#------------------------------------------------------------------------------ #$Date: 2015-11-29 04:22:43 +0200 (Sun, 29 Nov 2015) $ #$Revision: 170605 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/24/13/2241371.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_2241371 loop_ _publ_author_name 'Sebbar, N. K.' 'Ellouz, M.' 'Essassi, E. M.' 'Ouzidan, Y.' 'Mague, J. T.' _publ_section_title ; Crystal structure of 4-benzyl-2H-benzo[b][1,4]thiazin-3(4H)-one ; _journal_coeditor_code HB7545 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o999 _journal_paper_doi 10.1107/S2056989015022276 _journal_volume 71 _journal_year 2015 _chemical_formula_iupac 'C15 H13 N O S' _chemical_formula_moiety 'C15 H13 N O S' _chemical_formula_sum 'C15 H13 N O S' _chemical_formula_weight 255.32 _chemical_name_systematic ; 4-Benzyl-2H-benzo[b][1,4]thiazin-3(4H)-one ; _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2ybc' _space_group_name_H-M_alt 'P 1 21/c 1' _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-2014/7 _cell_angle_alpha 90 _cell_angle_beta 93.1280(10) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 10.8711(7) _cell_length_b 5.3815(3) _cell_length_c 21.1997(13) _cell_measurement_reflns_used 9273 _cell_measurement_temperature 150.(2) _cell_measurement_theta_max 29.0 _cell_measurement_theta_min 2.6 _cell_volume 1238.39(13) _computing_cell_refinement ; SAINT (Bruker, 2015) ; _computing_data_collection ; APEX2 (Bruker, 2015) ; _computing_data_reduction ; SAINT (Bruker, 2015) ; _computing_molecular_graphics ; DIAMOND (Brandenburg & Putz, 2012) ; _computing_publication_material ; SHELXTL (Sheldrick, 2015b) ; _computing_structure_refinement ; SHELXL2014 (Sheldrick, 2015b) ; _computing_structure_solution ; SHELXT (Sheldrick, 2015a) ; _diffrn_ambient_temperature 150(2) _diffrn_detector_area_resol_mean 8.3333 _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.996 _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 0.0336 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_k_max 7 _diffrn_reflns_limit_k_min -7 _diffrn_reflns_limit_l_max 28 _diffrn_reflns_limit_l_min -28 _diffrn_reflns_number 22588 _diffrn_reflns_theta_full 29.000 _diffrn_reflns_theta_max 29.094 _diffrn_reflns_theta_min 1.876 _exptl_absorpt_coefficient_mu 0.247 _exptl_absorpt_correction_T_max 0.96 _exptl_absorpt_correction_T_min 0.88 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; (SADABS; Bruker, 2015) ; _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.369 _exptl_crystal_density_method 'not measured' _exptl_crystal_description block _exptl_crystal_F_000 536 _exptl_crystal_size_max 0.310 _exptl_crystal_size_mid 0.186 _exptl_crystal_size_min 0.154 _refine_diff_density_max 0.431 _refine_diff_density_min -0.188 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.060 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 163 _refine_ls_number_reflns 3318 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.060 _refine_ls_R_factor_all 0.0453 _refine_ls_R_factor_gt 0.0375 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0711P)^2^+0.0734P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1034 _refine_ls_wR_factor_ref 0.1069 _reflns_number_gt 2731 _reflns_number_total 3318 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file hb7545sup1.cif _cod_data_source_block I _cod_database_code 2241371 _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 0.927 _shelx_estimated_absorpt_t_max 0.963 _shelx_hkl_file ; 1 0 0 434.76 17.40 1 0 0 433.26 17.20 -1 0 0 451.45 17.30 -1 0 0 434.36 17.30 2 0 0 180.98 7.90 2 0 0 193.58 7.60 -2 0 0 191.68 7.80 -2 0 0 187.98 7.80 -3 0 0 30.10 2.10 3 0 0 31.20 2.20 -3 0 0 27.90 1.90 3 0 0 29.70 1.70 4 0 0 675.23 28.00 4 0 0 691.73 27.40 -4 0 0 710.03 27.60 -4 0 0 685.03 27.80 -5 0 0 25.60 2.80 -5 0 0 25.60 2.30 5 0 0 34.40 2.00 5 0 0 23.30 2.80 6 0 0 1486.45 58.49 -6 0 0 1496.55 58.19 6 0 0 1395.86 57.49 -6 0 0 1450.75 57.79 -6 0 0 1463.25 58.19 -7 0 0 195.68 9.40 -7 0 0 225.98 10.00 7 0 0 217.38 9.20 7 0 0 213.28 10.50 8 0 0 88.39 4.70 8 0 0 81.69 6.50 -8 0 0 84.09 4.90 -8 0 0 92.29 5.60 9 0 0 545.65 22.30 -9 0 0 517.65 22.50 9 0 0 558.24 24.10 -9 0 0 552.94 23.30 -10 0 0 789.32 33.00 -10 0 0 809.82 33.80 10 0 0 801.52 34.80 10 0 0 832.12 32.90 11 0 0 333.57 15.10 -11 0 0 334.47 16.30 11 0 0 350.56 17.40 -11 0 0 352.16 15.20 12 0 0 162.88 11.50 -12 0 0 159.18 10.70 -12 0 0 162.38 8.50 12 0 0 157.18 8.60 13 0 0 338.67 18.70 13 0 0 345.87 15.60 -13 0 0 333.37 15.20 -13 0 0 336.57 17.20 14 0 0 19.20 4.80 -14 0 0 15.30 6.80 -14 0 0 17.30 3.80 14 0 0 19.70 9.00 0 -1 0 -1.60 0.70 0 -1 0 -1.90 0.50 0 1 0 -2.10 0.60 0 1 0 -1.90 0.70 0 1 0 -2.00 0.70 -1 -1 0 211.78 9.00 -1 -1 0 216.28 8.80 1 -1 0 232.18 8.80 -1 -1 0 229.68 8.80 1 1 0 205.78 9.00 1 1 0 220.48 8.90 -1 1 0 213.58 8.90 -1 1 0 208.08 9.00 1 1 0 220.38 8.80 1 1 0 209.38 9.00 -1 1 0 219.18 8.90 2 -1 0 1.40 0.60 -2 -1 0 1.80 0.70 -2 -1 0 2.90 0.90 2 -1 0 2.10 0.90 -2 -1 0 4.80 1.00 2 1 0 1.70 1.00 -2 1 0 