#------------------------------------------------------------------------------ #$Date: 2022-09-13 03:48:08 +0200 (Tue, 13 Sep 2022) $ #$Revision: 277787 $ #$URL: svn://www.crystallography.net/cod/cif/2/02/26/2022661.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_2022661 loop_ _publ_author_name 'Kayukova, Lyudmila A.' 'Vologzhanina, Anna V.' 'Yergaliyeva, Elmira M.' 'Baitursynova, Gulnur P.' 'Shulgau, Zarina T.' 'Sergazy, Shynggys' _publ_section_title ; Crystal structure and antidiabetic activity of 2-aminospiropyrazolinium tosylates and the product of O-tosylation of \b-(benzimidazol-1-yl)propioamidoxime ; _journal_coeditor_code ZO3026 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first ; ; _journal_paper_doi 10.1107/S2053229622008464 _journal_volume 78 _journal_year 2022 _chemical_formula_iupac 'C8 H16 N3 +, C7 H7 O3 S -' _chemical_formula_moiety 'C8 H16 N3 +, C7 H7 O3 S -' _chemical_formula_sum 'C15 H23 N3 O3 S' _chemical_formula_weight 325.42 _chemical_name_common ; 2-Amino-1,5-diazaspiro[4.5]dec-1-en-5-ium tosylate ; _chemical_name_systematic ; 2-Amino-1,5-diazaspiro[4.5]dec-1-en-5-ium 4-methylbenzenesulfonate ; _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2yn' _space_group_name_H-M_alt 'P 1 21/n 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _audit_creation_method ; Olex2 1.5 (compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498) ; _cell_angle_alpha 90 _cell_angle_beta 106.403(2) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 6.1202(3) _cell_length_b 25.2130(10) _cell_length_c 10.5669(4) _cell_measurement_reflns_used 8847 _cell_measurement_temperature 100.0(2) _cell_measurement_theta_max 37.68 _cell_measurement_theta_min 2.58 _cell_volume 1564.20(12) _computing_cell_refinement ; SAINT (Bruker, 2013) ; _computing_data_collection ; APEX2 (Bruker, 2013) ; _computing_data_reduction ; SAINT (Bruker, 2013) ; _computing_molecular_graphics ; OLEX2 (Dolomanov et al., 2009) ; _computing_publication_material ; OLEX2 (Dolomanov et al., 2009) ; _computing_structure_refinement ; SHELXL2018 (Sheldrick, 2015b) ; _computing_structure_solution ; SHELXT2014 (Sheldrick, 2015a) ; _diffrn_ambient_temperature 100.0(2) _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 0.989 _diffrn_measurement_device_type 'Bruker D8 Quest PHOTON CCD detector' _diffrn_measurement_method 'omega scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0805 _diffrn_reflns_av_unetI/netI 0.0669 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_k_max 43 _diffrn_reflns_limit_k_min -42 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_number 39454 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 37.854 _diffrn_reflns_theta_min 2.165 _diffrn_source_current 1.4 _diffrn_source_power 0.07 _diffrn_source_voltage 50.0 _exptl_absorpt_coefficient_mu 0.224 _exptl_absorpt_correction_T_max 0.7474 _exptl_absorpt_correction_T_min 0.5904 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; (SADABS; Bruker, 2016) ; _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.382 _exptl_crystal_description plate _exptl_crystal_F_000 696 _exptl_crystal_size_max 0.33 _exptl_crystal_size_mid 0.19 _exptl_crystal_size_min 0.05 _refine_diff_density_max 0.570 _refine_diff_density_min -0.58 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.023 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 200 _refine_ls_number_reflns 8355 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.023 _refine_ls_R_factor_all 0.0799 _refine_ls_R_factor_gt 0.0490 _refine_ls_shift/su_max 0.003 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0527P)^2^+0.4847P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1149 _refine_ls_wR_factor_ref 0.1288 _reflns_number_gt 6080 _reflns_number_total 8355 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file zo3026sup1.cif _cod_data_source_block 6 _cod_database_code 2022661 _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 0.930 _shelx_estimated_absorpt_t_max 0.989 _shelx_hkl_file ; 1 0 0 0.50 0.80 1 0 0 -0.10 0.50 -1 0 0 -0.20 0.50 -1 0 0 0.50 0.90 -2 0 0 432.76 25.30 -2 0 0 423.46 24.70 2 0 0 398.46 25.10 2 0 0 413.66 24.70 3 0 0 0.80 1.30 -3 0 0 0.70 1.50 -4 0 0 27.00 5.00 4 0 0 33.70 4.80 -5 0 0 -0.40 2.00 5 0 0 -0.80 1.40 6 0 0 32.50 5.90 -6 0 0 23.30 5.70 -7 0 0 1.40 2.80 7 0 0 0.00 2.10 -8 0 0 26.70 6.60 8 0 0 33.30 6.20 -9 0 0 2.20 4.50 9 0 0 0.90 3.30 -1 -1 0 12.10 1.20 1 -1 0 12.90 1.50 1 -1 0 14.10 2.00 -1 -1 0 15.60 2.00 -1 -1 0 11.00 1.30 1 1 0 13.80 1.30 -1 1 0 16.40 2.10 1 1 0 18.50 2.20 1 1 0 12.10 1.40 -1 1 0 12.80 1.40 -2 -1 0 51.89 4.30 2 -1 0 52.79 4.40 -2 -1 0 56.79 4.90 -2 -1 0 53.79 3.50 2 -1 0 54.69 4.90 -2 1 0 55.29 5.00 2 1 0 55.69 3.70 2 1 0 57.89 4.40 -2 1 0 47.00 4.20 2 1 0 48.20 4.70 3 -1 0 6.30 1.90 -3 -1 0 7.10 2.60 -3 -1 0 9.80 1.10 3 1 0 9.10 2.20 -3 1 0 6.10 2.50 3 1 0 10.70 1.10 -4 -1 0 135.09 11.20 4 -1 0 129.09 10.30 -4 1 0 134.59 11.20 4 1 0 141.79 10.40 5 -1 0 57.59 6.20 -5 -1 0 59.79 7.10 -5 1 0 49.00 7.80 5 1 0 49.40 5.80 -6 -1 0 -0.10 2.00 6 -1 0 2.10 2.20 6 1 0 0.20 1.60 -6 1 0 1.90 2.50 7 -1 0 22.50 5.20 -7 -1 0 36.90 7.20 7 1 0 41.80 6.70 -7 1 0 28.90 6.80 -8 -1 0 36.10 7.90 8 -1 0 35.40 6.80 -8 1 0 23.40 6.90 8 1 0 28.70 6.40 -9 -1 0 41.90 9.20 9 -1 0 41.70 7.80 9 1 0 31.80 6.50 -9 1 0 44.60 9.50 -1 -2 0 709.73 39.10 1 -2 0 660.03 39.20 1 -2 0 718.73 39.50 -1 -2 0 636.04 39.00 -1 -2 0 711.83 39.40 1 -2 0 732.93 38.80 1 2 0 658.93 39.30 -1 2 0 654.73 39.20 -1 2 0 715.43 38.90 -1 2 0 696.03 39.50 1 2 0 640.84 39.00 1 2 0 734.93 39.20 2 -2 0 12.50 2.20 2 -2 0 19.50 3.20 -2 -2 0 16.30 2.30 -2 -2 0 16.00 2.70 -2 -2 0 13.50 1.60 2 2 0 14.10 2.30 2 2 0 19.50 3.00 2 2 0 14.90 1.90 -2 2 0 14.30 2.20 -2 2 0 17.20 3.00 -3 -2 0 503.55 29.90 3 -2 0 529.15 31.40 -3 -2 0 561.54 32.30 3 2 0 527.05 31.20 -3 2 0 530.15 32.20 3 2 0 488.55 30.00 -4 -2 0 1.70 1.50 4 -2 0 -0.10 1.30 -4 2 0 -1.80 1.50 4 2 0 -1.10 0.90 -5 -2 0 97.79 9.90 5 -2 0 98.69 9.00 5 2 0 103.69 8.90 -5 2 0 104.39 10.10 6 -2 0 15.80 4.10 -6 -2 0 16.20 4.80 -6 2 0 13.40 3.70 6 2 0 16.50 4.10 7 -2 0 6.50 3.20 -7 -2 0 4.00 2.90 7 2 0 5.50 2.80 -7 2 0 13.10 3.90 -8 -2 0 -1.30 2.40 8 -2 0 -1.70 2.10 -8 2 0 -1.10 2.90 8 2 0 5.00 3.20 -9 -2 0 7.60 4.70 9 -2 0 12.30 5.10 9 2 0 13.80 4.90 -9 2 0 5.70 6.00 0 -3 0 0.00 0.10 0 -3 0 0.10 0.30 0 -3 0 -0.40 0.60 0 3 0 0.20 0.20 0 3 0 0.40 0.40 0 3 0 -0.70 0.50 1 -3 0 680.73 37.10 -1 -3 0 666.93 37.40 -1 -3 0 660.93 37.40 1 -3 0 631.44 37.30 1 -3 0 686.13 37.70 -1 -3 0 620.14 37.10 1 -3 0 628.64 37.30 -1 3 0 687.73 37.20 1 3 0 686.03 37.50 1 3 0 620.64 37.10 1 3 0 621.04 37.40 -1 3 0 664.23 37.70 2 -3 0 1258.67 65.29 2 -3 0 1202.28 66.89 -2 -3 0 1207.88 65.89 -2 -3 0 1186.38 66.79 2 -3 0 1143.19 66.49 -2 -3 0 1026.60 66.09 -2 3 0 1125.09 66.39 -2 3 0 1184.08 65.49 2 3 0 1191.98 66.09 2 3 0 1139.89 66.09 2 3 0 1116.69 66.69 -2 3 0 1167.98 66.99 3 -3 0 128.29 9.60 -3 -3 0 131.09 10.00 -3 -3 0 134.79 8.50 3 3 0 129.09 8.80 3 3 0 132.19 9.30 -3 3 0 135.19 10.50 -4 -3 0 138.39 8.90 -4 -3 0 151.68 11.50 4 -3 0 146.59 10.80 4 3 0 138.49 10.30 -4 3 0 131.39 11.50 4 3 0 132.19 9.00 5 -3 0 13.60 3.30 -5 -3 0 10.50 3.30 5 3 0 12.10 3.30 -5 3 0 15.10 4.30 -6 -3 0 0.10 2.00 6 -3 0 0.90 1.60 -6 3 0 -1.10 2.20 6 3 0 2.80 2.00 -7 -3 0 4.80 2.80 7 -3 0 13.00 3.80 7 3 0 4.10 2.50 -7 3 0 3.20 2.80 8 -3 0 20.80 5.60 -8 -3 0 31.30 7.30 -8 3 0 20.90 6.10 8 3 0 26.40 5.80 9 -3 0 3.90 3.50 -9 -3 0 1.00 3.70 -9 3 0 0.00 2.90 9 3 0 5.10 3.60 0 -4 0 308.17 19.20 0 -4 0 345.97 18.70 0 -4 0 341.37 18.40 0 4 0 314.07 18.70 0 4 0 312.37 19.20 0 4 0 330.77 18.40 1 -4 0 18.40 