#------------------------------------------------------------------------------ #$Date: 2022-06-23 12:38:58 +0300 (Thu, 23 Jun 2022) $ #$Revision: 276191 $ #$URL: file:///home/coder/svn-repositories/cod/cif/8/10/54/8105485.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_8105485 loop_ _publ_author_name 'Missioui, Mohcine' 'Guerrab, Walid' 'Mague, Joel T.' 'Ramli, Youssef' _publ_section_title ; Synthesis and crystal structure of 2-azido-N-(4-nitrophenyl)acetamide, C8H7N5O3 ; _journal_issue 6 _journal_name_full 'Zeitschrift f\"ur Kristallographie - New Crystal Structures' _journal_page_first 1429 _journal_page_last 1430 _journal_paper_doi 10.1515/ncrs-2020-0348 _journal_volume 235 _journal_year 2020 _chemical_formula_moiety 'C8 H7 N5 O3' _chemical_formula_sum 'C8 H7 N5 O3' _chemical_formula_weight 221.19 _chemical_name_systematic ; 2-azido-N-(4-nitrophenyl)acetamide ; _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2yn' _space_group_name_H-M_alt 'P 1 21/n 1' _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _cell_angle_alpha 90 _cell_angle_beta 94.909(1) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 5.0340(2) _cell_length_b 21.1023(9) _cell_length_c 9.2880(4) _cell_measurement_reflns_used 6872 _cell_measurement_temperature 298(2) _cell_measurement_theta_max 28.2219 _cell_measurement_theta_min 2.2008 _cell_volume 983.04(7) _computing_cell_refinement 'SAINT [7]' _computing_data_collection 'APEX3 [7]' _computing_data_reduction 'SAINT [7]' _computing_molecular_graphics 'DIAMOND [6]' _computing_publication_material 'SHELXTL [7]' _computing_structure_refinement 'SHELXL-2018/1 [10]' _computing_structure_solution 'SHELXT [9]' _diffrn_ambient_temperature 298(2) _diffrn_detector_area_resol_mean 8.3333 _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.998 _diffrn_measurement_device_type 'Bruker Smart APEX CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0339 _diffrn_reflns_av_unetI/netI 0.0222 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.998 _diffrn_reflns_limit_h_max 6 _diffrn_reflns_limit_h_min -6 _diffrn_reflns_limit_k_max 28 _diffrn_reflns_limit_k_min -29 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_number 18819 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.998 _diffrn_reflns_theta_full 29.200 _diffrn_reflns_theta_max 29.229 _diffrn_reflns_theta_min 1.930 _diffrn_source 'fine-focus sealed tube' _exptl_absorpt_coefficient_mu 0.119 _exptl_absorpt_correction_T_max 