#------------------------------------------------------------------------------ #$Date: 2023-05-06 12:43:47 +0200 (Sat, 06 May 2023) $ #$Revision: 283574 $ #$URL: svn://www.crystallography.net/cod/cif/2/02/27/2022705.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_2022705 loop_ _publ_author_name 'George, Tanner' 'McWilliams, Samantha W.' 'Masuda, Jason D.' 'Schriver, Melbourne J.' _publ_section_title ; Synthesis and crystal structures of halogenated oxathiazolones and an unexpected propanamide. ; _journal_coeditor_code DV3021 _journal_issue 'Pt 4' _journal_name_full 'Acta crystallographica. Section C, Structural chemistry' _journal_page_first 125 _journal_page_last 132 _journal_paper_doi 10.1107/S2053229623002152 _journal_volume 79 _journal_year 2023 _chemical_formula_iupac 'C4 H2 Cl N O2 S' _chemical_formula_moiety 'C4 H2 Cl N O2 S' _chemical_formula_sum 'C4 H2 Cl N O2 S' _chemical_formula_weight 163.58 _chemical_name_systematic ; 5-[(E)-2-Chloroethenyl]-1,3,4-oxathiazol-2-one ; _space_group_crystal_system monoclinic _space_group_IT_number 4 _space_group_name_Hall 'P 2yb' _space_group_name_H-M_alt 'P 1 21 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _audit_creation_method ; Olex2 1.5 (compiled 2023.02.24 svn.rf166f9f3 for OlexSys, GUI svn.r6725) ; _cell_angle_alpha 90 _cell_angle_beta 97.1250(10) _cell_angle_gamma 90 _cell_formula_units_Z 12 _cell_length_a 9.7839(11) _cell_length_b 10.2313(11) _cell_length_c 18.272(2) _cell_measurement_reflns_used 5075 _cell_measurement_temperature 125.01 _cell_measurement_theta_max 28.60 _cell_measurement_theta_min 2.29 _cell_volume 1814.9(3) _computing_cell_refinement ; SAINT (Bruker, 2019) ; _computing_data_collection ; APEX4 (Bruker, 2021) ; _computing_data_reduction ; SAINT (Bruker, 2019) ; _computing_molecular_graphics ; OLEX2 (Dolomanov et al., 2009), ORTEP-3 for Windows (Farrugia, 2012) and Mercury (Macrae et al., 2020) ; _computing_publication_material ; OLEX2 (Dolomanov et al., 2009) ; _computing_structure_refinement ; SHELXL2018 (Sheldrick, 2015b) ; _computing_structure_solution ; SHELXT2014 (Sheldrick, 2015a) ; _diffrn_ambient_temperature 125.01 _diffrn_detector '100 \\times 140 mm^2^ CMOS sensor' _diffrn_detector_area_resol_mean 7.3910 _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.946 _diffrn_measurement_device '\k--geometry diffractometer' _diffrn_measurement_device_type 'Bruker D8 Venture' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_monochromator 'multilayer mirror' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0321 _diffrn_reflns_av_unetI/netI 0.0445 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_number 23045 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 29.211 _diffrn_reflns_theta_min 1.123 _diffrn_source 'microfocus sealed tube' _exptl_absorpt_coefficient_mu 0.887 _exptl_absorpt_correction_T_max 0.7458 _exptl_absorpt_correction_T_min 0.7027 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; (SADABS; Bruker, 2016) ; _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.796 _exptl_crystal_description block _exptl_crystal_F_000 984 _exptl_crystal_size_max 0.11 _exptl_crystal_size_mid 0.09 _exptl_crystal_size_min 0.09 _refine_diff_density_max 0.363 _refine_diff_density_min -0.414 _refine_ls_abs_structure_details ; Refined as an inversion twin. ; _refine_ls_abs_structure_Flack 0.44(8) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.049 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 488 _refine_ls_number_reflns 9072 _refine_ls_number_restraints 1 _refine_ls_restrained_S_all 1.049 _refine_ls_R_factor_all 0.0494 _refine_ls_R_factor_gt 0.0362 _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^)+(0.0356P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0767 _refine_ls_wR_factor_ref 0.0846 _reflns_number_gt 7423 _reflns_number_total 9072 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file dv3021sup1.cif _cod_data_source_block 1 _cod_depositor_comments 'Adding full bibliography for 2022705--2022707.cif.' _cod_database_code 2022705 _cod_database_fobs_code 2022705 _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 0.909 _shelx_estimated_absorpt_t_max 0.924 _shelx_hkl_file ; 1 0 0 1.80 0.10 -1 0 0 1.70 0.10 1 0 0 1.80 0.20 2 0 0 3.40 0.40 2 0 0 3.70 0.30 -2 0 0 3.40 0.20 -3 0 0 9999.00 139.99 3 0 0 9285.07 138.99 3 0 0 8963.00 140.19 -4 0 0 10.70 0.80 4 0 0 13.00 0.80 -4 0 0 13.10 0.60 4 0 0 12.70 0.70 -5 0 0 3.60 0.40 5 0 0 4.00 0.50 -5 0 0 4.60 0.70 5 0 0 4.20 0.60 6 0 0 1765.62 27.40 -6 0 0 1781.42 28.10 6 0 0 1793.82 28.10 -6 0 0 1764.72 26.80 7 0 0 8.60 1.00 -7 0 0 8.30 1.10 7 0 0 7.70 1.00 8 0 0 1.90 0.60 -8 0 0 2.00 0.60 8 0 0 1.00 0.40 -9 0 0 197.68 5.70 9 0 0 201.58 5.70 10 0 0 3.30 0.90 -10 0 0 4.30 1.10 -11 0 0 0.10 0.50 11 0 0 -0.40 0.50 -12 0 0 11.90 1.90 12 0 0 11.70 1.90 0 -1 0 0.00 0.10 0 1 0 0.00 0.10 0 1 0 0.00 0.10 1 -1 0 0.50 0.10 1 -1 0 0.60 0.10 -1 -1 0 0.60 0.10 1 1 0 0.60 0.10 -1 1 0 0.60 0.10 -1 1 0 0.40 0.10 1 1 0 0.80 0.10 1 1 0 0.50 0.10 2 -1 0 1.30 0.20 2 -1 0 1.90 0.30 -2 -1 0 1.70 0.20 -2 1 0 1.60 0.20 2 1 0 1.30 0.30 2 1 0 1.50 0.30 -2 1 0 1.50 0.30 2 1 0 1.30 0.20 -3 -1 0 378.26 6.60 3 -1 0 378.66 6.50 3 -1 0 374.36 6.40 -3 -1 0 381.06 6.10 -3 1 0 379.96 6.60 3 1 0 377.26 6.60 3 1 0 379.86 6.20 -3 1 0 369.26 6.00 4 -1 0 4.70 0.60 -4 -1 0 4.30 0.60 -4 -1 0 4.60 0.40 4 -1 0 4.70 0.60 4 1 0 3.70 0.50 -4 1 0 5.50 0.70 4 1 0 4.70 0.50 -4 1 0 4.20 0.40 -5 -1 0 8.90 0.60 5 -1 0 9.30 0.70 5 -1 0 8.30 0.90 -5 -1 0 9.20 1.00 5 1 0 9.10 0.60 -5 1 0 8.50 0.50 -5 1 0 8.70 0.90 5 1 0 9.20 1.00 -6 -1 0 288.27 5.20 6 -1 0 292.57 6.10 -6 -1 0 288.67 6.30 6 -1 0 291.27 5.90 6 1 0 284.07 5.50 -6 1 0 278.67 5.10 6 1 0 288.67 6.30 -6 1 0 296.67 6.30 7 -1 0 11.10 1.20 -7 -1 0 11.70 1.30 7 -1 0 12.40 1.20 -7 1 0 13.10 1.40 7 1 0 10.10 1.20 7 1 0 12.40 0.90 8 -1 0 13.90 1.30 8 -1 0 13.40 1.50 -8 -1 0 11.80 1.50 8 1 0 13.10 1.20 -8 1 0 16.30 1.70 8 1 0 14.30 1.60 9 -1 0 102.79 3.80 9 -1 0 106.59 3.40 -9 -1 0 102.89 3.90 -9 1 0 108.59 4.00 9 1 0 106.19 3.90 10 -1 0 12.70 1.60 -10 -1 0 12.40 1.60 10 1 0 12.30 1.70 -10 1 0 11.20 1.60 11 -1 0 8.80 1.50 -11 -1 0 6.80 1.40 -11 1 0 9.10 1.50 11 1 0 9.20 1.50 12 -1 0 24.80 2.60 -12 -1 0 20.50 2.40 12 1 0 21.80 2.50 -12 1 0 24.90 2.60 13 -1 0 3.50 1.20 0 -2 0 17.00 0.60 0 2 0 16.80 0.40 0 2 0 18.10 0.70 0 2 0 18.10 0.70 1 -2 0 80.99 1.80 1 -2 0 77.59 1.40 -1 2 0 82.09 1.80 1 2 0 82.39 1.80 1 2 0 83.49 1.70 1 2 0 82.99 1.80 1 2 0 80.39 1.60 -1 2 0 82.09 1.80 2 -2 0 51.19 1.50 -2 -2 0 51.89 1.40 2 -2 0 48.20 1.20 2 2 0 49.99 1.40 -2 2 0 50.79 1.40 2 2 0 50.79 1.20 2 2 0 48.30 1.40 -2 2 0 49.70 1.30 3 -2 0 5.90 0.60 3 -2 0 7.00 0.50 -3 -2 0 6.40 0.50 3 2 0 7.60 0.60 -3 2 0 6.80 0.50 3 2 0 6.60 0.40 3 2 0 8.20 0.60 -3 2 0 6.00 0.60 4 -2 0 59.19 1.90 -4 -2 0 55.89 1.60 4 -2 0 56.99 1.70 -4 -2 0 58.89 2.00 4 2 0 56.59 