2.50 1 -4 0 14.50 1.80 -1 -4 0 14.20 1.40 1 -4 0 15.20 1.60 -1 -4 0 16.90 1.70 -1 -4 0 16.70 2.30 1 4 0 14.70 1.40 1 4 0 13.30 1.70 -1 4 0 16.20 2.40 -1 4 0 17.40 2.30 -1 4 0 13.70 1.70 1 4 0 17.60 2.50 2 -4 0 39.90 3.70 -2 -4 0 46.90 4.10 2 -4 0 44.80 4.30 -2 -4 0 39.80 3.60 2 -4 0 46.50 3.20 2 -4 0 43.40 4.00 -2 -4 0 44.10 3.70 2 4 0 41.80 3.60 2 4 0 42.20 3.80 -2 4 0 44.00 3.50 2 4 0 41.60 4.10 -2 4 0 49.30 4.70 3 -4 0 9.40 2.50 -3 -4 0 11.10 2.00 -3 -4 0 12.60 2.90 3 4 0 13.20 2.40 -3 4 0 11.30 3.40 3 4 0 13.70 2.60 4 -4 0 6.40 2.20 -4 -4 0 7.90 2.50 -4 -4 0 6.70 1.60 4 4 0 7.00 2.20 -4 4 0 8.20 3.30 4 4 0 9.40 2.20 5 -4 0 60.19 6.60 -5 -4 0 55.19 8.10 5 4 0 63.69 6.30 -5 4 0 51.99 8.30 -6 -4 0 57.89 8.80 6 -4 0 61.49 7.00 6 4 0 51.79 6.30 -6 4 0 53.69 9.10 -7 -4 0 23.20 5.80 7 -4 0 21.60 4.90 -7 4 0 19.60 5.50 7 4 0 16.90 4.10 -8 -4 0 83.19 10.00 8 -4 0 46.90 8.00 8 4 0 62.29 9.20 -8 4 0 62.89 10.50 -9 -4 0 5.60 4.30 9 -4 0 -0.80 3.60 9 4 0 3.70 3.70 -9 4 0 -0.40 3.30 0 -5 0 1.60 0.60 0 -5 0 1.90 1.30 0 -5 0 1.10 0.30 0 5 0 1.20 0.40 0 5 0 0.70 0.50 0 5 0 1.40 1.30 -1 -5 0 556.54 33.90 -1 -5 0 605.94 34.70 -1 -5 0 588.64 34.10 1 -5 0 630.44 34.50 1 -5 0 602.84 34.20 1 -5 0 618.84 34.70 1 5 0 620.24 34.90 -1 5 0 578.04 34.20 -1 5 0 608.54 34.70 1 5 0 562.34 34.20 -1 5 0 619.34 34.60 1 5 0 578.04 33.80 2 -5 0 150.18 9.00 2 -5 0 150.08 10.10 -2 -5 0 129.29 9.10 -2 -5 0 149.69 9.70 2 -5 0 142.09 9.60 2 -5 0 141.99 9.50 -2 -5 0 146.69 9.50 -2 5 0 154.78 9.30 2 5 0 119.39 9.50 -2 5 0 143.39 10.20 2 5 0 125.79 9.00 2 5 0 152.98 9.80 -3 -5 0 89.09 7.10 -3 -5 0 86.99 6.10 3 -5 0 78.99 6.70 3 -5 0 80.49 5.10 3 5 0 70.99 6.00 -3 5 0 81.19 5.30 3 5 0 70.69 6.30 -3 5 0 75.19 7.50 -4 -5 0 39.80 5.00 -4 -5 0 43.20 3.90 4 -5 0 44.40 5.10 -4 5 0 36.70 6.20 4 5 0 38.00 4.30 4 5 0 37.30 4.30 5 -5 0 0.50 1.70 -5 -5 0 -1.70 1.00 -5 -5 0 2.20 1.30 -5 5 0 0.50 2.40 5 5 0 -0.90 1.10 5 5 0 0.30 1.50 6 -5 0 66.39 7.80 -6 -5 0 82.39 9.00 6 5 0 80.69 7.80 -6 5 0 68.69 10.40 -7 -5 0 82.19 9.60 7 -5 0 75.39 8.50 7 5 0 75.89 8.50 -7 5 0 80.29 10.20 -8 -5 0 -1.60 2.10 8 -5 0 -1.70 2.60 8 5 0 0.20 2.20 -8 5 0 3.40 3.00 -9 -5 0 42.70 8.80 9 -5 0 36.30 6.80 -9 5 0 44.30 9.30 9 5 0 32.40 6.90 0 -6 0 389.76 21.30 0 -6 0 388.46 20.90 0 -6 0 367.66 22.20 0 6 0 354.96 20.90 0 6 0 361.36 22.20 0 6 0 347.77 21.40 -1 -6 0 653.13 35.80 1 -6 0 626.04 36.30 1 -6 0 617.64 35.80 1 -6 0 660.23 36.40 -1 -6 0 571.04 35.40 -1 -6 0 627.24 36.60 -1 6 0 579.14 35.80 1 6 0 623.74 36.70 -1 6 0 648.74 36.50 -1 6 0 636.74 36.40 1 6 0 617.54 35.40 1 6 0 648.44 36.00 -2 -6 0 618.14 39.00 -2 -6 0 678.13 39.60 -2 -6 0 688.63 39.60 2 -6 0 656.83 39.40 2 -6 0 703.03 40.10 2 -6 0 686.43 39.70 2 -6 0 709.93 39.10 2 6 0 624.94 39.60 2 6 0 730.93 40.10 -2 6 0 706.03 40.30 2 6 0 662.33 39.00 -2 6 0 679.33 39.40 -3 -6 0 206.68 14.40 3 -6 0 211.28 14.40 3 -6 0 206.88 12.80 -3 -6 0 213.08 13.80 3 6 0 219.88 13.80 -3 6 0 224.58 15.40 -3 6 0 198.98 13.20 3 6 0 224.98 14.40 -4 -6 0 10.40 2.90 4 -6 0 6.90 2.30 -4 -6 0 13.10 2.40 -4 6 0 11.20 3.40 4 6 0 10.60 2.40 4 6 0 7.40 2.60 5 -6 0 60.59 6.70 -5 -6 0 63.59 7.20 -5 -6 0 61.29 5.40 -5 6 0 60.19 10.00 5 6 0 77.29 6.70 5 6 0 52.39 5.50 -6 -6 0 2.00 2.50 6 -6 0 0.70 2.20 6 6 0 3.50 2.30 -6 6 0 6.00 3.30 7 -6 0 46.20 7.90 -7 -6 0 43.00 7.70 7 6 0 50.09 7.50 -7 6 0 41.70 8.30 8 -6 0 41.70 7.60 -8 -6 0 35.40 7.90 -8 6 0 32.20 7.20 8 6 0 38.60 7.00 -9 -6 0 27.30 7.10 9 -6 0 18.20 5.10 -9 6 0 20.90 6.90 9 6 0 24.60 5.90 0 -7 0 3.40 1.70 0 -7 0 1.50 0.60 0 -7 0 1.80 0.40 0 7 0 2.50 0.60 0 7 0 4.50 1.80 0 7 0 1.90 0.80 -1 -7 0 390.56 21.30 1 -7 0 368.96 22.00 -1 -7 0 332.37 20.90 1 -7 0 359.56 21.30 1 -7 0 360.96 21.90 -1 -7 0 370.46 22.30 -1 7 0 349.17 21.40 1 7 0 353.66 22.40 1 7 0 362.36 21.40 -1 7 0 378.46 22.20 -1 7 0 382.06 22.10 1 7 0 368.36 20.80 -2 -7 0 195.88 12.60 2 -7 0 189.58 12.40 -2 -7 0 172.88 11.70 2 -7 0 174.88 12.00 2 -7 0 187.28 12.70 2 -7 0 194.68 12.10 -2 -7 0 198.98 12.30 -2 7 0 200.88 13.90 2 7 0 190.18 11.70 2 7 0 175.18 12.30 -2 7 0 199.38 12.50 -3 -7 0 4.60 1.60 3 -7 0 4.20 1.80 3 -7 0 7.60 1.50 -3 -7 0 6.50 2.00 3 7 0 4.00 1.30 -3 7 0 7.10 2.90 3 7 0 5.10 2.20 -3 7 0 2.50 1.60 -4 -7 0 315.07 20.70 4 -7 0 295.17 20.30 -4 -7 0 311.17 19.40 4 7 0 321.97 19.70 -4 7 0 310.87 21.50 4 7 0 277.47 19.80 -5 -7 0 1.60 1.70 -5 -7 0 4.80 2.80 5 7 0 1.80 1.50 -6 -7 0 626.24 42.20 6 -7 0 680.93 42.00 6 7 0 683.23 41.00 -6 7 0 634.74 43.40 7 -7 0 14.00 4.00 -7 -7 0 14.40 4.40 -7 7 0 9.50 4.50 7 7 0 22.90 4.50 -8 -7 0 265.27 21.20 8 -7 0 233.98 20.00 8 7 0 256.77 19.40 -8 7 0 246.48 22.00 9 -7 0 -1.40 2.70 -9 -7 0 3.50 4.20 -9 7 0 -0.70 3.90 9 7 0 3.50 3.00 0 -8 0 666.53 39.10 0 -8 0 713.13 37.50 0 -8 0 726.73 38.00 0 8 0 673.83 40.10 0 8 0 628.84 37.50 0 8 0 575.54 38.10 1 -8 0 5.00 1.00 -1 -8 0 4.20 1.80 1 -8 0 2.80 1.30 1 -8 0 4.10 1.70 -1 -8 0 4.30 0.90 -1 8 0 6.40 2.00 1 8 0 4.30 1.10 1 8 0 5.20 0.80 1 8 0 8.60 2.50 -1 8 0 5.40 1.30 -1 8 0 4.40 1.60 -2 -8 0 269.37 17.80 2 -8 0 288.97 19.10 2 -8 0 311.97 18.50 2 -8 0 288.27 18.20 -2 -8 0 290.17 18.90 -2 8 0 319.47 19.50 -2 8 0 318.77 18.90 2 8 0 304.47 19.40 2 8 0 309.47 17.80 2 8 0 282.97 18.50 -3 -8 0 467.75 29.60 3 -8 0 526.65 28.90 3 -8 0 471.95 29.80 -3 -8 0 475.75 29.50 -3 8 0 473.45 30.60 3 8 0 479.35 30.10 3 8 0 494.05 28.90 -3 8 0 488.45 29.30 4 -8 0 328.57 22.00 -4 -8 0 331.57 21.20 4 -8 0 367.96 19.90 -4 -8 0 339.47 22.20 -4 8 0 327.87 19.90 4 8 0 289.57 21.60 -4 8 0 327.07 23.10 4 8 0 346.37 21.20 -5 -8 0 5.70 2.40 5 -8 0 5.10 3.30 -5 -8 0 2.80 3.10 5 8 0 6.80 2.50 -5 8 0 3.70 3.80 5 8 0 4.10 3.00 -6 -8 0 88.49 9.00 -6 -8 0 73.59 6.70 6 -8 0 86.29 9.00 -6 8 0 85.49 10.00 6 8 0 65.89 6.60 6 8 0 96.79 8.20 -7 -8 0 1.40 2.50 7 -8 0 1.70 2.40 -7 8 0 0.30 2.40 7 8 0 2.90 2.10 8 -8 0 78.09 11.30 -8 -8 0 82.59 10.10 8 8 0 105.29 10.10 -8 8 0 61.39 11.30 9 -8 0 11.60 4.60 -9 -8 0 9.60 4.40 -9 8 0 21.20 6.10 9 8 0 10.80 4.80 0 -9 0 0.40 1.30 0 -9 0 0.20 0.30 0 -9 0 -0.10 0.50 0 9 0 0.30 0.90 0 9 0 0.70 0.40 0 9 0 -0.80 1.30 1 -9 0 56.39 5.30 1 -9 0 79.29 6.10 -1 -9 0 73.79 6.30 -1 -9 0 62.09 4.50 1 -9 0 65.39 4.80 -1 9 0 81.89 6.30 1 9 0 69.29 5.10 1 9 0 69.59 4.80 1 9 0 71.19 4.40 -1 9 0 70.19 5.10 1 9 0 66.79 6.20 -1 9 0 70.99 5.80 -2 -9 0 16.90 3.10 2 -9 0 13.90 3.00 -2 -9 0 18.70 2.70 2 -9 0 16.40 2.80 -2 -9 0 10.90 1.90 -2 9 0 14.20 3.00 -2 9 0 20.20 3.90 2 9 0 13.30 1.90 2 9 0 15.70 3.50 3 -9 0 7.00 1.90 -3 -9 0 12.70 2.70 3 -9 0 7.50 2.20 -3 9 0 7.70 3.20 -3 9 0 12.00 2.80 3 9 0 10.10 2.00 3 9 0 2.80 2.30 -4 -9 0 25.90 4.60 4 -9 0 26.60 2.90 -4 -9 0 19.50 3.50 4 -9 0 21.80 4.40 4 9 0 22.70 3.60 -4 9 0 22.90 5.30 -4 9 0 23.20 3.00 5 -9 0 382.86 26.20 -5 9 0 401.46 27.70 5 9 0 388.46 24.90 6 -9 0 131.89 11.40 -6 -9 0 118.49 11.10 -6 -9 0 108.99 9.20 6 9 0 126.19 10.10 -6 9 0 105.39 12.10 6 9 0 103.99 9.90 -7 -9 0 7.30 3.20 7 -9 0 2.00 2.60 -7 9 0 7.50 3.70 7 9 0 2.40 2.00 -8 -9 0 37.80 7.70 8 -9 0 49.99 8.80 -8 9 0 48.40 9.70 8 9 0 56.49 7.80 9 -9 0 22.60 6.40 -9 -9 0 29.50 7.30 -9 9 0 33.40 7.80 9 9 0 39.20 6.80 0 -10 0 582.64 30.50 0 -10 0 522.85 32.50 0 10 0 522.75 32.70 0 10 0 497.25 31.40 0 10 0 550.54 30.70 -1 -10 0 106.29 9.20 1 -10 0 115.99 7.50 1 -10 0 126.49 8.80 -1 -10 0 103.39 6.80 1 -10 0 91.79 7.70 1 10 0 113.69 7.20 1 10 0 119.39 7.60 -1 10 0 117.49 8.80 1 10 0 109.49 6.70 -1 10 0 102.89 7.40 -1 10 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105.19 9.90 9 -13 0 61.59 10.80 -9 -13 0 89.29 12.60 -9 13 0 68.49 12.80 9 13 0 109.69 11.30 0 -14 0 1964.10 109.89 0 -14 0 2176.98 107.09 0 14 0 1592.94 107.99 0 14 0 1874.41 107.09 -1 -14 0 36.70 3.00 1 -14 0 43.30 3.30 -1 -14 0 36.40 4.90 1 -14 0 34.40 4.60 -1 14 0 37.50 3.50 1 14 0 45.20 3.70 1 14 0 39.80 2.90 -1 14 0 30.00 4.70 -2 -14 0 77.89 7.60 2 -14 0 77.49 7.20 2 14 0 75.69 5.80 -2 14 0 69.29 6.20 2 14 0 76.49 5.20 -2 14 0 85.29 7.70 3 -14 0 13.50 3.50 -3 -14 0 11.20 2.50 -3 -14 0 11.50 3.50 3 -14 0 11.00 3.00 -3 14 0 12.00 3.70 3 14 0 10.90 1.80 -4 -14 0 31.80 5.60 4 -14 0 26.20 4.50 4 -14 0 23.70 4.50 -4 -14 0 25.20 4.40 -4 14 0 31.10 6.00 4 14 0 26.70 3.10 -5 -14 0 15.60 4.00 5 -14 0 13.40 3.10 -5 -14 0 14.10 3.50 5 -14 0 7.50 2.80 -5 14 0 11.10 4.60 5 14 0 10.40 3.80 -6 -14 0 15.20 4.00 6 -14 0 15.50 4.20 -6 -14 0 13.80 4.10 -6 14 0 21.10 5.90 6 14 0 18.30 3.70 -7 -14 0 0.30 5.50 -7 -14 0 20.70 5.20 7 14 0 18.80 3.90 8 -14 0 26.40 6.80 -8 -14 0 34.70 7.60 -8 14 0 27.50 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19 5 58.59 8.90 6 19 -5 42.30 6.90 6 19 -5 53.29 5.00 -5 -19 5 35.80 8.90 5 -19 -5 15.90 4.60 -5 19 5 25.00 5.10 -5 19 5 31.70 5.60 5 19 -5 23.40 4.60 5 19 -5 22.70 2.60 -4 -19 5 45.70 10.10 4 -19 -5 48.20 8.40 -4 19 5 39.20 6.30 4 19 -5 46.80 3.10 -4 19 5 50.09 6.80 4 19 -5 53.49 5.70 4 19 -5 40.20 3.40 -3 -19 5 78.09 10.30 3 -19 -5 69.89 9.30 -3 19 5 88.29 7.30 -3 19 5 67.59 7.20 3 19 -5 82.09 7.50 2 -19 -5 46.30 9.00 2 -19 -5 55.39 4.20 -2 -19 5 48.20 9.70 2 19 -5 53.99 6.10 -2 19 5 48.10 5.30 -2 19 5 47.20 4.70 1 -19 -5 3.70 3.30 -1 19 5 0.10 1.40 -1 19 5 0.80 0.80 -1 19 5 1.60 1.30 0 -19 -5 19.60 7.10 0 -19 5 47.60 9.60 0 19 -5 30.60 6.80 0 19 5 34.70 3.20 0 19 5 33.70 3.70 0 19 5 29.30 3.00 1 -19 5 5.30 3.90 1 -19 5 -0.10 0.70 1 -19 5 -1.50 1.00 -1 -19 -5 -1.50 2.50 -1 19 -5 0.90 2.50 1 19 5 -0.10 0.90 1 19 5 3.20 1.90 1 19 5 1.90 1.30 -2 -19 -5 141.69 14.40 2 -19 5 127.79 14.80 2 -19 5 135.59 9.80 2 19 5 167.78 10.60 -2 19 -5 146.19 14.00 2 19 5 143.89 9.60 3 -19 5 8.50 2.70 -3 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20 -5 33.00 5.30 4 20 -5 28.70 2.50 4 20 -5 34.00 2.20 -4 20 5 26.60 5.30 -4 20 5 41.10 5.70 -3 -20 5 89.49 11.10 3 -20 -5 81.29 10.10 3 20 -5 75.69 7.20 -3 20 5 67.89 6.70 -3 20 5 62.89 6.80 2 -20 -5 2.90 3.30 2 -20 -5 3.30 1.00 -2 -20 5 1.40 3.50 2 20 -5 2.60 2.10 -2 20 5 2.60 2.00 1 -20 -5 41.80 8.60 -1 -20 5 32.50 7.60 1 20 -5 20.80 4.90 -1 20 5 29.90 3.50 -1 20 5 33.20 2.90 -1 20 5 32.30 4.50 0 -20 -5 121.79 12.70 0 -20 5 105.69 12.50 0 20 5 105.59 8.00 0 20 -5 89.99 10.00 0 20 5 98.19 7.00 -1 -20 -5 16.50 6.00 1 -20 5 3.90 1.10 1 20 5 1.80 1.20 -1 20 -5 6.90 3.60 1 20 5 4.00 2.20 1 20 5 7.80 2.00 2 -20 5 237.08 16.30 -2 -20 -5 259.17 21.60 2 20 5 264.17 16.30 2 20 5 287.87 17.10 -2 20 -5 259.27 21.10 3 -20 5 26.10 4.10 3 -20 5 26.20 8.30 -3 -20 -5 27.90 6.00 -3 20 -5 23.10 7.00 3 20 5 27.50 3.20 3 20 5 24.80 3.70 -4 -20 -5 45.60 8.40 -4 -20 -5 46.40 6.70 4 -20 5 38.50 10.20 4 -20 5 35.90 5.70 4 20 5 42.20 4.80 -4 20 -5 43.90 9.10 -5 -20 -5 12.00 3.50 5 -20 5 11.20 7.30 -5 -20 -5 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5.90 3.10 -7 22 5 14.50 5.10 6 -22 -5 -2.00 3.70 6 -22 -5 5.80 3.70 -6 -22 5 9.80 5.90 -6 22 5 5.10 4.20 6 22 -5 6.60 1.70 6 22 -5 2.90 2.10 5 -22 -5 69.99 9.10 -5 -22 5 69.59 12.90 -5 22 5 69.99 8.50 -5 22 5 79.69 8.70 5 22 -5 80.89 8.20 5 22 -5 81.09 5.70 4 -22 -5 6.40 3.60 -4 -22 5 4.00 4.10 4 22 -5 0.60 1.60 -4 22 5 2.70 2.10 -4 22 5 4.40 2.80 3 -22 -5 2.30 3.00 -3 -22 5 0.00 2.80 3 22 -5 0.20 1.60 -3 22 5 1.80 2.00 -3 22 5 0.70 1.60 2 -22 -5 2.00 2.90 -2 -22 5 -3.10 2.40 2 22 -5 2.60 2.10 -2 22 5 -0.70 1.30 -2 22 5 0.20 2.10 1 -22 -5 27.10 7.60 -1 -22 5 9.00 4.90 1 22 -5 16.20 4.60 -1 22 5 21.40 3.80 -1 22 5 19.00 2.40 -1 22 5 19.20 3.20 0 -22 -5 -3.10 3.00 0 -22 5 3.80 3.70 0 22 -5 2.50 2.90 0 22 5 5.20 2.00 0 22 5 4.30 1.90 0 22 5 2.20 1.30 1 -22 5 5.70 1.20 -1 -22 -5 7.20 4.40 1 -22 5 12.80 4.60 1 -22 5 5.30 1.40 -1 22 -5 5.00 3.90 1 22 5 8.00 2.30 -2 -22 -5 76.29 12.30 2 -22 5 96.69 11.90 2 -22 5 81.99 6.40 2 22 5 79.99 6.40 -2 22 -5 75.89 9.80 2 22 5 79.89 6.80 -3 -22 -5 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29.00 5.60 -2 -23 5 14.10 5.10 -2 23 5 9.20 2.90 -2 23 5 12.20 3.00 2 23 -5 14.30 4.20 -1 -23 5 52.69 10.40 1 -23 -5 46.10 8.80 -1 23 5 48.70 4.30 -1 23 5 49.90 4.90 1 23 -5 40.60 7.50 -1 23 5 39.80 4.90 0 -23 5 83.89 13.60 0 -23 -5 87.09 11.10 0 23 5 80.39 6.80 0 23 5 67.89 6.10 0 23 -5 72.89 9.00 0 23 5 78.69 6.40 1 -23 5 2.20 4.40 1 -23 5 2.50 0.90 -1 -23 -5 2.40 3.40 1 -23 5 2.90 0.90 1 23 5 0.90 1.60 1 23 5 1.20 1.30 -1 23 -5 6.40 3.70 2 -23 5 32.60 3.60 2 -23 5 41.70 9.90 -2 -23 -5 37.80 8.30 -2 23 -5 34.70 8.00 2 23 5 33.90 3.80 2 23 5 36.00 4.00 3 -23 5 55.49 5.60 3 -23 5 58.19 11.60 -3 -23 -5 62.99 10.70 3 23 5 55.69 5.30 3 23 5 61.29 5.60 -3 23 -5 45.60 9.10 4 -23 5 32.60 5.10 4 -23 5 43.10 10.80 -4 -23 -5 44.80 8.30 -4 23 -5 49.90 10.00 4 23 5 42.70 4.70 4 23 5 32.60 5.00 5 -23 5 75.59 8.40 5 -23 5 92.59 15.70 -5 -23 -5 92.09 11.70 5 23 5 82.39 8.10 -5 23 -5 89.39 14.40 5 23 5 94.19 8.20 -6 -23 -5 22.40 8.10 6 -23 5 21.50 5.00 6 23 5 28.20 5.10 6 23 5 20.40 5.00 -6 23 -5 37.80 8.80 7 23 5 1.40 3.30 7 23 5 -1.80 4.60 -7 23 -5 2.10 10.40 8 -24 -5 39.50 8.70 8 24 -5 58.09 9.40 -8 24 5 56.59 10.10 7 -24 -5 0.80 4.00 -7 24 5 10.00 4.60 7 24 -5 -1.10 2.50 -6 -24 5 39.10 10.00 6 -24 -5 24.00 5.80 6 -24 -5 16.40 5.80 6 24 -5 25.20 5.80 -6 24 5 33.20 6.40 5 -24 -5 14.90 5.10 -5 -24 5 13.20 5.70 5 24 -5 14.10 4.00 -5 24 5 11.30 4.10 -5 24 5 13.30 4.60 -4 -24 5 5.30 4.30 4 -24 -5 -2.30 3.40 -4 24 5 -2.40 1.90 4 24 -5 1.80 2.20 -4 24 5 6.80 3.30 -3 -24 5 13.50 6.30 3 -24 -5 8.10 4.00 -3 24 5 14.80 3.80 3 24 -5 16.00 3.90 -3 24 5 12.20 3.70 -2 -24 5 92.89 14.50 2 -24 -5 104.49 11.90 -2 24 5 93.89 7.80 2 24 -5 75.19 8.90 -2 24 5 82.99 8.00 -1 -24 5 3.40 3.80 1 -24 -5 8.60 4.90 1 24 -5 4.80 2.90 -1 24 5 4.50 2.10 -1 24 5 6.30 2.40 0 -24 5 96.39 14.90 0 -24 -5 72.49 11.60 0 24 5 69.69 6.70 0 24 -5 83.19 9.60 0 24 5 78.79 6.80 0 24 5 68.69 8.10 1 -24 5 26.90 2.10 -1 -24 -5 13.30 6.30 1 -24 5 26.10 7.70 1 -24 5 25.10 2.10 -1 24 -5 38.50 8.10 1 24 5 16.80 3.10 1 24 5 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10.60 2 -12 -9 275.47 26.00 -2 -12 9 300.67 17.40 -2 -12 9 298.97 27.80 2 12 -9 305.27 21.20 -2 12 9 284.47 19.50 2 12 -9 282.77 17.20 1 -12 -9 4.20 5.20 -1 -12 9 2.90 5.60 -1 -12 9 7.80 1.40 1 12 -9 7.90 1.70 -1 12 9 8.30 2.30 1 12 -9 3.30 3.00 0 -12 -9 4.20 5.00 0 -12 9 -0.20 5.10 0 -12 9 0.90 0.90 0 12 9 1.60 1.60 0 12 -9 0.00 3.00 -1 -12 -9 4.80 4.90 1 -12 9 1.30 5.40 1 -12 9 6.80 1.40 1 12 9 9.00 2.30 -1 12 -9 13.60 4.80 -2 -12 -9 5.70 6.10 2 -12 9 14.10 7.70 2 -12 9 18.20 2.70 -2 12 -9 17.20 6.40 2 12 9 15.90 3.30 -3 -12 -9 7.80 2.60 3 -12 9 2.50 6.90 -3 -12 -9 15.60 5.80 3 -12 9 9.20 2.20 -3 12 -9 7.40 4.70 3 12 9 5.00 1.80 4 -12 9 121.29 9.80 -4 -12 -9 121.19 10.60 -4 -12 -9 126.49 14.40 4 12 9 131.39 10.40 -4 12 -9 128.69 16.60 5 -12 9 11.50 3.00 -5 -12 -9 1.10 7.00 -5 -12 -9 5.10 3.30 5 12 9 10.10 2.90 -5 12 -9 5.40 4.70 6 -12 9 12.60 4.00 -6 -12 -9 2.90 5.10 6 12 9 6.10 4.20 -6 12 -9 7.70 6.40 9 -13 -9 0.80 4.70 -9 13 9 -9.00 4.50 9 13 -9 3.10 2.70 -8 -13 9 53.19 16.00 8 -13 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7.60 9 -4 -10 2.80 4.20 -9 -4 10 2.30 3.30 9 4 -10 -0.90 4.20 -9 4 10 -0.40 3.30 8 -4 -10 34.10 10.30 8 -4 -10 43.50 8.20 -8 -4 10 40.40 6.90 8 4 -10 53.09 11.10 7 -4 -10 10.10 4.30 7 -4 -10 14.50 6.60 -7 4 10 17.20 3.80 7 4 -10 16.90 4.20 7 4 -10 15.80 7.90 7 4 -10 13.60 4.70 6 -4 -10 13.90 6.20 -6 -4 10 -6.70 6.40 -6 4 10 13.10 3.80 6 4 -10 9.40 3.30 6 4 -10 19.50 4.10 -6 4 10 19.40 3.60 -5 -4 10 7.90 2.70 5 -4 -10 