2 0 2343.37 86.49 -1 -2 0 2352.66 86.49 1 2 0 2376.56 86.49 1 2 0 2418.46 86.49 1 2 0 2357.66 86.49 1 2 0 2347.97 86.49 -2 -2 0 9999.00 358.56 -2 -2 0 9754.72 358.76 2 2 0 9649.53 358.66 2 2 0 9891.11 358.66 2 2 0 9655.73 358.56 -3 -2 0 1166.88 42.20 -3 -2 0 1151.78 42.30 -3 -2 0 1161.18 42.20 3 2 0 1143.49 42.20 3 2 0 1138.29 42.20 3 2 0 1142.59 42.20 -4 -2 0 722.93 26.30 -4 -2 0 715.53 26.10 -4 -2 0 722.83 26.20 4 2 0 706.83 26.20 4 2 0 696.53 26.20 4 2 0 712.43 26.30 -5 -2 0 196.28 7.50 -5 -2 0 198.48 7.40 -5 -2 0 208.48 7.40 5 2 0 198.68 7.40 5 2 0 192.28 7.50 5 2 0 199.88 7.50 -6 -2 0 90.69 3.30 -6 -2 0 93.49 3.30 -6 -2 0 85.39 3.50 6 2 0 86.39 3.40 6 2 0 84.39 3.50 6 2 0 87.59 3.50 -7 -2 0 55.69 2.60 -7 -2 0 59.99 2.30 7 2 0 61.99 2.40 7 2 0 60.59 2.50 -8 -2 0 153.08 5.90 -8 -2 0 153.88 5.60 8 2 0 145.99 5.70 8 2 0 143.39 5.80 -9 -2 0 271.67 10.10 -9 -2 0 262.57 9.70 9 2 0 260.97 10.10 9 2 0 259.17 10.00 9 2 0 257.97 9.80 -10 -2 0 10.00 0.60 -10 -2 0 8.80 1.30 10 2 0 9.90 1.20 10 2 0 10.40 1.30 10 2 0 9.10 1.00 -11 -2 0 32.30 2.40 11 2 0 36.70 2.50 11 2 0 36.70 2.10 11 2 0 37.20 2.50 -12 -2 0 1.10 1.50 12 2 0 0.50 1.40 12 2 0 -0.50 1.50 12 2 0 -0.20 1.10 -13 -2 0 0.90 1.90 13 2 0 1.90 1.40 13 2 0 1.40 1.90 13 2 0 1.60 2.00 12 -3 0 5.50 1.60 12 -3 0 2.90 2.10 -12 3 0 4.50 2.00 11 -3 0 -0.70 1.60 11 -3 0 0.40 1.20 -11 3 0 -0.50 1.60 10 -3 0 -0.50 1.30 10 -3 0 0.00 1.00 -10 3 0 0.20 0.60 -10 3 0 0.10 1.20 9 -3 0 22.90 2.10 9 -3 0 25.20 1.70 -9 3 0 25.20 1.30 -9 3 0 23.00 1.90 8 -3 0 14.90 1.30 8 -3 0 14.00 1.00 -8 3 0 14.00 0.90 -8 3 0 12.70 1.30 7 -3 0 1.30 0.60 7 -3 0 0.80 0.70 -7 3 0 0.80 0.40 -7 3 0 0.60 0.80 6 -3 0 218.38 8.40 6 -3 0 223.18 8.30 -6 3 0 225.08 8.20 -6 3 0 216.48 8.40 5 -3 0 136.79 5.20 5 -3 0 140.29 5.30 5 -3 0 138.19 5.10 -5 3 0 134.99 5.10 -5 3 0 129.69 5.30 4 -3 0 79.19 2.90 4 -3 0 75.19 2.90 4 -3 0 75.39 3.00 4 -3 0 76.69 3.00 -4 3 0 72.89 3.00 -4 3 0 75.39 2.90 3 -3 0 1.00 0.30 3 -3 0 1.10 0.30 3 -3 0 1.90 0.30 3 -3 0 1.20 0.40 -3 3 0 0.90 0.30 -3 3 0 0.90 0.20 2 -3 0 57.09 2.30 2 -3 0 58.39 2.20 2 -3 0 59.19 2.20 2 -3 0 58.89 2.30 -2 3 0 54.99 2.20 -2 3 0 55.19 2.20 -2 3 0 54.69 2.30 1 -3 0 66.29 2.50 1 -3 0 65.79 2.50 1 -3 0 63.99 2.50 1 -3 0 64.09 2.50 -1 3 0 61.59 2.40 -1 3 0 63.89 2.50 -1 3 0 66.69 2.50 -1 3 0 65.59 2.50 0 -3 0 401.16 14.80 0 -3 0 410.66 14.80 0 -3 0 388.86 14.80 0 3 0 408.66 14.80 0 3 0 403.46 14.80 0 3 0 397.66 14.80 0 3 0 400.36 14.80 -1 -3 0 19.10 0.80 -1 -3 0 19.60 0.80 -1 -3 0 21.50 0.90 1 3 0 19.70 0.90 1 3 0 20.20 0.80 1 3 0 19.50 0.80 1 3 0 19.60 0.80 -2 -3 0 31.90 1.30 -2 -3 0 29.80 1.20 -2 -3 0 32.20 1.30 2 3 0 31.00 1.30 2 3 0 32.40 1.30 2 3 0 32.40 1.30 2 3 0 32.20 1.30 -3 -3 0 32.40 1.30 -3 -3 0 35.50 1.40 3 3 0 33.80 1.30 3 3 0 31.40 1.30 3 3 0 33.30 1.30 3 3 0 33.60 1.40 -4 -3 0 142.29 5.40 -4 -3 0 149.99 5.50 4 3 0 151.08 5.60 4 3 0 141.39 5.50 4 3 0 148.49 5.50 -5 -3 0 69.79 2.60 -5 -3 0 60.99 2.70 -5 -3 0 68.59 2.60 5 3 0 70.89 2.80 5 3 0 68.69 2.60 5 3 0 67.99 2.70 -6 -3 0 5.80 0.50 -6 -3 0 5.20 0.60 -6 -3 0 6.10 0.40 6 3 0 6.10 0.70 6 3 0 5.20 0.50 6 3 0 6.40 0.50 -7 -3 0 3.10 0.40 -7 -3 0 2.40 0.60 7 3 0 2.60 0.70 7 3 0 2.10 0.50 7 3 0 2.20 0.50 -8 -3 0 3.70 0.40 -8 -3 0 3.30 0.80 8 3 0 3.20 0.60 8 3 0 3.90 0.70 8 3 0 2.70 0.80 -9 -3 0 -0.90 0.80 -9 -3 0 -0.40 0.40 9 3 0 -0.40 0.80 9 3 0 -0.20 0.70 9 3 0 -1.10 0.90 -10 -3 0 2.10 1.10 -10 -3 0 2.50 0.50 10 3 0 1.40 0.80 10 3 0 2.10 1.10 10 3 0 3.00 1.00 -11 -3 0 6.90 1.30 11 3 0 9.20 1.50 11 3 0 8.70 1.10 11 3 0 7.80 1.30 -12 -3 0 -0.30 1.40 12 3 0 0.60 1.50 12 3 0 -0.20 1.50 12 3 0 -0.80 1.10 -13 -3 0 3.00 2.00 13 3 0 3.10 1.90 13 3 0 4.00 1.40 13 3 0 4.10 2.10 11 -4 0 9.50 1.50 11 -4 0 8.10 2.00 -11 4 0 12.80 2.10 10 -4 0 31.50 2.70 10 -4 0 24.20 2.10 -10 4 0 28.20 2.40 -10 4 0 23.70 1.40 9 -4 0 0.10 1.20 9 -4 0 -0.10 0.90 -9 4 0 -0.90 1.10 -9 4 0 0.30 0.60 8 -4 0 6.50 0.90 8 -4 0 7.30 1.20 -8 4 0 8.90 0.70 -8 4 0 7.60 1.20 7 -4 0 6.90 0.80 7 -4 0 6.30 1.00 -7 4 0 7.50 0.60 -7 4 0 5.20 1.00 6 -4 0 53.09 2.30 6 -4 0 55.39 2.50 -6 4 0 54.49 2.50 -6 4 0 56.79 2.20 5 -4 0 52.79 2.30 5 -4 0 57.19 2.40 5 -4 0 55.69 2.20 -5 4 0 51.29 2.10 -5 4 0 50.29 2.40 4 -4 0 30.30 1.40 4 -4 0 25.40 1.40 4 -4 0 28.10 1.30 -4 4 0 26.10 1.20 -4 4 0 23.60 1.40 3 -4 0 0.40 0.40 3 -4 0 0.80 0.40 3 -4 0 0.40 0.30 3 -4 0 0.20 0.40 -3 4 0 0.50 0.30 -3 4 0 0.30 0.40 2 -4 0 316.37 11.90 2 -4 0 332.07 11.80 2 -4 0 318.17 11.80 2 -4 0 325.37 11.90 -2 4 0 321.27 11.80 -2 4 0 318.67 11.90 -2 4 0 314.37 11.80 -2 4 0 308.67 11.90 1 -4 0 176.18 6.60 1 -4 0 182.18 6.60 1 -4 0 179.38 6.60 1 -4 0 174.48 6.70 -1 4 0 175.38 6.70 -1 4 0 176.58 6.60 -1 4 0 177.18 6.60 -1 4 0 179.68 6.60 0 -4 0 41.70 1.80 0 -4 0 43.30 1.70 0 -4 0 43.70 1.70 0 4 0 43.80 1.70 0 4 0 42.80 1.80 0 4 0 43.50 1.70 0 4 0 44.70 1.70 -1 -4 0 335.17 12.20 -1 -4 0 319.27 12.10 -1 -4 0 327.87 12.20 1 4 0 339.17 12.10 1 4 0 328.47 12.20 1 4 0 328.17 12.20 1 4 0 327.17 12.10 -2 -4 0 208.38 7.80 -2 -4 0 210.18 7.80 -2 -4 0 210.68 7.80 2 4 0 206.28 7.80 2 4 0 201.78 7.80 2 4 0 212.08 7.80 2 4 0 216.58 7.80 -3 -4 0 450.45 16.60 -3 -4 0 445.36 16.60 -3 -4 0 453.95 16.60 3 4 0 453.65 16.60 3 4 0 466.45 16.60 3 4 0 439.86 16.70 3 4 0 444.06 16.60 -4 -4 0 2268.87 82.09 -4 -4 0 2253.47 82.09 4 4 0 2232.38 82.09 4 4 0 2212.08 82.19 4 4 0 2175.18 82.09 4 4 0 2297.17 82.09 -5 -4 0 687.13 25.70 -5 -4 0 695.43 25.80 5 4 0 689.83 25.80 5 4 0 728.03 25.80 5 4 0 696.13 25.90 5 4 0 706.33 25.80 -6 -4 0 98.89 3.70 -6 -4 0 93.09 3.70 6 4 0 96.59 3.70 6 4 0 97.69 3.80 6 4 0 99.99 3.90 -7 -4 0 3.90 0.40 -7 -4 0 3.60 0.70 7 4 0 4.90 0.60 7 4 0 2.50 0.60 7 4 0 4.80 0.70 -8 -4 0 7.80 0.50 -8 -4 0 6.60 0.90 8 4 0 6.00 0.80 8 4 0 5.80 0.90 8 4 0 7.70 0.70 -9 -4 0 261.27 10.00 -9 -4 0 269.97 10.40 9 4 0 275.47 10.40 9 4 0 265.67 10.10 9 4 0 278.37 10.30 -10 -4 0 2.30 1.10 -10 -4 0 2.30 0.50 10 4 0 2.30 0.90 10 4 0 1.40 1.00 10 4 0 2.30 1.10 -11 -4 0 1.50 1.20 11 4 0 0.30 1.00 11 4 0 1.10 1.20 11 4 0 -0.30 1.20 -12 -4 0 42.40 2.90 12 4 0 40.20 3.00 12 4 0 43.20 2.70 12 4 0 49.70 3.10 -13 -4 0 0.20 1.90 13 4 0 0.60 1.50 13 4 0 0.10 2.00 11 -5 0 -1.40 2.20 11 -5 0 0.20 1.60 -11 5 0 -0.30 2.00 10 -5 0 3.40 1.30 10 -5 0 2.10 1.80 -10 5 0 2.10 0.70 -10 5 0 2.10 1.70 9 -5 0 4.50 1.50 9 -5 0 2.90 1.10 -9 5 0 2.90 0.70 -9 5 0 3.70 1.30 8 -5 0 2.30 0.90 8 -5 0 0.90 1.20 -8 5 0 1.00 0.60 -8 5 0 1.20 1.10 7 -5 0 43.50 2.20 7 -5 0 48.20 2.50 -7 5 0 44.50 2.40 -7 5 0 45.00 2.00 6 -5 0 14.90 1.50 6 -5 0 14.00 1.00 -6 5 0 14.20 1.40 -6 5 0 16.70 1.00 5 -5 