1.90 4 2 0 57.49 1.50 -4 2 0 58.09 1.90 -4 2 0 56.69 1.50 5 -2 0 26.50 1.30 -5 -2 0 30.20 1.10 5 -2 0 29.40 1.30 -5 -2 0 29.20 1.50 -5 2 0 27.10 1.40 5 2 0 29.10 1.50 5 2 0 28.20 1.10 -5 2 0 28.00 1.10 6 -2 0 1.00 0.40 6 -2 0 0.90 0.40 -6 -2 0 1.60 0.40 -6 -2 0 0.90 0.50 -6 2 0 1.20 0.40 6 2 0 1.10 0.30 -6 2 0 1.50 0.30 6 2 0 1.00 0.40 7 -2 0 18.80 1.30 7 -2 0 16.90 1.20 -7 -2 0 13.80 1.40 -7 2 0 18.70 1.40 7 2 0 18.50 1.00 7 2 0 17.70 1.40 -8 -2 0 23.40 1.70 8 -2 0 24.30 1.60 8 -2 0 24.00 1.50 -8 2 0 22.20 1.70 8 2 0 25.70 1.80 9 -2 0 1.60 0.70 -9 -2 0 1.00 0.60 9 -2 0 1.20 0.50 9 2 0 1.80 0.70 -9 2 0 1.50 0.60 10 -2 0 7.80 1.30 -10 -2 0 7.80 1.30 10 -2 0 6.50 1.60 10 2 0 7.40 1.30 -10 2 0 5.70 1.20 -11 -2 0 15.10 1.90 11 -2 0 13.60 1.70 11 2 0 12.60 1.70 -11 2 0 10.00 1.60 12 -2 0 3.30 1.10 -12 -2 0 1.00 0.80 -12 2 0 1.00 0.90 12 2 0 2.70 1.10 13 -2 0 3.10 1.10 0 -3 0 0.10 0.10 0 3 0 0.00 0.10 0 3 0 0.10 0.10 0 3 0 0.20 0.20 1 -3 0 8.80 0.60 -1 -3 0 10.00 0.50 -1 3 0 10.10 0.60 -1 3 0 10.50 0.60 1 3 0 10.10 0.60 1 3 0 9.90 0.60 1 3 0 10.90 0.50 2 -3 0 38.60 0.90 2 -3 0 35.80 1.30 2 3 0 38.80 1.20 2 3 0 37.20 1.30 2 3 0 37.60 1.10 2 3 0 37.70 1.30 -2 3 0 37.30 1.30 -2 3 0 36.40 1.30 -3 -3 0 22.30 1.00 3 -3 0 20.00 1.00 3 -3 0 20.60 0.80 -3 3 0 21.20 0.90 3 3 0 22.10 0.80 3 3 0 24.00 1.10 -3 3 0 21.10 1.10 3 3 0 22.80 1.10 4 -3 0 19.30 0.90 4 -3 0 20.20 1.10 -4 -3 0 21.60 1.00 -4 3 0 21.90 1.00 -4 3 0 19.50 1.10 4 3 0 18.00 1.10 4 3 0 20.40 1.10 4 3 0 19.40 0.80 -5 -3 0 115.79 2.80 5 -3 0 109.99 3.20 -5 -3 0 121.29 3.40 5 -3 0 113.59 2.90 5 3 0 116.69 2.60 5 3 0 115.39 3.30 5 3 0 114.69 3.30 -5 3 0 108.69 2.70 -5 3 0 115.99 3.30 -6 -3 0 23.80 1.50 6 -3 0 25.10 1.50 6 -3 0 26.40 1.30 -6 -3 0 26.70 1.20 6 3 0 25.30 1.10 6 3 0 26.30 1.50 -6 3 0 25.70 1.20 -6 3 0 25.50 1.50 7 -3 0 5.20 0.80 -7 -3 0 4.20 0.60 -7 -3 0 3.20 0.70 7 -3 0 4.70 0.80 -7 3 0 4.20 0.80 7 3 0 3.10 0.70 -8 -3 0 72.29 3.10 8 -3 0 78.99 3.00 8 -3 0 76.59 2.90 8 3 0 68.39 3.00 -8 3 0 80.09 3.20 9 -3 0 14.40 1.50 -9 -3 0 13.80 1.70 9 -3 0 14.20 1.60 -9 3 0 12.30 1.50 9 3 0 11.70 1.60 10 -3 0 0.20 0.40 -10 -3 0 0.90 0.70 10 -3 0 0.20 0.50 10 3 0 0.30 0.60 -10 3 0 0.90 0.60 -11 -3 0 18.30 2.20 11 -3 0 24.10 2.30 11 3 0 29.30 2.70 -11 3 0 23.20 2.40 -12 -3 0 3.30 1.10 12 3 0 4.80 1.30 -12 3 0 3.40 1.20 0 -4 0 0.90 0.20 0 4 0 0.60 0.20 0 4 0 0.70 0.10 0 4 0 0.20 0.20 -1 -4 0 4.80 0.50 1 -4 0 4.60 0.60 1 4 0 4.60 0.60 1 4 0 4.80 0.60 -1 4 0 4.30 0.60 -1 4 0 4.30 0.50 1 4 0 4.80 0.40 2 -4 0 1.50 0.40 -2 -4 0 1.80 0.30 2 -4 0 1.70 0.20 -2 4 0 1.20 0.30 2 4 0 1.70 0.40 2 4 0 1.50 0.30 2 4 0 1.60 0.40 -2 4 0 1.70 0.40 3 -4 0 2.00 0.50 -3 -4 0 1.50 0.30 3 -4 0 1.60 0.30 3 4 0 3.50 0.50 -3 4 0 0.80 0.30 -3 4 0 1.00 0.30 3 4 0 2.30 0.40 3 4 0 1.30 0.30 -4 -4 0 45.30 1.70 4 -4 0 46.50 1.40 4 -4 0 44.30 1.90 4 4 0 43.50 1.80 4 4 0 46.00 1.90 4 4 0 49.00 1.50 -4 4 0 43.30 1.80 -4 4 0 48.70 1.70 5 -4 0 9.60 0.70 5 -4 0 10.00 1.10 -5 -4 0 10.00 0.90 5 4 0 9.30 1.00 5 4 0 8.80 1.00 -5 4 0 9.80 1.10 -5 4 0 10.60 0.80 5 4 0 12.80 0.70 -6 -4 0 4.00 0.80 -6 -4 0 2.20 0.50 6 -4 0 5.40 0.90 6 -4 0 2.40 0.50 6 4 0 2.70 0.50 -6 4 0 2.70 0.60 -6 4 0 2.20 0.50 6 4 0 3.00 0.70 -7 -4 0 64.39 2.80 7 -4 0 62.69 2.30 7 -4 0 63.89 2.70 -7 -4 0 61.29 2.20 -7 4 0 65.19 2.70 7 4 0 65.49 2.80 8 -4 0 41.80 2.00 -8 -4 0 40.10 2.30 8 -4 0 36.70 2.10 -8 4 0 41.40 2.30 8 4 0 41.40 2.30 9 -4 0 1.50 0.60 -9 -4 0 1.10 0.70 9 -4 0 0.50 0.40 9 4 0 0.60 0.50 -9 4 0 0.50 0.50 -10 -4 0 45.00 2.70 10 -4 0 38.60 2.40 -10 4 0 44.90 2.70 10 4 0 42.00 2.70 -11 -4 0 45.10 2.90 11 -4 0 48.40 3.10 -11 4 0 43.60 2.90 11 4 0 41.80 2.90 -12 -4 0 0.40 0.70 -12 4 0 0.20 0.60 12 4 0 -0.10 0.60 0 -5 0 -0.40 0.10 0 -5 0 -0.10 0.10 0 5 0 0.20 0.20 0 5 0 0.20 0.20 1 -5 0 5.80 0.70 -1 -5 0 6.30 0.70 1 5 0 4.10 0.60 -1 5 0 4.40 0.60 1 5 0 3.80 0.40 1 5 0 4.30 0.60 -1 5 0 3.50 0.60 -2 -5 0 15.90 0.90 2 -5 0 16.20 1.00 2 5 0 14.70 0.80 -2 5 0 17.10 1.00 -2 5 0 17.60 1.00 2 5 0 15.50 1.00 2 5 0 15.00 1.00 -3 -5 0 1.40 0.40 3 -5 0 1.40 0.40 3 -5 0 1.60 0.20 -3 -5 0 2.20 0.40 -3 5 0 2.30 0.50 -3 5 0 1.60 0.40 3 5 0 1.20 0.40 3 5 0 1.20 0.40 4 -5 0 1.60 0.50 -4 -5 0 1.70 0.40 4 -5 0 1.70 0.30 -4 5 0 2.10 0.50 4 5 0 2.00 0.50 -4 5 0 2.80 0.50 4 5 0 2.10 0.50 4 5 0 2.70 0.50 5 -5 0 21.80 1.40 -5 -5 0 23.60 1.30 5 -5 0 20.30 1.00 -5 5 0 19.00 1.30 5 5 0 21.00 1.00 5 5 0 23.80 1.40 -5 5 0 23.60 1.30 5 5 0 21.90 1.40 6 -5 0 5.20 0.90 -6 -5 0 4.40 0.70 -6 5 0 3.60 0.60 -6 5 0 4.60 0.80 6 5 0 4.30 0.80 6 5 0 3.50 0.70 7 -5 0 8.70 1.20 -7 -5 0 10.30 1.10 -7 -5 0 8.40 1.20 -7 5 0 11.60 1.40 7 5 0 9.90 1.30 8 -5 0 13.10 1.50 -8 -5 0 14.50 1.70 -8 5 0 12.30 1.50 8 5 0 11.90 1.50 9 -5 0 6.90 1.20 -9 -5 0 5.20 1.10 9 5 0 6.50 1.20 -9 5 0 5.40 1.10 10 -5 0 9.00 1.40 -10 -5 0 8.20 1.50 -10 5 0 11.10 1.70 10 5 0 9.10 1.50 11 -5 0 3.90 1.10 -11 -5 0 3.50 1.10 -11 5 0 1.80 1.00 11 5 0 2.20 1.00 0 -6 0 2.50 0.50 0 -6 0 2.70 0.20 0 6 0 2.90 0.60 0 6 0 3.00 0.50 1 -6 0 1.30 0.40 -1 -6 0 1.40 0.40 -1 6 0 1.60 0.40 1 6 0 1.50 0.30 -1 6 0 0.90 0.40 1 6 0 2.00 0.50 1 6 0 1.40 0.40 2 -6 0 16.80 1.20 -2 -6 0 16.30 1.00 2 6 0 16.70 0.90 -2 6 0 16.00 1.10 2 6 0 15.60 1.10 2 6 0 15.70 1.10 -2 6 0 16.00 1.10 -3 -6 0 1.70 0.40 3 -6 0 1.80 0.50 -3 -6 0 1.00 0.40 -3 6 0 0.70 0.30 3 6 0 0.80 0.30 -3 6 0 1.80 0.50 3 6 0 1.80 0.50 3 6 0 0.90 0.40 -4 -6 0 6.30 0.90 -4 -6 0 6.90 0.70 4 -6 0 6.80 1.00 4 6 0 7.20 0.90 -4 6 0 9.60 1.10 4 6 0 6.30 0.90 -4 6 0 7.10 0.90 -5 -6 0 19.10 1.30 5 -6 0 17.10 1.40 5 6 0 17.60 1.40 -5 6 0 19.80 1.40 5 6 0 19.80 1.30 -5 6 0 17.30 1.20 -6 -6 0 2.00 0.60 6 -6 0 2.00 0.70 6 6 0 1.80 0.60 -6 6 0 2.70 0.70 6 6 0 2.80 0.70 -6 6 0 1.50 0.50 7 -6 0 11.40 1.40 -7 -6 0 12.80 1.30 7 6 0 13.30 1.50 -7 6 0 13.30 1.50 7 6 0 12.10 1.50 8 -6 0 13.60 1.70 -8 -6 0 13.30 1.60 8 6 0 11.20 1.50 -8 6 0 10.50 1.40 -9 -6 0 0.80 0.70 9 -6 0 2.00 0.80 9 6 0 0.50 0.60 -9 6 0 2.70 0.90 10 -6 0 3.80 1.00 -10 -6 0 3.30 1.00 -10 6 0 3.90 1.10 10 6 0 5.30 1.20 11 -6 0 3.10 1.10 -11 -6 0 2.20 1.10 -11 6 0 4.00 1.30 11 6 0 3.60 1.10 0 -7 0 0.20 0.30 0 7 0 -0.20 0.20 0 7 0 0.10 0.30 1 -7 0 5.10 0.80 -1 -7 0 5.00 0.70 1 7 0 4.60 0.80 -1 7 0 3.40 0.60 1 7 0 5.50 0.80 -1 7 0 3.20 0.70 -2 -7 0 0.50 0.30 2 -7 0 0.90 0.40 -2 7 0 0.50 0.40 -2 7 0 0.40 0.30 2 7 0 0.70 0.30 2 7 0 1.50 0.50 2 7 0 1.00 0.50 -3 -7 0 25.00 1.30 3 -7 0 25.00 1.60 -3 -7 0 29.90 1.70 3 7 0 26.10 1.30 3 7 0 27.90 1.70 3 7 0 24.10 1.50 -3 7 0 26.20 1.60 -3 7 0 26.50 1.50 -4 -7 0 6.90 0.80 -4 -7 0 5.70 0.90 4 -7 0 6.80 1.00 -4 7 0 7.30 1.00 4 7 0 6.30 0.90 -4 7 0 7.30 1.00 4 7 0 6.80 0.90 5 -7 0 0.60 0.40 -5 -7 0 0.60 0.40 5 7 0 0.50 0.40 -5 7 0 1.20 0.50 5 7 0 0.40 0.40 -5 7 0 1.10 0.50 -6 -7 0 38.90 2.10 6 -7 0 40.90 2.30 6 7 0 35.30 2.10 6 7 0 40.00 2.10 -6 7 0 35.90 1.90 -6 7 0 47.70 2.40 -7 -7 0 6.60 1.00 7 -7 0 10.30 1.50 7 7 0 9.80 1.40 7 7 0 5.40 1.10 -7 7 