#------------------------------------------------------------------------------ #$Date: 2024-07-10 04:52:50 +0300 (Wed, 10 Jul 2024) $ #$Revision: 293351 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/02/31/2023196.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_2023196 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 'C24 H22 N2 O4 S' _chemical_formula_moiety 'C24 H22 N2 O4 S' _chemical_formula_sum 'C24 H22 N2 O4 S' _chemical_formula_weight 434.49 _chemical_name_systematic N-(3-Methoxyphenyl)-N-{[1-(phenylsulfonyl)-1H-indol-2-yl]methyl}acetamide _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2ybc' _space_group_name_H-M_alt 'P 1 21/c 1' _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 99.388(8) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 13.6698(17) _cell_length_b 19.781(2) _cell_length_c 8.1056(10) _cell_measurement_reflns_used 47234 _cell_measurement_temperature 305(2) _cell_measurement_theta_max 24.996 _cell_measurement_theta_min 1.403 _cell_volume 2162.4(4) _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 305(2) _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.996 _diffrn_measurement_device_type 'Bruker D8 Venture Diffractometer' _diffrn_measurement_method '\w and \f scans' _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54178 _diffrn_reflns_av_R_equivalents 0.0867 _diffrn_reflns_av_unetI/netI 0.0309 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_k_min -23 _diffrn_reflns_limit_l_max 9 _diffrn_reflns_limit_l_min -9 _diffrn_reflns_number 47234 _diffrn_reflns_theta_full 67.679 _diffrn_reflns_theta_max 68.553 _diffrn_reflns_theta_min 3.277 _diffrn_source 'micro focus sealed tube' _exptl_absorpt_coefficient_mu 1.610 _exptl_absorpt_correction_T_max 0.7531 _exptl_absorpt_correction_T_min 0.6341 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; (SADABS; Krause et al., 2015) ; _exptl_crystal_colour Colorless _exptl_crystal_density_diffrn 1.335 _exptl_crystal_description prism _exptl_crystal_F_000 912 _exptl_crystal_size_max 0.163 _exptl_crystal_size_mid 0.131 _exptl_crystal_size_min 0.043 _refine_diff_density_max 0.273 _refine_diff_density_min -0.413 _refine_ls_extinction_coef 0.0036(4) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method ; SHELXL2018/3 (Sheldrick, 2015) ; _refine_ls_goodness_of_fit_ref 1.066 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 283 _refine_ls_number_reflns 3963 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.066 _refine_ls_R_factor_all 0.0994 _refine_ls_R_factor_gt 0.0577 _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^)+(0.0662P)^2^+2.3955P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1376 _refine_ls_wR_factor_ref 0.1785 _reflns_number_gt 2595 _reflns_number_total 3963 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file nu2006.cif _cod_data_source_block I _cod_original_cell_volume 2162.4(5) _cod_original_sg_symbol_H-M 'P 21/c' _cod_database_code 2023196 _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 0.779 _shelx_estimated_absorpt_t_max 0.934 _shelx_hkl_file ; 0 0 1 0.00 1.30 0 0 -1 1.40 1.40 0 0 -1 2.60 1.80 0 0 2 6587.44 170.78 0 0 2 6711.43 171.28 0 0 -2 6707.83 171.88 0 0 3 -1.00 2.90 0 0 -3 -0.10 2.80 0 0 -3 -2.00 2.90 0 0 -3 0.50 2.70 0 0 3 1.90 2.80 0 0 -4 2074.39 66.99 0 0 -4 2032.40 68.39 0 0 -4 2144.39 70.59 0 0 -4 2109.49 72.29 0 0 4 2284.47 237.48 0 0 4 2179.18 68.09 0 0 -5 2.90 4.40 0 0 -5 -11.60 11.10 0 0 -5 2.50 5.30 0 0 -5 0.00 4.50 0 0 5 1.10 4.50 0 0 -5 -5.50 9.80 0 0 -5 -3.30 4.00 0 0 5 -24.50 13.00 0 0 -6 502.15 38.50 0 0 -6 481.75 44.60 0 0 6 464.05 33.90 0 0 -6 480.45 33.50 0 0 6 438.46 43.10 0 0 -6 481.95 43.00 0 0 6 483.55 36.60 0 0 -6 510.05 31.40 0 0 -6 486.65 31.30 0 0 6 438.86 30.80 0 0 -6 476.55 35.20 0 0 -7 0.10 8.40 0 0 7 6.10 7.10 0 0 -7 6.30 12.40 0 0 -7 1.80 7.30 0 0 -7 -4.10 17.50 0 0 7 -21.60 10.80 0 0 -7 -3.50 6.40 0 0 -7 -30.80 16.30 0 0 7 -2.80 11.90 0 0 -7 3.00 11.10 0 0 7 -3.50 17.50 0 0 -8 45.10 19.40 0 0 -8 22.30 16.20 0 0 8 50.29 16.90 0 0 -8 67.29 15.00 0 0 -8 41.20 13.40 0 0 -8 42.60 13.30 0 0 8 47.10 14.40 0 0 -8 16.00 28.60 0 0 -9 1.90 7.60 0 0 9 -3.00 5.30 0 0 -9 -10.70 7.60 0 0 -9 -1.50 10.80 0 1 0 0.30 0.30 0 -1 0 1.20 0.50 0 -1 0 0.30 0.40 0 1 1 4919.61 127.19 0 1 -1 4993.10 128.89 0 1 -1 5277.67 129.79 0 -1 -1 5226.38 128.69 0 -1 1 4928.11 128.59 0 1 2 1853.51 52.09 0 1 2 1858.61 52.19 0 1 -2 1818.42 54.89 0 1 -2 1814.22 53.89 0 -1 -2 1829.32 52.99 0 -1 2 1850.81 53.59 0 -1 2 1776.12 52.79 0 -1 -2 1835.32 54.49 0 1 -3 2633.94 79.29 0 1 3 2593.44 74.69 0 1 -3 2597.14 75.29 0 1 3 2600.84 75.09 0 1 -3 2584.44 77.49 0 -1 3 2622.64 76.89 0 -1 -3 2588.44 76.49 0 -1 3 2535.55 74.59 0 -1 3 2598.64 75.89 0 1 4 2238.68 74.39 0 1 -4 2534.95 79.49 0 1 -4 2397.56 75.09 0 1 4 2465.65 74.99 0 1 -4 2433.66 80.69 0 -1 -4 2449.05 76.69 0 -1 -4 2363.76 79.59 0 -1 4 2386.56 76.89 0 -1 -4 2486.55 78.19 0 -1 4 2460.05 76.09 0 1 -5 363.16 26.70 0 1 -5 353.66 24.00 0 1 -5 403.26 24.60 0 1 -5 411.46 28.60 0 1 5 379.86 28.40 0 1 -5 398.26 26.60 0 1 5 375.46 22.80 0 1 5 369.36 30.50 0 -1 -5 376.86 27.40 0 -1 -5 372.56 25.90 0 -1 5 386.86 24.40 0 -1 -5 402.16 25.00 0 -1 5 344.97 26.10 0 -1 5 419.36 39.00 0 -1 -5 366.26 23.60 0 -1 -5 326.37 37.60 0 -1 -5 344.17 31.50 0 1 -6 150.98 18.80 0 1 -6 167.28 20.40 0 1 -6 147.89 22.20 0 1 6 163.38 24.10 0 1 -6 217.18 32.60 0 1 -6 169.48 29.50 0 1 6 140.89 19.60 0 1 -6 157.78 17.70 0 1 6 178.08 22.00 0 1 6 178.88 29.20 0 1 -6 182.68 27.00 0 -1 6 163.18 22.10 0 -1 -6 176.28 21.90 0 -1 6 108.49 17.20 0 -1 -6 195.18 26.20 0 -1 -6 189.38 19.30 0 -1 -6 151.68 30.90 0 -1 6 141.19 24.70 0 -1 -6 179.88 19.00 0 -1 6 166.58 30.90 0 -1 -6 168.38 19.30 0 1 -7 191.48 22.10 0 1 7 169.18 25.30 0 1 7 168.48 26.40 0 1 -7 180.68 24.00 0 1 -7 149.99 35.20 0 1 -7 165.18 28.60 0 1 7 173.08 22.70 0 1 -7 201.18 27.10 0 1 -7 181.68 31.50 0 1 -7 151.88 20.90 0 -1 7 168.48 23.10 0 -1 -7 189.88 21.90 0 -1 -7 150.38 22.10 0 -1 -7 206.68 33.70 0 -1 7 170.78 29.30 0 -1 -7 184.68 27.10 0 -1 -7 194.18 21.60 0 -1 7 163.48 28.90 0 -1 7 172.88 25.70 0 1 -8 17.70 16.10 0 1 8 6.00 8.00 0 1 -8 3.70 8.70 0 1 8 -17.10 13.80 0 1 -8 15.90 12.70 0 1 -8 -10.70 13.10 0 1 -8 6.20 12.60 0 1 -8 -13.00 10.00 0 -1 8 19.60 16.50 0 -1 -8 -5.50 10.40 0 -1 8 3.10 7.40 0 -1 -8 7.30 8.40 0 -1 -8 -12.20 9.90 0 -1 -8 8.20 9.50 0 -1 -8 -3.60 13.10 0 1 -9 -2.90 7.20 0 1 9 5.90 5.90 0 1 -9 3.60 9.20 0 -1 -9 -16.20 10.40 0 -1 -9 -4.70 8.60 0 -1 9 0.20 6.10 0 -1 -9 -1.40 8.20 0 2 0 4473.45 106.89 0 2 0 4126.09 107.89 0 -2 0 4361.86 107.79 0 2 1 4799.92 120.69 0 2 -1 4856.81 123.89 0 2 -1 5123.69 124.79 0 2 1 4661.63 120.59 0 -2 1 4814.82 123.59 0 -2 -1 4603.44 121.69 0 -2 -1 4918.61 122.29 0 -2 -1 4847.92 121.89 0 2 2 228.78 9.10 0 2 -2 233.78 12.90 0 2 -2 225.48 13.40 0 -2 2 237.78 12.50 0 -2 -2 239.08 12.00 0 -2 -2 243.48 13.10 0 -2 2 249.28 13.00 0 2 3 4.90 3.40 0 2 3 8.80 3.80 0 2 -3 12.00 4.60 0 2 -3 7.10 3.40 0 2 -3 9.20 4.50 0 2 3 12.60 2.80 0 -2 3 14.70 5.20 0 -2 -3 12.00 4.30 0 -2 -3 11.40 3.90 0 -2 -3 14.30 4.80 0 -2 3 14.30 4.90 0 -2 3 8.00 3.70 0 2 -4 290.77 18.50 0 2 -4 306.67 20.80 0 2 4 285.57 17.50 0 2 4 273.87 16.20 0 2 -4 307.37 21.80 0 2 -4 283.27 19.20 0 -2 -4 285.37 19.00 0 -2 4 276.07 18.30 0 -2 4 263.57 18.10 0 -2 4 298.47 19.90 0 -2 -4 273.57 18.60 0 2 5 166.88 19.30 0 2 -5 166.48 18.80 0 2 -5 170.28 24.90 0 2 5 176.38 18.10 0 2 -5 199.08 33.10 0 2 -5 179.88 16.80 0 2 -5 174.98 16.80 0 2 -5 129.89 18.30 0 2 5 170.48 22.00 0 2 -5 182.88 18.50 0 -2 5 170.48 16.70 0 -2 5 133.19 19.60 0 -2 -5 192.38 31.20 0 -2 -5 177.88 17.30 0 -2 -5 162.78 18.40 0 -2 -5 171.18 15.80 0 -2 -5 158.88 16.40 0 -2 -5 124.89 19.20 0 -2 5 167.78 30.40 0 2 6 432.36 40.70 0 2 6 385.06 35.50 0 2 -6 425.06 33.30 0 2 -6 465.05 30.00 0 2 6 455.45 47.70 0 2 -6 425.06 32.40 0 2 6 473.55 