#------------------------------------------------------------------------------ #$Date: 2020-02-22 08:09:26 +0200 (Sat, 22 Feb 2020) $ #$Revision: 248401 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/55/73/1557369.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_1557369 loop_ _publ_author_name 'Narvekar, Kedar U.' 'Srinivasan, Bikshandarkoil R.' _publ_section_title ; 2-Aminoanilinium 4-methylbenzenesulfonate ; _journal_coeditor_code HB4337 _journal_issue 2 _journal_name_full IUCrData _journal_page_first x200230 _journal_paper_doi 10.1107/S2414314620002308 _journal_volume 5 _journal_year 2020 _chemical_formula_iupac 'C6 H9 N2 +, C7 H7 O3 S -' _chemical_formula_moiety 'C6 H9 N2 +, C7 H7 O3 S -' _chemical_formula_sum 'C13 H16 N2 O3 S' _chemical_formula_weight 280.34 _chemical_name_systematic ; 2-Aminoanilinium 4-methylbenzenesulfonate ; _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2yn' _space_group_name_H-M_alt 'P 1 21/n 1' _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary dual _audit_creation_method SHELXL-2018/3 _cell_angle_alpha 90 _cell_angle_beta 102.3490(10) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 14.6392(5) _cell_length_b 5.7111(2) _cell_length_c 17.5295(6) _cell_measurement_reflns_used 7623 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 30.17 _cell_measurement_theta_min 2.85 _cell_volume 1431.66(9) _computing_cell_refinement ; SAINT (Bruker, 2019) ; _computing_data_collection ; APEX3 (Bruker, 2019) ; _computing_data_reduction ; SAINT (Bruker, 2019) ; _computing_molecular_graphics ; OLEX2 (Dolomanov et al., 2009) and shelXle (H\"ubschle et al., 2011) ; _computing_publication_material ; shelXle (H\"ubschle et al., 2011) ; _computing_structure_refinement ; SHELXL2018 (Sheldrick, 2015) ; _computing_structure_solution ; SHELXT2014 (Sheldrick, 2008) ; _diffrn_ambient_temperature 293(2) _diffrn_measured_fraction_theta_full 0.997 _diffrn_measured_fraction_theta_max 0.997 _diffrn_measurement_device_type 'Bruker D8 Quest ECO' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0265 _diffrn_reflns_av_unetI/netI 0.0201 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_h_min -20 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_k_min -8 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_number 22028 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 30.533 _diffrn_reflns_theta_min 2.849 _diffrn_source 'Sealed Tube' _diffrn_standards_decay_% 0 _diffrn_standards_interval_count 0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.231 _exptl_absorpt_correction_T_max 0.7461 _exptl_absorpt_correction_T_min 0.6822 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; (SADABS; Krause et al., 2015) ; _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.301 _exptl_crystal_description block _exptl_crystal_F_000 592 _exptl_crystal_size_max 0.453 _exptl_crystal_size_mid 0.372 _exptl_crystal_size_min 0.328 _refine_diff_density_max 0.205 _refine_diff_density_min -0.306 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.062 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 182 _refine_ls_number_reflns 4362 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.062 _refine_ls_R_factor_all 0.0628 _refine_ls_R_factor_gt 0.0424 _refine_ls_shift/su_max 0.010 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0529P)^2^+0.3765P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1099 _refine_ls_wR_factor_ref 0.1271 _reflns_number_gt 3253 _reflns_number_total 4362 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file hb4337sup1.cif _cod_data_source_block I _cod_original_sg_symbol_H-M 'P 21/n' _cod_database_code 1557369 _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 0.902 _shelx_estimated_absorpt_t_max 0.928 _shelx_hkl_file ; 2 0 0 529.85 7.90 2 0 0 517.55 8.90 -2 0 0 533.55 9.30 3 0 0 0.00 0.30 -3 0 0 -0.10 0.30 -3 0 0 -0.10 0.20 3 0 0 0.80 0.50 3 0 0 1.10 0.40 -3 0 0 0.50 0.40 -3 0 0 1.10 0.40 -5 0 0 0.50 0.50 5 0 0 0.90 0.40 5 0 0 1.20 0.30 -5 0 0 0.60 0.30 6 0 0 203.68 4.00 6 0 0 197.78 5.10 -6 0 0 200.58 4.00 -6 0 0 201.88 5.30 -7 0 0 0.20 0.40 7 0 0 0.70 0.40 -7 0 0 -0.30 0.30 7 0 0 0.00 0.50 8 0 0 414.66 7.40 -8 0 0 420.06 8.10 -8 0 0 416.36 9.40 8 0 0 417.76 9.30 9 0 0 1.50 0.80 -9 0 0 1.10 0.80 9 0 0 0.90 0.40 -9 0 0 0.30 0.40 10 0 0 912.61 14.90 10 0 0 924.51 17.70 -10 0 0 913.51 17.90 -10 0 0 890.11 14.80 11 0 0 3.30 1.20 11 0 0 1.70 0.70 -11 0 0 4.90 1.40 -12 0 0 23.20 2.90 12 0 0 23.10 2.90 -14 0 0 11.50 2.40 14 0 0 13.30 2.50 15 0 0 -0.50 1.30 -15 0 0 1.00 1.40 16 0 0 23.30 3.60 -16 0 0 21.50 3.40 17 0 0 -0.20 1.50 -17 0 0 2.00 1.80 18 0 0 7.40 2.50 -18 0 0 7.00 2.40 19 0 0 -0.30 1.80 -19 0 0 1.60 1.90 -20 0 0 1.90 1.90 20 0 0 -2.50 1.60 0 -1 0 0.50 0.20 0 -1 0 0.50 0.30 0 1 0 0.20 0.20 0 1 0 0.00 0.20 0 1 0 0.40 0.20 1 -1 0 1196.28 18.00 -1 -1 0 1155.68 18.10 1 -1 0 1168.28 17.70 -1 -1 0 1163.58 17.90 1 -1 0 1197.68 17.90 -1 -1 0 1165.28 17.80 -1 -1 0 1195.78 18.00 1 1 0 1170.98 17.90 -1 1 0 1195.08 18.00 -1 1 0 1206.18 17.90 -1 1 0 1197.08 17.80 1 1 0 1189.18 18.20 1 1 0 1174.98 17.80 -3 -1 0 1872.51 28.20 3 -1 0 1920.41 28.40 -3 -1 0 1846.82 28.20 -3 -1 0 1838.82 28.20 3 -1 0 1854.51 28.30 -3 1 0 1821.02 28.20 3 1 0 1921.21 28.40 -3 1 0 1810.32 28.20 3 1 0 1845.42 28.20 3 1 0 1864.41 28.20 4 -1 0 2011.60 30.20 -4 -1 0 1881.01 29.90 -4 -1 0 1962.10 30.10 -4 -1 0 1930.51 29.80 4 -1 0 1961.20 30.10 -4 1 0 1926.41 30.00 -4 1 0 1990.10 31.00 4 1 0 2002.40 29.90 4 1 0 1934.81 30.00 5 -1 0 306.47 6.60 -5 -1 0 297.77 6.20 -5 -1 0 299.07 6.60 5 -1 0 300.47 6.60 5 1 0 309.77 6.30 5 1 0 307.67 6.60 -5 1 0 293.77 6.60 -6 -1 0 836.52 14.90 6 -1 0 823.72 15.90 6 1 0 822.92 14.80 -6 1 0 839.32 15.40 6 1 0 841.62 14.30 7 -1 0 2837.12 44.00 -7 -1 0 2774.72 44.00 7 -1 0 2837.52 44.20 7 1 0 2864.81 44.00 7 1 0 2826.72 43.10 -7 1 0 2860.21 44.30 8 -1 0 704.83 14.00 -8 -1 0 725.83 14.20 8 1 0 742.93 13.20 8 1 0 708.33 14.00 -8 1 0 736.43 14.40 9 -1 0 7.70 1.40 -9 -1 0 8.80 1.50 9 1 0 5.60 1.20 9 1 0 6.10 1.10 -9 1 0 7.30 1.50 10 -1 0 18.80 2.20 -10 -1 0 19.00 2.00 10 1 0 21.60 2.20 -10 1 0 18.10 2.20 10 1 0 19.20 3.00 11 -1 0 27.90 2.70 -11 -1 0 30.90 2.70 11 1 0 26.30 2.20 11 1 0 31.10 2.80 -11 1 0 31.70 2.90 -12 -1 0 418.26 12.30 12 -1 0 445.26 15.30 12 1 0 447.16 16.40 -12 1 0 435.96 16.10 12 1 0 437.36 9.50 -13 -1 0 2.30 1.50 13 1 0 1.80 1.20 13 1 0 4.30 1.80 -13 1 0 5.10 1.70 14 -1 0 27.80 3.10 -14 -1 0 27.30 3.10 14 1 0 30.20 3.20 -14 1 0 27.60 3.30 14 1 0 32.00 2.50 -15 -1 0 9.00 2.20 15 -1 0 5.40 1.90 15 1 0 5.10 1.30 15 1 0 3.60 1.50 -15 1 0 7.30 2.20 16 -1 0 5.00 1.80 -16 -1 0 6.70 2.30 -16 1 0 7.20 2.00 16 1 0 8.60 1.40 16 1 0 5.60 2.00 -17 -1 0 2.40 1.90 17 1 0 3.20 2.80 18 -1 0 4.80 2.10 -18 -1 0 5.40 2.10 18 1 0 1.20 1.80 18 1 0 1.20 2.00 -18 1 0 2.90 1.80 19 -1 0 -0.50 1.90 -19 -1 0 0.60 1.90 -19 1 0 -2.90 1.70 19 1 0 0.50 1.80 20 -1 0 -0.60 1.60 -20 -1 0 1.20 2.10 20 1 0 -1.60 1.90 -20 1 0 1.50 1.90 0 -2 0 503.35 8.90 0 -2 0 468.35 9.00 0 -2 0 496.25 8.60 0 2 0 471.65 8.50 0 2 0 485.35 9.10 0 2 0 484.75 8.80 1 -2 0 4.60 0.80 1 -2 0 6.80 0.80 -1 -2 0 6.40 0.70 1 -2 0 4.30 0.70 -1 -2 0 6.40 0.80 -1 2 0 5.00 0.80 1 2 0 4.80 0.90 -1 2 0 5.50 0.80 1 2 0 6.20 0.80 1 2 0 4.90 0.70 2 -2 0 2.40 0.50 -2 -2 0 1.50 0.50 2 -2 0 1.30 0.50 -2 -2 0 1.30 0.50 2 -2 0 2.00 0.50 2 2 0 2.10 0.60 2 2 0 1.60 0.50 -2 2 0 1.60 0.50 -2 2 0 1.40 0.50 3 -2 0 0.40 0.40 -3 -2 0 0.40 0.50 3 -2 0 0.50 0.50 -3 -2 0 0.60 0.40 3 -2 0 0.90 0.50 3 2 0 1.10 0.50 3 2 0 1.80 0.50 -3 2 0 -0.30 0.30 3 2 0 0.80 0.50 -4 -2 0 909.61 15.60 4 -2 0 922.71 15.80 4 -2 0 891.01 14.30 4 -2 0 915.71 15.70 4 2 0 919.21 16.10 4 2 0 923.01 15.70 -4 2 0 907.91 14.40 -5 -2 0 266.67 6.40 5 -2 0 283.77 6.90 5 -2 0 272.67 6.60 5 2 0 262.97 6.90 6 -2 0 1001.50 17.80 6 -2 0 1005.20 17.80 -6 -2 0 966.20 17.80 6 2 0 1004.60 17.80 6 2 0 1015.40 17.70 7 -2 0 22.00 2.00 7 -2 0 23.70 2.00 -7 -2 0 25.30 2.00 7 2 0 23.70 2.00 7 2 0 20.90 1.90 8 -2 0 171.58 5.70 -8 -2 0 179.78 5.80 8 -2 0 182.68 5.80 8 2 0 179.98 5.60 -8 2 0 181.08 5.90 8 2 0 181.88 5.70 9 -2 0 48.50 3.10 9 -2 0 48.20 3.10 -9 -2 0 47.40 3.10 9 2 0 48.00 3.10 -9 2 0 44.30 3.20 9 2 0 52.89 3.00 -10 -2 0 364.66 9.70 10 -2 0 373.06 9.90 10 2 0 387.16 9.30 10 2 0 376.36 9.80 -10 2 0 378.56 10.10 11 -2 0 114.49 5.20 -11 -2 0 112.39 5.10 11 2 0 113.19 4.70 11 2 0 107.79 5.10 -11 2 0 112.69 5.30 12 -2 0 9.70 2.20 -12 -2 0 11.70 2.40 12 2 0 10.40 1.80 12 2 0 12.40 2.30 -12 2 0 12.60 2.40 -13 -2 0 40.50 3.60 13 -2 0 45.20 3.80 13 2 0 40.10 3.20 13 2 0 43.80 3.70 -13 2 0 45.10 3.90 14 -2 0 46.90 4.10 -14 -2 0 44.90 4.00 -14 2 0 45.10 4.10 14 2 0 45.60 3.90 14 2 0 44.90 3.40 15 -2 0 11.70 2.60 -15 -2 0 15.80 3.00 15 2 0 18.10 3.10 -15 2 0 16.40 3.00 15 2 0 14.60 2.40 16 -2 0 5.10 2.10 -16 -2 0 5.20 2.10 -16 2 0 7.00 2.20 16 2 0 2.80 1.80 16 2 0 8.10 2.40 17 -2 0 2.50 1.80 -17 -2 0 -0.30 2.00 -17 2 0 1.50 2.00 17 2 0 3.50 2.10 17 2 0 2.30 2.80 -18 -2 0 0.20 1.90 18 -2 0 -2.20 1.70 18 2 0 -1.10 1.30 -18 2 0 -0.80 1.70 18 2 0 1.20 2.10 -19 -2 0 0.70 2.00 19 -2 0 1.30 2.00 19 2 0 0.70 1.80 -19 2 0 -1.80 1.90 19 2 0 3.30 2.40 0 -3 0 0.90 0.50 0 -3 0 1.40 1.00 0 3 0 -1.20 0.60 1 -3 0 86.09 3.00 -1 -3 0 82.09 2.80 1 -3 0 76.49 4.60 -1 3 0 79.49 3.70 1 3 0 78.19 3.40 -2 -3 0 0.30 0.50 2 -3 0 0.80 0.60 -2 -3 0 0.50 0.50 2 -3 0 0.10 0.50 -2 3 0 -0.60 0.50 2 3 0 -0.90 0.60 3 -3 0 0.30 0.70 -3 -3 0 0.00 0.50 -3 -3 0 0.70 0.50 3 -3 0 0.80 0.60 3 3 0 0.20 0.70 -3 3 0 -0.30 0.50 4 -3 0 18.40 1.70 -4 -3 0 18.70 1.60 4 -3 0 18.30 1.80 -4 -3 0 17.50 1.70 4 3 0 20.40 1.90 -4 3 0 16.70 1.40 -5 -3 0 115.19 4.20 5 -3 0 109.29 3.80 5 -3 0 120.19 4.20 5 -3 0 110.79 4.20 -5 -3 0 111.49 4.00 -5 3 0 110.79 3.30 5 3 0 111.79 4.50 6 -3 0 60.39 3.20 -6 -3 0 65.39 3.10 -6 -3 0 59.99 3.10 6 -3 0 60.79 3.20 6 -3 0 54.69 2.10 -6 3 0 58.59 2.10 6 3 0 59.09 3.40 6 3 0 61.99 3.10 7 -3 0 26.80 2.50 -7 -3 0 28.40 2.30 -7 -3 0 29.10 2.50 7 -3 0 26.70 2.40 7 3 0 30.40 2.60 7 3 0 27.30 2.40 8 -3 0 227.88 6.90 8 -3 0 223.38 7.10 -8 -3 0 228.58 6.80 8 3 0 221.48 7.00 8 3 0 215.38 7.10 -9 -3 0 49.00 3.30 9 -3 0 46.60 3.30 9 -3 0 38.30 3.20 9 3 0 43.50 3.40 -9 3 0 50.09 3.40 9 3 0 46.20 3.30 10 -3 