0 0.00 0.70 5 -5 0 0.40 0.70 5 -5 0 -0.10 0.50 -5 5 0 0.70 0.70 -5 5 0 0.00 0.40 4 -5 0 56.39 2.50 4 -5 0 60.49 2.50 4 -5 0 61.99 2.40 -4 5 0 53.79 2.50 -4 5 0 56.99 2.30 3 -5 0 23.80 1.40 3 -5 0 24.10 1.20 3 -5 0 22.90 1.20 3 -5 0 26.30 1.30 -3 5 0 22.30 1.30 -3 5 0 23.60 1.10 2 -5 0 4.10 0.50 2 -5 0 4.20 0.50 2 -5 0 3.30 0.40 2 -5 0 1.90 0.50 -2 5 0 3.90 0.50 -2 5 0 3.00 0.50 -2 5 0 3.30 0.50 -2 5 0 2.60 0.40 1 -5 0 21.70 1.20 1 -5 0 23.40 1.10 1 -5 0 25.50 1.10 1 -5 0 21.10 1.10 -1 5 0 22.50 1.20 -1 5 0 22.20 1.10 -1 5 0 24.60 1.10 -1 5 0 23.10 1.00 0 -5 0 220.68 8.10 0 -5 0 213.08 8.20 0 -5 0 213.78 8.10 0 5 0 218.38 8.10 0 5 0 214.98 8.10 0 5 0 216.98 8.10 0 5 0 223.38 8.20 -1 -5 0 134.69 4.90 -1 -5 0 125.39 4.80 1 5 0 126.99 4.80 1 5 0 123.99 4.90 1 5 0 127.99 4.80 1 5 0 124.19 4.80 -2 -5 0 351.06 13.20 -2 -5 0 359.76 13.30 -2 -5 0 359.76 13.20 2 5 0 358.86 13.20 2 5 0 361.66 13.20 2 5 0 352.96 13.30 2 5 0 353.26 13.20 -3 -5 0 537.55 19.60 -3 -5 0 521.15 19.70 -3 -5 0 520.95 19.60 3 5 0 532.95 19.60 3 5 0 546.35 19.60 3 5 0 553.24 19.60 3 5 0 518.75 19.70 -4 -5 0 28.00 1.20 -4 -5 0 27.60 1.30 -4 -5 0 29.20 1.30 4 5 0 25.60 1.20 4 5 0 27.10 1.40 4 5 0 26.30 1.20 4 5 0 28.00 1.30 -5 -5 0 30.20 1.40 -5 -5 0 27.50 1.30 5 5 0 29.70 1.40 5 5 0 29.30 1.30 5 5 0 28.30 1.30 5 5 0 29.60 1.50 -6 -5 0 59.79 2.40 -6 -5 0 56.29 2.30 6 5 0 60.19 2.40 6 5 0 62.39 2.60 6 5 0 59.89 2.50 -7 -5 0 0.50 0.40 7 5 0 0.40 0.50 7 5 0 0.50 0.70 7 5 0 0.50 0.50 -8 -5 0 79.29 3.10 8 5 0 77.39 3.30 8 5 0 81.89 3.20 8 5 0 80.29 3.50 -9 -5 0 20.90 1.10 9 5 0 22.00 1.60 9 5 0 19.70 1.50 9 5 0 19.70 1.70 -10 -5 0 12.80 1.00 10 5 0 14.80 1.50 10 5 0 13.80 1.30 10 5 0 12.40 1.10 -11 -5 0 7.20 0.70 11 5 0 8.50 1.10 11 5 0 6.00 1.50 12 5 0 29.50 2.40 12 5 0 27.10 2.80 13 5 0 6.30 1.60 13 5 0 8.50 2.10 10 -6 0 25.90 2.50 10 -6 0 20.90 1.90 -10 6 0 25.80 2.40 -10 6 0 26.30 1.60 9 -6 0 11.70 1.40 9 -6 0 12.60 1.90 -9 6 0 10.40 1.00 -9 6 0 15.50 1.90 8 -6 0 6.40 1.50 8 -6 0 8.20 1.20 -8 6 0 8.40 1.50 -8 6 0 6.60 0.80 7 -6 0 51.19 2.80 7 -6 0 50.89 2.50 -7 6 0 49.50 2.20 -7 6 0 47.90 2.70 6 -6 0 12.30 1.00 6 -6 0 10.80 1.20 -6 6 0 12.70 0.90 -6 6 0 12.50 1.30 5 -6 0 1.30 0.70 5 -6 0 1.90 0.90 5 -6 0 1.60 0.90 -5 6 0 1.10 0.80 -5 6 0 2.40 0.50 4 -6 0 5.50 0.70 4 -6 0 6.90 0.90 4 -6 0 6.00 0.90 -4 6 0 7.20 0.90 -4 6 0 6.90 0.60 3 -6 0 141.89 5.20 3 -6 0 142.19 5.30 3 -6 0 131.39 5.30 -3 6 0 134.29 5.30 -3 6 0 127.69 5.10 2 -6 0 24.50 1.30 2 -6 0 25.70 1.30 2 -6 0 23.10 1.40 2 -6 0 24.80 1.30 -2 6 0 23.00 1.20 -2 6 0 23.40 1.40 -2 6 0 24.50 1.30 1 -6 0 0.20 0.60 1 -6 0 1.40 0.50 1 -6 0 1.00 0.40 1 -6 0 1.40 0.40 -1 6 0 0.60 0.50 -1 6 0 1.50 0.50 -1 6 0 1.00 0.50 -1 6 0 1.20 0.40 0 -6 0 221.38 8.60 0 -6 0 229.98 8.40 0 -6 0 224.28 8.40 0 6 0 230.08 8.40 0 6 0 219.98 8.40 0 6 0 224.88 8.40 0 6 0 232.18 8.60 -1 -6 0 107.99 4.10 -1 -6 0 109.29 4.30 -1 -6 0 108.39 4.10 1 6 0 111.09 4.10 1 6 0 105.69 4.10 1 6 0 105.69 4.10 1 6 0 106.59 4.20 -2 -6 0 57.79 2.30 -2 -6 0 58.09 2.50 -2 -6 0 56.69 2.30 2 6 0 60.19 2.30 2 6 0 56.59 2.30 2 6 0 54.89 2.30 2 6 0 58.49 2.40 -3 -6 0 149.49 5.80 -3 -6 0 145.19 5.70 -3 -6 0 150.08 5.70 3 6 0 154.08 5.70 3 6 0 153.58 5.70 3 6 0 154.08 5.70 3 6 0 150.38 5.80 -4 -6 0 188.88 7.30 -4 -6 0 197.48 7.40 4 6 0 197.38 7.30 4 6 0 195.38 7.30 4 6 0 197.88 7.30 4 6 0 195.08 7.40 -5 -6 0 128.09 4.80 -5 -6 0 127.19 4.90 5 6 0 125.69 5.00 5 6 0 129.69 4.90 5 6 0 123.49 4.80 -6 -6 0 102.09 3.80 -6 -6 0 99.29 3.90 6 6 0 100.09 4.00 6 6 0 100.69 3.90 6 6 0 94.39 3.90 -7 -6 0 174.18 6.50 7 6 0 173.28 6.70 7 6 0 173.58 6.60 7 6 0 176.88 6.80 -8 -6 0 477.05 17.70 8 6 0 482.25 18.00 8 6 0 477.55 17.80 -9 -6 0 13.50 1.00 9 6 0 15.30 1.40 9 6 0 16.40 1.40 -10 -6 0 11.30 0.80 10 6 0 12.30 1.20 10 6 0 12.20 1.50 -11 -6 0 13.60 0.90 11 6 0 18.70 1.40 11 6 0 15.50 1.80 12 6 0 -1.60 1.80 12 6 0 0.20 1.30 13 6 0 -0.50 1.60 13 6 0 1.10 2.10 10 -7 0 3.70 1.80 9 -7 0 1.90 1.40 9 -7 0 0.80 1.90 -9 7 0 1.60 0.90 -9 7 0 2.00 1.80 8 -7 0 3.20 1.30 8 -7 0 1.60 1.60 -8 7 0 3.40 0.80 -8 7 0 3.30 1.50 7 -7 0 51.59 2.70 7 -7 0 52.99 3.10 -7 7 0 55.79 3.00 -7 7 0 55.09 2.40 6 -7 0 21.00 1.70 6 -7 0 19.30 1.70 -6 7 0 18.50 1.30 -6 7 0 20.60 1.90 5 -7 0 21.90 1.80 5 -7 0 22.30 1.60 5 -7 0 22.00 1.90 -5 7 0 19.40 1.30 -5 7 0 17.30 1.70 4 -7 0 14.80 1.00 4 -7 0 13.70 1.30 4 -7 0 13.10 1.20 -4 7 0 13.30 1.10 -4 7 0 12.70 1.20 3 -7 0 135.69 5.50 3 -7 0 137.89 5.30 3 -7 0 135.89 5.40 -3 7 0 140.29 5.50 -3 7 0 134.29 5.20 2 -7 0 1.70 0.80 2 -7 0 2.00 0.70 2 -7 0 1.30 0.60 -2 7 0 1.80 0.50 -2 7 0 2.60 0.70 -2 7 0 1.70 0.60 1 -7 0 0.00 0.70 1 -7 0 -0.10 0.50 1 -7 0 0.30 0.50 1 -7 0 -0.30 0.50 -1 7 0 -0.20 0.60 -1 7 0 0.10 0.60 -1 7 0 0.20 0.50 0 -7 0 8.10 0.70 0 -7 0 5.50 0.60 0 -7 0 7.20 0.70 0 -7 0 5.90 0.80 0 7 0 6.00 0.60 0 7 0 7.70 0.80 0 7 0 5.40 0.60 0 7 0 6.20 0.70 -1 -7 0 10.40 0.70 -1 -7 0 11.10 1.10 -1 -7 0 11.60 1.00 1 7 0 11.70 0.90 1 7 0 11.80 0.90 1 7 0 9.60 0.80 1 7 0 10.70 1.00 -2 -7 0 111.99 4.40 -2 -7 0 123.89 4.50 -2 -7 0 116.39 4.60 2 7 0 113.19 4.40 2 7 0 110.39 4.60 2 7 0 116.89 4.40 2 7 0 116.59 4.50 -3 -7 0 -0.30 0.60 -3 -7 0 0.00 0.40 3 7 0 0.10 0.40 3 7 0 0.50 0.60 3 7 0 0.10 0.50 3 7 0 0.50 0.50 -4 -7 0 15.60 1.00 -4 -7 0 16.20 1.30 4 7 0 16.90 1.20 4 7 0 17.90 1.10 -5 -7 0 75.49 3.10 -5 -7 0 81.49 3.30 5 7 0 79.49 3.20 5 7 0 78.09 3.30 -6 -7 0 0.20 0.50 -6 -7 0 0.60 0.70 6 7 0 0.50 0.60 6 7 0 1.70 0.70 -7 -7 0 25.60 1.30 7 7 0 26.80 1.70 7 7 0 24.70 1.50 -8 -7 0 9.20 0.70 8 7 0 10.00 1.00 8 7 0 11.00 1.20 -9 -7 0 55.49 2.30 9 7 0 56.59 2.90 9 7 0 52.89 2.60 -10 -7 0 5.10 0.70 10 7 0 4.00 1.30 10 7 0 5.90 1.10 -11 -7 0 9.70 0.90 11 7 0 8.40 1.30 11 7 0 8.40 1.60 12 7 0 32.50 2.70 12 7 0 35.20 3.00 13 7 0 33.00 2.90 13 7 0 32.80 3.00 9 -8 0 6.90 1.90 9 -8 0 5.20 2.30 8 -8 0 35.60 2.70 8 -8 0 31.50 3.10 -8 8 0 31.00 3.10 -8 8 0 33.50 2.00 7 -8 0 5.30 1.30 7 -8 0 6.40 1.70 -7 8 0 6.70 0.90 -7 8 0 7.70 1.60 6 -8 0 1.90 1.40 6 -8 0 3.20 1.10 -6 8 0 2.10 1.30 -6 8 0 2.80 0.80 5 -8 0 21.30 2.20 5 -8 0 19.90 1.70 5 -8 0 22.00 2.00 -5 8 0 18.90 1.90 -5 8 0 20.50 1.40 4 -8 0 23.80 2.10 4 -8 0 26.40 1.80 4 -8 0 24.80 1.80 -4 8 0 25.70 1.50 -4 8 0 23.00 1.90 3 -8 0 -0.60 0.80 3 -8 0 1.00 0.80 3 -8 0 0.40 1.00 -3 8 0 0.30 0.90 -3 8 0 0.00 0.60 2 -8 0 248.08 9.60 2 -8 0 256.27 9.80 2 -8 0 252.87 9.60 -2 8 0 256.97 9.70 -2 8 0 252.97 9.50 1 -8 0 99.19 4.00 1 -8 0 102.19 4.00 1 -8 0 99.89 4.20 -1 8 0 97.29 3.90 -1 8 0 105.19 4.20 -1 8 0 97.69 4.00 0 -8 0 32.10 1.70 0 -8 0 33.80 1.70 0 -8 0 32.50 1.60 0 8 0 30.90 