#------------------------------------------------------------------------------ #$Date: 2024-07-10 04:52:50 +0300 (Wed, 10 Jul 2024) $ #$Revision: 293351 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/02/31/2023197.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_2023197 loop_ _publ_author_name 'Madhan, S.' 'NizamMohideen, M.' 'Pavunkumar, Vinayagam' 'MohanaKrishnan, Arasambattu K.' _publ_section_title ; The crystal structure determination and Hirshfeld surface analysis of N-acetyl-N-3-methoxyphenyl and N-phenylsulfonyl-N-(2,5-dimethoxyphenyl) derivatives of [1-(phenylsulfonyl)-1H-indol-2-yl]methanamine ; _journal_coeditor_code NU2006 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E Crystallographic Communications' _journal_paper_doi 10.1107/S2056989024006649 _journal_volume 80 _journal_year 2024 _chemical_formula_iupac 'C29 H26 N2 O6 S2' _chemical_formula_moiety 'C29 H26 N2 O6 S2' _chemical_formula_sum 'C29 H26 N2 O6 S2' _chemical_formula_weight 562.64 _chemical_name_systematic N-(2,5-Dimethoxyphenyl)-N-{[1-(phenylsulfonyl)-1H-indol-2-yl]methyl}benzenesulfonamide _space_group_crystal_system monoclinic _space_group_IT_number 9 _space_group_name_Hall 'C -2yc' _space_group_name_H-M_alt 'C 1 c 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-2018/3 _cell_angle_alpha 90 _cell_angle_beta 94.844(19) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 13.463(9) _cell_length_b 17.193(12) _cell_length_c 11.532(7) _cell_measurement_reflns_used 42032 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 24.996 _cell_measurement_theta_min 1.403 _cell_volume 2660(3) _computing_cell_refinement ; SAINT (Bruker, 2016) ; _computing_data_collection ; APEX2 (Bruker, 2016) ; _computing_data_reduction ; SAINT (Bruker, 2016) ; _computing_molecular_graphics ; ORTEP-3 for Windows (Farrugia, 2012) and PLATON (Spek, 2020) ; _computing_publication_material ; WinGX (Farrugia, 2012), pubCIF (Westrip, 2010) and PLATON (Spek, 2020) ; _computing_structure_refinement ; SHELXL2018/3 (Sheldrick, 2015) ; _computing_structure_solution ; SHELXS2018/3 (Sheldrick, 2008) ; _diffrn_ambient_temperature 293(2) _diffrn_measured_fraction_theta_full 0.995 _diffrn_measured_fraction_theta_max 0.985 _diffrn_measurement_device_type 'Bruker D8 Venture Diffractometer' _diffrn_measurement_method '\w and \f scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0855 _diffrn_reflns_av_unetI/netI 0.0470 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_number 42032 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 26.493 _diffrn_reflns_theta_min 3.546 _diffrn_source 'micro focus sealed tube' _exptl_absorpt_coefficient_mu 0.248 _exptl_absorpt_correction_T_max 0.7454 _exptl_absorpt_correction_T_min 0.5038 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; (SADABS; Krause et al., 2015) ; _exptl_crystal_colour Colorless _exptl_crystal_density_diffrn 1.405 _exptl_crystal_description prism _exptl_crystal_F_000 1176 _exptl_crystal_size_max 0.334 _exptl_crystal_size_mid 0.217 _exptl_crystal_size_min 0.110 _refine_diff_density_max 1.165 _refine_diff_density_min -0.261 _refine_ls_abs_structure_details ; Flack x determined using 1861 quotients [(I^+^)-(I^-^)]/[(I^+^)+(I^-^)] (Parsons et al., 2013) ; _refine_ls_abs_structure_Flack 0.16(4) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.116 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 354 _refine_ls_number_reflns 5193 _refine_ls_number_restraints 2 _refine_ls_restrained_S_all 1.116 _refine_ls_R_factor_all 0.0676 _refine_ls_R_factor_gt 0.0569 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0731P)^2^+3.4858P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1454 _refine_ls_wR_factor_ref 0.1544 _reflns_number_gt 4533 _reflns_number_total 5193 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file nu2006.cif _cod_data_source_block II _cod_original_sg_symbol_H-M 'C c' _cod_database_code 2023197 _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 0.922 _shelx_estimated_absorpt_t_max 0.973 _shelx_hkl_file ; -2 0 0 319.17 26.20 -4 0 0 9825.22 752.52 -4 0 0 9725.03 752.82 -4 0 0 9290.47 752.52 4 0 0 8348.26 752.42 4 0 0 9085.29 752.72 4 0 0 9999.00 752.62 -6 0 0 1132.09 93.79 -6 0 0 1208.68 93.99 -6 0 0 1152.78 94.19 -6 0 0 1153.88 93.89 6 0 0 1032.60 93.79 6 0 0 1242.88 94.19 6 0 0 1059.39 94.19 6 0 0 1203.18 94.39 6 0 0 1130.79 93.99 -6 0 0 1136.29 93.89 -6 0 0 1232.88 94.29 8 0 0 826.42 69.29 8 0 0 836.12 68.89 8 0 0 795.22 69.19 -8 0 0 817.02 69.59 -8 0 0 898.81 68.69 -8 0 0 821.02 69.09 8 0 0 833.22 68.89 -8 0 0 806.12 68.49 -8 0 0 814.52 68.59 -8 0 0 846.82 69.09 10 0 0 178.88 19.90 10 0 0 189.68 20.50 10 0 0 213.78 20.30 10 0 0 175.98 19.70 -10 0 0 203.28 18.90 -10 0 0 212.58 20.00 -10 0 0 176.18 18.50 -10 0 0 210.98 19.20 10 0 0 189.58 19.80 -10 0 0 168.58 18.40 12 0 0 643.44 53.49 -12 0 0 593.14 51.49 -12 0 0 604.64 51.89 12 0 0 649.43 54.19 12 0 0 584.24 58.39 12 0 0 583.24 53.09 -12 0 0 640.74 52.39 12 0 0 564.64 52.69 -12 0 0 592.64 52.99 14 0 0 37.40 11.40 14 0 0 36.50 10.40 14 0 0 50.59 10.60 -14 0 0 55.09 11.30 -14 0 0 47.50 9.70 -14 0 0 45.10 9.20 14 0 0 59.89 13.00 16 0 0 15.40 9.90 -16 0 0 16.90 7.50 16 0 0 18.60 11.70 -16 0 0 9.10 8.40 16 0 0 8.20 10.20 16 0 0 -2.50 9.10 -3 -1 0 26.10 3.80 -3 -1 0 31.20 3.90 -3 -1 0 28.60 4.00 -3 -1 0 30.00 4.20 -3 -1 0 23.50 3.60 -3 -1 0 20.40 3.70 -3 1 0 15.30 3.60 -3 1 0 11.50 3.40 3 1 0 21.20 3.70 3 1 0 21.20 3.70 3 1 0 30.90 4.10 -3 1 0 11.70 3.70 3 1 0 17.50 3.50 3 1 0 24.10 3.90 -5 -1 0 3263.07 262.07 -5 -1 0 3247.07 261.77 5 -1 0 3288.57 262.27 -5 -1 0 3491.85 262.17 5 -1 0 3122.39 262.17 -5 -1 0 3248.38 261.87 -5 -1 0 3106.59 261.87 5 -1 0 3414.36 262.07 -5 -1 0 3307.07 261.87 5 -1 0 3145.69 261.97 5 -1 0 2937.71 261.87 5 1 0 2858.21 261.77 -5 1 0 3326.97 262.27 -5 1 0 3314.57 261.87 -5 1 0 3344.57 261.97 -5 1 0 3372.86 261.97 5 1 0 3613.14 262.07 -5 1 0 3242.38 262.17 5 1 0 3576.64 262.27 -5 1 0 3235.38 261.87 5 1 0 3220.28 261.97 5 1 0 2891.91 261.97 -7 -1 0 258.47 23.00 7 -1 0 256.57 22.80 7 -1 0 214.48 22.50 -7 -1 0 287.17 24.70 -7 -1 0 249.38 22.40 7 -1 0 212.38 22.90 7 -1 0 279.87 26.30 -7 -1 0 255.87 22.40 -7 -1 0 246.58 22.30 7 -1 0 264.37 23.40 -7 -1 0 255.67 22.40 7 1 0 227.58 22.80 -7 1 0 274.17 22.60 7 1 0 270.97 23.00 -7 1 0 259.27 23.60 7 1 0 223.18 22.60 7 1 0 255.97 23.30 -7 1 0 256.87 22.30 -7 1 0 250.47 22.40 -7 1 0 269.17 23.10 -7 1 0 247.28 22.20 9 -1 0 21.50 6.80 9 -1 0 16.60 6.10 9 -1 0 21.30 7.80 -9 -1 0 15.10 6.10 -9 -1 0 29.30 6.70 -9 -1 0 29.70 7.70 9 -1 0 32.70 8.00 -9 -1 0 29.50 6.90 9 -1 0 16.90 6.80 -9 -1 0 21.70 5.90 -9 -1 0 21.00 6.40 9 -1 0 12.30 6.90 -9 1 0 24.20 7.00 -9 1 0 22.60 5.90 -9 1 0 15.00 7.00 -9 1 0 19.10 6.50 9 1 0 18.40 7.10 9 1 0 18.50 6.10 9 1 0 14.80 7.50 9 1 0 29.40 7.30 -9 1 0 33.80 6.80 9 1 0 31.50 8.50 9 1 0 17.00 6.90 -11 -1 0 191.28 20.80 -11 -1 0 206.08 22.00 -11 -1 0 176.88 20.90 11 -1 0 260.17 23.10 11 -1 0 261.07 23.40 -11 -1 0 198.18 21.90 11 -1 0 194.28 21.10 11 -1 0 235.38 22.70 11 -1 0 222.58 22.30 -11 -1 0 202.98 21.10 -11 -1 0 198.28 21.30 -11 1 0 243.98 21.60 11 1 0 199.68 23.00 -11 1 0 236.68 22.50 -11 1 0 227.88 21.20 11 1 0 200.08 22.50 11 1 0 175.18 21.80 11 1 0 207.18 22.30 11 1 0 212.98 22.40 -11 1 0 246.98 21.30 -11 1 0 234.98 21.40 -13 -1 0 11.10 7.30 13 -1 0 8.70 9.10 -13 -1 0 16.10 7.70 13 -1 0 26.90 9.30 13 -1 0 8.70 9.60 13 -1 0 24.30 9.10 -13 -1 0 3.70 6.60 -13 -1 0 6.20 6.30 13 -1 0 5.40 8.00 -13 -1 0 10.30 6.50 -13 1 0 13.00 7.20 13 1 0 15.50 8.40 -13 1 0 12.50 7.30 -13 1 0 23.00 7.30 13 1 0 6.60 8.00 13 1 0 12.80 12.60 -13 1 0 18.40 12.00 13 1 0 12.40 8.00 -13 1 0 21.40 7.70 13 1 0 7.30 9.30 15 -1 0 -3.80 9.50 15 -1 0 2.80 10.50 -15 -1 0 0.60 13.40 15 -1 0 2.50 8.80 15 -1 0 6.40 8.10 -15 1 0 -2.00 12.00 15 1 0 0.30 7.90 15 1 0 24.20 11.40 15 1 0 0.60 9.00 -15 1 0 2.40 14.00 15 1 0 3.80 9.50 -2 -2 0 715.93 56.99 2 -2 0 638.54 56.99 2 -2 0 702.83 56.99 2 -2 0 674.23 56.99 -2 2 0 657.53 56.99 -2 2 0 716.23 56.99 2 2 0 687.53 56.89 -2 2 0 739.13 56.99 2 2 0 665.33 56.99 2 2 0 755.52 56.99 2 2 0 782.42 57.09 2 2 0 695.53 56.99 4 -2 0 769.02 70.79 4 -2 0 843.62 70.89 4 -2 0 812.72 70.99 -4 -2 0 953.20 70.79 -4 -2 0 960.10 70.89 -4 -2 0 945.61 70.99 -4 -2 0 973.50 70.79 -4 -2 0 879.61 70.79 -4 2 0 841.02 70.99 4 2 0 825.22 70.69 4 2 0 815.12 70.69 -4 2 0 824.72 70.79 4 2 0 948.11 70.99 -4 2 0 819.52 70.69 -4 2 0 826.92 70.79 -6 -2 0 369.46 32.20 -6 -2 0 350.16 32.20 6 -2 0 330.27 32.30 6 -2 0 357.06 32.90 -6 -2 0 415.16 32.50 6 -2 0 347.37 32.50 6 -2 0 390.86 33.10 -6 -2 0 397.26 32.30 6 -2 0 392.86 32.70 6 -2 0 375.96 32.70 -6 -2 0 403.86 32.70 -6 -2 0 420.06 32.70 6 2 0 374.86 32.50 -6 2 0 383.06 32.50 6 2 0 421.66 32.80 -6 2 0 373.36 32.30 6 2 0 387.06 32.70 -6 2 0 391.46 33.00 -6 2 0 362.16 32.30 6 2 0 441.26 33.00 -6 2 0 378.56 32.40 6 2 0 346.17 32.30 6 2 0 381.56 32.80 -8 -2 0 157.18 16.30 8 -2 0 177.08 16.70 -8 -2 0 151.28 16.00 8 -2 0 167.78 17.00 8 -2 0 153.58 17.30 8 -2 0 149.88 16.20 -8 -2 0 155.78 15.90 8 -2 0 140.99 15.80 -8 -2 0 138.99 17.00 -8 -2 0 164.78 15.90 -8 -2 0 155.38 16.40 8 2 0 162.08 16.40 -8 2 0 170.78 16.20 8 2 0 155.58 16.50 -8 2 0 177.18 16.00 8 2 0 146.89 16.00 -8 2 0 172.88 15.80 8 2 0 155.88 18.10 -8 2 0 190.18 16.90 -10 -2 0 229.58 21.90 -10 -2 0 216.28 21.50 10 -2 0 217.78 22.20 10 -2 0 266.77 23.50 -10 -2 0 218.48 22.50 -10 -2 0 215.78 21.90 10 -2 0 263.27 23.50 10 -2 0 253.87 23.00 10 -2 0 240.78 23.40 -10 -2 0 219.28 22.40 10 -2 0 200.68 22.10 -10 -2 0 203.78 21.70 10 2 0 182.58 22.10 10 2 0 232.88 22.50 10 2 0 210.28 23.10 -10 2 0 256.17 21.80 -10 2 0 272.97 23.20 10 2 0 213.48 22.20 10 2 0 211.18 22.70 -10 2 0 248.78 22.10 -10 2 0 257.77 22.00 -12 -2 0 23.00 7.50 12 -2 0 11.40 8.40 12 -2 0 13.90 8.70 12 -2 0 30.50 9.80 -12 -2 0 23.10 6.90 -12 -2 0 32.70 8.80 12 -2 0 10.10 8.90 -12 -2 0 21.60 7.70 -12 -2 0 23.60 7.60 12 -2 0 13.10 7.70 12 -2 0 1.30 8.50 12 2 0 28.30 9.80 -12 2 0 15.20 6.90 -12 2 0 11.70 7.10 12 2 0 21.50 10.00 -12 2 0 15.80 8.10 12 2 0 16.50 7.30 -12 2 0 16.40 8.20 12 2 0 14.80 8.70 12 2 0 28.90 9.20 14 -2 0 3.10 7.80 14 -2 0 31.60 9.90 -14 -2 0 17.50 7.70 -14 -2 0 24.30 8.40 -14 -2 0 34.70 8.70 14 -2 0 21.60 10.90 14 -2 0 11.90 10.00 -14 2 0 28.10 9.60 14 2 0 29.10 10.80 -14 2 0 15.40 7.40 14 2 0 19.60 10.60 14 2 0 27.20 10.20 -14 2 0 38.00 8.90 16 -2 0 25.80 10.90 -16 -2 0 17.10 7.80 16 -2 0 12.40 9.70 -16 -2 0 17.90 8.70 16 -2 0 36.80 11.60 16 -2 0 -1.90 11.70 16 2 0 9.10 11.50 -16 2 0 12.70 7.30 -16 2 0 22.30 9.40 16 2 0 6.80 9.30 16 2 0 21.90 11.40 16 2 0 21.30 11.30 -1 -3 0 3737.33 326.77 1 -3 0 4415.06 327.07 -1 -3 0 3778.02 326.77 1 -3 0 4600.64 326.97 1 -3 0 4017.70 326.87 -1 -3 0 3826.82 326.77 -1 -3 0 3871.71 326.67 -1 -3 0 3845.72 326.77 1 3 0 4018.70 326.77 1 3 0 3720.63 326.77 -1 3 0 4635.34 326.97 -1 3 0 4287.57 326.87 1 3 0 3894.41 326.67 -1 3 0 4650.94 326.97 -1 3 0 3971.10 326.87 1 3 0 4002.40 326.87 1 3 0 3935.51 326.87 3 -3 0 437.66 31.90 -3 -3 0 355.66 31.40 3 3 0 354.96 31.40 -5 -3 0 1272.97 109.39 -5 -3 0 1345.97 109.49 5 -3 0 1346.67 109.69 -5 -3 0 1335.47 109.49 -5 -3 0 1359.66 109.69 -5 -3 0 1439.46 109.59 -5 -3 0 1286.87 109.29 5 -3 0 1244.08 109.59 5 -3 0 1303.57 109.59 5 -3 0 1307.27 109.69 5 -3 0 1279.67 109.89 5 -3 0 1356.56 109.99 5 3 0 1330.57 109.69 -5 3 0 1298.97 109.49 5 3 0 1413.86 109.59 -5 3 0 1429.16 109.59 -5 3 0 1368.56 109.89 5 3 0 1410.86 109.69 5 3 0 1463.45 109.59 -5 3 0 1393.76 109.59 7 -3 0 769.82 60.69 -7 -3 0 657.73 59.89 -7 -3 0 722.13 60.49 -7 -3 0 758.22 60.29 7 -3 0 686.13 60.79 7 -3 0 663.73 60.19 7 -3 0 811.72 62.49 -7 -3 0 786.02 60.39 -7 -3 0 713.43 62.99 -7 -3 0 710.33 59.89 7 -3 0 741.53 61.09 -7 3 0 755.92 60.29 7 3 0 698.73 60.49 -7 3 0 734.03 60.09 -7 3 0 699.53 60.59 -7 3 0 747.23 60.49 7 3 0 771.92 60.49 7 3 0 678.33 60.29 7 3 0 714.63 60.29 -9 -3 0 188.08 19.30 9 -3 0 229.38 21.00 -9 -3 0 203.18 18.70 9 -3 0 175.88 19.10 9 -3 0 208.28 20.20 9 -3 0 202.08 19.30 9 -3 0 203.48 20.50 -9 -3 0 171.58 19.40 -9 -3 0 194.48 19.00 9 -3 0 238.78 20.10 -9 -3 0 197.68 19.30 -9 -3 0 203.98 19.10 9 3 0 214.08 20.10 9 3 0 158.78 18.70 -9 3 0 206.68 19.30 -9 3 0 197.78 19.00 9 3 0 177.28 19.00 9 3 0 192.18 19.80 9 3 0 188.18 20.00 -9 3 0 194.68 19.00 9 3 0 207.58 19.50 -9 3 0 211.48 19.40 -9 3 0 196.68 19.80 11 -3 0 49.80 11.00 -11 -3 0 55.59 9.20 -11 -3 0 56.29 9.60 -11 -3 0 72.49 10.50 -11 -3 0 72.69 10.40 11 -3 0 42.00 10.10 -11 -3 0 64.09 10.90 11 -3 0 43.50 9.90 11 -3 0 46.20 11.00 -11 -3 0 61.09 9.80 11 -3 0 48.00 9.90 11 -3 0 55.79 11.70 11 3 0 71.29 11.30 11 3 0 69.29 11.50 -11 3 0 58.79 10.00 11 3 0 61.49 10.60 -11 3 0 45.30 9.50 11 3 0 62.79 11.00 -11 3 0 45.40 9.40 11 3 0 61.89 10.30 -11 3 0 39.50 9.30 -11 3 0 43.60 9.60 11 3 0 54.59 10.90 -13 -3 0 56.69 10.70 -13 -3 0 46.40 10.40 13 -3 0 43.30 11.50 -13 -3 0 67.49 11.60 13 -3 0 63.59 14.60 -13 -3 0 54.89 10.50 13 -3 0 52.59 11.50 -13 -3 0 54.99 9.70 13 -3 0 67.59 16.80 13 -3 0 82.89 17.00 13 3 0 72.69 17.50 13 3 0 49.80 11.40 -13 3 0 50.39 10.10 13 3 0 52.39 11.80 -13 3 0 55.49 10.10 13 3 0 58.59 14.00 -13 3 0 51.99 9.60 -13 3 0 67.69 11.40 13 3 0 49.30 11.10 -15 -3 0 14.90 8.70 15 -3 0 11.30 8.90 15 -3 0 6.80 9.60 15 -3 0 21.80 12.00 15 -3 0 7.30 10.70 -15 -3 0 5.70 7.50 15 -3 0 7.90 8.30 15 3 0 18.90 11.00 15 3 0 -6.10 8.90 -15 3 0 15.50 12.10 15 3 0 2.20 11.10 0 4 0 8548.34 685.83 2 -4 0 382.66 28.20 2 -4 0 330.67 28.00 2 -4 0 348.17 28.20 2 -4 0 374.46 28.20 -2 -4 0 315.87 27.50 -2 -4 0 288.27 27.60 -2 -4 0 299.47 27.80 -2 4 0 374.46 28.20 2 4 0 311.87 27.90 -2 4 0 365.26 28.00 -2 4 0 378.86 28.20 2 4 0 313.77 27.50 -2 4 0 334.07 28.00 -2 4 0 350.26 28.00 2 4 0 308.47 27.80 2 4 0 300.47 27.80 2 4 0 312.37 27.80 4 -4 0 300.57 26.80 -4 -4 0 335.87 26.10 4 -4 0 317.07 26.60 4 -4 0 285.47 26.20 4 -4 0 286.67 26.40 4 -4 0 317.77 26.50 -4 -4 0 274.47 26.20 4 -4 0 353.86 26.90 -4 -4 0 279.27 26.00 -4 -4 0 297.87 26.20 -4 -4 0 305.97 26.20 4 4 0 317.47 26.40 4 4 0 312.77 26.00 4 4 0 310.17 26.30 -4 4 0 318.87 26.30 -4 4 0 319.67 26.40 4 4 0 305.67 26.40 -4 4 0 323.17 26.50 -4 4 0 322.37 26.30 4 4 0 280.67 26.20 4 4 0 321.07 26.50 -4 4 0 304.37 26.70 -6 -4 0 43.70 6.20 -6 -4 0 47.20 6.80 -6 -4 0 54.89 7.40 6 -4 0 29.30 6.20 6 -4 0 28.50 6.70 6 -4 0 34.10 6.90 -6 -4 0 49.20 6.40 6 -4 0 21.40 6.50 6 -4 0 42.10 7.10 6 -4 0 36.60 6.90 -6 -4 0 51.49 7.10 6 4 0 54.89 7.10 6 4 0 35.40 6.00 -6 4 0 41.90 6.70 6 4 0 30.10 6.10 -6 4 0 37.10 7.10 -6 4 0 43.50 7.10 6 4 0 40.00 6.70 -6 4 0 33.30 7.00 6 4 0 36.80 6.30 -8 -4 0 146.79 15.00 -8 -4 0 136.99 15.10 8 -4 0 150.38 15.30 -8 -4 0 136.99 14.70 8 -4 0 145.79 16.00 8 -4 0 112.29 14.80 8 -4 0 148.49 16.00 -8 -4 0 156.48 14.90 8 -4 0 161.28 15.60 8 -4 0 148.39 16.20 -8 -4 0 148.99 14.80 8 -4 0 156.18 15.80 -8 -4 0 137.69 14.40 -8 4 0 158.88 15.00 8 4 0 149.69 15.70 -8 4 0 157.68 15.80 -8 4 0 147.29 14.80 -8 4 0 147.89 15.40 8 4 0 119.89 14.90 8 4 0 150.88 15.40 -8 4 0 147.59 14.70 8 4 0 123.69 15.40 -10 -4 0 326.47 28.40 -10 -4 0 301.17 27.40 10 -4 0 310.27 29.30 10 -4 0 346.77 29.30 10 -4 0 327.47 29.40 10 -4 0 263.47 28.00 -10 -4 0 323.07 28.00 -10 -4 0 309.07 28.00 10 -4 0 315.87 29.60 10 -4 0 256.37 28.20 -10 -4 0 298.27 28.30 -10 -4 0 312.07 27.90 10 -4 0 334.77 29.40 10 4 0 342.57 29.30 -10 4 0 304.97 28.70 10 4 0 329.77 28.90 -10 4 0 296.37 27.80 -10 4 0 303.97 27.80 -10 4 0 293.07 27.80 -10 4 0 307.47 27.70 10 4 0 343.47 28.90 10 4 0 324.77 29.20 10 4 0 252.57 27.70 10 4 0 251.87 27.70 12 -4 0 54.59 11.90 12 -4 