0 14.00 2.30 10 -3 0 12.00 3.50 -10 -3 0 14.00 2.20 10 3 0 11.10 2.20 10 3 0 12.60 2.10 -10 3 0 12.10 2.30 11 -3 0 89.19 4.90 -11 -3 0 85.89 5.20 11 -3 0 83.59 4.90 11 3 0 89.79 4.70 -11 3 0 94.49 5.10 11 3 0 87.79 4.80 -12 -3 0 8.00 2.00 12 -3 0 7.20 1.90 12 3 0 8.00 1.90 12 3 0 4.40 3.10 -12 3 0 6.20 1.90 13 -3 0 32.60 3.40 -13 -3 0 32.60 3.40 -13 3 0 33.20 3.60 13 3 0 31.40 3.40 13 3 0 33.80 3.70 -14 -3 0 28.50 3.60 14 -3 0 35.30 3.90 -14 3 0 29.30 3.80 14 3 0 30.70 3.60 14 3 0 30.60 3.50 15 -3 0 18.10 3.20 -15 -3 0 12.30 2.60 15 3 0 16.60 2.70 -15 3 0 14.40 3.00 15 3 0 13.70 2.60 -16 -3 0 7.00 2.20 16 -3 0 14.20 2.80 -16 3 0 10.30 3.10 16 3 0 7.60 2.60 16 3 0 11.80 2.60 -17 -3 0 9.00 2.70 17 -3 0 10.60 2.90 17 3 0 13.70 3.40 -17 3 0 7.80 2.50 17 3 0 9.40 2.40 -18 -3 0 44.60 4.90 18 -3 0 35.90 4.70 18 3 0 40.40 4.90 18 3 0 39.20 4.00 -18 3 0 36.20 4.80 -19 -3 0 -1.90 2.10 19 -3 0 -1.20 1.80 19 3 0 0.80 2.40 19 3 0 -1.20 2.10 -19 3 0 1.20 2.50 0 -4 0 170.68 5.50 0 -4 0 179.88 5.10 0 4 0 168.68 5.70 1 -4 0 237.68 6.70 -1 -4 0 235.48 6.70 -1 -4 0 240.48 6.10 1 -4 0 240.68 6.20 1 4 0 239.78 7.10 -1 4 0 229.08 6.70 -2 -4 0 10.70 1.50 2 -4 0 10.70 1.60 2 -4 0 8.30 1.50 -2 -4 0 8.20 1.60 -2 4 0 7.00 1.30 2 4 0 7.20 1.60 3 -4 0 66.39 3.50 -3 -4 0 71.59 3.20 3 -4 0 65.39 3.20 -3 -4 0 74.19 3.60 3 4 0 67.89 3.90 -3 4 0 71.79 3.40 -4 -4 0 269.97 7.50 4 -4 0 269.87 7.60 -4 -4 0 272.67 7.10 4 -4 0 279.47 7.30 -4 4 0 270.17 6.90 5 -4 0 3.80 1.20 -5 -4 0 3.30 1.30 5 -4 0 4.90 1.30 -5 -4 0 4.40 1.30 5 4 0 4.30 1.70 -5 4 0 2.60 1.10 -6 -4 0 40.10 3.10 -6 -4 0 44.00 2.90 6 -4 0 43.70 3.20 6 -4 0 43.30 3.00 6 4 0 36.40 3.40 7 -4 0 79.29 4.10 7 -4 0 77.19 4.30 -7 -4 0 83.09 4.10 -7 -4 0 84.89 4.30 -7 4 0 78.99 3.10 7 4 0 73.99 5.80 8 -4 0 5.60 2.00 -8 -4 0 7.00 1.80 -8 -4 0 9.80 1.80 8 -4 0 6.80 1.70 8 4 0 6.70 2.00 -9 -4 0 113.79 5.10 9 -4 0 100.49 5.20 9 -4 0 113.69 5.50 -9 -4 0 118.79 5.50 9 4 0 110.89 5.70 9 4 0 113.99 5.40 -10 -4 0 -0.60 1.40 10 -4 0 1.70 1.40 -10 -4 0 0.00 1.30 10 -4 0 1.60 1.50 10 4 0 1.90 1.70 -10 4 0 2.80 1.40 10 4 0 2.80 1.50 11 -4 0 8.90 2.30 11 -4 0 8.90 2.20 -11 -4 0 6.30 1.90 -11 -4 0 8.70 2.10 11 4 0 7.20 2.00 -11 4 0 7.20 2.20 11 4 0 8.40 2.20 -12 -4 0 0.80 1.60 12 -4 0 2.00 1.60 12 -4 0 -0.10 1.40 -12 -4 0 1.90 1.50 12 4 0 1.30 1.60 -12 4 0 0.20 1.50 12 4 0 -1.00 1.20 13 -4 0 11.20 2.40 -13 -4 0 6.60 2.00 -13 -4 0 11.90 2.20 13 4 0 8.90 2.30 -13 4 0 9.70 2.50 13 4 0 9.10 2.40 14 -4 0 1.60 1.90 -14 -4 0 -2.20 1.40 -14 4 0 -1.00 1.30 14 4 0 -0.20 1.70 14 4 0 -3.90 1.50 15 -4 0 2.50 1.90 -15 -4 0 -1.80 1.60 15 4 0 -0.50 1.90 -15 4 0 -1.50 1.80 15 4 0 0.80 1.70 16 -4 0 7.20 2.30 -16 -4 0 7.00 2.20 16 4 0 11.20 2.90 -16 4 0 0.30 2.30 16 4 0 6.10 2.50 17 -4 0 17.00 3.70 -17 -4 0 22.10 3.80 17 4 0 20.90 3.80 17 4 0 18.00 3.60 -17 4 0 32.30 4.40 0 -5 0 1.20 1.00 0 -5 0 -0.40 1.20 0 5 0 -1.20 1.10 -1 -5 0 32.10 2.50 1 -5 0 32.10 2.90 1 -5 0 29.10 2.50 -1 -5 0 36.90 3.10 1 5 0 29.70 3.10 -1 5 0 31.80 3.00 2 -5 0 1.50 1.10 -2 -5 0 0.40 1.10 2 -5 0 -1.00 1.00 -2 -5 0 2.40 1.10 -2 5 0 1.00 1.20 2 5 0 -1.50 1.50 3 -5 0 4.40 1.60 3 -5 0 6.50 1.50 -3 -5 0 2.80 1.40 -3 -5 0 4.70 1.40 3 5 0 4.80 1.70 -3 5 0 6.10 1.60 4 -5 0 37.30 3.30 -4 -5 0 31.20 2.80 4 -5 0 33.90 2.80 -4 -5 0 35.30 3.30 -4 5 0 32.90 2.90 4 5 0 33.70 3.60 -5 -5 0 442.46 11.80 -5 -5 0 448.26 10.60 5 -5 0 442.16 10.90 5 5 0 448.16 12.40 -5 5 0 463.75 10.60 6 -5 0 45.00 3.70 -6 -5 0 43.80 3.20 6 -5 0 44.20 3.50 -6 -5 0 39.30 3.50 6 5 0 36.60 3.90 -6 5 0 43.20 2.90 -7 -5 0 32.40 3.30 7 -5 0 27.70 2.90 -7 -5 0 28.90 2.80 7 -5 0 38.50 3.60 7 5 0 24.00 3.20 -7 5 0 29.60 2.50 8 -5 0 58.39 4.30 -8 -5 0 51.69 3.70 8 -5 0 56.39 3.90 -8 -5 0 58.09 4.20 -8 5 0 54.79 2.90 8 5 0 57.09 4.50 -9 -5 0 2.20 1.50 9 -5 0 6.10 2.00 9 -5 0 5.40 1.80 -9 -5 0 5.30 1.80 9 5 0 2.20 1.90 10 -5 0 -1.30 1.40 -10 -5 0 1.00 1.20 10 -5 0 -0.20 1.20 -10 -5 0 3.10 1.80 10 5 0 0.40 1.70 -10 5 0 1.60 1.50 -11 -5 0 17.90 3.10 11 -5 0 14.60 2.70 -11 -5 0 11.00 2.30 11 -5 0 17.00 3.00 11 5 0 17.30 3.10 -11 5 0 18.80 3.20 -12 -5 0 12.10 2.50 12 -5 0 12.80 2.80 -12 -5 0 13.70 2.90 12 -5 0 13.10 2.70 12 5 0 12.00 2.90 -12 5 0 7.40 2.20 -13 -5 0 4.90 2.00 13 -5 0 -0.40 1.80 -13 -5 0 -2.50 2.50 13 5 0 1.80 3.00 -13 5 0 -0.60 1.80 14 -5 0 3.20 2.40 -14 -5 0 6.50 2.40 -14 -5 0 5.50 2.40 -14 5 0 5.10 2.50 14 5 0 4.40 2.40 15 -5 0 41.40 4.90 -15 -5 0 23.80 4.00 -15 -5 0 33.70 4.60 -15 5 0 33.00 4.60 15 5 0 40.80 4.90 -16 -5 0 1.80 2.40 -16 -5 0 -1.40 2.30 16 -5 0 0.10 2.50 16 5 0 4.70 2.40 -16 5 0 0.70 2.30 0 -6 0 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89.99 4.50 4 -4 4 97.59 4.60 4 4 4 92.29 4.80 -4 4 -4 89.79 3.80 5 -4 4 21.30 2.50 -5 -4 -4 14.50 2.20 5 -4 4 19.60 2.10 -5 -4 -4 20.00 2.20 5 4 4 21.40 2.70 -5 4 -4 15.50 2.00 -5 4 -4 17.60 2.10 -6 -4 -4 285.27 7.80 6 -4 4 292.07 9.30 -6 -4 -4 288.87 8.60 6 -4 4 287.97 7.70 -6 4 -4 272.47 6.80 -6 4 -4 299.77 7.90 6 4 4 290.27 9.40 -7 -4 -4 30.90 2.80 -7 -4 -4 19.10 2.80 7 -4 4 25.30 3.00 -7 4 -4 23.20 2.60 -7 4 -4 24.80 1.90 7 4 4 21.30 3.00 -8 -4 -4 4.90 1.50 8 -4 4 4.90 