9.30 6.60 5 -4 -10 3.60 1.70 -5 -4 10 -5.10 5.40 5 4 -10 4.20 1.70 -5 4 10 6.80 2.60 -4 -4 10 5.90 7.00 -4 -4 10 1.30 1.40 4 -4 -10 -0.90 4.50 4 -4 -10 1.40 1.20 -4 4 10 -1.00 1.40 4 4 -10 0.60 1.10 3 -4 -10 7.80 5.50 -3 -4 10 0.40 1.00 3 -4 -10 -0.10 1.50 -3 -4 10 1.60 4.60 -3 4 10 0.90 2.70 3 4 -10 2.70 2.10 2 -4 -10 40.90 3.80 -2 -4 10 38.90 3.90 2 -4 -10 36.10 4.20 -2 -4 10 43.00 12.20 2 -4 -10 50.79 11.80 -2 4 10 38.40 4.50 2 4 -10 33.30 5.70 1 -4 -10 12.20 5.70 1 -4 -10 14.10 3.00 -1 -4 10 12.20 6.30 -1 -4 10 11.00 2.20 1 -4 -10 9.00 1.80 1 4 -10 12.10 3.60 0 -4 10 196.18 12.00 0 -4 -10 177.78 19.80 0 -4 10 144.69 23.50 0 4 -10 177.58 14.40 0 4 10 167.08 11.30 0 4 10 179.78 12.30 -1 -4 -10 4.10 2.70 1 -4 10 4.50 6.00 -1 -4 -10 3.70 4.70 -1 4 -10 -4.60 2.80 1 4 10 3.60 1.50 -2 -4 -10 1.40 5.40 -2 -4 -10 1.80 2.70 2 -4 10 2.10 1.20 -2 4 -10 0.60 5.00 -2 4 -10 -1.70 3.00 2 4 10 0.10 1.10 -3 -4 -10 3.40 3.40 3 -4 10 1.90 1.20 -3 -4 -10 -4.60 4.70 3 4 10 0.70 1.50 -3 4 -10 1.60 3.70 -3 4 -10 3.20 6.80 -4 -4 -10 89.89 10.50 -4 -4 -10 56.69 11.60 4 -4 10 76.19 7.30 -4 4 -10 66.09 11.70 -4 4 -10 82.59 14.50 4 4 10 73.39 7.10 -5 -4 -10 1.30 3.60 5 -4 10 3.30 2.30 5 4 10 8.20 2.80 -5 4 -10 5.10 5.50 -6 -4 -10 8.10 5.70 6 -4 10 4.50 4.20 -6 4 -10 9.70 6.40 6 4 10 10.80 3.30 10 5 -10 -13.40 4.90 -10 5 10 1.50 4.70 -9 -5 10 22.30 5.00 9 -5 -10 2.50 4.60 9 5 -10 27.40 6.30 -9 5 10 20.10 5.90 8 -5 -10 3.10 3.90 -8 -5 10 1.10 2.20 8 -5 -10 -13.60 5.90 8 5 -10 8.90 7.10 8 5 -10 4.20 5.80 7 -5 -10 19.60 8.10 7 -5 -10 14.10 4.50 7 5 -10 9.60 6.80 -7 5 10 12.60 3.60 7 5 -10 1.00 3.40 7 5 -10 16.70 3.90 -6 -5 10 18.40 10.80 6 -5 -10 13.30 6.80 6 5 -10 15.80 4.30 6 5 -10 11.60 3.30 -6 5 10 13.80 3.10 -6 5 10 16.40 4.70 5 -5 -10 2.80 1.80 -5 -5 10 11.70 6.00 5 -5 -10 6.80 6.50 5 5 -10 1.90 1.80 -5 5 10 4.20 2.60 4 -5 -10 9.70 6.40 4 -5 -10 23.20 3.40 -4 -5 10 20.40 3.80 -4 -5 10 23.30 9.30 4 5 -10 25.30 4.20 -4 5 10 16.90 4.00 -3 -5 10 38.90 11.70 3 -5 -10 46.30 11.50 -3 -5 10 31.10 3.70 3 5 -10 33.10 5.20 -3 5 10 29.80 4.90 2 -5 -10 32.70 3.30 -2 -5 10 28.10 3.30 2 -5 -10 34.50 10.10 2 -5 -10 30.50 3.50 -2 -5 10 34.70 10.70 2 5 -10 21.80 4.70 -2 5 10 20.40 5.80 1 -5 -10 430.56 26.30 1 -5 -10 480.35 37.50 -1 -5 10 406.26 37.70 -1 -5 10 445.66 27.10 1 -5 -10 481.25 26.90 1 5 -10 474.55 29.90 -1 5 10 442.56 27.80 0 -5 -10 2.90 1.80 0 -5 -10 4.60 5.00 0 -5 10 2.30 4.80 0 -5 10 1.40 1.10 0 5 -10 2.80 3.10 0 5 10 2.70 1.50 -1 -5 -10 24.10 9.20 -1 -5 -10 18.10 3.70 1 -5 10 12.80 7.70 1 -5 10 19.80 3.00 -1 5 -10 24.40 5.90 1 5 10 15.90 3.10 -2 -5 -10 11.90 3.50 2 -5 10 4.00 1.60 -2 -5 -10 0.40 4.90 -2 5 -10 -2.80 4.70 -2 5 -10 0.50 3.40 2 5 10 7.90 2.00 3 -5 10 121.89 9.30 -3 -5 -10 109.29 11.90 -3 -5 -10 109.99 16.80 -3 5 -10 122.69 16.00 -3 5 -10 112.79 12.70 3 5 10 126.99 9.60 -4 -5 -10 14.70 8.10 4 -5 10 18.40 3.50 -4 -5 -10 14.70 5.10 4 5 10 18.40 3.70 -4 5 -10 8.60 7.30 -4 5 -10 9.40 4.40 -5 -5 -10 26.30 6.60 5 -5 10 25.60 4.70 5 5 10 33.30 5.80 -5 5 -10 35.60 8.80 6 -5 10 3.40 4.50 -6 -5 -10 -0.40 5.00 6 5 10 1.60 2.60 -6 5 -10 17.70 7.00 -10 6 10 68.59 10.70 9 -6 -10 34.50 7.60 9 6 -10 37.50 8.00 -9 6 10 55.09 8.40 8 -6 -10 -0.90 6.50 8 -6 -10 6.50 3.70 8 6 -10 2.50 2.90 8 6 -10 9.70 7.30 8 6 -10 6.50 4.20 7 -6 -10 23.80 6.70 -7 -6 10 29.30 11.00 7 -6 -10 16.30 8.00 7 6 -10 22.50 5.00 -7 6 10 33.20 5.30 7 6 -10 24.20 4.90 6 -6 -10 6.90 6.50 -6 -6 10 4.30 7.20 6 6 -10 12.70 3.20 -6 6 10 10.30 3.40 6 6 -10 3.50 3.00 -6 6 10 13.40 3.10 5 -6 -10 169.18 18.90 5 -6 -10 178.18 11.60 -5 -6 10 164.88 20.20 -5 6 10 159.28 13.40 5 6 -10 164.78 12.50 5 6 -10 139.69 12.40 4 -6 -10 -0.70 1.00 4 -6 -10 -1.30 4.90 -4 -6 10 2.00 4.90 -4 -6 10 3.80 1.60 4 6 -10 1.20 1.90 -4 6 10 1.00 1.60 -3 -6 10 94.69 18.00 3 -6 -10 134.29 16.10 3 -6 -10 102.49 7.90 -3 -6 10 102.29 8.30 3 -6 -10 121.39 8.00 3 6 -10 105.89 9.50 -3 6 10 103.89 9.10 2 -6 -10 4.30 4.40 -2 -6 10 12.20 2.40 -2 -6 10 12.10 7.20 2 -6 -10 11.60 1.70 2 -6 -10 10.50 2.00 2 6 -10 7.20 3.10 -2 6 10 13.80 3.00 1 -6 -10 88.29 5.80 -1 -6 10 86.69 6.70 1 -6 -10 92.69 6.00 -1 -6 10 119.79 20.40 1 -6 -10 124.79 19.20 -1 6 10 89.09 7.50 1 6 -10 95.79 9.30 0 -6 -10 281.77 16.60 0 -6 10 260.27 27.90 0 -6 10 284.97 17.50 0 -6 -10 269.37 25.90 0 -6 -10 269.57 17.30 0 6 10 297.27 18.40 0 6 -10 292.07 20.80 -1 -6 -10 8.10 2.60 1 -6 10 2.80 5.10 -1 -6 -10 7.90 6.40 1 -6 10 5.10 1.40 1 6 10 3.10 1.50 -2 -6 -10 108.79 9.50 -2 -6 -10 103.19 17.70 2 -6 10 108.89 8.20 2 6 10 110.59 8.70 -2 6 -10 107.39 12.10 -2 6 -10 110.09 17.60 -3 -6 -10 51.39 11.50 3 -6 10 53.89 5.20 -3 -6 -10 42.70 7.20 -3 6 -10 40.20 8.50 3 6 10 61.69 5.80 -3 6 -10 48.10 11.60 -4 -6 -10 2.00 3.50 -4 -6 -10 7.60 7.00 4 -6 10 1.30 1.70 4 6 10 4.70 1.90 -4 6 -10 -0.50 6.40 -4 6 -10 1.00 4.90 5 -6 10 49.99 5.80 -5 -6 -10 47.00 8.10 -5 -6 -10 41.10 11.00 5 6 10 46.00 6.20 -5 6 -10 36.30 9.40 -6 -6 -10 12.10 6.40 6 -6 10 19.70 6.30 6 6 10 14.60 4.00 -6 6 -10 27.50 8.80 9 -7 -10 1.80 4.00 -9 7 10 13.40 5.10 9 7 -10 2.10 4.10 9 7 -10 9.50 3.10 8 -7 -10 -4.80 6.30 8 -7 -10 10.40 4.90 8 7 -10 5.90 3.20 8 7 -10 1.60 4.10 8 7 -10 17.30 8.30 -8 7 10 14.30 5.40 7 -7 -10 24.60 9.90 7 -7 -10 36.40 10.60 -7 -7 10 28.30 10.20 -7 7 10 44.10 6.20 7 7 -10 34.20 6.40 7 7 -10 34.80 6.00 -6 -7 10 84.69 17.70 6 -7 -10 85.59 15.30 6 7 -10 98.69 8.80 6 7 -10 95.99 9.40 -6 7 10 109.29 8.70 -6 7 10 84.69 9.60 5 -7 -10 7.30 2.20 5 -7 -10 7.70 5.90 -5 -7 10 0.90 5.90 -5 7 10 12.70 3.60 5 7 -10 7.40 2.60 5 7 -10 7.40 2.50 4 -7 -10 245.48 23.80 -4 -7 10 237.38 26.30 4 -7 -10 264.27 15.40 -4 -7 10 212.28 15.90 -4 7 10 219.98 17.10 4 7 -10 257.77 17.10 3 -7 -10 2.70 4.10 -3 -7 10 3.60 1.60 3 -7 -10 1.80 1.40 -3 -7 10 -1.20 4.70 3 7 -10 -1.10 1.30 -3 7 10 2.70 1.90 2 -7 -10 70.79 14.40 -2 -7 10 80.09 6.50 -2 -7 10 102.29 18.50 -2 7 10 92.99 7.70 2 7 -10 82.19 8.50 -1 -7 10 16.80 2.60 -1 -7 10 10.00 6.90 1 7 -10 11.80 4.00 -1 7 10 16.30 3.00 0 -7 -10 2.60 0.80 0 -7 10 3.40 1.30 0 -7 -10 2.20 3.50 0 -7 10 4.50 7.30 0 -7 -10 4.20 1.20 0 7 -10 1.30 2.80 0 7 10 1.60 1.00 1 -7 10 3.50 1.30 1 -7 10 3.30 6.80 -1 -7 -10 0.70 5.40 -1 7 -10 4.90 3.60 1 7 10 -3.40 1.60 1 7 10 1.90 1.10 2 -7 10 175.28 11.90 -2 -7 -10 194.08 20.70 2 -7 10 160.38 25.10 -2 -7 -10 171.38 12.90 -2 7 -10 154.28 15.40 2 7 10 176.58 12.40 -3 -7 -10 2.10 2.50 -3 -7 -10 -1.30 4.80 3 -7 10 2.90 1.50 -3 7 -10 3.20 4.40 -3 7 -10 2.20 4.60 3 7 10 3.70 1.70 -4 -7 -10 76.99 13.10 4 -7 10 89.59 8.20 -4 -7 -10 92.99 9.90 -4 7 -10 102.89 15.40 4 7 10 95.69 8.50 -4 7 -10 100.59 14.20 -5 -7 -10 26.00 6.60 -5 -7 -10 28.00 10.00 5 -7 10 40.00 5.60 -5 7 -10 38.80 9.20 5 7 10 43.00 6.50 -6 -7 -10 11.30 5.80 6 -7 10 24.90 6.60 -6 7 -10 15.10 8.40 6 7 10 12.70 4.20 9 8 -10 50.49 8.20 9 8 -10 41.90 7.50 -9 8 10 27.90 6.60 8 -8 -10 15.30 5.40 8 -8 -10 19.40 8.10 8 8 -10 8.60 8.00 8 8 -10 12.40 3.90 -8 8 10 16.50 5.60 7 -8 -10 4.80 3.30 -7 -8 10 5.30 7.80 7 -8 -10 7.20 7.20 7 8 -10 8.30 3.40 -7 8 10 9.10 2.90 7 8 -10 8.10 4.00 6 -8 -10 11.90 6.00 -6 -8 10 17.50 7.80 -6 8 10 0.40 2.10 6 8 -10 10.30 3.50 6 8 -10 8.70 2.90 -5 -8 10 36.80 10.50 5 -8 -10 58.19 5.10 5 -8 -10 53.99 12.70 5 8 -10 51.59 6.00 5 8 -10 50.59 6.10 -5 8 10 54.39 7.90 -4 -8 10 64.49 15.40 4 -8 -10 56.59 12.80 4 -8 -10 90.49 6.00 -4 -8 10 68.49 6.60 4 8 -10 76.29 7.40 -4 8 10 64.19 7.60 -3 -8 10 196.18 23.80 3 -8 -10 233.38 14.10 3 -8 -10 250.57 14.20 3 -8 -10 240.28 23.60 -3 -8 10 231.18 15.10 3 8 -10 202.18 17.80 -3 8 10 226.48 16.40 -2 -8 10 20.30 9.00 -2 -8 10 29.10 3.00 2 -8 -10 21.50 7.90 -2 8 10 23.30 4.10 2 8 -10 26.90 5.40 -1 -8 10 12.30 