2.20 0.80 -2 1 0 3.20 1.00 2 1 0 3.70 1.10 2 1 0 1.30 0.70 2 1 0 2.00 1.00 -2 1 0 2.30 0.80 -3 -1 0 306.47 12.50 -3 -1 0 294.57 12.70 -3 -1 0 312.57 12.70 3 -1 0 294.77 12.70 3 -1 0 301.57 12.40 3 1 0 310.77 12.60 -3 1 0 321.77 12.40 -3 1 0 307.97 12.80 3 1 0 313.07 12.90 -3 1 0 311.37 12.60 3 1 0 299.77 12.80 3 1 0 307.67 12.40 4 -1 0 1109.59 45.10 4 -1 0 1105.99 44.60 -4 -1 0 1122.99 44.90 -4 -1 0 1123.99 45.00 -4 1 0 1089.29 44.80 4 1 0 1136.49 44.70 4 1 0 1141.29 44.60 4 1 0 1193.78 45.20 4 1 0 1129.79 45.20 -4 1 0 1113.09 45.10 -4 1 0 1169.58 44.50 -5 -1 0 244.28 11.00 -5 -1 0 252.07 11.00 5 -1 0 253.07 11.40 5 -1 0 246.58 10.50 5 1 0 255.07 10.60 -5 1 0 249.08 10.80 -5 1 0 250.87 11.20 5 1 0 256.07 11.40 5 1 0 244.68 10.60 -5 1 0 272.77 11.00 5 1 0 249.28 11.50 -5 1 0 272.87 10.30 -6 -1 0 5.70 1.70 6 -1 0 5.90 2.30 6 -1 0 11.90 1.50 -6 -1 0 11.20 2.10 6 1 0 11.90 2.70 6 1 0 8.80 2.40 -6 1 0 12.90 2.20 6 1 0 9.70 1.50 6 1 0 11.40 1.60 -6 1 0 7.70 2.20 -6 1 0 9.80 1.70 -7 -1 0 326.17 14.10 7 -1 0 313.57 14.70 -7 -1 0 310.67 13.90 7 -1 0 319.47 13.50 -7 1 0 319.97 13.70 7 1 0 318.27 14.70 7 1 0 329.77 13.50 -7 1 0 352.26 14.50 -8 -1 0 214.88 9.70 -8 -1 0 212.08 10.10 8 -1 0 191.38 10.40 8 -1 0 204.08 9.10 -8 1 0 203.68 9.30 8 1 0 214.98 10.80 8 1 0 195.88 9.10 -8 1 0 207.98 10.20 -9 -1 0 203.48 10.20 9 -1 0 212.18 9.80 -9 -1 0 218.38 10.80 9 -1 0 219.68 11.80 -9 1 0 224.08 11.10 9 1 0 224.88 9.90 -9 1 0 221.48 10.00 9 1 0 217.18 11.60 -10 -1 0 -0.30 2.30 10 -1 0 1.20 2.10 10 -1 0 3.20 4.50 -10 -1 0 3.30 3.80 10 1 0 0.20 3.90 -10 1 0 1.50 3.50 10 1 0 0.40 2.30 -10 1 0 0.90 2.10 -11 -1 0 0.90 4.30 11 -1 0 1.30 2.50 11 -1 0 -4.30 4.50 -11 -1 0 0.80 2.60 11 1 0 1.90 2.80 -11 1 0 1.10 4.10 11 1 0 1.20 4.70 -11 1 0 -0.70 2.20 12 -1 0 17.60 6.60 -12 -1 0 13.80 5.30 12 -1 0 17.20 3.60 -12 -1 0 14.40 3.50 -12 1 0 16.50 5.30 12 1 0 10.40 3.40 12 1 0 15.90 6.60 -12 1 0 13.00 3.00 13 -1 0 1.60 3.80 -13 -1 0 1.80 3.30 13 -1 0 -1.90 6.30 13 1 0 2.90 3.50 -13 1 0 0.50 2.80 13 1 0 2.40 6.50 -13 1 0 2.30 6.10 -14 -1 0 6.80 3.90 14 -1 0 5.90 4.50 14 -1 0 5.70 8.00 -14 1 0 0.70 7.60 14 1 0 2.10 7.50 14 1 0 5.50 4.80 -14 1 0 7.70 3.00 0 -2 0 1504.55 59.09 0 -2 0 1556.84 59.49 0 -2 0 1535.75 58.99 0 2 0 1535.65 58.89 0 2 0 1417.36 59.39 0 2 0 1487.65 59.29 0 2 0 1460.45 59.49 0 2 0 1497.25 58.99 1 -2 0 872.01 34.60 1 -2 0 871.31 34.40 -1 -2 0 857.31 35.00 -1 -2 0 866.11 34.70 -1 -2 0 886.11 34.60 1 -2 0 893.71 35.00 -1 2 0 859.51 34.90 -1 2 0 873.41 34.50 1 2 0 885.21 34.60 1 2 0 847.62 34.50 1 2 0 893.21 35.10 1 2 0 858.31 35.00 -1 2 0 869.01 34.90 1 2 0 890.21 34.70 -1 2 0 863.81 34.90 2 -2 0 378.46 15.40 2 -2 0 390.26 15.90 2 -2 0 396.36 15.30 -2 -2 0 386.86 15.90 -2 -2 0 378.96 15.50 -2 -2 0 390.86 15.60 -2 2 0 393.06 15.80 2 2 0 374.46 15.60 2 2 0 366.66 15.40 -2 2 0 380.36 15.70 -2 2 0 372.26 15.80 2 2 0 376.76 16.00 2 2 0 366.16 15.90 3 -2 0 3239.48 124.29 -3 -2 0 3247.38 124.29 3 -2 0 3042.10 124.09 -3 -2 0 3167.78 124.39 3 -2 0 2734.13 125.19 3 2 0 3190.78 124.49 -3 2 0 3103.99 124.69 3 2 0 3203.28 124.59 -3 2 0 3211.08 124.39 -3 2 0 3185.08 124.39 3 2 0 3247.07 124.19 3 2 0 3411.66 124.89 4 -2 0 131.89 6.40 -4 -2 0 132.29 6.30 -4 -2 0 132.09 6.60 4 -2 0 135.49 5.90 -4 -2 0 135.69 6.20 4 2 0 133.19 6.60 -4 2 0 126.09 6.60 4 2 0 134.49 6.50 -4 2 0 141.89 6.20 4 2 0 126.69 6.00 4 2 0 128.49 6.70 -4 2 0 134.29 6.30 5 -2 0 9.90 1.50 -5 -2 0 12.50 2.20 -5 -2 0 10.90 2.00 -5 -2 0 8.00 2.00 5 -2 0 6.80 2.20 -5 2 0 11.50 2.20 5 2 0 9.10 1.60 5 2 0 7.80 2.40 -5 2 0 16.40 2.00 5 2 0 8.60 2.10 -5 2 0 9.70 1.80 -5 2 0 9.20 2.30 5 2 0 13.80 2.50 6 -2 0 490.75 20.30 -6 -2 0 489.05 20.80 -6 -2 0 484.15 21.00 6 -2 0 505.95 21.20 -6 2 0 460.85 21.10 6 2 0 531.15 20.40 6 2 0 499.75 21.40 6 2 0 498.65 21.40 6 2 0 506.85 20.70 -6 2 0 521.55 20.30 -6 2 0 490.45 20.50 7 -2 0 539.05 23.10 -7 -2 0 594.84 23.70 -7 -2 0 524.65 23.70 7 -2 0 566.84 24.10 7 2 0 582.64 23.20 -7 2 0 580.54 23.30 7 2 0 585.94 23.40 -7 2 0 579.44 24.10 7 2 0 546.25 24.30 -8 -2 0 2.50 2.90 8 -2 0 -0.30 3.50 8 -2 0 2.60 2.00 -8 -2 0 3.10 2.40 -8 2 0 -0.60 2.90 8 2 0 1.70 1.80 -8 2 0 1.80 1.90 8 2 0 0.90 3.20 9 -2 0 636.94 26.30 -9 -2 0 646.14 27.00 -9 -2 0 643.64 26.90 9 -2 0 696.03 27.90 9 2 0 611.44 26.30 9 2 0 612.54 27.90 -9 2 0 638.64 27.50 -9 2 0 640.34 26.30 10 -2 0 253.77 13.60 -10 -2 0 252.17 12.30 10 -2 0 235.18 11.00 -10 -2 0 214.88 11.60 -10 2 0 239.38 13.00 -10 2 0 240.68 10.90 10 2 0 257.87 13.40 10 2 0 237.88 11.20 11 -2 0 143.69 8.00 -11 -2 0 132.79 8.50 11 -2 0 153.38 11.40 11 2 0 161.08 11.50 -11 2 0 142.59 7.50 -11 2 0 143.69 9.60 11 2 0 150.08 8.20 12 -2 0 -1.70 5.70 -12 -2 0 0.10 3.20 12 -2 0 0.50 3.20 12 2 0 1.50 3.50 -12 2 0 3.00 5.70 -12 2 0 -0.60 2.60 12 2 0 -1.40 5.90 -13 -2 0 6.90 4.10 13 -2 0 9.00 4.30 -13 2 0 9.20 6.30 -13 2 0 13.30 2.90 13 2 0 6.30 7.30 13 2 0 8.10 4.50 -14 -2 0 23.20 5.00 14 -2 0 11.20 5.30 -14 2 0 19.10 7.70 14 2 0 19.10 5.80 14 2 0 19.30 10.10 0 -3 0 -0.90 1.90 0 -3 0 -0.80 1.30 0 -3 0 