0 60.39 11.50 -12 -4 0 65.59 9.90 -12 -4 0 47.80 9.90 12 -4 0 61.99 12.90 -12 -4 0 57.09 10.20 -12 -4 0 47.40 10.00 -12 -4 0 49.00 9.80 12 -4 0 39.70 10.10 12 -4 0 50.99 10.80 -12 -4 0 55.79 9.80 12 -4 0 46.80 10.90 12 -4 0 49.70 12.40 12 4 0 83.49 12.50 12 4 0 43.80 10.00 -12 4 0 52.69 9.50 12 4 0 60.99 11.30 12 4 0 69.19 12.00 -12 4 0 42.90 10.40 12 4 0 47.40 10.10 -12 4 0 71.19 11.70 12 4 0 72.09 13.00 -12 4 0 43.60 9.80 -14 -4 0 5.00 6.30 -14 -4 0 -5.00 6.30 14 -4 0 -0.30 7.30 14 -4 0 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13 0 76.89 11.20 3 13 0 85.39 10.90 3 13 0 60.69 10.80 3 13 0 56.99 10.80 -3 13 0 65.79 11.00 3 13 0 100.19 12.70 -3 13 0 89.99 14.30 3 13 0 63.69 10.70 -3 13 0 75.49 10.50 -5 -13 0 49.80 9.10 -5 -13 0 38.90 9.00 -5 -13 0 31.40 6.90 -5 -13 0 27.90 7.30 -5 -13 0 31.60 8.60 5 -13 0 24.00 9.80 5 -13 0 17.30 10.00 -5 -13 0 19.50 7.30 5 -13 0 11.90 7.50 5 -13 0 19.80 11.00 5 -13 0 19.80 9.50 -5 13 0 41.20 8.60 -5 13 0 20.10 7.60 5 13 0 37.10 9.60 5 13 0 30.80 8.40 -5 13 0 32.80 9.30 5 13 0 35.60 8.90 -5 13 0 38.70 11.90 5 13 0 31.10 9.70 -5 13 0 24.30 8.50 -5 13 0 30.80 8.50 7 -13 0 195.18 20.80 7 -13 0 212.08 22.60 -7 -13 0 191.98 20.10 7 -13 0 223.38 22.10 -7 -13 0 168.48 18.40 -7 -13 0 164.48 18.90 7 -13 0 122.59 25.10 -7 -13 0 169.68 20.30 -7 13 0 181.78 19.60 7 13 0 163.98 20.20 -7 13 0 203.68 22.20 7 13 0 151.28 19.30 7 13 0 180.48 20.10 -7 13 0 195.88 20.50 -7 13 0 232.18 21.70 7 13 0 190.48 20.80 9 -13 0 9.20 7.70 -9 -13 0 32.40 9.80 9 -13 0 23.10 12.00 9 -13 0 16.60 10.50 -9 -13 0 17.50 7.00 -9 -13 0 33.50 9.10 9 -13 0 19.50 9.50 9 13 0 25.10 6.70 9 13 0 6.50 8.20 -9 13 0 17.50 8.40 9 13 0 8.60 8.10 -9 13 0 30.40 9.80 9 13 0 18.60 8.20 9 13 0 24.90 10.90 -9 13 0 42.10 10.00 -9 13 0 23.10 8.20 11 -13 0 22.00 9.90 -11 -13 0 9.00 7.40 11 -13 0 3.50 9.50 -11 -13 0 2.60 6.30 11 -13 0 -5.30 9.10 11 -13 0 -8.20 9.80 -11 -13 0 0.40 7.80 11 -13 0 3.70 9.50 11 13 0 -2.90 7.70 11 13 0 0.10 8.10 11 13 0 -3.00 6.10 -11 13 0 0.10 7.80 -11 13 0 12.90 9.40 11 13 0 0.80 9.10 11 13 0 1.60 7.10 -13 -13 0 46.40 10.60 13 -13 0 66.39 14.30 13 -13 0 32.50 13.20 -13 -13 0 31.10 10.90 13 -13 0 47.10 15.50 13 -13 0 42.50 15.80 -13 -13 0 56.99 15.30 13 -13 0 38.50 13.50 13 13 0 43.40 9.40 -13 13 0 36.60 10.90 13 13 0 45.00 12.50 -13 13 0 41.30 11.50 13 13 0 22.30 10.30 13 13 0 59.79 12.10 13 13 0 59.29 13.20 0 -14 0 5.90 7.70 0 -14 0 3.80 6.00 0 -14 0 4.40 7.20 0 -14 0 8.80 7.90 0 -14 0 3.50 7.10 0 -14 0 -0.70 6.00 0 14 0 -9.00 5.50 0 14 0 -4.70 7.10 0 14 0 -6.70 5.60 0 14 0 2.80 7.10 0 14 0 -1.50 6.70 0 14 0 -1.00 5.70 2 -14 0 91.69 13.20 -2 -14 0 46.80 9.80 -2 -14 0 54.29 11.10 2 -14 0 71.29 11.00 2 -14 0 64.39 11.00 -2 -14 0 48.70 11.50 2 -14 0 70.09 11.80 -2 -14 0 56.09 10.60 -2 -14 0 66.09 9.90 -2 -14 0 51.79 10.10 -2 14 0 66.39 11.80 -2 14 0 56.59 10.10 -2 14 0 66.59 10.60 2 14 0 66.49 10.80 2 14 0 78.69 11.80 2 14 0 67.79 11.60 -2 14 0 71.29 10.30 2 14 0 58.79 10.70 -2 14 0 49.50 10.20 2 14 0 54.89 11.20 -2 14 0 68.59 11.10 -4 -14 0 6.60 7.40 -4 -14 0 15.90 6.00 -4 -14 0 1.00 7.80 4 -14 0 -4.60 7.50 4 -14 0 -8.10 8.30 4 -14 0 -5.50 8.70 -4 -14 0 0.20 6.60 4 -14 0 -10.20 7.60 -4 -14 0 10.70 6.70 -4 -14 0 -3.90 6.00 -4 14 0 -8.90 7.80 -4 14 0 6.30 6.30 -4 14 0 20.20 7.70 -4 14 0 10.40 7.50 4 14 0 7.10 7.10 4 14 0 -7.50 6.40 4 14 0 13.10 7.80 -4 14 0 11.90 8.00 -4 14 0 8.60 7.00 -6 -14 0 6.90 7.90 -6 -14 0 11.30 6.10 6 -14 0 34.50 10.30 6 -14 0 25.10 11.20 -6 -14 0 17.70 7.80 -6 -14 0 13.20 6.90 -6 -14 0 1.30 6.40 6 -14 0 21.00 8.90 -6 14 0 36.00 11.20 -6 14 0 32.20 8.60 6 14 0 20.90 8.70 6 14 0 5.80 7.30 -6 14 0 22.70 8.10 -6 14 0 8.80 8.00 -6 14 0 11.00 7.60 -6 14 0 41.50 9.60 6 14 0 21.10 8.20 -8 -14 0 13.30 8.20 8 -14 0 -1.10 8.70 -8 -14 0 4.30 7.70 8 -14 0 11.20 8.60 8 -14 0 -3.00 10.70 8 -14 0 8.80 8.60 -8 -14 0 4.70 6.20 -8 14 0 6.10 8.50 8 14 0 7.50 7.00 8 14 0 0.80 7.40 8 14 0 14.20 9.30 8 14 0 5.10 8.00 -8 14 0 4.00 7.50 -8 14 0 3.80 8.00 -8 14 0 -2.50 6.70 -8 14 0 -0.50 5.90 10 -14 0 10.80 9.60 10 -14 0 8.30 9.60 10 -14 0 27.80 10.80 10 -14 0 18.30 10.60 -10 -14 0 11.20 6.90 -10 -14 0 27.70 10.10 -10 -14 0 7.00 7.70 10 -14 0 5.90 8.90 10 14 0 17.20 7.80 -10 14 0 4.00 7.80 10 14 0 21.10 11.40 10 14 0 2.80 7.60 10 14 0 15.50 9.20 10 14 0 8.40 5.90 -10 14 0 42.20 10.40 -12 -14 0 15.60 7.10 12 -14 0 -3.50 10.70 12 -14 0 12.50 11.00 12 -14 0 6.80 11.90 -12 -14 0 18.80 10.10 12 -14 0 12.80 11.50 12 -14 0 12.10 11.40 -12 -14 0 7.10 7.70 -12 14 0 7.50 8.00 12 14 0 17.70 10.10 12 14 0 12.00 10.50 -12 14 0 0.50 8.80 12 14 0 -0.80 8.40 12 14 0 14.10 11.30 12 14 0 14.20 7.30 -1 -15 0 46.00 12.40 -1 -15 0 41.90 10.70 -1 -15 0 56.99 9.70 1 -15 0 65.79 11.80 1 -15 0 51.19 11.50 -1 -15 0 54.99 11.30 -1 -15 0 46.50 11.90 1 -15 0 42.20 10.80 1 -15 0 55.89 13.30 -1 -15 0 44.90 10.50 -1 15 0 46.20 9.60 -1 15 0 44.80 10.20 -1 15 0 54.39 10.80 1 15 0 52.59 10.50 1 15 0 47.10 13.50 1 15 0 58.69 11.20 1 15 0 59.09 11.90 1 15 0 74.89 10.60 -1 15 0 57.49 10.80 -1 15 0 44.70 10.30 1 15 0 58.19 12.80 -3 -15 0 7.20 7.50 -3 -15 0 12.20 6.70 -3 -15 0 12.10 6.30 3 -15 0 8.40 9.20 3 -15 0 15.70 8.90 -3 -15 0 9.20 7.00 -3 -15 0 20.70 8.80 -3 -15 0 13.50 8.30 3 -15 0 7.60 8.10 -3 15 0 10.80 6.70 3 15 0 4.30 6.90 -3 15 0 13.60 7.80 -3 15 0 14.60 9.20 -3 15 0 17.80 9.20 3 15 0 14.30 7.10 -3 15 0 13.40 8.30 3 15 0 15.40 8.00 3 15 0 6.70 8.00 5 -15 0 0.50 8.70 5 -15 0 -4.80 8.60 5 -15 0 -5.80 7.00 -5 -15 0 0.40 6.70 -5 -15 0 0.60 7.10 -5 -15 0 -1.30 6.10 -5 -15 0 -3.20 8.00 -5 -15 0 -6.80 4.90 -5 15 0 -5.90 5.90 5 15 0 -9.10 7.10 -5 15 0 -1.20 8.30 -5 15 0 -7.00 6.10 -5 15 0 -7.80 6.80 5 15 0 -2.10 7.40 5 15 0 1.10 7.40 -5 15 0 -6.50 7.20 -5 15 0 2.90 7.00 7 -15 0 24.60 9.40 7 -15 0 52.19 16.40 7 -15 0 55.59 12.30 -7 -15 0 35.10 8.60 -7 -15 0 25.30 7.10 -7 -15 0 23.40 8.60 7 -15 0 33.90 10.70 -7 -15 0 35.00 10.10 7 15 0 28.10 9.00 -7 15 0 42.10 10.40 -7 15 0 39.00 10.40 7 15 0 10.80 9.10 -7 15 0 28.80 8.40 9 -15 0 26.20 10.10 9 -15 0 34.90 13.00 -9 -15 0 24.50 7.70 -9 -15 0 24.40 9.50 9 -15 0 47.10 11.40 9 -15 0 47.10 13.20 9 -15 0 18.90 10.40 -9 -15 0 23.90 9.60 9 15 0 21.30 9.00 -9 15 0 39.70 10.90 9 15 0 24.80 11.10 9 15 0 33.60 11.40 -9 15 0 17.00 9.30 9 15 0 10.40 7.90 11 -15 0 37.20 13.20 -11 -15 0 22.10 10.50 11 -15 0 45.40 14.10 -11 -15 0 41.60 9.00 11 -15 0 24.80 12.80 11 -15 0 8.50 9.40 11 -15 0 29.80 12.50 -11 -15 0 40.40 10.40 -11 15 0 36.70 10.80 -11 15 0 26.00 10.80 11 15 0 23.60 10.80 11 15 0 15.60 12.60 11 15 0 67.29 14.20 11 15 0 39.40 11.10 11 15 0 33.40 10.30 0 -16 0 0.90 7.40 0 -16 0 -1.10 8.80 0 -16 0 -6.80 6.00 0 -16 0 5.60 5.30 0 -16 0 -1.90 7.40 0 -16 0 1.40 7.80 0 16 0 0.00 6.90 0 16 0 -0.80 6.90 0 16 0 4.90 6.90 0 16 0 1.30 6.20 0 16 0 -11.00 5.90 0 16 0 -7.00 7.60 -2 -16 0 42.20 10.50 -2 -16 0 62.39 9.80 -2 -16 0 41.40 9.70 -2 -16 0 55.99 11.60 2 -16 0 52.69 11.30 2 -16 0 53.89 11.10 -2 -16 0 42.30 11.40 2 -16 0 62.99 18.90 2 -16 0 36.70 11.30 -2 16 0 48.50 9.80 2 16 0 41.60 10.00 2 16 0 54.19 10.10 2 16 0 55.79 11.20 -2 16 0 53.99 9.60 2 16 0 60.09 11.90 -2 16 0 71.59 12.30 -2 16 0 55.29 10.40 2 16 0 44.30 9.40 -2 16 0 50.39 10.80 -2 16 0 43.40 10.60 4 -16 0 22.40 10.00 4 -16 0 7.80 8.60 -4 -16 0 3.50 9.10 -4 -16 0 5.40 7.10 4 -16 0 -2.80 7.70 -4 -16 0 15.90 6.70 4 -16 0 6.50 7.70 -4 -16 0 6.40 8.30 4 16 0 11.90 7.80 -4 16 0 16.40 9.40 4 16 0 19.40 11.90 -4 16 0 14.20 7.60 4 16 0 6.70 7.50 -4 16 0 16.50 7.40 -4 16 0 -2.40 5.30 4 16 0 18.40 7.80 -4 16 0 10.40 9.30 6 -16 0 23.00 10.00 -6 -16 0 35.00 7.70 6 -16 0 50.39 12.30 6 -16 0 30.70 11.40 -6 -16 0 30.20 9.00 -6 -16 0 32.10 8.90 6 -16 0 30.40 10.10 -6 -16 0 35.50 10.90 6 16 0 25.20 9.40 -6 16 0 20.40 8.80 6 16 0 36.50 10.70 -6 16 0 30.10 9.50 -6 16 0 50.69 11.30 6 16 0 25.10 