5.10 -1 -8 10 23.40 3.10 1 -8 -10 20.00 8.40 -1 8 10 22.60 3.80 1 8 -10 27.80 5.50 0 -8 10 201.98 12.80 0 -8 10 146.09 20.50 0 -8 -10 225.88 22.30 0 8 -10 195.68 17.50 0 8 10 206.78 13.80 1 -8 10 5.50 1.50 -1 -8 -10 6.70 5.80 1 -8 10 -0.90 6.00 -1 -8 -10 2.10 1.50 1 8 10 4.10 1.70 -1 8 -10 5.90 3.60 1 8 10 3.50 2.50 -2 -8 -10 130.69 16.50 2 -8 10 107.09 21.00 2 -8 10 137.59 9.60 -2 -8 -10 135.89 10.40 -2 8 -10 124.99 13.50 2 8 10 130.79 10.10 3 -8 10 198.58 13.40 -3 -8 -10 194.78 14.80 -3 -8 -10 183.18 20.10 -3 8 -10 196.88 18.10 3 8 10 185.98 13.90 -3 8 -10 193.08 20.90 -4 -8 -10 96.29 10.50 -4 -8 -10 95.89 14.80 4 -8 10 115.59 9.20 -4 8 -10 94.29 15.30 4 8 10 113.49 9.50 -5 -8 -10 40.40 10.20 -5 -8 -10 53.19 8.00 5 -8 10 48.20 6.60 -5 8 -10 26.70 8.40 5 8 10 40.80 6.30 -6 -8 -10 18.20 6.00 9 9 -10 160.68 14.50 -9 9 10 146.69 14.10 -8 -9 10 7.90 10.60 8 -9 -10 6.80 3.90 8 -9 -10 18.20 7.60 8 9 -10 14.80 4.20 8 9 -10 14.70 4.10 -8 9 10 14.30 4.90 -7 -9 10 -2.40 6.30 7 -9 -10 -0.60 3.00 7 -9 -10 5.70 6.40 -7 9 10 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7.50 -1 -15 10 14.20 7.10 -1 -15 10 15.30 1.80 -1 15 10 11.70 3.00 1 15 -10 16.80 4.80 1 15 -10 17.30 2.10 0 -15 10 47.10 13.20 0 -15 10 42.10 3.40 0 -15 -10 47.30 10.90 0 15 10 33.10 5.10 0 15 -10 32.70 7.90 -1 -15 -10 28.40 9.20 1 -15 10 34.90 3.10 1 -15 10 37.30 11.40 -1 15 -10 34.60 7.80 1 15 10 27.90 4.50 -2 -15 -10 6.10 6.60 2 -15 10 5.50 7.10 2 -15 10 14.20 2.70 -2 15 -10 4.50 5.10 2 15 10 11.50 2.80 3 -15 10 -1.10 8.10 3 -15 10 11.40 2.70 -3 -15 -10 11.20 7.40 3 15 10 8.40 2.60 -3 15 -10 16.30 6.30 -4 -15 -10 108.89 16.30 4 -15 10 108.69 9.10 4 15 10 117.69 10.20 -4 15 -10 108.69 18.90 -4 15 -10 103.79 16.00 5 -15 10 33.60 5.10 -5 -15 -10 19.00 9.50 -5 15 -10 44.80 10.50 6 -15 10 2.10 3.40 -8 -16 10 8.20 12.60 8 -16 -10 9.20 4.60 8 16 -10 1.00 2.40 -8 16 10 -3.10 5.20 -7 -16 10 23.50 10.20 7 -16 -10 25.10 8.40 7 16 -10 31.80 6.50 -7 16 10 38.80 5.80 -7 16 10 41.60 7.80 6 -16 -10 -6.60 4.50 -6 -16 10 6.10 8.30 -6 16 10 2.10 2.60 -6 16 10 4.20 2.50 6 16 -10 3.90 2.50 5 -16 -10 14.70 6.40 -5 -16 10 10.60 7.50 -5 16 10 16.20 4.50 5 16 -10 9.60 3.50 -4 -16 10 29.70 10.40 4 -16 -10 30.90 9.80 -4 16 10 29.90 5.50 4 16 -10 30.50 5.90 3 -16 -10 183.68 20.30 -3 -16 10 153.88 20.30 -3 16 10 161.58 13.20 3 16 -10 149.49 14.00 2 -16 -10 4.50 4.20 -2 -16 10 8.80 6.10 -2 16 10 3.10 2.10 2 16 -10 3.00 2.70 -1 -16 10 -3.10 3.60 1 -16 -10 3.50 5.40 1 16 -10 5.60 2.90 -1 16 10 2.10 1.80 0 -16 -10 -0.50 4.50 0 -16 10 3.60 6.30 0 16 -10 4.40 4.10 0 16 10 0.40 1.40 1 -16 10 50.89 13.80 1 -16 10 42.30 3.80 -1 -16 -10 60.49 13.40 1 16 10 47.50 5.30 -1 16 -10 60.19 10.50 -2 -16 -10 -3.90 5.50 2 -16 10 6.00 1.50 2 -16 10 3.80 7.20 -2 16 -10 9.60 5.40 3 -16 10 2.90 1.80 -3 -16 -10 -1.20 5.50 3 -16 10 12.20 8.60 -3 16 -10 -1.20 4.50 3 16 10 5.50 2.40 -4 -16 -10 3.40 9.20 4 -16 10 2.10 2.10 -4 16 -10 3.30 6.10 4 16 10 3.80 2.30 5 -16 10 -0.50 2.20 -5 -16 -10 1.70 8.70 -5 16 -10 6.20 6.50 5 16 10 -1.60 2.20 -8 -17 10 3.40 12.30 8 17 -10 4.30 3.30 -7 -17 10 19.70 10.70 7 -17 -10 30.00 7.20 7 17 -10 23.30 5.20 -7 17 10 23.80 4.90 -7 17 10 14.60 5.00 -6 -17 10 20.00 11.50 6 -17 -10 12.50 7.50 -6 17 10 12.50 4.60 -6 17 10 22.40 3.80 6 17 -10 15.30 4.30 -5 -17 10 15.90 8.30 5 -17 -10 9.60 6.90 5 17 -10 14.70 4.40 -4 -17 10 59.29 14.60 4 -17 -10 44.30 11.40 -4 17 10 27.70 5.60 4 17 -10 33.80 6.30 3 -17 -10 35.50 9.60 -3 -17 10 41.40 11.70 3 17 -10 40.30 7.40 -3 17 10 41.30 6.30 -2 -17 10 4.60 5.00 2 -17 -10 4.20 4.80 -2 17 10 3.10 2.30 2 17 -10 2.90 3.20 -1 -17 10 309.27 30.30 1 -17 -10 307.87 28.50 1 17 -10 286.17 23.50 -1 17 10 310.87 20.80 0 -17 10 35.80 3.00 0 -17 10 26.00 10.90 0 -17 -10 39.80 10.90 0 17 -10 39.70 8.80 0 17 10 36.90 5.40 -1 -17 -10 39.00 10.50 1 -17 10 42.60 12.80 1 -17 10 35.60 3.30 1 17 10 35.80 5.60 -1 17 -10 33.10 8.20 2 -17 10 131.89 8.80 2 -17 10 111.49 21.50 -2 -17 -10 128.99 16.30 2 17 10 125.09 10.30 -2 17 -10 117.09 14.10 3 -17 10 33.50 4.10 3 -17 10 7.50 9.60 -3 -17 -10 45.40 11.90 -3 17 -10 31.50 9.00 3 17 10 28.00 5.00 4 -17 10 4.50 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1.30 11.60 -1 15 -14 50.19 10.10 -2 -15 -14 53.19 14.80 -2 15 -14 49.90 12.20 -2 15 -14 60.59 15.90 2 15 14 51.89 7.90 -3 -15 -14 -20.90 11.20 -3 15 -14 -16.60 17.70 -3 15 -14 1.60 7.30 -7 -16 14 48.10 19.30 -7 16 14 30.20 7.80 7 16 -14 34.90 7.70 6 -16 -14 5.20 9.80 -6 -16 14 -2.20 12.30 6 16 -14 -5.20 3.60 5 -16 -14 12.90 11.20 -5 -16 14 36.00 14.10 -5 16 14 41.10 7.80 5 16 -14 17.70 6.60 4 -16 -14 4.70 6.40 -4 -16 14 -7.10 10.00 -4 16 14 2.10 3.10 4 16 -14 -8.10 3.10 -3 -16 14 14.60 11.20 3 -16 -14 17.70 8.70 3 16 -14 22.10 7.10 -3 16 14 26.60 6.10 2 -16 -14 67.89 17.00 -2 -16 14 55.49 16.70 2 16 -14 65.79 11.60 -2 16 14 69.79 9.40 1 -16 -14 -4.50 5.70 -1 -16 14 10.10 9.90 -1 16 14 1.00 2.50 1 16 -14 4.70 5.70 0 -16 14 7.80 10.40 0 -16 -14 6.80 7.80 0 16 -14 12.80 6.50 1 -16 14 135.89 29.10 -1 -16 -14 171.18 26.50 -1 16 -14 141.39 17.70 1 16 14 169.48 13.60 2 16 14 1.00 2.90 -2 16 -14 1.80 7.50 -2 16 -14 10.80 11.20 -3 -16 -14 49.40 15.50 -3 16 -14 40.60 11.60 7 -17 -14 12.20 11.70 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-5 16 2.20 3.60 -1 -5 -16 3.60 10.70 -2 -5 -16 28.60 16.30 2 -5 16 49.20 8.40 -2 5 -16 30.40 17.30 2 5 16 52.79 10.50 7 -6 -16 22.90 14.10 -7 6 16 19.90 6.70 7 6 -16 32.80 15.90 6 -6 -16 -5.30 9.30 6 6 -16 11.40 10.90 -6 6 16 3.20 4.40 5 -6 -16 -1.40 11.50 -5 6 16 3.10 4.20 5 6 -16 -5.60 8.20 5 6 -16 14.60 6.00 4 -6 -16 12.40 8.50 -4 6 16 23.20 5.50 4 6 -16 2.90 8.50 4 6 -16 19.60 7.00 3 -6 -16 9.00 8.00 -3 -6 16 6.80 3.80 3 6 -16 -3.90 4.80 3 6 -16 15.70 10.90 -3 6 16 9.00 4.00 -2 -6 16 4.30 3.40 2 -6 -16 -9.20 7.80 2 6 -16 -5.30 9.50 -2 6 16 1.10 2.80 1 -6 -16 82.79 20.10 -1 -6 16 67.59 10.90 -1 6 16 70.99 8.20 1 6 -16 71.89 18.00 0 -6 16 8.90 3.90 0 -6 -16 3.20 9.90 0 6 16 14.00 4.40 0 6 -16 12.30 11.40 -1 -6 -16 -5.70 9.70 1 -6 16 -0.60 3.70 1 6 16 1.90 2.90 -1 6 -16 -17.40 9.20 2 -6 16 -2.80 7.30 -2 -6 -16 -11.60 11.60 -2 6 -16 -0.60 14.00 7 -7 -16 0.80 13.60 7 7 -16 17.70 15.40 -7 7 16 12.00 5.60 6 -7 -16 -7.20 9.90 -6 7 16 6.70 4.30 6 7 -16 5.60 10.40 6 7 -16 0.90 5.80 5 -7 -16 -1.80 10.90 5 7 -16 23.80 16.40 5 7 -16 10.30 5.40 -5 7 16 9.70 4.20 4 -7 -16 8.10 8.40 4 7 -16 21.30 7.30 -4 7 16 15.00 4.90 4 7 -16 24.60 12.20 3 -7 -16 28.70 10.20 3 7 -16 18.60 7.20 -3 7 16 25.30 5.70 3 7 -16 4.30 9.60 2 -7 -16 40.90 12.80 -2 -7 16 32.40 6.50 2 7 -16 31.70 16.00 -2 7 16 31.90 6.40 2 7 -16 22.50 7.20 -1 -7 16 4.40 3.60 1 -7 -16 -2.50 8.40 -1 7 16 -0.30 2.70 1 7 -16 10.70 11.00 1 7 -16 -8.00 5.70 0 -7 16 11.10 4.10 0 -7 -16 19.90 10.90 0 7 16 9.80 4.00 0 7 -16 1.70 10.00 1 -7 16 -1.10 3.50 -1 -7 -16 -5.80 9.70 -1 7 -16 -0.20 10.30 1 7 16 1.00 3.10 7 -8 -16 -7.40 12.10 -7 8 16 12.90 5.60 6 -8 -16 7.90 11.50 6 8 -16 12.40 6.90 6 8 -16 28.70 13.50 5 8 -16 17.50 6.60 -5 8 16 32.30 6.80 4 -8 -16 -2.30 8.10 4 8 -16 3.80 5.10 -4 8 16 2.30 3.40 4 8 -16 -2.80 6.10 3 -8 -16 -1.90 9.40 3 8 -16 -7.80 6.00 3 8 -16 -9.80 6.60 -3 8 16 -2.20 3.00 2 -8 -16 6.50 7.70 2 8 -16 4.40 6.10 2 8 -16 8.00 10.30 -2 8 16 14.00 4.50 1 -8 -16 14.60 10.70 1 8 -16 20.10 10.20 -1 8 16 12.80 4.20 0 8 -16 -3.20 8.20 0 8 16 3.00 2.80 0 8 -16 15.10 12.00 -1 -8 -16 12.00 11.10 1 8 16 2.90 3.10 -1 8 -16 7.10 11.70 7 -9 -16 49.99 24.90 7 9 -16 61.09 11.00 6 -9 -16 17.30 11.40 6 9 -16 24.10 12.10 -6 9 16 22.20 6.50 6 9 -16 8.80 6.50 5 9 -16 178.88 33.00 -5 9 16 108.89 11.90 4 -9 -16 -1.90 7.80 4 9 -16 0.40 5.70 -4 9 16 2.30 3.70 4 9 -16 -0.40 8.00 3 -9 -16 