1.70 -8 -4 -4 7.20 1.90 8 4 4 5.00 1.50 -8 4 -4 4.20 1.50 8 4 4 6.60 1.90 -9 -4 -4 147.09 6.50 -9 -4 -4 142.39 6.40 9 -4 4 142.99 6.50 9 4 4 150.28 8.30 9 4 4 139.59 6.40 -9 4 -4 139.49 6.00 10 -4 4 111.69 5.90 -10 -4 -4 115.59 5.60 -10 -4 -4 116.29 6.00 10 4 4 114.39 6.00 10 4 4 121.29 5.40 -10 4 -4 113.69 5.60 11 -4 4 6.20 2.00 -11 -4 -4 6.60 2.00 -11 -4 -4 6.50 2.20 11 4 4 9.30 2.20 -11 4 -4 3.50 1.80 11 4 4 6.50 1.80 -12 -4 -4 5.40 2.10 12 -4 4 7.00 2.30 12 4 4 2.50 1.80 -12 4 -4 4.20 1.60 12 4 4 4.20 1.70 -13 -4 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10 -5 -4 17.90 2.80 -10 -5 4 19.60 3.00 10 5 -4 21.10 3.40 -10 5 4 21.40 1.90 -9 -5 4 7.70 2.10 9 -5 -4 5.20 1.70 9 -5 -4 4.90 1.90 -9 -5 4 4.30 1.50 -9 5 4 4.40 1.30 9 5 -4 2.30 2.20 -8 -5 4 44.10 2.80 -8 -5 4 49.40 4.00 8 -5 -4 53.69 4.00 8 -5 -4 44.40 4.30 -8 5 4 48.00 2.90 8 5 -4 46.70 4.20 7 -5 -4 7.80 1.90 -7 -5 4 5.00 1.20 7 -5 -4 5.90 1.80 -7 -5 4 5.70 1.70 7 5 -4 7.30 1.90 -7 5 4 6.60 1.50 -6 -5 4 28.10 2.10 6 -5 -4 29.40 3.00 -6 -5 4 23.30 2.90 6 -5 -4 28.20 3.00 6 5 -4 27.50 3.40 -6 5 4 31.90 2.80 -5 -5 4 52.09 3.80 -5 -5 4 44.40 3.60 5 -5 -4 53.69 3.50 -5 5 4 55.59 3.50 5 5 -4 50.29 4.10 4 -5 -4 45.50 3.50 -4 -5 4 49.50 2.40 4 -5 -4 50.19 3.30 -4 -5 4 47.00 3.60 -4 5 4 46.80 3.30 4 5 -4 48.20 3.80 -3 -5 4 0.40 0.70 3 -5 -4 0.30 1.10 -3 -5 4 -0.60 0.90 3 -5 -4 -1.50 1.00 -3 5 4 1.10 1.00 3 5 -4 1.00 1.20 2 -5 -4 42.60 3.30 -2 -5 4 46.20 2.20 2 -5 -4 46.60 3.10 -2 -5 4 49.20 3.50 -2 5 4 38.70 3.20 2 5 -4 43.60 3.70 1 -5 -4 4.30 1.40 -1 -5 4 5.80 1.60 1 -5 -4 10.70 2.00 -1 -5 4 5.80 1.00 -1 5 4 7.70 2.00 1 5 -4 6.10 2.90 0 -5 -4 12.80 2.10 0 -5 4 15.60 1.50 0 -5 -4 15.50 2.10 0 -5 4 18.30 2.40 0 5 4 17.80 3.10 0 5 -4 15.20 2.30 -1 -5 -4 -0.20 1.10 1 -5 4 1.10 1.00 1 -5 4 0.60 0.80 -1 -5 -4 0.80 1.10 -1 5 -4 -1.10 1.10 2 -5 4 314.77 8.70 -2 -5 -4 306.37 9.00 -2 -5 -4 299.97 8.10 2 -5 4 306.67 9.30 2 5 4 310.47 9.60 -2 5 -4 306.57 8.80 3 -5 4 62.09 4.20 -3 -5 -4 64.69 3.60 3 -5 4 59.99 3.10 -3 -5 -4 64.59 4.10 3 5 4 65.39 4.40 -3 5 -4 59.39 3.70 -4 -5 -4 1.90 1.50 4 -5 4 5.50 1.80 -4 -5 -4 1.10 1.20 4 -5 4 5.30 1.30 -4 5 -4 0.90 1.50 4 5 4 0.70 1.30 -5 -5 -4 198.08 7.30 5 -5 4 203.98 6.20 5 -5 4 208.98 7.70 -5 -5 -4 195.48 6.50 -5 5 -4 197.68 6.20 5 5 4 197.28 7.90 -5 5 -4 187.38 6.30 6 -5 4 2.70 1.60 -6 -5 -4 8.00 1.80 6 -5 4 5.90 1.50 -6 -5 -4 7.10 1.80 -6 5 -4 2.80 1.40 6 5 4 7.20 2.10 -6 5 -4 5.00 1.40 7 -5 4 1.70 1.30 -7 -5 -4 0.30 1.90 7 5 4 0.30 1.40 -7 5 -4 0.40 1.20 -7 5 -4 0.70 1.00 -8 -5 -4 4.80 1.70 8 -5 4 5.90 2.20 -8 -5 -4 7.30 1.80 8 5 4 5.30 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11 -6 -4 0.30 2.50 -11 -6 4 0.80 1.80 -11 -6 4 2.00 2.00 11 -6 -4 0.20 1.80 11 6 -4 2.80 2.20 -10 -6 4 0.60 2.00 10 -6 -4 -0.50 1.70 10 -6 -4 0.60 1.80 -10 -6 4 -0.30 1.60 10 6 -4 2.50 2.10 -10 6 4 -0.30 1.30 9 -6 -4 1.50 1.70 -9 -6 4 -1.30 1.40 9 -6 -4 -0.10 1.70 -9 -6 4 -2.40 1.20 -9 6 4 -2.60 1.20 9 6 -4 0.00 2.10 -8 -6 4 2.80 1.20 -8 -6 4 1.50 1.70 8 -6 -4 3.10 1.90 8 -6 -4 0.90 1.80 -8 6 4 1.50 1.40 8 6 -4 1.30 2.50 -7 -6 4 45.30 4.20 7 -6 -4 49.99 4.00 -7 -6 4 46.70 2.90 7 -6 -4 44.90 4.10 7 6 -4 41.40 4.50 -7 6 4 39.30 4.10 6 -6 -4 0.70 1.50 6 -6 -4 3.00 1.70 -6 -6 4 0.50 1.60 -6 -6 4 2.40 1.00 -6 6 4 3.50 1.60 6 6 -4 0.30 1.90 5 -6 -4 6.80 1.70 5 -6 -4 4.50 1.50 -5 -6 4 5.70 2.10 -5 -6 4 4.70 1.10 -5 6 4 3.50 1.60 5 6 -4 3.50 2.10 -4 -6 4 -0.90 0.80 -4 -6 4 2.90 1.50 4 -6 -4 -0.50 1.00 4 -6 -4 -0.80 1.20 -4 6 4 -0.30 1.10 4 6 -4 -1.50 1.60 -3 -6 4 8.80 2.10 -3 -6 4 5.50 1.60 3 -6 -4 7.10 1.90 3 -6 -4 4.90 2.10 3 6 -4 7.60 2.30 -3 6 4 5.70 1.80 2 -6 -4 33.40 3.20 -2 -6 4 35.70 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16.70 2.90 11 -3 9 14.10 2.50 -11 -3 -9 12.40 2.70 11 3 9 12.90 2.60 -11 3 -9 10.20 2.40 11 3 9 13.50 2.30 12 -3 9 2.30 1.90 12 3 9 1.20 1.30 12 3 9 -0.60 1.20 -12 3 -9 -0.40 1.40 13 -3 9 5.00 2.20 -13 -3 -9 5.00 2.10 13 3 9 7.30 2.20 13 3 9 6.90 2.30 -13 3 -9 7.10 2.30 -14 -3 -9 2.30 1.80 14 -3 9 0.40 1.70 14 3 9 0.10 1.90 14 3 9 -1.50 1.60 -15 -3 -9 5.60 2.40 15 -3 9 2.00 2.30 -15 3 -9 4.70 2.40 15 3 9 1.80 1.90 15 3 9 5.00 2.40 -17 -4 9 2.20 2.30 -17 -4 9 2.60 2.20 17 -4 -9 2.20 2.20 17 -4 -9 0.40 2.10 17 4 -9 -0.30 2.30 -17 4 9 7.60 2.40 -16 -4 9 0.10 1.90 16 -4 -9 0.40 2.10 16 -4 -9 3.50 2.00 16 4 -9 1.10 2.20 -15 -4 9 1.50 1.90 -15 -4 9 5.40 2.20 15 -4 -9 2.30 1.90 15 -4 -9 4.10 2.40 15 4 -9 5.00 3.20 14 -4 -9 4.80 2.00 -14 -4 9 3.40 1.90 14 -4 -9 -0.50 1.90 -14 -4 9 -3.10 2.20 14 4 -9 2.10 2.10 13 -4 -9 -0.70 1.50 -13 -4 9 -3.10 1.20 -13 -4 9 -2.70 1.20 13 -4 -9 -0.90 1.90 13 4 -9 -0.80 1.50 12 -4 -9 -0.30 1.30 -12 -4 9 -1.50 1.00 -12 -4 9 0.00 1.60 12 -4 -9 0.70 1.90 12 4 -9 1.90 1.70 -12 4 9 -0.20 0.90 11 -4 -9 55.19 4.70 11 -4 -9 62.49 3.80 -11 -4 9 59.49 3.10 -11 -4 9 54.69 4.40 -11 4 9 55.49 3.10 11 4 -9 58.69 4.50 10 -4 -9 1.50 1.30 10 -4 -9 2.20 1.60 -10 -4 9 -0.40 1.20 -10 -4 9 -0.90 0.80 10 4 -9 -0.70 1.20 -10 4 9 1.70 1.10 -9 -4 9 34.40 3.60 9 -4 -9 28.00 2.50 9 -4 -9 32.10 3.60 9 4 -9 28.70 3.20 -9 4 9 28.60 2.70 -8 -4 9 139.09 6.20 