9.20 -8 -16 0 8.50 7.90 8 -16 0 25.60 10.60 8 -16 0 20.20 10.50 -8 -16 0 -1.20 6.20 -8 -16 0 -1.20 7.80 8 -16 0 21.20 13.00 8 -16 0 15.80 10.60 8 16 0 19.90 10.10 -8 16 0 14.80 9.50 8 16 0 12.80 8.20 -8 16 0 -0.50 7.90 8 16 0 11.60 9.70 10 -16 0 0.60 10.40 10 -16 0 22.60 12.80 -10 -16 0 0.70 9.30 10 -16 0 30.50 10.20 10 -16 0 9.30 11.40 -10 -16 0 6.50 8.50 -10 -16 0 0.90 6.60 10 -16 0 -0.20 10.60 10 16 0 3.50 10.60 -10 16 0 4.90 8.50 10 16 0 3.40 9.20 -10 16 0 11.70 9.50 10 16 0 6.50 9.10 1 -17 0 24.10 9.00 -1 -17 0 40.30 10.20 -1 -17 0 19.40 8.90 1 -17 0 47.90 9.90 1 -17 0 36.40 11.60 -1 -17 0 37.10 10.50 -1 -17 0 46.60 11.20 1 -17 0 27.50 9.30 -1 -17 0 39.50 9.00 1 -17 0 47.60 12.10 -1 17 0 27.40 9.60 -1 17 0 36.70 10.70 1 17 0 32.10 12.70 1 17 0 23.90 9.40 -1 17 0 26.10 8.90 1 17 0 23.80 9.00 -1 17 0 25.60 8.40 1 17 0 20.00 12.30 -1 17 0 39.80 10.30 1 17 0 38.20 9.50 -3 -17 0 43.40 11.20 -3 -17 0 31.90 9.80 3 -17 0 26.90 9.80 -3 -17 0 19.90 8.90 -3 -17 0 33.40 8.10 3 -17 0 20.70 8.90 3 -17 0 35.70 10.20 -3 -17 0 15.90 9.20 -3 17 0 22.70 8.90 3 17 0 43.10 9.80 -3 17 0 45.80 10.80 3 17 0 42.30 11.00 -3 17 0 18.20 7.70 -3 17 0 21.60 8.20 3 17 0 36.60 10.10 -5 -17 0 25.50 10.50 -5 -17 0 27.30 9.20 -5 -17 0 14.50 8.20 5 -17 0 8.60 7.60 -5 -17 0 17.00 6.90 5 -17 0 0.80 11.40 5 -17 0 9.30 9.50 -5 -17 0 17.90 9.00 5 -17 0 11.70 9.30 5 17 0 -3.10 7.60 5 17 0 17.40 8.40 5 17 0 10.00 8.00 -5 17 0 4.00 7.40 -5 17 0 14.30 8.30 -5 17 0 26.10 9.20 -7 -17 0 32.40 10.30 7 -17 0 65.79 14.90 -7 -17 0 49.40 11.40 7 -17 0 36.30 12.40 7 -17 0 39.10 12.00 7 -17 0 37.30 11.50 -7 -17 0 58.29 9.50 -7 17 0 48.10 11.60 7 17 0 67.79 13.50 -7 17 0 36.50 10.50 7 17 0 35.50 10.40 7 17 0 25.80 9.30 9 -17 0 19.10 12.10 -9 -17 0 1.90 9.80 9 -17 0 -1.10 10.40 -9 -17 0 0.70 6.80 -9 -17 0 8.30 8.60 9 -17 0 9.60 10.30 9 -17 0 17.80 10.40 -9 17 0 3.30 8.50 9 17 0 -5.80 8.40 9 17 0 -6.20 8.20 -9 17 0 -2.20 8.60 9 17 0 13.70 10.80 0 -18 0 6.60 6.60 0 -18 0 -3.00 6.80 0 -18 0 2.70 8.90 0 -18 0 -5.20 6.90 0 -18 0 2.90 8.90 0 18 0 -10.20 6.20 0 18 0 1.60 7.80 0 18 0 -1.50 8.80 0 18 0 -7.70 10.10 -2 -18 0 28.90 10.10 2 -18 0 18.10 10.50 2 -18 0 28.20 9.60 2 -18 0 23.10 11.00 -2 -18 0 32.90 9.70 2 -18 0 35.00 9.50 -2 -18 0 43.60 8.80 2 -18 0 22.80 10.00 -2 -18 0 40.80 12.10 -2 18 0 22.20 9.50 2 18 0 22.40 9.50 -2 18 0 9.40 9.30 -2 18 0 47.90 10.60 2 18 0 24.00 8.60 2 18 0 51.99 11.60 -2 18 0 51.99 11.60 2 18 0 32.90 9.00 -4 -18 0 5.30 8.00 4 -18 0 15.40 9.90 -4 -18 0 17.30 8.30 4 -18 0 20.60 9.30 -4 -18 0 3.90 7.80 -4 -18 0 9.00 8.60 -4 -18 0 11.50 6.80 4 -18 0 18.70 9.80 -4 18 0 -0.30 7.60 4 18 0 8.10 9.50 -4 18 0 7.00 9.20 4 18 0 9.60 7.70 4 18 0 17.70 10.00 6 -18 0 26.80 11.90 6 -18 0 29.90 11.60 -6 -18 0 41.90 8.60 -6 -18 0 40.50 11.60 6 -18 0 46.20 13.10 6 -18 0 49.80 11.70 -6 -18 0 27.10 10.20 6 18 0 30.30 9.70 6 18 0 21.20 11.40 -6 18 0 30.50 10.20 -6 18 0 31.70 10.20 -8 -18 0 10.90 9.20 8 -18 0 9.30 11.60 8 -18 0 9.60 11.40 -8 -18 0 -10.90 9.90 -8 -18 0 6.40 6.70 8 -18 0 19.90 11.80 8 -18 0 35.40 11.40 8 18 0 16.80 10.30 -8 18 0 17.80 9.40 8 18 0 25.10 11.20 8 18 0 -0.40 8.30 -8 18 0 18.40 9.50 8 18 0 19.50 11.30 -1 -19 0 -9.70 6.40 -1 -19 0 -16.60 7.30 1 -19 0 -8.50 12.60 -1 -19 0 2.40 10.60 1 -19 0 -25.60 9.30 1 -19 0 -2.00 8.20 -1 -19 0 15.70 9.00 1 -19 0 1.80 8.00 -1 -19 0 -2.00 8.30 1 -19 0 -9.40 7.70 1 19 0 -6.70 9.20 -1 19 0 20.50 9.10 1 19 0 -12.80 8.90 -1 19 0 -1.80 8.50 -1 19 0 -4.90 7.40 1 19 0 -17.70 6.20 -3 -19 0 11.80 8.90 -3 -19 0 12.10 10.20 3 -19 0 13.30 10.50 -3 -19 0 15.80 7.30 -3 -19 0 25.90 10.00 3 -19 0 2.20 8.10 3 -19 0 13.80 9.40 3 -19 0 39.20 12.90 -3 -19 0 27.80 8.30 -3 19 0 19.70 9.50 3 19 0 11.30 8.30 3 19 0 0.20 9.70 -3 19 0 16.50 10.20 3 19 0 6.90 8.50 5 -19 0 6.50 10.50 -5 -19 0 17.50 10.00 -5 -19 0 5.40 9.30 5 -19 0 36.10 11.50 -5 -19 0 18.10 10.50 -5 -19 0 7.10 7.00 5 -19 0 8.50 10.30 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52.39 19.90 6 -20 0 54.29 12.30 6 -20 0 28.00 13.00 -6 20 0 24.50 10.90 6 20 0 34.50 11.00 6 20 0 41.50 12.00 -6 20 0 29.50 11.90 1 -21 0 4.70 11.00 1 -21 0 0.80 10.40 -1 -21 0 4.60 11.40 1 -21 0 38.30 13.10 -1 -21 0 -0.10 9.10 -1 -21 0 -4.60 9.60 1 -21 0 7.70 8.20 -1 -21 0 7.20 10.00 -1 21 0 5.70 9.70 1 21 0 4.60 9.40 1 21 0 3.20 9.50 -1 21 0 0.10 10.00 3 -21 0 6.40 10.80 -3 -21 0 5.30 10.00 -3 -21 0 22.00 10.60 3 -21 0 13.10 12.20 3 -21 0 12.40 10.60 -3 -21 0 25.80 11.90 3 -21 0 25.10 14.40 3 -21 0 15.80 10.10 -3 -21 0 24.50 8.50 3 21 0 34.50 11.70 -3 21 0 -8.30 8.90 3 21 0 -3.90 9.70 -3 21 0 -5.20 9.40 -16 0 1 -10.60 6.90 16 0 -1 4.00 8.50 -16 0 1 1.60 7.00 16 0 -1 -12.70 10.50 16 0 -1 0.70 10.00 16 0 -1 -10.30 8.80 -14 0 1 -5.90 5.90 14 0 -1 -8.50 7.20 14 0 -1 -4.80 7.60 -14 0 1 -5.90 6.60 14 0 -1 -5.50 7.10 14 0 -1 -3.80 7.50 -14 0 1 1.70 5.40 12 0 -1 -5.60 7.10 12 0 -1 -9.10 7.60 12 0 -1 -2.20 7.80 -12 0 1 4.00 5.80 -12 0 1 7.00 7.80 12 0 -1 19.80 8.00 -12 0 1 -5.00 5.40 -12 0 1 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144.39 14.90 4 -12 4 123.49 16.10 -4 -12 -4 148.89 16.10 -4 -12 -4 168.48 17.00 -4 -12 -4 159.48 16.50 4 12 4 146.19 14.80 4 12 4 134.79 14.60 -4 12 -4 114.59 15.80 4 12 4 122.99 14.90 -4 12 -4 108.99 15.70 -4 12 -4 115.89 14.40 -4 12 -4 108.39 15.60 4 12 4 135.09 12.90 4 12 4 134.39 15.30 6 -12 4 25.60 8.30 6 -12 4 50.29 12.20 6 -12 4 20.40 9.10 -6 -12 -4 33.00 9.60 -6 -12 -4 26.60 8.90 6 -12 4 42.00 8.80 -6 -12 -4 36.20 9.60 -6 -12 -4 36.20 9.00 -6 -12 -4 23.60 10.20 6 -12 4 26.40 10.10 6 -12 4 44.40 10.10 -6 12 -4 39.00 9.90 6 12 4 40.60 9.10 -6 12 -4 19.80 8.90 6 12 4 38.30 9.20 6 12 4 28.50 13.30 -6 12 -4 30.40 7.60 6 12 4 31.50 9.70 -6 12 -4 37.70 9.40 6 12 4 21.30 8.10 6 12 4 32.20 6.70 6 12 4 13.90 8.30 -8 -12 -4 14.80 8.60 8 -12 4 16.80 10.80 8 -12 4 16.20 9.10 -8 -12 -4 13.20 7.60 -8 -12 -4 28.60 9.50 8 -12 4 18.00 8.50 -8 -12 -4 20.20 8.40 8 -12 4 24.80 8.60 8 -12 4 11.20 9.20 8 -12 4 11.70 7.70 -8 12 -4 10.70 7.80 8 12 4 30.20 9.90 8 12 4 21.30 6.60 8 12 4 11.70 7.10 8 12 4 27.90 8.40 -8 12 -4 11.30 9.50 -8 12 -4 4.60 8.10 10 -12 4 172.18 22.50 -10 -12 -4 204.28 24.30 -10 -12 -4 127.89 18.50 10 -12 4 138.89 20.10 10 -12 4 192.78 19.70 10 -12 4 154.68 20.90 10 -12 4 150.28 20.50 -10 -12 -4 182.88 20.70 -10 -12 -4 181.18 21.20 -10 12 -4 147.29 19.70 10 12 4 163.48 17.60 -10 12 -4 180.88 21.30 10 12 4 149.49 18.80 10 12 4 125.49 17.90 10 12 4 135.99 18.40 -10 12 -4 176.68 20.70 -12 -12 -4 6.40 9.00 -12 -12 -4 20.80 10.40 12 -12 4 9.10 8.70 -12 -12 -4 16.00 9.40 12 -12 4 2.90 10.20 12 -12 4 -3.40 10.30 12 -12 4 1.00 10.50 -12 12 -4 17.60 9.70 12 12 4 2.40 9.60 12 12 4 15.10 9.40 -12 12 -4 9.20 15.30 12 12 4 21.10 8.40 -11 -13 4 25.60 8.30 -11 -13 4 25.20 6.80 11 -13 -4 16.60 9.90 11 -13 -4 5.60 8.60 11 -13 -4 -5.30 9.70 -11 -13 4 27.60 7.30 11 -13 -4 13.80 10.80 11 13 -4 35.30 11.40 -11 13 4 14.70 7.10 11 13 -4 23.10 9.20 11 13 -4 34.80 11.00 11 13 -4 34.00 11.40 -9 -13 4 55.29 10.30 -9 -13 4 66.69 9.60 9 -13 -4 71.49 13.60 9 -13 -4 66.79 12.90 9 -13 -4 83.59 12.90 -9 -13 4 64.29 9.40 9 -13 -4 42.10 11.10 9 -13 -4 31.90 12.00 9 13 -4 51.39 11.80 9 13 -4 56.89 12.80 -9 13 4 37.90 10.30 -9 13 4 38.20 9.40 9 13 -4 50.09 10.80 -9 13 4 76.19 9.60 -7 -13 4 19.30 6.20 -7 -13 4 2.00 6.60 -7 -13 4 14.40 6.60 7 -13 -4 -2.40 8.20 7 -13 -4 -3.50 8.00 7 -13 -4 9.80 7.40 7 -13 -4 3.00 7.70 7 -13 -4 5.30 7.60 -7 -13 4 20.40 6.50 7 -13 -4 11.40 9.20 7 13 -4 14.80 7.50 7 13 -4 9.20 7.50 -7 13 4 0.30 5.70 7 13 -4 18.50 8.10 7 13 -4 6.10 7.30 -7 13 4 -0.10 5.00 -7 13 4 -3.90 5.60 -7 13 4 -8.00 6.00 -5 -13 4 95.69 12.90 5 -13 -4 85.49 13.00 5 -13 -4 106.39 14.80 -5 -13 4 107.99 12.70 5 -13 -4 111.09 14.30 -5 -13 4 109.79 12.80 -5 -13 4 93.29 12.30 5 -13 -4 122.19 14.70 5 -13 -4 105.49 15.40 -5 13 