0.20 1.30 0 3 0 0.40 1.40 0 3 0 -1.60 1.70 0 3 0 -0.60 1.50 0 3 0 -0.70 1.10 0 3 0 0.80 1.70 1 -3 0 257.97 11.90 -1 -3 0 264.17 11.80 -1 -3 0 271.67 11.20 1 -3 0 255.47 11.10 1 -3 0 259.07 10.70 1 3 0 244.88 11.30 1 3 0 254.47 10.90 -1 3 0 262.17 11.70 1 3 0 255.87 11.80 -1 3 0 270.97 11.70 -1 3 0 250.47 11.40 1 3 0 265.87 11.10 -1 3 0 287.07 11.10 -2 -3 0 4.60 1.70 2 -3 0 2.90 1.50 2 -3 0 3.70 1.20 -2 -3 0 6.00 1.70 2 -3 0 4.80 2.40 -2 -3 0 3.40 1.90 2 3 0 3.90 2.20 -2 3 0 1.50 1.90 -2 3 0 2.70 1.80 2 3 0 3.30 1.70 2 3 0 4.80 2.10 2 3 0 4.20 1.60 -2 3 0 2.40 1.90 -3 -3 0 372.46 17.50 -3 -3 0 405.96 17.10 -3 -3 0 435.06 17.10 3 -3 0 418.86 16.90 3 -3 0 426.26 16.70 3 -3 0 429.06 17.80 3 3 0 418.76 17.90 3 3 0 358.86 17.50 -3 3 0 410.36 17.60 3 3 0 405.76 16.90 3 3 0 428.46 17.30 -3 3 0 386.16 17.30 -3 3 0 431.86 17.50 4 -3 0 106.99 5.30 -4 -3 0 96.79 5.30 -4 -3 0 95.69 5.50 4 -3 0 104.79 5.10 4 3 0 93.89 6.40 4 3 0 105.09 5.10 -4 3 0 108.29 5.80 4 3 0 107.59 5.90 -4 3 0 90.79 5.40 -4 3 0 92.19 5.80 4 3 0 97.39 6.10 -5 -3 0 0.40 2.20 5 -3 0 0.90 3.30 -5 -3 0 -0.80 2.20 5 -3 0 0.20 1.50 -5 3 0 -0.40 1.80 5 3 0 -0.10 2.30 5 3 0 0.80 2.70 5 3 0 2.00 3.00 -5 3 0 0.40 2.20 -5 3 0 0.40 2.50 5 3 0 -0.30 1.80 -6 -3 0 72.19 5.10 6 -3 0 70.19 4.20 -6 -3 0 63.59 5.40 -6 3 0 67.49 5.90 6 3 0 58.99 4.40 6 3 0 72.59 5.40 -6 3 0 76.19 4.70 -6 3 0 74.89 5.00 6 3 0 74.39 5.50 -7 -3 0 210.68 12.10 -7 -3 0 179.38 9.20 7 -3 0 170.18 8.10 7 3 0 173.68 8.20 7 3 0 163.28 9.00 -7 3 0 161.28 9.30 7 3 0 167.98 9.50 -7 3 0 162.78 8.30 -8 -3 0 17.10 3.80 8 -3 0 19.10 2.90 8 3 0 17.80 2.90 -8 3 0 22.10 3.00 -8 3 0 15.20 4.20 8 3 0 21.90 4.50 -9 -3 0 57.09 5.80 9 -3 0 52.59 4.70 9 3 0 56.29 6.90 -9 3 0 62.49 6.60 -9 3 0 64.19 4.70 9 3 0 52.99 4.70 -10 -3 0 1.50 3.30 10 -3 0 1.30 2.60 -10 3 0 0.80 2.40 -10 3 0 0.50 4.40 10 3 0 1.40 5.30 10 3 0 -1.80 3.30 -11 -3 0 -2.10 3.60 11 -3 0 0.10 3.00 -11 3 0 2.30 5.20 11 3 0 1.90 5.70 11 3 0 -0.40 3.50 -11 3 0 0.30 2.40 12 -3 0 54.99 5.50 -12 -3 0 73.09 7.20 12 3 0 61.49 9.10 -12 3 0 64.29 5.00 -12 3 0 74.19 8.50 -13 -3 0 1.60 4.70 13 -3 0 -1.30 4.30 -13 3 0 0.40 7.00 13 3 0 0.10 8.10 0 -4 0 706.63 27.80 0 -4 0 673.23 27.50 0 -4 0 698.33 28.50 0 4 0 660.63 28.30 0 4 0 648.34 27.90 0 4 0 659.83 28.30 -1 -4 0 596.94 24.20 -1 -4 0 606.64 25.10 1 -4 0 595.54 24.10 -1 -4 0 598.44 24.40 -1 4 0 574.44 25.00 -1 4 0 587.74 24.80 1 4 0 584.44 24.40 1 4 0 580.04 25.00 1 4 0 581.94 25.10 -1 4 0 572.14 24.60 2 -4 0 259.57 10.70 -2 -4 0 237.98 10.90 -2 -4 0 233.18 10.70 2 4 0 247.98 11.70 -2 4 0 249.78 11.50 -2 4 0 226.28 11.30 2 4 0 224.18 11.60 -2 4 0 222.78 11.20 3 -4 0 4.70 2.10 -3 -4 0 4.00 3.30 -3 -4 0 5.30 2.80 3 4 0 1.90 3.00 -3 4 0 8.40 2.70 3 4 0 2.70 3.20 3 4 0 6.90 2.60 -3 4 0 5.10 2.90 -3 4 0 2.50 2.70 -4 -4 0 46.90 5.40 4 -4 0 52.19 4.00 -4 4 0 57.39 4.80 -4 4 0 51.79 5.10 4 4 0 56.69 5.00 -4 4 0 53.99 5.30 4 4 0 49.30 5.00 4 4 0 55.99 5.80 -5 -4 0 167.08 9.40 5 -4 0 161.08 7.90 5 4 0 170.68 9.00 5 4 0 152.08 9.00 -5 4 0 165.28 8.50 -5 4 0 174.18 9.10 -5 4 0 154.88 8.80 5 4 0 136.69 9.70 -6 -4 0 156.08 9.30 6 -4 0 140.89 7.80 -6 4 0 162.08 8.30 6 4 0 155.58 9.40 -6 4 0 159.58 9.30 -6 4 0 163.28 8.80 6 4 0 156.58 9.10 -7 -4 0 31.20 4.70 7 -4 0 30.50 3.60 -7 4 0 32.20 5.50 7 4 0 35.00 5.50 7 4 0 28.90 4.70 -7 4 0 27.00 3.70 8 -4 0 83.79 6.20 -8 -4 0 111.39 7.90 -8 4 0 96.39 8.00 -8 4 0 93.99 6.30 8 4 0 105.49 8.30 -9 -4 0 15.80 4.70 9 -4 0 12.10 3.50 9 4 0 17.50 6.40 -9 4 0 18.00 5.90 -9 4 0 12.30 3.00 10 -4 0 97.99 7.00 -10 -4 0 95.29 8.60 10 4 0 102.09 9.80 -10 4 0 90.09 9.00 -10 4 0 88.29 6.10 11 -4 0 25.50 4.90 -11 -4 0 38.20 6.10 11 4 0 21.60 8.40 -11 4 0 29.10 3.80 -11 4 0 34.40 7.30 12 -4 0 208.88 12.10 -12 -4 0 207.28 13.00 12 4 0 217.88 17.50 -12 4 0 219.98 14.60 0 -5 0 -0.90 3.40 0 -5 0 1.50 3.00 0 5 0 0.80 3.50 0 5 0 -0.40 3.40 0 5 0 -1.40 3.50 1 -5 0 268.97 12.70 1 5 0 289.87 13.80 1 5 0 241.88 13.70 -1 5 0 271.27 13.60 -1 5 0 273.87 13.40 -1 5 0 289.27 13.80 2 -5 0 12.70 3.30 -2 5 0 10.10 4.20 -2 5 0 7.90 3.50 -2 5 0 6.50 3.90 2 5 0 10.30 4.20 2 5 0 6.60 3.80 3 -5 0 4.80 3.00 3 5 0 2.80 3.80 -3 5 0 6.50 3.40 -3 5 0 4.30 3.70 3 5 0 5.20 4.30 -3 5 0 5.50 3.90 4 -5 0 1.20 2.90 -4 -5 0 0.00 4.50 4 5 0 -0.70 4.10 -4 5 0 0.70 3.90 -4 5 0 1.90 4.30 4 5 0 -0.80 3.80 -4 5 0 -0.40 3.10 5 -5 0 8.50 3.30 -5 -5 0 12.80 4.90 -5 5 0 11.30 4.60 -5 5 0 13.60 4.90 -5 5 0 9.90 3.50 5 5 0 8.90 4.60 -6 -5 0 -0.40 4.20 6 -5 0 -0.70 3.10 -6 5 0 -0.30 3.10 -6 5 0 -0.30 4.50 6 5 0 -0.40 5.00 -7 -5 0 197.08 12.10 7 -5 0 204.58 10.60 7 5 0 214.88 12.70 -7 5 0 218.18 12.30 -7 5 0 185.98 10.50 -8 -5 0 -1.70 5.00 8 -5 0 2.00 3.60 -8 5 0 0.60 3.30 -8 5 0 1.60 6.00 8 5 0 -1.60 6.50 -9 -5 0 4.50 5.50 9 -5 0 0.70 4.30 -9 5 0 2.20 6.70 -9 5 0 -0.90 3.50 10 -5 0 4.00 5.10 -10 -5 0 7.10 6.30 -10 5 0 3.80 6.90 -10 5 0 4.70 3.80 0 6 0 267.27 14.40 0 6 0 266.57 14.50 1 6 0 96.89 8.60 1 6 0 89.49 8.80 -1 6 0 91.09 8.10 -1 6 0 85.39 8.30 -2 6 0 105.89 9.20 -2 6 0 131.19 9.20 2 6 0 113.19 10.00 2 