0 7.80 1.30 -8 -7 0 0.80 0.60 8 -7 0 2.60 0.80 -8 7 0 1.60 0.70 8 7 0 2.50 0.80 -9 -7 0 16.60 2.00 9 -7 0 18.30 2.00 9 7 0 16.20 1.90 -9 7 0 15.70 1.90 -10 -7 0 4.10 1.20 10 -7 0 3.60 1.00 -10 7 0 3.60 1.10 10 7 0 4.40 1.20 11 -7 0 0.60 0.80 11 7 0 0.90 0.90 -11 7 0 2.60 1.10 0 -8 0 348.17 7.40 0 8 0 350.36 7.80 0 8 0 347.77 7.40 1 -8 0 9.10 1.10 -1 -8 0 7.80 1.00 1 8 0 6.60 1.00 1 8 0 8.90 1.20 -1 8 0 8.70 1.20 -1 8 0 6.70 1.00 2 -8 0 1.30 0.50 -2 -8 0 1.40 0.50 2 8 0 1.90 0.60 -2 8 0 0.90 0.50 -2 8 0 1.30 0.50 2 8 0 1.40 0.50 3 -8 0 237.98 6.10 -3 -8 0 244.28 5.40 -3 -8 0 240.78 6.10 3 8 0 240.68 6.10 3 8 0 236.88 5.90 -3 8 0 244.98 6.10 -3 8 0 246.58 5.90 4 -8 0 20.20 1.60 -4 -8 0 20.00 1.50 -4 8 0 18.80 1.50 -4 8 0 21.60 1.60 4 8 0 22.00 1.60 -5 -8 0 0.60 0.50 5 -8 0 0.60 0.50 -5 8 0 0.90 0.60 -5 8 0 0.90 0.50 5 8 0 1.00 0.60 5 8 0 0.80 0.50 -6 -8 0 80.79 3.20 6 -8 0 77.99 3.40 6 8 0 78.89 3.30 -6 8 0 80.29 3.10 -6 8 0 80.39 3.30 6 8 0 80.49 3.20 -7 -8 0 16.70 1.70 7 -8 0 12.70 1.60 7 8 0 14.70 1.70 -7 8 0 14.30 1.70 7 8 0 13.60 1.70 8 -8 0 1.60 0.80 -8 -8 0 4.00 1.00 -8 8 0 2.50 0.90 8 8 0 2.20 0.90 8 8 0 3.70 1.00 -9 -8 0 16.10 2.00 9 -8 0 11.50 1.80 9 8 0 13.90 1.90 -9 8 0 14.10 1.90 10 -8 0 3.60 1.20 -10 -8 0 5.00 1.30 -10 8 0 3.10 1.10 10 8 0 2.70 1.00 0 -9 0 0.20 0.30 0 9 0 -0.10 0.30 0 9 0 0.30 0.40 -1 -9 0 1.50 0.50 1 -9 0 1.00 0.50 -1 9 0 0.60 0.50 -1 9 0 0.30 0.40 1 9 0 0.70 0.50 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9.80 1.40 9 4 3 9.10 1.40 -10 -4 -3 0.30 0.60 -10 4 -3 0.10 0.60 10 4 3 0.50 0.60 -11 -4 -3 7.70 1.50 -11 4 -3 6.90 1.40 11 4 3 4.10 1.20 -12 4 -3 2.60 1.00 12 -5 -3 8.00 1.50 -11 -5 3 1.90 0.90 11 -5 -3 1.00 0.80 -11 5 3 0.00 0.60 11 5 -3 1.10 0.90 10 -5 -3 1.20 0.70 -10 -5 3 1.40 0.70 -10 5 3 1.30 0.80 10 5 -3 0.60 0.70 -9 -5 3 38.50 2.40 9 -5 -3 37.60 2.40 9 5 -3 41.50 2.60 -9 5 3 44.80 2.60 -8 -5 3 1.00 0.60 8 -5 -3 0.50 0.50 -8 5 3 0.50 0.50 8 5 -3 1.80 0.70 -7 -5 3 5.40 1.00 7 -5 -3 4.90 1.00 -7 5 3 6.60 1.10 7 5 -3 5.50 1.30 7 5 -3 5.60 1.00 -6 -5 3 70.69 2.70 6 -5 -3 66.29 2.80 -6 -5 3 65.99 2.30 6 5 -3 69.09 2.40 6 5 -3 72.59 2.80 -6 5 3 71.29 2.90 5 -5 -3 2.70 0.60 -5 -5 3 2.80 0.50 -5 5 3 4.20 0.60 5 5 -3 4.30 0.70 5 5 -3 2.70 0.60 -5 5 3 3.60 0.70 5 5 -3 3.20 0.60 4 -5 -3 5.70 0.40 4 -5 -3 6.50 1.00 4 5 -3 6.00 0.80 4 5 -3 6.20 0.80 4 5 -3 6.80 0.80 -4 5 3 6.60 0.80 4 5 -3 6.10 0.80 -4 5 3 6.90 0.90 3 -5 -3 22.00 1.30 -3 5 3 20.20 0.60 3 5 -3 21.60 1.20 -3 5 3 21.60 1.30 3 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9.10 1.30 8 -7 3 13.30 1.70 -8 7 -3 13.30 1.70 8 7 3 10.60 1.50 8 7 3 8.20 1.40 -9 -7 -3 0.80 0.70 9 -7 3 1.00 0.70 -9 7 -3 1.10 0.70 9 7 3 0.80 0.70 -10 -7 -3 1.30 0.80 10 -7 3 2.90 1.00 -10 7 -3 1.60 0.90 10 7 3 1.40 0.80 11 -7 3 3.00 1.10 -11 7 -3 2.50 1.00 -10 -8 3 0.70 0.80 10 -8 -3 0.40 0.60 10 8 -3 1.00 0.80 -10 8 3 0.90 0.90 9 -8 -3 16.70 2.10 -9 -8 3 17.00 2.00 9 8 -3 16.20 2.00 -9 8 3 13.60 1.90 8 -8 -3 30.10 2.30 -8 -8 3 27.40 2.10 8 8 -3 23.40 2.20 -8 8 3 25.30 2.50 7 -8 -3 0.80 0.60 7 8 -3 1.60 0.70 -7 8 3 1.30 0.70 7 8 -3 1.70 0.70 -6 -8 3 18.00 1.70 6 -8 -3 16.40 1.90 6 8 -3 18.10 1.70 6 8 -3 20.80 1.90 -6 8 3 19.20 1.90 5 -8 -3 56.69 2.80 -5 -8 3 61.59 2.70 5 8 -3 55.79 2.60 -5 8 3 60.49 2.60 5 8 -3 59.39 2.50 -5 8 3 57.09 2.80 4 -8 -3 2.50 0.80 -4 -8 3 3.50 0.80 -4 8 3 1.80 0.60 -4 8 3 2.30 0.70 4 8 -3 3.10 0.70 4 8 -3 3.00 0.70 4 8 -3 1.50 0.60 -3 -8 3 14.10 1.40 3 -8 -3 16.80 1.70 3 8 -3 17.10 1.30 -3 8 3 19.00 1.80 3 8 -3 14.60 1.50 -3 8 3 14.40 1.50 2 -8 -3 53.79 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60.69 2.50 6 3 -4 61.09 2.20 6 3 -4 59.09 2.40 -6 3 4 55.59 2.40 -5 -3 4 21.20 0.90 5 -3 -4 21.30 1.30 -5 -3 4 22.90 1.30 5 -3 -4 21.10 1.10 5 3 -4 20.40 1.30 5 3 -4 21.30 1.20 -5 3 4 23.50 1.40 -5 3 4 21.00 0.80 4 -3 -4 496.95 8.40 -4 -3 4 477.85 8.70 4 -3 -4 500.45 9.10 4 3 -4 495.55 8.30 -4 3 4 492.15 8.10 4 3 -4 500.55 9.00 -4 3 4 494.75 9.00 4 3 -4 498.95 8.80 3 -3 -4 176.98 4.00 3 3 -4 173.98 3.70 -3 3 4 180.18 3.50 3 3 -4 178.38 3.60 -3 3 4 182.78 3.40 -3 3 4 176.48 4.00 3 3 -4 178.08 3.90 3 3 -4 177.48 3.90 2 -3 -4 139.39 3.20 2 -3 -4 142.99 3.00 2 3 -4 143.89 3.20 -2 3 4 141.69 2.70 2 3 -4 140.69 3.10 2 3 -4 144.39 3.20 -2 3 4 143.39 3.30 2 3 -4 135.49 2.90 -1 -3 4 694.63 11.10 1 -3 -4 688.93 11.30 1 -3 -4 687.13 11.30 1 3 -4 683.93 11.40 -1 3 4 719.23 10.80 1 3 -4 712.33 10.90 1 3 -4 706.73 11.50 -1 3 4 709.43 11.50 0 -3 4 205.08 3.80 0 -3 -4 200.88 3.80 0 -3 -4 204.98 4.10 0 3 4 203.98 3.60 0 3 -4 206.68 3.50 0 3 4 201.98 4.10 0 3 -4 203.68 4.20 0 3 -4 205.88 4.10 -1 -3 -4 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7.90 1.20 -8 3 -4 8.90 1.30 8 3 4 9.50 1.30 -9 -3 -4 0.30 0.50 9 -3 4 0.20 0.40 9 3 4 0.30 0.50 -9 3 -4 0.00 0.40 -10 -3 -4 1.80 0.80 10 -3 4 2.50 0.80 10 3 4 1.20 0.70 -10 3 -4 1.40 0.70 -11 -3 -4 3.30 1.10 11 -3 4 2.30 0.90 -11 3 -4 2.80 1.10 11 3 4 3.50 1.10 -12 3 -4 0.60 0.80 12 -4 -4 11.40 1.80 -12 -4 4 10.70 1.80 -12 4 4 11.90 1.90 12 4 -4 10.10 1.80 11 -4 -4 1.70 0.80 -11 -4 4 1.20 0.80 11 4 -4 0.20 0.50 -11 4 4 0.40 0.60 10 -4 -4 5.40 1.20 -10 -4 4 3.80 1.00 -10 4 4 4.90 1.20 10 4 -4 2.80 0.90 -9 -4 4 39.80 2.40 9 -4 -4 38.80 2.40 9 4 -4 34.60 2.30 -9 4 4 32.10 2.20 8 -4 -4 10.30 1.20 -8 -4 4 8.70 1.20 8 -4 -4 8.70 1.20 -8 4 4 9.60 1.30 8 4 -4 10.10 1.20 8 4 -4 9.40 1.30 -7 -4 4 25.90 1.70 7 -4 -4 34.70 2.00 7 -4 -4 33.20 1.60 7 4 -4 28.80 1.60 -7 4 4 27.20 1.80 7 4 -4 28.20 1.80 6 -4 -4 51.29 2.30 -6 -4 4 53.69 2.30 -6 -4 4 51.29 1.80 6 -4 -4 50.29 1.90 6 4 -4 53.39 2.00 6 4 -4 55.39 2.40 5 -4 -4 30.40 1.70 -5 -4 4 33.20 1.30 -5 -4 4 29.20 1.50 5 -4 -4 29.90 1.30 -5 4 4 30.40 1.70 5 4 -4 31.60 1.50 5 4 -4 29.70 1.60 5 4 -4 29.50 1.30 -5 4 4 31.60 1.20 4 -4 -4 88.89 2.80 4 -4 -4 91.19 2.20 4 4 -4 89.69 2.60 4 4 -4 89.19 2.40 4 4 -4 93.79 2.80 4 4 -4 90.09 2.60 -4 4 4 86.09 2.80 -4 4 4 86.69 2.30 3 -4 -4 32.60 1.50 3 4 -4 33.60 1.40 3 4 -4 30.70 1.40 -3 4 4 33.60 1.50 -3 4 4 32.10 1.00 3 4 -4 32.00 1.30 -3 4 4 30.10 1.30 3 4 -4 30.40 1.40 2 -4 -4 14.50 0.90 2 -4 -4 15.00 0.90 2 4 -4 14.50 0.80 -2 4 4 14.50 0.90 -2 4 4 15.20 0.60 2 4 -4 14.10 0.90 2 4 -4 14.70 0.90 -2 4 4 14.50 0.90 2 4 -4 14.00 0.80 -1 -4 4 98.49 2.30 1 -4 -4 100.19 2.60 1 -4 -4 99.69 2.60 -1 4 4 103.89 2.00 1 4 -4 101.79 2.30 1 4 -4 101.59 2.70 1 4 -4 97.79 2.70 -1 4 4 101.69 2.70 0 -4 -4 1.90 0.40 0 -4 4 1.90 0.40 0 -4 -4 1.80 0.40 0 -4 4 2.30 0.30 0 4 4 2.20 0.30 0 4 -4 2.20 0.50 0 4 -4 1.60 0.30 0 4 4 1.50 0.40 -1 -4 -4 3.30 0.40 -1 -4 -4 3.70 0.60 1 -4 4 2.60 0.50 1 -4 4 3.70 0.40 1 4 4 3.40 0.40 -1 4 -4 2.50 0.50 1 4 4 3.80 0.60 -1 4 -4 3.10 0.40 2 -4 4 20.90 0.90 2 -4 4 21.90 1.20 -2 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7.10 1.40 -7 9 -5 10.20 1.60 -8 -9 -5 10.70 1.70 8 -9 5 13.40 2.00 8 9 5 11.60 1.80 9 -9 5 1.20 1.00 8 -10 -5 39.90 2.90 -8 10 5 41.30 