40.10 0 2 6 371.46 35.80 0 2 -6 434.36 29.10 0 -2 6 433.96 35.50 0 -2 6 463.65 35.30 0 -2 -6 476.95 31.00 0 -2 -6 477.85 41.00 0 -2 6 413.26 33.90 0 -2 -6 411.36 32.70 0 -2 -6 470.85 30.30 0 -2 6 469.45 42.30 0 -2 -6 422.26 31.10 0 -2 -6 402.26 42.80 0 2 -7 17.50 8.60 0 2 -7 33.00 11.40 0 2 -7 10.40 10.70 0 2 7 46.70 16.80 0 2 -7 28.20 15.60 0 2 -7 12.00 10.90 0 2 7 28.40 11.20 0 2 -7 38.20 16.70 0 2 7 18.00 13.90 0 -2 7 48.30 15.00 0 -2 -7 10.40 8.10 0 -2 7 14.90 16.50 0 -2 -7 20.50 9.20 0 -2 -7 33.60 11.90 0 -2 -7 20.40 10.90 0 -2 -7 0.00 11.60 0 -2 -7 30.00 16.40 0 -2 7 8.10 17.50 0 2 -8 8.60 18.80 0 2 8 7.00 9.10 0 2 -8 9.30 9.00 0 2 -8 -15.60 13.80 0 2 -8 41.80 19.40 0 2 -8 1.90 16.50 0 2 8 5.30 9.10 0 2 -8 11.00 12.50 0 -2 8 11.70 7.90 0 -2 -8 6.40 9.80 0 -2 -8 6.20 12.20 0 -2 8 21.30 22.50 0 -2 -8 -0.60 13.00 0 -2 -8 20.00 11.90 0 -2 -8 12.30 9.30 0 -2 8 6.80 17.30 0 2 -9 123.49 21.80 0 2 -9 93.89 16.80 0 2 9 110.29 15.60 0 -2 -9 128.09 19.70 0 -2 9 100.29 16.30 0 -2 -9 126.09 20.70 0 3 0 -0.40 1.60 0 3 0 0.00 1.00 0 -3 0 0.30 1.20 0 -3 0 0.30 0.90 0 -3 0 -0.70 0.80 0 3 -1 715.53 23.30 0 3 -1 658.93 22.50 0 3 1 676.43 21.30 0 3 -1 717.33 23.40 0 -3 -1 695.23 21.00 0 -3 -1 694.23 21.00 0 -3 1 672.03 22.60 0 -3 1 683.83 22.40 0 -3 -1 667.33 21.70 0 3 -2 1168.68 39.70 0 3 -2 1234.88 41.00 0 3 2 1213.78 34.10 0 -3 2 1231.58 39.90 0 -3 -2 1339.67 38.50 0 -3 2 1202.08 39.10 0 -3 2 1223.68 39.80 0 -3 -2 1199.38 39.00 0 3 -3 28.60 5.80 0 3 3 27.70 5.20 0 3 -3 29.20 6.00 0 3 -3 24.10 6.60 0 3 3 30.50 3.60 0 -3 3 31.40 6.00 0 -3 3 28.00 6.50 0 -3 3 25.60 6.20 0 -3 -3 28.30 5.80 0 -3 -3 20.60 5.80 0 -3 -3 17.80 4.90 0 3 -4 491.25 27.00 0 3 4 429.16 21.30 0 3 -4 443.76 23.50 0 3 -4 470.75 27.50 0 3 -4 423.66 24.00 0 3 -4 401.66 25.70 0 -3 -4 415.46 23.40 0 -3 4 395.06 26.60 0 -3 -4 462.85 24.60 0 -3 4 444.16 25.20 0 -3 -4 425.66 22.20 0 -3 4 458.45 24.60 0 -3 -4 468.65 27.20 0 3 -5 -1.30 4.80 0 3 -5 -4.50 4.70 0 3 -5 10.00 6.90 0 3 -5 7.40 6.00 0 3 -5 -6.00 9.00 0 3 5 0.00 5.80 0 3 -5 1.70 11.00 0 3 -5 0.00 7.00 0 3 5 -21.60 10.90 0 3 5 -20.00 9.80 0 3 5 -4.40 6.40 0 -3 5 3.80 8.90 0 -3 -5 -1.60 3.70 0 -3 5 5.10 5.40 0 -3 5 -5.70 6.40 0 -3 -5 -4.60 10.70 0 -3 5 14.90 12.30 0 -3 -5 3.90 4.70 0 -3 -5 2.20 4.60 0 -3 -5 20.20 13.90 0 -3 -5 5.90 5.60 0 -3 5 -6.80 11.90 0 3 6 97.29 20.90 0 3 -6 80.09 16.40 0 3 -6 86.49 17.90 0 3 6 80.49 21.70 0 3 -6 133.49 17.70 0 3 6 116.89 24.00 0 3 -6 112.39 33.40 0 3 -6 78.29 14.90 0 3 6 115.79 21.20 0 3 -6 80.09 15.20 0 -3 -6 70.79 19.20 0 -3 6 85.79 15.60 0 -3 -6 143.99 27.80 0 -3 -6 104.69 15.40 0 -3 -6 97.59 14.80 0 -3 6 67.39 20.40 0 -3 -6 89.79 17.30 0 -3 -6 84.69 15.30 0 3 7 4.10 6.30 0 3 -7 17.80 12.30 0 3 -7 -3.70 9.10 0 3 -7 -4.90 9.60 0 3 -7 -19.30 22.10 0 3 7 4.70 12.60 0 3 -7 6.10 11.40 0 3 -7 -22.40 12.30 0 3 7 22.50 12.80 0 3 -7 10.80 9.30 0 -3 7 9.50 9.00 0 -3 7 8.60 15.20 0 -3 -7 17.50 9.10 0 -3 -7 14.50 8.60 0 -3 -7 -2.10 13.90 0 -3 -7 11.20 11.20 0 -3 -7 17.10 10.70 0 -3 -7 20.70 8.90 0 3 -8 -4.50 10.50 0 3 -8 11.80 8.90 0 3 -8 11.20 13.70 0 3 8 9.10 7.90 0 3 -8 14.60 11.60 0 3 8 -16.00 12.60 0 3 8 6.90 9.70 0 -3 8 16.40 16.20 0 -3 -8 14.90 17.70 0 -3 8 7.80 7.40 0 -3 -8 26.60 13.90 0 -3 -8 2.50 9.30 0 -3 -8 10.70 9.50 0 -3 -8 9.00 12.40 0 3 -9 -18.30 11.10 0 3 9 5.80 6.40 0 3 -9 4.40 8.40 0 -3 -9 -1.20 6.00 0 -3 -9 4.60 8.20 0 -3 9 7.60 7.00 0 -3 -9 -26.70 13.00 0 4 0 1991.70 53.99 0 4 0 2028.20 57.69 0 -4 0 2007.70 53.49 0 -4 0 2068.49 53.89 0 4 -1 123.19 8.10 0 4 -1 118.29 8.20 0 4 1 116.19 9.00 0 4 -1 120.09 8.10 0 -4 1 102.19 7.40 0 -4 1 110.19 7.40 0 -4 -1 118.99 6.50 0 -4 -1 125.49 6.50 0 4 2 65.39 5.30 0 4 -2 66.49 7.80 0 4 -2 54.09 6.90 0 -4 2 59.99 7.50 0 -4 -2 64.89 6.10 0 -4 -2 57.49 6.70 0 -4 2 70.79 7.70 0 -4 2 61.89 6.90 0 4 3 166.78 7.20 0 4 -3 164.68 14.10 0 4 -3 191.08 13.00 0 4 -3 177.98 14.00 0 4 3 170.08 11.00 0 -4 3 160.48 13.20 0 -4 3 165.78 13.40 0 -4 -3 170.08 12.10 0 -4 -3 185.28 11.70 0 -4 -3 180.68 13.90 0 4 -4 502.95 26.50 0 4 -4 527.65 29.10 0 4 4 514.55 23.40 0 4 -4 465.05 28.70 0 -4 -4 521.15 29.00 0 -4 -4 536.45 25.30 0 -4 -4 483.25 26.00 0 -4 4 532.75 29.00 0 -4 4 481.85 26.30 0 -4 -4 462.85 25.40 0 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147.09 23.60 0 10 -6 116.09 22.30 0 10 6 93.79 15.10 0 -10 -6 97.19 16.90 0 -10 -6 122.99 25.40 0 -10 -6 82.49 17.50 0 -10 6 101.29 23.00 0 -10 6 33.30 22.00 0 -10 6 115.49 21.10 0 -10 6 110.39 22.60 0 -10 -6 80.79 15.90 0 -10 6 114.09 19.00 0 -10 6 93.99 17.10 0 -10 6 82.79 22.80 0 10 7 95.69 17.20 0 10 7 136.99 24.70 0 10 -7 181.88 31.20 0 10 7 119.39 19.80 0 10 7 156.18 15.20 0 -10 -7 145.29 19.60 0 -10 7 115.19 25.10 0 -10 7 127.89 23.30 0 -10 -7 112.79 36.40 0 -10 -7 166.58 28.60 0 -10 7 147.49 22.40 0 -10 -7 132.79 22.70 0 10 8 1.80 8.10 0 10 -8 16.90 9.60 0 10 8 17.00 11.40 0 10 8 7.50 9.20 0 -10 -8 7.90 8.10 0 -10 -8 10.80 7.20 0 -10 8 7.60 5.90 0 -10 8 10.40 12.50 0 -10 -8 22.10 9.70 0 11 0 -2.30 3.10 0 -11 0 -3.20 3.20 0 -11 0 3.40 3.60 0 -11 0 3.30 5.60 0 11 1 167.18 18.00 0 11 -1 159.58 16.10 0 11 -1 154.18 17.50 0 -11 1 152.78 13.20 0 -11 -1 163.98 12.20 0 -11 1 154.48 13.50 0 -11 1 151.38 14.10 0 -11 -1 149.69 11.70 0 -11 1 136.99 14.70 0 -11 -1 152.18 13.20 0 11 -2 269.87 21.70 0 11 -2 298.87 24.60 0 11 -2 256.17 23.50 0 11 -2 254.77 20.40 0 11 2 295.27 32.20 0 11 2 262.87 24.30 0 -11 -2 308.67 29.50 0 -11 2 240.68 20.60 0 -11 -2 279.07 16.80 0 -11 -2 283.67 17.50 0 -11 2 291.17 20.70 0 -11 2 294.47 21.60 0 -11 -2 288.97 19.50 0 -11 2 276.37 19.60 0 11 -3 87.49 13.20 0 11 -3 66.89 13.10 0 11 3 66.29 12.00 0 11 3 71.99 14.90 0 11 -3 68.89 14.70 0 11 3 87.99 22.30 0 11 -3 54.19 13.20 0 11 3 81.89 19.90 0 -11 -3 74.69 10.20 0 -11 3 71.69 13.60 0 -11 3 62.99 13.00 0 -11 3 53.39 11.40 0 -11 -3 66.99 10.20 0 -11 -3 75.49 11.90 0 -11 3 66.09 13.40 0 -11 -3 45.70 11.80 0 -11 3 45.90 15.50 0 11 -4 240.98 25.90 0 11 4 173.68 24.10 0 11 4 222.88 19.50 0 11 4 239.58 31.90 0 11 4 245.58 27.20 0 11 -4 208.48 34.90 0 11 -4 215.88 22.20 0 11 -4 208.68 24.70 0 -11 4 240.98 22.60 0 -11 4 205.18 35.00 0 -11 4 232.88 22.10 0 -11 -4 220.18 22.40 0 -11 -4 222.78 18.90 0 -11 4 217.88 23.20 0 -11 4 227.98 21.80 0 -11 -4 234.18 19.10 0 -11 -4 199.68 20.30 0 -11 4 246.88 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480.85 42.30 0 -12 3 521.95 31.50 0 -12 -3 483.85 27.30 0 -12 -3 529.75 31.80 0 12 -4 6.30 9.70 0 12 4 -1.10 8.00 0 12 4 23.70 11.80 0 12 -4 21.60 8.80 0 12 4 16.80 13.60 0 12 4 -7.50 9.80 0 -12 4 3.90 5.80 0 -12 -4 11.60 8.20 0 -12 4 11.90 7.80 0 -12 -4 11.10 6.60 0 -12 -4 14.40 8.50 0 -12 4 17.50 9.50 0 -12 4 15.20 12.50 0 -12 4 -13.10 12.60 0 -12 -4 16.10 7.40 0 12 -5 83.19 18.20 0 12 5 134.49 25.80 0 12 5 134.99 22.80 0 12 -5 126.49 20.70 0 12 5 98.59 20.80 0 12 -5 76.19 20.80 0 12 5 95.69 14.00 0 -12 -5 73.99 13.80 0 -12 5 75.49 19.20 0 -12 5 50.59 17.90 0 -12 -5 96.69 17.10 0 -12 -5 70.19 16.30 0 -12 5 100.69 20.50 0 -12 5 114.79 20.10 0 -12 5 126.49 19.50 0 -12 -5 126.99 24.80 0 -12 -5 32.20 25.00 0 -12 5 81.09 22.20 0 12 -6 -13.80 17.60 0 12 6 -0.30 8.00 0 12 6 13.40 14.20 0 12 6 -3.90 8.70 0 -12 -6 5.40 7.00 0 -12 6 12.20 11.20 0 -12 6 -23.80 10.40 0 -12 -6 8.80 7.20 0 -12 -6 0.90 12.70 0 -12 6 1.30 9.80 0 -12 -6 -10.20 12.20 0 -12 6 6.60 10.10 0 -12 6 -3.40 9.70 0 -12 -6 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9.10 0 -14 5 27.80 24.90 0 -14 -5 13.20 8.80 0 -14 -5 17.60 8.40 0 14 6 115.89 26.40 0 14 6 112.79 18.60 0 -14 -6 156.38 28.50 0 -14 -6 110.29 17.10 0 -14 -6 106.49 16.60 0 -14 6 137.19 26.00 0 -14 6 128.29 19.30 0 14 7 -3.00 8.50 0 14 -7 22.70 7.90 0 14 7 19.10 8.90 0 14 7 1.80 5.80 0 -14 -7 5.90 9.20 0 -14 7 23.60 7.90 0 -14 7 -13.30 7.40 0 -14 -7 14.00 8.40 0 -14 -7 10.80 8.60 0 -14 7 2.50 8.80 0 15 0 -5.90 15.50 0 15 0 -5.60 6.90 0 15 0 4.50 7.30 