8 -4 -9 142.09 6.60 8 -4 -9 135.09 4.70 8 4 -9 130.49 6.30 -8 4 9 130.29 5.20 7 -4 -9 105.69 5.60 -7 -4 9 100.29 5.30 7 -4 -9 101.69 3.80 7 4 -9 108.29 5.60 -7 4 9 102.29 4.60 6 -4 -9 26.50 3.40 -6 -4 9 24.30 3.00 6 4 -9 28.20 3.20 -6 4 9 29.20 2.80 5 -4 -9 25.50 1.90 5 -4 -9 22.80 3.10 -5 -4 9 26.70 2.90 5 4 -9 25.90 3.20 -5 4 9 23.70 2.60 -4 -4 9 80.49 4.60 4 -4 -9 82.79 4.80 4 4 -9 77.19 4.50 -4 4 9 73.59 4.20 -3 -4 9 3.60 1.50 3 -4 -9 -0.30 1.70 -3 4 9 2.70 1.40 2 -4 -9 53.59 5.80 -2 -4 9 62.49 4.20 -2 4 9 59.89 4.00 2 4 -9 67.29 4.10 -1 -4 9 311.87 9.60 1 -4 -9 307.57 11.80 1 4 -9 317.87 9.10 -1 4 9 317.87 10.10 0 -4 9 7.60 1.90 0 -4 -9 10.50 2.30 0 4 9 11.10 2.40 0 4 -9 11.90 2.00 1 -4 9 21.40 2.90 -1 -4 -9 21.90 2.80 -1 4 -9 22.60 2.50 1 4 9 15.20 2.50 2 -4 9 168.18 6.80 -2 -4 -9 182.08 7.10 2 4 9 183.18 7.10 -2 4 -9 179.38 6.30 3 -4 9 82.89 4.90 -3 -4 -9 88.49 5.10 -3 -4 -9 88.69 3.10 -3 4 -9 92.39 4.40 3 4 9 99.89 5.20 4 -4 9 27.20 3.10 -4 -4 -9 27.30 3.10 -4 4 -9 25.90 2.60 -4 4 -9 26.90 2.00 4 4 9 27.20 3.10 -5 -4 -9 41.70 3.70 -5 -4 -9 39.60 2.50 5 -4 9 44.30 3.70 -5 4 -9 42.80 3.00 5 4 9 41.20 3.70 -5 4 -9 42.10 2.60 -6 -4 -9 38.20 2.60 6 -4 9 43.90 3.80 -6 -4 -9 44.30 4.00 -6 4 -9 42.30 2.90 6 4 9 35.60 3.70 -6 4 -9 35.30 2.70 7 -4 9 2.40 1.30 -7 -4 -9 1.20 1.00 -7 -4 -9 0.40 1.50 -7 4 -9 1.30 1.00 7 4 9 -0.90 1.20 -7 4 -9 2.10 1.00 -8 -4 -9 80.69 4.10 -8 -4 -9 85.39 5.60 8 -4 9 85.69 5.40 8 -4 9 80.69 3.60 -8 4 -9 80.99 3.40 8 4 9 81.69 3.90 -8 4 -9 85.29 4.40 8 4 9 87.39 5.50 -9 -4 -9 12.40 2.90 -9 -4 -9 8.30 2.00 9 -4 9 8.90 2.30 9 4 9 10.80 1.80 -9 4 -9 10.10 2.30 9 4 9 10.60 2.50 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1.90 -4 -2 22 0.10 1.30 -4 2 22 0.40 2.10 -3 -2 22 3.20 2.00 3 -2 -22 2.40 2.10 -3 -2 22 3.80 1.40 -3 2 22 0.60 1.90 -2 -2 22 20.00 2.70 2 -2 -22 24.10 3.80 -2 -2 22 26.00 4.10 -2 2 22 34.90 4.60 -1 -2 22 -0.60 1.30 1 -2 -22 2.50 1.90 -1 -2 22 -2.30 1.50 -1 2 22 1.30 2.10 0 -2 22 11.70 2.00 0 -2 -22 13.20 3.10 0 -2 22 15.40 3.20 0 2 22 13.60 3.10 1 -2 22 -1.30 1.40 1 -2 22 -1.10 1.70 -1 -2 -22 1.00 2.20 1 2 22 -0.40 2.20 2 -2 22 8.60 2.10 -2 -2 -22 7.90 2.70 2 -2 22 9.30 2.70 2 2 22 12.00 3.20 3 -2 22 7.00 2.50 3 -2 22 5.70 2.10 -3 -2 -22 0.40 2.20 3 2 22 6.20 2.40 -4 -2 -22 6.10 2.70 4 -2 22 9.30 2.40 4 -2 22 6.20 2.30 4 2 22 9.90 2.70 -10 -3 22 4.00 2.00 10 -3 -22 3.00 2.40 10 3 -22 1.40 2.40 -10 3 22 -1.70 2.10 -9 -3 22 1.10 1.80 9 -3 -22 -3.80 2.10 9 3 -22 -1.70 2.00 -9 3 22 1.10 2.20 8 -3 -22 -2.20 1.90 -8 -3 22 2.10 1.70 -8 -3 22 -0.60 1.80 -8 3 22 0.30 1.80 8 3 -22 1.10 2.10 -7 -3 22 -3.30 1.40 7 -3 -22 -4.70 1.90 -7 -3 22 -1.30 1.80 7 3 -22 -1.20 1.80 -7 3 22 1.70 2.10 -6 -3 22 8.60 3.00 6 -3 -22 9.30 2.90 -6 -3 22 10.60 2.90 -6 3 22 6.90 2.80 6 3 -22 10.90 3.00 -5 -3 22 1.40 1.40 -5 -3 22 1.80 2.20 5 -3 -22 0.00 2.40 5 3 -22 0.00 2.00 -5 3 22 -1.30 1.90 4 -3 -22 3.70 2.20 -4 -3 22 1.20 1.80 -4 -3 22 3.60 1.70 -4 3 22 2.10 2.30 4 3 -22 3.70 2.30 -3 -3 22 -0.60 1.80 3 -3 -22 1.50 2.30 -3 -3 22 2.30 1.70 -3 3 22 1.10 2.30 3 3 -22 -0.70 2.20 -2 -3 22 -0.20 1.60 -2 -3 22 -0.10 1.60 2 -3 -22 3.60 2.40 -2 3 22 -1.70 2.00 2 3 -22 1.00 2.20 1 -3 -22 0.30 2.00 -1 -3 22 0.30 1.70 -1 3 22 4.20 2.40 0 -3 22 0.30 2.10 0 -3 22 1.20 1.80 0 -3 -22 1.40 2.30 0 3 22 4.50 2.10 1 -3 22 4.50 1.90 -1 -3 -22 2.70 2.30 1 -3 22 5.60 2.30 1 3 22 6.10 2.70 2 -3 22 5.50 1.90 -2 -3 -22 2.80 2.30 2 -3 22 8.00 2.60 2 3 22 6.30 2.50 12 0 -23 -1.30 2.30 11 0 -23 19.30 2.80 -11 0 23 14.80 3.40 -10 0 23 0.50 2.10 10 0 -23 0.90 2.20 -9 0 23 31.50 4.70 9 0 -23 26.70 3.70 8 0 -23 0.80 1.80 -8 0 23 -0.30 1.90 7 0 -23 4.40 2.10 -7 0 23 5.80 2.10 -6 0 23 1.50 2.00 6 0 -23 -1.40 1.80 -5 0 23 71.99 5.90 5 0 -23 73.59 4.90 4 0 -23 1.40 1.70 -4 0 23 -1.80 1.50 3 0 -23 57.39 4.50 -3 0 23 60.89 5.50 -2 0 23 1.80 1.90 2 0 -23 1.00 2.00 1 0 -23 1.50 2.00 -1 0 23 2.90 1.90 0 0 23 -2.60 1.40 0 0 -23 0.20 1.70 1 0 23 -2.00 1.60 -1 0 -23 -2.90 1.80 -2 0 -23 -4.40 1.80 3 0 23 5.30 2.40 -3 0 -23 4.20 3.10 11 -1 -23 -0.30 2.20 -11 -1 23 -0.40 1.50 -11 -1 23 1.70 2.30 -11 1 23 0.40 2.10 10 -1 -23 12.40 3.00 -10 -1 23 7.10 1.90 -10 -1 23 9.90 3.10 -10 1 23 8.90 2.80 -9 -1 23 4.70 1.70 -9 -1 23 8.20 3.10 -9 1 23 12.80 3.10 -8 -1 23 1.70 1.20 -8 -1 23 2.00 2.10 8 -1 -23 2.20 2.00 8 1 -23 -2.70 1.40 -8 1 23 3.90 2.30 7 -1 -23 4.90 2.20 -7 -1 23 5.60 1.50 -7 -1 23 2.00 2.30 -7 1 23 3.80 2.30 -6 -1 23 0.20 1.40 6 -1 -23 -1.10 1.70 -6 -1 23 3.60 2.20 -6 1 23 -0.40 1.80 6 1 -23 -3.30 1.40 5 -1 -23 2.70 1.90 -5 -1 23 1.10 1.80 -5 1 23 4.60 2.50 4 -1 -23 -3.40 1.70 -4 -1 23 -2.60 1.70 -4 1 23 -1.90 1.70 -3 -1 23 20.80 3.90 3 -1 -23 22.20 3.30 -3 1 23 21.10 3.80 2 -1 -23 4.60 2.00 -2 -1 23 3.40 1.90 2 1 -23 -2.60 1.50 -2 1 23 -0.10 1.80 1 -1 -23 1.40 2.00 -1 -1 23 -1.30 2.00 -1 1 23 0.40 2.00 0 -1 23 2.50 2.10 0 -1 -23 0.00 2.40 0 1 -23 -3.30 1.60 0 1 23 0.20 1.60 -1 -1 -23 8.60 2.60 1 -1 23 8.00 2.50 -1 1 -23 5.40 2.20 1 1 23 8.40 3.00 2 -1 23 1.20 2.10 -2 -1 -23 -3.70 1.80 -2 1 -23 -5.00 2.00 2 1 23 -0.40 1.90 3 -1 23 2.40 2.10 -3 -1 -23 2.80 2.30 3 1 23 1.60 2.10 -3 1 -23 4.80 2.30 10 -2 -23 -1.30 2.20 -10 -2 23 -1.00 1.70 -10 -2 23 -0.50 2.10 10 2 -23 0.50 2.50 -10 2 23 -4.20 2.10 -9 -2 23 4.30 1.90 -9 -2 23 -0.40 2.00 9 -2 -23 2.20 2.30 -9 2 23 -0.50 1.90 9 2 -23 5.50 2.70 -8 -2 23 2.10 1.70 8 -2 -23 0.60 2.40 -8 -2 23 2.60 2.60 8 2 -23 0.40 2.20 -8 2 23 -2.00 1.90 -7 -2 23 -0.50 1.50 7 -2 -23 1.50 2.50 -7 -2 23 3.70 2.30 -7 2 23 2.30 2.10 7 2 -23 3.00 2.10 6 -2 -23 -3.40 2.10 -6 -2 23 -2.00 1.30 -6 -2 23 -0.10 1.80 -6 2 23 1.20 2.20 5 -2 -23 16.10 3.50 -5 -2 23 11.40 2.30 -5 -2 23 14.70 3.50 -5 2 23 15.50 3.50 -4 -2 23 2.60 2.10 -4 -2 23 0.20 1.40 4 -2 -23 -0.50 2.30 -4 2 23 0.80 2.10 3 -2 -23 2.10 2.30 -3 -2 23 -2.50 1.20 -3 -2 23 -0.50 1.70 -3 2 23 -1.10 1.90 2 -2 -23 0.70 2.30 -2 -2 23 1.30 2.20 -2 -2 23 -0.90 1.30 -2 2 23 3.10 1.90 1 -2 -23 14.40 3.00 -1 -2 23 11.50 2.80 -1 -2 23 21.50 2.90 -1 2 23 16.50 3.50 0 -2 23 1.20 1.50 0 -2 23 3.30 2.20 0 -2 -23 4.20 2.60 0 2 23 2.00 2.20 -1 -2 -23 -2.70 1.90 1 -2 23 0.50 2.20 1 -2 23 6.20 1.90 1 2 23 3.80 2.00 -2 -2 -23 1.80 2.30 2 -2 23 1.40 2.10 2 -2 23 0.90 1.70 2 2 23 5.40 2.60 -7 -3 23 2.20 2.30 -7 -3 23 -1.50 1.50 7 -3 -23 -2.60 2.30 7 3 -23 3.40 2.50 -7 3 23 -0.70 1.90 6 -3 -23 -4.90 2.10 -6 -3 23 2.10 1.70 -6 -3 23 -3.10 1.90 -6 3 23 -3.40 1.80 6 3 -23 2.00 2.60 -5 -3 23 1.20 1.70 5 -3 -23 -1.00 2.50 -5 -3 23 2.30 1.60 5 3 -23 -2.60 2.10 -5 3 23 0.60 2.10 4 -3 -23 -4.70 2.10 -4 -3 23 -0.90 1.40 -4 -3 23 -1.50 1.90 4 3 -23 -1.30 2.30 -4 3 23 -2.60 2.00 -3 -3 23 4.60 1.80 -3 -3 23 3.40 2.40 3 -3 -23 0.60 2.60 3 3 -23 2.10 2.70 -3 3 23 7.50 3.20 2 -3 -23 1.30 2.50 -2 -3 23 4.20 2.20 -2 -3 23 4.20 1.80 -2 3 23 2.60 2.50 10 0 -24 -2.00 2.60 -10 0 24 -1.00 1.90 -9 0 24 -3.10 1.80 9 0 -24 -1.30 2.10 8 0 -24 12.90 2.50 -8 0 24 13.90 3.40 -7 0 24 -1.30 1.70 7 0 -24 -1.00 1.60 6 0 -24 5.40 2.10 -6 0 24 2.90 2.50 -5 0 24 1.50 2.10 5 0 -24 -1.60 1.70 -4 0 24 6.00 2.60 4 0 -24 5.00 2.00 -3 0 24 -2.50 1.80 3 0 -24 1.20 1.90 -2 0 24 -1.10 1.90 2 0 -24 -2.50 2.00 -1 0 24 -0.20 1.90 1 0 -24 3.40 2.00 0 0 -24 11.70 2.50 0 0 24 10.90 3.30 -1 0 -24 -6.40 3.10 1 0 24 0.20 1.90 9 -1 -24 -0.70 2.00 -8 -1 24 -1.60 2.00 8 -1 -24 -0.40 1.90 -8 1 24 -4.10 1.80 -7 -1 24 4.60 2.50 7 -1 -24 7.10 2.50 -7 1 24 5.20 2.50 6 -1 -24 0.30 2.50 -6 -1 24 2.50 2.40 -6 1 24 3.70 2.30 6 1 -24 -2.40 2.50 5 -1 -24 0.60 2.70 -5 -1 24 0.50 2.10 5 1 -24 -2.90 1.80 -5 1 24 1.30 2.00 -4 -1 24 2.20 2.00 4 -1 -24 -0.80 2.70 4 1 -24 1.00 1.60 -4 1 24 1.20 2.10 -3 -1 24 12.20 3.00 3 -1 -24 16.20 3.40 -3 1 24 11.40 2.70 -2 -1 24 7.20 2.70 2 -1 -24 10.10 2.80 -2 1 24 8.40 2.60 1 -1 -24 11.30 2.80 -1 -1 24 4.70 2.40 -1 1 24 5.60 2.40 0 -1 24 -1.10 1.80 0 -1 -24 -0.80 2.10 0 1 -24 -1.00 1.90 0 1 24 -0.20 1.80 1 -1 24 -2.60 2.00 1 1 24 0.10 2.00 7 -2 -24 -1.10 2.00 -7 -2 24 2.80 1.80 -7 -2 24 0.90 2.20 -7 2 24 -0.40 2.10 -6 -2 24 0.10 1.70 6 -2 -24 4.90 2.60 -6 -2 24 5.90 2.70 -6 2 24 7.50 2.70 -5 -2 24 3.30 2.30 -5 -2 24 4.10 1.80 5 -2 -24 8.30 2.70 -5 2 24 7.00 2.50 -4 -2 24 -2.70 1.30 4 -2 -24 1.80 2.50 -4 -2 24 1.00 2.00 -4 2 24 3.70 2.30 -3 -2 24 -2.10 1.80 -3 -2 24 0.10 1.40 3 -2 -24 5.90 2.80 -3 2 24 1.80 2.50 -2 -2 24 -3.00 1.80 2 -2 -24 0.40 2.50 -2 2 24 -3.60 1.60 -5 0 25 -2.80 1.80 5 0 -25 0.20 2.40 4 0 -25 -2.20 2.10 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 80017 _shelx_res_file ; TITL oPhen_pTSO3_CmaS_3s_293K_09022_a.res in P2(1)/n oPhen_pTSO3_CmaS_3s_293K_09022_a.res created by SHELXL-2018/3 at 18:29:40 on 13-Feb-2020 REM Old TITL oPhen_pTSO3_CmaS_3s_293K_09022 in P2(1)/n REM SHELXT solution in P2(1)/n REM R1 0.160, Rweak 0.005, Alpha 0.033, Orientation as input REM Formula found by SHELXT: C13 N O4 S CELL 0.71073 14.6392 5.7111 17.5295 90.000 102.349 90.000 ZERR 4.000 0.0005 0.0002 0.0006 0.000 0.001 0.000 LATT 1 SYMM 1/2-X, 1/2+Y, 1/2-Z SFAC C H N O S UNIT 52 64 8 12 4 ACTA TEMP 20.000 SIZE 0.328 0.372 0.453 L.S. 10 BOND $H HTAB HTAB N1 O11 HTAB N2 O12 EQIV $1 -x+1, -y, -z+1 HTAB N1 O13_$1 EQIV $2 -x+1, -y+1, -z+1 HTAB N1 O12_$2 CONF LIST 6 FMAP 2 PLAN 20 WGHT 0.052900 0.376500 FVAR 0.80452 N1 3 0.368044 0.236077 0.464599 11.00000 0.04430 0.04442 = 0.04106 0.00717 0.00425 -0.00276 AFIX 137 H1A 2 0.414876 0.196763 0.442076 11.00000 -1.50000 H1B 2 0.350598 0.111606 0.488514 11.00000 -1.50000 H1C 2 0.386780 0.349023 0.499410 11.00000 -1.50000 AFIX 0 N2 3 0.379646 0.656422 0.382203 11.00000 0.08520 0.05767 = 0.06644 0.01325 0.01462 -0.02189 H2B 2 0.382562 0.763163 0.352803 11.00000 0.09543 H2A 2 0.435473 0.584428 0.396270 11.00000 0.07642 C1 1 0.289095 0.319484 0.405204 11.00000 0.04033 0.04105 = 0.03480 -0.00336 0.00366 -0.00006 C2 1 0.297929 0.527171 0.366081 11.00000 0.05996 0.04242 = 0.03679 -0.00077 0.00774 0.00310 C3 1 0.218433 0.605824 0.313072 11.00000 0.08616 0.06193 = 0.04502 0.00402 0.00495 0.02825 AFIX 43 H3 2 0.221090 0.744552 0.285849 11.00000 -1.20000 AFIX 0 C4 1 0.136469 0.480467 0.300765 11.00000 0.06146 0.11292 = 0.05739 -0.00908 -0.00818 0.03174 AFIX 43 H4 2 0.084179 0.536909 0.265797 11.00000 -1.20000 AFIX 0 C5 1 0.130386 0.274105 0.339024 11.00000 0.04629 0.11287 = 