3.00 7 -10 -5 1.10 0.80 -7 10 5 2.20 0.90 7 10 -5 2.50 1.00 -6 -10 5 1.30 0.70 6 -10 -5 1.00 0.70 -6 10 5 2.10 0.90 6 10 -5 0.80 0.80 5 -10 -5 107.39 4.00 5 -10 -5 110.59 4.40 5 10 -5 109.49 4.20 -5 10 5 105.59 4.30 -5 10 5 99.49 3.90 4 -10 -5 4.10 1.00 4 -10 -5 4.70 1.00 -4 -10 5 4.90 1.00 4 10 -5 3.40 0.90 -4 10 5 2.10 0.80 3 -10 -5 4.30 1.00 -3 -10 5 3.70 0.80 3 -10 -5 5.10 1.10 -3 10 5 2.30 0.80 3 10 -5 3.00 0.90 2 -10 -5 130.59 4.50 -2 -10 5 128.89 4.30 2 -10 -5 125.39 4.30 -2 10 5 128.99 4.60 2 10 -5 123.59 4.50 -1 -10 5 4.80 1.00 1 -10 -5 4.90 1.00 1 -10 -5 4.30 1.00 1 10 -5 6.90 1.20 -1 10 5 4.10 1.00 0 -10 5 5.60 1.10 0 -10 -5 2.80 0.80 0 10 5 2.60 0.80 0 10 -5 4.20 1.00 1 -10 5 60.09 2.90 -1 -10 -5 63.79 3.10 1 10 5 60.49 3.00 -1 10 -5 60.89 3.10 -2 -10 -5 3.50 0.90 2 -10 5 2.50 0.90 -2 10 -5 3.60 1.00 2 10 5 2.20 0.70 3 -10 5 0.30 0.50 -3 -10 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13.10 1.50 4 -7 8 144.29 4.50 -4 -7 -8 126.99 4.30 4 7 8 128.59 3.90 4 7 8 125.89 4.30 -4 7 -8 133.59 4.40 -5 -7 -8 33.30 2.10 5 -7 8 30.60 2.00 5 7 8 33.80 2.20 5 7 8 32.80 2.00 -5 7 -8 36.50 2.30 6 -7 8 3.80 0.90 -6 -7 -8 4.30 1.00 6 7 8 4.50 1.10 -6 7 -8 4.20 1.00 6 7 8 4.20 1.00 7 -7 8 41.00 2.50 -7 -7 -8 48.20 2.70 7 7 8 43.70 2.60 -7 7 -8 45.70 2.70 7 7 8 41.30 2.60 8 -7 8 11.90 1.70 -8 -7 -8 11.10 1.60 8 7 8 9.50 1.50 -8 7 -8 14.10 1.80 8 7 8 12.20 1.70 -9 -7 -8 0.70 0.80 9 -7 8 1.00 0.90 9 7 8 0.90 0.70 10 8 -8 2.10 1.00 9 -8 -8 4.10 1.20 -9 8 8 6.60 1.50 9 8 -8 5.20 1.20 8 -8 -8 50.89 3.10 -8 8 8 51.29 3.10 8 8 -8 52.49 3.00 7 -8 -8 0.00 0.50 7 8 -8 0.60 0.60 -7 8 8 0.00 0.50 7 8 -8 0.50 0.60 -6 -8 8 5.20 1.00 6 -8 -8 4.80 1.10 -6 8 8 4.60 1.10 6 8 -8 5.50 1.10 -5 -8 8 181.18 5.00 5 -8 -8 184.38 5.60 -5 8 8 172.78 5.50 5 8 -8 171.88 5.00 5 8 -8 181.28 5.30 -4 -8 8 0.60 0.50 4 -8 -8 0.70 0.50 4 -8 -8 1.30 0.50 -4 8 8 0.80 0.60 4 8 -8 -0.30 0.30 4 8 -8 0.50 0.50 3 -8 -8 2.30 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4.50 0.90 -6 3 -10 3.60 0.80 -7 -3 -10 6.50 1.10 -7 -3 -10 6.00 1.10 7 -3 10 6.20 1.10 -7 3 -10 5.50 1.00 7 3 10 5.30 1.10 8 -3 10 71.39 3.20 -8 -3 -10 72.69 3.20 -8 -3 -10 73.89 3.40 8 3 10 70.89 3.40 -8 3 -10 70.49 3.20 9 -3 10 3.00 0.90 -9 -3 -10 2.10 0.80 -9 -3 -10 2.70 0.80 9 3 10 1.10 0.80 -10 -3 -10 0.20 0.70 10 -3 10 -0.10 0.60 10 3 10 0.90 0.80 -11 -3 -10 20.50 3.70 11 -3 10 25.80 2.70 -12 -4 10 12.00 1.80 -11 -4 10 0.50 0.70 11 -4 -10 0.30 0.60 11 4 -10 -0.30 0.70 -11 4 10 0.30 0.70 -10 -4 10 0.60 0.60 10 -4 -10 0.50 0.60 10 4 -10 0.30 0.60 10 4 -10 0.70 0.70 -10 4 10 0.90 0.70 9 -4 -10 45.90 2.80 -9 -4 10 48.90 2.60 -9 4 10 48.90 2.90 9 4 -10 46.50 2.80 9 4 -10 48.40 2.70 -8 -4 10 2.70 0.70 8 -4 -10 2.00 0.70 8 4 -10 3.00 0.90 -8 4 10 3.50 0.90 8 4 -10 3.10 0.80 -7 -4 10 2.60 0.70 7 -4 -10 1.70 0.70 -7 -4 10 0.30 0.50 7 4 -10 3.10 0.80 -7 4 10 1.00 0.60 -7 4 10 1.10 0.50 7 4 -10 1.50 0.60 6 -4 -10 63.49 2.90 -6 -4 10 63.29 2.40 -6 -4 10 68.09 2.90 -6 4 10 62.49 2.40 6 4 -10 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102.09 3.40 4 -3 -14 4.00 0.90 -4 -3 14 2.40 0.70 -4 3 14 3.00 0.70 4 3 -14 3.30 0.80 -4 3 14 2.80 0.70 4 3 -14 3.00 0.70 3 -3 -14 7.80 1.00 -3 -3 14 6.90 1.10 3 -3 -14 10.60 1.30 3 3 -14 7.60 1.00 3 3 -14 9.60 1.30 -3 3 14 7.70 1.00 -3 3 14 8.40 1.00 2 -3 -14 144.29 4.00 2 -3 -14 145.19 4.10 -2 -3 14 141.19 4.30 -2 3 14 150.78 3.90 -2 3 14 144.59 4.10 2 3 -14 143.49 4.10 2 3 -14 138.89 4.30 1 -3 -14 33.80 1.70 -1 -3 14 34.40 1.90 1 -3 -14 39.30 1.90 -1 3 14 37.40 1.70 1 3 -14 36.50 2.00 1 3 -14 36.30 1.90 -1 3 14 39.00 2.00 0 -3 -14 22.50 1.50 0 -3 -14 21.40 1.30 0 -3 14 21.30 1.50 0 3 -14 21.60 1.50 0 3 -14 21.30 1.50 0 3 14 24.10 1.40 0 3 14 21.30 1.40 1 -3 14 97.29 3.40 -1 -3 -14 90.29 3.40 -1 3 -14 98.99 3.30 1 3 14 98.29 3.00 -1 3 -14 102.59 3.50 1 3 14 96.69 3.30 2 -3 14 49.40 2.30 -2 -3 -14 47.00 2.40 2 -3 14 46.10 2.10 2 3 14 45.80 2.20 2 3 14 47.80 2.00 -2 3 -14 45.60 2.40 3 -3 14 61.09 2.70 3 -3 14 61.19 2.50 -3 -3 -14 58.69 2.80 -3 3 -14 59.29 2.80 3 3 14 58.99 2.40 3 3 14 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91.59 3.20 5 4 -14 95.99 3.70 -5 4 14 93.69 3.40 -4 -4 14 6.20 1.10 4 -4 -14 8.80 1.30 -4 4 14 6.60 1.00 4 4 -14 6.20 1.10 -4 4 14 8.20 1.10 4 4 -14 6.90 1.00 3 -4 -14 4.10 0.70 3 -4 -14 3.10 0.80 -3 -4 14 3.60 0.80 -3 4 14 2.40 0.70 3 4 -14 3.20 0.70 -3 4 14 2.60 0.60 3 4 -14 2.50 0.70 -2 -4 14 204.68 5.40 2 -4 -14 199.58 5.10 2 -4 -14 211.08 5.20 2 4 -14 192.48 5.40 2 4 -14 207.68 5.30 -2 4 14 204.08 5.10 -2 4 14 200.88 5.10 1 -4 -14 2.60 0.60 -1 -4 14 2.10 0.60 1 -4 -14 3.50 0.80 -1 4 14 3.90 0.70 1 4 -14 2.50 0.70 1 4 -14 2.80 0.70 -1 4 14 2.70 0.60 0 -4 14 6.10 1.00 0 -4 -14 5.40 0.90 0 4 -14 6.10 1.00 0 4 14 7.40 1.00 0 4 14 6.70 1.00 0 4 -14 7.30 1.10 -1 -4 -14 217.78 5.80 1 -4 14 217.48 5.60 -1 4 -14 218.58 5.70 1 4 14 219.98 5.50 1 4 14 216.38 5.30 -1 4 -14 216.48 5.80 2 -4 14 5.10 1.00 -2 -4 -14 3.80 0.90 2 -4 14 3.50 0.80 2 4 14 3.50 0.70 2 4 14 4.60 0.90 -2 4 -14 4.10 0.90 -3 -4 -14 6.20 1.10 3 -4 14 5.10 0.90 3 -4 14 6.50 1.00 -3 4 -14 5.30 1.00 3 4 14 4.80 0.90 3 4 14 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21 1.70 0.80 -3 4 -21 2.00 0.90 3 4 21 2.70 1.00 4 -4 21 1.20 0.90 6 -5 -21 38.70 2.80 -5 -5 21 15.40 2.10 5 -5 -21 17.60 3.10 5 5 -21 14.70 2.30 -4 -5 21 7.10 1.40 4 5 -21 7.10 1.40 -3 -5 21 50.89 3.10 3 5 -21 47.70 3.00 -2 -5 21 17.40 2.10 2 5 -21 14.80 2.00 2 5 -21 15.30 1.90 -1 -5 21 10.80 1.70 1 -5 -21 10.60 1.70 1 5 -21 12.60 1.80 -1 5 21 13.10 1.70 1 5 -21 12.60 1.90 0 -5 21 39.30 2.60 0 -5 -21 31.10 2.40 0 5 -21 34.10 2.50 0 5 21 38.40 2.50 0 5 -21 38.50 2.70 -1 -5 -21 5.40 1.30 1 -5 21 6.60 1.30 1 -5 21 4.80 1.10 -1 5 -21 8.30 1.60 1 5 21 7.40 1.40 -2 -5 -21 9.10 1.60 2 -5 21 8.00 1.50 -2 5 -21 9.40 1.60 2 5 21 5.80 1.30 3 -5 21 7.10 1.40 3 5 21 7.30 1.40 -4 -6 21 3.70 1.10 -3 -6 21 8.60 1.60 3 6 -21 5.60 1.30 -2 -6 21 1.40 0.90 2 6 -21 1.80 0.90 2 6 -21 1.40 0.80 -1 -6 21 -0.10 0.60 1 -6 -21 0.50 0.80 1 6 -21 -0.20 0.50 1 6 -21 -0.30 0.60 0 -6 21 21.20 2.30 0 -6 -21 23.60 2.50 0 -6 21 24.30 2.50 0 6 -21 20.00 2.40 1 -6 21 1.00 0.80 -1 -6 -21 0.60 0.80 1 -6 21 1.00 0.80 -1 6 -21 0.40 0.80 2 -6 21 2.00 0.90 2 -6 21 3.40 1.10 3 -6 21 21.70 2.70 3 6 21 22.70 3.40 -3 -7 21 0.30 0.70 -2 -7 21 1.10 0.90 2 7 -21 1.20 0.80 1 -7 -21 0.70 0.70 -1 -7 21 0.20 0.70 1 7 -21 -0.10 0.70 0 -7 21 -0.50 0.60 0 -7 -21 0.40 0.80 6 0 -22 4.70 1.30 -6 0 22 5.80 1.30 5 0 -22 7.40 1.40 -5 0 22 5.60 1.30 -4 0 22 159.68 5.60 4 0 -22 160.18 5.50 3 0 -22 4.40 1.10 -3 0 22 3.30 1.00 -2 0 22 6.90 1.30 2 0 -22 8.50 2.00 -1 0 22 110.39 4.50 1 0 -22 111.89 4.30 0 0 22 1.90 0.80 0 0 -22 2.10 0.90 -1 0 -22 4.40 1.20 1 0 22 2.90 1.00 -2 0 -22 17.40 2.20 2 0 22 18.30 2.20 3 0 22 -0.20 0.50 -3 0 -22 1.50 0.90 6 -1 -22 6.20 1.40 -6 -1 22 5.40 1.30 -6 1 22 6.40 1.40 6 1 -22 6.10 1.30 -5 -1 22 4.00 1.10 5 -1 -22 4.20 1.20 5 1 -22 3.20 1.00 -5 1 22 4.80 1.30 4 -1 -22 20.70 2.30 -4 -1 22 25.40 2.50 -4 1 22 21.60 2.30 4 1 -22 18.50 2.20 -3 -1 22 1.30 0.80 3 -1 -22 3.60 1.00 -3 1 22 2.60 1.00 3 1 -22 3.90 1.10 -2 -1 22 0.90 0.70 -2 1 22 -0.70 0.50 2 1 -22 1.30 0.70 1 -1 -22 2.00 0.80 -1 -1 22 3.00 1.00 -1 1 22 1.20 0.70 1 1 -22 0.50 0.60 0 -1 -22 1.70 0.80 0 -1 22 0.30 0.70 0 1 22 -0.10 0.60 0 1 -22 1.20 0.80 1 -1 22 1.00 0.80 -1 -1 -22 1.00 0.80 1 1 22 1.30 0.70 -1 1 -22 1.20 0.80 2 -1 22 0.90 0.80 -2 -1 -22 0.00 0.60 2 1 22 0.30 0.60 -2 1 -22 0.60 0.70 3 -1 22 11.20 1.80 -3 -1 -22 10.40 1.70 -3 1 -22 13.90 2.00 3 1 22 7.80 1.50 -7 2 22 15.50 2.10 6 -2 -22 8.70 1.60 6 2 -22 6.50 1.50 -6 2 22 5.50 1.30 -5 -2 22 11.70 1.80 5 -2 -22 12.50 1.80 -5 2 22 11.90 1.80 5 2 -22 14.70 2.10 -4 -2 22 20.00 2.30 4 -2 -22 12.10 1.80 -4 2 22 11.70 1.70 4 2 -22 9.30 1.60 -3 -2 22 22.40 2.40 3 2 -22 23.20 2.40 -3 2 22 20.50 2.20 -2 -2 22 9.90 1.60 -2 2 22 14.40 1.90 2 2 -22 16.20 2.00 1 -2 -22 4.50 1.10 -1 -2 22 4.90 1.20 -1 2 22 6.30 1.30 1 2 -22 6.10 1.20 1 2 -22 4.60 1.10 0 -2 22 22.50 2.40 0 -2 -22 28.10 2.60 0 2 -22 23.80 2.40 0 2 22 23.30 2.40 1 -2 22 11.00 1.70 -1 -2 -22 13.40 1.80 -1 2 -22 8.30 1.50 1 2 22 9.10 1.60 2 -2 22 3.00 1.00 -2 -2 -22 2.90 1.00 -2 2 -22 6.00 1.30 2 2 22 4.20 1.20 3 -2 22 9.70 1.70 -3 -2 -22 5.90 1.40 -3 2 -22 7.10 1.70 3 2 22 7.80 1.50 -7 3 22 44.80 3.20 6 -3 -22 7.30 1.50 -6 3 22 3.90 1.10 5 -3 -22 6.30 1.30 -5 -3 22 5.40 1.30 5 3 -22 8.10 1.60 -5 3 22 8.30 1.50 -4 -3 22 89.19 4.20 -4 3 22 99.09 4.20 4 3 -22 94.59 4.30 -3 -3 22 35.20 2.60 -3 3 22 41.30 2.70 3 3 -22 37.30 2.70 -2 -3 22 14.90 2.00 2 3 -22 14.20 1.80 -2 3 22 17.60 2.10 -1 -3 22 105.29 4.50 1 -3 -22 109.69 4.40 1 3 -22 108.89 4.40 -1 3 22 112.09 4.50 1 3 -22 114.89 4.50 0 -3 22 49.50 3.10 0 -3 -22 52.79 3.00 0 3 -22 47.90 2.90 0 3 22 53.29 3.00 -1 -3 -22 28.80 2.70 1 -3 22 29.50 2.80 1 3 22 29.50 2.70 -1 3 -22 31.50 2.40 -2 -3 -22 75.89 3.80 2 -3 22 63.49 3.50 2 3 22 70.59 3.60 -2 3 -22 84.29 4.00 3 3 22 31.70 4.30 6 -4 -22 15.20 2.10 5 -4 -22 -0.60 0.50 -4 -4 22 9.90 1.70 -4 4 22 10.50 1.60 4 4 -22 14.00 2.00 -3 -4 22 9.30 1.50 -3 4 22 11.00 1.70 3 4 -22 7.40 1.50 -2 -4 22 0.90 0.70 -2 4 22 1.00 0.70 2 4 -22 1.00 0.80 1 -4 -22 6.00 1.30 -1 -4 22 5.70 1.30 1 4 -22 10.10 1.70 1 4 -22 8.20 1.50 -1 4 22 6.60 1.40 0 -4 22 0.40 0.70 0 -4 -22 0.20 0.60 0 4 -22 0.00 0.60 0 4 -22 0.40 0.70 0 4 22 0.40 0.70 -1 -4 -22 0.00 0.60 1 -4 22 0.10 0.70 -1 4 -22 -0.20 0.50 1 4 22 0.90 0.70 2 -4 22 2.70 1.10 -2 -4 -22 1.90 0.90 2 4 22 2.80 1.00 -2 4 -22 2.70 1.20 -3 -5 22 15.70 2.10 3 5 -22 14.80 2.10 -2 -5 22 6.00 1.30 2 5 -22 7.00 1.50 1 -5 -22 20.80 2.20 -1 -5 22 20.80 2.30 1 5 -22 21.00 2.40 1 5 -22 15.00 2.00 0 -5 -22 20.70 2.30 0 -5 22 20.60 2.30 0 5 -22 21.30 2.40 0 5 22 18.50 2.10 0 5 -22 23.90 2.50 1 -5 22 6.40 1.40 -1 -5 -22 4.80 1.20 1 -5 22 4.80 1.30 1 5 22 3.90 1.10 -1 5 -22 4.60 1.50 2 5 22 14.30 1.90 -1 -6 22 -0.50 0.60 1 -6 -22 0.20 0.70 1 6 -22 0.10 0.60 0 -6 22 -0.10 0.70 0 -6 22 0.00 0.60 0 -6 -22 0.40 0.80 1 -6 22 0.10 0.80 -5 0 23 10.50 1.80 5 0 -23 11.60 1.80 -4 0 23 -0.10 0.70 4 0 -23 -0.20 0.60 -3 0 23 0.80 0.80 3 0 -23 0.60 0.70 -2 0 23 1.40 0.80 -1 0 23 0.50 0.60 1 0 -23 1.80 0.80 0 0 -23 0.20 0.60 0 0 23 0.10 0.70 1 0 23 0.50 0.70 -1 0 -23 0.20 0.60 -2 0 -23 0.30 0.60 5 -1 -23 33.70 2.60 -5 1 23 40.10 2.80 5 1 -23 33.50 2.70 -4 -1 23 1.50 0.80 4 -1 -23 0.00 0.60 -4 1 23 0.80 0.80 4 1 -23 0.80 0.70 -3 -1 23 1.70 0.80 -3 1 23 2.60 0.90 3 1 -23 2.70 0.90 -2 -1 23 41.40 2.80 2 1 -23 34.20 3.10 -2 1 23 42.20 2.80 1 -1 -23 10.60 1.60 -1 -1 23 9.20 1.60 1 1 -23 10.90 1.60 -1 1 23 10.30 1.70 0 -1 23 3.70 1.10 0 -1 -23 5.50 1.20 0 1 23 5.70 1.30 0 1 -23 5.20 1.30 -1 -1 -23 20.50 2.40 1 -1 23 13.60 2.00 -1 1 -23 17.00 2.10 1 1 23 12.60 1.90 -2 -1 -23 14.90 2.10 -2 1 -23 10.00 1.80 5 -2 -23 66.79 3.60 5 2 -23 67.09 4.30 -5 2 23 68.29 3.70 -4 -2 23 6.30 1.60 4 -2 -23 9.20 2.30 4 2 -23 8.00 1.50 -4 2 23 8.30 1.50 -3 -2 23 6.30 1.40 -3 2 23 9.20 1.50 3 2 -23 9.20 1.60 -2 -2 23 141.49 5.40 2 2 -23 147.19 5.30 -2 2 23 144.39 5.30 -1 -2 23 1.80 0.90 1 -2 -23 5.20 1.20 1 2 -23 4.20 1.10 -1 2 23 4.00 1.20 0 -2 -23 5.40 1.20 0 -2 23 4.40 1.20 0 2 -23 5.70 1.30 0 2 23 6.70 1.40 -1 -2 -23 155.28 5.60 1 -2 23 149.39 5.80 1 2 23 141.99 5.40 5 -3 -23 13.50 1.90 -5 3 23 15.50 2.10 4 3 -23 10.00 1.70 -4 3 23 11.90 1.80 -3 -3 23 0.80 1.00 -3 3 23 2.20 0.90 3 3 -23 2.30 0.90 -2 -3 23 5.90 1.40 -2 3 23 7.10 1.40 2 3 -23 4.40 1.20 -1 -3 23 3.40 1.10 1 -3 -23 5.20 1.20 -1 3 23 5.50 1.20 1 3 -23 7.40 1.40 1 3 -23 5.80 1.30 0 -3 23 -0.10 0.70 0 -3 -23 1.00 0.80 0 3 -23 0.40 0.70 0 3 23 0.50 0.70 -1 -3 -23 0.10 0.70 -1 3 -23 -0.10 0.70 1 3 23 -0.30 0.60 3 4 -23 12.50 1.90 -2 4 23 1.90 0.90 2 4 -23 2.80 1.10 1 -4 -23 13.20 1.80 1 4 -23 16.20 2.10 -1 4 23 16.20 2.10 1 4 -23 20.20 2.30 0 -4 -23 -0.10 0.70 0 4 -23 1.70 0.90 0 4 23 1.10 0.90 1 4 23 1.00 0.90 1 5 -23 0.20 1.00 1 5 -23 0.10 0.60 0 -5 23 0.20 0.70 0 5 -23 0.40 0.70 0 5 23 1.30 0.90 4 0 -24 2.30 1.00 1 0 -24 3.30 1.10 0 0 -24 105.09 4.50 4 -1 -24 3.80 1.20 4 1 -24 3.40 1.10 3 1 -24 28.70 2.80 1 -1 -24 2.40 1.10 1 1 -24 3.00 1.00 0 -1 -24 14.90 2.00 0 1 -24 11.80 1.70 3 2 -24 0.10 0.70 2 2 -24 -0.20 0.80 -2 2 24 0.20 0.80 1 2 -24 0.50 0.70 0 -2 -24 0.50 0.80 0 2 -24 0.70 0.80 -2 3 24 37.40 4.70 2 3 -24 49.60 3.10 1 3 -24 13.30 1.80 0 -3 -24 41.50 3.90 1 4 -24 0.70 1.30 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 48387 _shelx_res_file ; TITL MS20182020_0m_a.res in P2(1) compound1.res created by SHELXL-2018/3 at 18:35:06 on 03-Mar-2023 REM Old TITL MS20182020_0m in P2(1) REM SHELXT solution in P2(1) REM R1 0.093, Rweak 0.004, Alpha 0.003, Orientation as input REM Flack x = 0.440 ( 0.049 ) from Parsons' quotients REM Formula found by SHELXT: C30 Cl6 O12 S6 CELL 0.71073 9.7839 10.2313 18.2717 90 97.125 90 ZERR 12 0.0011 0.0011 0.002 0 0.001 0 LATT -1 SYMM -X,0.5+Y,-Z SFAC C H Cl N O S UNIT 48 24 12 12 24 12 EQIV $1 1-X,0.5+Y,-Z EQIV $2 1-X,-0.5+Y,-Z EQIV $3 1-X,-0.5+Y,1-Z EQIV $4 1-X,0.5+Y,1-Z L.S. 10 PLAN 6 SIZE 0.09 0.09 0.11 TEMP -148.14 HTAB C3 O7_$1 HTAB C4 N4_$2 HTAB C7 O3_$2 HTAB C8 N2_$1 HTAB C11 O11_$3 HTAB C12 N6_$4 HTAB C15 O1_$1 HTAB C16 N1_$2 HTAB C19 O9_$4 HTAB C20 N5_$3 HTAB C23 O5_$3 HTAB C24 N3_$4 CONF RTAB S..O S1 O6 RTAB S..O S2 O10 RTAB S..O S3 O2 RTAB S..O S4 O12 RTAB S..O S5 O4 RTAB S..O S6 O8 BOND $H LIST 4 MORE -1 fmap 2 acta TWIN -1 0 0 0 -1 0 0 0 -1 2 REM REM REM WGHT 0.035600 BASF 0.44014 FVAR 0.16327 CL1 3 0.211828 0.713217 -0.505273 11.00000 0.03279 0.03389 = 0.01531 0.00005 0.00409 0.00393 S1 6 0.133547 0.801449 -0.162765 11.00000 0.02610 0.01773 = 0.01612 -0.00203 0.00403 0.00087 O1 5 0.166490 0.645507 -0.267841 11.00000 0.02338 0.01505 = 0.01696 0.00108 0.00215 -0.00053 O2 5 0.163917 0.539535 -0.159815 11.00000 0.03491 