6 0 123.29 9.50 3 -6 0 251.87 14.80 3 6 0 286.57 15.20 -3 6 0 267.17 15.00 -3 6 0 265.77 14.60 3 6 0 247.38 14.60 -3 6 0 258.87 13.90 4 -6 0 1.00 4.20 -4 6 0 2.80 5.70 -4 6 0 -1.80 5.50 4 6 0 3.50 5.50 -4 6 0 4.10 4.30 5 -6 0 10.20 4.70 -5 6 0 7.70 5.70 -5 6 0 5.90 5.50 -5 6 0 6.70 4.40 5 6 0 7.20 6.00 6 -6 0 -0.80 4.20 -6 6 0 5.90 4.50 6 6 0 1.80 6.10 -6 6 0 2.60 6.90 -7 -6 0 35.30 7.80 7 -6 0 48.90 6.00 -7 6 0 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340.77 15.50 -4 2 8 348.17 15.60 4 2 -8 360.86 15.90 -4 2 8 370.56 15.10 4 2 -8 355.96 15.70 -3 -2 8 917.61 38.00 3 -2 -8 966.10 38.00 -3 -2 8 923.51 37.80 -3 -2 8 931.41 37.20 3 -2 -8 936.71 37.20 3 -2 -8 917.61 37.90 3 2 -8 881.61 37.70 3 2 -8 911.81 37.70 -3 2 8 951.00 37.30 -3 2 8 943.41 37.60 -3 2 8 942.01 37.60 -3 2 8 944.41 37.90 3 2 -8 947.01 37.80 2 -2 -8 2037.30 79.09 -2 -2 8 2005.40 79.19 -2 -2 8 2065.59 78.99 2 -2 -8 2026.00 79.19 -2 -2 8 1954.70 78.49 2 -2 -8 1940.91 78.49 -2 2 8 2013.00 78.99 -2 2 8 1954.90 78.69 2 2 -8 1953.90 78.89 2 2 -8 2010.30 78.89 -2 2 8 1931.11 78.49 2 2 -8 1935.71 79.09 -2 2 8 2088.79 79.19 1 -2 -8 119.39 6.00 -1 -2 8 122.59 6.20 -1 -2 8 119.39 5.40 1 -2 -8 129.59 5.60 1 -2 -8 113.49 6.20 1 2 -8 121.29 5.60 -1 2 8 106.99 6.20 1 2 -8 120.89 5.80 -1 2 8 114.39 5.50 -1 2 8 118.89 5.50 -1 2 8 105.19 6.00 1 2 -8 115.59 6.20 1 2 -8 118.89 5.60 0 -2 -8 976.60 40.20 0 -2 -8 1001.90 40.00 0 -2 8 999.10 39.40 0 -2 8 965.80 40.10 0 -2 8 969.90 39.40 0 2 -8 999.20 39.50 0 2 -8 983.10 40.30 0 2 -8 973.90 40.20 0 2 8 976.40 39.60 0 2 -8 1043.40 39.50 0 2 8 1048.40 39.40 0 2 8 1002.20 40.20 0 2 8 987.20 40.20 0 2 -8 1015.50 39.70 -1 -2 -8 875.71 35.50 1 -2 8 819.12 35.20 1 -2 8 899.21 34.40 -1 -2 -8 865.21 35.00 1 -2 8 853.51 34.40 1 2 8 854.81 35.30 -1 2 -8 895.71 34.70 -1 2 -8 871.31 35.30 1 2 8 906.91 35.30 -1 2 -8 850.11 35.40 1 2 8 876.31 34.60 2 -2 8 60.49 3.00 2 -2 8 57.89 3.00 -2 -2 -8 77.89 4.20 -2 -2 -8 60.59 4.30 -2 -2 -8 59.29 3.60 -2 2 -8 69.89 3.60 -2 2 -8 60.49 4.20 2 2 8 60.79 3.30 2 2 8 58.29 4.10 -2 2 -8 66.19 4.20 3 -2 8 2.70 1.40 -3 -2 -8 2.30 1.90 -3 -2 -8 2.30 1.30 -3 -2 -8 1.90 2.20 3 -2 8 1.70 0.80 3 -2 8 1.90 0.80 -3 2 -8 2.60 1.70 -3 2 -8 3.90 2.20 3 2 8 2.70 1.90 3 2 8 3.10 1.20 -3 2 -8 2.30 2.20 -4 -2 -8 4.30 1.90 4 -2 8 3.90 0.90 4 -2 8 2.40 1.60 -4 -2 -8 4.10 1.40 -4 -2 -8 3.00 2.50 4 -2 8 3.00 0.90 -4 2 -8 4.50 2.40 -4 2 -8 7.40 2.30 4 2 8 4.60 1.40 4 2 8 6.40 2.30 4 2 8 2.40 2.00 -5 -2 -8 10.90 1.80 5 -2 8 9.40 1.30 5 -2 8 8.90 1.20 -5 -2 -8 10.90 3.10 5 -2 8 9.70 2.40 5 2 8 10.00 1.60 5 2 8 9.90 2.80 5 2 8 12.40 2.80 -5 2 -8 8.20 2.50 -5 2 -8 9.50 2.80 -6 -2 -8 353.06 16.10 6 -2 8 350.66 15.10 6 -2 8 338.07 14.00 -6 -2 -8 342.57 14.40 -6 2 -8 341.67 14.90 -6 2 -8 334.37 15.60 6 2 8 346.87 14.40 6 2 8 352.16 15.20 6 2 8 356.26 15.90 7 -2 8 316.97 14.40 -7 -2 -8 316.17 13.10 7 -2 8 310.97 13.00 7 2 8 293.27 14.80 -7 2 -8 311.57 14.70 7 2 8 313.87 14.10 7 2 8 331.57 13.30 8 -2 8 29.20 2.50 8 -2 8 22.70 4.30 -8 -2 -8 26.80 2.60 8 2 8 33.30 2.90 8 2 8 23.40 4.50 -8 2 -8 25.40 4.70 9 -2 8 8.10 2.00 -9 -2 -8 8.00 1.60 9 2 8 6.10 2.30 -9 2 -8 7.00 4.10 9 2 8 6.40 4.10 10 -2 8 1.30 2.10 10 2 8 1.40 5.00 10 2 8 0.70 2.30 -10 2 -8 -0.80 4.40 11 -2 8 5.70 2.60 11 2 8 7.30 5.70 11 2 8 11.30 3.10 -11 2 -8 9.70 5.10 12 -2 8 2.60 3.00 12 2 8 0.10 6.20 12 2 8 1.20 3.50 -12 2 -8 5.10 6.80 13 -2 8 47.60 5.00 13 2 8 42.70 5.50 13 2 8 59.19 9.80 -13 2 -8 63.39 9.90 -13 -3 8 64.79 8.70 13 3 -8 64.69 11.10 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1039.00 42.70 -5 -3 8 1066.19 42.10 -5 -3 8 1036.40 42.90 5 -3 -8 1007.20 43.00 5 3 -8 1033.70 42.80 -5 3 8 1046.80 42.60 -5 3 8 1033.50 42.90 5 3 -8 1015.30 42.80 5 3 -8 1083.79 42.80 -5 3 8 1068.59 42.40 4 -3 -8 261.27 12.60 -4 -3 8 283.37 12.00 4 -3 -8 255.77 12.90 4 -3 -8 276.97 11.90 -4 -3 8 278.27 12.80 4 3 -8 273.67 12.60 4 3 -8 271.27 12.80 4 3 -8 263.77 12.70 -4 3 8 247.28 12.20 -4 3 8 269.87 12.90 -4 3 8 286.07 12.30 -3 -3 8 577.24 22.70 3 -3 -8 508.35 23.30 3 -3 -8 537.45 23.20 -3 -3 8 556.44 23.40 3 -3 -8 574.64 22.70 3 3 -8 534.85 23.30 -3 3 8 550.94 22.60 3 3 -8 522.05 23.20 3 3 -8 556.14 23.00 -3 3 8 560.54 22.90 -3 3 8 559.84 23.20 -3 3 8 559.34 23.50 2 -3 -8 1.30 2.30 2 -3 -8 1.50 1.90 -2 -3 8 0.90 2.30 -2 -3 8 1.00 1.70 2 -3 -8 1.80 2.40 -2 3 8 1.80 2.10 2 3 -8 2.20 1.90 2 3 -8 0.80 2.10 -2 3 8 0.00 1.60 -2 3 8 1.50 2.20 -2 3 8 -0.50 2.60 2 3 -8 0.40 2.30 -1 -3 8 11.70 2.80 -1 -3 8 12.20 1.90 1 -3 -8 12.40 3.30 1 -3 -8 9.70 2.70 1 -3 -8 9.50 2.50 1 3 -8 8.40 2.00 -1 3 8 12.40 2.20 -1 3 8 10.50 2.00 -1 3 8 11.90 2.90 1 3 -8 8.40 2.60 -1 3 8 15.40 2.80 1 3 -8 18.30 2.30 0 -3 -8 51.59 4.70 0 -3 8 69.69 3.80 0 -3 8 74.49 4.90 0 -3 -8 69.49 5.00 0 3 8 66.69 4.30 0 3 -8 69.99 5.00 0 3 -8 61.49 4.80 0 3 8 70.69 5.50 0 3 8 76.69 4.00 0 3 -8 68.39 4.10 0 3 8 68.19 4.80 1 -3 8 272.07 11.30 -1 -3 -8 248.98 12.40 -1 -3 -8 241.98 12.10 1 -3 8 266.57 12.30 -1 3 -8 259.47 12.40 -1 3 -8 278.37 11.30 -1 3 -8 280.57 11.30 -1 