0.98 _exptl_absorpt_correction_T_min 0.88 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS ([8])' _exptl_crystal_colour 'light yellow' _exptl_crystal_density_diffrn 1.495 _exptl_crystal_density_method 'not measured' _exptl_crystal_description block _exptl_crystal_F_000 456 _exptl_crystal_size_max 0.438 _exptl_crystal_size_mid 0.352 _exptl_crystal_size_min 0.189 _exptl_transmission_factor_max 0.928 _exptl_transmission_factor_min 0.838 _refine_diff_density_max 0.231 _refine_diff_density_min -0.195 _refine_diff_density_rms 0.043 _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.085 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 145 _refine_ls_number_reflns 2649 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.085 _refine_ls_R_factor_all 0.0601 _refine_ls_R_factor_gt 0.0470 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0870P)^2^+0.0782P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1400 _refine_ls_wR_factor_ref 0.1496 _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 1983 _reflns_number_total 2649 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file suppl_ncrs-2020-0348_suppl.cif _cod_data_source_block JTM1035_0m_a _cod_original_sg_symbol_H-M 'P 21/n' _cod_database_code 8105485 _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 0.950 _shelx_estimated_absorpt_t_max 0.978 _shelx_res_file ; TITL JTM1035_0m_a.res in P2(1)/n JTM1035_0m_a.res created by SHELXL-2018/1 at 12:40:51 on 14-Dec-2018 REM Old TITL JTM1035_0m in P2(1)/n REM SHELXT solution in P2(1)/n REM R1 0.189, Rweak 0.006, Alpha 0.020, Orientation as input REM Formula found by SHELXT: C11 N3 O2 CELL 0.71073 5.0340 21.1023 9.2880 90.000 94.909 90.000 ZERR 4.000 0.0002 0.0009 0.0004 0.000 0.001 0.000 LATT 1 SYMM 1/2-X, 1/2+Y, 1/2-Z SFAC C H N O UNIT 32 28 20 12 TEMP 25 SIZE 0.189 0.352 0.438 L.S. 5 BOND $H LIST 4 FMAP 2 PLAN 5 ACTA 58.4 CONF EQIV $1 x-1/2, -y+1/2, z-1/2 HTAB N2 O3_$1 HTAB C2 O3 EQIV $2 -x+1, -y+1, -z+1 HTAB C3 O1_$2 EQIV $3 x-3/2, -y+1/2, z-1/2 HTAB C6 N5_$3 MPLA C4 N1 O1 O2 MPLA C1 > C6 MPLA N2 C7 O3 C8 WGHT 0.087000 0.078200 FVAR 0.74412 O1 4 0.143698 0.544868 0.406694 11.00000 0.08292 0.04563 = 0.06578 -0.01175 -0.00245 0.00381 O2 4 -0.168760 0.534935 0.235856 11.00000 0.08304 0.07107 = 0.10690 -0.01536 -0.02566 0.03170 O3 4 0.737355 0.252858 0.324704 11.00000 0.11463 0.05488 = 0.03934 -0.00351 -0.02172 0.02538 N1 3 0.032482 0.515810 0.304606 11.00000 0.05912 0.04247 = 0.05766 0.00193 