4 106.99 12.90 -5 13 4 101.99 12.60 -5 13 4 108.69 13.10 5 13 -4 97.59 13.70 -5 13 4 85.59 12.10 5 13 -4 106.09 16.10 5 13 -4 95.39 13.80 5 13 -4 96.19 14.20 5 13 -4 80.39 13.00 -5 13 4 108.69 12.70 -3 -13 4 30.30 7.50 3 -13 -4 37.20 10.00 -3 -13 4 24.90 7.10 3 -13 -4 40.90 9.90 3 -13 -4 37.90 9.10 3 -13 -4 31.50 9.90 -3 -13 4 35.40 7.60 3 -13 -4 46.00 9.30 -3 -13 4 32.20 8.50 -3 -13 4 32.50 4.50 -3 13 4 40.20 7.80 3 13 -4 25.30 8.80 3 13 -4 34.60 8.90 3 13 -4 31.60 8.80 -3 13 4 38.00 7.30 -3 13 4 45.10 11.70 -3 13 4 27.90 7.60 3 13 -4 30.70 8.40 -3 13 4 39.90 7.40 -3 13 4 38.80 8.30 3 13 -4 18.60 7.50 1 -13 -4 5.50 7.20 -1 -13 4 16.50 6.40 -1 -13 4 11.10 4.50 -1 -13 4 7.20 4.00 1 -13 -4 9.70 7.10 -1 -13 4 5.90 6.30 1 -13 -4 1.00 6.80 1 -13 -4 9.90 7.70 1 -13 -4 7.40 7.50 -1 -13 4 0.70 6.50 -1 -13 4 6.00 7.90 -1 -13 4 8.10 6.50 1 -13 -4 9.10 7.50 1 13 -4 5.50 7.20 -1 13 4 5.00 5.90 -1 13 4 13.00 6.50 1 13 -4 6.40 8.10 1 13 -4 14.00 7.70 -1 13 4 3.50 4.90 1 13 -4 7.50 6.40 -1 13 4 8.80 5.90 1 13 -4 10.60 6.20 -1 13 4 -1.90 6.00 -1 13 4 5.50 6.30 -1 -13 -4 109.59 14.70 1 -13 4 94.69 12.40 1 -13 4 86.89 13.60 -1 -13 -4 102.09 14.20 -1 -13 -4 120.39 14.50 -1 -13 -4 95.99 14.40 -1 -13 -4 97.99 13.90 1 -13 4 109.39 13.40 -1 -13 -4 115.19 15.10 1 -13 4 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13 -4 39.10 10.40 -5 13 -4 25.50 10.20 5 13 4 57.49 10.70 -5 13 -4 37.30 9.00 5 13 4 60.79 10.70 5 13 4 66.19 10.70 7 -13 4 150.58 21.00 -7 -13 -4 158.48 19.40 7 -13 4 144.89 20.90 7 -13 4 168.58 27.70 7 -13 4 185.68 20.00 -7 -13 -4 192.68 20.30 -7 -13 -4 230.68 21.40 -7 -13 -4 197.48 21.70 7 13 4 177.98 24.60 7 13 4 196.38 20.20 7 13 4 183.98 17.90 7 13 4 198.38 21.30 -7 13 -4 186.38 21.60 7 13 4 193.18 19.90 -7 13 -4 152.08 20.50 9 -13 4 20.10 10.60 9 -13 4 16.20 10.30 9 -13 4 30.90 11.90 9 -13 4 32.30 10.40 -9 -13 -4 58.49 10.70 -9 -13 -4 41.20 10.40 -9 -13 -4 49.70 12.60 9 -13 4 23.90 9.30 -9 -13 -4 22.40 9.20 9 13 4 32.10 9.20 -9 13 -4 31.10 9.40 9 13 4 61.69 11.90 -9 13 -4 -5.30 12.90 -9 13 -4 31.70 11.60 9 13 4 41.10 9.80 9 13 4 52.89 8.90 -11 -13 -4 17.80 8.90 -11 -13 -4 2.40 9.00 11 -13 4 22.30 11.70 11 -13 4 34.60 13.60 11 -13 4 13.90 11.70 -11 -13 -4 -4.40 8.70 11 13 4 7.00 7.10 11 13 4 16.40 9.40 11 13 4 17.90 9.70 -11 13 -4 13.00 9.40 -11 13 -4 -3.80 11.30 -12 -14 4 8.80 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-2 4 -13 48.90 10.70 -2 4 -13 20.70 8.40 -2 4 -13 26.20 9.00 -2 4 -13 38.30 17.60 -4 -4 -13 36.70 10.00 -4 -4 -13 42.10 8.90 -4 -4 -13 41.10 10.20 -4 -4 -13 27.70 11.60 4 -4 13 36.10 8.50 -4 4 -13 27.80 9.60 -4 4 -13 28.70 9.30 -4 4 -13 29.90 10.40 4 4 13 27.10 7.50 -4 4 -13 32.30 9.10 -4 4 -13 23.40 9.30 7 -5 -13 -5.60 5.40 7 -5 -13 12.70 7.50 7 -5 -13 -5.70 9.10 7 -5 -13 14.60 5.50 7 -5 -13 14.00 8.00 7 5 -13 7.10 7.10 7 5 -13 6.30 5.80 7 5 -13 7.50 5.40 7 5 -13 11.30 7.10 7 5 -13 20.70 6.90 7 5 -13 16.10 8.90 5 -5 -13 23.60 8.60 5 -5 -13 15.50 5.40 5 -5 -13 19.30 5.80 5 -5 -13 13.20 8.30 5 -5 -13 -4.20 8.40 5 5 -13 11.00 7.90 5 5 -13 19.00 6.70 5 5 -13 9.90 7.70 5 5 -13 15.90 6.10 3 -5 -13 14.20 9.40 3 -5 -13 14.00 4.40 3 -5 -13 18.60 6.60 3 -5 -13 24.20 4.10 3 -5 -13 19.90 8.30 3 -5 -13 16.60 8.80 3 5 -13 17.10 3.50 3 5 -13 27.00 8.00 3 5 -13 19.10 3.30 3 5 -13 29.20 7.50 3 5 -13 11.40 7.10 1 -5 -13 2.40 3.90 1 -5 -13 -1.90 6.40 1 -5 -13 3.30 6.30 1 -5 -13 6.40 4.30 1 -5 -13 6.90 6.40 1 -5 -13 -2.60 7.20 1 5 -13 1.70 6.50 1 5 -13 3.40 6.40 1 5 -13 -8.30 8.20 1 5 -13 -9.50 6.20 1 5 -13 2.20 4.60 1 5 -13 14.00 5.30 -1 -5 -13 38.30 9.10 -1 -5 -13 42.10 9.40 1 -5 13 35.50 7.90 -1 -5 -13 28.20 8.30 -1 -5 -13 27.50 7.30 -1 -5 -13 34.70 7.30 1 -5 13 23.20 5.40 -1 5 -13 31.10 8.40 -1 5 -13 17.00 8.90 -1 5 -13 21.00 8.00 -1 5 -13 30.80 9.60 -1 5 -13 8.00 13.90 -1 5 -13 19.60 7.60 3 -5 13 50.49 9.30 -3 -5 -13 49.10 12.60 -3 -5 -13 81.49 14.40 -3 -5 -13 61.09 10.90 3 -5 13 32.20 9.50 -3 -5 -13 63.69 14.40 -3 -5 -13 49.80 9.30 3 5 13 33.10 8.00 -3 5 -13 59.29 11.40 -3 5 -13 48.20 15.90 -3 5 -13 44.10 9.70 -3 5 -13 47.40 11.10 -3 5 -13 42.70 10.90 6 -6 -13 13.80 10.30 6 -6 -13 17.00 8.80 6 -6 -13 26.20 6.60 6 -6 -13 15.70 8.40 6 -6 -13 8.50 6.10 6 6 -13 12.10 8.50 6 6 -13 21.30 7.50 6 6 -13 16.70 6.10 6 6 -13 28.50 8.20 6 6 -13 19.20 6.90 6 6 -13 5.50 3.90 4 -6 -13 -3.20 3.60 4 -6 -13 14.20 9.30 4 -6 -13 -0.30 5.70 4 -6 -13 0.60 7.80 4 -6 -13 10.40 8.40 4 6 -13 8.70 3.70 4 6 -13 -2.30 5.90 4 6 -13 5.40 2.40 4 6 -13 12.60 7.50 4 6 -13 2.30 3.60 4 6 -13 2.20 5.70 2 -6 -13 5.20 6.40 2 -6 -13 7.70 6.80 2 -6 -13 12.00 9.50 2 -6 -13 10.80 3.70 2 -6 -13 13.70 3.50 2 -6 -13 24.20 7.20 2 6 -13 16.60 4.90 2 6 -13 2.60 6.50 2 6 -13 2.30 5.90 2 6 -13 12.60 4.90 2 6 -13 3.60 6.80 0 -6 -13 21.80 6.20 0 -6 -13 33.60 8.80 0 -6 -13 14.10 9.90 0 -6 -13 33.40 8.10 0 -6 -13 22.20 6.10 0 -6 -13 33.70 7.90 0 6 -13 10.20 6.80 0 6 -13 15.20 14.40 0 6 -13 22.10 7.20 0 6 -13 21.40 8.60 0 6 -13 15.60 7.10 0 6 13 26.70 6.50 2 -6 13 -3.40 7.30 -2 -6 -13 28.90 6.80 -2 -6 -13 8.70 6.30 -2 -6 -13 14.60 7.20 -2 -6 -13 23.20 8.70 -2 -6 -13 6.60 10.20 -2 -6 -13 34.00 11.30 -2 6 -13 1.90 8.80 -2 6 -13 -3.90 6.10 2 6 13 16.00 8.40 -2 6 -13 0.90 6.70 -2 6 -13 -3.10 7.40 -4 -6 -13 -1.50 10.20 -4 -6 -13 22.50 9.20 -4 -6 -13 23.40 8.70 -4 -6 -13 15.80 9.00 4 -6 13 19.80 8.40 -4 6 -13 7.40 8.20 4 6 13 31.80 6.30 -4 6 -13 23.30 11.40 -4 6 -13 26.00 8.10 4 6 13 4.90 6.60 -4 6 -13 17.00 8.80 5 -7 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7.20 3 7 13 -1.30 5.10 4 -8 -13 9.50 6.80 4 -8 -13 11.70 8.00 4 -8 -13 26.80 11.50 4 -8 -13 1.70 8.70 4 8 -13 17.30 7.50 4 8 -13 6.30 4.70 4 8 -13 11.70 4.20 4 8 -13 13.20 3.70 4 8 -13 7.40 4.60 2 -8 -13 45.40 8.30 2 -8 -13 29.60 8.60 2 -8 -13 25.80 5.50 2 -8 -13 25.00 5.80 -2 -8 13 24.00 6.60 2 -8 -13 35.40 9.50 2 -8 -13 23.70 11.20 2 8 -13 41.40 9.70 2 8 -13 32.70 8.50 2 8 -13 18.50 6.50 2 8 -13 26.80 5.80 2 8 -13 16.30 6.30 0 -8 -13 15.20 6.20 0 -8 -13 21.00 7.50 0 -8 -13 4.90 6.10 0 -8 -13 2.80 7.20 0 -8 -13 5.00 9.10 0 -8 -13 32.60 11.10 0 8 -13 20.90 8.40 0 8 -13 18.60 9.30 0 8 -13 14.70 6.40 0 8 -13 -8.40 11.90 0 8 -13 3.30 7.40 -2 -8 -13 6.10 7.60 -2 -8 -13 3.00 10.40 -2 -8 -13 13.40 7.90 2 -8 13 11.50 6.60 -2 -8 -13 35.90 9.90 -2 -8 -13 7.10 6.60 -2 8 -13 8.90 8.30 2 8 13 -5.00 6.80 -2 8 -13 -0.60 6.10 -2 8 -13 2.90 8.20 2 8 13 1.90 6.10 -2 8 -13 8.80 8.00 1 -9 -13 3.00 7.90 1 -9 -13 4.10 11.10 1 -9 -13 5.30 5.80 1 -9 -13 1.00 6.10 -1 -9 13 5.20 4.70 1 -9 -13 23.60 10.20 1 -9 -13 29.20 7.80 1 9 -13 18.10 9.20 1 9 -13 14.00 7.70 4 0 -14 27.40 6.20 4 0 -14 17.20 9.50 4 0 -14 23.60 8.00 4 0 -14 41.20 10.50 2 0 -14 102.29 14.40 2 0 -14 68.39 10.70 2 0 -14 88.59 12.00 2 0 -14 65.89 10.50 2 0 -14 72.19 12.50 0 0 -14 13.90 4.20 0 0 -14 24.10 9.10 0 0 -14 10.50 7.20 0 0 -14 8.60 7.40 0 0 -14 18.00 5.90 0 0 -14 9.90 7.40 -2 0 -14 72.19 11.00 -2 0 -14 47.20 12.70 -2 0 -14 80.79 12.90 -2 0 -14 53.89 9.20 2 0 14 52.19 8.00 -2 0 -14 73.19 10.40 -2 0 -14 50.39 9.90 5 -1 -14 33.90 8.70 5 -1 -14 12.50 7.70 5 -1 -14 13.00 4.80 5 1 -14 31.50 7.90 5 1 -14 14.20 7.30 3 -1 -14 29.00 6.70 3 -1 -14 16.40 8.90 3 -1 -14 28.80 9.10 3 -1 -14 31.10 7.00 3 -1 -14 40.30 8.60 3 1 -14 7.00 9.20 3 1 -14 23.00 8.70 3 1 -14 23.90 8.10 1 -1 -14 36.70 10.20 1 -1 -14 27.50 4.00 1 -1 -14 38.30 12.10 1 -1 -14 30.10 8.40 1 -1 -14 55.69 9.30 1 -1 -14 36.90 7.60 1 1 -14 48.30 14.70 1 1 -14 30.90 5.10 1 1 -14 28.10 4.60 1 1 -14 24.10 8.80 1 1 -14 33.00 7.60 1 1 -14 45.00 9.30 -1 -1 -14 7.30 9.10 -1 -1 -14 12.00 5.10 -1 -1 -14 13.70 5.90 -1 -1 -14 27.60 8.40 -1 -1 -14 19.90 6.20 -1 -1 -14 -3.40 6.20 -1 1 -14 2.80 7.30 -1 1 -14 -0.90 4.80 -1 1 -14 4.40 6.70 -1 1 -14 1.20 8.90 -1 1 -14 12.70 6.20 -1 1 -14 -9.20 7.80 4 -2 -14 16.00 5.20 4 -2 -14 8.60 6.60 4 -2 -14 8.50 