1.60 0 8 0 30.60 1.60 0 8 0 30.80 1.70 -1 -8 0 12.80 0.90 -1 -8 0 11.80 1.30 -1 -8 0 12.30 1.30 1 8 0 10.50 0.80 1 8 0 13.60 1.20 -2 -8 0 129.79 5.10 -2 -8 0 124.39 4.80 2 8 0 130.19 4.90 2 8 0 129.39 5.00 2 8 0 116.09 4.80 -3 -8 0 6.20 0.70 -3 -8 0 8.60 1.00 3 8 0 8.50 0.80 3 8 0 7.50 0.80 3 8 0 9.30 0.90 -4 -8 0 15.10 1.10 -4 -8 0 17.60 1.50 4 8 0 16.30 1.40 4 8 0 15.30 1.30 -5 -8 0 1.00 0.60 -5 -8 0 1.10 0.80 5 8 0 0.80 0.80 5 8 0 1.00 0.70 -6 -8 0 16.70 1.10 -6 -8 0 14.20 1.50 6 8 0 13.20 1.10 6 8 0 14.70 1.40 -7 -8 0 23.80 1.40 7 8 0 22.00 1.60 7 8 0 25.70 1.90 -8 -8 0 56.39 2.50 8 8 0 59.89 2.90 8 8 0 57.59 2.70 -9 -8 0 163.68 6.10 9 8 0 159.58 6.60 9 8 0 160.18 6.40 -10 -8 0 118.69 4.60 10 8 0 114.99 5.20 10 8 0 121.59 5.00 -11 -8 0 1.90 0.80 11 8 0 2.60 1.60 11 8 0 2.20 1.30 -12 -8 0 4.10 0.80 12 8 0 4.30 1.60 12 8 0 3.60 1.90 8 -9 0 3.70 2.20 7 -9 0 0.70 1.80 -7 9 0 0.90 1.70 -7 9 0 -1.00 1.00 6 -9 0 1.90 1.60 -6 9 0 1.00 0.90 -6 9 0 1.40 1.50 5 -9 0 36.00 2.90 5 -9 0 34.50 2.90 5 -9 0 34.60 2.50 -5 9 0 35.70 2.50 -5 9 0 39.20 2.00 4 -9 0 17.10 1.80 4 -9 0 22.30 2.00 -4 9 0 19.80 1.90 -4 9 0 19.90 1.50 3 -9 0 1.80 1.10 3 -9 0 1.60 1.30 3 -9 0 2.90 1.10 -3 9 0 1.40 0.80 -3 9 0 2.20 1.10 2 -9 0 2.50 1.20 2 -9 0 1.70 1.00 -2 9 0 1.90 0.70 -2 9 0 0.10 0.90 1 -9 0 123.29 5.20 -1 9 0 124.19 4.90 -1 9 0 127.49 5.10 0 -9 0 79.99 3.50 0 -9 0 75.99 3.30 0 9 0 75.39 3.40 0 9 0 77.49 3.20 -1 -9 0 6.30 1.10 -1 -9 0 6.60 0.80 1 9 0 7.20 0.80 1 9 0 8.00 1.00 -2 -9 0 0.50 1.00 -2 -9 0 1.10 0.70 2 9 0 0.00 0.80 2 9 0 0.50 0.70 -3 -9 0 20.00 1.80 -3 -9 0 21.30 1.40 3 9 0 19.90 1.60 3 9 0 23.80 1.60 -4 -9 0 54.19 2.70 -4 -9 0 54.99 2.40 4 9 0 54.39 2.50 4 9 0 53.99 2.60 -5 -9 0 34.10 1.80 -5 -9 0 32.80 2.20 5 9 0 35.60 2.10 5 9 0 37.80 2.00 -6 -9 0 60.49 2.60 -6 -9 0 58.69 3.00 6 9 0 63.79 3.00 6 9 0 59.99 2.80 -7 -9 0 -0.10 0.70 7 9 0 0.50 1.00 7 9 0 0.00 0.90 -8 -9 0 29.70 1.60 8 9 0 24.10 2.20 8 9 0 28.20 2.00 -9 -9 0 3.30 0.80 9 9 0 2.50 1.10 9 9 0 3.00 1.40 -10 -9 0 3.30 0.90 10 9 0 3.20 1.20 10 9 0 2.00 1.50 -11 -9 0 17.00 1.20 11 9 0 13.70 2.10 11 9 0 14.30 1.70 -12 -9 0 -0.40 0.90 12 9 0 0.80 2.00 12 9 0 0.60 1.70 -6 10 0 9.80 2.00 -6 10 0 10.50 1.30 5 -10 0 -0.70 1.90 -5 10 0 0.00 1.50 -5 10 0 0.10 1.00 4 -10 0 13.80 1.90 -4 10 0 15.30 1.70 -4 10 0 14.60 1.20 3 -10 0 24.80 2.50 -3 10 0 27.40 1.80 -3 10 0 25.80 2.20 2 -10 0 -1.30 1.30 -2 10 0 0.10 0.90 -2 10 0 -0.60 1.10 1 -10 0 60.29 3.30 -1 10 0 60.79 2.70 -1 10 0 60.09 3.00 0 -10 0 80.09 3.90 0 10 0 86.39 3.40 0 10 0 74.39 3.60 -1 -10 0 88.09 4.10 -1 -10 0 92.69 3.80 1 10 0 93.49 3.70 1 10 0 83.89 3.90 -2 -10 0 84.99 3.50 -2 -10 0 81.79 3.90 2 10 0 83.69 3.80 -3 -10 0 0.00 0.80 -3 -10 0 0.10 1.10 3 10 0 0.40 1.00 -4 -10 0 6.80 0.90 -4 -10 0 5.00 1.30 4 10 0 7.80 1.20 -5 -10 0 9.00 0.90 -5 -10 0 5.30 1.30 5 10 0 7.20 1.20 -6 -10 0 20.80 1.70 -6 -10 0 18.20 1.50 6 10 0 19.40 1.90 6 10 0 17.00 1.40 -7 -10 0 0.40 0.80 7 10 0 1.30 1.20 7 10 0 1.10 1.10 -8 -10 0 22.30 1.60 8 10 0 20.60 1.90 8 10 0 21.90 1.60 -9 -10 0 4.90 1.00 9 10 0 4.20 1.30 9 10 0 4.90 1.50 -10 -10 0 59.59 2.90 10 10 0 69.89 3.50 10 10 0 61.89 3.70 -11 -10 0 55.29 2.80 11 10 0 60.59 4.10 11 10 0 66.99 3.60 5 -11 0 0.30 2.30 -5 11 0 0.30 1.20 -5 11 0 1.90 2.00 4 -11 0 2.80 2.10 -4 11 0 1.80 1.10 -4 11 0 2.20 1.70 3 -11 0 24.00 2.30 -3 11 0 22.90 2.10 -3 11 0 26.10 2.00 2 -11 0 38.30 3.10 -2 11 0 41.60 2.40 -2 11 0 42.80 2.80 1 -11 0 10.90 1.70 -1 11 0 6.70 1.50 -1 11 0 11.10 1.20 0 -11 0 19.50 1.90 0 11 0 20.90 2.10 0 11 0 23.50 1.80 -1 -11 0 52.49 3.40 1 11 0 65.19 2.90 1 11 0 61.49 3.20 -2 -11 0 20.90 1.50 -2 -11 0 23.00 2.40 2 11 0 22.10 2.10 -3 -11 0 8.60 1.10 -3 -11 0 5.80 1.50 3 11 0 7.60 1.40 -4 -11 0 0.10 1.40 -4 -11 0 1.40 0.90 4 11 0 1.40 1.20 -5 -11 0 6.00 1.50 -5 -11 0 5.40 1.00 5 11 0 5.80 1.30 -6 -11 0 24.30 1.70 -6 -11 0 25.90 2.60 6 11 0 21.90 2.20 -7 -11 0 -0.50 0.90 7 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-12 4 20.30 2.90 9 11 -4 4.40 1.60 8 11 -4 2.80 1.50 8 11 -4 3.00 1.90 -8 -11 4 4.10 0.80 7 11 -4 4.10 1.40 7 11 -4 3.80 1.80 -7 -11 4 5.90 0.90 6 11 -4 0.30 1.20 6 11 -4 0.00 1.50 -6 -11 4 0.90 1.80 -6 -11 4 0.80 0.90 5 11 -4 1.50 1.40 5 11 -4 -0.30 1.20 -5 -11 4 1.60 1.70 -5 -11 4 1.20 0.90 4 11 -4 -0.10 1.40 4 11 -4 -0.80 1.20 -4 -11 4 0.90 0.90 -4 -11 4 1.20 1.60 3 11 -4 17.60 1.80 -3 -11 4 15.60 2.00 -3 -11 4 15.30 1.20 2 11 -4 1.90 1.40 -2 -11 4 1.80 0.90 -2 -11 4 1.50 1.60 1 11 -4 2.70 1.40 -1 -11 4 1.30 1.70 -1 -11 4 1.80 1.00 0 11 -4 37.20 2.70 0 -11 4 34.80 2.20 0 -11 4 35.20 2.90 -1 11 -4 -0.10 1.40 1 -11 4 0.40 1.10 1 -11 4 1.20 1.70 -2 11 -4 0.20 1.60 2 -11 4 -0.20 1.80 -3 11 -4 8.90 1.90 3 -11 4 5.90 2.00 -4 11 -4 15.80 2.20 4 -11 4 15.20 2.50 -5 11 -4 4.40 2.00 -5 11 -4 8.00 2.30 5 -11 4 8.50 2.60 10 10 -4 5.70 1.50 9 10 -4 32.70 2.50 9 10 -4 30.80 2.60 8 10 -4 0.00 1.50 8 10 -4 0.10 1.20 7 10 -4 14.20 1.40 7 10 -4 12.90 1.70 -7 -10 4 9.60 0.90 6 10 -4 1.50 1.00 6 10 -4 1.00 1.30 -6 -10 4 2.00 0.70 -6 -10 4 2.10 1.50 5 10 -4 4.80 1.10 5 10 -4 4.70 1.30 -5 -10 4 3.50 1.50 -5 -10 4 3.90 0.80 4 10 -4 23.20 2.10 4 10 -4 19.20 1.50 -4 -10 4 23.90 1.50 -4 -10 4 22.70 2.30 3 10 -4 8.30 1.20 3 10 -4 9.30 1.30 -3 -10 4 9.70 1.50 -3 -10 4 8.20 0.90 2 10 -4 0.70 1.10 2 10 -4 0.10 1.00 -2 -10 4 0.10 0.80 -2 -10 4 1.00 1.30 1 10 -4 3.80 1.20 -1 -10 4 4.10 0.90 -1 -10 4 4.50 1.40 0 10 -4 53.09 3.00 0 -10 4 53.39 3.10 0 -10 4 55.19 2.60 -1 10 -4 -0.30 1.20 1 -10 4 -0.40 0.90 1 -10 4 0.50 1.40 -2 10 -4 6.30 1.40 2 -10 4 5.00 1.10 2 -10 4 4.20 1.60 -3 10 -4 42.30 3.00 3 -10 4 44.40 3.10 -4 10 -4 8.90 1.70 4 -10 4 8.80 1.90 -5 10 -4 -0.20 1.30 -5 10 -4 -0.10 1.70 5 -10 4 0.80 2.00 -6 10 -4 0.40 1.90 -6 10 -4 1.70 1.40 10 9 -4 1.00 1.80 10 9 -4 0.30 1.30 9 9 -4 -0.30 1.60 9 9 -4 0.90 1.10 8 9 -4 0.70 1.40 8 9 -4 0.10 1.00 7 9 -4 -0.80 0.90 7 9 -4 1.00 1.20 -7 -9 4 0.10 0.50 6 9 -4 0.30 0.90 6 9 -4 -1.30 1.10 -6 -9 4 0.60 1.30 -6 -9 4 0.10 0.60 5 9 -4 41.40 2.50 5 9 -4 45.00 2.20 -5 -9 4 40.70 1.90 -5 -9 4 39.70 2.60 4 9 -4 0.50 0.90 4 9 -4 0.70 1.00 -4 -9 4 -0.20 1.20 -4 -9 4 0.90 0.60 3 9 -4 0.50 0.90 3 9 -4 2.40 0.90 -3 -9 4 1.50 0.60 -3 -9 4 1.50 1.20 2 9 -4 26.70 1.70 2 9 -4 22.80 1.80 -2 -9 4 23.40 1.50 -2 -9 4 25.90 2.10 1 9 -4 245.18 9.30 1 9 -4 252.47 9.50 -1 -9 4 236.18 9.20 -1 -9 4 247.28 9.60 0 9 -4 51.39 2.70 0 -9 4 55.09 2.90 0 -9 4 51.49 2.40 -1 9 -4 0.10 1.00 1 -9 4 0.00 1.20 1 -9 4 0.00 0.80 -2 9 -4 3.60 1.20 2 -9 4 4.90 0.90 2 -9 4 4.00 1.30 -3 9 -4 13.80 1.50 3 -9 4 12.30 1.50 3 -9 4 12.70 1.70 -4 9 -4 4.20 1.40 -4 9 -4 2.20 1.00 4 -9 4 2.20 1.50 -5 9 -4 31.50 2.60 -5 9 -4 33.90 2.30 5 -9 4 43.50 2.90 -6 9 -4 31.70 2.30 -6 9 -4 33.90 2.90 -7 9 -4 27.30 2.60 -7 9 -4 30.80 2.40 11 8 -4 0.70 2.10 11 8 -4 0.00 1.30 10 8 -4 5.90 1.20 10 8 -4 8.50 1.80 9 8 -4 0.60 1.40 9 8 -4 0.20 1.00 8 8 -4 16.00 1.60 8 8 -4 18.80 1.60 7 8 -4 31.70 1.90 7 8 -4 32.70 2.20 6 8 -4 53.49 2.70 6 8 -4 47.20 2.30 -6 -8 4 46.10 2.00 -6 -8 4 48.00 2.60 5 8 -4 11.80 1.20 5 8 -4 11.50 1.00 -5 -8 4 10.00 0.70 -5 -8 4 11.50 1.30 4 8 -4 2.90 0.70 4 8 -4 3.70 0.90 -4 -8 4 2.30 0.50 -4 -8 4 1.80 1.00 3 8 -4 37.60 2.10 3 8 -4 37.30 1.90 -3 -8 4 37.80 1.70 -3 -8 4 33.40 2.20 2 8 -4 11.60 1.10 2 8 -4 11.60 0.90 -2 -8 4 10.10 1.20 -2 -8 4 11.10 0.80 1 8 -4 2.40 0.70 1 8 -4 2.80 0.80 -1 -8 4 2.20 1.00 -1 -8 4 2.80 0.60 0 8 -4 137.39 5.50 0 8 -4 141.59 5.40 0 -8 4 137.29 5.30 0 -8 4 129.89 5.60 -1 8 -4 0.30 0.80 -1 8 -4 0.80 1.10 1 -8 4 0.80 0.70 1 -8 4 0.40 1.00 -2 8 -4 0.10 0.90 2 -8 4 -0.50 1.00 2 -8 4 0.10 0.70 -3 8 -4 3.20 1.00 -3 8 -4 4.30 0.90 3 -8 4 3.80 1.20 3 -8 4 3.80 0.90 -4 8 -4 -0.10 1.10 -4 8 -4 0.20 0.90 4 -8 4 -0.40 1.20 -5 8 -4 0.00 1.20 -5 8 -4 0.90 0.90 5 -8 4 0.30 1.40 -6 8 -4 29.90 2.00 -6 8 -4 27.80 2.40 -7 8 -4 0.60 1.60 -7 8 -4 2.20 1.10 -8 8 -4 1.50 1.20 -8 8 -4 -0.10 1.80 11 7 -4 1.50 1.20 11 7 -4 1.70 1.80 10 7 -4 42.60 3.10 10 7 -4 39.80 2.40 9 7 -4 7.90 1.00 9 7 -4 9.80 1.50 8 7 -4 3.10 0.80 8 7 -4 3.40 1.20 7 7 -4 -0.50 1.00 7 7 -4 0.00 0.70 6 7 -4 0.40 0.90 6 7 -4 -0.10 0.60 -6 -7 4 0.20 0.90 5 7 -4 14.80 1.40 5 7 -4 12.90 1.10 -5 -7 4 12.30 0.80 -5 -7 4 13.90 1.20 4 7 -4 132.59 5.00 4 7 -4 127.29 5.10 -4 -7 4 125.89 4.80 -4 -7 4 126.99 5.20 3 7 -4 30.80 1.70 3 7 -4 29.90 1.50 -3 -7 4 29.30 1.90 -3 -7 4 29.80 1.40 2 7 -4 26.80 1.60 2 7 -4 27.90 1.50 -2 -7 4 29.50 1.70 -2 -7 4 24.00 1.30 1 7 -4 100.19 4.10 1 7 -4 111.49 4.30 -1 -7 4 101.59 4.00 -1 -7 4 108.49 4.30 0 7 -4 23.80 1.50 0 7 -4 27.00 1.60 0 -7 4 25.90 1.60 0 -7 4 25.30 1.30 -1 7 -4 3.50 0.80 -1 7 -4 4.10 0.70 1 -7 4 3.00 0.60 1 -7 4 4.60 0.90 -2 7 -4 28.20 1.70 -2 7 -4 30.20 1.80 -2 7 -4 25.50 1.60 2 -7 4 27.60 1.50 2 -7 4 28.90 1.90 -3 7 -4 7.80 0.90 -3 7 -4 7.10 1.00 3 -7 4 8.70 0.80 3 -7 4 9.20 1.20 -4 7 -4 3.30 1.00 -4 7 -4 4.00 0.80 4 -7 4 4.20 0.80 4 -7 4 4.20 1.10 -5 7 -4 0.10 1.00 -5 7 -4 0.80 0.80 5 -7 4 0.20 1.00 5 -7 4 -0.60 1.10 -6 7 -4 1.70 1.20 -6 7 -4 1.20 0.90 6 -7 4 2.20 1.40 6 -7 4 2.00 1.20 -7 7 -4 44.10 2.90 -7 7 -4 47.80 2.40 7 -7 4 45.10 2.90 -8 7 -4 2.40 1.60 -8 7 -4 4.80 1.10 8 -7 4 1.60 1.70 -9 7 -4 82.39 3.80 -9 7 -4 86.49 4.50 9 -7 4 90.09 4.70 12 6 -4 -0.30 2.60 12 6 -4 -0.50 1.40 11 6 -4 1.10 1.10 11 6 -4 2.50 1.70 10 6 -4 0.10 0.90 10 6 -4 -1.00 1.40 9 6 -4 31.10 2.30 9 6 -4 27.50 1.70 8 6 -4 1.40 1.00 8 6 -4 1.30 0.70 7 6 -4 3.70 0.90 7 6 -4 3.00 0.70 6 6 -4 2.80 0.60 6 6 -4 1.90 0.80 -6 -6 4 2.90 0.80 5 6 -4 144.59 5.60 5 6 -4 146.89 5.40 -5 -6 4 136.79 5.60 -5 -6 4 139.79 5.30 4 6 -4 6.50 0.60 4 6 -4 7.70 0.90 -4 -6 4 6.60 0.90 -4 -6 4 7.90 0.50 3 6 -4 60.49 2.40 3 6 -4 53.79 2.60 -3 -6 4 61.49 2.30 -3 -6 4 63.99 2.70 2 6 -4 10.60 1.00 2 6 -4 13.80 0.90 -2 -6 4 11.10 0.70 -2 -6 4 12.20 1.20 1 6 -4 24.60 1.40 1 6 -4 30.00 1.40 -1 -6 4 25.80 1.20 -1 -6 4 27.00 1.60 0 6 -4 32.70 1.50 0 6 -4 28.10 1.50 0 -6 4 28.30 1.30 0 -6 4 27.30 1.60 -1 6 -4 12.60 1.00 -1 6 -4 11.00 1.00 -1 6 -4 11.30 1.00 1 -6 4 10.50 1.00 1 -6 4 10.50 0.70 -2 6 -4 66.79 2.90 -2 6 -4 67.89 2.80 -2 6 -4 70.39 2.80 2 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5.70 1.10 7 9 -5 8.30 1.50 6 9 -5 19.90 1.70 6 9 -5 16.50 1.60 -6 -9 5 16.60 1.70 -6 -9 5 17.60 1.10 5 9 -5 30.30 1.90 5 9 -5 28.70 2.30 -5 -9 5 27.30 1.50 -5 -9 5 28.20 2.40 4 9 -5 3.20 1.10 4 9 -5 2.30 0.90 -4 -9 5 2.20 1.30 -4 -9 5 3.20 0.70 3 9 -5 12.70 1.10 3 9 -5 10.60 1.30 -3 -9 5 10.10 0.80 -3 -9 5 10.30 1.50 2 9 -5 22.30 1.90 2 9 -5 23.40 1.80 -2 -9 5 24.70 1.50 -2 -9 5 23.80 2.10 1 9 -5 5.60 1.10 1 9 -5 4.90 1.00 -1 -9 5 4.00 0.80 -1 -9 5 4.00 1.30 0 9 -5 1.80 1.00 0 9 -5 0.90 1.00 0 -9 5 1.40 0.80 0 -9 5 0.50 1.20 -1 9 -5 12.90 1.40 1 -9 5 13.70 1.10 1 -9 5 12.70 1.60 -2 9 -5 1.60 1.10 2 -9 5 2.60 0.90 2 -9 5 0.80 1.40 -3 9 -5 5.10 1.30 3 -9 5 5.60 1.50 3 -9 5 5.50 1.10 -4 9 -5 -0.60 1.30 4 -9 5 1.00 1.60 -5 9 -5 3.30 1.60 5 -9 5 3.00 1.70 -6 9 -5 34.10 3.00 -6 9 -5 30.80 2.40 -7 9 -5 1.50 2.00 -7 9 -5 0.80 1.40 10 8 -5 -0.30 1.80 10 8 -5 -1.30 1.10 9 8 -5 41.60 2.40 9 8 -5 41.10 3.00 8 8 -5 3.50 0.90 8 8 -5 2.90 1.30 7 8 -5 151.88 6.20 7 8 -5 147.99 5.90 6 8 -5 6.40 0.90 6 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68.09 2.70 -4 -2 5 72.49 2.70 -4 -2 5 71.89 2.80 -4 -2 5 67.89 2.80 3 2 -5 589.04 21.50 3 2 -5 569.04 21.60 -3 -2 5 597.84 21.60 -3 -2 5 586.14 21.50 -3 -2 5 581.04 21.60 2 2 -5 588.94 22.00 2 2 -5 590.84 22.10 2 2 -5 590.34 22.00 -2 -2 5 610.44 22.20 -2 -2 5 621.04 22.10 1 2 -5 87.99 3.40 1 2 -5 90.09 3.50 1 2 -5 91.09 3.40 -1 -2 5 94.59 3.60 -1 -2 5 93.19 3.40 0 2 -5 1008.70 37.70 0 2 -5 1016.50 37.70 0 -2 5 1017.00 37.70 0 -2 5 1031.70 37.80 0 -2 5 1057.49 37.70 0 -2 5 1034.10 37.70 -1 2 -5 216.28 8.20 -1 2 -5 223.38 8.20 1 -2 5 216.78 8.30 1 -2 5 219.38 8.10 1 -2 5 224.88 8.20 -2 2 -5 230.88 8.50 -2 2 -5 230.38 8.40 -2 2 -5 229.58 8.50 2 -2 5 229.38 8.40 2 -2 5 228.38 8.50 2 -2 5 217.68 8.60 -3 2 -5 53.59 2.10 -3 2 -5 49.70 2.10 -3 2 -5 49.30 2.00 3 -2 5 51.49 2.10 3 -2 5 48.80 2.00 3 -2 5 51.49 2.10 3 -2 5 53.69 2.20 -4 2 -5 107.99 4.20 -4 2 -5 109.19 4.20 -4 2 -5 106.29 4.10 4 -2 5 111.69 4.20 4 -2 5 105.19 4.30 4 -2 5 111.19 4.20 4 -2 5 109.29 4.10 -5 2 -5 26.40 1.30 -5 2 -5 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31.10 1.50 -5 -1 5 29.40 1.40 4 1 -5 64.39 2.60 4 1 -5 61.39 2.70 -4 -1 5 64.59 2.60 -4 -1 5 67.39 2.60 -4 -1 5 69.49 2.70 3 1 -5 233.98 8.90 -3 -1 5 239.88 8.90 -3 -1 5 237.88 8.80 -3 -1 5 233.38 8.80 2 1 -5 18.60 0.90 -2 -1 5 19.60 1.00 -2 -1 5 19.40 0.90 -2 -1 5 18.90 0.90 1 1 -5 215.18 8.00 1 1 -5 218.98 8.10 1 1 -5 218.98 8.00 -1 -1 5 219.78 8.10 -1 -1 5 213.28 8.20 0 1 -5 29.30 1.20 0 1 -5 28.70 1.20 0 1 -5 30.30 1.20 0 -1 5 31.70 1.40 0 -1 5 31.20 1.30 -1 1 -5 3.30 0.30 -1 1 -5 3.40 0.30 1 -1 5 3.20 0.30 1 -1 5 3.70 0.40 1 -1 5 2.50 0.40 1 -1 5 3.00 0.20 -2 1 -5 189.78 7.20 -2 1 -5 191.98 7.10 -2 1 -5 198.58 7.10 2 -1 5 189.88 7.10 2 -1 5 195.18 7.20 2 -1 5 187.78 7.20 -3 1 -5 51.19 2.00 -3 1 -5 49.20 2.10 -3 1 -5 51.99 2.00 3 -1 5 49.80 2.00 3 -1 5 53.69 2.10 3 -1 5 50.99 2.10 3 -1 5 53.79 2.10 -4 1 -5 133.59 4.90 -4 1 -5 126.79 4.90 -4 1 -5 132.89 4.90 4 -1 5 132.69 5.00 4 -1 5 125.09 5.00 4 -1 5 128.79 4.90 4 -1 5 128.39 4.90 -5 1 -5 25.80 1.30 -5 1 -5 23.50 1.20 -5 1 -5 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7 3.20 1.70 9 8 -7 10.70 2.00 9 8 -7 9.00 1.30 8 8 -7 11.00 1.70 8 8 -7 11.50 1.20 7 8 -7 4.90 1.40 7 8 -7 3.60 1.00 6 8 -7 0.20 0.80 6 8 -7 0.50 1.20 -6 -8 7 -0.20 1.30 5 8 -7 3.40 1.20 5 8 -7 3.40 0.90 -5 -8 7 5.80 1.40 4 8 -7 84.69 3.90 4 8 -7 79.49 3.50 -4 -8 7 86.99 4.00 3 8 -7 4.40 1.10 3 8 -7 3.70 0.90 -3 -8 7 4.90 0.60 -3 -8 7 5.70 1.40 2 8 -7 20.10 1.90 2 8 -7 19.20 1.60 -2 -8 7 21.00 1.20 -2 -8 7 20.00 2.10 1 8 -7 6.10 1.10 1 8 -7 6.20 0.90 -1 -8 7 7.10 0.70 -1 -8 7 8.30 1.40 0 8 -7 55.19 2.80 0 8 -7 54.49 2.60 0 -8 7 55.39 3.10 0 -8 7 54.09 2.40 -1 8 -7 1.20 0.90 -1 8 -7 0.80 1.00 1 -8 7 -0.60 0.70 1 -8 7 1.30 1.30 -2 8 -7 0.50 1.10 2 -8 7 0.40 1.30 2 -8 7 -0.40 0.80 -3 8 -7 11.00 1.50 3 -8 7 12.70 1.70 3 -8 7 13.00 1.10 -4 8 -7 10.20 1.50 4 -8 7 10.60 1.80 4 -8 7 14.60 1.20 5 -8 7 1.10 1.60 5 -8 7 1.90 1.20 6 -8 7 12.20 3.10 10 7 -7 3.40 2.00 10 7 -7 4.00 1.20 9 7 -7 3.80 1.00 9 7 -7 2.80 1.70 8 7 -7 7.70 1.00 8 7 -7 8.60 1.60 7 7 -7 8.20 0.90 7 7 -7 7.20 1.40 6 7 -7 57.09 2.50 6 7 -7 58.09 3.00 -6 -7 7 57.89 3.10 5 7 -7 0.40 0.70 5 7 -7 -0.30 0.90 -5 -7 7 1.10 1.10 4 7 -7 61.59 2.70 4 7 -7 67.79 3.00 -4 -7 7 61.19 3.10 3 7 -7 6.80 1.00 3 7 -7 5.90 0.80 -3 -7 7 4.70 1.20 2 7 -7 43.40 2.20 2 7 -7 41.30 2.00 -2 -7 7 37.90 1.70 -2 -7 7 37.00 2.40 1 7 -7 55.79 2.60 1 7 -7 51.89 2.40 -1 -7 7 53.99 2.80 -1 -7 7 52.29 2.20 0 7 -7 91.59 3.90 0 7 -7 102.29 4.00 0 -7 7 94.49 4.20 0 -7 7 91.79 3.70 -1 7 -7 1.80 0.80 -1 7 -7 1.30 0.90 1 -7 7 1.50 0.70 1 -7 7 1.20 1.10 -2 7 -7 68.79 3.20 -2 7 -7 68.99 3.10 2 -7 7 67.19 2.90 2 -7 7 72.99 3.40 -3 7 -7 70.49 3.30 3 -7 7 67.39 3.50 3 -7 7 72.79 3.00 -4 7 -7 181.38 7.20 4 -7 7 182.98 7.30 4 -7 7 178.08 7.00 5 -7 7 6.30 1.50 5 -7 7 8.30 1.10 6 -7 7 13.80 1.80 10 6 -7 16.40 1.30 10 6 -7 17.60 2.20 9 6 -7 12.10 1.10 9 6 -7 8.90 1.70 8 6 -7 16.30 1.30 8 6 -7 15.20 1.60 7 6 -7 1.30 0.60 7 6 -7 1.30 1.10 6 6 -7 0.50 0.60 6 6 -7 0.90 1.00 -6 -6 7 0.40 1.00 5 6 -7 30.90 1.90 5 6 -7 30.60 1.50 -5 -6 7 30.50 2.10 4 6 -7 13.30 1.20 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10 19.80 2.00 6 1 -10 12.50 1.30 -6 -1 10 11.60 1.30 5 1 -10 49.60 2.50 -5 -1 10 49.00 2.40 -5 -1 10 46.70 2.60 -4 -1 10 26.90 1.90 -3 -1 10 88.89 3.80 -2 -1 10 11.50 1.10 -2 -1 10 8.10 0.80 1 1 -10 84.09 3.30 -1 -1 10 84.09 3.50 -1 -1 10 88.49 3.70 0 1 -10 15.40 0.90 0 -1 10 15.30 1.40 0 -1 10 13.50 1.10 -1 1 -10 15.70 0.90 1 -1 10 15.50 1.40 1 -1 10 16.60 1.20 -2 1 -10 5.40 0.60 2 -1 10 5.40 0.40 2 -1 10 5.80 0.90 2 -1 10 5.40 0.80 -3 1 -10 0.10 0.50 3 -1 10 0.00 0.40 3 -1 10 -0.20 0.70 3 -1 10 -0.60 0.80 -4 1 -10 202.28 7.60 4 -1 10 207.78 7.50 4 -1 10 197.58 7.70 4 -1 10 194.78 7.80 -5 1 -10 24.50 1.60 5 -1 10 27.50 1.90 5 -1 10 27.90 1.40 5 -1 10 23.10 1.80 -6 1 -10 7.80 1.00 6 -1 10 8.30 1.20 6 -1 10 5.80 1.10 6 -1 10 7.10 0.80 7 -1 10 26.10 2.00 7 -1 10 23.10 1.60 8 -1 10 23.50 2.20 8 -1 10 25.40 1.80 9 -1 10 12.80 1.30 9 -1 10 9.00 1.60 10 -1 10 1.90 1.70 11 -1 10 30.70 2.70 9 0 -10 4.70 1.80 -9 0 10 4.10 1.60 8 0 -10 6.30 1.50 -8 0 10 6.40 1.40 7 0 -10 37.70 2.50 -7 0 10 38.50 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1.30 5 4 15 -0.80 1.50 5 4 15 0.40 1.60 -6 -4 -15 1.10 1.50 -6 -4 -15 0.20 1.90 6 4 15 1.80 0.80 6 4 15 1.30 1.70 6 4 15 1.20 1.70 -7 -4 -15 6.80 1.70 -7 -4 -15 4.20 2.20 7 4 15 5.50 1.00 7 4 15 0.90 1.90 7 4 15 4.60 2.00 -2 5 15 7.30 2.00 1 -5 -15 -0.10 2.00 1 -5 -15 0.60 1.00 -1 5 15 1.10 1.70 0 -5 -15 18.50 2.30 0 -5 -15 17.50 1.40 0 5 15 18.90 2.10 -1 -5 -15 2.00 1.10 -1 -5 -15 3.60 1.90 1 5 15 3.40 1.60 -2 -5 -15 23.30 2.40 -2 -5 -15 21.30 1.60 2 5 15 29.50 2.20 -3 -5 -15 -0.30 1.70 -3 -5 -15 0.30 1.20 3 5 15 0.10 1.60 -4 -5 -15 6.60 1.30 -4 -5 -15 4.80 1.90 4 5 15 3.90 1.70 -5 -5 -15 2.50 1.90 -5 -5 -15 1.00 1.40 5 5 15 0.90 1.70 -6 -5 -15 -1.10 1.50 -6 -5 -15 -0.30 2.00 6 5 15 -0.70 0.80 6 5 15 -0.60 1.80 -7 -5 -15 27.50 2.70 -7 -5 -15 26.90 2.20 7 5 15 23.30 3.10 0 -6 -15 -1.30 2.60 0 6 15 0.30 1.70 -1 -6 -15 2.50 1.20 -1 -6 -15 4.40 2.20 1 6 15 4.10 1.70 -2 -6 -15 1.10 1.20 -2 -6 -15 0.60 2.00 2 6 15 0.40 1.60 -3 -6 -15 8.50 2.10 -3 -6 -15 9.00 1.40 3 6 15 7.50 1.90 -4 -6 -15 0.30 2.00 -4 -6 -15 1.50 1.40 4 6 15 1.20 1.80 -5 -6 -15 3.50 1.50 -5 -6 -15 5.60 2.20 5 6 15 3.40 1.90 -6 -6 -15 1.50 1.60 -6 -6 -15 -0.20 2.30 6 6 15 -0.50 2.70 -7 -6 -15 0.50 2.40 -7 -6 -15 -0.30 2.40 -3 -7 -15 0.00 2.40 -3 -7 -15 0.10 1.40 3 7 15 0.20 2.30 -4 -7 -15 12.70 1.70 -4 -7 -15 13.90 2.50 4 7 15 14.20 3.20 -5 -7 -15 5.00 1.60 -5 -7 -15 6.60 2.30 -6 -7 -15 4.00 1.80 -6 -7 -15 5.00 2.40 -1 1 -16 3.40 1.60 1 -1 16 0.80 2.50 -2 1 -16 -0.20 1.30 2 -1 16 -1.30 2.60 -3 1 -16 3.20 1.30 -4 1 -16 0.10 1.70 0 0 -16 -0.10 1.10 0 0 16 1.10 1.80 -1 0 -16 9.20 1.20 1 0 16 10.60 2.00 -2 0 -16 5.30 1.20 2 0 16 6.30 2.00 -3 0 -16 4.30 1.20 3 0 16 5.80 2.00 -4 0 -16 3.60 1.40 4 0 16 3.80 2.00 -5 0 -16 43.10 2.90 5 0 16 42.70 4.30 0 -1 -16 155.78 6.40 0 -1 -16 171.08 7.40 0 1 16 169.28 7.30 -1 -1 -16 80.99 3.70 -1 -1 -16 94.29 4.70 1 1 16 89.29 4.60 -2 -1 -16 29.70 2.60 -2 -1 -16 24.50 2.00 2 1 16 27.90 2.40 -3 -1 -16 2.00 1.90 -3 -1 -16 0.60 1.10 3 1 16 0.60 1.70 -4 -1 -16 12.40 2.20 -4 -1 -16 14.40 1.50 4 1 16 10.90 2.10 -5 -1 -16 15.40 1.70 -5 -1 -16 14.60 2.40 5 1 16 9.20 2.10 -6 -1 -16 3.60 2.30 0 -2 -16 12.40 2.20 0 2 16 14.40 2.20 -1 -2 -16 0.90 1.00 -1 -2 -16 0.70 1.80 1 2 16 1.70 1.60 -2 -2 -16 5.10 1.10 -2 -2 -16 5.10 1.90 2 2 16 6.10 1.70 -3 -2 -16 11.10 2.10 -3 -2 -16 10.10 1.30 3 2 16 6.90 1.90 3 2 16 8.40 1.80 -4 -2 -16 7.70 2.10 -4 -2 -16 5.00 1.30 4 2 16 6.00 1.90 4 2 16 8.40 1.80 -5 -2 -16 25.40 2.60 -5 -2 -16 29.90 2.50 5 2 16 27.90 2.40 5 2 16 30.70 2.70 -6 -2 -16 1.80 1.50 -6 -2 -16 0.10 2.20 6 2 16 1.80 2.00 6 2 16 2.00 1.90 0 3 16 10.10 1.90 -1 -3 -16 82.79 4.80 -1 -3 -16 89.19 3.70 1 3 16 75.09 4.30 1 3 16 81.79 4.60 -2 -3 -16 46.30 3.70 -2 -3 -16 47.50 2.70 2 3 16 45.60 3.40 2 3 16 53.49 3.40 -3 -3 -16 52.89 3.90 3 3 16 54.39 3.60 3 3 16 59.79 3.80 -4 -3 -16 53.09 3.80 4 3 16 46.50 3.60 4 3 16 45.20 3.60 -5 -3 -16 -0.20 2.00 5 3 16 -0.10 1.80 5 3 16 0.20 1.80 -6 -3 -16 21.20 2.60 6 3 16 21.10 2.50 6 3 16 24.20 2.40 0 4 16 28.90 2.50 1 4 16 6.80 1.80 -2 -4 -16 -0.40 1.30 -2 -4 -16 0.90 2.40 2 4 16 0.30 2.00 2 4 16 0.10 1.70 -3 -4 -16 0.50 1.30 -3 -4 -16 1.50 2.00 3 4 16 1.50 1.70 3 4 16 1.10 1.80 -4 -4 -16 4.10 2.10 -4 -4 -16 3.70 1.40 4 4 16 1.60 1.80 4 4 16 4.20 1.90 -5 -4 -16 83.79 4.90 -5 -4 -16 94.39 4.20 5 4 16 82.79 4.80 5 4 16 74.79 4.60 -6 -4 -16 26.50 3.10 -6 -4 -16 26.00 2.20 1 5 16 0.70 2.00 2 5 16 18.20 2.20 3 5 16 26.60 2.50 4 5 16 11.50 2.30 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 42838 _shelx_res_file ; TITL JTM1271_0m_a.res in P-1 JTM1271_0m_a.res created by SHELXL-2018/3 at 14:21:45 on 26-May-2020 REM Old TITL JTM1271_0m in P-1 REM SHELXT solution in P-1 REM R1 0.129, Rweak 0.004, Alpha 0.032, Orientation as input REM Formula found by SHELXT: C25 N3 O4 S CELL 0.71073 10.0643 10.3592 12.0685 83.296 80.770 75.638 ZERR 2.000 0.0006 0.0007 0.0008 0.001 0.001 0.001 LATT 1 SFAC C H N O S UNIT 50 56 4 10 2 TEMP -123 SIZE 0.265 0.288 0.346 L.S. 5 BOND $H LIST 4 FMAP 2 PLAN 5 CONF MPLA N1 C5 > C9 MPLA C10 > C15 EQIV $1 x+1, y, z HTAB O3 O1_$1 EQIV $2 x, y, z-1 EQIV $3 x-1, y, z HTAB C16 O2_$3 EQIV $4 -x+1, -y+1, -z HTAB C21 O2_$4 EQIV $5 -x+1, -y+1, -z+1 HTAB C22 O3_$5 EQIV $6 -x, -y+1, -z+1 HTAB C24 O4_$6 ACTA 57 WGHT 0.084800 0.038900 FVAR 0.52221 S1 5 0.401787 0.331937 0.671265 11.00000 0.03749 0.03615 = 0.01391 -0.00088 -0.00410 -0.00874 O1 4 -0.016015 0.268083 -0.002823 11.00000 0.01851 0.04176 = 0.01962 0.00517 -0.00832 -0.01002 O2 4 0.654540 0.311033 -0.036281 11.00000 0.03597 0.04108 = 0.02265 0.00178 0.00070 -0.01809 O3 4 0.766741 0.241786 0.185446 11.00000 0.01921 0.02710 = 0.02193 -0.00564 -0.00121 -0.00902 AFIX 148 H3 2 0.820188 0.252442 0.118965 11.00000 -1.50000 AFIX 0 O4 4 0.088971 0.460765 0.663884 11.00000 0.03371 0.06115 = 0.04256 0.01063 -0.00022 -0.02290 O5 4 0.137485 0.652638 0.581562 11.00000 0.03919 0.03330 = 0.03251 -0.00569 -0.00206 -0.00472 N1 3 0.350848 0.412306 0.462787 11.00000 0.02131 0.02539 = 0.01549 -0.00121 -0.00226 -0.00519 N2 3 0.671277 0.034689 0.606760 11.00000 0.04606 0.04437 = 0.03117 0.01168 -0.01275 -0.00210 C1 1 0.469536 0.297682 0.168842 11.00000 0.01580 0.01816 = 0.01417 0.00010 -0.00326 -0.00489 AFIX 13 H1 2 0.500590 0.379658 0.134272 11.00000 -1.20000 AFIX 0 C2 1 0.577059 0.175125 0.121197 11.00000 0.01627 0.01946 = 0.01680 -0.00273 -0.00169 -0.00502 AFIX 13 H2 2 0.531350 0.098468 0.129582 11.00000 -1.20000 AFIX 0 C3 1 0.704985 0.132620 0.183912 11.00000 0.01706 0.02042 = 0.02063 -0.00330 -0.00224 -0.00405 C4 1 0.654925 0.093434 0.306751 11.00000 0.02073 0.02170 = 0.02141 0.00204 -0.00377 -0.00062 AFIX 23 H4A 2 0.620266 0.011333 0.310543 11.00000 -1.20000 H4AB 2 0.734138 0.072924 0.350225 11.00000 -1.20000 AFIX 0 C5 1 0.542087 0.201481 0.359976 11.00000 0.01736 0.01926 = 0.01773 0.00128 -0.00370 -0.00608 C6 1 0.524671 0.209851 0.477293 11.00000 0.01882 0.02372 = 0.01714 0.00343 -0.00487 -0.00595 C7 1 0.426305 0.316584 0.524656 11.00000 0.02303 0.02539 = 0.01447 0.00076 -0.00292 -0.00913 C8 1 0.365700 0.405235 0.350831 11.00000 0.01582 0.02230 = 0.01539 -0.00122 -0.00230 -0.00530 C9 1 0.457244 0.298729 0.295988 11.00000 0.01542 0.02029 = 0.01527 -0.00023 -0.00298 -0.00637 C10 1 0.333049 0.301165 0.127147 11.00000 0.01685 0.02060 = 0.01507 -0.00176 -0.00322 -0.00311 C11 1 0.243749 0.224310 0.183783 11.00000 0.01945 0.02670 = 0.01563 0.00328 -0.00496 -0.00600 AFIX 43 H11 2 0.263234 0.176107 0.253526 11.00000 -1.20000 AFIX 0 C12 1 0.126707 0.217051 0.139899 11.00000 0.01825 0.03141 = 0.01927 0.00476 -0.00381 -0.00989 AFIX 43 H12 2 0.065702 0.165748 0.180301 11.00000 -1.20000 AFIX 0 C13 1 0.098817 0.285149 0.036462 11.00000 0.01516 0.02708 = 0.01747 -0.00203 -0.00400 -0.00303 C14 1 0.185260 0.363966 -0.020168 11.00000 0.02157 0.02914 = 0.01571 0.00306 -0.00544 -0.00449 AFIX 43 H14 2 0.165733 0.412138 -0.089914 11.00000 -1.20000 AFIX 0 C15 1 0.301087 0.371981 0.026046 11.00000 0.02179 0.02502 = 0.01748 0.00343 -0.00356 -0.00860 AFIX 43 H15 2 0.359409 0.427055 -0.012431 11.00000 -1.20000 AFIX 0 C16 1 -0.033462 0.320735 -0.116354 11.00000 0.02223 0.03869 = 0.01966 0.00198 -0.00953 -0.00576 AFIX 137 H16A 2 0.052176 0.288044 -0.166573 11.00000 -1.50000 H16B 2 -0.054905 0.418620 -0.120457 11.00000 -1.50000 H16C 2 -0.109566 0.291484 -0.139534 11.00000 -1.50000 AFIX 0 C17 1 0.618276 0.208254 -0.004199 11.00000 0.01892 0.03080 = 0.01818 -0.00403 -0.00157 -0.00502 C18 1 0.609485 0.113573 -0.085826 11.00000 0.05710 0.04227 = 0.02420 -0.01213 -0.00587 -0.01152 AFIX 137 H18A 2 0.654485 0.138974 -0.160555 11.00000 -1.50000 H18B 2 0.512060 0.117187 -0.089559 11.00000 -1.50000 H18C 2 0.656149 0.022519 -0.060849 11.00000 -1.50000 AFIX 0 C19 1 0.811817 0.014295 0.133122 11.00000 0.02292 0.02680 = 0.03095 -0.00848 -0.00234 0.00213 AFIX 137 H19A 2 0.849094 0.041750 0.056329 11.00000 -1.50000 H19B 2 0.767456 -0.059489 0.131300 11.00000 -1.50000 H19C 2 0.887278 -0.015108 0.179227 11.00000 -1.50000 AFIX 0 C20 1 0.608283 0.112206 0.547942 11.00000 0.02825 0.02924 = 0.01915 0.00433 -0.00425 -0.00727 C21 1 0.278534 0.522046 0.290461 11.00000 0.02379 0.02432 = 0.01936 -0.00114 -0.00395 0.00109 AFIX 137 H21A 2 0.327912 0.540938 0.215809 11.00000 -1.50000 H21B 2 0.259623 0.600477 0.333793 11.00000 -1.50000 H21C 2 0.190956 0.501257 0.282226 11.00000 -1.50000 AFIX 0 C22 1 0.311428 0.504886 0.670677 11.00000 0.03350 0.03437 = 0.02091 -0.00813 -0.00051 -0.01265 AFIX 23 H22A 2 0.305095 0.534976 0.746654 11.00000 -1.20000 H22B 2 0.366449 0.558138 0.617296 11.00000 -1.20000 AFIX 0 C23 1 0.167435 0.533628 0.638584 11.00000 0.03154 0.03874 = 0.01969 -0.00590 0.00454 -0.00994 C24 1 0.001831 0.688906 0.543481 11.00000 0.03826 0.05547 = 0.04486 -0.00310 -0.00262 0.00217 AFIX 23 H24A 2 -0.072036 0.696185 0.608938 11.00000 -1.20000 H24B 2 -0.007797 0.619864 0.497063 11.00000 -1.20000 AFIX 0 C25 1 -0.009872 0.819743 0.475683 11.00000 0.07507 0.04977 = 0.13866 0.02277 -0.02809 0.01123 AFIX 137 H25A 2 0.062343 0.810824 0.410224 11.00000 -1.50000 H25B 2 0.001445 0.886882 0.522048 11.00000 -1.50000 H25C 2 -0.101112 0.847711 0.450117 11.00000 -1.50000 AFIX 0 HKLF 4 REM JTM1271_0m_a.res in P-1 REM wR2 = 0.132701, GooF = S = 1.10734, Restrained GooF = 1.10734 for all data REM R1 = 0.044850 for 5177 Fo > 4sig(Fo) and 0.055818 for all 6509 data REM 305 parameters refined using 0 restraints END WGHT 0.0848 0.0389 REM Highest difference peak 0.713, deepest hole -0.216, 1-sigma level 0.070 Q1 1 0.2403 0.5163 0.6545 11.00000 0.05 0.43 Q2 1 0.5305 0.2084 0.4278 11.00000 0.05 0.42 Q3 1 0.1199 0.2492 0.0863 11.00000 0.05 0.40 Q4 1 0.3549 0.4216 0.6710 11.00000 0.05 0.39 Q5 1 0.4737 0.2410 0.4977 11.00000 0.05 0.39 ; _shelx_res_checksum 7794 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 S S1 0.40179(4) 0.33194(3) 