3 -8 275.17 12.40 1 3 8 267.57 12.50 1 3 8 280.77 11.60 1 3 8 279.27 12.50 -2 -3 -8 0.90 1.90 -2 -3 -8 1.50 2.50 2 -3 8 1.20 1.30 2 3 8 1.00 2.30 2 3 8 0.80 1.50 -2 3 -8 2.30 2.30 -2 3 -8 1.30 2.50 -2 3 -8 2.00 0.90 -2 3 -8 1.20 0.80 3 -3 8 4.30 1.30 -3 -3 -8 2.80 3.00 -3 -3 -8 2.70 2.10 -3 3 -8 4.70 2.80 3 3 8 7.60 2.00 -3 3 -8 3.70 2.70 3 3 8 1.20 2.40 4 -3 8 2.30 1.40 -4 -3 -8 1.10 2.00 -4 -3 -8 1.50 2.80 4 3 8 3.20 2.60 4 3 8 0.80 2.50 -4 3 -8 1.70 2.70 4 3 8 1.30 1.80 -4 3 -8 -1.00 2.80 -5 -3 -8 187.28 10.40 -5 -3 -8 175.58 8.80 5 -3 8 181.58 8.00 -5 3 -8 184.98 9.40 5 3 8 171.18 9.60 5 3 8 189.08 8.50 5 3 8 188.48 10.00 -5 3 -8 194.28 10.20 -6 -3 -8 10.60 4.10 -6 -3 -8 16.60 2.80 6 -3 8 13.80 2.00 6 3 8 16.50 3.80 6 3 8 18.70 2.60 -6 3 -8 16.60 3.60 6 3 8 11.90 3.90 -6 3 -8 11.20 3.70 -7 -3 -8 167.48 8.50 7 -3 8 167.58 7.80 7 3 8 176.58 9.90 -7 3 -8 157.68 9.80 7 3 8 173.98 8.40 7 3 8 199.88 10.00 8 -3 8 7.40 2.10 -8 -3 -8 7.40 2.50 8 3 8 7.10 2.70 -8 3 -8 7.00 4.20 8 3 8 6.10 4.20 -9 -3 -8 35.70 4.00 9 -3 8 33.70 3.10 9 3 8 34.40 3.80 -9 3 -8 34.80 5.90 9 3 8 38.40 6.20 -10 -3 -8 28.90 3.40 10 -3 8 30.10 3.40 10 3 8 32.90 4.10 -10 3 -8 16.30 5.70 10 3 8 30.60 6.40 -11 -3 -8 -0.20 2.40 11 -3 8 -0.70 2.80 11 3 8 0.40 3.40 11 3 8 3.10 7.10 -11 3 -8 -1.40 5.70 12 -3 8 132.29 8.20 -12 3 -8 130.29 11.90 12 3 8 145.49 14.30 12 3 8 149.49 9.10 -12 -4 8 118.99 13.30 11 4 -8 11.10 9.00 -11 4 8 19.80 6.00 -11 4 8 21.50 7.90 10 4 -8 74.29 9.80 -10 4 8 84.39 8.60 -10 4 8 71.59 8.90 -9 -4 8 229.48 14.10 9 4 -8 242.58 14.10 -9 4 8 223.78 13.20 -9 4 8 221.28 12.70 -8 -4 8 86.39 9.00 8 4 -8 76.59 8.70 8 4 -8 70.59 8.60 8 4 -8 93.59 9.40 -8 4 8 74.39 7.70 -8 4 8 79.39 7.40 -7 -4 8 95.39 8.70 7 4 -8 94.79 8.30 -7 4 8 79.59 7.40 7 4 -8 83.89 7.80 -7 4 8 84.39 7.40 -6 -4 8 63.79 6.80 6 4 -8 64.09 6.60 -6 4 8 60.49 6.50 -6 4 8 73.69 6.90 6 4 -8 62.39 7.00 -6 4 8 74.59 6.40 -5 -4 8 96.59 7.20 -5 -4 8 73.89 5.80 -5 4 8 83.59 6.80 5 4 -8 86.79 7.10 -5 4 8 78.69 7.00 -5 4 8 77.39 6.80 5 4 -8 82.79 7.30 -4 -4 8 135.39 8.70 -4 -4 8 121.99 7.00 4 -4 -8 122.29 8.70 -4 4 8 111.59 7.70 -4 4 8 133.99 8.60 -4 4 8 141.19 8.00 4 4 -8 134.59 8.20 4 4 -8 133.69 8.20 3 -4 -8 507.65 22.00 -3 -4 8 475.65 20.80 3 -4 -8 488.35 21.90 -3 -4 8 475.65 21.80 -3 4 8 499.05 21.60 -3 4 8 501.15 21.20 3 4 -8 502.25 21.60 3 4 -8 523.65 22.10 -3 4 8 475.65 22.00 -2 -4 8 -0.90 2.20 -2 -4 8 -2.20 3.00 2 -4 -8 -0.20 3.20 2 -4 -8 1.10 2.90 2 4 -8 1.40 2.40 -2 4 8 1.40 3.10 2 4 -8 -0.20 3.10 -2 4 8 0.80 3.60 -1 -4 8 90.59 6.20 -1 -4 8 87.79 5.10 1 -4 -8 76.59 6.20 1 -4 -8 70.29 5.90 1 4 -8 82.39 5.50 1 4 -8 74.39 6.20 -1 4 8 82.89 6.90 -1 4 8 78.99 6.20 -1 4 8 96.79 5.40 0 -4 8 30.80 4.50 0 -4 -8 28.10 4.20 0 -4 8 34.00 3.20 0 -4 -8 21.70 3.80 0 4 8 34.80 3.40 0 4 8 35.80 4.70 0 4 -8 31.70 4.40 0 4 -8 36.30 4.80 0 4 -8 34.80 3.60 -1 -4 -8 259.57 12.70 -1 -4 -8 260.47 12.60 1 -4 8 257.47 12.60 1 -4 8 252.27 11.50 -1 4 -8 269.27 11.60 1 4 8 251.57 12.70 -1 4 -8 263.67 12.80 1 4 8 274.67 11.80 -1 4 -8 259.37 12.80 2 -4 8 107.19 5.50 -2 -4 -8 101.49 6.70 -2 -4 -8 86.19 6.90 2 -4 8 109.69 6.90 -2 4 -8 105.29 7.00 -2 4 -8 86.99 6.70 2 4 8 100.09 5.90 2 4 8 106.99 7.10 -2 4 -8 96.19 5.20 3 -4 8 70.29 4.50 -3 -4 -8 72.89 5.70 -3 -4 -8 84.49 6.60 3 4 8 78.19 5.10 -3 4 -8 68.79 6.20 3 4 8 87.49 6.50 -3 4 -8 70.29 3.70 -3 4 -8 72.29 6.00 3 4 8 68.79 5.90 -4 -4 -8 79.59 5.90 4 -4 8 72.99 4.60 -4 -4 -8 81.39 7.20 -4 4 -8 65.29 6.40 -4 4 -8 71.59 6.50 4 4 8 86.39 5.30 4 4 8 75.19 6.60 4 4 8 79.99 6.60 -5 -4 -8 128.89 8.60 5 -4 8 118.09 6.30 -5 -4 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2 -9 274.17 13.30 7 2 9 273.07 12.80 7 2 9 286.97 11.90 8 -2 9 -0.90 1.50 8 2 9 -0.60 3.40 8 2 9 -0.80 1.80 -8 2 -9 -0.90 3.90 9 -2 9 64.79 4.20 9 2 9 76.09 7.10 -9 2 -9 57.29 6.40 9 2 9 75.39 4.70 10 -2 9 20.50 2.70 10 2 9 21.00 5.40 -10 2 -9 16.40 5.00 10 2 9 23.80 3.10 11 -2 9 11.40 2.80 11 2 9 9.70 3.00 11 2 9 12.00 6.00 -11 2 -9 7.30 6.00 12 -2 9 20.90 3.50 12 2 9 18.50 3.80 12 2 9 19.80 7.30 -12 2 -9 30.00 7.70 13 -2 9 6.50 3.70 -13 2 -9 4.30 7.10 13 2 9 2.30 4.00 13 2 9 4.90 7.80 -13 -3 9 111.79 11.90 -12 -3 9 71.09 9.00 -12 -3 9 61.99 8.40 12 3 -9 54.39 9.80 -12 3 9 55.29 8.40 -12 3 9 70.69 7.70 -11 -3 9 57.79 7.60 -11 -3 9 59.59 8.40 11 -3 -9 83.99 15.50 11 3 -9 70.39 9.10 -11 3 9 77.29 8.20 -11 3 9 73.59 8.80 10 -3 -9 -0.90 6.20 -10 -3 9 -0.40 4.70 -10 -3 9 -1.50 5.20 -10 3 9 1.10 4.20 -10 3 9 -0.10 4.80 10 3 -9 -0.70 5.40 -9 -3 9 3.20 4.80 9 -3 -9 2.00 4.90 9 3 -9 5.20 5.30 -9 3 9 3.20 4.00 9 3 -9 1.40 5.00 -9 3 9 2.60 4.50 8 -3 -9 93.89 7.90 -8 -3 9 67.89 7.40 -8 3 9 89.59 7.30 -8 3 9 89.79 7.90 8 3 -9 81.39 7.90 8 3 -9 96.19 8.10 7 -3 -9 35.80 5.60 -7 -3 9 24.50 5.30 7 3 -9 27.90 5.10 7 3 -9 42.60 5.10 7 3 -9 33.70 5.10 -7 3 9 48.90 5.60 -7 3 9 38.90 5.10 6 -3 -9 62.89 6.60 6 -3 -9 63.29 6.60 -6 -3 9 77.49 6.40 -6 -3 9 57.59 5.40 6 3 -9 77.39 5.90 -6 3 9 71.49 5.80 6 3 -9 72.69 6.20 -6 3 9 75.49 6.40 -6 3 9 79.79 5.70 6 3 -9 74.29 