0.06676 -0.01637 -0.00195 -0.00952 AFIX 43 H5 2 0.074746 0.189818 0.329632 11.00000 -1.20000 AFIX 0 C6 1 0.207559 0.192554 0.391596 11.00000 0.05227 0.06008 = 0.05184 -0.01024 0.00826 -0.01280 AFIX 43 H6 2 0.204453 0.052101 0.417768 11.00000 -1.20000 AFIX 0 S11 5 0.596800 0.220224 0.394728 11.00000 0.04638 0.04404 = 0.04716 0.00788 0.00294 -0.00369 O11 4 0.515240 0.081456 0.400699 11.00000 0.05091 0.06851 = 0.06413 -0.00268 0.02077 -0.01183 O12 4 0.582177 0.467624 0.406550 11.00000 0.10207 0.04652 = 0.05314 -0.00281 -0.00329 0.00171 O13 4 0.681081 0.128955 0.444341 11.00000 0.05117 0.07773 = 0.05970 0.02787 -0.00067 -0.00145 C11 1 0.639128 0.098283 0.061266 11.00000 0.11695 0.18371 = 0.07115 -0.00566 0.04425 0.00916 AFIX 137 H11A 2 0.607486 -0.041356 0.039393 11.00000 -1.50000 H11B 2 0.704391 0.086390 0.060695 11.00000 -1.50000 H11C 2 0.612753 0.231288 0.030895 11.00000 -1.50000 AFIX 0 C12 1 0.627706 0.127484 0.144516 11.00000 0.06005 0.09842 = 0.06233 -0.00098 0.02397 -0.00450 C13 1 0.657539 -0.041883 0.199878 11.00000 0.06475 0.07802 = 0.08030 -0.00786 0.02353 0.01026 AFIX 43 H13 2 0.684183 -0.178430 0.185581 11.00000 -1.20000 AFIX 0 C14 1 0.648921 -0.014219 0.275973 11.00000 0.05883 0.05436 = 0.06841 0.00720 0.01115 0.00886 AFIX 43 H14 2 0.669112 -0.131566 0.312468 11.00000 -1.20000 AFIX 0 C15 1 0.610101 0.188873 0.297894 11.00000 0.03614 0.04400 = 0.05132 0.00864 0.00574 -0.00422 C16 1 0.580447 0.361450 0.243782 11.00000 0.07202 0.05496 = 0.05896 0.01588 0.01464 0.01100 AFIX 43 H16 2 0.554920 0.499363 0.258252 11.00000 -1.20000 AFIX 0 C17 1 0.588973 0.327855 0.167467 11.00000 0.08735 0.08425 = 0.05857 0.02606 0.01795 0.00963 AFIX 43 H17 2 0.567940 0.443925 0.130691 11.00000 -1.20000 REM ##### REM ##### REM ##### REM ##### REM ##### AFIX 0 HKLF 4 REM oPhen_pTSO3_CmaS_3s_293K_09022_a.res in P2(1)/n REM wR2 = 0.127094, GooF = S = 1.06233, Restrained GooF = 1.06233 for all data REM R1 = 0.042438 for 3253 Fo > 4sig(Fo) and 0.062838 for all 4362 data REM 182 parameters refined using 0 restraints END WGHT 0.0530 0.3753 REM Instructions for potential hydrogen bonds HTAB N1 S11 HTAB N1 O11 HTAB N1 S11_$1 HTAB N1 O13_$1 HTAB N1 O12_$2 HTAB N2 O12 REM Highest difference peak 0.205, deepest hole -0.306, 1-sigma level 0.038 Q1 1 0.5794 0.2478 0.2731 11.00000 0.05 0.20 Q2 1 0.6031 0.2091 0.3310 11.00000 0.05 0.20 Q3 1 0.6398 0.4946 0.4123 11.00000 0.05 0.20 Q4 1 0.4905 0.2010 0.3898 11.00000 0.05 0.18 Q5 1 0.5759 0.1164 0.0253 11.00000 0.05 0.18 Q6 1 0.6341 0.1266 0.2842 11.00000 0.05 0.18 Q7 1 0.3728 0.5595 0.3472 11.00000 0.05 0.18 Q8 1 0.5746 0.4941 0.4202 11.00000 0.05 0.17 Q9 1 0.5663 0.5015 0.3929 11.00000 0.05 0.17 Q10 1 0.6167 0.2825 0.2859 11.00000 0.05 0.17 Q11 1 0.3424 0.5666 0.3657 11.00000 0.05 0.17 Q12 1 0.2878 0.4282 0.3861 11.00000 0.05 0.16 Q13 1 0.2541 0.2554 0.3978 11.00000 0.05 0.15 Q14 1 0.5448 0.1470 0.4339 11.00000 0.05 0.15 Q15 1 0.6388 0.0516 0.4341 11.00000 0.05 0.15 Q16 1 0.5636 0.4026 0.4040 11.00000 0.05 0.15 Q17 1 0.6441 0.0733 0.1786 11.00000 0.05 0.15 Q18 1 0.4952 0.0556 0.4211 11.00000 0.05 0.14 Q19 1 0.6172 0.2436 0.1469 11.00000 0.05 0.14 Q20 1 0.6746 0.0518 0.2458 11.00000 0.05 0.14 ; _shelx_res_checksum 17800 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group N N1 0.36804(8) 0.2361(2) 0.46460(7) 0.0440(3) Uani d 1 . . H H1A 0.414876 0.196763 0.442076 0.066 Uiso calc 1 . . H H1B 0.350598 0.111606 0.488514 0.066 Uiso calc 1 . . H H1C 0.386780 0.349023 0.499410 0.066 Uiso calc 1 . . N N2 0.37965(15) 0.6564(3) 0.38220(11) 0.0700(5) Uani d 1 . . H H2B 0.3826(18) 0.763(5) 0.3528(16) 0.095(9) Uiso d 1 . . H H2A 0.4355(16) 0.584(4) 0.3963(13) 0.076(7) Uiso d 1 . . C C1 0.28909(9) 0.3195(2) 0.40520(8) 0.0394(3) Uani d 1 . . C C2 0.29793(11) 0.5272(3) 0.36608(8) 0.0468(3) Uani d 1 . . C C3 0.21843(15) 0.6058(3) 0.31307(10) 0.0657(5) Uani d 1 . . H H3 0.221090 0.744552 0.285849 0.079 Uiso calc 1 . . C C4 0.13647(15) 0.4805(5) 0.30077(12) 0.0804(7) Uani d 1 . . H H4 0.084179 0.536909 0.265797 0.096 Uiso calc 1 . . C C5 0.13039(14) 0.2741(5) 0.33902(13) 0.0774(6) Uani d 1 . . H H5 0.074746 0.189818 0.329632 0.093 Uiso calc 1 . . C C6 0.20756(11) 0.1926(3) 0.39160(10) 0.0552(4) Uani d 1 . . H H6 0.204453 0.052101 0.417768 0.066 Uiso calc 1 . . S S11 0.59680(3) 0.22022(7) 0.39473(2) 0.04691(12) Uani d 1 . . O O11 0.51524(8) 0.0815(2) 0.40070(7) 0.0599(3) Uani d 1 . . O O12 0.58218(10) 0.4676(2) 0.40655(7) 0.0702(4) Uani d 1 . . O O13 0.68108(8) 0.1290(2) 0.44434(7) 0.0647(3) Uani d 1 . . C C11 0.6391(2) 0.0983(7) 0.06127(15) 0.1203(11) Uani d 1 . . H H11A 0.607486 -0.041356 0.039393 0.180 Uiso calc 1 . . H H11B 0.704391 0.086390 0.060695 0.180 Uiso calc 1 . . H H11C 0.612753 0.231288 0.030895 0.180 Uiso calc 1 . . C C12 0.62771(14) 0.1275(4) 0.14452(12) 0.0720(5) Uani d 1 . . C C13 0.65754(14) -0.0419(4) 0.19988(13) 0.0732(5) Uani d 1 . . H H13 0.684183 -0.178430 0.185581 0.088 Uiso calc 1 . . C C14 0.64892(12) -0.0142(3) 0.27597(11) 0.0609(4) Uani d 1 . . H H14 0.669112 -0.131566 0.312468 0.073 Uiso calc 1 . . C C15 0.61010(10) 0.1889(3) 