5.90 4 -2 -14 9.30 8.70 4 -2 -14 2.70 6.80 4 2 -14 17.90 5.20 4 2 -14 18.10 6.30 4 2 -14 24.60 7.70 4 2 -14 28.30 8.30 2 -2 -14 9.60 6.40 2 -2 -14 3.10 6.50 2 -2 -14 17.20 8.60 2 -2 -14 16.30 5.20 2 -2 -14 22.40 9.50 2 2 -14 13.90 6.90 2 2 -14 18.50 6.70 2 2 -14 17.00 8.30 2 2 -14 -1.70 8.20 0 -2 -14 15.70 4.90 0 -2 -14 17.50 7.70 0 -2 -14 13.20 4.30 0 -2 -14 25.00 5.80 0 -2 -14 18.00 5.40 0 -2 -14 27.60 10.30 0 -2 -14 18.30 7.80 0 2 -14 12.10 4.70 0 2 -14 20.20 15.50 0 2 -14 12.20 8.10 0 2 -14 32.70 8.80 0 2 -14 14.40 5.70 -2 -2 -14 18.30 10.80 -2 -2 -14 14.30 4.50 -2 -2 -14 7.80 3.40 -2 -2 -14 -10.60 7.00 -2 -2 -14 6.70 10.00 -2 2 -14 17.50 9.30 3 -3 -14 53.69 9.70 3 -3 -14 45.70 8.90 3 -3 -14 54.89 8.40 3 -3 -14 49.50 12.00 3 3 -14 62.49 9.60 3 3 -14 53.39 10.60 3 3 -14 54.49 8.80 3 3 -14 61.49 13.30 3 3 -14 51.89 9.70 1 -3 -14 51.09 12.60 1 -3 -14 59.79 9.90 1 -3 -14 50.69 7.90 1 -3 -14 55.99 6.50 1 -3 -14 61.19 7.40 1 -3 -14 56.19 9.70 1 -3 -14 60.89 6.50 1 3 -14 49.99 6.50 1 3 -14 51.49 9.50 1 3 -14 54.19 7.50 1 3 -14 43.60 9.30 1 3 -14 48.50 10.80 1 3 -14 33.50 17.70 -1 -3 -14 4.70 6.20 1 -3 14 -2.50 5.30 -1 -3 -14 19.10 6.60 -1 -3 -14 10.60 9.90 -1 -3 -14 4.90 5.00 -1 3 -14 8.20 6.30 -1 3 -14 20.20 8.50 -1 3 -14 11.90 5.80 -1 3 -14 3.90 6.90 -1 3 -14 15.80 8.40 2 -4 -14 52.69 9.60 2 -4 -14 55.39 12.60 2 -4 -14 49.70 9.10 2 -4 -14 48.50 8.20 2 4 -14 38.90 9.30 2 4 -14 34.20 8.50 2 4 -14 55.89 9.80 2 4 -14 54.79 12.00 2 4 -14 32.60 4.90 0 -4 -14 45.90 8.60 0 -4 -14 27.60 8.70 0 -4 -14 26.90 5.70 0 -4 -14 29.80 6.20 0 -4 -14 23.00 8.20 0 -4 -14 18.60 10.80 0 4 -14 9.50 9.00 0 4 -14 32.20 8.70 0 4 -14 25.90 6.10 0 4 -14 18.80 6.70 0 4 -14 25.70 7.60 0 4 -14 40.40 9.50 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' ; _shelx_hkl_checksum 51229 _shelx_res_file ; TITL SM21A_a.res in Cc shelx.res created by SHELXL-2018/3 at 10:38:28 on 29-Jun-2024 CELL 0.71073 13.4629 17.1925 11.5316 90.000 94.844 90.000 ZERR 4.00 0.0088 0.0115 0.0065 0.000 0.019 0.000 LATT -7 SYMM X, - Y, 1/2 + Z SFAC C H N O S UNIT 116 104 8 24 8 MERG 2 OMIT -3 1 -2 OMIT -3 1 0 OMIT -2 0 0 OMIT 0 2 -1 OMIT 1 1 -1 OMIT 2 2 3 OMIT 3 1 0 OMIT 3 1 2 HTAB C2 O1 HTAB C15 O4 HTAB C15 O2 EQIV $1 x+1/2,-y+1/2+1,+z-1/2 EQIV $2 x,-y+2,+z+1/2 EQIV $3 x+1/2,-y+1/2+1,+z+1/2 HTAB C10 O5_$1 HTAB C11 O6_$1 HTAB C15 O1_$2 HTAB C19 O2_$3 HTAB C20 O5_$3 HTAB C23 N1_$2 HTAB C28 O6_$2 MORE -1 FMAP 2 PLAN 20 SIZE 0.110 0.217 0.334 ACTA BOND $H CONF L.S. 20 TEMP 20.00 WGHT 0.073100 3.485800 FVAR 0.40517 C1 1 0.556086 0.913580 0.235327 11.00000 0.04998 0.03109 = 0.04142 0.00025 0.01027 -0.00892 C2 1 0.596390 0.921687 0.128930 11.00000 0.06236 0.05084 = 0.04999 -0.00362 0.01126 -0.01119 AFIX 43 H2 2 0.555973 0.922012 0.059422 11.00000 -1.20000 AFIX 0 C3 1 0.698444 0.929230 0.130100 11.00000 0.07031 0.05724 = 0.06549 0.00202 0.03040 -0.01367 AFIX 43 H3 2 0.727709 0.933603 0.060166 11.00000 -1.20000 AFIX 0 C4 1 0.758504 0.930387 0.235198 11.00000 0.05291 0.06320 = 0.08882 -0.00661 0.01746 -0.01581 AFIX 43 H4 2 0.827185 0.935784 0.234498 11.00000 -1.20000 AFIX 0 C5 1 0.717264 0.923686 0.338248 11.00000 0.04356 0.06803 = 0.07154 0.00350 0.00411 -0.01130 AFIX 43 H5 2 0.758088 0.924447 0.407445 11.00000 -1.20000 AFIX 0 C6 1 0.614311 0.915668 0.341570 11.00000 0.05086 0.03455 = 0.05048 -0.00003 -0.00315 -0.00541 C7 1 0.550552 0.908592 0.432524 11.00000 0.04768 0.05229 = 0.04096 0.00326 -0.00437 -0.01022 AFIX 43 H7 2 0.571262 0.908568 0.511531 11.00000 -1.20000 AFIX 0 C8 1 0.454773 0.901856 0.387081 11.00000 0.04714 0.03211 = 0.03085 -0.00089 0.00217 -0.00513 C9 1 0.360213 0.782273 0.153592 11.00000 0.04210 0.04137 = 0.03990 -0.00172 -0.00951 -0.00053 C10 1 0.433900 0.746388 0.098074 11.00000 0.04289 0.04961 = 0.07381 -0.01131 0.00207 -0.00318 AFIX 43 H10 2 0.484497 0.775373 0.068826 11.00000 -1.20000 AFIX 0 C11 1 0.431560 0.665021 0.086184 11.00000 0.05280 0.05080 = 0.10377 -0.01907 -0.00760 0.00255 AFIX 43 H11 2 0.481400 0.639367 0.050114 11.00000 -1.20000 AFIX 0 C12 1 0.356082 0.624328 0.127723 11.00000 0.08650 0.04992 = 0.07353 -0.00342 -0.01150 -0.01180 AFIX 43 H12 2 0.354691 0.570506 0.119685 11.00000 -1.20000 AFIX 0 C13 1 0.281899 0.660488 0.181182 11.00000 0.09073 0.06682 = 0.06387 -0.00266 0.01072 -0.03588 AFIX 43 H13 2 0.230384 0.631258 0.207941 11.00000 -1.20000 AFIX 0 C14 1 0.283084 0.740354 0.195668 11.00000 0.05614 0.07383 = 0.05223 -0.01466 0.00321 -0.00666 AFIX 43 H14 2 0.233290 0.765304 0.232769 11.00000 -1.20000 AFIX 0 C15 1 0.364724 0.902878 0.454803 11.00000 0.04874 0.03498 = 0.03614 -0.00341 0.00322 0.00074 AFIX 23 H15A 2 0.381098 0.928997 0.528504 11.00000 -1.20000 H15B 2 0.312174 0.932270 0.411961 11.00000 -1.20000 AFIX 0 C16 1 0.394970 0.770097 0.543877 11.00000 0.03868 0.04106 = 0.03155 -0.00282 0.00290 -0.00059 C17 1 0.407046 0.695601 0.499897 11.00000 0.04437 0.04711 = 0.03996 -0.00329 -0.00431 -0.00641 AFIX 43 H17 2 0.375102 0.681947 0.428127 11.00000 -1.20000 AFIX 0 C18 1 0.466007 0.642002 0.562021 11.00000 0.04322 0.03819 = 0.06238 0.00302 0.00216 -0.00258 C19 1 0.514986 0.661237 0.667198 11.00000 0.04607 0.06296 = 0.05456 0.01312 -0.00687 0.00578 AFIX 43 H19 2 0.555292 0.624805 0.707987 11.00000 -1.20000 AFIX 0 C20 1 0.504262 0.735086 0.712527 11.00000 0.04429 0.06585 = 0.04651 -0.00070 -0.01126 -0.00331 AFIX 43 H20 2 0.537510 0.748217 0.783811 11.00000 -1.20000 AFIX 0 C21 1 0.443717 0.789864 0.651568 11.00000 0.03830 0.05039 = 0.03743 -0.00473 0.00037 -0.00266 C22 1 0.441000 0.544303 0.414564 11.00000 0.07140 0.05563 = 0.09176 -0.02271 -0.00486 -0.00570 AFIX 137 H22A 2 0.461365 0.581454 0.359113 11.00000 -1.50000 H22B 2 0.369542 0.542977 0.411544 11.00000 -1.50000 H22C 2 0.465569 0.493729 0.396292 11.00000 -1.50000 AFIX 0 C23 1 0.459633 0.882314 0.808176 11.00000 0.10416 0.07890 = 0.04425 -0.01841 -0.01297 0.00509 AFIX 137 H23A 2 0.531027 0.880524 0.820273 11.00000 -1.50000 H23B 2 0.431424 0.845285 0.858364 11.00000 -1.50000 H23C 2 0.436809 0.933578 0.825521 11.00000 -1.50000 AFIX 0 C24 1 0.196453 0.836185 0.648565 11.00000 0.03484 0.04878 = 0.04130 -0.00699 0.00630 -0.00639 C25 1 0.198428 0.777474 0.728633 11.00000 0.06155 0.04895 = 0.04924 0.00226 0.00645 -0.00214 AFIX 43 H25 2 0.206152 0.726136 0.705626 11.00000 -1.20000 AFIX 0 C26 1 0.188711 0.795324 0.845685 11.00000 0.07797 0.08024 = 0.04440 -0.00078 0.00718 -0.00645 AFIX 43 H26 2 0.189399 0.755573 0.900444 11.00000 -1.20000 AFIX 0 C27 1 0.178199 0.871000 0.880009 11.00000 0.05887 0.08907 = 0.04879 -0.02036 0.01018 -0.00847 AFIX 43 H27 2 0.172197 0.882626 0.957870 11.00000 -1.20000 AFIX 0 C28 1 0.176562 0.929842 0.798520 11.00000 0.05985 0.06420 = 0.07143 -0.02671 0.01709 -0.01482 AFIX 43 H28 2 0.170116 0.981104 0.822519 11.00000 -1.20000 AFIX 0 C29 1 0.184302 0.914291 0.681766 11.00000 0.05743 0.04730 = 0.05892 -0.00783 0.01532 -0.01192 AFIX 43 H29 2 0.181569 0.954118 0.627016 11.00000 -1.20000 AFIX 0 N1 3 0.455345 0.905774 0.264082 11.00000 0.04207 0.04247 = 0.03165 -0.00134 -0.00002 -0.00356 N2 3 0.327899 0.823368 0.477197 11.00000 0.03713 0.03863 = 0.03302 0.00048 0.00253 -0.00311 O1 4 0.385461 0.916615 0.059527 11.00000 0.08350 0.05451 = 0.03746 -0.00155 -0.00790 0.00069 O2 4 0.271796 0.906806 0.214018 11.00000 0.05208 0.07332 = 0.05459 -0.01415 -0.00910 0.01403 O3 4 0.479680 0.565812 0.526471 11.00000 0.08353 0.04767 = 0.08067 -0.00278 -0.00500 0.01044 O4 4 0.429528 0.863913 0.690427 11.00000 0.06681 0.05613 = 0.03817 -0.01345 -0.00722 -0.00281 O5 4 0.182059 0.735090 0.481348 11.00000 0.05505 0.06549 = 0.04535 -0.01128 -0.00147 -0.01814 O6 4 0.157492 0.874025 0.430269 11.00000 0.04592 0.06933 = 0.05500 0.00958 -0.00470 0.00717 S1 5 0.360745 0.884035 0.165516 11.00000 0.04841 0.04646 = 0.03047 -0.00131 -0.00570 