6.90 5 -3 -9 4.10 3.50 5 -3 -9 4.90 3.40 -5 -3 9 2.20 2.50 -5 -3 9 0.50 3.70 -5 3 9 3.00 2.90 5 3 -9 1.00 2.70 -5 3 9 1.60 2.70 5 3 -9 2.60 3.40 5 3 -9 1.70 3.20 -5 3 9 2.40 3.10 -4 -3 9 13.10 3.80 -4 -3 9 9.10 2.40 4 -3 -9 8.50 3.10 4 -3 -9 13.00 3.50 -4 3 9 10.40 3.50 4 3 -9 11.50 3.40 4 3 -9 10.20 2.70 4 3 -9 10.00 3.00 -4 3 9 11.50 2.80 -4 3 9 16.20 3.30 -4 3 9 16.90 2.60 3 -3 -9 176.38 9.80 -3 -3 9 201.08 10.00 -3 -3 9 212.38 9.10 3 -3 -9 183.68 9.90 -3 3 9 198.78 10.30 -3 3 9 214.08 9.50 -3 3 9 202.98 9.70 3 3 -9 176.48 9.80 3 3 -9 210.08 9.70 3 3 -9 188.08 9.60 -3 3 9 207.48 9.10 -2 -3 9 202.38 9.00 2 -3 -9 206.88 9.90 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9.20 11 4 -9 80.69 11.30 -10 -4 9 4.10 7.50 10 4 -9 1.70 7.30 -10 4 9 1.30 5.80 -10 4 9 5.30 5.10 -9 -4 9 1.30 6.60 9 4 -9 2.10 7.30 -9 4 9 2.20 4.40 -9 4 9 -1.10 5.60 -8 -4 9 7.60 5.40 -8 4 9 10.90 5.50 8 4 -9 11.50 6.10 -8 4 9 10.20 4.70 8 4 -9 12.90 5.50 -7 -4 9 178.28 11.00 7 4 -9 178.08 11.30 7 4 -9 174.38 10.90 -7 4 9 185.08 10.90 -7 4 9 174.18 10.50 -6 -4 9 49.20 6.30 6 4 -9 51.79 6.30 -6 4 9 54.19 5.90 6 4 -9 65.09 6.70 -6 4 9 64.69 6.10 -6 4 9 57.39 6.70 -5 -4 9 151.18 8.50 -5 -4 9 137.69 9.30 -5 4 9 165.78 9.50 5 4 -9 153.88 9.40 -5 4 9 145.59 9.10 5 4 -9 167.98 9.70 -5 4 9 138.69 8.70 -4 -4 9 60.99 4.70 -4 -4 9 60.59 6.10 4 -4 -9 47.00 5.60 4 4 -9 50.29 5.80 4 4 -9 56.69 5.70 -4 4 9 55.69 5.50 -4 4 9 54.09 5.60 -4 4 9 56.89 6.40 -3 -4 9 57.99 6.00 3 -4 -9 49.80 5.50 3 -4 -9 56.79 6.00 -3 -4 9 55.49 4.80 3 4 -9 58.29 5.40 -3 4 9 56.09 5.50 -3 4 9 61.79 6.30 3 4 -9 49.40 5.40 -2 -4 9 29.20 3.50 -2 -4 9 37.70 5.10 2 -4 -9 37.80 4.90 2 -4 -9 41.20 4.60 -2 4 9 33.40 4.50 -2 4 9 42.80 5.50 2 4 -9 51.99 5.20 2 4 -9 36.20 4.00 -1 -4 9 288.07 12.60 1 -4 -9 295.37 13.70 1 -4 -9 284.27 13.50 -1 -4 9 276.07 13.60 1 4 -9 285.07 13.00 1 4 -9 266.67 13.90 -1 4 9 300.67 12.80 -1 4 9 286.07 13.70 0 -4 9 -1.20 3.40 0 -4 -9 -1.70 2.70 0 -4 9 -1.00 2.00 0 -4 -9 -1.40 3.20 0 4 9 -0.10 3.00 0 4 -9 0.30 3.10 0 4 -9 -0.50 3.00 0 4 9 -0.80 2.30 0 4 -9 -0.10 2.00 -1 -4 -9 -0.40 3.20 1 -4 9 -0.20 3.10 -1 -4 -9 -0.30 2.80 -1 4 -9 -1.30 3.00 1 4 9 -0.80 2.10 -1 4 -9 0.60 1.80 1 4 9 -0.50 3.40 -1 4 -9 0.60 3.30 -2 -4 -9 91.89 7.10 2 -4 9 87.39 5.10 -2 -4 -9 93.39 6.40 2 -4 9 88.89 6.60 -2 4 -9 97.79 7.00 -2 4 -9 87.09 7.00 2 4 9 89.39 6.80 -2 4 -9 93.49 4.70 2 4 9 94.99 5.70 3 -4 9 3.50 2.00 -3 -4 -9 5.10 3.10 -3 -4 -9 11.30 4.20 -3 4 -9 3.40 3.60 -3 4 -9 4.00 3.70 3 4 9 2.80 2.40 3 4 9 6.90 3.60 3 4 9 6.70 3.60 4 -4 9 82.79 5.00 -4 -4 -9 100.29 6.50 -4 -4 -9 85.59 7.10 -4 4 -9 74.99 6.90 -4 4 -9 93.29 7.30 4 4 9 103.89 7.80 4 4 9 90.79 6.70 4 4 9 87.19 5.60 5 -4 9 298.77 13.70 -5 -4 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1 27 22.70 4.30 1 1 -27 23.70 7.30 1 1 -27 23.80 7.60 0 -1 27 -1.30 6.30 0 -1 -27 4.90 7.50 0 -1 27 4.50 3.40 0 1 -27 1.80 7.20 0 1 27 4.70 3.60 0 1 -27 2.80 6.20 0 1 27 0.70 6.80 1 -1 27 -0.40 3.00 -1 -1 -27 -1.20 6.50 1 -1 27 -2.50 5.80 1 1 27 1.60 6.40 -1 1 -27 -4.00 7.60 -1 1 -27 2.90 7.20 1 1 27 1.00 3.40 2 -1 27 85.29 9.30 -2 -1 -27 71.39 9.70 2 -1 27 87.09 5.90 2 1 27 86.79 9.50 -2 1 -27 90.89 9.80 2 1 27 80.59 6.20 -2 1 -27 87.79 11.60 3 -1 27 132.29 12.60 3 -1 27 125.89 7.10 3 1 27 133.59 7.60 -3 1 -27 146.69 13.10 3 1 27 152.78 12.10 4 -1 27 -2.20 6.60 -4 -1 -27 4.30 8.20 4 -1 27 0.80 2.60 -4 1 -27 0.90 8.00 4 1 27 -0.70 6.70 4 -2 -27 38.00 4.80 -4 -2 27 37.70 9.40 -4 -2 27 23.20 8.40 -4 -2 27 26.20 5.60 4 2 -27 28.50 10.00 -4 2 27 35.30 6.20 -4 2 27 29.70 8.60 -3 -2 27 15.30 8.40 -3 -2 27 7.20 7.00 3 -2 -27 9.20 8.60 -3 -2 27 10.70 4.70 -3 2 27 7.70 5.00 -3 2 27 8.70 7.80 3 2 -27 13.00 7.10 2 -2 -27 3.40 8.00 -2 -2 27 2.00 7.80 -2 -2 27 2.50 6.60 -2 -2 27 0.10 4.20 -2 2 27 3.00 4.60 -2 2 27 2.80 6.80 2 2 -27 2.70 6.50 -1 -2 27 -2.40 7.60 -1 -2 27 0.70 3.90 1 -2 -27 -2.50 6.80 -1 -2 27 -1.20 7.00 1 2 -27 0.90 7.10 -1 2 27 0.10 6.50 -1 2 27 2.30 4.30 0 -2 27 21.80 7.00 0 -2 27 27.00 4.20 0 -2 27 17.50 8.80 0 -2 -27 18.00 8.00 0 2 -27 21.50 7.40 0 2 27 20.50 7.10 0 2 27 24.40 4.50 -1 -2 -27 23.20 8.00 1 -2 27 16.40 7.90 1 -2 27 26.30 4.00 -1 2 -27 27.00 8.60 1 2 27 15.80 4.20 1 2 27 19.40 7.90 2 -2 27 16.70 7.30 2 -2 27 21.10 3.80 2 2 27 15.50 8.10 2 2 27 23.00 7.00 -2 2 -27 27.30 7.90 -4 0 28 41.20 8.40 -4 0 28 49.90 6.00 4 0 -28 33.20 8.80 3 0 -28 261.87 17.00 -3 0 28 300.27 14.40 3 0 -28 286.67 17.60 -3 0 28 309.87 17.00 -2 0 28 118.19 8.30 2 0 -28 118.79 12.30 2 0 -28 126.89 11.70 -2 0 28 120.49 11.30 -1 0 28 2.20 3.80 1 0 -28 4.40 7.20 -1 0 28 1.00 7.20 0 0 28 8.20 3.60 0 0 -28 4.50 7.90 0 0 28 2.70 7.30 1 0 28 38.10 4.30 1 0 28 36.10 7.50 -1 0 -28 27.60 8.80 2 0 28 297.37 13.60 2 0 28 310.67 18.10 3 0 28 61.69 9.00 -4 -1 28 28.00 9.60 -4 -1 28 38.00 6.60 -4 1 28 28.60 8.30 -4 1 28 27.10 5.70 -3 -1 28 2.40 4.60 -3 -1 28 -1.10 6.50 3 -1 -28 3.00 9.70 3 1 -28 6.80 7.70 -3 1 28 -0.60 4.70 -3 1 28 0.00 7.00 3 1 -28 -3.20 6.90 -2 -1 28 38.40 5.30 2 -1 -28 39.40 8.70 -2 -1 28 45.60 