56.39 17.80 -3 9 16 74.69 9.70 3 9 -16 47.50 9.20 3 9 -16 74.29 19.40 2 -9 -16 1.90 8.20 -2 9 16 0.00 3.00 2 9 -16 -2.50 5.50 2 9 -16 3.20 8.80 1 -9 -16 -3.90 9.10 1 9 -16 13.20 6.60 -1 9 16 1.30 2.30 1 9 -16 2.90 9.20 0 -9 -16 -0.30 9.60 0 9 -16 -4.80 6.00 0 9 16 7.00 5.10 -1 -9 -16 2.70 11.30 1 9 16 2.20 3.00 -1 9 -16 -2.60 11.90 6 -10 -16 -5.60 9.30 -6 10 16 5.10 4.90 6 10 -16 4.40 5.90 6 10 -16 9.40 11.20 5 -10 -16 20.90 13.00 -5 10 16 16.30 5.50 5 10 -16 -4.70 5.20 4 -10 -16 3.00 9.20 -4 -10 16 7.80 13.30 -4 10 16 23.40 5.60 4 10 -16 22.20 7.10 -3 -10 16 1.90 11.10 3 -10 -16 22.20 12.30 3 10 -16 5.20 6.40 -3 10 16 23.40 5.40 2 -10 -16 16.50 10.70 2 10 -16 5.00 8.30 2 10 -16 4.30 6.60 -2 10 16 11.40 3.90 1 10 -16 38.80 17.00 1 10 -16 25.90 7.80 -1 10 16 22.60 5.10 0 -10 -16 13.40 9.30 0 10 16 10.00 6.10 0 10 -16 12.20 14.90 0 10 -16 -2.20 7.20 -1 -10 -16 1.20 9.70 1 10 16 5.30 3.50 -1 10 -16 0.90 11.10 6 -11 -16 7.10 11.10 -6 11 16 -2.70 4.50 6 11 -16 0.50 5.50 6 11 -16 -2.90 9.50 5 -11 -16 5.20 11.30 -5 -11 16 16.60 15.00 5 11 -16 21.70 7.70 4 11 -16 2.30 5.80 -4 11 16 2.60 3.30 -3 -11 16 0.90 12.60 3 -11 -16 15.80 11.90 -3 11 16 15.40 4.80 3 11 -16 8.30 6.00 2 -11 -16 4.70 8.50 -2 -11 16 2.30 14.00 -2 11 16 8.60 3.70 1 11 -16 6.50 7.00 -1 11 16 1.40 3.10 0 -11 -16 43.20 13.70 0 11 16 59.29 8.30 0 11 -16 42.50 14.90 0 11 -16 54.39 11.40 -1 -11 -16 5.70 11.50 -1 11 -16 -9.60 6.90 -1 11 -16 4.30 11.70 1 11 16 4.20 3.50 -6 -12 16 -20.90 14.50 6 -12 -16 27.10 14.50 -6 12 16 42.50 8.40 -5 -12 16 1.10 17.00 5 -12 -16 5.10 10.00 5 12 -16 5.40 6.10 -5 12 16 10.10 4.30 -4 -12 16 14.40 18.90 4 -12 -16 27.70 13.50 -4 12 16 28.90 6.30 4 12 -16 12.60 6.40 -3 12 16 0.40 3.30 3 12 -16 -6.80 4.90 -2 12 16 0.60 3.30 2 12 -16 -12.10 5.50 1 -12 -16 59.09 16.90 1 12 -16 95.79 13.80 0 -12 -16 9.50 11.60 0 12 16 12.10 4.40 0 12 -16 7.30 12.80 0 12 -16 21.20 8.20 -1 -12 -16 4.50 10.70 -1 12 -16 -15.80 9.60 -1 12 -16 -4.10 11.10 -6 -13 16 -15.50 18.40 6 -13 -16 -3.40 10.70 6 13 -16 -0.20 6.30 -6 13 16 8.20 5.60 -5 -13 16 63.29 22.60 5 -13 -16 83.89 18.90 -5 13 16 95.79 11.30 4 -13 -16 2.80 9.70 -4 -13 16 -1.10 12.20 4 13 -16 14.80 6.30 -3 -13 16 6.10 15.30 3 -13 -16 11.80 10.00 3 13 -16 17.10 7.40 -3 13 16 25.30 6.40 2 -13 -16 29.90 11.70 -2 -13 16 14.90 27.90 2 13 -16 39.00 9.90 -2 13 16 45.70 8.80 1 -13 -16 -12.90 9.40 -1 -13 16 -19.00 10.20 1 13 -16 -2.50 6.20 -1 13 16 11.80 5.30 0 -13 -16 16.50 12.00 0 13 -16 61.89 17.90 0 13 -16 63.29 11.60 0 13 16 49.10 7.70 -1 13 -16 -0.50 8.30 -1 13 -16 2.20 11.60 6 14 -16 -5.50 6.80 5 -14 -16 17.60 10.90 -5 -14 16 26.70 13.90 -5 14 16 21.00 5.80 5 14 -16 20.00 7.70 4 -14 -16 30.40 13.00 -4 -14 16 56.29 19.90 -4 14 16 19.70 5.70 4 14 -16 20.60 7.80 -3 -14 16 -6.20 11.00 3 -14 -16 19.30 10.80 3 14 -16 -8.70 5.50 2 -14 -16 84.29 20.00 -2 -14 16 91.09 22.70 2 14 -16 92.49 14.10 -1 -14 16 -25.50 12.00 1 -14 -16 0.70 8.50 -1 14 16 7.60 3.60 1 14 -16 1.20 7.20 0 -14 -16 20.00 11.80 0 14 16 1.40 3.20 0 14 -16 -5.30 6.60 0 14 -16 -17.00 8.90 -1 14 -16 -4.00 8.30 -1 14 -16 -8.10 18.70 6 15 -16 -5.50 6.00 5 -15 -16 1.90 10.90 -5 -15 16 -6.50 14.40 -5 15 16 4.60 4.60 -4 -15 16 13.60 14.30 4 -15 -16 6.60 11.20 4 15 -16 9.00 6.60 -4 15 16 4.60 4.50 3 -15 -16 -0.60 9.10 -3 -15 16 2.30 12.50 -3 15 16 0.60 3.40 3 15 -16 -6.30 6.10 2 -15 -16 10.00 9.40 -2 -15 16 36.70 18.00 2 15 -16 14.10 7.80 -2 15 16 24.50 6.00 1 -15 -16 7.10 8.00 -1 -15 16 -15.20 14.20 1 15 -16 -2.30 6.30 -1 15 16 7.60 4.10 0 -15 -16 -5.20 7.60 0 15 16 -2.90 2.90 5 -16 -16 -11.00 10.30 5 16 -16 -11.50 5.60 -5 16 16 6.20 5.40 4 -16 -16 -6.40 9.30 -4 -16 16 8.60 12.00 -4 16 16 -1.10 3.90 4 16 -16 5.00 7.00 -3 -16 16 23.20 13.70 3 -16 -16 13.20 10.90 -3 16 16 36.40 7.40 3 16 -16 22.30 8.80 2 -16 -16 -9.70 8.20 -2 -16 16 1.10 11.60 -2 16 16 0.80 3.60 2 16 -16 -1.50 7.10 1 -16 -16 152.08 25.80 -1 -16 16 123.79 26.90 1 16 -16 155.08 18.10 -1 16 16 139.59 13.30 0 -16 16 -11.00 14.10 0 16 -16 -10.50 7.00 5 17 -16 5.40 7.40 4 -17 -16 26.90 11.50 -4 -17 16 6.70 15.50 -4 17 16 12.10 4.90 3 -17 -16 -8.40 6.00 -3 -17 16 -6.20 13.00 3 17 -16 -11.80 5.90 -3 17 16 -5.60 2.80 -2 -17 16 23.90 14.00 2 -17 -16 25.80 13.30 2 17 -16 16.70 7.70 -2 17 16 15.20 4.90 1 -17 -16 -2.50 11.20 -1 -17 16 14.80 13.30 -1 17 16 7.30 4.10 0 17 -16 9.80 8.70 5 18 -16 -13.30 6.40 -4 18 16 34.60 10.80 4 18 -16 23.10 8.30 -3 -18 16 40.90 19.20 3 -18 -16 17.10 12.00 3 18 -16 19.00 9.40 -3 18 16 38.20 7.20 2 -18 -16 2.30 11.40 -2 -18 16 21.00 15.60 2 18 -16 19.40 10.90 -2 18 16 16.20 5.00 1 18 -16 31.10 10.80 4 19 -16 -2.60 6.90 3 19 -16 15.60 8.30 2 19 -16 2.10 7.20 1 19 -16 30.60 10.80 4 20 -16 19.70 12.10 3 20 -16 -14.80 6.70 2 20 -16 -4.30 6.90 -6 0 17 -8.40 5.70 5 0 -17 20.10 12.00 -5 0 17 24.90 6.40 -4 0 17 -2.60 4.30 4 0 -17 -13.00 6.60 -3 0 17 8.80 4.20 3 0 -17 2.90 9.30 2 0 -17 -10.60 6.90 -2 0 17 1.80 3.80 1 0 -17 37.70 11.40 -1 0 17 19.60 5.10 0 0 -17 -1.80 10.30 0 0 17 -2.40 3.80 6 -1 -17 2.80 17.80 6 1 -17 -5.70 16.40 -6 1 17 -3.80 6.20 -5 -1 17 5.00 5.70 5 -1 -17 -4.60 9.90 5 1 -17 32.30 14.00 -5 1 17 15.80 5.30 4 -1 -17 1.10 10.00 -4 -1 17 -0.40 3.90 4 1 -17 0.60 9.80 -4 1 17 6.50 5.10 3 -1 -17 -3.10 7.60 -3 -1 17 2.60 3.80 3 1 -17 -8.90 9.20 -3 1 17 1.80 4.10 2 -1 -17 -0.40 9.50 -2 -1 17 3.30 4.10 -2 1 17 0.00 3.50 2 1 -17 1.10 7.90 1 -1 -17 -4.50 8.20 -1 -1 17 -1.60 3.80 1 1 -17 1.10 10.60 -1 1 17 5.70 4.50 0 -1 -17 -5.60 9.00 0 -1 17 9.30 4.40 0 1 -17 10.80 12.30 5 -2 -17 2.80 8.30 -5 2 17 2.00 4.70 5 2 -17 -1.70 10.10 -4 -2 17 0.10 4.60 4 -2 -17 8.40 9.10 4 2 -17 -3.30 8.70 -4 2 17 -1.10 3.70 -3 -2 17 5.30 4.30 3 -2 -17 2.20 8.60 -3 2 17 -1.50 3.70 3 2 -17 7.20 9.10 -2 -2 17 45.80 6.80 2 -2 -17 52.79 17.60 -2 2 17 44.80 7.00 2 2 -17 61.69 19.50 1 -2 -17 -4.90 10.60 -1 -2 17 -2.50 4.20 1 2 -17 5.90 11.10 -1 2 17 -4.80 3.10 0 -2 -17 39.80 14.70 0 -2 17 59.39 8.30 0 2 -17 41.60 15.60 -6 3 17 -5.30 6.80 5 -3 -17 -2.90 9.50 5 3 -17 -0.40 10.80 -5 3 17 7.70 4.80 -4 -3 17 -4.00 6.50 4 -3 -17 -2.70 10.20 4 3 -17 -0.40 9.40 -4 3 17 5.20 4.50 3 -3 -17 41.70 14.80 -3 -3 17 30.90 6.80 3 3 -17 57.79 18.00 -3 3 17 40.20 7.10 2 -3 -17 25.60 13.50 -2 -3 17 33.20 6.50 -2 3 17 38.80 6.90 2 3 -17 38.80 15.20 -1 -3 17 -2.30 3.90 1 -3 -17 5.10 12.90 1 3 -17 -7.20 7.90 -1 3 17 3.80 3.80 0 -3 -17 -14.60 11.50 0 -3 17 6.40 4.60 0 3 -17 -9.60 9.00 0 3 17 -1.00 3.90 -6 4 17 -4.80 4.90 5 -4 -17 29.10 14.90 -5 4 17 38.60 7.60 5 4 -17 27.80 12.50 4 -4 -17 37.80 14.40 4 4 -17 28.40 12.30 -4 4 17 18.30 5.70 3 -4 -17 100.19 21.80 3 4 -17 108.29 22.90 -3 4 17 89.39 10.30 2 -4 -17 -6.90 8.40 -2 -4 17 7.00 5.40 2 4 -17 15.80 11.70 -2 4 17 12.50 4.10 1 -4 -17 -11.00 9.10 -1 -4 17 7.70 4.30 -1 4 17 1.10 3.70 1 4 -17 -4.20 8.00 0 -4 -17 30.80 13.70 0 -4 17 44.60 7.30 0 4 -17 37.80 15.40 0 4 17 38.80 6.70 -6 5 17 53.59 9.10 5 -5 -17 5.40 12.80 -5 5 17 2.00 5.00 5 5 -17 4.40 10.10 4 -5 -17 12.20 12.10 -4 5 17 29.80 6.60 4 5 -17 36.00 12.90 3 -5 -17 17.00 12.50 -3 5 17 8.40 4.30 3 5 -17 18.00 11.70 2 -5 -17 -1.00 9.30 2 5 -17 13.50 9.80 -2 5 17 2.10 3.70 1 -5 -17 47.70 16.40 -1 5 17 44.70 8.30 1 5 -17 53.39 17.50 0 -5 -17 -11.10 11.20 0 5 17 -6.20 3.00 0 5 -17 -6.90 9.50 -6 6 17 5.60 5.60 5 -6 -17 -5.10 9.40 5 6 -17 1.80 9.90 4 -6 -17 42.60 14.60 4 6 -17 37.60 13.20 -4 6 17 22.80 6.40 3 -6 -17 3.30 9.70 3 6 -17 6.70 10.00 -3 6 17 2.30 3.90 2 -6 -17 21.60 11.90 2 6 -17 80.19 20.20 -2 6 17 33.10 6.40 1 -6 -17 2.20 9.90 1 6 -17 -3.20 10.00 0 -6 -17 63.79 20.00 0 6 17 38.60 6.70 0 6 -17 38.10 14.20 -6 7 17 10.30 5.60 5 -7 -17 2.40 11.60 5 7 -17 -0.10 9.00 -5 7 17 4.90 4.40 4 -7 -17 -2.30 