0.00668 S2 5 0.208526 0.814970 0.500354 11.00000 0.03766 0.05070 = 0.03500 -0.00187 -0.00126 -0.00534 HKLF 4 REM SM21A_a.res in Cc REM wR2 = 0.1544, GooF = S = 1.116, Restrained GooF = 1.116 for all data REM R1 = 0.0569 for 4533 Fo > 4sig(Fo) and 0.0676 for all 5193 data REM 354 parameters refined using 2 restraints END WGHT 0.0733 3.4918 REM Highest difference peak 1.165, deepest hole -0.261, 1-sigma level 0.061 Q1 1 0.6142 0.8899 0.5666 11.00000 0.05 1.16 Q2 1 0.1867 0.8171 0.5747 11.00000 0.05 0.35 Q3 1 0.3942 0.8734 0.0932 11.00000 0.05 0.29 Q4 1 0.4610 0.5464 0.6029 11.00000 0.05 0.27 Q5 1 0.3202 0.8746 0.2355 11.00000 0.05 0.27 Q6 1 0.4521 0.7911 0.5733 11.00000 0.05 0.26 Q7 1 0.4502 0.9073 0.0843 11.00000 0.05 0.25 Q8 1 0.3091 0.9168 0.1618 11.00000 0.05 0.22 Q9 1 0.3184 0.8892 0.5263 11.00000 0.05 0.21 Q10 1 0.4656 0.6784 0.6159 11.00000 0.05 0.20 Q11 1 0.5712 0.9057 0.1658 11.00000 0.05 0.20 Q12 1 0.1053 0.8826 0.4730 11.00000 0.05 0.20 Q13 1 0.4518 0.6633 0.7378 11.00000 0.05 0.20 Q14 1 0.2341 0.8312 0.4248 11.00000 0.05 0.20 Q15 1 0.5694 0.9265 0.1902 11.00000 0.05 0.19 Q16 1 0.5182 0.9064 0.9342 11.00000 0.05 0.19 Q17 1 0.4229 0.8342 0.1773 11.00000 0.05 0.19 Q18 1 0.2551 0.8156 0.4432 11.00000 0.05 0.19 Q19 1 0.5789 0.5654 0.3757 11.00000 0.05 0.19 Q20 1 0.4088 0.9190 0.1604 11.00000 0.05 0.19 ; _shelx_res_checksum 98742 loop_ _space_group_symop_operation_xyz 'x, y, z' 'x, -y, z+1/2' 'x+1/2, y+1/2, 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 C C1 0.5561(5) 0.9136(3) 0.2353(5) 0.0405(13) Uani d 1 . . C C2 0.5964(6) 0.9217(4) 0.1289(6) 0.0540(16) Uani d 1 . . H H2 0.555973 0.922012 0.059422 0.065 Uiso calc 1 . . C C3 0.6984(6) 0.9292(4) 0.1301(7) 0.0629(19) Uani d 1 . . H H3 0.727709 0.933603 0.060166 0.076 Uiso calc 1 . . C C4 0.7585(6) 0.9304(5) 0.2352(8) 0.068(2) Uani d 1 . . H H4 0.827185 0.935784 0.234498 0.081 Uiso calc 1 . . C C5 0.7173(5) 0.9237(5) 0.3382(8) 0.0611(18) Uani d 1 . . H H5 0.758088 0.924447 0.407445 0.073 Uiso calc 1 . . C C6 0.6143(5) 0.9157(3) 0.3416(6) 0.0457(14) Uani d 1 . . C C7 0.5506(5) 0.9086(4) 0.4325(6) 0.0474(15) Uani d 1 . . H H7 0.571262 0.908568 0.511531 0.057 Uiso calc 1 . . C C8 0.4548(4) 0.9019(3) 0.3871(5) 0.0368(12) Uani d 1 . . C C9 0.3602(5) 0.7823(3) 0.1536(5) 0.0419(13) Uani d 1 . . C C10 0.4339(5) 0.7464(4) 0.0981(7) 0.0556(17) Uani d 1 . . H H10 0.484497 0.775373 0.068826 0.067 Uiso calc 1 . . C C11 0.4316(6) 0.6650(4) 0.0862(9) 0.070(2) Uani d 1 . . H H11 0.481400 0.639367 0.050114 0.084 Uiso calc 1 . . C C12 0.3561(7) 0.6243(5) 0.1277(8) 0.071(2) Uani d 1 . . H H12 0.354691 0.570506 0.119685 0.085 Uiso calc 1 . . C C13 0.2819(7) 0.6605(5) 0.1812(8) 0.074(2) Uani d 1 . . H H13 0.230384 0.631258 0.207941 0.088 Uiso calc 1 . . C C14 0.2831(6) 0.7404(5) 0.1957(6) 0.0608(19) Uani d 1 . . H H14 0.233290 0.765304 0.232769 0.073 Uiso calc 1 . . C C15 0.3647(5) 0.9029(3) 0.4548(5) 0.0400(12) Uani d 1 . . H H15A 0.381098 0.928997 0.528504 0.048 Uiso calc 1 . . H H15B 0.312174 0.932270 0.411961 0.048 Uiso calc 1 . . C C16 0.3950(4) 0.7701(3) 0.5439(5) 0.0371(12) Uani d 1 . . C C17 0.4070(5) 0.6956(4) 0.4999(5) 0.0443(13) Uani d 1 . . H H17 0.375102 0.681947 0.428127 0.053 Uiso calc 1 . . C C18 0.4660(5) 0.6420(4) 0.5620(6) 0.0481(15) Uani d 1 . . C C19 0.5150(5) 0.6612(4) 0.6672(6) 0.0552(17) Uani d 1 . . H H19 0.555292 0.624805 0.707987 0.066 Uiso calc 1 . . C C20 0.5043(5) 0.7351(4) 0.7125(6) 0.0531(16) Uani d 1 . . H H20 0.537510 0.748217 0.783811 0.064 Uiso calc 1 . . C C21 0.4437(4) 0.7899(4) 0.6516(5) 0.0422(13) Uani d 1 . . C C22 0.4410(7) 0.5443(5) 0.4146(8) 0.074(2) Uani d 1 . . H H22A 0.461365 0.581454 0.359113 0.110 Uiso calc 1 . . H H22B 0.369542 0.542977 0.411544 0.110 Uiso calc 1 . . H H22C 0.465569 0.493729 0.396292 0.110 Uiso calc 1 . . C C23 0.4596(8) 0.8823(5) 0.8082(7) 0.077(2) Uani d 1 . . H H23A 0.531027 0.880524 0.820273 0.115 Uiso calc 1 . . H H23B 0.431424 0.845285 0.858364 0.115 Uiso calc 1 . . H H23C 0.436809 0.933578 0.825521 0.115 Uiso calc 1 . . C C24 0.1965(4) 0.8362(4) 0.6486(5) 0.0415(13) Uani d 1 . . C C25 0.1984(5) 0.7775(4) 0.7286(6) 0.0531(16) Uani d 1 . . H H25 0.206152 0.726136 0.705626 0.064 Uiso calc 1 . . C C26 0.1887(6) 0.7953(5) 0.8457(7) 0.067(2) Uani d 1 . . H H26 0.189399 0.755573 0.900444 0.081 Uiso calc 1 . . C C27 0.1782(6) 0.8710(5) 0.8800(7) 0.065(2) Uani d 1 . . H H27 0.172197 0.882626 0.957870 0.078 Uiso calc 1 . . C C28 0.1766(6) 0.9298(5) 0.7985(7) 0.065(2) Uani d 1 . . H H28 0.170116 0.981104 0.822519 0.077 Uiso calc 1 . . C C29 0.1843(5) 0.9143(4) 0.6818(7) 0.0540(16) Uani d 1 . . H H29 0.181569 0.954118 0.627016 0.065 Uiso calc 1 . . N N1 0.4553(4) 0.9058(3) 0.2641(4) 0.0389(10) Uani d 1 . . N N2 0.3279(4) 0.8234(3) 0.4772(4) 0.0363(10) Uani d 1 . . O O1 0.3855(4) 0.9166(3) 0.0595(4) 0.0592(12) Uani d 1 . . O O2 0.2718(4) 0.9068(3) 0.2140(4) 0.0608(13) Uani d 1 . . O O3 0.4797(5) 0.5658(3) 0.5265(5) 0.0713(15) Uani d 1 . . O O4 0.4295(4) 0.8639(3) 0.6904(4) 0.0544(11) Uani d 1 . . O O5 0.1821(3) 0.7351(3) 0.4813(4) 0.0556(12) Uani d 1 . . O O6 0.1575(3) 0.8740(3) 0.4303(5) 0.0573(12) Uani d 1 . . S S1 0.36074(11) 0.88404(9) 0.16552(11) 0.0423(4) Uani d 1 . . S S2 0.20853(11) 0.81497(9) 0.50035(12) 0.0414(4) Uani d 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 C1 0.050(3) 0.031(3) 0.041(3) -0.009(2) 0.010(3) 0.000(2) C2 0.062(4) 0.051(4) 0.050(4) -0.011(3) 0.011(3) -0.004(3) C3 0.070(5) 0.057(4) 0.065(5) -0.014(4) 0.030(4) 0.002(3) C4 0.053(4) 0.063(5) 0.089(6) -0.016(3) 0.017(4) -0.007(4) C5 0.044(3) 0.068(5) 0.072(5) -0.011(3) 0.004(3) 0.003(4) C6 0.051(3) 0.035(3) 0.050(4) -0.005(3) -0.003(3) 0.000(2) C7 0.048(3) 0.052(4) 0.041(3) -0.010(3) -0.004(3) 0.003(3) C8 0.047(3) 0.032(3) 0.031(3) -0.005(2) 0.002(2) -0.001(2) C9 0.042(3) 0.041(3) 0.040(3) -0.001(3) -0.010(2) -0.002(3) C10 0.043(3) 0.050(4) 0.074(5) -0.003(3) 0.002(3) -0.011(3) C11 0.053(4) 0.051(4) 0.104(7) 0.003(3) -0.008(4) -0.019(4) C12 0.086(6) 0.050(4) 0.074(5) -0.012(4) -0.011(5) -0.003(4) C13 0.091(6) 0.067(5) 0.064(5) -0.036(5) 0.011(4) -0.003(4) C14 0.056(4) 0.074(5) 0.052(4) -0.007(4) 0.003(3) -0.015(3) C15 0.049(3) 0.035(3) 0.036(3) 0.001(2) 0.003(2) -0.003(2) C16 0.039(3) 0.041(3) 0.032(3) -0.001(2) 0.003(2) -0.003(2) C17 0.044(3) 0.047(3) 0.040(3) -0.006(3) -0.004(2) -0.003(2) C18 0.043(3) 0.038(3) 0.062(4) -0.003(3) 0.002(3) 0.003(3) C19 0.046(4) 0.063(4) 0.055(4) 0.006(3) -0.007(3) 0.013(3) C20 0.044(3) 0.066(4) 0.047(4) -0.003(3) -0.011(3) -0.001(3) C21 0.038(3) 0.050(3) 0.037(3) -0.003(3) 0.000(2) -0.005(2) C22 0.071(5) 0.056(5) 0.092(6) -0.006(4) -0.005(4) -0.023(4) C23 0.104(7) 0.079(6) 0.044(4) 0.005(5) -0.013(4) -0.018(4) C24 0.035(3) 0.049(3) 0.041(3) -0.006(2) 0.006(2) -0.007(2) C25 0.062(4) 0.049(4) 0.049(4) -0.002(3) 0.006(3) 0.002(3) C26 0.078(5) 0.080(5) 0.044(4) -0.006(4) 0.007(4) -0.001(4) C27 0.059(4) 0.089(6) 0.049(4) -0.008(4) 0.010(3) -0.020(4) C28 0.060(4) 0.064(5) 0.071(5) -0.015(4) 0.017(4) -0.027(4) C29 0.057(4) 0.047(3) 0.059(4) -0.012(3) 0.015(3) -0.008(3) N1 0.042(3) 0.042(3) 0.032(2) -0.004(2) 0.0000(19) -0.0013(19) N2 0.037(2) 0.039(2) 0.033(2) -0.0031(19) 0.0025(19) 0.0005(18) O1 0.083(3) 0.055(3) 0.037(2) 0.001(2) -0.008(2) -0.002(2) O2 0.052(3) 0.073(3) 0.055(3) 0.014(2) -0.009(2) -0.014(2) O3 0.084(4) 0.048(3) 0.081(4) 0.010(3) -0.005(3) -0.003(3) O4 0.067(3) 0.056(3) 0.038(2) -0.003(2) -0.007(2) -0.0134(19) O5 0.055(3) 0.065(3) 0.045(3) -0.018(2) -0.001(2) -0.011(2) O6 0.046(2) 0.069(3) 0.055(3) 0.007(2) -0.005(2) 0.010(2) S1 0.0484(8) 0.0465(7) 0.0305(7) 0.0067(7) -0.0057(6) -0.0013(6) S2 0.0377(7) 0.0507(8) 0.0350(7) -0.0053(6) -0.0013(5) -0.0019(6) 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 C2 C1 C6 . . 