8.00 2 1 -28 51.99 8.60 -2 1 28 39.00 5.50 -2 1 28 51.39 8.60 2 1 -28 42.80 8.60 1 -1 -28 9.10 8.20 -1 -1 28 6.30 6.60 -1 -1 28 11.10 4.00 1 1 -28 7.70 7.50 -1 1 28 10.80 7.20 -1 1 28 8.50 4.10 1 1 -28 12.30 7.00 0 -1 28 -2.00 6.20 0 -1 -28 -3.30 7.90 0 -1 28 -0.40 3.50 0 1 28 0.00 3.70 0 1 -28 -0.80 7.00 0 1 -28 0.80 7.60 0 1 28 -1.10 6.70 1 -1 28 5.00 3.50 1 -1 28 -0.10 6.60 -1 -1 -28 -2.70 7.00 1 1 28 1.20 3.70 -1 1 -28 -2.70 6.80 1 1 28 3.30 7.60 -1 1 -28 4.60 9.40 2 -1 28 -0.80 3.30 2 -1 28 -0.50 7.90 -2 -1 -28 3.20 9.70 -2 1 -28 -1.60 13.10 2 1 28 -1.60 8.60 _computing_structure_solution 'SHELXT 2014/4 (Sheldrick, 2014)' ; _shelx_hkl_checksum 35781 _shelx_res_file ; JTM541_0m_a.res created by SHELXL-2014/7 TITL JTM541_0m_a.res in P2(1)/c CELL 0.71073 10.8711 5.3815 21.1997 90.000 93.128 90.000 ZERR 4.000 0.0007 0.0003 0.0013 0.000 0.001 0.000 LATT 1 SYMM -X, 1/2+Y, 1/2-Z SFAC C H N O S UNIT 60 52 4 4 4 REM Old TITL JTM541_0m in P2(1)/c REM SHELXT solution in P2(1)/c REM R1 0.107, Rweak 0.002, Alpha 0.022, Orientation as input REM Formula found by SHELXT: C15 N O S L.S. 5 ACTA 58 BOND $H FMAP 2 PLAN 5 MPLA C1 > C6 MPLA C10 > C14 CONF EQIV $1 -x+2, y+1/2, -z+3/2 HTAB C7 O1_$1 EQIV $2 x, y+1, z HTAB C7 O1_$2 SIZE 0.154 0.186 0.31 TEMP -123 WGHT 0.071100 0.073400 FVAR 0.73471 S1 5 1.011225 0.518674 0.642709 11.00000 0.01580 0.03437 = 0.02528 0.00452 -0.00034 -0.00305 O1 4 0.820141 0.062551 0.727808 11.00000 0.02434 0.02590 = 0.02823 0.00875 -0.00138 -0.00146 N1 3 0.770439 0.224546 0.630871 11.00000 0.01770 0.01690 = 0.02150 -0.00059 -0.00059 -0.00139 C1 1 0.786686 0.404350 0.583073 11.00000 0.01919 0.01812 = 0.01783 -0.00252 0.00189 0.00245 C2 1 0.696289 0.434541 0.533752 11.00000 0.02269 0.02439 = 0.02100 -0.00396 -0.00223 -0.00010 AFIX 43 H2 2 0.621620 0.343019 0.534236 11.00000 -1.20000 AFIX 0 C3 1 0.715047 0.596649 0.484387 11.00000 0.02964 0.03086 = 0.01890 -0.00246 -0.00332 0.00398 AFIX 43 H3 2 0.653738 0.613614 0.450984 11.00000 -1.20000 AFIX 0 C4 1 0.822736 0.734132 0.483481 11.00000 0.03433 0.03017 = 0.02089 0.00544 0.00513 0.00199 AFIX 43 H4 2 0.835871 0.843546 0.449331 11.00000 -1.20000 AFIX 0 C5 1 0.910956 0.710872 0.532666 11.00000 0.02428 0.03176 = 0.02633 0.00389 0.00602 -0.00264 AFIX 43 H5 2 0.983902 0.808035 0.532533 11.00000 -1.20000 AFIX 0 C6 1 0.894435 0.547009 0.582423 11.00000 0.01714 0.02447 = 0.01976 -0.00108 0.00194 0.00217 C7 1 0.909028 0.457099 0.704941 11.00000 0.01995 0.02194 = 0.01858 0.00092 -0.00061 -0.00098 AFIX 23 H7A 2 0.957867 0.429881 0.745137 11.00000 -1.20000 H7B 2 0.854907 0.602597 0.710404 11.00000 -1.20000 AFIX 0 C8 1 0.831349 0.230972 0.689586 11.00000 0.01572 0.01948 = 0.02203 0.00058 0.00114 0.00342 C9 1 0.684273 0.019172 0.618620 11.00000 0.01946 0.01452 = 0.02758 -0.00322 0.00028 -0.00017 AFIX 23 H9A 2 0.716601 -0.129589 0.641451 11.00000 -1.20000 H9B 2 0.681419 -0.019294 0.572897 11.00000 -1.20000 AFIX 0 C10 1 0.554137 0.066594 0.637732 11.00000 0.01871 0.01666 = 0.01996 0.00208 -0.00099 0.00082 C11 1 0.522114 0.266247 0.674901 11.00000 0.02391 0.02344 = 0.02418 -0.00220 -0.00137 0.00171 AFIX 43 H11 2 0.582818 0.385401 0.687873 11.00000 -1.20000 AFIX 0 C12 1 0.402307 0.293526 0.693300 11.00000 0.03015 0.03447 = 0.02279 -0.00078 0.00504 0.00966 AFIX 43 H12 2 0.381271 0.431197 0.718611 11.00000 -1.20000 AFIX 0 C13 1 0.313398 0.120135 0.674779 11.00000 0.02175 0.04099 = 0.02831 0.01151 0.00555 0.00481 AFIX 43 H13 2 0.231357 0.138748 0.687355 11.00000 -1.20000 AFIX 0 C14 1 0.344208 -0.080032 0.637970 11.00000 0.02176 0.03057 = 0.04295 0.00613 -0.00135 -0.00513 AFIX 43 H14 2 0.283458 -0.199834 0.625515 11.00000 -1.20000 AFIX 0 C15 1 0.463535 -0.106068 0.619239 11.00000 0.02364 0.01958 = 0.03488 -0.00232 -0.00042 -0.00122 AFIX 43 H15 2 0.483922 -0.242982 0.593519 11.00000 -1.20000 AFIX 0 HKLF 4 REM JTM541_0m_a.res in P2(1)/c REM R1 = 0.0375 for 2731 Fo > 4sig(Fo) and 0.0453 for all 3318 data REM 163 parameters refined using 0 restraints END WGHT 0.0710 0.0731 REM Highest difference peak 0.431, deepest hole -0.188, 1-sigma level 0.059 Q1 1 0.9501 0.4908 0.6745 11.00000 0.05 0.43 Q2 1 0.7413 0.4196 0.5612 11.00000 0.05 0.43 Q3 1 0.9448 0.5291 0.6096 11.00000 0.05 0.42 Q4 1 0.6143 0.0503 0.6307 11.00000 0.05 0.41 Q5 1 0.8352 0.4972 0.5876 11.00000 0.05 0.37 ; _shelx_res_checksum 15778 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_occupancy S S1 1.01122(3) 0.51867(6) 0.64271(2) 0.02520(11) Uani d 1 O O1 0.82014(8) 0.06255(17) 0.72781(4) 0.0263(2) Uani d 1 N N1 0.77044(9) 0.22455(18) 0.63087(4) 0.0188(2) Uani d 1 C C1 0.78669(10) 0.4044(2) 0.58307(5) 0.0183(2) Uani d 1 C C2 0.69629(11) 0.4345(2) 0.53375(5) 0.0228(2) Uani d 1 H H2 0.6216 0.3430 0.5342 0.027 Uiso calc 1 C C3 0.71505(12) 0.5966(2) 0.48439(5) 0.0266(3) Uani d 1 H H3 0.6537 0.6136 0.4510 0.032 Uiso calc 1 C C4 0.82274(12) 0.7341(2) 0.48348(5) 0.0283(3) Uani d 1 H H4 0.8359 0.8435 0.4493 0.034 Uiso calc 1 C C5 0.91096(12) 0.7109(3) 0.53267(5) 0.0273(3) Uani d 1 H H5 