0.00186 0.00438 N2 3 0.473250 0.287013 0.129223 11.00000 0.05697 0.04084 = 0.03338 -0.00391 -0.00712 0.00264 AFIX 3 H2A 2 0.410723 0.276201 0.040075 11.00000 -1.20000 AFIX 0 N3 3 0.995342 0.172361 0.138848 11.00000 0.06834 0.06784 = 0.05594 0.00119 0.00895 0.00799 N4 3 1.054435 0.146903 0.256084 11.00000 0.04780 0.07050 = 0.05125 -0.01509 -0.00506 0.00549 N5 3 1.138633 0.122318 0.357482 11.00000 0.07286 0.12360 = 0.05979 -0.00658 -0.02067 0.02470 C1 1 0.365505 0.343420 0.180488 11.00000 0.04627 0.03843 = 0.03285 0.00140 -0.00168 -0.00222 C2 1 0.470900 0.374511 0.304793 11.00000 0.05338 0.04159 = 0.03798 -0.00093 -0.01088 0.00216 AFIX 43 H2 2 0.616100 0.357436 0.360242 11.00000 -1.20000 AFIX 0 C3 1 0.358985 0.430743 0.345314 11.00000 0.05804 0.04119 = 0.03906 -0.00394 -0.00816 -0.00159 AFIX 43 H3 2 0.427305 0.451634 0.428558 11.00000 -1.20000 AFIX 0 C4 1 0.145913 0.455627 0.261767 11.00000 0.04900 0.03683 = 0.04371 0.00155 0.00239 0.00022 C5 1 0.037866 0.425678 0.138250 11.00000 0.05293 0.05649 = 0.04963 -0.00217 -0.01263 0.00894 AFIX 43 H5 2 -0.107007 0.443149 0.083261 11.00000 -1.20000 AFIX 0 C6 1 0.148442 0.369576 0.098123 11.00000 0.05436 0.05637 = 0.04141 -0.00904 -0.01388 0.00525 AFIX 43 H6 2 0.077740 0.348843 0.015162 11.00000 -1.20000 AFIX 0 C7 1 0.645305 0.246586 0.200019 11.00000 0.06418 0.03843 = 0.03669 -0.00005 -0.00398 0.00161 C8 1 0.716322 0.190140 0.109322 11.00000 0.07461 0.04577 = 0.04873 -0.00841 -0.01059 0.01071 AFIX 23 H8A 2 0.604170 0.154452 0.129897 11.00000 -1.20000 H8B 2 0.681799 0.200543 0.007717 11.00000 -1.20000 AFIX 0 HKLF 4 REM JTM1035_0m_a.res in P2(1)/n REM R1 = 0.0470 for 1983 Fo > 4sig(Fo) and 0.0601 for all 2649 data REM 145 parameters refined using 0 restraints END WGHT 0.0870 0.0776 REM Highest difference peak 0.231, deepest hole -0.195, 1-sigma level 0.043 Q1 1 1.0733 0.1848 0.2216 11.00000 0.05 0.23 Q2 1 0.7973 0.2643 0.2803 11.00000 0.05 0.22 Q3 1 0.6096 0.2411 0.3043 11.00000 0.05 0.21 Q4 1 0.2377 0.4389 0.3040 11.00000 0.05 0.21 Q5 1 0.2857 0.4476 0.2850 11.00000 0.05 0.21 ; _shelx_hkl_file ; -1 0 0 0.40 0.10 1 0 0 0.30 0.10 -1 0 0 0.10 0.10 -1 0 0 0.10 0.10 1 0 0 0.30 0.10 1 0 0 0.30 0.10 -1 0 0 0.00 0.10 -2 0 0 356.26 17.00 -2 0 0 330.77 17.00 -2 0 0 353.46 17.00 2 0 0 336.57 17.00 -2 0 0 352.86 17.00 2 0 0 357.36 17.10 2 0 0 341.97 17.00 -3 0 0 0.10 0.30 3 0 0 0.00 0.40 -3 0 0 -0.20 0.30 3 0 0 -0.10 0.40 -3 0 0 0.10 0.50 3 0 0 -0.10 0.40 -3 0 0 -0.20 0.40 -4 0 0 21.90 