10.00 4 7 -17 7.40 10.40 -4 7 17 15.10 5.10 3 -7 -17 17.50 11.80 -3 7 17 15.80 5.30 3 7 -17 34.90 14.40 2 -7 -17 -0.60 9.90 2 7 -17 2.50 10.00 -2 7 17 6.30 4.50 1 -7 -17 68.89 17.70 1 7 -17 71.69 19.50 -1 7 17 63.19 8.90 0 7 -17 1.00 12.60 0 7 17 -5.10 3.30 5 -8 -17 21.80 14.20 -5 8 17 10.00 5.20 5 8 -17 12.00 13.20 4 -8 -17 8.70 9.00 4 8 -17 9.60 10.80 3 -8 -17 1.80 10.80 -3 8 17 6.20 5.60 3 8 -17 14.30 11.90 2 -8 -17 -4.70 8.40 2 8 -17 10.50 11.30 1 -8 -17 20.20 10.50 1 8 -17 9.60 10.00 -1 8 17 8.30 4.10 0 8 17 -4.80 3.20 -5 9 17 4.60 4.50 4 -9 -17 223.88 27.80 -4 9 17 195.08 18.10 4 9 -17 259.97 31.40 3 -9 -17 -5.20 7.50 3 9 -17 -3.80 10.50 -3 9 17 5.90 6.40 2 -9 -17 15.40 11.70 2 9 -17 -10.40 9.10 -2 9 17 17.40 5.20 1 -9 -17 -6.40 7.90 1 9 -17 -7.00 7.60 -1 9 17 2.50 3.60 -5 10 17 -3.10 4.20 4 -10 -17 -4.90 8.50 -4 10 17 -0.30 3.80 4 10 -17 14.00 10.10 3 -10 -17 36.60 14.00 -3 10 17 25.50 5.90 3 10 -17 11.50 13.20 2 -10 -17 69.89 17.60 -2 10 17 81.49 10.80 2 10 -17 78.99 20.30 1 -10 -17 2.40 9.80 1 10 -17 3.40 11.30 -1 10 17 4.00 3.80 -5 11 17 7.30 5.00 4 -11 -17 -5.50 8.40 4 11 -17 16.00 17.00 -4 11 17 17.40 6.10 3 -11 -17 43.90 14.90 -3 11 17 42.10 8.40 3 11 -17 66.39 17.90 2 -11 -17 9.30 10.90 -2 11 17 15.30 5.00 2 11 -17 2.40 10.20 -1 11 17 1.70 3.70 4 12 -17 -20.10 6.80 -4 12 17 3.80 4.80 3 12 -17 -5.50 7.80 3 12 -17 12.90 20.10 -3 12 17 22.40 6.20 -2 12 17 122.79 12.30 2 12 -17 116.69 29.00 -1 12 17 1.90 4.70 4 13 -17 1.20 7.90 -4 13 17 35.20 8.80 3 13 -17 -21.60 6.80 -3 13 17 4.20 4.20 -2 13 17 13.60 4.30 2 13 -17 -14.90 7.20 4 14 -17 -15.70 8.00 3 14 -17 -18.30 12.50 2 15 -17 -20.30 7.00 -3 0 18 0.80 5.60 -3 1 18 -0.40 6.70 -2 1 18 -3.70 7.80 -4 2 18 11.00 10.90 -3 2 18 2.70 8.40 -2 2 18 -3.70 4.90 -4 3 18 4.20 6.20 -3 3 18 7.70 4.60 -2 3 18 55.59 8.90 -4 4 18 3.00 5.40 -3 4 18 4.10 5.00 -2 4 18 9.90 5.00 -4 5 18 3.40 5.60 -3 5 18 47.50 8.60 -2 5 18 2.20 4.90 -3 6 18 177.28 15.80 -3 7 18 8.90 5.50 _computing_structure_solution 'SHELXT 2014/4 (Sheldrick, 2014)' ; _shelx_hkl_checksum 47487 _shelx_res_file ; TITL a_a.res in P2(1)/n a.res created by SHELXL-2018/3 at 14:23:55 on 24-Jun-2022 REM Old TITL a in P2(1)/n REM SHELXT solution in P2(1)/n REM R1 0.092, Rweak 0.004, Alpha 0.031, Orientation as input REM Formula found by SHELXT: C15 N3 O3 S CELL 0.71073 6.1202 25.213 10.5669 90 106.403 90 ZERR 4 0.0003 0.001 0.0004 0 0.002 0 LATT 1 SYMM 0.5-X,0.5+Y,0.5-Z SFAC C H N O S UNIT 60 92 12 12 4 L.S. 4 0 0 PLAN 2 SIZE 0.05 0.19 0.33 TEMP -173.1(2) CONF BOND $H list 4 fmap 2 53 acta MORE -1 REM REM REM WGHT 0.052700 0.484700 FVAR 0.51634 S1 5 0.547033 0.610259 0.544415 11.00000 0.01160 0.01244 = 0.01105 0.00045 0.00394 0.00005 O1 4 0.600397 0.567810 0.464512 11.00000 0.02732 0.01341 = 0.02319 -0.00225 0.01484 -0.00053 O2 4 0.303911 0.615443 0.529043 11.00000 0.01150 0.01912 = 0.02039 0.00094 0.00568 -0.00182 O3 4 0.681058 0.607282 0.682774 11.00000 0.01839 0.02175 = 0.01232 0.00458 0.00113 -0.00071 C9 1 0.629483 0.669721 0.480348 11.00000 0.01137 0.01193 = 0.01062 -0.00057 0.00275 -0.00037 C10 1 0.857927 0.683932 0.514287 11.00000 0.01184 0.01519 = 0.01496 0.00053 0.00148 0.00005 AFIX 43 H10 2 0.968608 0.662672 0.573953 11.00000 -1.20000 AFIX 0 C11 1 0.923712 0.729480 0.460399 11.00000 0.01348 0.01720 = 0.01686 -0.00106 0.00355 -0.00368 AFIX 43 H11 2 1.079648 0.739539 0.485620 11.00000 -1.20000 AFIX 0 C12 1 0.765506 0.760696 0.370100 11.00000 0.01934 0.01384 = 0.01257 -0.00038 0.00433 -0.00305 C13 1 0.536247 0.745696 0.336436 11.00000 0.01726 0.01591 = 0.01408 0.00298 0.00176 0.00076 AFIX 43 H13 2 0.425655 0.766489 0.275387 11.00000 -1.20000 AFIX 0 C14 1 0.468348 0.700587 0.391482 11.00000 0.01170 0.01719 = 0.01419 0.00205 0.00182 0.00067 AFIX 43 H14 2 0.312043 0.690897 0.368354 11.00000 -1.20000 AFIX 0 C15 1 0.841200 0.808533 0.308229 11.00000 0.03087 0.02016 = 0.01991 0.00349 0.00412 -0.00950 AFIX 137 H15A 2 0.985575 0.821692 0.366206 11.00000 -1.50000 H15B 2 0.725248 0.836369 0.295539 11.00000 -1.50000 H15C 2 0.862036 0.798670 0.222681 11.00000 -1.50000 AFIX 0 N1 3 0.970571 0.550476 0.203919 11.00000 0.01066 0.01257 = 0.00822 0.00006 0.00114 0.00018 N2 3 0.775664 0.521356 0.118961 11.00000 0.01114 0.01385 = 0.00817 -0.00106 0.00004 -0.00133 N3 3 0.546215 0.452512 0.149969 11.00000 0.01538 0.01494 = 0.01033 0.00142 0.00115 -0.00290 AFIX 93 H3A 2 0.459498 0.455162 0.068154 11.00000 -1.20000 H3B 2 0.515894 0.428443 0.202917 11.00000 -1.20000 AFIX 0 C1 1 0.723552 0.484969 0.193708 11.00000 0.01228 0.01209 = 0.00884 -0.00019 0.00235 0.00156 C2 1 0.876318 0.482233 0.332270 11.00000 0.01527 0.01434 = 0.00819 0.00171 0.00044 -0.00015 AFIX 23 H2A 2 0.919098 0.445227 0.359661 11.00000 -1.20000 H2B 2 0.805188 0.498907 0.395689 11.00000 -1.20000 AFIX 0 C3 1 1.078822 0.513939 0.318398 11.00000 0.01390 0.01517 = 0.01071 0.00261 -0.00119 0.00067 AFIX 23 H3C 2 1.150452 0.534303 0.399633 11.00000 -1.20000 H3D 2 1.194512 0.490660 0.297816 11.00000 -1.20000 AFIX 0 C4 1 0.886520 0.600599 0.254194 11.00000 0.01551 0.01238 = 0.01126 -0.00181 0.00415 0.00013 AFIX 23 H4A 2 1.015389 0.618103 0.318934 11.00000 -1.20000 H4B 2 0.771142 0.591209 0.299868 11.00000 -1.20000 AFIX 0 C5 1 0.782653 0.638852 0.142644 11.00000 0.01901 0.01438 = 0.01744 0.00293 0.00445 0.00295 AFIX 23 H5A 2 0.733354 0.671460 0.179011 11.00000 -1.20000 H5B 2 0.646660 0.622417 0.081279 11.00000 -1.20000 AFIX 0 C6 1 0.954458 0.653315 0.067381 11.00000 0.02015 0.01818 = 0.01904 0.00597 0.00476 -0.00127 AFIX 23 H6A 2 0.880513 0.676399 -0.008399 11.00000 -1.20000 H6B 2 1.083192 0.673146 0.126156 11.00000 -1.20000 AFIX 0 C7 1 1.043226 0.603166 0.017969 11.00000 0.01659 0.02428 = 0.01258 0.00292 0.00556 -0.00219 AFIX 23 H7A 2 0.917739 0.586222 -0.050324 11.00000 -1.20000 H7B 2 1.164122 0.612852 -0.023344 11.00000 -1.20000 AFIX 0 C8 1 1.138188 0.563874 0.128540 11.00000 0.01151 0.01959 = 0.01316 0.00051 0.00472 -0.00006 AFIX 23 H8A 2 1.181973 0.530931 0.090900 11.00000 -1.20000 H8B 2 1.277315 0.578954 0.190121 11.00000 -1.20000 AFIX 0 HKLF 4 REM a_a.res in P2(1)/n REM wR2 = 0.1288, GooF = S = 1.023, Restrained GooF = 1.023 for all data REM R1 = 0.0490 for 6080 Fo > 4sig(Fo) and 0.0799 for all 8355 data REM 200 parameters refined using 0 restraints END WGHT 0.0497 0.5443 REM Highest difference peak 0.570, deepest hole -0.585, 1-sigma level 0.081 Q1 1 0.5492 0.6823 0.4329 11.00000 0.05 0.57 Q2 1 0.9918 0.4995 0.3256 11.00000 0.05 0.52 ; _shelx_res_checksum 92559 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group S S1 0.54703(4) 0.61026(2) 0.54442(3) 0.01154(6) Uani d 1 . . O O1 0.60040(16) 0.56781(3) 0.46451(9) 0.01973(17) Uani d 1 . . O O2 0.30391(14) 0.61544(3) 0.52904(9) 0.01677(15) Uani d 1 . . O O3 0.68106(15) 0.60728(3) 0.68277(8) 0.01814(16) Uani d 1 . . C C9 0.62948(17) 0.66972(4) 0.48035(10) 0.01138(16) Uani d 1 . . C C10 0.85793(18) 0.68393(4) 0.51429(11) 0.01447(18) Uani d 1 . . H H10 0.968608 0.662672 0.573953 0.017 Uiso calc 1 . . C C11 0.92371(19) 0.72948(5) 0.46040(11) 0.01600(19) Uani d 1 . . H H11 1.079648 0.739539 0.485620 0.019 Uiso calc 1 . . C C12 0.7655(2) 0.76070(4) 0.37010(11) 0.01529(19) Uani d 1 . . C C13 0.53625(19) 0.74570(4) 0.33644(11) 0.01629(19) Uani d 1 . . H H13 0.425655 0.766489 0.275387 0.020 Uiso calc 1 . . C C14 0.46835(18) 0.70059(4) 0.39148(11) 0.01473(18) Uani d 1 . . H H14 0.312043 0.690897 0.368354 0.018 Uiso calc 1 . . C C15 0.8412(2) 0.80853(5) 0.30823(13) 0.0243(3) Uani d 1 . . H H15A 0.985575 0.821692 0.366206 0.036 Uiso calc 1 . . H H15B 0.725248 0.836369 0.295539 0.036 Uiso calc 1 . . H H15C 0.862036 