0.29789(9) 0.0444(3) Uani d 1 . . C C16 0.58045(14) 0.3615(3) 0.24378(11) 0.0619(4) Uani d 1 . . H H16 0.554920 0.499363 0.258252 0.074 Uiso calc 1 . . C C17 0.58897(16) 0.3279(4) 0.16747(12) 0.0764(6) Uani d 1 . . H H17 0.567940 0.443925 0.130691 0.092 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 N1 0.0443(6) 0.0444(6) 0.0411(6) -0.0028(5) 0.0042(5) 0.0072(5) N2 0.0852(13) 0.0577(10) 0.0664(10) -0.0219(9) 0.0146(9) 0.0133(8) C1 0.0403(6) 0.0410(7) 0.0348(6) -0.0001(5) 0.0037(5) -0.0034(5) C2 0.0600(9) 0.0424(7) 0.0368(7) 0.0031(6) 0.0077(6) -0.0008(6) C3 0.0862(13) 0.0619(11) 0.0450(8) 0.0282(10) 0.0050(8) 0.0040(8) C4 0.0615(11) 0.1129(19) 0.0574(11) 0.0317(12) -0.0082(8) -0.0091(12) C5 0.0463(9) 0.1129(18) 0.0668(12) -0.0095(10) -0.0019(8) -0.0164(12) C6 0.0523(9) 0.0601(10) 0.0518(8) -0.0128(7) 0.0083(7) -0.0102(7) S11 0.0464(2) 0.0440(2) 0.0472(2) -0.00369(15) 0.00294(14) 0.00788(15) O11 0.0509(6) 0.0685(8) 0.0641(7) -0.0118(6) 0.0208(5) -0.0027(6) O12 0.1021(10) 0.0465(7) 0.0531(7) 0.0017(7) -0.0033(6) -0.0028(5) O13 0.0512(6) 0.0777(8) 0.0597(7) -0.0014(6) -0.0007(5) 0.0279(6) C11 0.117(2) 0.184(3) 0.0711(15) 0.009(2) 0.0443(15) -0.0057(19) C12 0.0600(10) 0.0984(16) 0.0623(11) -0.0045(11) 0.0240(9) -0.0010(11) C13 0.0648(11) 0.0780(13) 0.0803(13) 0.0103(10) 0.0235(10) -0.0079(11) C14 0.0588(10) 0.0544(10) 0.0684(11) 0.0089(8) 0.0111(8) 0.0072(8) C15 0.0361(6) 0.0440(7) 0.0513(8) -0.0042(5) 0.0057(5) 0.0086(6) C16 0.0720(11) 0.0550(9) 0.0590(10) 0.0110(8) 0.0146(8) 0.0159(8) C17 0.0873(14) 0.0843(15) 0.0586(11) 0.0096(12) 0.0179(10) 0.0261(10) 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 C1 N1 H1A . . 109.5 ? C1 N1 H1B . . 109.5 ? H1A N1 H1B . . 109.5 ? C1 N1 H1C . . 109.5 ? H1A N1 H1C . . 109.5 ? H1B N1 H1C . . 109.5 ? C2 N2 H2B . . 115.8(19) ? C2 N2 H2A . . 120.5(15) ? H2B N2 H2A . . 111(2) ? C6 C1 C2 . . 122.28(14) ? C6 C1 N1 . . 118.54(13) ? C2 C1 N1 . . 119.16(12) ? N2 C2 C1 . . 121.50(15) ? N2 C2 C3 . . 121.66(17) ? C1 C2 C3 . . 116.73(16) ? C4 C3 C2 . . 120.76(18) ? C4 C3 H3 . . 119.6 ? C2 C3 H3 . . 119.6 ? C5 C4 C3 . . 121.20(18) ? C5 C4 H4 . . 119.4 ? C3 C4 H4 . . 119.4 ? C4 C5 C6 . . 119.28(19) ? C4 C5 H5 . . 120.4 ? C6 C5 H5 . . 120.4 ? C1 C6 C5 . . 119.73(18) ? C1 C6 H6 . . 120.1 ? C5 C6 H6 . . 120.1 ? O13 S11 O12 . . 113.46(8) ? O13 S11 O11 . . 111.59(8) ? O12 S11 O11 . . 111.82(8) ? O13 S11 C15 . . 106.70(7) ? O12 S11 C15 . . 106.69(7) ? O11 S11 C15 . . 106.01(7) ? C12 C11 H11A . . 109.5 ? C12 C11 H11B . . 109.5 ? H11A C11 H11B . . 109.5 ? C12 C11 H11C . . 109.5 ? H11A C11 H11C . . 109.5 ? H11B C11 H11C . . 109.5 ? C13 C12 C17 . . 117.91(18) ? C13 C12 C11 . . 121.3(2) ? C17 C12 C11 . . 120.8(2) ? C12 C13 C14 . . 121.53(19) ? C12 C13 H13 . . 119.2 ? C14 C13 H13 . . 119.2 ? C13 C14 C15 . . 119.64(17) ? C13 C14 H14 . . 120.2 ? C15 C14 H14 . . 120.2 ? C16 C15 C14 . . 119.92(16) ? C16 C15 S11 . . 120.67(13) ? C14 C15 S11 . . 119.40(12) ? C15 C16 C17 . . 119.22(18) ? C15 C16 H16 . . 120.4 ? C17 C16 H16 . . 120.4 ? C12 C17 C16 . . 121.77(18) ? C12 C17 H17 . . 119.1 ? C16 C17 H17 . . 119.1 ? 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 N1 C1 . 1.4601(17) ? N1 H1A . 0.8900 ? N1 H1B . 0.8900 ? N1 H1C . 0.8900 ? N2 C2 . 1.382(2) ? N2 H2B . 0.81(3) ? N2 H2A . 0.90(2) ? C1 C6 . 1.373(2) ? C1 C2 . 1.390(2) ? C2 C3 . 1.399(2) ? C3 C4 . 1.374(3) ? C3 H3 . 0.9300 ? C4 C5 . 1.368(3) ? C4 H4 . 0.9300 ? C5 C6 . 1.377(3) ? C5 H5 . 0.9300 ? C6 H6 . 0.9300 ? S11 O13 . 1.4462(12) ? S11 O12 . 1.4506(13) ? S11 O11 . 1.4554(12) ? S11 C15 . 1.7586(16) ? C11 C12 . 1.513(3) ? C11 H11A . 0.9600 ? C11 H11B . 0.9600 ? C11 H11C . 0.9600 ? C12 C13 . 1.374(3) ? C12 C17 . 1.375(3) ? C13 C14 . 1.376(3) ? C13 H13 . 0.9300 ? C14 C15 . 1.382(2) ? C14 H14 . 0.9300 ? C15 C16 . 1.372(2) ? C16 C17 . 1.383(3) ? C16 H16 . 0.9300 ? C17 H17 . 0.9300 ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag N1 H1A O11 . 0.89 1.89 2.7767(17) 174 yes N1 H1B O13 3_656 0.89 1.93 2.8111(17) 171 yes N1 H1C O12 3_666 0.89 1.92 2.7914(17) 165 yes N2 H2A O12 . 0.90(2) 2.22(2) 3.097(3) 165(2) 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 C6 C1 C2 N2 . . . . 178.01(16) ? N1 C1 C2 N2 . . . . -0.1(2) ? C6 C1 C2 C3 . . . . 1.7(2) ? N1 C1 C2 C3 . . . . -176.40(13) ? N2 C2 C3 C4 . . . . -176.72(18) ? C1 C2 C3 C4 . . . . -0.4(2) ? C2 C3 C4 C5 . . . . -0.9(3) ? C3 C4 C5 C6 . . . . 0.9(3) ? C2 C1 C6 C5 . . . . -1.7(2) ? N1 C1 C6 C5 . . . . 176.40(16) ? C4 C5 C6 C1 . . . . 0.4(3) ? C17 C12 C13 C14 . . . . 0.3(3) ? C11 C12 C13 C14 . . . . 178.8(2) ? C12 C13 C14 C15 . . . . -0.5(3) ? C13 C14 C15 C16 . . . . 0.0(3) ? C13 C14 C15 S11 . . . . 178.53(14) ? O13 S11 C15 C16 . . . . -139.99(14) ? O12 S11 C15 C16 . . . . -18.38(16) ? O11 S11 C15 C16 . . . . 100.95(15) ? O13 S11 C15 C14 . . . . 41.48(15) ? O12 S11 C15 C14 . . . . 163.08(13) ? O11 S11 C15 C14 . . . . -77.59(14) ? C14 C15 C16 C17 . . . . 0.7(3) ? S11 C15 C16 C17 . . . . -177.78(15) ? C13 C12 C17 C16 . . . . 0.5(3) ? C11 C12 C17 C16 . . . . -178.0(2) ? C15 C16 C17 C12 . . . . -1.0(3) ? _cod_database_fobs_code 1557369