1.40 -4 0 0 21.90 1.50 4 0 0 17.70 1.40 4 0 0 22.10 1.30 -5 0 0 -0.30 0.80 5 0 0 -0.20 0.70 5 0 0 -0.30 0.70 6 0 0 33.20 2.30 -6 0 0 34.70 2.60 6 0 0 37.20 2.50 1 -1 0 230.88 10.70 1 -1 0 213.48 10.70 1 -1 0 226.18 10.70 -1 -1 0 210.18 10.70 -1 -1 0 215.08 10.70 -1 -1 0 222.68 10.70 -1 1 0 219.78 10.70 1 1 0 209.48 10.70 -1 1 0 220.78 10.70 1 1 0 213.38 10.70 -1 1 0 218.18 10.70 -1 1 0 223.48 10.70 -2 -1 0 420.76 20.80 -2 -1 0 409.66 20.80 -2 -1 0 425.06 20.80 -2 -1 0 439.36 20.80 2 -1 0 404.56 20.80 2 -1 0 424.76 20.80 2 -1 0 425.76 20.80 2 1 0 413.66 20.80 -2 1 0 434.16 20.80 2 1 0 424.26 20.80 -2 1 0 419.96 20.80 -2 1 0 436.26 20.80 2 1 0 426.06 20.80 -2 1 0 440.16 20.80 3 -1 0 177.08 8.80 -3 -1 0 176.88 8.80 -3 -1 0 179.98 8.80 -3 -1 0 178.18 8.80 3 -1 0 181.88 8.80 3 -1 0 168.08 8.80 -3 1 0 170.98 8.80 3 1 0 174.68 8.80 -3 1 0 176.78 8.80 -3 1 0 169.38 8.80 -3 1 0 183.98 8.80 3 1 0 187.58 8.80 3 1 0 177.08 8.80 4 -1 0 19.60 1.40 -4 -1 0 24.70 1.50 4 -1 0 23.00 1.40 -4 -1 0 22.50 1.40 -4 1 0 22.50 1.50 -4 1 0 22.40 1.40 -4 1 0 20.70 1.40 4 1 0 22.40 1.40 4 1 0 20.20 1.40 -4 1 0 21.60 1.50 -5 -1 0 4.00 0.90 5 -1 0 5.70 0.90 5 -1 0 4.80 0.90 5 1 0 3.10 0.70 -5 1 0 3.90 1.00 5 1 0 3.50 0.80 6 -1 0 0.00 1.00 -6 -1 0 0.20 1.30 6 -1 0 -0.30 1.00 6 1 0 0.20 0.90 -6 1 0 -0.10 1.20 6 1 0 -0.40 0.90 0 2 0 5.60 0.30 0 2 0 6.00 0.30 1 -2 0 1139.29 56.39 1 -2 0 1115.89 56.39 1 -2 0 1158.38 56.39 -1 -2 0 1143.79 56.39 -1 -2 0 1197.18 56.39 -1 2 0 1176.68 56.39 -1 2 0 1142.09 56.39 1 2 0 1114.09 56.39 1 2 0 1188.78 56.39 -1 2 0 1150.18 56.39 -1 2 0 1165.28 56.39 -2 -2 0 29.20 1.50 -2 -2 0 30.40 1.50 -2 -2 0 27.50 1.50 2 -2 0 28.30 1.50 -2 -2 0 26.90 1.50 2 -2 0 28.50 1.50 2 -2 0 28.30 1.50 -2 2 0 29.40 1.50 -2 2 0 28.80 1.50 2 2 0 27.60 1.50 2 2 0 29.00 1.50 -2 2 0 28.40 1.50 2 2 0 29.60 1.50 3 -2 0 11.30 0.80 -3 -2 0 14.30 0.80 3 -2 0 11.80 0.80 -3 -2 0 11.20 0.80 -3 -2 0 10.00 0.80 -3 -2 0 6.00 0.70 3 -2 0 9.90 0.90 3 2 0 10.70 0.80 3 2 0 12.70 0.90 -3 2 0 10.30 0.80 -3 2 0 12.00 0.80 3 2 0 13.50 0.80 -3 2 0 10.20 0.80 -3 2 0 11.60 0.80 4 -2 0 62.09 3.40 4 -2 0 66.39 3.40 -4 -2 0 59.39 3.40 -4 -2 0 65.09 3.40 4 2 0 64.19 3.40 4 2 0 68.39 3.40 -4 2 0 63.39 3.40 -4 2 0 66.69 3.40 -4 2 0 64.39 3.40 -4 2 0 63.19 3.40 5 -2 0 8.00 1.10 5 -2 0 7.30 0.90 -5 -2 0 8.20 1.00 5 2 0 4.90 0.90 -5 2 0 6.50 1.10 5 2 0 5.70 0.90 -6 -2 0 2.00 1.20 6 -2 0 0.60 1.10 6 -2 0 1.60 1.00 6 2 0 -0.20 0.90 6 2 0 0.90 1.00 -6 2 0 1.70 1.20 0 3 