0.9839 0.8080 0.5325 0.033 Uiso calc 1 C C6 0.89443(10) 0.5470(2) 0.58242(5) 0.0204(2) Uani d 1 C C7 0.90903(11) 0.4571(2) 0.70494(5) 0.0202(2) Uani d 1 H H7A 0.9579 0.4299 0.7451 0.024 Uiso calc 1 H H7B 0.8549 0.6026 0.7104 0.024 Uiso calc 1 C C8 0.83135(10) 0.2310(2) 0.68959(5) 0.0191(2) Uani d 1 C C9 0.68427(11) 0.0192(2) 0.61862(6) 0.0206(2) Uani d 1 H H9A 0.7166 -0.1296 0.6415 0.025 Uiso calc 1 H H9B 0.6814 -0.0193 0.5729 0.025 Uiso calc 1 C C10 0.55414(10) 0.0666(2) 0.63773(5) 0.0185(2) Uani d 1 C C11 0.52211(11) 0.2662(2) 0.67490(5) 0.0239(3) Uani d 1 H H11 0.5828 0.3854 0.6879 0.029 Uiso calc 1 C C12 0.40231(12) 0.2935(3) 0.69330(5) 0.0290(3) Uani d 1 H H12 0.3813 0.4312 0.7186 0.035 Uiso calc 1 C C13 0.31340(12) 0.1201(3) 0.67478(6) 0.0302(3) Uani d 1 H H13 0.2314 0.1387 0.6874 0.036 Uiso calc 1 C C14 0.34421(12) -0.0800(3) 0.63797(7) 0.0319(3) Uani d 1 H H14 0.2835 -0.1998 0.6255 0.038 Uiso calc 1 C C15 0.46353(11) -0.1061(2) 0.61924(6) 0.0261(3) Uani d 1 H H15 0.4839 -0.2430 0.5935 0.031 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 0.01580(17) 0.0344(2) 0.02528(17) -0.00305(11) -0.00034(12) 0.00452(11) O1 0.0243(4) 0.0259(5) 0.0282(4) -0.0015(4) -0.0014(3) 0.0087(3) N1 0.0177(4) 0.0169(5) 0.0215(4) -0.0014(4) -0.0006(3) -0.0006(3) C1 0.0192(5) 0.0181(5) 0.0178(5) 0.0024(4) 0.0019(4) -0.0025(4) C2 0.0227(6) 0.0244(6) 0.0210(5) -0.0001(5) -0.0022(4) -0.0040(4) C3 0.0296(6) 0.0309(7) 0.0189(5) 0.0040(5) -0.0033(5) -0.0025(5) C4 0.0343(7) 0.0302(7) 0.0209(5) 0.0020(5) 0.0051(5) 0.0054(5) C5 0.0243(6) 0.0318(7) 0.0263(6) -0.0026(5) 0.0060(5) 0.0039(5) C6 0.0171(5) 0.0245(6) 0.0198(5) 0.0022(4) 0.0019(4) -0.0011(4) C7 0.0200(5) 0.0219(6) 0.0186(5) -0.0010(4) -0.0006(4) 0.0009(4) C8 0.0157(5) 0.0195(6) 0.0220(5) 0.0034(4) 0.0011(4) 0.0006(4) C9 0.0195(6) 0.0145(5) 0.0276(6) -0.0002(4) 0.0003(4) -0.0032(4) C10 0.0187(5) 0.0167(5) 0.0200(5) 0.0008(4) -0.0010(4) 0.0021(4) C11 0.0239(6) 0.0234(6) 0.0242(5) 0.0017(5) -0.0014(4) -0.0022(4) C12 0.0302(7) 0.0345(7) 0.0228(5) 0.0097(6) 0.0050(5) -0.0008(5) C13 0.0218(6) 0.0410(8) 0.0283(6) 0.0048(5) 0.0055(5) 0.0115(6) C14 0.0218(6) 0.0306(7) 0.0430(7) -0.0051(5) -0.0014(5) 0.0061(6) C15 0.0236(6) 0.0196(6) 0.0349(6) -0.0012(5) -0.0004(5) -0.0023(5) 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 C6 S1 C7 95.66(5) C8 N1 C1 123.74(9) C8 N1 C9 116.79(9) C1 N1 C9 119.46(9) C6 C1 C2 118.72(10) C6 C1 N1 121.15(9) C2 C1 N1 120.07(10) C3 C2 C1 120.60(11) C3 C2 H2 119.7 C1 C2 H2 119.7 C4 C3 C2 120.38(11) C4 C3 H3 119.8 C2 C3 H3 119.8 C5 C4 C3 119.52(11) C5 C4 H4 120.2 C3 C4 H4 120.2 C4 C5 C6 121.00(12) C4 C5 H5 119.5 C6 C5 H5 119.5 C5 C6 C1 119.76(10) C5 C6 S1 119.15(9) C1 C6 S1 121.08(9) C8 C7 S1 110.56(8) C8 C7 H7A 109.5 S1 C7 H7A 109.5 C8 C7 H7B 109.5 S1 C7 H7B 109.5 H7A C7 H7B 108.1 O1 C8 N1 121.21(10) O1 C8 C7 121.93(10) N1 C8 C7 116.84(9) N1 C9 C10 115.07(9) N1 C9 H9A 108.5 C10 C9 H9A 108.5 N1 C9 H9B 108.5 C10 C9 H9B 108.5 H9A C9 H9B 107.5 C11 C10 C15 118.70(11) C11 C10 C9 123.32(10) C15 C10 C9 117.92(10) C12 C11 C10 120.65(12) C12 C11 H11 119.7 C10 C11 H11 119.7 C13 C12 C11 120.02(12) C13 C12 H12 120.0 C11 C12 H12 120.0 C14 C13 C12 119.89(12) C14 C13 H13 120.1 C12 C13 H13 120.1 C13 C14 C15 120.04(12) C13 C14 H14 120.0 C15 C14 H14 120.0 C14 C15 C10 120.69(12) C14 C15 H15 119.7 C10 C15 H15 119.7 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance S1 C6 1.7583(11) S1 C7 1.8013(12) O1 C8 1.2262(14) N1 C8 1.3781(13) N1 C1 1.4191(14) N1 C9 1.4628(14) C1 C6 1.4012(16) C1 C2 1.4047(15) C2 C3 1.3860(18) C2 H2 0.9500 C3 C4 1.3859(19) C3 H3 0.9500 C4 C5 1.3833(16) C4 H4 0.9500 C5 C6 1.3940(17) C5 H5 0.9500 C7 C8 1.5066(16) C7 H7A 0.9900 C7 H7B 0.9900 C9 C10 1.5144(16) C9 H9A 0.9900 C9 H9B 0.9900 C10 C11 1.3880(16) C10 C15 1.3947(16) C11 C12 1.3876(17) C11 H11 0.9500 C12 C13 1.3848(19) C12 H12 0.9500 C13 C14 1.382(2) C13 H13 0.9500 C14 C15 1.3843(18) C14 H14 0.9500 C15 H15 0.9500 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 C7 H7A O1 2_756 0.99 2.55 3.2504(14) 128 C7 H7B O1 1_565 0.99 2.53 3.4403(15) 152 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 C8 N1 C1 C6 23.43(16) C9 N1 C1 C6 -156.89(11) C8 N1 C1 C2 -159.32(11) C9 N1 C1 C2 20.36(15) C6 C1 C2 C3 1.99(17) N1 C1 C2 C3 -175.32(11) C1 C2 C3 C4 -0.93(19) C2 C3 C4 C5 -0.81(19) C3 C4 C5 C6 1.48(19) C4 C5 C6 C1 -0.40(19) C4 C5 C6 S1 178.35(10) C2 C1 C6 C5 -1.33(17) N1 C1 C6 C5 175.96(11) C2 C1 C6 S1 179.95(9) N1 C1 C6 S1 -2.77(15) C7 S1 C6 C5 147.46(11) C7 S1 C6 C1 -33.80(10) C6 S1 C7 C8 57.87(9) C1 N1 C8 O1 -175.23(10) C9 N1 C8 O1 5.09(15) C1 N1 C8 C7 6.40(15) C9 N1 C8 C7 -173.29(10) S1 C7 C8 O1 131.04(10) S1 C7 C8 N1 -50.60(12) C8 N1 C9 C10 88.08(12) C1 N1 C9 C10 -91.62(12) N1 C9 C10 C11 -12.01(16) N1 C9 C10 C15 170.98(10) C15 C10 C11 C12 0.00(17) C9 C10 C11 C12 -176.99(11) C10 C11 C12 C13 0.24(18) C11 C12 C13 C14 0.01(18) C12 C13 C14 C15 -0.51(19) C13 C14 C15 C10 0.75(19) C11 C10 C15 C14 -0.49(18) C9 C10 C15 C14 176.66(11) _cod_database_fobs_code 2241371