0.01964 = 0.02364 0.00523 0.00452 0.00080 N1 4 0.138823 0.864003 -0.247861 11.00000 0.02618 0.01837 = 0.01798 0.00083 0.00389 -0.00036 C1 1 0.156706 0.640389 -0.192219 11.00000 0.01622 0.02285 = 0.01876 -0.00161 0.00114 -0.00224 C2 1 0.156471 0.772522 -0.293190 11.00000 0.02005 0.01973 = 0.02062 -0.00015 0.00283 -0.00209 C3 1 0.167936 0.791666 -0.370553 11.00000 0.02582 0.02018 = 0.01664 0.00216 0.00168 -0.00025 AFIX 43 H3 2 0.155002 0.876711 -0.391116 11.00000 -1.20000 AFIX 0 C4 1 0.196127 0.693169 -0.413566 11.00000 0.02792 0.02261 = 0.01267 0.00330 -0.00154 -0.00053 AFIX 43 H4 2 0.208059 0.608274 -0.392693 11.00000 -1.20000 AFIX 0 CL6 3 0.822181 0.533321 1.006826 11.00000 0.03320 0.03131 = 0.01375 -0.00172 0.00338 0.00232 S6 6 0.863507 0.436057 0.660667 11.00000 0.02566 0.01916 = 0.01541 -0.00064 0.00480 0.00261 O11 5 0.840878 0.593011 0.765824 11.00000 0.02357 0.01531 = 0.01737 -0.00040 0.00356 0.00179 O12 5 0.842369 0.698810 0.657624 11.00000 0.04100 0.02228 = 0.01761 0.00540 0.00394 0.00389 N6 4 0.859994 0.374086 0.746239 11.00000 0.02663 0.01813 = 0.01491 -0.00109 0.00214 0.00101 C21 1 0.846543 0.597824 0.689930 11.00000 0.01710 0.02111 = 0.01365 0.00030 0.00097 0.00156 C22 1 0.849079 0.467153 0.791704 11.00000 0.01711 0.01025 = 0.01933 0.00115 0.00074 0.00199 C23 1 0.844186 0.451173 0.870264 11.00000 0.02048 0.01690 = 0.01679 0.00078 -0.00017 -0.00068 AFIX 43 H23 2 0.851058 0.365881 0.890943 11.00000 -1.20000 AFIX 0 C24 1 0.830328 0.552902 0.914014 11.00000 0.02411 0.02385 = 0.01237 0.00131 0.00142 -0.00219 AFIX 43 H24 2 0.824801 0.638357 0.893524 11.00000 -1.20000 AFIX 0 CL5 3 0.501053 0.460630 0.671195 11.00000 0.02984 0.03833 = 0.01372 0.00116 0.00385 -0.00489 S5 6 0.541868 0.558648 0.324884 11.00000 0.02657 0.02191 = 0.01509 0.00120 0.00231 -0.00607 O9 5 0.495741 0.403933 0.427906 11.00000 0.02616 0.01760 = 0.01584 -0.00007 0.00303 -0.00321 O10 5 0.470830 0.304374 0.317008 11.00000 0.04004 0.02175 = 0.01988 -0.00417 0.00565 -0.00550 N5 4 0.554387 0.617220 0.411978 11.00000 0.02599 0.02148 = 0.01753 0.00035 0.00382 -0.00387 C17 1 0.496900 0.402119 0.351470 11.00000 0.02274 0.01983 = 0.01937 -0.00037 0.00406 0.00238 C18 1 0.527764 0.527091 0.456226 11.00000 0.01579 0.02246 = 0.02099 -0.00115 0.00286 -0.00007 C19 1 0.529562 0.542654 0.534843 11.00000 0.02054 0.02186 = 0.02039 -0.00538 0.00305 -0.00062 AFIX 43 H19 2 0.550834 0.625887 0.556338 11.00000 -1.20000 AFIX 0 C20 1 0.502347 0.444018 0.578014 11.00000 0.01865 0.02235 = 0.01692 -0.00076 0.00120 -0.00104 AFIX 43 H20 2 0.482760 0.360684 0.556280 11.00000 -1.20000 AFIX 0 CL2 3 0.527365 0.292441 -0.171996 11.00000 0.04300 0.03526 = 0.01395 -0.00051 0.00526 -0.01108 S2 6 0.494907 0.192469 0.174570 11.00000 0.02519 0.01990 = 0.01555 0.00135 0.00332 -0.00051 O3 5 0.524482 0.349059 0.069797 11.00000 0.02513 0.01692 = 0.01382 -0.00050 0.00172 -0.00045 O4 5 0.526738 0.455611 0.177838 11.00000 0.04051 0.02376 = 0.01734 -0.00209 0.00636 -0.00072 N2 4 0.495258 0.130994 0.088694 11.00000 0.03048 0.01780 = 0.01631 0.00002 0.00341 0.00097 C5 1 0.517496 0.354335 0.144989 11.00000 0.01803 0.01814 = 0.01721 0.00260 0.00080 0.00074 C6 1 0.509335 0.223947 0.043046 11.00000 0.01779 0.01665 = 0.01557 -0.00108 -0.00044 0.00171 C7 1 0.510336 0.208659 -0.035137 11.00000 0.02412 0.01307 = 0.01622 -0.00183 0.00396 -0.00085 AFIX 43 H7 2 0.498981 0.123787 -0.056097 11.00000 -1.20000 AFIX 0 C8 1 0.526544 0.308917 -0.078606 11.00000 0.02486 0.02452 = 0.01439 -0.00208 -0.00051 -0.00387 AFIX 43 H8 2 0.538220 0.393562 -0.057378 11.00000 -1.20000 AFIX 0 CL3 3 0.172780 0.543553 0.336162 11.00000 0.03182 0.03144 = 0.01448 -0.00092 0.00418 0.00456 S3 6 0.192375 0.433150 -0.011048 11.00000 0.03074 0.01992 = 0.01465 -0.00018 0.00231 0.00535 O5 5 0.163009 0.592011 0.092588 11.00000 0.02815 0.01482 = 0.01621 -0.00116 0.00241 0.00156 O6 5 0.135556 0.691212 -0.018180 11.00000 0.04336 0.02155 = 0.02018 0.00197 0.00417 0.00311 N3 4 0.207992 0.375853 0.076400 11.00000 0.02997 0.01825 = 0.01385 0.00046 -0.00010 0.00561 C9 1 0.158696 0.593569 0.015981 11.00000 0.02074 0.02071 = 0.01525 -0.00086 -0.00151 0.00095 C10 1 0.190075 0.469947 0.121283 11.00000 0.01807 0.01174 = 0.01802 0.00091 -0.00120 0.00217 C11 1 0.193131 0.455783 0.200019 11.00000 0.02197 0.01526 = 0.01804 0.00069 0.00520 0.00106 AFIX 43 H11 2 0.210038 0.372181 0.221905 11.00000 -1.20000 AFIX 0 C12 1 0.172700 0.557680 0.242494 11.00000 0.02497 0.02170 = 0.01389 0.00128 0.00192 -0.00009 AFIX 43 H12 2 0.157529 0.641210 0.220259 11.00000 -1.20000 AFIX 0 CL4 3 0.834759 0.694701 0.163612 11.00000 0.03659 0.03080 = 0.01340 -0.00025 0.00395 0.00249 S4 6 0.833740 0.808843 0.511231 11.00000 0.02602 0.01831 = 0.01379 -0.00207 0.00180 0.00223 O7 5 0.865093 0.650293 0.407720 11.00000 0.02311 0.01439 = 0.01449 0.00088 0.00432 0.00171 O8 5 0.889742 0.550846 0.518630 11.00000 0.04215 0.02048 = 0.01783 0.00419 0.00451 0.00539 N4 4 0.815689 0.865596 0.424236 11.00000 0.02246 0.02121 = 0.01606 0.00048 0.00281 -0.00111 C13 1 0.867852 0.649086 0.484432 11.00000 0.01731 0.02389 = 0.01541 -0.00243 0.00359 -0.00051 C14 1 0.833229 0.773213 0.379590 11.00000 0.01355 0.01905 = 0.01892 0.00342 0.00371 0.00092 C15 1 0.823711 0.786458 0.300231 11.00000 0.02325 0.02014 = 0.01564 0.00566 0.00420 0.00054 AFIX 43 H15 2 0.803148 0.869426 0.278237 11.00000 -1.20000 AFIX 0 C16 1 0.843260 0.684464 0.257565 11.00000 0.02073 0.02614 = 0.01314 0.00049 0.00280 -0.00074 AFIX 43 H16 2 0.862883 0.601981 0.280348 11.00000 -1.20000 AFIX 0 HKLF 4 REM MS20182020_0m_a.res in P2(1) REM wR2 = 0.0846, GooF = S = 1.049, Restrained GooF = 1.049 for all data REM R1 = 0.0362 for 7423 Fo > 4sig(Fo) and 0.0494 for all 9072 data REM 488 parameters refined using 1 restraints END WGHT 0.0356 0.0000 REM Highest difference peak 0.363, deepest hole -0.414, 1-sigma level 0.080 Q1 1 0.5039 0.2849 0.1623 11.00000 0.05 0.36 Q2 1 0.5384 0.6091 0.3718 11.00000 0.05 0.36 Q3 1 0.8689 0.4148 0.7075 11.00000 0.05 0.32 Q4 1 0.2003 0.4005 0.0371 11.00000 0.05 0.31 Q5 1 0.9652 0.3274 0.8208 11.00000 0.05 0.31 Q6 1 0.2231 0.4860 0.1697 11.00000 0.05 0.30 ; _shelx_res_checksum 5325 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -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 Cl Cl1 0.21183(12) 0.71322(13) -0.50527(6) 0.0272(3) Uani d 1 . . S S1 0.13355(12) 0.80145(12) -0.16277(7) 0.0199(3) Uani d 1 . . O O1 0.1665(3) 0.6455(3) -0.26784(16) 0.0185(7) Uani d 1 . . O O2 0.1639(3) 0.5395(4) -0.15982(16) 0.0260(7) Uani d 1 . . N N1 0.1388(4) 0.8640(4) -0.2479(2) 0.0207(9) Uani d 1 . . C C1 0.1567(4) 0.6404(5) -0.1922(2) 0.0194(9) Uani d 1 . . C C2 0.1565(5) 0.7725(5) -0.2932(3) 0.0201(11) Uani d 1 . . C C3 0.1679(4) 0.7917(5) -0.3706(2) 0.0210(10) Uani d 1 . . H H3 0.155002 0.876711 -0.391116 0.025 Uiso calc 1 . . C C4 0.1961(4) 0.6932(5) -0.4136(2) 0.0214(10) Uani d 1 . . H H4 