0 0.10 0.10 0 3 0 0.10 0.10 0 3 0 0.00 0.10 -1 -3 0 7847.11 355.76 1 -3 0 7569.84 355.66 1 -3 0 7648.43 355.66 -1 -3 0 7143.29 355.66 1 3 0 7681.93 355.66 -1 3 0 6785.72 355.66 -1 3 0 6777.02 355.66 -1 3 0 7213.18 355.66 1 3 0 6871.31 355.66 2 -3 0 1.00 0.30 -2 -3 0 1.10 0.20 -2 -3 0 0.70 0.30 2 -3 0 0.90 0.30 -2 -3 0 1.10 0.30 2 -3 0 1.00 0.30 -2 -3 0 1.30 0.30 -2 3 0 1.10 0.30 -2 3 0 1.20 0.30 -2 3 0 1.80 0.30 2 3 0 0.90 0.20 2 3 0 1.30 0.30 -2 3 0 1.40 0.30 -3 -3 0 72.19 3.70 3 -3 0 72.09 3.70 -3 -3 0 64.19 3.60 -3 -3 0 75.69 3.70 3 -3 0 70.99 3.70 3 -3 0 78.69 3.70 -3 -3 0 67.69 3.70 3 3 0 72.99 3.70 -3 3 0 75.49 3.70 -3 3 0 71.29 3.70 -3 3 0 77.59 3.70 3 3 0 73.89 3.70 -3 3 0 71.99 3.70 4 -3 0 14.60 1.20 4 -3 0 14.60 1.10 -4 -3 0 11.80 1.00 4 3 0 13.90 1.00 4 3 0 13.00 1.00 -4 3 0 13.90 1.10 -4 3 0 10.80 1.10 -4 3 0 13.10 1.00 -5 -3 0 3.20 0.90 -5 -3 0 5.10 0.90 5 -3 0 2.50 0.80 5 -3 0 5.70 0.80 5 3 0 2.40 0.70 5 3 0 6.70 0.80 -5 3 0 3.40 1.00 -5 3 0 3.40 1.00 6 -3 0 2.10 1.00 -6 -3 0 1.90 1.30 -6 3 0 1.70 1.10 6 3 0 1.40 0.90 6 3 0 1.70 1.00 0 4 0 45.60 2.30 0 4 0 46.30 2.30 0 4 0 46.80 2.30 -1 -4 0 9.40 0.60 1 -4 0 9.30 0.60 1 -4 0 9.70 0.60 -1 -4 0 10.70 0.50 -1 4 0 10.10 0.60 -1 4 0 9.10 0.60 1 4 0 10.70 0.60 1 4 0 11.00 0.50 -1 4 0 9.60 0.60 1 4 0 9.70 0.60 -2 -4 0 472.85 23.60 -2 -4 0 494.95 23.50 2 -4 0 468.85 23.50 -2 -4 0 462.55 23.50 2 -4 0 492.15 23.60 2 -4 0 479.15 23.60 -2 4 0 493.05 23.60 -2 4 0 490.15 23.60 2 4 0 472.75 23.50 -2 4 0 473.45 23.50 -2 4 0 484.15 23.50 2 4 0 480.35 23.50 -3 -4 0 7.20 0.60 -3 -4 0 8.60 0.70 -3 -4 0 4.80 0.60 3 -4 0 7.30 0.60 3 -4 0 6.10 0.60 -3 -4 0 6.70 0.50 3 -4 0 6.90 0.70 3 4 0 5.30 0.50 -3 4 0 6.30 0.60 -3 4 0 7.60 0.70 -3 4 0 6.80 0.60 3 4 0 6.20 0.60 -3 4 0 8.00 0.60 -4 -4 0 14.10 1.10 4 -4 0 12.80 1.20 4 -4 0 14.80 1.00 4 -4 0 15.20 1.30 -4 4 0 12.30 1.10 4 4 0 12.30 1.00 -4 4 0 11.90 1.10 4 4 0 15.60 1.10 -4 4 0 16.60 1.20 5 -4 0 0.70 0.80 -5 -4 0 0.80 0.90 -5 -4 0 -0.70 0.70 5 -4 0 0.00 1.00 5 4 0 0.70 0.70 5 4 0 0.80 0.60 -5 4 0 0.90 0.80 -5 4 0 0.20 0.80 6 -4 0 -0.10 0.90 -6 -4 0 0.90 1.20 -6 4 0 0.00 1.10 6 4 0 -0.10 0.90 6 4 0 -0.10 0.80 0 5 0 1.00 0.20 0 5 0 1.00 0.20 0 5 0 1.00 0.20 -1 -5 0 31.50 1.60 1 -5 0 32.00 1.60 -1 -5 0 31.40 1.60 -1 -5 0 30.20 1.60 1 -5 0 33.90 1.60 -1 5 0 30.50 1.60 1 5 0 33.40 1.60 -1 5 0 31.90 1.70 1 5 0 31.50 1.60 1 5 0 33.10 1.60 -1 5 0 32.60 1.60 1 5 0 33.00 1.60 2 -5 0 35.40 1.90 -2 -5 0 34.70 1.90 2 -5 0 36.50 