122.6(6) ? C2 C1 N1 . . 131.5(6) ? C6 C1 N1 . . 105.8(5) ? C3 C2 C1 . . 117.6(7) ? C3 C2 H2 . . 121.2 ? C1 C2 H2 . . 121.2 ? C2 C3 C4 . . 120.8(7) ? C2 C3 H3 . . 119.6 ? C4 C3 H3 . . 119.6 ? C5 C4 C3 . . 120.5(7) ? C5 C4 H4 . . 119.7 ? C3 C4 H4 . . 119.7 ? C4 C5 C6 . . 120.8(8) ? C4 C5 H5 . . 119.6 ? C6 C5 H5 . . 119.6 ? C5 C6 C1 . . 117.6(7) ? C5 C6 C7 . . 134.0(7) ? C1 C6 C7 . . 108.5(6) ? C8 C7 C6 . . 109.7(6) ? C8 C7 H7 . . 125.1 ? C6 C7 H7 . . 125.1 ? C7 C8 N1 . . 107.3(5) ? C7 C8 C15 . . 125.7(5) ? N1 C8 C15 . . 126.4(5) ? C10 C9 C14 . . 121.5(6) ? C10 C9 S1 . . 119.1(5) ? C14 C9 S1 . . 119.3(6) ? C9 C10 C11 . . 118.8(7) ? C9 C10 H10 . . 120.6 ? C11 C10 H10 . . 120.6 ? C12 C11 C10 . . 119.4(8) ? C12 C11 H11 . . 120.3 ? C10 C11 H11 . . 120.3 ? C11 C12 C13 . . 121.6(7) ? C11 C12 H12 . . 119.2 ? C13 C12 H12 . . 119.2 ? C12 C13 C14 . . 120.3(8) ? C12 C13 H13 . . 119.8 ? C14 C13 H13 . . 119.8 ? C13 C14 C9 . . 118.4(7) ? C13 C14 H14 . . 120.8 ? C9 C14 H14 . . 120.8 ? N2 C15 C8 . . 112.2(5) ? N2 C15 H15A . . 109.2 ? C8 C15 H15A . . 109.2 ? N2 C15 H15B . . 109.2 ? C8 C15 H15B . . 109.2 ? H15A C15 H15B . . 107.9 ? C17 C16 C21 . . 119.2(5) ? C17 C16 N2 . . 118.1(5) ? C21 C16 N2 . . 122.6(5) ? C18 C17 C16 . . 120.4(6) ? C18 C17 H17 . . 119.8 ? C16 C17 H17 . . 119.8 ? C19 C18 C17 . . 120.8(6) ? C19 C18 O3 . . 115.0(6) ? C17 C18 O3 . . 124.2(6) ? C18 C19 C20 . . 119.8(6) ? C18 C19 H19 . . 120.1 ? C20 C19 H19 . . 120.1 ? C19 C20 C21 . . 120.2(6) ? C19 C20 H20 . . 119.9 ? C21 C20 H20 . . 119.9 ? O4 C21 C20 . . 123.7(5) ? O4 C21 C16 . . 116.7(5) ? C20 C21 C16 . . 119.6(6) ? O3 C22 H22A . . 109.5 ? O3 C22 H22B . . 109.5 ? H22A C22 H22B . . 109.5 ? O3 C22 H22C . . 109.5 ? H22A C22 H22C . . 109.5 ? H22B C22 H22C . . 109.5 ? O4 C23 H23A . . 109.5 ? O4 C23 H23B . . 109.5 ? H23A C23 H23B . . 109.5 ? O4 C23 H23C . . 109.5 ? H23A C23 H23C . . 109.5 ? H23B C23 H23C . . 109.5 ? C25 C24 C29 . . 121.1(6) ? C25 C24 S2 . . 120.2(5) ? C29 C24 S2 . . 118.8(5) ? C24 C25 C26 . . 119.4(7) ? C24 C25 H25 . . 120.3 ? C26 C25 H25 . . 120.3 ? C27 C26 C25 . . 120.4(8) ? C27 C26 H26 . . 119.8 ? C25 C26 H26 . . 119.8 ? C26 C27 C28 . . 119.7(7) ? C26 C27 H27 . . 120.2 ? C28 C27 H27 . . 120.2 ? C27 C28 C29 . . 121.5(7) ? C27 C28 H28 . . 119.3 ? C29 C28 H28 . . 119.3 ? C28 C29 C24 . . 117.9(7) ? C28 C29 H29 . . 121.1 ? C24 C29 H29 . . 121.1 ? C8 N1 C1 . . 108.7(5) ? C8 N1 S1 . . 126.8(4) ? C1 N1 S1 . . 123.0(4) ? C16 N2 C15 . . 118.0(5) ? C16 N2 S2 . . 115.2(4) ? C15 N2 S2 . . 116.8(4) ? C18 O3 C22 . . 118.2(6) ? C21 O4 C23 . . 119.0(6) ? O1 S1 O2 . . 120.1(3) ? O1 S1 N1 . . 106.1(3) ? O2 S1 N1 . . 106.8(3) ? O1 S1 C9 . . 109.1(3) ? O2 S1 C9 . . 107.9(3) ? N1 S1 C9 . . 105.9(3) ? O5 S2 O6 . . 119.4(3) ? O5 S2 N2 . . 106.9(3) ? O6 S2 N2 . . 105.8(3) ? O5 S2 C24 . . 107.7(3) ? O6 S2 C24 . . 108.6(3) ? N2 S2 C24 . . 107.9(3) ? 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 C1 C2 . 1.390(9) ? C1 C6 . 1.398(9) ? C1 N1 . 1.429(8) ? C2 C3 . 1.379(11) ? C2 H2 . 0.9300 ? C3 C4 . 1.399(13) ? C3 H3 . 0.9300 ? C4 C5 . 1.358(12) ? C4 H4 . 0.9300 ? C5 C6 . 1.397(10) ? C5 H5 . 0.9300 ? C6 C7 . 1.416(10) ? C7 C8 . 1.355(9) ? C7 H7 . 0.9300 ? C8 N1 . 1.421(7) ? C8 C15 . 1.497(8) ? C9 C10 . 1.372(10) ? C9 C14 . 1.385(10) ? C9 S1 . 1.755(6) ? C10 C11 . 1.406(10) ? C10 H10 . 0.9300 ? C11 C12 . 1.354(13) ? C11 H11 . 0.9300 ? C12 C13 . 1.367(13) ? C12 H12 . 0.9300 ? C13 C14 . 1.383(12) ? C13 H13 . 0.9300 ? C14 H14 . 0.9300 ? C15 N2 . 1.484(7) ? C15 H15A . 0.9700 ? C15 H15B . 0.9700 ? C16 C17 . 1.392(8) ? C16 C21 . 1.397(8) ? C16 N2 . 1.459(7) ? C17 C18 . 1.377(9) ? C17 H17 . 0.9300 ? C18 C19 . 1.371(10) ? C18 O3 . 1.389(8) ? C19 C20 . 1.385(10) ? C19 H19 . 0.9300 ? C20 C21 . 1.396(9) ? C20 H20 . 0.9300 ? C21 O4 . 1.368(8) ? C22 O3 . 1.400(10) ? C22 H22A . 0.9600 ? C22 H22B . 0.9600 ? C22 H22C . 0.9600 ? C23 O4 . 1.420(8) ? C23 H23A . 0.9600 ? C23 H23B . 0.9600 ? C23 H23C . 0.9600 ? C24 C25 . 1.367(9) ? C24 C29 . 1.410(9) ? C24 S2 . 1.768(6) ? C25 C26 . 1.401(10) ? C25 H25 . 0.9300 ? C26 C27 . 1.371(12) ? C26 H26 . 0.9300 ? C27 C28 . 1.380(13) ? C27 H27 . 0.9300 ? C28 C29 . 1.385(11) ? C28 H28 . 0.9300 ? C29 H29 . 0.9300 ? N1 S1 . 1.676(5) ? N2 S2 . 1.658(5) ? O1 S1 . 1.410(5) ? O2 S1 . 1.419(5) ? O5 S2 . 1.431(5) ? O6 S2 . 1.436(5) ? 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 C2 H2 O1 . 0.93 2.30 2.886(9) 121 yes C15 H15A O4 . 0.97 2.23 2.862(8) 122 yes C15 H15B O2 . 0.97 2.34 2.948(8) 120 yes C10 H10 O5 4_564 0.93 2.93 3.719(9) 144 yes C11 H11 O6 4_564 0.93 2.85 3.723(11) 156 yes C15 H15A O1 2_575 0.97 2.68 3.333(8) 125 yes C19 H19 O2 4_565 0.93 2.96 3.647(9) 132 yes C20 H20 O5 4_565 0.93 2.88 3.788(8) 165 yes C28 H28 O6 2_575 0.93 2.79 3.716(9) 171 yes C23 H23C Cg1 2_575 0.96 2.96 3.701(3) 135 yes C25 H25 Cg2 4_465 0.93 2.67 3.483(5) 147 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 C3 . . . . 2.4(10) ? N1 C1 C2 C3 . . . . 179.0(6) ? C1 C2 C3 C4 . . . . -1.4(11) ? C2 C3 C4 C5 . . . . 0.3(12) ? C3 C4 C5 C6 . . . . -0.1(12) ? C4 C5 C6 C1 . . . . 1.0(10) ? C4 C5 C6 C7 . . . . -179.1(8) ? C2 C1 C6 C5 . . . . -2.2(9) ? N1 C1 C6 C5 . . . . -179.6(6) ? C2 C1 C6 C7 . . . . 177.9(6) ? N1 C1 C6 C7 . . . . 0.5(6) ? C5 C6 C7 C8 . . . . -179.7(7) ? C1 C6 C7 C8 . . . . 0.2(7) ? C6 C7 C8 N1 . . . . -0.9(7) ? C6 C7 C8 C15 . . . . -172.1(5) ? C14 C9 C10 C11 . . . . -1.3(11) ? S1 C9 C10 C11 . . . . -178.4(6) ? C9 C10 C11 C12 . . . . 1.2(12) ? C10 C11 C12 C13 . . . . 0.0(13) ? C11 C12 C13 C14 . . . . -0.9(13) ? C12 C13 C14 C9 . . . . 0.8(12) ? C10 C9 C14 C13 . . . . 0.4(11) ? S1 C9 C14 C13 . . . . 177.4(6) ? C7 C8 C15 N2 . . . . -98.6(7) ? N1 C8 C15 N2 . . . . 91.8(6) ? C21 C16 C17 C18 . . . . 0.2(9) ? N2 C16 C17 C18 . . . . -177.1(5) ? C16 C17 C18 C19 . . . . -1.0(10) ? C16 C17 C18 O3 . . . . 177.9(6) ? C17 C18 C19 C20 . . . . 0.8(10) ? O3 C18 C19 C20 . . . . -178.2(7) ? C18 C19 C20 C21 . . . . 0.1(11) ? C19 C20 C21 O4 . . . . -179.9(6) ? C19 C20 C21 C16 . . . . -0.8(10) ? C17 C16 C21 O4 . . . . 179.8(5) ? N2 C16 C21 O4 . . . . -3.0(8) ? C17 C16 C21 C20 . . . . 0.6(9) ? N2 C16 C21 C20 . . . . 177.8(5) ? C29 C24 C25 C26 . . . . -0.3(10) ? S2 C24 C25 C26 . . . . -180.0(6) ? C24 C25 C26 C27 . . . . -0.6(12) ? C25 C26 C27 C28 . . . . 0.4(12) ? C26 C27 C28 C29 . . . . 0.7(12) ? C27 C28 C29 C24 . . . . -1.5(11) ? C25 C24 C29 C28 . . . . 1.4(10) ? S2 C24 C29 C28 . . . . -179.0(6) ? C7 C8 N1 C1 . . . . 1.2(6) ? C15 C8 N1 C1 . . . . 172.4(5) ? C7 C8 N1 S1 . . . . 167.7(4) ? C15 C8 N1 S1 . . . . -21.2(8) ? C2 C1 N1 C8 . . . . -178.1(6) ? C6 C1 N1 C8 . . . . -1.1(6) ? C2 C1 N1 S1 . . . . 14.8(9) ? C6 C1 N1 S1 . . . . -168.1(4) ? C17 C16 N2 C15 . . . . -131.1(6) ? C21 C16 N2 C15 . . . . 51.7(7) ? C17 C16 N2 S2 . . . . 84.4(6) ? C21 C16 N2 S2 . . . . -92.8(6) ? C8 C15 N2 C16 . . . . 60.6(6) ? C8 C15 N2 S2 . . . . -155.5(4) ? C19 C18 O3 C22 . . . . -173.2(7) ? C17 C18 O3 C22 . . . . 7.9(10) ? C20 C21 O4 C23 . . . . -13.8(10) ? C16 C21 O4 C23 . . . . 167.1(7) ? C8 N1 S1 O1 . . . . 164.0(5) ? C1 N1 S1 O1 . . . . -31.3(5) ? C8 N1 S1 O2 . . . . 34.8(5) ? C1 N1 S1 O2 . . . . -160.5(5) ? C8 N1 S1 C9 . . . . -80.1(5) ? C1 N1 S1 C9 . . . . 84.6(5) ? C10 C9 S1 O1 . . . . 41.5(6) ? C14 C9 S1 O1 . . . . -135.6(5) ? C10 C9 S1 O2 . . . . 173.5(5) ? C14 C9 S1 O2 . . . . -3.6(6) ? C10 C9 S1 N1 . . . . -72.4(6) ? C14 C9 S1 N1 . . . . 110.5(5) ? C16 N2 S2 O5 . . . . -53.8(4) ? C15 N2 S2 O5 . . . . 161.2(4) ? C16 N2 S2 O6 . . . . 177.9(4) ? C15 N2 S2 O6 . . . . 32.9(5) ? C16 N2 S2 C24 . . . . 61.8(5) ? C15 N2 S2 C24 . . . . -83.2(5) ? C25 C24 S2 O5 . . . . 21.3(6) ? C29 C24 S2 O5 . . . . -158.4(5) ? C25 C24 S2 O6 . . . . 151.9(5) ? C29 C24 S2 O6 . . . . -27.7(6) ? C25 C24 S2 N2 . . . . -93.8(5) ? C29 C24 S2 N2 . . . . 86.5(5) ?