0 15 0 6.00 15.60 0 -15 0 4.90 5.70 0 -15 0 6.10 5.80 0 -15 0 -3.00 4.40 0 -15 0 -1.60 4.50 0 15 -1 13.80 8.90 0 15 1 11.90 7.40 0 15 1 8.80 11.90 0 15 -1 -4.80 9.50 0 -15 1 14.80 8.10 0 -15 1 13.70 7.80 0 -15 -1 17.00 6.60 0 -15 -1 22.10 7.60 0 -15 1 -5.90 17.50 0 -15 1 23.10 8.00 0 -15 -1 6.00 7.10 0 -15 -1 19.40 9.00 0 -15 1 6.50 6.80 0 15 2 15.40 13.70 0 15 -2 17.20 11.50 0 15 2 16.50 8.40 0 15 -2 4.80 9.00 0 15 -2 8.40 8.00 0 15 2 -30.90 35.30 0 -15 -2 9.40 7.50 0 -15 2 15.80 7.80 0 -15 2 12.10 6.60 0 -15 -2 8.40 7.60 0 -15 -2 16.10 6.60 0 -15 -2 30.10 9.70 0 -15 2 17.40 8.30 0 -15 2 10.20 6.40 0 -15 2 9.10 20.10 0 15 -3 230.18 26.60 0 15 3 258.57 27.70 0 15 -3 254.77 29.70 0 15 3 276.57 35.10 0 15 -3 262.97 24.60 0 15 3 239.78 27.90 0 -15 -3 265.37 21.20 0 -15 3 235.48 24.10 0 -15 3 274.47 26.60 0 -15 3 268.57 40.80 0 -15 -3 232.98 21.30 0 -15 3 293.07 26.50 0 -15 3 216.08 33.80 0 -15 3 256.87 27.30 0 -15 -3 278.37 25.90 0 15 -4 32.70 13.30 0 15 4 44.40 15.70 0 15 -4 15.50 12.30 0 15 4 30.10 10.30 0 15 4 37.40 17.10 0 -15 -4 31.00 11.60 0 -15 -4 34.40 19.60 0 -15 4 26.50 9.60 0 -15 4 18.50 13.60 0 -15 4 9.60 15.50 0 -15 -4 18.30 9.00 0 -15 4 49.70 15.80 0 -15 4 28.30 10.60 0 -15 -4 18.50 10.10 0 15 5 87.79 24.80 0 15 5 53.59 15.70 0 15 5 61.39 15.70 0 -15 5 108.79 18.90 0 -15 5 45.00 13.40 0 -15 -5 63.29 19.50 0 -15 -5 54.09 12.20 0 -15 -5 87.49 14.20 0 -15 5 90.79 22.50 0 -15 5 55.39 21.40 0 -15 5 64.99 18.10 0 15 6 0.50 7.40 0 15 6 7.10 7.00 0 15 6 1.90 6.90 0 -15 -6 -11.70 8.70 0 -15 -6 -5.90 6.10 0 -15 6 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21.20 12.50 -8 -7 5 70.29 22.60 8 -7 -5 48.90 13.00 -8 7 4 58.39 16.20 8 7 -4 47.80 13.20 8 7 -4 52.99 15.80 -8 7 4 57.39 16.50 -8 7 4 46.80 12.30 8 7 -4 35.40 13.90 8 -7 -4 31.80 11.90 8 -7 -4 57.39 19.90 8 -7 -4 25.60 12.00 8 -7 -4 30.40 10.10 -8 -7 4 38.90 10.40 -8 -7 4 56.99 21.10 -8 -7 4 54.29 12.50 8 -7 -4 28.10 16.90 8 -7 -4 49.30 17.40 -8 -7 4 52.89 12.80 8 -7 -4 58.49 13.60 -8 7 3 128.89 18.70 8 7 -3 110.59 16.80 8 7 -3 105.19 16.80 -8 7 3 157.18 26.20 -8 7 3 127.49 24.10 -8 7 3 96.19 15.90 -8 7 3 89.59 17.70 -8 7 3 107.79 17.10 8 7 -3 131.69 19.30 -8 -7 3 116.89 15.60 8 -7 -3 120.19 22.90 8 -7 -3 86.89 16.80 8 -7 -3 93.69 21.60 8 -7 -3 106.09 17.30 -8 -7 3 122.59 15.10 -8 -7 3 83.69 21.20 8 -7 -3 103.29 17.20 -8 -7 3 101.79 25.70 8 -7 -3 116.09 24.00 -8 -7 3 97.99 14.30 8 -7 -3 90.99 20.00 -8 7 2 325.67 28.70 -8 7 2 309.57 29.70 -8 7 2 380.86 29.80 8 7 -2 352.76 28.00 8 7 -2 312.07 23.10 8 7 -2 364.06 31.50 -8 7 2 392.26 24.00 -8 7 2 323.07 32.60 8 7 -2 309.87 26.70 -8 7 2 320.37 22.70 8 -7 -2 329.97 35.60 8 -7 -2 336.27 31.70 8 -7 -2 294.17 27.60 8 -7 -2 309.17 35.20 -8 -7 2 315.17 22.70 8 -7 -2 280.87 24.00 -8 -7 2 264.47 23.80 8 -7 -2 371.96 24.90 -8 -7 2 305.87 21.60 8 -7 -2 317.87 31.30 8 -7 -2 311.37 24.10 -8 7 1 47.50 13.10 8 7 -1 57.39 19.90 -8 7 1 62.69 16.60 -8 7 1 34.20 10.70 8 7 -1 54.39 13.20 -8 7 1 58.99 16.80 8 7 -1 48.10 11.60 -8 7 1 45.60 9.40 -8 7 1 47.40 11.30 -8 -7 1 45.10 8.30 -8 -7 1 53.69 10.60 8 -7 -1 53.49 12.60 8 -7 -1 37.10 9.90 8 -7 -1 73.39 15.90 8 -7 -1 58.69 12.90 -8 -7 1 49.50 8.30 -8 -7 1 51.49 11.10 8 -7 -1 47.30 13.50 8 -7 -1 57.19 14.20 8 -7 -1 58.19 12.40 8 -7 -1 57.79 17.30 -8 7 0 350.16 27.30 -8 7 0 409.36 24.80 -8 7 0 345.17 30.20 -8 7 0 346.07 29.10 -8 7 0 376.66 24.60 8 7 0 376.06 32.10 8 7 0 419.56 33.50 8 7 0 406.56 27.30 8 7 0 432.36 30.50 -8 7 0 386.06 35.30 -8 7 0 379.16 32.20 -8 -7 0 381.26 21.80 8 -7 0 299.57 26.80 8 -7 0 320.47 32.60 -8 -7 0 389.86 20.50 8 -7 0 391.86 39.80 8 -7 0 392.46 34.60 8 -7 0 331.57 27.40 -8 -7 0 369.66 18.80 8 -7 0 364.96 28.10 8 -7 0 387.56 30.00 -8 7 -1 -2.50 9.60 -8 7 -1 3.70 6.00 -8 7 -1 -0.50 6.00 8 7 1 -13.70 10.80 -8 7 -1 1.70 10.90 -8 7 -1 17.00 11.50 8 7 1 2.70 7.00 8 7 1 4.50 10.30 -8 7 -1 2.20 5.10 8 7 1 10.40 9.00 8 7 1 18.50 20.50 -8 7 -1 -0.50 5.40 8 7 1 -10.50 6.20 8 -7 1 7.60 7.90 8 -7 1 -4.70 9.20 -8 -7 -1 1.70 4.00 -8 -7 -1 1.10 3.60 -8 -7 -1 14.70 4.70 8 -7 1 14.80 12.40 8 -7 1 -21.30 13.50 8 -7 1 4.00 6.40 8 7 2 90.69 20.30 -8 7 -2 110.79 16.40 -8 7 -2 90.09 18.70 8 7 2 77.99 16.80 -8 7 -2 83.69 13.70 8 7 2 106.59 30.80 8 7 2 52.19 32.10 -8 7 -2 81.49 16.60 -8 7 -2 93.79 15.50 8 -7 2 107.09 20.60 -8 -7 -2 116.09 13.10 8 -7 2 81.69 15.50 8 -7 2 118.69 28.70 8 -7 2 58.69 18.10 -8 -7 -2 103.49 12.90 -8 7 -3 -0.30 7.10 -8 7 -3 0.80 8.70 -8 7 -3 4.10 6.60 8 7 3 8.10 7.80 8 7 3 10.60 9.20 -8 7 -3 -22.40 9.10 -8 7 -3 -2.30 9.80 8 7 3 -5.90 9.80 -8 7 -3 0.90 8.90 8 7 3 11.40 10.50 8 7 3 -1.40 13.00 -8 7 -3 27.20 9.70 -8 -7 -3 1.40 9.30 8 -7 3 7.00 8.90 -8 -7 -3 5.30 4.60 8 -7 3 12.50 14.20 8 -7 3 6.40 8.60 8 -7 3 22.30 14.10 8 -7 3 -8.20 7.90 -8 -7 -3 -9.30 5.10 -8 7 -4 36.40 10.70 8 7 4 40.10 15.40 8 7 4 36.80 13.60 8 7 4 32.70 21.50 -8 7 -4 28.40 9.00 8 7 4 16.20 19.30 -8 7 -4 -10.80 15.90 -8 7 -4 39.40 12.60 -8 7 -4 41.20 14.90 8 7 4 61.39 18.80 -8 7 -4 18.10 12.00 8 -7 4 26.20 11.30 8 -7 4 48.20 17.80 -8 -7 -4 36.60 9.70 8 -7 4 20.40 16.80 -8 -7 -4 30.70 10.20 -8 7 -5 28.50 11.80 8 7 5 36.00 13.00 8 7 5 40.40 11.80 -8 7 -5 53.49 17.60 8 7 5 26.80 14.40 -8 7 -5 14.10 9.00 -8 7 -5 24.60 11.20 -8 7 -5 -3.20 10.70 8 7 5 23.50 12.50 -8 7 -5 20.60 10.20 -8 -7 -5 21.20 12.20 8 -7 5 27.40 17.20 -8 -7 -5 37.20 18.20 8 -7 5 39.90 12.10 -8 -7 -5 34.30 8.90 8 -7 5 -7.10 17.10 -8 7 -6 64.09 12.30 -8 7 -6 58.99 12.50 8 7 6 28.40 10.20 -8 7 -6 63.09 15.70 8 7 6 41.50 14.30 8 7 6 42.50 12.00 -8 7 -6 40.40 11.00 8 7 6 47.50 10.90 -8 -7 -6 58.09 11.60 -8 -7 -6 53.69 13.50 -8 -7 -6 42.50 9.80 8 -7 6 60.29 13.60 8 7 7 42.90 10.70 8 -7 7 24.60 7.90 -8 -7 -7 29.70 9.50 -8 -7 -7 31.50 7.70 8 8 -8 -2.80 5.30 -8 8 8 -1.60 4.10 -8 -8 8 -2.60 5.50 8 -8 -8 -3.10 6.50 -8 -8 8 -1.90 6.90 8 8 -7 -2.10 7.20 -8 8 7 0.40 5.60 8 8 -7 16.20 14.70 -8 -8 7 -11.70 10.30 -8 -8 7 -0.20 7.20 -8 -8 7 1.40 8.30 -8 -8 7 -5.60 10.10 8 -8 -7 -1.80 10.80 8 -8 -7 -4.90 15.40 8 -8 -7 -2.70 8.70 8 -8 -7 -3.80 11.20 8 8 -6 92.49 20.70 8 8 -6 58.89 15.10 8 8 -6 58.99 13.80 -8 8 6 72.59 17.30 -8 8 6 58.19 16.10 -8 -8 6 55.19 13.30 8 -8 -6 47.10 17.70 -8 -8 6 80.69 23.40 8 -8 -6 75.39 14.40 8 -8 -6 70.69 16.10 -8 -8 6 52.89 16.30 8 -8 -6 80.89 18.20 8 -8 -6 65.59 17.10 -8 -8 6 40.70 16.40 8 -8 -6 49.80 14.30 8 8 -5 130.39 20.30 8 8 -5 113.99 21.60 8 8 -5 140.19 20.30 -8 8 5 146.99 26.60 -8 8 5 127.09 20.30 8 -8 -5 126.29 21.20 8 -8 -5 166.68 22.50 8 -8 -5 148.59 25.80 -8 -8 5 144.59 20.90 -8 -8 5 164.98 33.40 8 -8 -5 132.49 20.50 -8 -8 5 143.09 18.50 -8 -8 5 137.19 19.50 -8 -8 5 178.18 21.10 8 -8 -5 177.38 27.60 -8 8 4 64.59 16.70 8 8 -4 52.79 12.90 -8 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14.80 10 -4 3 84.49 18.80 -10 -4 -3 50.29 13.70 -10 -4 -3 63.49 14.10 10 -4 3 65.99 14.80 10 -4 3 47.60 16.20 10 4 4 115.69 20.40 -10 4 -4 150.88 28.70 -10 4 -4 127.49 17.50 10 4 4 130.29 20.80 -10 4 -4 132.49 17.80 10 4 4 130.49 34.10 -10 4 -4 120.29 22.30 -10 4 -4 129.59 23.90 -10 4 -4 124.69 18.50 10 4 4 130.39 19.20 -10 -4 -4 107.49 16.70 10 -4 4 130.19 18.70 -10 -4 -4 130.99 15.10 10 -4 4 96.29 19.30 -10 -4 -4 94.19 22.50 10 4 5 2.70 7.60 -10 4 -5 8.90 8.80 10 4 5 -0.90 10.30 -10 4 -5 1.80 9.50 -10 4 -5 2.10 6.50 10 4 5 4.70 6.90 10 4 5 -6.00 6.80 -10 4 -5 6.00 7.40 -10 4 -5 0.90 11.50 -10 -4 -5 -49.20 28.30 -10 -4 -5 2.10 5.80 -10 -4 -5 14.20 11.40 10 -4 5 -10.00 5.80 10 -4 5 -15.50 8.70 10 4 6 4.50 6.80 -10 4 -6 2.90 7.90 10 4 6 3.40 4.80 10 4 6 -1.60 5.80 -10 4 -6 10.10 5.60 -10 4 -6 3.20 8.20 10 -4 6 1.20 5.70 -10 -4 -6 -9.40 10.90 -10 -4 -6 5.10 7.50 10 -4 6 -6.40 10.10 -10 5 7 36.20 10.00 -10 5 7 30.70 12.20 10 -5 -7 73.09 15.40 -10 -5 7 21.80 9.30 -10 -5 7 24.90 12.60 10 -5 -7 5.50 12.00 -10 -5 7 28.10 9.50 10 5 -6 72.29 22.20 -10 5 6 123.29 23.30 10 5 -6 102.09 19.20 -10 5 6 118.99 19.20 -10 -5 6 148.89 20.60 10 -5 -6 122.79 23.00 -10 -5 6 144.09 18.80 -10 -5 6 137.49 27.10 -10 -5 6 117.99 23.00 10 5 -5 31.70 11.70 -10 5 5 21.60 11.90 -10 5 5 16.70 10.70 -10 5 5 41.50 13.20 10 5 -5 33.90 15.10 -10 5 5 -4.70 19.80 10 5 -5 28.90 13.40 10 -5 -5 37.50 14.30 10 -5 -5 26.40 16.50 -10 -5 5 33.50 18.40 10 -5 -5 35.70 16.40 -10 -5 5 33.40 13.30 -10 -5 5 14.20 9.70 -10 -5 5 43.30 12.50 -10 -5 5 26.30 10.20 -10 5 4 57.49 17.40 -10 5 4 41.80 13.80 10 5 -4 48.20 15.00 -10 5 4 48.60 17.70 -10 5 4 52.49 13.00 -10 5 4 24.90 20.70 10 5 -4 45.20 15.60 -10 5 4 39.00 12.10 10 5 -4 70.29 15.20 -10 5 4 45.60 11.00 -10 -5 4 45.60 12.00 -10 -5 4 43.10 10.80 -10 -5 4 29.50 12.80 10 -5 -4 26.40 16.10 -10 -5 4 57.09 13.00 10 -5 -4 42.40 16.80 10 -5 -4 68.79 17.20 -10 -5 4 57.99 19.40 -10 5 3 5.70 7.60 -10 5 3 8.40 9.90 -10 5 3 38.00 13.60 10 5 -3 10.80 7.00 -10 5 3 5.40 10.70 10 5 -3 6.30 10.70 -10 5 3 12.20 7.90 10 5 -3 9.60 8.70 -10 5 3 -1.30 11.30 10 5 -3 6.30 10.70 -10 -5 3 13.80 7.50 10 -5 -3 14.00 10.90 -10 -5 3 12.10 7.70 10 -5 -3 18.00 14.10 -10 -5 3 9.30 7.00 10 -5 -3 11.70 7.60 -10 -5 3 -9.60 12.90 -10 5 2 519.85 38.10 -10 5 2 488.55 42.40 -10 5 2 466.35 29.40 -10 5 2 498.05 37.90 10 5 -2 494.85 40.50 10 5 -2 466.25 33.40 -10 5 2 504.35 36.50 10 5 -2 517.75 35.20 -10 5 2 480.55 30.70 -10 5 2 401.86 36.00 -10 -5 2 440.86 45.40 10 -5 -2 499.05 34.80 -10 -5 2 497.05 30.40 10 -5 -2 467.85 35.60 -10 -5 2 511.15 33.00 -10 -5 2 435.66 45.50 10 -5 -2 463.95 35.50 -10 -5 2 478.85 28.60 -10 -5 2 532.75 31.80 10 5 -1 376.46 32.90 -10 5 1 269.17 29.90 -10 5 1 357.86 25.30 -10 5 1 352.96 25.50 -10 5 1 358.06 32.60 10 5 -1 309.17 26.70 -10 5 1 367.56 31.40 -10 5 1 317.87 35.40 10 5 -1 322.77 22.70 -10 5 1 244.28 29.40 10 5 -1 388.46 34.70 -10 -5 1 307.97 24.10 -10 -5 1 329.47 56.09 -10 -5 1 352.96 21.90 -10 -5 1 338.57 26.30 -10 -5 1 318.77 23.30 10 -5 -1 353.36 39.20 10 -5 -1 332.87 28.90 10 -5 -1 306.77 29.20 10 5 0 146.69 15.60 -10 5 0 198.68 25.10 -10 5 0 207.68 24.60 -10 5 0 206.88 19.50 -10 5 0 210.18 26.60 10 5 0 192.58 22.40 -10 5 0 192.68 29.20 10 5 0 182.78 25.50 -10 5 0 155.98 26.30 10 5 0 190.28 26.50 -10 5 0 208.58 19.10 -10 -5 0 174.28 17.90 10 -5 0 147.39 22.40 10 -5 0 190.28 21.10 10 -5 0 191.18 24.40 10 -5 0 196.18 25.30 -10 -5 0 197.68 19.50 -10 -5 0 219.48 21.20 -10 -5 0 208.68 17.00 -10 5 -1 55.29 14.10 -10 5 -1 34.80 12.50 10 5 1 52.69 17.50 10 5 1 50.39 13.70 -10 5 -1 47.30 14.30 -10 5 -1 64.19 18.30 -10 5 -1 47.70 13.30 10 5 1 32.00 17.40 -10 5 -1 48.50 10.80 10 5 1 56.49 16.00 -10 5 -1 33.50 13.00 -10 -5 -1 55.79 9.60 -10 -5 -1 45.30 9.70 10 -5 1 61.59 13.90 10 -5 1 34.30 11.80 -10 -5 -1 49.70 10.10 10 -5 1 46.90 19.20 -10 -5 -1 43.70 10.70 10 -5 1 67.39 15.00 -10 5 -2 -3.70 7.40 -10 5 -2 5.90 10.00 10 5 2 -0.60 9.50 -10 5 -2 6.30 6.50 -10 5 -2 -0.90 5.60 10 5 2 -22.00 14.70 -10 5 -2 -4.90 5.90 10 5 2 -3.10 6.60 10 5 2 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17.80 10 -6 -2 74.39 16.80 -10 -6 2 98.19 15.50 -10 -6 2 114.89 24.10 -10 -6 2 81.59 13.10 10 -6 -2 77.89 15.70 -10 -6 2 43.90 18.30 10 6 -1 78.89 18.70 -10 6 1 90.69 14.40 -10 6 1 100.99 20.10 10 6 -1 94.69 17.70 -10 6 1 81.79 18.80 -10 6 1 59.49 15.40 -10 6 1 88.29 21.10 -10 6 1 81.19 14.80 -10 6 1 87.39 14.10 10 -6 -1 59.79 18.30 -10 -6 1 116.59 15.70 10 -6 -1 80.39 16.30 -10 -6 1 68.19 13.10 -10 -6 1 110.29 13.10 10 -6 -1 105.79 18.50 -10 -6 1 71.19 12.20 10 -6 -1 102.19 16.80 -10 6 0 43.60 15.90 -10 6 0 31.90 12.60 -10 6 0 41.80 11.10 -10 6 0 32.10 10.70 -10 6 0 41.70 12.50 -10 6 0 37.50 13.50 10 6 0 14.00 9.20 10 6 0 29.20 13.80 10 6 0 -1.20 19.30 -10 6 0 30.30 13.30 10 6 0 31.60 15.60 10 -6 0 0.90 14.20 10 -6 0 37.40 12.50 -10 -6 0 28.30 8.00 -10 -6 0 32.30 9.50 -10 -6 0 39.70 10.10 10 -6 0 25.00 16.90 -10 -6 0 19.30 8.70 10 -6 0 36.70 13.20 10 -6 0 21.40 11.50 -10 6 -1 94.99 20.20 -10 6 -1 125.19 18.70 10 6 1 136.89 18.70 10 6 1 140.79 22.60 -10 6 -1 105.99 19.10 10 6 1 111.59 22.30 -10 6 -1 105.09 21.10 -10 6 -1 119.09 17.50 -10 6 -1 137.59 19.70 -10 6 -1 127.09 24.40 -10 -6 -1 121.29 13.40 10 -6 1 129.29 22.20 -10 -6 -1 134.29 17.30 -10 -6 -1 133.89 17.00 10 -6 1 110.89 20.70 10 -6 1 120.49 17.20 10 -6 1 130.69 24.30 10 -6 1 110.79 22.00 10 -6 1 73.19 20.10 -10 -6 -1 121.89 17.00 -10 6 -2 57.99 13.10 -10 6 -2 83.49 16.60 10 6 2 90.19 27.40 10 6 2 32.40 19.80 10 6 2 88.29 17.50 10 6 2 71.19 17.20 10 6 2 127.49 26.40 -10 6 -2 91.09 15.70 -10 6 -2 73.19 20.70 -10 6 -2 97.29 29.00 -10 -6 -2 57.39 12.20 10 -6 2 103.59 24.40 10 -6 2 104.29 18.40 10 -6 2 55.79 19.80 -10 -6 -2 92.79 12.60 10 -6 2 98.89 18.80 -10 6 -3 287.77 26.70 10 6 3 260.97 31.20 10 6 3 281.17 31.80 -10 6 -3 337.87 40.70 -10 6 -3 300.07 25.30 10 6 3 266.17 35.30 -10 6 -3 246.38 35.40 -10 6 -3 305.47 32.70 -10 6 -3 279.17 25.30 10 6 3 281.57 29.40 -10 6 -3 267.17 32.80 10 -6 3 324.27 34.70 -10 -6 -3 310.97 21.80 -10 -6 -3 254.37 24.90 10 -6 3 316.37 27.30 10 -6 3 276.77 35.00 -10 -6 -3 313.37 24.00 10 6 4 -5.30 6.90 -10 6 -4 5.20 7.80 10 6 4 3.20 8.00 -10 6 -4 0.60 6.40 10 6 4 6.30 9.50 -10 6 -4 7.10 13.40 -10 6 -4 -0.50 8.80 10 6 4 -10.10 9.40 -10 6 -4 8.40 10.90 -10 6 -4 -8.60 8.50 -10 -6 -4 -0.60 7.20 -10 -6 -4 2.40 5.90 10 -6 4 -12.40 13.50 10 -6 4 2.60 5.80 10 6 5 2.80 9.70 10 6 5 39.10 11.00 10 6 5 19.00 8.70 -10 6 -5 31.20 9.90 -10 6 -5 16.10 10.00 -10 6 -5 14.90 8.80 -10 6 -5 15.90 9.00 10 6 5 30.40 11.00 -10 6 -5 37.40 13.10 -10 -6 -5 27.60 12.10 -10 -6 -5 24.20 8.20 10 -6 5 35.70 10.20 -10 -6 -5 12.30 8.00 10 -6 5 4.00 10.70 -10 6 -6 10.40 7.80 10 6 6 31.90 11.00 -10 6 -6 24.70 8.10 10 6 6 12.30 5.80 10 6 6 6.50 5.10 -10 6 -6 37.10 21.30 -10 -6 -6 15.10 6.90 10 -6 6 20.50 7.00 -10 -6 -6 26.30 8.90 10 7 -8 6.70 5.20 -10 7 8 0.70 3.00 10 -7 -8 -2.30 6.40 10 -7 -8 5.20 6.40 -10 -7 8 -2.40 5.40 -10 7 7 32.40 14.60 -10 7 7 7.00 9.40 10 7 -7 13.00 8.60 -10 -7 7 1.40 11.60 -10 -7 7 -2.70 13.10 -10 -7 7 31.40 11.80 -10 -7 7 22.60 8.90 10 -7 -7 17.70 9.30 -10 7 6 21.50 13.00 -10 7 6 13.80 8.50 10 7 -6 21.60 9.50 10 7 -6 14.90 10.80 -10 -7 6 14.60 9.40 10 -7 -6 9.70 13.70 -10 -7 6 22.10 9.60 -10 -7 6 -1.90 10.90 10 -7 -6 21.40 9.30 -10 -7 6 12.50 9.30 -10 7 5 34.70 11.80 10 7 -5 30.80 10.40 10 7 -5 14.80 8.90 10 7 -5 21.80 12.80 -10 7 5 6.00 9.80 -10 -7 5 24.40 9.40 -10 -7 5 43.90 14.90 10 -7 -5 25.30 13.50 -10 -7 5 18.60 9.90 10 -7 -5 6.80 13.80 -10 -7 5 37.20 11.90 -10 -7 5 20.60 12.90 -10 -7 5 24.40 15.50 10 -7 -5 -7.60 16.00 10 -7 -5 18.90 17.30 -10 7 4 3.20 12.20 -10 7 4 0.50 9.10 -10 7 4 12.90 11.70 10 7 -4 16.50 12.20 10 7 -4 25.00 10.60 -10 7 4 28.30 11.50 10 7 -4 17.20 8.60 10 -7 -4 -5.10 13.50 -10 -7 4 10.30 8.70 10 -7 -4 4.70 10.30 -10 -7 4 8.20 8.50 -10 -7 4 6.60 6.20 -10 -7 4 25.70 16.80 -10 -7 4 21.40 13.30 10 -7 -4 -11.90 11.80 10 -7 -4 -10.60 13.70 10 7 -3 37.20 12.70 -10 7 3 54.99 16.60 10 7 -3 30.00 11.10 10 7 -3 37.80 12.20 -10 7 3 57.59 14.40 -10 7 3 70.09 19.10 -10 7 3 38.60 13.50 10 -7 -3 53.69 16.20 10 -7 -3 55.69 19.00 -10 -7 3 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20.40 8.60 11 -6 -2 30.20 17.10 11 -6 -2 15.90 17.90 11 -6 -2 1.70 12.70 11 -6 -2 27.00 11.50 -11 -6 2 15.50 8.10 -11 -6 2 20.60 7.80 11 6 -1 93.79 19.30 -11 6 1 78.39 17.60 -11 6 1 79.19 19.90 -11 6 1 54.69 11.20 -11 6 1 68.39 20.00 -11 6 1 71.19 14.50 11 6 -1 90.49 20.30 11 6 -1 58.99 16.90 -11 -6 1 120.49 18.80 11 -6 -1 66.79 20.10 11 -6 -1 87.49 17.90 -11 -6 1 91.79 14.20 -11 -6 1 88.29 14.20 11 -6 -1 69.99 26.60 -11 -6 1 110.69 14.00 -11 -6 1 53.99 22.10 11 -6 -1 108.29 20.80 -11 6 0 5.60 7.10 -11 6 0 1.00 11.70 -11 6 0 -0.80 6.10 -11 6 0 -6.00 13.60 -11 6 0 1.10 10.00 11 6 0 -9.00 8.10 11 6 0 -6.30 16.10 -11 6 0 -1.30 5.90 11 6 0 -14.50 6.30 -11 6 0 0.20 9.60 11 -6 0 -3.30 17.10 11 -6 0 -16.20 11.40 -11 -6 0 17.80 8.50 -11 -6 0 -14.90 6.40 11 -6 0 -12.10 10.70 11 -6 0 -2.70 5.00 -11 -6 0 2.10 5.30 -11 6 -1 511.25 32.90 11 6 1 555.44 47.30 -11 6 -1 505.05 39.60 11 6 1 527.95 41.80 11 6 1 484.35 36.60 -11 6 -1 533.05 37.50 -11 6 -1 485.05 40.10 -11 6 -1 505.55 32.30 -11 6 -1 555.54 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1.30 8.30 11 6 5 3.20 8.60 11 6 5 -5.10 4.10 11 6 5 -5.50 7.00 -11 6 -5 0.50 6.80 11 6 5 2.10 6.10 -11 -6 -5 4.80 10.00 11 -6 5 -1.00 5.60 -11 -6 -5 -2.10 9.20 -11 7 7 0.80 7.80 11 7 -7 7.40 6.00 -11 7 7 5.00 4.90 -11 -7 7 -5.20 7.40 11 -7 -7 -4.10 6.30 -11 -7 7 4.00 8.60 -11 -7 7 -0.10 7.30 11 -7 -7 -3.50 8.50 11 7 -6 19.10 11.00 11 7 -6 3.00 7.60 -11 7 6 10.00 9.00 -11 7 6 7.50 6.10 11 -7 -6 -4.40 12.30 -11 -7 6 18.20 9.60 -11 -7 6 8.00 7.60 11 -7 -6 3.20 7.90 -11 -7 6 -12.60 8.50 -11 -7 6 10.40 6.50 11 7 -5 131.49 18.00 11 7 -5 115.49 19.40 -11 7 5 139.59 23.90 -11 7 5 134.59 20.10 11 -7 -5 135.09 21.70 11 -7 -5 145.49 29.60 -11 -7 5 153.88 18.40 -11 -7 5 110.39 17.90 -11 -7 5 129.99 24.60 11 7 -4 16.90 10.00 -11 7 4 18.00 11.80 -11 7 4 4.20 15.20 11 7 -4 21.00 13.00 -11 7 4 8.80 9.90 -11 7 4 11.10 9.30 -11 7 4 36.10 11.90 11 7 -4 23.20 8.80 11 -7 -4 41.70 18.40 -11 -7 4 27.90 9.90 -11 -7 4 3.10 10.30 -11 -7 4 12.00 13.00 -11 -7 4 41.90 11.80 -11 -7 4 27.60 10.10 11 -7 -4 28.80 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3.30 8.60 -11 -9 2 19.40 28.20 11 -9 -2 -10.40 14.80 11 9 -1 -36.10 23.20 -11 9 1 -4.20 13.60 -11 9 1 3.10 11.10 -11 9 1 7.80 7.70 -11 9 1 0.50 9.80 11 9 -1 6.40 14.80 -11 9 1 10.20 10.10 11 9 -1 12.70 8.10 11 9 -1 6.70 10.10 -11 -9 1 5.10 8.00 -11 -9 1 7.50 7.40 11 -9 -1 -2.60 12.20 11 -9 -1 -37.80 17.80 -11 -9 1 12.20 7.10 11 -9 -1 17.40 9.10 11 -9 -1 -1.10 17.30 -11 9 0 42.30 18.50 11 9 0 41.20 18.80 -11 9 0 31.00 10.60 11 9 0 -7.50 19.80 -11 9 0 26.80 16.00 -11 9 0 32.90 10.00 11 9 0 40.30 13.90 -11 9 0 7.80 16.40 -11 9 0 24.70 14.00 11 -9 0 15.30 27.00 11 -9 0 43.70 15.20 -11 -9 0 51.79 11.00 -11 -9 0 31.30 9.30 -11 -9 0 60.99 11.30 11 -9 0 38.10 17.80 11 -9 0 2.80 20.90 -11 9 -1 34.30 16.90 -11 9 -1 45.90 14.90 11 9 1 36.50 13.00 11 9 1 13.20 14.00 11 9 1 12.10 13.60 -11 9 -1 52.49 13.50 -11 9 -1 52.59 13.80 -11 9 -1 40.20 11.60 11 9 1 56.39 15.90 11 -9 1 52.49 19.80 11 -9 1 37.50 12.10 -11 -9 -1 53.49 11.50 -11 -9 -1 30.00 11.00 -11 9 -2 12.50 17.00 11 9 2 8.50 10.00 -11 9 -2 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-2 -5 3.70 32.00 -12 -2 -5 20.00 12.50 -12 -2 -5 22.00 8.00 -12 3 7 2.80 7.70 12 3 -7 6.80 6.20 -12 3 7 -2.50 3.80 12 -3 -7 3.00 5.70 -12 -3 7 3.80 6.80 -12 -3 7 3.00 6.80 12 3 -6 25.50 11.10 -12 3 6 24.50 10.70 12 -3 -6 19.40 9.60 -12 -3 6 13.00 8.70 12 -3 -6 -8.60 15.30 -12 -3 6 5.00 10.90 -12 -3 6 27.00 12.00 -12 -3 6 22.30 8.80 -12 3 5 27.30 10.90 -12 3 5 42.00 12.30 -12 3 5 86.29 20.30 -12 3 5 42.70 12.30 12 -3 -5 90.29 18.10 -12 -3 5 21.10 8.90 -12 -3 5 63.89 13.50 -12 -3 5 51.39 16.00 -12 -3 5 82.99 19.50 -12 3 4 4.00 8.50 -12 3 4 -7.00 12.70 12 3 -4 -9.30 11.40 -12 3 4 3.20 22.50 -12 3 4 1.30 6.50 -12 3 4 -8.60 8.70 12 3 -4 6.50 7.40 -12 3 4 16.90 10.40 -12 -3 4 8.50 7.90 12 -3 -4 -1.00 6.20 12 -3 -4 -36.60 18.30 -12 -3 4 1.80 8.10 -12 -3 4 3.90 12.40 -12 -3 4 8.20 7.20 -12 -3 4 10.80 12.00 -12 3 3 14.10 16.10 12 3 -3 90.09 16.90 12 3 -3 73.19 15.60 -12 3 3 41.40 18.00 -12 3 3 55.99 14.50 -12 3 3 71.29 17.30 12 3 -3 7.90 17.20 -12 3 3 30.30 10.70 -12 3 3 45.50 11.60 -12 3 3 48.70 11.90 -12 -3 3 45.00 11.00 -12 -3 3 54.19 12.70 -12 -3 3 55.39 16.40 -12 -3 3 24.60 10.50 -12 -3 3 38.70 15.90 12 -3 -3 67.19 16.80 12 3 -2 -28.00 12.60 12 3 -2 0.00 6.90 -12 3 2 -1.50 8.90 -12 3 2 6.90 6.60 -12 3 2 5.20 9.00 -12 3 2 4.60 11.80 -12 3 2 -6.10 8.20 12 3 -2 -1.30 8.90 -12 3 2 5.80 7.50 -12 -3 2 5.30 8.30 -12 -3 2 -0.20 9.20 -12 -3 2 20.00 7.90 -12 -3 2 4.00 6.60 12 -3 -2 5.80 8.00 -12 -3 2 -10.00 7.50 12 -3 -2 -22.00 14.70 -12 -3 2 8.00 14.80 12 3 -1 -2.60 8.30 12 3 -1 -11.60 10.90 -12 3 1 2.70 8.20 -12 3 1 0.00 9.80 -12 3 1 5.30 10.60 -12 3 1 0.40 6.50 -12 3 1 13.90 11.90 -12 3 1 1.40 7.70 12 3 -1 1.10 6.80 -12 -3 1 0.70 6.40 12 -3 -1 -5.70 5.60 -12 -3 1 2.90 6.10 12 -3 -1 14.50 13.00 -12 -3 1 -4.40 7.60 -12 -3 1 -9.50 7.00 -12 -3 1 8.90 15.80 -12 -3 1 -8.90 10.20 -12 3 0 7.30 12.80 -12 3 0 20.20 8.90 -12 3 0 13.60 9.70 -12 3 0 14.50 11.00 -12 3 0 25.50 15.80 12 3 0 21.80 7.90 12 3 0 17.80 13.20 12 3 0 19.00 13.00 12 3 0 25.70 10.10 -12 -3 0 16.20 9.90 -12 -3 0 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7.40 13.70 12 -4 -2 -23.00 15.80 -12 -4 2 -8.20 10.80 -12 -4 2 8.90 7.20 -12 -4 2 -9.40 7.90 -12 4 1 321.87 25.60 12 4 -1 344.67 21.80 12 4 -1 330.27 33.90 -12 4 1 350.86 34.40 12 4 -1 358.26 37.40 -12 4 1 335.07 35.40 -12 4 1 327.17 25.60 -12 4 1 318.77 34.80 -12 4 1 338.67 32.10 12 -4 -1 297.17 36.40 -12 -4 1 360.26 44.00 -12 -4 1 357.96 28.60 12 -4 -1 305.77 30.60 -12 -4 1 254.67 33.20 -12 -4 1 337.17 29.70 12 -4 -1 334.17 29.40 -12 -4 1 358.96 26.00 -12 4 0 15.70 11.50 -12 4 0 35.40 10.90 12 4 0 25.80 11.10 12 4 0 41.90 17.40 12 4 0 34.90 13.10 -12 4 0 51.19 15.40 -12 4 0 36.90 14.60 12 4 0 98.69 23.10 -12 -4 0 63.19 15.40 -12 -4 0 22.90 11.40 -12 -4 0 40.60 10.30 12 -4 0 38.40 11.30 -12 -4 0 59.09 20.20 12 -4 0 41.10 14.40 -12 -4 0 42.30 11.60 12 -4 0 27.70 13.70 12 -4 0 56.59 17.90 -12 4 -1 -2.60 10.50 12 4 1 -15.40 18.90 -12 4 -1 -1.10 9.50 12 4 1 -10.30 12.20 -12 4 -1 7.50 13.40 -12 4 -1 -13.70 16.20 -12 4 -1 6.50 6.30 -12 4 -1 5.50 6.50 -12 4 -1 14.20 8.50 12 4 1 -16.10 12.10 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88.79 17.10 12 -5 2 78.59 16.20 12 -5 2 17.40 15.80 -12 5 -3 23.40 9.20 12 5 3 11.90 8.60 -12 5 -3 22.00 8.90 12 5 3 6.40 8.50 -12 5 -3 11.70 11.50 12 5 3 -12.40 9.50 -12 5 -3 26.20 10.00 12 5 3 6.90 11.50 12 -5 3 15.30 7.40 -12 -5 -3 3.30 14.50 12 -5 3 11.20 9.70 -12 -5 -3 14.80 7.20 -12 5 -4 51.39 14.30 -12 5 -4 62.29 23.10 12 5 4 37.30 11.40 12 5 4 80.89 19.20 -12 5 -4 29.20 9.10 12 5 4 21.00 18.00 -12 5 -4 96.89 19.50 12 5 4 54.39 11.90 -12 5 -4 34.30 10.50 12 -5 4 72.29 14.40 -12 -5 -4 57.89 10.40 -12 -5 -4 82.49 16.60 -12 -5 -4 59.29 12.40 12 5 5 0.40 7.20 -12 5 -5 2.10 5.30 12 5 5 0.10 4.80 12 5 5 -3.00 5.80 -12 5 -5 -29.00 13.10 -12 5 -5 1.40 5.30 12 5 5 0.80 4.70 -12 -5 -5 1.90 7.80 12 -5 5 3.70 10.60 -12 -5 -5 1.40 8.70 12 -5 5 -5.70 6.20 12 -5 5 -4.80 7.60 -12 6 7 3.40 8.60 12 6 -7 -6.50 5.10 -12 6 7 -0.70 3.10 12 -6 -7 -4.20 16.30 -12 -6 7 -1.40 5.40 -12 -6 7 2.70 6.50 12 -6 -7 -12.90 5.40 -12 6 6 3.20 4.40 12 6 -6 3.50 9.40 -12 6 6 12.50 12.00 -12 -6 6 9.80 8.50 12 -6 -6 2.50 7.70 -12 -6 6 -2.70 8.40 -12 -6 6 27.80 9.60 12 -6 -6 -15.60 9.90 -12 -6 6 11.40 7.10 12 6 -5 17.10 8.70 -12 6 5 3.60 6.50 -12 6 5 21.00 11.70 12 -6 -5 -3.40 13.20 -12 -6 5 1.80 9.60 12 -6 -5 7.90 9.20 -12 -6 5 10.10 6.90 -12 -6 5 12.60 8.70 -12 -6 5 7.70 8.10 12 6 -4 2.90 7.90 12 6 -4 -4.80 10.30 -12 6 4 2.80 9.80 -12 6 4 -0.90 8.90 -12 6 4 -7.10 8.70 -12 6 4 3.10 8.70 12 -6 -4 3.80 15.10 12 -6 -4 17.50 8.30 -12 -6 4 -14.10 10.40 -12 -6 4 -5.60 10.40 -12 -6 4 -2.10 8.50 -12 -6 4 4.20 6.10 -12 -6 4 12.50 8.40 -12 6 3 120.69 22.30 12 6 -3 105.19 19.10 12 6 -3 109.99 15.30 -12 6 3 79.39 16.30 -12 6 3 101.49 22.00 -12 6 3 73.99 16.80 -12 -6 3 76.99 15.70 -12 -6 3 121.69 16.50 -12 -6 3 132.09 17.10 -12 -6 3 89.49 23.90 12 -6 -3 108.09 21.00 -12 6 2 73.59 17.10 -12 6 2 47.30 16.50 12 6 -2 50.19 18.60 -12 6 2 15.90 20.80 -12 6 2 64.19 13.50 -12 6 2 80.49 27.00 -12 6 2 59.99 24.30 12 6 -2 52.49 14.80 12 6 -2 90.69 20.20 -12 -6 2 57.69 18.30 12 -6 -2 80.39 17.00 -12 -6 2 44.30 36.30 -12 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13.70 13.00 12 -8 -5 4.50 8.40 -12 -8 5 8.40 8.80 12 8 -4 13.70 7.40 -12 8 4 5.20 7.80 12 8 -4 22.20 10.50 -12 8 4 10.10 9.70 12 -8 -4 25.20 16.40 -12 -8 4 1.20 8.50 -12 -8 4 18.70 8.50 12 -8 -4 23.80 10.50 -12 -8 4 -4.90 12.30 -12 -8 4 