0.67126(2) 0.02919(11) Uani d 1 . . O O1 -0.01601(8) 0.26808(9) -0.00282(7) 0.0261(2) Uani d 1 . . O O2 0.65454(10) 0.31103(10) -0.03628(7) 0.0325(2) Uani d 1 . . O O3 0.76674(8) 0.24179(8) 0.18545(7) 0.02199(18) Uani d 1 . . H H3 0.8202(16) 0.2524(10) 0.1190(13) 0.033 Uiso calc 1 . . O O4 0.08897(11) 0.46076(12) 0.66388(9) 0.0455(3) Uani d 1 . . O O5 0.13749(11) 0.65264(10) 0.58156(8) 0.0357(2) Uani d 1 . . N N1 0.35085(10) 0.41231(10) 0.46279(8) 0.0208(2) Uani d 1 . . N N2 0.67128(14) 0.03469(14) 0.60676(11) 0.0424(3) Uani d 1 . . C C1 0.46954(11) 0.29768(11) 0.16884(9) 0.0159(2) Uani d 1 . . H H1 0.500590 0.379658 0.134272 0.019 Uiso calc 1 . . C C2 0.57706(11) 0.17513(11) 0.12120(9) 0.0173(2) Uani d 1 . . H H2 0.531350 0.098468 0.129582 0.021 Uiso calc 1 . . C C3 0.70498(11) 0.13262(11) 0.18391(9) 0.0193(2) Uani d 1 . . C C4 0.65493(12) 0.09343(12) 0.30675(10) 0.0223(2) Uani d 1 . . H H4A 0.620266 0.011333 0.310543 0.027 Uiso calc 1 . . H H4B 0.734138 0.072924 0.350225 0.027 Uiso calc 1 . . C C5 0.54209(11) 0.20148(11) 0.35998(9) 0.0179(2) Uani d 1 . . C C6 0.52467(11) 0.20985(12) 0.47729(9) 0.0199(2) Uani d 1 . . C C7 0.42631(12) 0.31658(12) 0.52466(9) 0.0205(2) Uani d 1 . . C C8 0.36570(11) 0.40524(11) 0.35083(9) 0.0177(2) Uani d 1 . . C C9 0.45724(11) 0.29873(11) 0.29599(9) 0.0166(2) Uani d 1 . . C C10 0.33305(11) 0.30117(11) 0.12715(9) 0.0176(2) Uani d 1 . . C C11 0.24375(12) 0.22431(12) 0.18378(9) 0.0206(2) Uani d 1 . . H H11 0.263234 0.176107 0.253526 0.025 Uiso calc 1 . . C C12 0.12671(12) 0.21705(12) 0.13990(10) 0.0227(2) Uani d 1 . . H H12 0.065702 0.165748 0.180301 0.027 Uiso calc 1 . . C C13 0.09882(11) 0.28515(12) 0.03646(9) 0.0200(2) Uani d 1 . . C C14 0.18526(12) 0.36397(12) -0.02017(9) 0.0225(2) Uani d 1 . . H H14 0.165733 0.412138 -0.089914 0.027 Uiso calc 1 . . C C15 0.30109(12) 0.37198(12) 0.02605(9) 0.0212(2) Uani d 1 . . H H15 0.359409 0.427055 -0.012431 0.025 Uiso calc 1 . . C C16 -0.03346(13) 0.32073(14) -0.11635(10) 0.0267(3) Uani d 1 . . H H16A 0.052176 0.288044 -0.166573 0.040 Uiso calc 1 . . H H16B -0.054905 0.418620 -0.120457 0.040 Uiso calc 1 . . H H16C -0.109566 0.291484 -0.139534 0.040 Uiso calc 1 . . C C17 0.61828(12) 0.20825(12) -0.00420(10) 0.0227(2) Uani d 1 . . C C18 0.60948(18) 0.11357(16) -0.08583(12) 0.0404(4) Uani d 1 . . H H18A 0.654485 0.138974 -0.160555 0.061 Uiso calc 1 . . H H18B 0.512060 0.117187 -0.089559 0.061 Uiso calc 1 . . H H18C 0.656149 0.022519 -0.060849 0.061 Uiso calc 1 . . C C19 0.81182(13) 0.01430(13) 0.13312(11) 0.0280(3) Uani d 1 . . H H19A 0.849094 0.041750 0.056329 0.042 Uiso calc 1 . . H H19B 0.767456 -0.059489 0.131300 0.042 Uiso calc 1 . . H H19C 0.887278 -0.015108 0.179227 0.042 Uiso calc 1 . . C C20 0.60828(13) 0.11221(13) 0.54794(10) 0.0258(3) Uani d 1 . . C C21 0.27853(12) 0.52205(12) 0.29046(10) 0.0236(2) Uani d 1 . . H H21A 0.327912 0.540938 0.215809 0.035 Uiso calc 1 . . H H21B 0.259623 0.600477 0.333793 0.035 Uiso calc 1 . . H H21C 0.190956 0.501257 0.282226 0.035 Uiso calc 1 . . C C22 0.31143(14) 0.50489(13) 0.67068(10) 0.0286(3) Uani d 1 . . H H22A 0.305095 0.534976 0.746654 0.034 Uiso calc 1 . . H H22B 0.366449 0.558138 0.617296 0.034 Uiso calc 1 . . C C23 0.16744(14) 0.53363(14) 0.63858(10) 0.0303(3) Uani d 1 . . C C24 0.00183(17) 0.68891(18) 0.54348(14) 0.0490(4) Uani d 1 . . H H24A -0.072036 0.696185 0.608938 0.059 Uiso calc 1 . . H H24B -0.007797 0.619864 0.497063 0.059 Uiso calc 1 . . C C25 -0.0099(3) 0.8197(2) 0.4757(3) 0.0934(9) Uani d 1 . . H H25A 0.062343 0.810824 0.410224 0.140 Uiso calc 1 . . H H25B 0.001445 0.886882 0.522048 0.140 Uiso calc 1 . . H H25C -0.101112 0.847711 0.450117 0.140 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 S1 0.0375(2) 0.03615(19) 0.01391(15) -0.00874(14) -0.00410(13) -0.00088(12) O1 0.0185(4) 0.0418(5) 0.0196(4) -0.0100(4) -0.0083(3) 0.0052(4) O2 0.0360(5) 0.0411(6) 0.0226(5) -0.0181(4) 0.0007(4) 0.0018(4) O3 0.0192(4) 0.0271(4) 0.0219(4) -0.0090(3) -0.0012(3) -0.0056(3) O4 0.0337(6) 0.0612(7) 0.0426(6) -0.0229(5) -0.0002(5) 0.0106(5) O5 0.0392(5) 0.0333(5) 0.0325(5) -0.0047(4) -0.0021(4) -0.0057(4) N1 0.0213(5) 0.0254(5) 0.0155(4) -0.0052(4) -0.0023(4) -0.0012(4) N2 0.0461(7) 0.0444(7) 0.0312(6) -0.0021(6) -0.0128(6) 0.0117(5) C1 0.0158(5) 0.0182(5) 0.0142(5) -0.0049(4) -0.0033(4) 0.0001(4) C2 0.0163(5) 0.0195(5) 0.0168(5) -0.0050(4) -0.0017(4) -0.0027(4) C3 0.0171(5) 0.0204(5) 0.0206(5) -0.0041(4) -0.0022(4) -0.0033(4) C4 0.0207(5) 0.0217(6) 0.0214(6) -0.0006(4) -0.0038(4) 0.0020(4) C5 0.0174(5) 0.0193(5) 0.0177(5) -0.0061(4) -0.0037(4) 0.0013(4) C6 0.0188(5) 0.0237(6) 0.0171(5) -0.0059(4) -0.0049(4) 0.0034(4) C7 0.0230(5) 0.0254(6) 0.0145(5) -0.0091(5) -0.0029(4) 0.0008(4) C8 0.0158(5) 0.0223(5) 0.0154(5) -0.0053(4) -0.0023(4) -0.0012(4) C9 0.0154(5) 0.0203(5) 0.0153(5) -0.0064(4) -0.0030(4) -0.0002(4) C10 0.0168(5) 0.0206(5) 0.0151(5) -0.0031(4) -0.0032(4) -0.0018(4) C11 0.0194(5) 0.0267(6) 0.0156(5) -0.0060(4) -0.0050(4) 0.0033(4) C12 0.0183(5) 0.0314(6) 0.0193(5) -0.0099(5) -0.0038(4) 0.0048(5) C13 0.0152(5) 0.0271(6) 0.0175(5) -0.0030(4) -0.0040(4) -0.0020(4) C14 0.0216(5) 0.0291(6) 0.0157(5) -0.0045(5) -0.0054(4) 0.0031(4) C15 0.0218(5) 0.0250(6) 0.0175(5) -0.0086(4) -0.0036(4) 0.0034(4) C16 0.0222(6) 0.0387(7) 0.0197(6) -0.0058(5) -0.0095(5) 0.0020(5) C17 0.0189(5) 0.0308(6) 0.0182(5) -0.0050(5) -0.0016(4) -0.0040(5) C18 0.0571(10) 0.0423(8) 0.0242(7) -0.0115(7) -0.0059(6) -0.0121(6) C19 0.0229(6) 0.0268(6) 0.0309(7) 0.0021(5) -0.0023(5) -0.0085(5) C20 0.0283(6) 0.0292(6) 0.0191(6) -0.0073(5) -0.0042(5) 0.0043(5) C21 0.0238(6) 0.0243(6) 0.0194(5) 0.0011(5) -0.0040(5) -0.0011(4) C22 0.0335(7) 0.0344(7) 0.0209(6) -0.0127(5) -0.0005(5) -0.0081(5) C23 0.0315(7) 0.0387(7) 0.0197(6) -0.0099(6) 0.0045(5) -0.0059(5) C24 0.0383(8) 0.0555(10) 0.0449(9) 0.0022(7) -0.0026(7) -0.0031(8) C25 0.0751(16) 0.0498(12) 0.139(3) 0.0112(11) -0.0281(16) 0.0228(14) 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' N N 0.0061 0.0033 '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' S S 0.1246 0.1234 '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 C7 S1 C22 . . 98.39(6) ? C13 O1 C16 . . 116.26(9) ? C3 O3 H3 . . 109.5 ? C23 O5 C24 . . 115.10(12) ? C7 N1 C8 . . 119.27(10) ? C9 C1 C10 . . 113.57(9) ? C9 C1 C2 . . 113.46(9) ? C10 C1 C2 . . 106.92(8) ? C9 C1 H1 . . 107.5 ? C10 C1 H1 . . 107.5 ? C2 C1 H1 . . 107.5 ? C17 C2 C3 . . 111.24(9) ? C17 C2 C1 . . 108.37(9) ? C3 C2 C1 . . 112.73(9) ? C17 C2 H2 . . 108.1 ? C3 C2 H2 . . 108.1 ? C1 C2 H2 . . 