0.798670 0.222681 0.036 Uiso calc 1 . . N N1 0.97057(15) 0.55048(3) 0.20392(8) 0.01080(14) Uani d 1 . . N N2 0.77566(15) 0.52136(4) 0.11896(8) 0.01160(15) Uani d 1 . . N N3 0.54622(16) 0.45251(4) 0.14997(9) 0.01406(16) Uani d 1 . . H H3A 0.459498 0.455162 0.068154 0.017 Uiso calc 1 . . H H3B 0.515894 0.428443 0.202917 0.017 Uiso calc 1 . . C C1 0.72355(17) 0.48497(4) 0.19371(10) 0.01120(16) Uani d 1 . . C C2 0.87632(18) 0.48223(4) 0.33227(10) 0.01319(17) Uani d 1 . . H H2A 0.919098 0.445227 0.359661 0.016 Uiso calc 1 . . H H2B 0.805188 0.498907 0.395689 0.016 Uiso calc 1 . . C C3 1.07882(18) 0.51394(4) 0.31840(10) 0.01422(18) Uani d 1 . . H H3C 1.150452 0.534303 0.399633 0.017 Uiso calc 1 . . H H3D 1.194512 0.490660 0.297816 0.017 Uiso calc 1 . . C C4 0.88652(18) 0.60060(4) 0.25419(10) 0.01297(17) Uani d 1 . . H H4A 1.015389 0.618103 0.318934 0.016 Uiso calc 1 . . H H4B 0.771142 0.591209 0.299868 0.016 Uiso calc 1 . . C C5 0.7827(2) 0.63885(4) 0.14264(12) 0.0171(2) Uani d 1 . . H H5A 0.733354 0.671460 0.179011 0.021 Uiso calc 1 . . H H5B 0.646660 0.622417 0.081279 0.021 Uiso calc 1 . . C C6 0.9545(2) 0.65332(5) 0.06738(12) 0.0193(2) Uani d 1 . . H H6A 0.880513 0.676399 -0.008399 0.023 Uiso calc 1 . . H H6B 1.083192 0.673146 0.126156 0.023 Uiso calc 1 . . C C7 1.0432(2) 0.60317(5) 0.01797(11) 0.0175(2) Uani d 1 . . H H7A 0.917739 0.586222 -0.050324 0.021 Uiso calc 1 . . H H7B 1.164122 0.612852 -0.023344 0.021 Uiso calc 1 . . C C8 1.13819(18) 0.56387(5) 0.12854(11) 0.01450(18) Uani d 1 . . H H8A 1.181973 0.530931 0.090900 0.017 Uiso calc 1 . . H H8B 1.277315 0.578954 0.190121 0.017 Uiso calc 1 . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 S1 0.01160(10) 0.01244(11) 0.01105(10) 0.00005(8) 0.00394(8) 0.00045(8) O1 0.0273(4) 0.0134(4) 0.0232(4) -0.0005(3) 0.0148(4) -0.0023(3) O2 0.0115(3) 0.0191(4) 0.0204(4) -0.0018(3) 0.0057(3) 0.0009(3) O3 0.0184(4) 0.0218(4) 0.0123(3) -0.0007(3) 0.0011(3) 0.0046(3) C9 0.0114(4) 0.0119(4) 0.0106(4) -0.0004(3) 0.0027(3) -0.0006(3) C10 0.0118(4) 0.0152(4) 0.0150(4) 0.0001(3) 0.0015(3) 0.0005(4) C11 0.0135(4) 0.0172(5) 0.0169(5) -0.0037(3) 0.0035(3) -0.0011(4) C12 0.0193(5) 0.0138(4) 0.0126(4) -0.0030(4) 0.0043(4) -0.0004(3) C13 0.0173(5) 0.0159(4) 0.0141(4) 0.0008(4) 0.0018(4) 0.0030(4) C14 0.0117(4) 0.0172(5) 0.0142(4) 0.0007(3) 0.0018(3) 0.0021(4) C15 0.0309(6) 0.0202(5) 0.0199(5) -0.0095(5) 0.0041(5) 0.0035(4) N1 0.0107(3) 0.0126(4) 0.0082(3) 0.0002(3) 0.0011(3) 0.0001(3) N2 0.0111(3) 0.0139(4) 0.0082(3) -0.0013(3) 0.0000(3) -0.0011(3) N3 0.0154(4) 0.0149(4) 0.0103(4) -0.0029(3) 0.0012(3) 0.0014(3) C1 0.0123(4) 0.0121(4) 0.0088(4) 0.0016(3) 0.0024(3) -0.0002(3) C2 0.0153(4) 0.0143(4) 0.0082(4) -0.0001(3) 0.0004(3) 0.0017(3) C3 0.0139(4) 0.0152(4) 0.0107(4) 0.0007(3) -0.0012(3) 0.0026(3) C4 0.0155(4) 0.0124(4) 0.0113(4) 0.0001(3) 0.0042(3) -0.0018(3) C5 0.0190(5) 0.0144(4) 0.0174(5) 0.0029(4) 0.0045(4) 0.0029(4) C6 0.0201(5) 0.0182(5) 0.0190(5) -0.0013(4) 0.0048(4) 0.0060(4) C7 0.0166(5) 0.0243(5) 0.0126(4) -0.0022(4) 0.0056(4) 0.0029(4) C8 0.0115(4) 0.0196(5) 0.0132(4) -0.0001(3) 0.0047(3) 0.0005(4) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 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 O1 S1 O2 . . 112.99(5) ? O1 S1 O3 . . 112.80(5) ? O1 S1 C9 . . 105.37(5) ? O2 S1 O3 . . 112.52(5) ? O2 S1 C9 . . 105.85(5) ? O3 S1 C9 . . 106.55(5) ? C10 C9 S1 . . 119.55(8) ? C10 C9 C14 . . 119.99(10) ? C14 C9 S1 . . 120.38(8) ? C9 C10 H10 . . 120.2 ? C9 C10 C11 . . 119.60(10) ? C11 C10 H10 . . 120.2 ? C10 C11 H11 . . 119.3 ? C10 C11 C12 . . 121.38(10) ? C12 C11 H11 . . 119.3 ? C11 C12 C13 . . 118.30(10) ? C11 C12 C15 . . 120.64(11) ? C13 C12 C15 . . 121.04(11) ? C12 C13 H13 . . 119.6 ? C14 C13 C12 . . 120.70(10) ? C14 C13 H13 . . 119.6 ? C9 C14 C13 . . 120.01(10) ? C9 C14 H14 . . 120.0 ? C13 C14 H14 . . 120.0 ? C12 C15 H15A . . 109.5 ? C12 C15 H15B . . 109.5 ? C12 C15 H15C . . 109.5 ? H15A C15 H15B . . 109.5 ? H15A C15 H15C . . 109.5 ? H15B C15 H15C . . 109.5 ? N2 N1 C3 . . 106.26(8) ? N2 N1 C4 . . 109.46(8) ? N2 N1 C8 . . 110.23(8) ? C4 N1 C3 . . 110.00(8) ? C8 N1 C3 . . 110.44(8) ? C8 N1 C4 . . 110.37(8) ? C1 N2 N1 . . 106.00(8) ? H3A N3 H3B . . 120.0 ? C1 N3 H3A . . 120.0 ? C1 N3 H3B . . 120.0 ? N2 C1 N3 . . 122.33(9) ? N2 C1 C2 . . 115.52(9) ? N3 C1 C2 . . 122.15(9) ? C1 C2 H2A . . 111.7 ? C1 C2 H2B . . 111.7 ? C1 C2 C3 . . 100.52(8) ? H2A C2 H2B . . 109.4 ? C3 C2 H2A . . 111.7 ? C3 C2 H2B . . 111.7 ? N1 C3 C2 . . 102.27(8) ? N1 C3 H3C . . 111.3 ? N1 C3 H3D . . 111.3 ? C2 C3 H3C . . 111.3 ? C2 C3 H3D . . 111.3 ? H3C C3 H3D . . 109.2 ? N1 C4 H4A . . 109.3 ? N1 C4 H4B . . 109.3 ? N1 C4 C5 . . 111.53(9) ? H4A C4 H4B . . 108.0 ? C5 C4 H4A . . 109.3 ? C5 C4 H4B . . 109.3 ? C4 C5 H5A . . 109.5 ? C4 C5 H5B . . 109.5 ? C4 C5 C6 . . 110.89(9) ? H5A C5 H5B . . 108.0 ? C6 C5 H5A . . 109.5 ? C6 C5 H5B . . 109.5 ? C5 C6 H6A . . 109.6 ? C5 C6 H6B . . 109.6 ? H6A C6 H6B . . 108.2 ? C7 C6 C5 . . 110.10(9) ? C7 C6 H6A . . 109.6 ? C7 C6 H6B . . 109.6 ? C6 C7 H7A . . 109.2 ? C6 C7 H7B . . 109.2 ? H7A C7 H7B . . 107.9 ? C8 C7 C6 . . 111.95(9) ? C8 C7 H7A . . 109.2 ? C8 C7 H7B . . 109.2 ? N1 C8 C7 . . 112.60(9) ? N1 C8 H8A . . 109.1 ? N1 C8 H8B . . 109.1 ? C7 C8 H8A . . 109.1 ? C7 C8 H8B . . 109.1 ? H8A C8 H8B . . 107.8 ? 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 S1 O1 . 1.4563(9) ? S1 O2 . 1.4564(9) ? S1 O3 . 1.4624(9) ? S1 C9 . 1.7758(11) ? C9 C10 . 1.3887(14) ? C9 C14 . 1.3917(14) ? C10 H10 . 0.9500 ? C10 C11 . 1.3909(16) ? C11 H11 . 0.9500 ? C11 C12 . 1.3949(16) ? C12 C13 . 1.3987(16) ? C12 C15 . 1.5059(16) ? C13 H13 . 0.9500 ? C13 C14 . 1.3932(16) ? C14 H14 . 0.9500 ? C15 H15A . 0.9800 ? C15 H15B . 0.9800 ? C15 H15C . 0.9800 ? N1 N2 . 1.4708(12) ? N1 C3 . 1.5160(13) ? N1 C4 . 1.5160(13) ? N1 C8 . 1.5041(14) ? N2 C1 . 1.3075(14) ? N3 H3A . 0.8800 ? N3 H3B . 0.8800 ? N3 C1 . 1.3334(13) ? C1 C2 . 1.4998(14) ? C2 H2A . 0.9900 ? C2 H2B . 0.9900 ? C2 C3 . 1.5163(15) ? C3 H3C . 0.9900 ? C3 H3D . 0.9900 ? C4 H4A . 0.9900 ? C4 H4B . 0.9900 ? C4 C5 . 1.5168(15) ? C5 H5A . 0.9900 ? C5 H5B . 0.9900 ? C5 C6 . 1.5308(17) ? C6 H6A . 0.9900 ? C6 H6B . 0.9900 ? C6 C7 . 1.5254(18) ? C7 H7A . 0.9900 ? C7 H7B . 0.9900 ? C7 C8 . 1.5169(16) ? C8 H8A . 0.9900 ? C8 H8B . 0.9900 ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag S1 C9 C10 C11 . . . . 177.67(8) ? S1 C9 C14 C13 . . . . -176.66(9) ? O1 S1 C9 C10 . . . . -78.61(10) ? O1 S1 C9 C14 . . . . 98.15(10) ? O2 S1 C9 C10 . . . . 161.44(9) ? O2 S1 C9 C14 . . . . -21.79(10) ? O3 S1 C9 C10 . . . . 41.46(10) ? O3 S1 C9 C14 . . . . -141.78(9) ? C9 C10 C11 C12 . . . . -1.59(17) ? C10 C9 C14 C13 . . . . 0.09(16) ? C10 C11 C12 C13 . . . . 1.26(17) ? C10 C11 C12 C15 . . . . -177.29(11) ? C11 C12 C13 C14 . . . . -0.25(17) ? C12 C13 C14 C9 . . . . -0.41(17) ? C14 C9 C10 C11 . . . . 0.89(16) ? C15 C12 C13 C14 . . . . 178.29(11) ? N1 N2 C1 N3 . . . . 176.82(9) ? N1 N2 C1 C2 . . . . -3.02(12) ? N1 C4 C5 C6 . . . . -57.64(12) ? N2 N1 C3 C2 . . . . -30.54(10) ? N2 N1 C4 C5 . . . . -65.13(11) ? N2 N1 C8 C7 . . . . 66.51(11) ? N2 C1 C2 C3 . . . . -16.10(12) ? N3 C1 C2 C3 . . . . 164.06(10) ? C1 C2 C3 N1 . . . . 26.84(10) ? C3 N1 N2 C1 . . . . 21.35(10) ? C3 N1 C4 C5 . . . . 178.47(9) ? C3 N1 C8 C7 . . . . -176.37(9) ? C4 N1 N2 C1 . . . . -97.39(9) ? C4 N1 C3 C2 . . . . 87.84(9) ? C4 N1 C8 C7 . . . . -54.52(11) ? C4 C5 C6 C7 . . . . 55.63(13) ? C5 C6 C7 C8 . . . . -53.82(13) ? C6 C7 C8 N1 . . . . 54.20(12) ? C8 N1 N2 C1 . . . . 141.04(9) ? C8 N1 C3 C2 . . . . -150.09(9) ? C8 N1 C4 C5 . . . . 56.35(11) ? _cod_database_fobs_code 2022661