0.208059 0.608274 -0.392693 0.026 Uiso calc 1 . . Cl Cl6 0.82218(12) 0.53332(12) 1.00683(6) 0.0260(3) Uani d 1 . . S S6 0.86351(11) 0.43606(11) 0.66067(6) 0.0199(3) Uani d 1 . . O O11 0.8409(3) 0.5930(3) 0.76582(16) 0.0187(7) Uani d 1 . . O O12 0.8424(3) 0.6988(3) 0.65762(15) 0.0269(8) Uani d 1 . . N N6 0.8600(4) 0.3741(4) 0.7462(2) 0.0199(9) Uani d 1 . . C C21 0.8465(4) 0.5978(5) 0.6899(2) 0.0174(9) Uani d 1 . . C C22 0.8491(4) 0.4672(5) 0.7917(3) 0.0157(10) Uani d 1 . . C C23 0.8442(4) 0.4512(5) 0.8703(2) 0.0183(10) Uani d 1 . . H H23 0.851058 0.365881 0.890943 0.022 Uiso calc 1 . . C C24 0.8303(4) 0.5529(5) 0.9140(2) 0.0202(10) Uani d 1 . . H H24 0.824801 0.638357 0.893524 0.024 Uiso calc 1 . . Cl Cl5 0.50105(12) 0.46063(14) 0.67119(6) 0.0272(3) Uani d 1 . . S S5 0.54187(11) 0.55865(12) 0.32488(6) 0.0212(3) Uani d 1 . . O O9 0.4957(3) 0.4039(3) 0.42791(18) 0.0198(8) Uani d 1 . . O O10 0.4708(3) 0.3044(3) 0.31701(16) 0.0271(8) Uani d 1 . . N N5 0.5544(4) 0.6172(4) 0.41198(19) 0.0216(8) Uani d 1 . . C C17 0.4969(4) 0.4021(5) 0.3515(2) 0.0205(10) Uani d 1 . . C C18 0.5278(4) 0.5271(5) 0.4562(3) 0.0197(11) Uani d 1 . . C C19 0.5296(4) 0.5427(5) 0.5348(2) 0.0209(10) Uani d 1 . . H H19 0.550834 0.625887 0.556338 0.025 Uiso calc 1 . . C C20 0.5023(4) 0.4440(5) 0.5780(2) 0.0194(10) Uani d 1 . . H H20 0.482760 0.360684 0.556280 0.023 Uiso calc 1 . . Cl Cl2 0.52737(13) 0.29244(13) -0.17200(6) 0.0306(3) Uani d 1 . . S S2 0.49491(12) 0.19247(11) 0.17457(6) 0.0201(3) Uani d 1 . . O O3 0.5245(3) 0.3491(3) 0.06980(16) 0.0187(7) Uani d 1 . . O O4 0.5267(3) 0.4556(4) 0.17784(16) 0.0270(7) Uani d 1 . . N N2 0.4953(4) 0.1310(4) 0.08869(19) 0.0215(9) Uani d 1 . . C C5 0.5175(4) 0.3543(4) 0.1450(2) 0.0179(9) Uani d 1 . . C C6 0.5093(4) 0.2239(5) 0.0430(2) 0.0169(10) Uani d 1 . . C C7 0.5103(4) 0.2087(5) -0.0351(2) 0.0177(10) Uani d 1 . . H H7 0.498981 0.123787 -0.056097 0.021 Uiso calc 1 . . C C8 0.5265(4) 0.3089(6) -0.0786(2) 0.0215(10) Uani d 1 . . H H8 0.538220 0.393562 -0.057378 0.026 Uiso calc 1 . . Cl Cl3 0.17278(12) 0.54355(13) 0.33616(6) 0.0258(3) Uani d 1 . . S S3 0.19237(12) 0.43315(11) -0.01105(6) 0.0218(3) Uani d 1 . . O O5 0.1630(3) 0.5920(3) 0.09259(17) 0.0198(8) Uani d 1 . . O O6 0.1356(3) 0.6912(3) -0.01818(16) 0.0283(8) Uani d 1 . . N N3 0.2080(4) 0.3759(4) 0.0764(2) 0.0209(9) Uani d 1 . . C C9 0.1587(4) 0.5936(5) 0.0160(2) 0.0192(10) Uani d 1 . . C C10 0.1901(4) 0.4699(5) 0.1213(3) 0.0162(10) Uani d 1 . . C C11 0.1931(4) 0.4558(5) 0.2000(2) 0.0182(9) Uani d 1 . . H H11 0.210038 0.372181 0.221905 0.022 Uiso calc 1 . . C C12 0.1727(4) 0.5577(5) 0.2425(2) 0.0202(10) Uani d 1 . . H H12 0.157529 0.641210 0.220259 0.024 Uiso calc 1 . . Cl Cl4 0.83476(13) 0.69470(13) 0.16361(6) 0.0269(3) Uani d 1 . . S S4 0.83374(12) 0.80884(11) 0.51123(7) 0.0194(3) Uani d 1 . . O O7 0.8651(3) 0.6503(3) 0.40772(15) 0.0172(7) Uani d 1 . . O O8 0.8897(3) 0.5508(3) 0.51863(15) 0.0268(7) Uani d 1 . . N N4 0.8157(4) 0.8656(4) 0.4242(2) 0.0199(9) Uani d 1 . . C C13 0.8679(4) 0.6491(5) 0.4844(2) 0.0187(9) Uani d 1 . . C C14 0.8332(4) 0.7732(5) 0.3796(3) 0.0170(11) Uani d 1 . . C C15 0.8237(4) 0.7865(5) 0.3002(2) 0.0195(10) Uani d 1 . . H H15 0.803148 0.869426 0.278237 0.023 Uiso calc 1 . . C C16 0.8433(4) 0.6845(5) 0.2576(2) 0.0199(10) Uani d 1 . . H H16 0.862883 0.601981 0.280348 0.024 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 Cl1 0.0328(6) 0.0339(7) 0.0153(6) 0.0039(6) 0.0041(4) 0.0000(5) S1 0.0261(6) 0.0177(6) 0.0161(6) 0.0009(5) 0.0040(4) -0.0020(5) O1 0.0234(15) 0.0150(17) 0.0170(17) -0.0005(13) 0.0021(12) 0.0011(14) O2 0.0349(18) 0.0196(18) 0.0236(18) 0.0008(15) 0.0045(13) 0.0052(16) N1 0.0262(19) 0.018(2) 0.018(2) -0.0004(16) 0.0039(15) 0.0008(18) C1 0.016(2) 0.023(2) 0.019(2) -0.0022(17) 0.0011(16) -0.0016(19) C2 0.020(2) 0.020(3) 0.021(3) -0.0021(19) 0.0028(17) 0.000(2) C3 0.026(2) 0.020(3) 0.017(2) 0.000(2) 0.0017(17) 0.002(2) C4 0.028(2) 0.023(3) 0.013(2) -0.001(2) -0.0015(17) 0.003(2) Cl6 0.0332(6) 0.0313(7) 0.0137(5) 0.0023(6) 0.0034(4) -0.0017(5) S6 0.0257(6) 0.0192(6) 0.0154(6) 0.0026(5) 0.0048(4) -0.0006(5) O11 0.0236(16) 0.0153(18) 0.0174(18) 0.0018(13) 0.0036(13) -0.0004(14) O12 0.0410(19) 0.0223(19) 0.0176(16) 0.0039(14) 0.0039(13) 0.0054(14) N6 0.0266(19) 0.018(2) 0.015(2) 0.0010(16) 0.0021(14) -0.0011(17) C21 0.0171(19) 0.021(2) 0.014(2) 0.0016(17) 0.0010(16) 0.0003(19) C22 0.017(2) 0.010(3) 0.019(2) 0.0020(17) 0.0007(16) 0.001(2) C23 0.020(2) 0.017(2) 0.017(2) -0.0007(18) -0.0002(16) 0.001(2) C24 0.024(2) 0.024(3) 0.012(2) -0.002(2) 0.0014(16) 0.001(2) Cl5 0.0298(6) 0.0383(8) 0.0137(5) -0.0049(6) 0.0039(4) 0.0012(5) S5 0.0266(5) 0.0219(6) 0.0151(5) -0.0061(5) 0.0023(4) 0.0012(5) O9 0.0262(17) 0.0176(18) 0.0158(18) -0.0032(14) 0.0030(13) -0.0001(15) O10 0.0400(18) 0.0217(18) 0.0199(16) -0.0055(15) 0.0056(13) -0.0042(14) N5 0.0260(19) 0.021(2) 0.0175(19) -0.0039(16) 0.0038(15) 0.0003(16) C17 0.023(2) 0.020(2) 0.019(2) 0.0024(19) 0.0041(18) 0.000(2) C18 0.016(2) 0.022(3) 0.021(3) 0.000(2) 0.0029(18) -0.001(2) C19 0.021(2) 0.022(3) 0.020(2) -0.001(2) 0.0031(17) -0.005(2) C20 0.019(2) 0.022(3) 0.017(2) -0.0010(19) 0.0012(17) -0.001(2) Cl2 0.0430(7) 0.0353(8) 0.0140(5) -0.0111(6) 0.0053(5) -0.0005(5) S2 0.0252(6) 0.0199(7) 0.0155(6) -0.0005(5) 0.0033(4) 0.0014(5) O3 0.0251(15) 0.0169(17) 0.0138(16) -0.0004(13) 0.0017(12) -0.0005(13) O4 0.0405(19) 0.0238(18) 0.0173(16) -0.0007(15) 0.0064(13) -0.0021(15) N2 0.030(2) 0.018(2) 0.016(2) 0.0010(16) 0.0034(15) 0.0000(17) C5 0.0180(19) 0.018(2) 0.017(2) 0.0007(16) 0.0008(16) 0.0026(18) C6 0.018(2) 0.017(3) 0.016(2) 0.0017(19) -0.0004(16) -0.001(2) C7 0.024(2) 0.013(2) 0.016(2) -0.0009(19) 0.0040(17) -0.002(2) C8 0.025(2) 0.025(3) 0.014(2) -0.004(2) -0.0005(17) -0.002(2) Cl3 0.0318(6) 0.0314(7) 0.0145(5) 0.0046(5) 0.0042(4) -0.0009(5) S3 0.0307(6) 0.0199(7) 0.0147(6) 0.0053(5) 0.0023(4) -0.0002(5) O5 0.0282(16) 0.0148(18) 0.0162(18) 0.0016(13) 0.0024(13) -0.0012(14) O6 0.0434(19) 0.0215(19) 0.0202(17) 0.0031(15) 0.0042(13) 0.0020(15) N3 0.030(2) 0.018(2) 0.014(2) 0.0056(16) -0.0001(15) 0.0005(17) C9 0.021(2) 0.021(2) 0.015(2) 0.0009(18) -0.0015(16) -0.0009(19) C10 0.018(2) 0.012(3) 0.018(2) 0.0022(19) -0.0012(16) 0.001(2) C11 0.022(2) 0.015(2) 0.018(2) 0.0011(18) 0.0052(16) 0.0007(19) C12 0.025(2) 0.022(3) 0.014(2) 0.000(2) 0.0019(17) 0.001(2) Cl4 0.0366(6) 0.0308(7) 0.0134(5) 0.0025(5) 0.0040(4) -0.0002(5) S4 0.0260(6) 0.0183(6) 0.0138(6) 0.0022(5) 0.0018(4) -0.0021(5) O7 0.0231(15) 0.0144(16) 0.0145(16) 0.0017(12) 0.0043(11) 0.0009(13) O8 0.0421(18) 0.0205(18) 0.0178(15) 0.0054(15) 0.0045(13) 0.0042(15) N4 0.0225(18) 0.021(2) 0.016(2) -0.0011(16) 0.0028(14) 0.0005(17) C13 0.017(2) 0.024(2) 0.015(2) -0.0005(17) 0.0036(16) -0.0024(18) C14 0.014(2) 0.019(3) 0.019(3) 0.0009(18) 0.0037(16) 0.003(2) C15 0.023(2) 0.020(3) 0.016(2) 0.0005(19) 0.0042(17) 0.006(2) C16 0.021(2) 0.026(3) 0.013(2) -0.001(2) 0.0028(16) 0.000(2) 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' Cl Cl 0.1484 0.1585 '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 N1 S1 C1 . . 