14.60 8.30 -12 8 3 6.90 7.40 12 8 -3 1.30 7.30 -12 8 3 9.00 18.20 -12 8 3 3.50 9.00 12 8 -3 7.70 9.80 -12 -8 3 0.90 6.10 12 -8 -3 8.30 7.70 -12 -8 3 -32.40 17.10 12 -8 -3 20.30 16.20 -12 -8 3 -7.70 5.90 -12 -8 3 -8.30 9.80 -12 -8 3 -3.20 9.90 -12 8 2 56.79 11.80 -12 8 2 38.20 20.80 -12 8 2 29.40 10.60 12 8 -2 6.90 22.30 -12 8 2 52.19 13.10 12 8 -2 35.30 11.20 12 8 -2 35.60 13.00 -12 8 2 23.10 14.00 -12 8 2 29.20 10.50 12 -8 -2 45.00 14.50 -12 -8 2 59.39 16.50 -12 -8 2 35.20 8.40 -12 -8 2 53.19 12.50 -12 -8 2 25.80 10.00 12 -8 -2 14.30 15.40 -12 8 1 -6.70 9.10 -12 8 1 7.70 8.80 12 8 -1 0.00 7.40 -12 8 1 1.10 9.60 12 8 -1 16.40 16.20 -12 8 1 7.30 14.90 -12 8 1 5.10 14.00 -12 8 1 5.40 7.80 12 8 -1 0.80 8.90 12 8 -1 -6.80 19.60 -12 -8 1 3.10 6.70 -12 -8 1 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21.30 10.30 12 -8 3 37.60 10.50 -12 8 -4 8.10 8.50 -12 8 -4 17.00 7.70 12 8 4 8.00 5.50 -12 8 -4 14.60 7.30 12 8 4 9.80 8.50 12 8 4 20.50 9.20 12 8 4 25.70 8.40 12 -8 4 24.40 7.90 -12 -8 -4 16.30 14.10 12 -8 4 8.30 12.60 -12 9 6 3.60 3.40 -12 9 6 4.60 11.40 -12 -9 6 -1.20 7.80 12 -9 -6 1.60 8.10 -12 -9 6 -0.20 7.30 -12 -9 6 0.40 5.60 12 -9 -6 5.60 6.90 12 9 -5 21.20 8.10 -12 9 5 5.20 4.80 -12 9 5 9.00 10.40 12 9 -5 26.70 11.00 12 -9 -5 20.60 14.50 12 -9 -5 14.40 9.60 -12 -9 5 10.50 8.70 -12 -9 5 16.40 12.60 -12 -9 5 15.60 6.30 -12 -9 5 3.20 10.50 -12 9 4 -5.00 9.00 -12 9 4 4.10 6.20 12 9 -4 1.40 7.90 12 9 -4 -11.30 7.70 -12 -9 4 -1.10 6.40 -12 -9 4 -1.20 5.10 -12 -9 4 -12.00 8.20 12 -9 -4 8.40 14.10 -12 -9 4 -8.10 27.10 12 -9 -4 13.40 9.10 -12 9 3 26.00 11.20 -12 9 3 42.70 14.50 -12 9 3 27.10 9.50 12 9 -3 68.09 16.40 12 9 -3 35.50 12.10 12 -9 -3 61.39 15.10 -12 -9 3 58.39 11.70 -12 -9 3 9.40 19.30 -12 -9 3 45.10 15.60 12 -9 -3 24.80 14.90 -12 -9 3 42.50 10.50 12 9 -2 4.10 9.60 -12 9 2 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41.00 11.00 -13 7 -1 26.90 12.50 -13 7 -1 32.60 12.60 -13 7 -1 40.00 10.50 -13 7 -1 35.10 9.80 13 7 1 25.00 10.50 13 7 1 12.40 12.30 13 7 1 41.40 12.20 -13 -7 -1 56.99 17.70 -13 -7 -1 57.39 10.40 13 -7 1 52.89 12.30 -13 7 -2 53.59 11.20 -13 7 -2 45.50 11.20 13 7 2 26.00 10.90 -13 7 -2 45.90 10.50 13 7 2 41.90 11.60 -13 7 -2 49.90 14.50 -13 7 -2 77.69 27.00 -13 -7 -2 15.00 10.30 -13 -7 -2 50.29 11.50 13 -7 2 47.00 11.20 -13 -7 -2 40.30 9.30 -13 7 -3 -21.10 9.10 -13 7 -3 -4.60 4.80 -13 7 -3 7.50 7.50 13 7 3 3.90 6.10 13 7 3 -0.60 4.60 13 7 3 -3.50 6.60 -13 7 -3 0.30 5.40 -13 -7 -3 -7.00 6.60 13 -7 3 -5.30 8.60 -13 8 6 5.10 6.30 -13 8 6 0.90 3.20 13 -8 -6 3.70 5.50 -13 -8 6 8.30 7.40 -13 -8 6 -2.60 4.10 -13 -8 6 1.90 6.40 13 8 -5 0.00 7.40 -13 8 5 -3.00 3.60 13 8 -5 -1.70 7.50 -13 8 5 -2.80 6.80 -13 -8 5 -1.00 8.90 -13 -8 5 0.30 5.80 -13 -8 5 -2.80 8.60 -13 -8 5 0.30 7.00 13 -8 -5 16.60 11.90 13 -8 -5 -3.00 7.00 13 8 -4 2.50 7.00 -13 8 4 -5.60 6.70 13 8 -4 -2.00 9.60 -13 8 4 -4.00 4.30 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3.70 -16 0 0 -4.40 6.00 16 0 0 -1.30 3.80 -16 0 0 2.00 5.50 16 0 0 0.20 8.90 -16 0 0 12.70 9.00 -16 1 3 2.40 6.10 -16 1 3 -0.30 7.50 -16 1 3 -2.40 6.20 -16 1 3 -1.10 5.00 16 1 -3 -4.90 3.10 -16 -1 3 -1.10 5.50 16 -1 -3 3.60 4.60 -16 -1 3 6.30 7.90 16 -1 -3 0.50 5.70 -16 1 2 -4.80 4.30 -16 1 2 11.40 7.40 -16 1 2 8.30 6.40 16 1 -2 4.50 5.60 -16 1 2 13.40 7.70 16 -1 -2 -2.10 4.00 16 -1 -2 -3.30 10.10 -16 -1 2 14.60 14.50 -16 -1 2 5.80 7.00 -16 1 1 29.60 8.40 -16 1 1 21.60 9.80 -16 1 1 15.50 6.10 16 1 -1 15.20 6.60 -16 -1 1 36.70 9.70 16 -1 -1 -1.30 10.20 16 -1 -1 13.30 5.10 -16 -1 1 17.60 6.80 -16 1 0 5.40 5.50 16 1 0 2.50 9.30 -16 1 0 14.50 8.40 -16 1 0 -2.10 5.80 16 1 0 5.20 4.20 16 1 0 0.00 7.90 -16 -1 0 -10.50 12.20 16 -1 0 12.30 6.70 -16 -1 0 3.30 5.90 16 -1 0 9.60 10.00 -16 2 3 18.00 15.60 -16 2 3 0.60 5.70 -16 2 3 1.80 5.80 -16 2 3 1.20 5.90 16 2 -3 7.10 5.10 16 -2 -3 8.40 5.30 -16 -2 3 14.90 6.30 -16 -2 3 9.00 9.60 16 -2 -3 2.70 5.30 -16 -2 3 1.30 5.30 16 2 -2 -2.60 4.00 -16 2 2 12.80 8.70 -16 2 2 2.00 6.40 -16 2 2 -8.20 6.00 -16 2 2 -1.60 5.20 16 -2 -2 11.80 5.90 -16 -2 2 -1.50 5.60 -16 -2 2 -1.40 7.60 16 -2 -2 4.60 6.30 16 -2 -2 -2.30 10.20 16 2 -1 9.20 4.70 -16 2 1 11.60 5.70 16 2 -1 10.40 12.80 -16 2 1 11.20 8.40 16 -2 -1 -5.30 8.20 -16 -2 1 34.50 8.50 -16 -2 1 11.30 5.30 -16 -2 1 19.60 8.00 16 -2 -1 22.10 8.10 16 2 0 -16.00 10.50 -16 2 0 1.80 7.00 -16 2 0 -4.70 3.40 -16 2 0 3.30 5.40 -16 2 0 -9.60 6.00 16 2 0 -10.10 5.80 16 2 0 3.00 3.80 -16 -2 0 1.70 5.70 -16 -2 0 32.50 18.90 16 -2 0 5.30 5.00 -16 -2 0 0.90 5.90 -16 -2 0 -2.70 5.00 16 -2 0 2.40 9.10 16 3 -3 14.20 6.20 -16 3 3 31.70 8.70 -16 -3 3 32.20 9.50 -16 3 2 15.70 8.50 -16 3 2 0.50 9.40 16 3 -2 6.50 4.80 -16 3 2 -7.20 5.40 16 -3 -2 17.10 5.90 16 -3 -2 1.40 4.30 -16 -3 2 11.70 9.50 -16 -3 2 22.70 7.60 -16 3 1 5.90 7.90 -16 3 1 10.20 6.80 16 3 -1 -9.70 24.00 16 3 -1 0.00 4.30 16 3 -1 4.80 9.00 16 -3 -1 -8.90 6.10 -16 -3 1 5.40 6.00 16 -3 -1 1.30 4.60 -16 -3 1 -4.60 5.30 -16 3 0 0.50 4.40 16 3 0 8.90 6.30 16 3 0 4.00 7.60 16 3 0 3.40 3.60 16 -3 0 -2.80 8.30 16 -3 0 4.50 5.50 -16 -3 0 23.30 8.50 -16 -3 0 -2.00 5.10 16 4 -3 0.80 4.50 -16 4 3 -4.80 4.70 -16 -4 3 -9.50 10.20 16 -4 -3 -5.60 5.00 16 -4 -3 -4.50 4.20 -16 -4 3 3.90 5.20 -16 4 2 1.80 4.90 -16 4 2 -2.60 5.90 16 4 -2 2.50 4.20 -16 -4 2 14.40 7.00 16 -4 -2 11.20 5.00 16 -4 -2 5.10 5.50 -16 -4 2 6.10 4.60 16 4 -1 -0.20 4.00 16 4 -1 -7.70 6.80 -16 4 1 -9.40 4.00 -16 4 1 39.20 14.70 -16 -4 1 -9.10 4.30 -16 -4 1 2.30 5.20 16 -4 -1 -5.70 5.90 16 -4 -1 -7.80 4.30 -16 4 0 -4.60 9.30 16 4 0 -4.00 9.20 -16 4 0 -3.50 7.80 16 4 0 20.80 8.80 16 4 0 1.90 4.20 -16 -4 0 -1.30 6.10 -16 -4 0 2.90 5.90 16 -4 0 -6.50 6.70 16 5 -2 2.60 4.10 -16 5 2 -9.00 5.60 -16 5 2 0.40 5.20 -16 5 2 -6.70 6.60 -16 -5 2 1.50 4.20 16 -5 -2 -3.70 4.30 -16 -5 2 2.50 6.20 16 -5 -2 4.90 4.80 16 5 -1 -5.20 6.00 -16 5 1 -4.20 4.20 -16 5 1 -6.30 6.20 16 5 -1 0.30 3.90 16 -5 -1 -1.00 4.90 -16 -5 1 -0.90 4.50 -16 -5 1 -2.00 4.60 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' ; _shelx_hkl_checksum 6211 _shelx_res_file ; TITL SM12_a.res in P2(1)/c shelx.res created by SHELXL-2018/3 at 10:23:53 on 29-Jun-2024 CELL 1.54178 13.6698 19.7806 8.1056 90.000 99.388 90.000 ZERR 4.00 0.0017 0.0024 0.0010 0.000 0.008 0.000 LATT 1 SYMM - X, 1/2 + Y, 1/2 - Z SFAC C H N O S UNIT 96 88 8 16 4 MERG 2 HTAB C2 O1 EQIV $1 -x+2, -y+1, -z+1 HTAB C17 O4_$1 EQIV $2 x, y, z-1 HTAB C24 O2_$2 EQIV $3 x,-y+1/2+1,+z+1/2 HTAB C5 O1_$2 HTAB C7 O1_$2 HTAB C12 O4_$3 HTAB C13 O3_$1 FMAP 2 PLAN 20 SIZE 0.043 0.131 0.163 ACTA BOND $H CONF L.S. 20 TEMP 31.85 WGHT 0.066200 2.395500 EXTI 0.003624 FVAR 0.77494 C1 1 0.552680 0.581501 0.518047 11.00000 0.05065 0.04882 = 0.04837 0.00164 0.00703 0.00174 C2 1 0.474851 0.612895 0.577882 11.00000 0.06079 0.07055 = 0.05508 0.00001 0.01687 0.00736 AFIX 43 H2 2 0.471182 0.613774 0.691426 11.00000 -1.20000 AFIX 0 C3 1 0.403102 0.642767 0.461276 11.00000 0.06241 0.08805 = 0.06977 0.00449 0.01743 0.01918 AFIX 43 H3 2 0.350636 0.665179 0.497364 11.00000 -1.20000 AFIX 0 C4 1 0.407219 0.640228 0.291518 11.00000 0.06918 0.09612 = 0.06918 0.01568 0.01170 0.02375 AFIX 43 H4 2 0.357245 0.660465 0.216034 11.00000 -1.20000 AFIX 0 C5 1 0.483984 0.608280 0.233322 11.00000 0.06610 0.08278 = 0.05279 0.00992 0.00870 0.01395 AFIX 43 H5 2 0.485845 0.606208 0.119252 11.00000 -1.20000 AFIX 0 C6 1 0.558620 0.579182 0.347328 11.00000 0.05349 0.05315 = 0.04693 0.00350 0.00741 0.00287 C7 1 0.648560 0.544848 0.330289 11.00000 0.06159 0.06157 = 0.04405 0.00192 0.01072 0.00936 AFIX 43 H7 2 0.670758 0.536369 0.229756 11.00000 -1.20000 AFIX 0 C8 1 0.695961 0.526759 0.482483 11.00000 0.05407 0.04792 = 0.04886 -0.00445 0.00937 0.00585 C9 1 0.719775 0.643398 0.817765 11.00000 0.06853 0.06173 = 0.04693 -0.00582 0.00149 0.00513 C10 1 0.662139 0.693903 0.869901 11.00000 0.09114 0.07151 = 0.09684 -0.02236 