108.1 ? O3 C3 C4 . . 106.22(9) ? O3 C3 C19 . . 110.37(9) ? C4 C3 C19 . . 109.61(10) ? O3 C3 C2 . . 111.05(9) ? C4 C3 C2 . . 107.54(9) ? C19 C3 C2 . . 111.84(9) ? C5 C4 C3 . . 112.68(9) ? C5 C4 H4A . . 109.1 ? C3 C4 H4A . . 109.1 ? C5 C4 H4B . . 109.1 ? C3 C4 H4B . . 109.1 ? H4A C4 H4B . . 107.8 ? C9 C5 C6 . . 118.33(10) ? C9 C5 C4 . . 121.92(10) ? C6 C5 C4 . . 119.67(10) ? C7 C6 C5 . . 119.09(10) ? C7 C6 C20 . . 119.89(10) ? C5 C6 C20 . . 121.00(11) ? N1 C7 C6 . . 122.29(10) ? N1 C7 S1 . . 116.98(9) ? C6 C7 S1 . . 120.69(9) ? N1 C8 C9 . . 122.66(10) ? N1 C8 C21 . . 113.87(10) ? C9 C8 C21 . . 123.45(10) ? C5 C9 C8 . . 118.17(10) ? C5 C9 C1 . . 121.80(10) ? C8 C9 C1 . . 119.86(9) ? C15 C10 C11 . . 118.27(10) ? C15 C10 C1 . . 120.46(10) ? C11 C10 C1 . . 121.02(9) ? C12 C11 C10 . . 121.02(10) ? C12 C11 H11 . . 119.5 ? C10 C11 H11 . . 119.5 ? C11 C12 C13 . . 119.91(10) ? C11 C12 H12 . . 120.0 ? C13 C12 H12 . . 120.0 ? O1 C13 C14 . . 124.12(10) ? O1 C13 C12 . . 116.04(10) ? C14 C13 C12 . . 119.84(10) ? C13 C14 C15 . . 119.48(10) ? C13 C14 H14 . . 120.3 ? C15 C14 H14 . . 120.3 ? C10 C15 C14 . . 121.43(11) ? C10 C15 H15 . . 119.3 ? C14 C15 H15 . . 119.3 ? O1 C16 H16A . . 109.5 ? O1 C16 H16B . . 109.5 ? H16A C16 H16B . . 109.5 ? O1 C16 H16C . . 109.5 ? H16A C16 H16C . . 109.5 ? H16B C16 H16C . . 109.5 ? O2 C17 C18 . . 121.16(12) ? O2 C17 C2 . . 120.04(11) ? C18 C17 C2 . . 118.78(11) ? C17 C18 H18A . . 109.5 ? C17 C18 H18B . . 109.5 ? H18A C18 H18B . . 109.5 ? C17 C18 H18C . . 109.5 ? H18A C18 H18C . . 109.5 ? H18B C18 H18C . . 109.5 ? C3 C19 H19A . . 109.5 ? C3 C19 H19B . . 109.5 ? H19A C19 H19B . . 109.5 ? C3 C19 H19C . . 109.5 ? H19A C19 H19C . . 109.5 ? H19B C19 H19C . . 109.5 ? N2 C20 C6 . . 177.83(14) ? C8 C21 H21A . . 109.5 ? C8 C21 H21B . . 109.5 ? H21A C21 H21B . . 109.5 ? C8 C21 H21C . . 109.5 ? H21A C21 H21C . . 109.5 ? H21B C21 H21C . . 109.5 ? C23 C22 S1 . . 114.39(9) ? C23 C22 H22A . . 108.7 ? S1 C22 H22A . . 108.7 ? C23 C22 H22B . . 108.7 ? S1 C22 H22B . . 108.7 ? H22A C22 H22B . . 107.6 ? O4 C23 O5 . . 124.65(13) ? O4 C23 C22 . . 124.79(13) ? O5 C23 C22 . . 110.53(11) ? O5 C24 C25 . . 107.60(17) ? O5 C24 H24A . . 110.2 ? C25 C24 H24A . . 110.2 ? O5 C24 H24B . . 110.2 ? C25 C24 H24B . . 110.2 ? H24A C24 H24B . . 108.5 ? C24 C25 H25A . . 109.5 ? C24 C25 H25B . . 109.5 ? H25A C25 H25B . . 109.5 ? C24 C25 H25C . . 109.5 ? H25A C25 H25C . . 109.5 ? H25B C25 H25C . . 109.5 ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag S1 C7 . 1.7672(11) ? S1 C22 . 1.7966(14) ? O1 C13 . 1.3742(14) ? O1 C16 . 1.4355(14) ? O2 C17 . 1.2116(15) ? O3 C3 . 1.4223(14) ? O3 H3 . 0.903(17) ? O4 C23 . 1.2046(17) ? O5 C23 . 1.3298(17) ? O5 C24 . 1.457(2) ? N1 C7 . 1.3240(15) ? N1 C8 . 1.3439(14) ? N2 C20 . 1.1443(17) ? C1 C9 . 1.5206(14) ? C1 C10 . 1.5278(15) ? C1 C2 . 1.5501(15) ? C1 H1 . 1.0000 ? C2 C17 . 1.5258(15) ? C2 C3 . 1.5421(15) ? C2 H2 . 1.0000 ? C3 C4 . 1.5290(16) ? C3 C19 . 1.5311(15) ? C4 C5 . 1.5028(16) ? C4 H4A . 0.9900 ? C4 H4B . 0.9900 ? C5 C9 . 1.3941(15) ? C5 C6 . 1.4087(15) ? C6 C7 . 1.3972(16) ? C6 C20 . 1.4369(16) ? C8 C9 . 1.4053(15) ? C8 C21 . 1.4957(15) ? C10 C15 . 1.3893(15) ? C10 C11 . 1.3927(15) ? C11 C12 . 1.3882(16) ? C11 H11 . 0.9500 ? C12 C13 . 1.3940(15) ? C12 H12 . 0.9500 ? C13 C14 . 1.3863(16) ? C14 C15 . 1.3944(16) ? C14 H14 . 0.9500 ? C15 H15 . 0.9500 ? C16 H16A . 0.9800 ? C16 H16B . 0.9800 ? C16 H16C . 0.9800 ? C17 C18 . 1.4956(18) ? C18 H18A . 0.9800 ? C18 H18B . 0.9800 ? C18 H18C . 0.9800 ? C19 H19A . 0.9800 ? C19 H19B . 0.9800 ? C19 H19C . 0.9800 ? C21 H21A . 0.9800 ? C21 H21B . 0.9800 ? C21 H21C . 0.9800 ? C22 C23 . 1.5093(19) ? C22 H22A . 0.9900 ? C22 H22B . 0.9900 ? C24 C25 . 1.488(3) ? C24 H24A . 0.9900 ? C24 H24B . 0.9900 ? C25 H25A . 0.9800 ? C25 H25B . 0.9800 ? C25 H25C . 0.9800 ? 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 O3 H3 O1 1_655 0.903(16) 2.051(16) 2.9283(12) 163.8(15) yes C16 H16C O2 1_455 0.98 2.47 3.1566(15) 127 yes C21 H21A O2 2_665 0.98 2.51 3.3956(15) 150 yes C22 H22A O3 2_666 0.99 2.44 3.1815(15) 131 yes C22 H22B Cg1 2_666 0.99 2.58 3.4559(15) 147 y C24 H24B O4 2_566 0.99 2.52 3.442(2) 154 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 C9 C1 C2 C17 . . . . -159.86(9) ? C10 C1 C2 C17 . . . . 74.15(10) ? C9 C1 C2 C3 . . . . -36.30(12) ? C10 C1 C2 C3 . . . . -162.29(9) ? C17 C2 C3 O3 . . . . 67.55(12) ? C1 C2 C3 O3 . . . . -54.40(12) ? C17 C2 C3 C4 . . . . -176.63(9) ? C1 C2 C3 C4 . . . . 61.42(12) ? C17 C2 C3 C19 . . . . -56.24(13) ? C1 C2 C3 C19 . . . . -178.19(9) ? O3 C3 C4 C5 . . . . 64.88(12) ? C19 C3 C4 C5 . . . . -175.88(10) ? C2 C3 C4 C5 . . . . -54.09(12) ? C3 C4 C5 C9 . . . . 23.77(15) ? C3 C4 C5 C6 . . . . -153.08(10) ? C9 C5 C6 C7 . . . . -1.73(16) ? C4 C5 C6 C7 . . . . 175.24(10) ? C9 C5 C6 C20 . . . . 179.59(11) ? C4 C5 C6 C20 . . . . -3.44(17) ? C8 N1 C7 C6 . . . . 2.08(18) ? C8 N1 C7 S1 . . . . 179.98(8) ? C5 C6 C7 N1 . . . . -1.67(18) ? C20 C6 C7 N1 . . . . 177.03(11) ? C5 C6 C7 S1 . . . . -179.50(8) ? C20 C6 C7 S1 . . . . -0.80(16) ? C22 S1 C7 N1 . . . . -15.41(11) ? C22 S1 C7 C6 . . . . 162.54(10) ? C7 N1 C8 C9 . . . . 0.94(17) ? C7 N1 C8 C21 . . . . -177.79(10) ? C6 C5 C9 C8 . . . . 4.47(16) ? C4 C5 C9 C8 . . . . -172.42(10) ? C6 C5 C9 C1 . . . . 179.69(10) ? C4 C5 C9 C1 . . . . 2.79(16) ? N1 C8 C9 C5 . . . . -4.26(16) ? C21 C8 C9 C5 . . . . 174.35(10) ? N1 C8 C9 C1 . . . . -179.57(10) ? C21 C8 C9 C1 . . . . -0.96(16) ? C10 C1 C9 C5 . . . . 125.98(11) ? C2 C1 C9 C5 . . . . 3.61(14) ? C10 C1 C9 C8 . . . . -58.88(13) ? C2 C1 C9 C8 . . . . 178.74(9) ? C9 C1 C10 C15 . . . . 143.67(11) ? C2 C1 C10 C15 . . . . -90.40(12) ? C9 C1 C10 C11 . . . . -42.15(14) ? C2 C1 C10 C11 . . . . 83.77(12) ? C15 C10 C11 C12 . . . . 0.81(17) ? C1 C10 C11 C12 . . . . -173.49(10) ? C10 C11 C12 C13 . . . . 1.36(18) ? C16 O1 C13 C14 . . . . 9.11(16) ? C16 O1 C13 C12 . . . . -170.76(10) ? C11 C12 C13 O1 . . . . 177.43(10) ? C11 C12 C13 C14 . . . . -2.44(18) ? O1 C13 C14 C15 . . . . -178.52(11) ? C12 C13 C14 C15 . . . . 1.34(18) ? C11 C10 C15 C14 . . . . -1.94(17) ? C1 C10 C15 C14 . . . . 172.40(10) ? C13 C14 C15 C10 . . . . 0.87(18) ? C3 C2 C17 O2 . . . . -73.61(14) ? C1 C2 C17 O2 . . . . 50.84(14) ? C3 C2 C17 C18 . . . . 107.90(13) ? C1 C2 C17 C18 . . . . -127.65(12) ? C7 S1 C22 C23 . . . . 69.08(10) ? C24 O5 C23 O4 . . . . -3.71(19) ? C24 O5 C23 C22 . . . . 178.31(11) ? S1 C22 C23 O4 . . . . 36.21(17) ? S1 C22 C23 O5 . . . . -145.80(9) ? C23 O5 C24 C25 . . . . -176.43(17) ? _cod_database_fobs_code 2244019