93.1(2) ? C2 O1 C1 . . 110.9(4) ? C2 N1 S1 . . 110.0(4) ? O1 C1 S1 . . 107.2(3) ? O2 C1 S1 . . 131.6(4) ? O2 C1 O1 . . 121.2(4) ? O1 C2 C3 . . 116.4(5) ? N1 C2 O1 . . 118.9(4) ? N1 C2 C3 . . 124.7(5) ? C2 C3 H3 . . 119.2 ? C4 C3 C2 . . 121.5(5) ? C4 C3 H3 . . 119.2 ? Cl1 C4 H4 . . 118.7 ? C3 C4 Cl1 . . 122.6(4) ? C3 C4 H4 . . 118.7 ? N6 S6 C21 . . 93.3(2) ? C22 O11 C21 . . 111.6(4) ? C22 N6 S6 . . 109.6(3) ? O11 C21 S6 . . 106.7(3) ? O12 C21 S6 . . 131.9(4) ? O12 C21 O11 . . 121.4(4) ? O11 C22 C23 . . 116.1(4) ? N6 C22 O11 . . 118.8(4) ? N6 C22 C23 . . 125.1(4) ? C22 C23 H23 . . 119.2 ? C24 C23 C22 . . 121.7(5) ? C24 C23 H23 . . 119.2 ? Cl6 C24 H24 . . 119.2 ? C23 C24 Cl6 . . 121.5(4) ? C23 C24 H24 . . 119.2 ? N5 S5 C17 . . 93.1(2) ? C18 O9 C17 . . 110.9(4) ? C18 N5 S5 . . 110.1(3) ? O9 C17 S5 . . 107.4(3) ? O10 C17 S5 . . 131.9(4) ? O10 C17 O9 . . 120.7(4) ? O9 C18 C19 . . 116.6(5) ? N5 C18 O9 . . 118.5(4) ? N5 C18 C19 . . 125.0(5) ? C18 C19 H19 . . 119.0 ? C20 C19 C18 . . 121.9(5) ? C20 C19 H19 . . 119.0 ? Cl5 C20 H20 . . 118.6 ? C19 C20 Cl5 . . 122.8(4) ? C19 C20 H20 . . 118.6 ? N2 S2 C5 . . 92.9(2) ? C6 O3 C5 . . 111.9(3) ? C6 N2 S2 . . 109.9(3) ? O3 C5 S2 . . 106.9(3) ? O4 C5 S2 . . 131.6(4) ? O4 C5 O3 . . 121.5(4) ? O3 C6 C7 . . 116.2(4) ? N2 C6 O3 . . 118.4(4) ? N2 C6 C7 . . 125.4(5) ? C6 C7 H7 . . 119.0 ? C8 C7 C6 . . 122.0(5) ? C8 C7 H7 . . 119.0 ? Cl2 C8 H8 . . 118.7 ? C7 C8 Cl2 . . 122.6(4) ? C7 C8 H8 . . 118.7 ? N3 S3 C9 . . 93.2(2) ? C10 O5 C9 . . 112.0(4) ? C10 N3 S3 . . 109.8(3) ? O5 C9 S3 . . 106.7(3) ? O6 C9 S3 . . 132.1(4) ? O6 C9 O5 . . 121.2(4) ? O5 C10 C11 . . 116.9(4) ? N3 C10 O5 . . 118.2(4) ? N3 C10 C11 . . 124.8(4) ? C10 C11 H11 . . 119.4 ? C12 C11 C10 . . 121.2(5) ? C12 C11 H11 . . 119.4 ? Cl3 C12 H12 . . 118.9 ? C11 C12 Cl3 . . 122.3(4) ? C11 C12 H12 . . 118.9 ? N4 S4 C13 . . 93.4(2) ? C14 O7 C13 . . 110.9(4) ? C14 N4 S4 . . 110.0(3) ? O7 C13 S4 . . 106.9(3) ? O8 C13 S4 . . 132.1(3) ? O8 C13 O7 . . 120.9(4) ? O7 C14 C15 . . 116.2(5) ? N4 C14 O7 . . 118.7(4) ? N4 C14 C15 . . 125.1(5) ? C14 C15 H15 . . 119.4 ? C16 C15 C14 . . 121.2(5) ? C16 C15 H15 . . 119.4 ? Cl4 C16 H16 . . 118.4 ? C15 C16 Cl4 . . 123.2(4) ? C15 C16 H16 . . 118.4 ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Cl1 C4 . 1.714(5) ? S1 N1 . 1.688(4) ? S1 C1 . 1.757(5) ? O1 C1 . 1.398(5) ? O1 C2 . 1.379(6) ? O2 C1 . 1.187(5) ? N1 C2 . 1.276(6) ? C2 C3 . 1.445(6) ? C3 H3 . 0.9500 ? C3 C4 . 1.328(6) ? C4 H4 . 0.9500 ? Cl6 C24 . 1.719(4) ? S6 N6 . 1.692(4) ? S6 C21 . 1.753(5) ? O11 C21 . 1.396(5) ? O11 C22 . 1.371(5) ? O12 C21 . 1.188(5) ? N6 C22 . 1.277(6) ? C22 C23 . 1.451(6) ? C23 H23 . 0.9500 ? C23 C24 . 1.329(6) ? C24 H24 . 0.9500 ? Cl5 C20 . 1.713(4) ? S5 N5 . 1.691(4) ? S5 C17 . 1.746(5) ? O9 C17 . 1.398(5) ? O9 C18 . 1.383(6) ? O10 C17 . 1.192(6) ? N5 C18 . 1.274(6) ? C18 C19 . 1.443(6) ? C19 H19 . 0.9500 ? C19 C20 . 1.328(6) ? C20 H20 . 0.9500 ? Cl2 C8 . 1.716(5) ? S2 N2 . 1.691(4) ? S2 C5 . 1.764(5) ? O3 C5 . 1.385(5) ? O3 C6 . 1.372(6) ? O4 C5 . 1.195(5) ? N2 C6 . 1.284(6) ? C6 C7 . 1.438(5) ? C7 H7 . 0.9500 ? C7 C8 . 1.319(7) ? C8 H8 . 0.9500 ? Cl3 C12 . 1.717(4) ? S3 N3 . 1.691(4) ? S3 C9 . 1.757(5) ? O5 C9 . 1.395(5) ? O5 C10 . 1.368(5) ? O6 C9 . 1.185(6) ? N3 C10 . 1.291(6) ? C10 C11 . 1.443(6) ? C11 H11 . 0.9500 ? C11 C12 . 1.330(6) ? C12 H12 . 0.9500 ? Cl4 C16 . 1.712(5) ? S4 N4 . 1.681(4) ? S4 C13 . 1.750(5) ? O7 C13 . 1.399(5) ? O7 C14 . 1.380(5) ? O8 C13 . 1.189(5) ? N4 C14 . 1.274(6) ? C14 C15 . 1.448(5) ? C15 H15 . 0.9500 ? C15 C16 . 1.331(6) ? C16 H16 . 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 _geom_hbond_publ_flag C3 H3 O7 2_655 0.95 2.82 3.738(6) 162.9 yes C4 H4 N4 2_645 0.95 2.55 3.358(7) 142.7 yes C23 H23 O5 2_646 0.95 2.82 3.739(6) 162.2 yes C24 H24 N3 2_656 0.95 2.52 3.332(7) 143.5 yes C19 H19 O9 2_656 0.95 2.90 3.772(6) 153.0 yes C20 H20 N5 2_646 0.95 2.59 3.398(7) 142.7 yes C7 H7 O3 2_645 0.95 2.83 3.742(6) 161.5 yes C8 H8 N2 2_655 0.95 2.51 3.306(7) 141.6 yes C11 H11 O11 2_646 0.95 2.91 3.785(6) 153.2 yes C12 H12 N6 2_656 0.95 2.47 3.262(7) 140.7 yes C15 H15 O1 2_655 0.95 2.85 3.724(6) 153.6 yes C16 H16 N1 2_645 0.95 2.51 3.289(7) 139.8 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 S1 N1 C2 O1 . . . . 0.6(5) ? S1 N1 C2 C3 . . . . -179.0(3) ? O1 C2 C3 C4 . . . . -4.5(6) ? N1 S1 C1 O1 . . . . -0.3(3) ? N1 S1 C1 O2 . . . . 179.9(4) ? N1 C2 C3 C4 . . . . 175.1(5) ? C1 S1 N1 C2 . . . . -0.1(3) ? C1 O1 C2 N1 . . . . -0.9(6) ? C1 O1 C2 C3 . . . . 178.8(3) ? C2 O1 C1 S1 . . . . 0.7(4) ? C2 O1 C1 O2 . . . . -179.5(4) ? C2 C3 C4 Cl1 . . . . -179.4(3) ? S6 N6 C22 O11 . . . . 0.7(5) ? S6 N6 C22 C23 . . . . -179.4(3) ? O11 C22 C23 C24 . . . . 1.0(6) ? N6 S6 C21 O11 . . . . 0.7(3) ? N6 S6 C21 O12 . . . . 179.3(4) ? N6 C22 C23 C24 . . . . -178.8(4) ? C21 S6 N6 C22 . . . . -0.8(3) ? C21 O11 C22 N6 . . . . -0.2(5) ? C21 O11 C22 C23 . . . . 180.0(3) ? C22 O11 C21 S6 . . . . -0.5(4) ? C22 O11 C21 O12 . . . . -179.2(4) ? C22 C23 C24 Cl6 . . . . 179.1(3) ? S5 N5 C18 O9 . . . . 0.3(5) ? S5 N5 C18 C19 . . . . 179.7(3) ? O9 C18 C19 C20 . . . . 0.2(6) ? N5 S5 C17 O9 . . . . -0.7(3) ? N5 S5 C17 O10 . . . . 179.8(5) ? N5 C18 C19 C20 . . . . -179.2(4) ? C17 S5 N5 C18 . . . . 0.2(4) ? C17 O9 C18 N5 . . . . -0.9(5) ? C17 O9 C18 C19 . . . . 179.7(4) ? C18 O9 C17 S5 . . . . 0.9(4) ? C18 O9 C17 O10 . . . . -179.5(4) ? C18 C19 C20 Cl5 . . . . -178.9(3) ? S2 N2 C6 O3 . . . . 1.6(5) ? S2 N2 C6 C7 . . . . -178.2(3) ? O3 C6 C7 C8 . . . . 0.8(6) ? N2 S2 C5 O3 . . . . -0.3(3) ? N2 S2 C5 O4 . . . . 179.9(4) ? N2 C6 C7 C8 . . . . -179.4(5) ? C5 S2 N2 C6 . . . . -0.7(3) ? C5 O3 C6 N2 . . . . -1.9(5) ? C5 O3 C6 C7 . . . . 177.9(3) ? C6 O3 C5 S2 . . . . 1.2(4) ? C6 O3 C5 O4 . . . . -179.0(4) ? C6 C7 C8 Cl2 . . . . -179.8(3) ? S3 N3 C10 O5 . . . . 0.1(5) ? S3 N3 C10 C11 . . . . 178.5(3) ? O5 C10 C11 C12 . . . . -1.1(6) ? N3 S3 C9 O5 . . . . 0.5(3) ? N3 S3 C9 O6 . . . . -179.5(5) ? N3 C10 C11 C12 . . . . -179.5(4) ? C9 S3 N3 C10 . . . . -0.3(3) ? C9 O5 C10 N3 . . . . 0.3(5) ? C9 O5 C10 C11 . . . . -178.3(3) ? C10 O5 C9 S3 . . . . -0.5(4) ? C10 O5 C9 O6 . . . . 179.5(4) ? C10 C11 C12 Cl3 . . . . 178.9(3) ? S4 N4 C14 O7 . . . . -1.3(5) ? S4 N4 C14 C15 . . . . 179.3(3) ? O7 C14 C15 C16 . . . . 0.8(6) ? N4 S4 C13 O7 . . . . 0.9(3) ? N4 S4 C13 O8 . . . . -178.6(4) ? N4 C14 C15 C16 . . . . -179.8(5) ? C13 S4 N4 C14 . . . . 0.2(3) ? C13 O7 C14 N4 . . . . 2.1(5) ? C13 O7 C14 C15 . . . . -178.5(3) ? C14 O7 C13 S4 . . . . -1.7(4) ? C14 O7 C13 O8 . . . . 177.9(4) ? C14 C15 C16 Cl4 . . . . -179.4(3) ? loop_ _twin_individual_id _twin_individual_mass_fraction_refined 1 0.56(8) 2 0.44(8)