0.01393 0.00668 AFIX 43 H10 2 0.600910 0.683953 0.899914 11.00000 -1.20000 AFIX 0 C11 1 0.697333 0.759749 0.876637 11.00000 0.14051 0.06308 = 0.12534 -0.03001 0.00657 0.00535 AFIX 43 H11 2 0.659700 0.794043 0.913607 11.00000 -1.20000 AFIX 0 C12 1 0.786285 0.775123 0.829935 11.00000 0.14735 0.06979 = 0.10000 -0.00871 -0.00325 -0.02889 AFIX 43 H12 2 0.808546 0.819604 0.833023 11.00000 -1.20000 AFIX 0 C13 1 0.841828 0.724799 0.778984 11.00000 0.10485 0.08918 = 0.11744 -0.01313 0.01806 -0.03348 AFIX 43 H13 2 0.902906 0.735134 0.748880 11.00000 -1.20000 AFIX 0 C14 1 0.809749 0.658928 0.770936 11.00000 0.07807 0.07782 = 0.09283 -0.01484 0.01816 -0.00936 AFIX 43 H14 2 0.848301 0.625099 0.734269 11.00000 -1.20000 AFIX 0 C15 1 0.790708 0.487919 0.528182 11.00000 0.06237 0.06323 = 0.04983 -0.00778 0.00321 0.00959 AFIX 23 H15A 2 0.837940 0.514936 0.602804 11.00000 -1.20000 H15B 2 0.777940 0.446945 0.586890 11.00000 -1.20000 AFIX 0 C16 1 0.821723 0.401061 0.321840 11.00000 0.04775 0.04845 = 0.04981 -0.00545 0.01014 -0.00229 C17 1 0.889692 0.353872 0.392791 11.00000 0.05191 0.04694 = 0.05695 -0.00506 0.00348 -0.00134 AFIX 43 H17 2 0.943506 0.367152 0.471601 11.00000 -1.20000 AFIX 0 C18 1 0.877963 0.286570 0.346825 11.00000 0.05745 0.04955 = 0.05684 0.00520 0.01100 0.00277 C19 1 0.798258 0.266905 0.229932 11.00000 0.07155 0.05178 = 0.06286 -0.00668 0.01315 -0.01323 AFIX 43 H19 2 0.789780 0.221723 0.199177 11.00000 -1.20000 AFIX 0 C20 1 0.731188 0.314979 0.159045 11.00000 0.06603 0.06843 = 0.06300 -0.01012 -0.00161 -0.00972 AFIX 43 H20 2 0.677551 0.301742 0.079824 11.00000 -1.20000 AFIX 0 C21 1 0.741928 0.382185 0.203051 11.00000 0.05861 0.06234 = 0.05918 -0.00558 0.00367 0.00331 AFIX 43 H21 2 0.696470 0.414191 0.153903 11.00000 -1.20000 AFIX 0 C22 1 0.941333 0.173630 0.386740 11.00000 0.11873 0.04720 = 0.10729 -0.00090 0.01424 0.01319 AFIX 137 H22A 2 0.879674 0.156372 0.411348 11.00000 -1.50000 H22B 2 0.995389 0.149874 0.452372 11.00000 -1.50000 H22C 2 0.943939 0.167330 0.270103 11.00000 -1.50000 AFIX 0 C23 1 0.897901 0.514108 0.325682 11.00000 0.05008 0.05062 = 0.06956 -0.00328 0.00008 0.00381 C24 1 0.946185 0.492839 0.181175 11.00000 0.06363 0.06718 = 0.07755 0.00547 0.01829 -0.00583 AFIX 137 H24A 2 0.992634 0.526852 0.159832 11.00000 -1.50000 H24B 2 0.896515 0.487187 0.083803 11.00000 -1.50000 H24C 2 0.980398 0.450824 0.207134 11.00000 -1.50000 AFIX 0 N1 3 0.637002 0.546975 0.603897 11.00000 0.05451 0.05541 = 0.03852 -0.00230 0.00768 0.00401 N2 3 0.833487 0.470133 0.378435 11.00000 0.05151 0.04725 = 0.05656 -0.00667 0.01006 0.00223 O1 4 0.593317 0.555378 0.889341 11.00000 0.08662 0.08728 = 0.05105 0.00071 0.02696 -0.00851 O2 4 0.759196 0.515070 0.851719 11.00000 0.09243 0.07010 = 0.05119 0.00353 -0.00849 0.02486 O3 4 0.948726 0.243621 0.425790 11.00000 0.08192 0.04968 = 0.09075 0.00072 0.00189 0.00842 O4 4 0.913880 0.569705 0.393881 11.00000 0.07678 0.05559 = 0.10810 -0.01707 0.00343 -0.00488 S1 5 0.677459 0.559952 0.806530 11.00000 0.07142 0.05880 = 0.04197 -0.00071 0.00620 0.00428 HKLF 4 1.0 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 REM SM12_a.res in P2(1)/c REM wR2 = 0.1785, GooF = S = 1.066, Restrained GooF = 1.066 for all data REM R1 = 0.0577 for 2595 Fo > 4sig(Fo) and 0.0994 for all 3963 data REM 283 parameters refined using 0 restraints END WGHT 0.0660 2.3957 REM Highest difference peak 0.273, deepest hole -0.413, 1-sigma level 0.055 Q1 1 0.3212 0.6772 0.1953 11.00000 0.05 0.27 Q2 1 0.9716 0.5636 0.5794 11.00000 0.05 0.23 Q3 1 0.7749 0.5530 0.7429 11.00000 0.05 0.23 Q4 1 0.7643 0.5965 0.8516 11.00000 0.05 0.23 Q5 1 0.5923 0.4738 0.6556 11.00000 0.05 0.22 Q6 1 0.7356 0.3946 0.4088 11.00000 0.05 0.22 Q7 1 0.2960 0.6418 0.5025 11.00000 0.05 0.21 Q8 1 0.7220 0.5546 1.0024 11.00000 0.05 0.20 Q9 1 0.5798 0.5489 1.0387 11.00000 0.05 0.20 Q10 1 0.5940 0.5114 0.7471 11.00000 0.05 0.20 Q11 1 0.9220 0.5386 0.0413 11.00000 0.05 0.19 Q12 1 0.7360 0.3636 0.2920 11.00000 0.05 0.19 Q13 1 0.8228 0.4337 0.3603 11.00000 0.05 0.19 Q14 1 0.9359 0.6478 0.2984 11.00000 0.05 0.19 Q15 1 0.7096 0.5904 0.6659 11.00000 0.05 0.19 Q16 1 0.3932 0.5517 0.2326 11.00000 0.05 0.19 Q17 1 0.7166 0.2624 0.3153 11.00000 0.05 0.18 Q18 1 0.9150 0.4310 0.1195 11.00000 0.05 0.18 Q19 1 0.8083 0.5505 0.2743 11.00000 0.05 0.18 Q20 1 0.5730 0.6505 0.5879 11.00000 0.05 0.18 ; _shelx_res_checksum 79685 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group C C1 0.5527(2) 0.58150(16) 0.5180(4) 0.0494(8) Uani d 1 . . C C2 0.4749(3) 0.61289(19) 0.5779(5) 0.0613(9) Uani d 1 . . H H2 0.471182 0.613774 0.691426 0.074 Uiso calc 1 . . C C3 0.4031(3) 0.6428(2) 0.4613(5) 0.0727(11) Uani d 1 . . H H3 0.350636 0.665179 0.497364 0.087 Uiso calc 1 . . C C4 0.4072(3) 0.6402(2) 0.2915(5) 0.0781(12) Uani d 1 . . H H4 0.357245 0.660465 0.216034 0.094 Uiso calc 1 . . C C5 0.4840(3) 0.6083(2) 0.2333(5) 0.0673(10) Uani d 1 . . H H5 0.485845 0.606208 0.119252 0.081 Uiso calc 1 . . C C6 0.5586(2) 0.57918(17) 0.3473(4) 0.0513(8) Uani d 1 . . C C7 0.6486(3) 0.54485(18) 0.3303(4) 0.0555(8) Uani d 1 . . H H7 0.670758 0.536369 0.229756 0.067 Uiso calc 1 . . C C8 0.6960(2) 0.52676(16) 0.4825(4) 0.0502(8) Uani d 1 . . C C9 0.7198(3) 0.64340(19) 0.8178(4) 0.0599(9) Uani d 1 . . C C10 0.6621(4) 0.6939(2) 0.8699(6) 0.0867(13) Uani d 1 . . H H10 0.600910 0.683953 0.899914 0.104 Uiso calc 1 . . C C11 0.6973(5) 0.7597(3) 0.8766(8) 0.1113(19) Uani d 1 . . H H11 0.659700 0.794043 0.913607 0.134 Uiso calc 1 . . C C12 0.7863(5) 0.7751(3) 0.8299(7) 0.1083(18) Uani d 1 . . H H12 0.808546 0.819604 0.833023 0.130 Uiso calc 1 . . C C13 0.8418(4) 0.7248(3) 0.7790(7) 0.1038(17) Uani d 1 . . H H13 0.902906 0.735134 0.748880 0.125 Uiso calc 1 . . C C14 0.8097(3) 0.6589(2) 0.7709(6) 0.0824(12) Uani d 1 . . H H14 0.848301 0.625099 0.734269 0.099 Uiso calc 1 . . C C15 0.7907(3) 0.48792(19) 0.5282(4) 0.0591(9) Uani d 1 . . H H15A 0.837940 0.514936 0.602804 0.071 Uiso calc 1 . . H H15B 0.777940 0.446945 0.586890 0.071 Uiso calc 1 . . C C16 0.8217(2) 0.40106(16) 0.3218(4) 0.0484(8) Uani d 1 . . C C17 0.8897(2) 0.35387(16) 0.3928(4) 0.0525(8) Uani d 1 . . H H17 0.943506 0.367152 0.471601 0.063 Uiso calc 1 . . C C18 0.8780(3) 0.28657(17) 0.3468(4) 0.0544(8) Uani d 1 . . C C19 0.7983(3) 0.26690(19) 0.2299(5) 0.0618(9) Uani d 1 . . H H19 0.789780 0.221723 0.199177 0.074 Uiso calc 1 . . C C20 0.7312(3) 0.3150(2) 0.1590(5) 0.0672(10) Uani d 1 . . H H20 0.677551 0.301742 0.079824 0.081 Uiso calc 1 . . C C21 0.7419(3) 0.38218(19) 0.2031(4) 0.0607(9) Uani d 1 . . H H21 0.696470 0.414191 0.153903 0.073 Uiso calc 1 . . C C22 0.9413(4) 0.1736(2) 0.3867(6) 0.0915(14) Uani d 1 . . H H22A 0.879674 0.156372 0.411348 0.137 Uiso calc 1 . . H H22B 0.995389 0.149874 0.452372 0.137 Uiso calc 1 . . H H22C 0.943939 0.167330 0.270103 0.137 Uiso calc 1 . . C C23 0.8979(3) 0.51411(18) 0.3257(5) 0.0578(9) Uani d 1 . . C C24 0.9462(3) 0.4928(2) 0.1812(5) 0.0687(10) Uani d 1 . . H H24A 0.992634 0.526852 0.159832 0.103 Uiso calc 1 . . H H24B 0.896515 0.487187 0.083803 0.103 Uiso calc 1 . . H H24C 0.980398 0.450824 0.207134 0.103 Uiso calc 1 . . N N1 0.63700(19) 0.54697(14) 0.6039(3) 0.0495(7) Uani d 1 . . N N2 0.8335(2) 0.47013(13) 0.3784(3) 0.0516(7) Uani d 1 . . O O1 0.5933(2) 0.55538(14) 0.8893(3) 0.0732(8) Uani d 1 . . O O2 0.7592(2) 0.51507(13) 0.8517(3) 0.0735(8) Uani d 1 . . O O3 0.9487(2) 0.24362(12) 0.4258(4) 0.0755(8) Uani d 1 . . O O4 0.9139(2) 0.56971(13) 0.3939(4) 0.0815(9) Uani d 1 . . S S1 0.67746(7) 0.55995(5) 0.80653(10) 0.0577(3) 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 0.0507(18) 0.0488(18) 0.0484(18) 0.0017(14) 0.0070(14) 0.0016(14) C2 0.061(2) 0.071(2) 0.055(2) 0.0074(19) 0.0169(17) 0.0000(17) C3 0.062(2) 0.088(3) 0.070(3) 0.019(2) 0.0174(19) 0.004(2) C4 0.069(2) 0.096(3) 0.069(3) 0.024(2) 0.012(2) 0.016(2) C5 0.066(2) 0.083(3) 0.053(2) 0.014(2) 0.0087(17) 0.0099(19) C6 0.0535(18) 0.0532(19) 0.0469(18) 0.0029(15) 0.0074(14) 0.0035(14) C7 0.062(2) 0.062(2) 0.0441(18) 0.0094(17) 0.0107(15) 0.0019(15) C8 0.0541(18) 0.0479(18) 0.0489(18) 0.0059(15) 0.0094(14) -0.0045(14) C9 0.069(2) 0.062(2) 0.0469(19) 0.0051(18) 0.0015(16) -0.0058(16) C10 0.091(3) 0.072(3) 0.097(3) 0.007(2) 0.014(3) -0.022(2) C11 0.141(5) 0.063(3) 0.125(5) 0.005(3) 0.007(4) -0.030(3) C12 0.147(5) 0.070(3) 0.100(4) -0.029(4) -0.003(4) -0.009(3) C13 0.105(4) 0.089(4) 0.117(4) -0.033(3) 0.018(3) -0.013(3) C14 0.078(3) 0.078(3) 0.093(3) -0.009(2) 0.018(2) -0.015(2) C15 0.062(2) 0.063(2) 0.0498(19) 0.0096(17) 0.0032(16) -0.0078(16) C16 0.0477(17) 0.0484(18) 0.0498(18) -0.0023(14) 0.0101(14) -0.0055(14) C17 0.0519(18) 0.0469(19) 0.0570(19) -0.0013(15) 0.0035(15) -0.0051(15) C18 0.057(2) 0.0495(19) 0.057(2) 0.0028(16) 0.0110(16) 0.0052(15) C19 0.072(2) 0.052(2) 0.063(2) -0.0132(18) 0.0132(18) -0.0067(17) C20 0.066(2) 0.068(2) 0.063(2) -0.010(2) -0.0016(18) -0.0101(19) C21 0.059(2) 0.062(2) 0.059(2) 0.0033(18) 0.0037(16) -0.0056(17) C22 0.119(4) 0.047(2) 0.107(4) 0.013(2) 0.014(3) -0.001(2) C23 0.0501(19) 0.051(2) 0.070(2) 0.0038(16) 0.0001(16) -0.0033(17) C24 0.064(2) 0.067(2) 0.078(3) -0.0058(19) 0.0183(19) 0.005(2) N1 0.0545(16) 0.0554(16) 0.0385(14) 0.0040(13) 0.0077(11) -0.0023(11) N2 0.0515(15) 0.0473(15) 0.0566(16) 0.0022(13) 0.0101(12) -0.0067(12) O1 0.0866(19) 0.0873(19) 0.0511(14) -0.0085(15) 0.0270(13) 0.0007(13) O2 0.0924(19) 0.0701(17) 0.0512(14) 0.0249(15) -0.0085(13) 0.0035(12) O3 0.0819(18) 0.0497(15) 0.091(2) 0.0084(13) 0.0019(15) 0.0007(13) O4 0.0768(18) 0.0556(16) 0.108(2) -0.0049(14) 0.0034(16) -0.0171(15) S1 0.0714(6) 0.0588(6) 0.0420(5) 0.0043(4) 0.0062(4) -0.0007(4) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.3331 0.5567 '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 . . 122.1(3) ? C2 C1 N1 . . 130.7(3) ? C6 C1 N1 . . 107.2(3) ? C3 C2 C1 . . 116.9(3) ? C3 C2 H2 . . 121.5 ? C1 C2 H2 . . 121.5 ? C2 C3 C4 . . 121.7(4) ? C2 C3 H3 . . 119.2 ? C4 C3 H3 . . 119.2 ? C5 C4 C3 . . 121.0(4) ? C5 C4 H4 . . 119.5 ? C3 C4 H4 . . 119.5 ? C4 C5 C6 . . 118.9(4) ? C4 C5 H5 . . 120.6 ? C6 C5 H5 . . 120.6 ? C5 C6 C1 . . 119.4(3) ? C5 C6 C7 . . 133.1(3) ? C1 C6 C7 . . 107.5(3) ? C8 C7 C6 . . 109.3(3) ? C8 C7 H7 . . 125.3 ? C6 C7 H7 . . 125.3 ? C7 C8 N1 . . 108.4(3) ? C7 C8 C15 . . 129.1(3) ? N1 C8 C15 . . 122.4(3) ? C14 C9 C10 . . 120.1(4) ? C14 C9 S1 . . 119.9(3) ? C10 C9 S1 . . 119.9(3) ? C9 C10 C11 . . 118.7(5) ? C9 C10 H10 . . 120.7 ? C11 C10 H10 . . 120.7 ? C12 C11 C10 . . 121.1(5) ? C12 C11 H11 . . 119.4 ? C10 C11 H11 . . 119.4 ? C13 C12 C11 . . 119.3(5) ? C13 C12 H12 . . 120.4 ? C11 C12 H12 . . 120.4 ? C12 C13 C14 . . 121.4(5) ? C12 C13 H13 . . 119.3 ? C14 C13 H13 . . 119.3 ? C13 C14 C9 . . 119.4(5) ? C13 C14 H14 . . 120.3 ? C9 C14 H14 . . 120.3 ? N2 C15 C8 . . 111.2(3) ? N2 C15 H15A . . 109.4 ? C8 C15 H15A . . 109.4 ? N2 C15 H15B . . 109.4 ? C8 C15 H15B . . 109.4 ? H15A C15 H15B . . 108.0 ? C17 C16 C21 . . 120.7(3) ? C17 C16 N2 . . 118.5(3) ? C21 C16 N2 . . 120.8(3) ? C16 C17 C18 . . 120.0(3) ? C16 C17 H17 . . 120.0 ? C18 C17 H17 . . 120.0 ? O3 C18 C19 . . 124.5(3) ? O3 C18 C17 . . 115.5(3) ? C19 C18 C17 . . 120.0(3) ? C18 C19 C20 . . 119.3(3) ? C18 C19 H19 . . 120.4 ? C20 C19 H19 . . 120.4 ? C21 C20 C19 . . 121.4(3) ? C21 C20 H20 . . 119.3 ? C19 C20 H20 . . 119.3 ? C20 C21 C16 . . 118.6(3) ? C20 C21 H21 . . 120.7 ? C16 C21 H21 . . 120.7 ? 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 N2 . . 120.5(4) ? O4 C23 C24 . . 122.2(4) ? N2 C23 C24 . . 117.3(3) ? C23 C24 H24A . . 109.5 ? C23 C24 H24B . . 109.5 ? H24A C24 H24B . . 109.5 ? C23 C24 H24C . . 109.5 ? H24A C24 H24C . . 109.5 ? H24B C24 H24C . . 109.5 ? C1 N1 C8 . . 107.5(2) ? C1 N1 S1 . . 121.4(2) ? C8 N1 S1 . . 126.1(2) ? C23 N2 C16 . . 123.5(3) ? C23 N2 C15 . . 118.2(3) ? C16 N2 C15 . . 116.7(3) ? C18 O3 C22 . . 118.9(3) ? O1 S1 O2 . . 119.83(17) ? O1 S1 N1 . . 106.91(15) ? O2 S1 N1 . . 106.10(14) ? O1 S1 C9 . . 108.73(18) ? O2 S1 C9 . . 109.62(18) ? N1 S1 C9 . . 104.54(15) ? 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 . 1.386(5) ? C1 C6 . 1.400(4) ? C1 N1 . 1.420(4) ? C2 C3 . 1.379(5) ? C2 H2 . 0.9300 ? C3 C4 . 1.387(6) ? C3 H3 . 0.9300 ? C4 C5 . 1.373(5) ? C4 H4 . 0.9300 ? C5 C6 . 1.385(5) ? C5 H5 . 0.9300 ? C6 C7 . 1.431(5) ? C7 C8 . 1.345(4) ? C7 H7 . 0.9300 ? C8 N1 . 1.427(4) ? C8 C15 . 1.499(5) ? C9 C14 . 1.380(6) ? C9 C10 . 1.381(5) ? C9 S1 . 1.746(4) ? C10 C11 . 1.386(7) ? C10 H10 . 0.9300 ? C11 C12 . 1.365(8) ? C11 H11 . 0.9300 ? C12 C13 . 1.357(8) ? C12 H12 . 0.9300 ? C13 C14 . 1.373(6) ? C13 H13 . 0.9300 ? C14 H14 . 0.9300 ? C15 N2 . 1.473(4) ? C15 H15A . 0.9700 ? C15 H15B . 0.9700 ? C16 C17 . 1.375(5) ? C16 C21 . 1.383(5) ? C16 N2 . 1.442(4) ? C17 C18 . 1.385(5) ? C17 H17 . 0.9300 ? C18 O3 . 1.366(4) ? C18 C19 . 1.378(5) ? C19 C20 . 1.380(5) ? C19 H19 . 0.9300 ? C20 C21 . 1.378(5) ? C20 H20 . 0.9300 ? C21 H21 . 0.9300 ? C22 O3 . 1.420(5) ? C22 H22A . 0.9600 ? C22 H22B . 0.9600 ? C22 H22C . 0.9600 ? C23 O4 . 1.234(4) ? C23 N2 . 1.356(4) ? C23 C24 . 1.496(5) ? C24 H24A . 0.9600 ? C24 H24B . 0.9600 ? C24 H24C . 0.9600 ? N1 S1 . 1.665(3) ? O1 S1 . 1.426(3) ? O2 S1 . 1.427(3) ? 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 2.41 2.993(5) 120 yes C5 H5 O1 1_554 0.93 2.75 3.530(5) 143 yes C7 H7 O1 1_554 0.93 2.81 3.537(4) 135 yes C12 H12 O4 4_576 0.93 2.62 3.527(6) 164 yes C13 H13 O3 3_766 0.93 2.69 3.591(7) 164 yes C17 H17 O4 3_766 0.93 2.42 3.312(4) 161 yes C24 H24B O2 1_554 0.96 2.49 3.410(5) 160 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 . . . . -0.7(6) ? N1 C1 C2 C3 . . . . 179.7(4) ? C1 C2 C3 C4 . . . . 1.5(6) ? C2 C3 C4 C5 . . . . -0.7(7) ? C3 C4 C5 C6 . . . . -0.9(7) ? C4 C5 C6 C1 . . . . 1.7(6) ? C4 C5 C6 C7 . . . . -177.7(4) ? C2 C1 C6 C5 . . . . -0.9(5) ? N1 C1 C6 C5 . . . . 178.8(3) ? C2 C1 C6 C7 . . . . 178.6(3) ? N1 C1 C6 C7 . . . . -1.7(4) ? C5 C6 C7 C8 . . . . 179.4(4) ? C1 C6 C7 C8 . . . . 0.0(4) ? C6 C7 C8 N1 . . . . 1.7(4) ? C6 C7 C8 C15 . . . . 177.7(3) ? C14 C9 C10 C11 . . . . -1.1(7) ? S1 C9 C10 C11 . . . . -179.6(4) ? C9 C10 C11 C12 . . . . 1.2(8) ? C10 C11 C12 C13 . . . . -1.2(9) ? C11 C12 C13 C14 . . . . 1.0(9) ? C12 C13 C14 C9 . . . . -0.9(8) ? C10 C9 C14 C13 . . . . 0.9(7) ? S1 C9 C14 C13 . . . . 179.5(4) ? C7 C8 C15 N2 . . . . 1.1(5) ? N1 C8 C15 N2 . . . . 176.6(3) ? C21 C16 C17 C18 . . . . -0.7(5) ? N2 C16 C17 C18 . . . . 177.0(3) ? C16 C17 C18 O3 . . . . -179.3(3) ? C16 C17 C18 C19 . . . . 0.1(5) ? O3 C18 C19 C20 . . . . 179.7(3) ? C17 C18 C19 C20 . . . . 0.4(5) ? C18 C19 C20 C21 . . . . -0.3(6) ? C19 C20 C21 C16 . . . . -0.4(6) ? C17 C16 C21 C20 . . . . 0.9(5) ? N2 C16 C21 C20 . . . . -176.8(3) ? C2 C1 N1 C8 . . . . -177.6(4) ? C6 C1 N1 C8 . . . . 2.7(4) ? C2 C1 N1 S1 . . . . -21.1(5) ? C6 C1 N1 S1 . . . . 159.3(2) ? C7 C8 N1 C1 . . . . -2.7(4) ? C15 C8 N1 C1 . . . . -179.1(3) ? C7 C8 N1 S1 . . . . -157.9(3) ? C15 C8 N1 S1 . . . . 25.7(5) ? O4 C23 N2 C16 . . . . -170.7(3) ? C24 C23 N2 C16 . . . . 10.4(5) ? O4 C23 N2 C15 . . . . -5.6(5) ? C24 C23 N2 C15 . . . . 175.6(3) ? C17 C16 N2 C23 . . . . 80.1(4) ? C21 C16 N2 C23 . . . . -102.1(4) ? C17 C16 N2 C15 . . . . -85.2(4) ? C21 C16 N2 C15 . . . . 92.5(4) ? C8 C15 N2 C23 . . . . 90.1(4) ? C8 C15 N2 C16 . . . . -103.7(3) ? C19 C18 O3 C22 . . . . 0.1(6) ? C17 C18 O3 C22 . . . . 179.4(4) ? C1 N1 S1 O1 . . . . 48.3(3) ? C8 N1 S1 O1 . . . . -159.7(3) ? C1 N1 S1 O2 . . . . 177.3(3) ? C8 N1 S1 O2 . . . . -30.7(3) ? C1 N1 S1 C9 . . . . -66.9(3) ? C8 N1 S1 C9 . . . . 85.1(3) ? C14 C9 S1 O1 . . . . 169.5(3) ? C10 C9 S1 O1 . . . . -11.9(4) ? C14 C9 S1 O2 . . . . 36.8(4) ? C10 C9 S1 O2 . . . . -144.7(3) ? C14 C9 S1 N1 . . . . -76.6(3) ? C10 C9 S1 N1 . . . . 102.0(3) ?