1.90 -2 -5 0 38.90 1.80 2 -5 0 31.40 1.80 -2 5 0 36.80 1.90 2 5 0 36.00 1.80 2 5 0 36.50 1.80 -2 5 0 32.10 1.90 -2 5 0 33.10 1.90 -2 5 0 39.30 1.90 2 5 0 36.20 1.80 -3 -5 0 174.08 8.50 3 -5 0 163.28 8.50 -3 -5 0 165.98 8.50 3 -5 0 174.88 8.50 3 -5 0 178.78 8.60 3 5 0 175.18 8.50 -3 5 0 175.08 8.50 -3 5 0 168.48 8.50 3 5 0 164.88 8.50 -3 5 0 173.28 8.50 -4 -5 0 15.30 1.10 4 -5 0 14.00 1.10 -4 -5 0 17.00 1.30 4 -5 0 15.40 1.10 4 -5 0 13.50 1.30 -4 5 0 13.60 1.20 -4 5 0 13.00 1.10 4 5 0 16.00 1.10 4 5 0 14.40 1.10 -5 -5 0 -0.10 0.70 5 -5 0 0.30 0.80 -5 -5 0 0.40 0.80 5 5 0 -0.20 0.60 -5 5 0 -0.10 0.80 5 5 0 0.10 0.60 -5 5 0 -1.00 0.90 -6 -5 0 2.60 1.20 6 -5 0 0.00 1.10 -6 5 0 2.20 1.30 6 5 0 0.70 0.90 6 5 0 1.70 0.90 0 -6 0 47.70 2.40 0 -6 0 47.60 2.40 0 6 0 47.40 2.40 0 6 0 48.10 2.40 0 6 0 50.29 2.40 1 -6 0 498.95 25.10 -1 -6 0 513.65 25.10 -1 -6 0 524.95 25.20 1 -6 0 523.95 25.20 -1 -6 0 531.65 25.10 -1 6 0 515.25 25.20 -1 6 0 503.25 25.10 1 6 0 501.65 25.10 -1 6 0 512.75 25.10 -1 6 0 508.65 25.10 1 6 0 526.45 25.10 -1 6 0 503.25 25.20 2 -6 0 322.57 16.30 -2 -6 0 328.87 16.30 2 -6 0 323.67 16.30 -2 -6 0 337.87 16.30 -2 6 0 333.67 16.30 2 6 0 324.07 16.30 2 6 0 336.47 16.30 2 6 0 345.37 16.30 -2 6 0 327.17 16.30 -2 6 0 336.07 16.30 -3 -6 0 1.20 0.50 3 -6 0 1.40 0.40 3 -6 0 2.30 0.60 -3 -6 0 2.00 0.40 3 -6 0 1.90 0.40 -3 6 0 1.70 0.50 -3 6 0 1.60 0.50 -3 6 0 4.00 0.50 3 6 0 1.80 0.40 3 6 0 1.80 0.40 -4 -6 0 12.90 1.00 4 -6 0 15.40 1.10 4 -6 0 12.10 1.00 -4 6 0 12.50 1.10 4 6 0 14.30 1.00 4 6 0 12.00 1.00 -4 6 0 12.20 1.10 -4 6 0 11.10 1.00 5 -6 0 -0.30 0.80 -5 -6 0 -0.50 0.70 -5 -6 0 -0.30 0.90 5 6 0 -0.70 0.70 5 6 0 0.00 0.60 -5 6 0 0.50 0.90 -5 6 0 -0.30 0.80 6 -6 0 -0.10 1.10 -6 -6 0 0.00 1.20 6 6 0 0.40 1.00 -6 6 0 0.80 1.10 6 6 0 0.00 0.90 -6 6 0 -0.50 1.30 0 -7 0 0.10 0.10 0 -7 0 0.00 0.10 0 7 0 -0.10 0.20 0 7 0 0.10 0.20 0 7 0 -0.10 0.20 -1 -7 0 194.58 9.30 1 -7 0 188.68 9.40 -1 -7 0 192.38 9.30 1 -7 0 181.88 9.40 -1 -7 0 192.88 9.40 1 7 0 188.18 9.40 -1 7 0 191.18 9.40 -1 7 0 191.88 9.40 -1 7 0 187.48 9.40 -1 7 0 195.58 9.40 -1 7 0 188.78 9.40 1 7 0 192.38 9.40 2 -7 0 142.19 7.30 2 -7 0 153.58 7.30 2 -7 0 142.29 7.20 -2 -7 0 148.79 7.20 -2 -7 0 135.39 7.30 2 7 0 146.49 7.20 -2 7 0 142.39 7.30 2 7 0 148.69 7.20 2 7 0 152.08 7.20 -2 7 0 146.39 7.20 -2 7 0 149.88 7.30 3 -7 0 7.30 0.70 3 -7 0 11.30 0.80 -3 -7 0 7.10 0.60 3 -7 0 7.20 0.70 -3 -7 0 6.30 0.70 -3 7 0 7.40 0.70 3 7 0 7.50 0.60 -3 7 0 6.30 0.70 -3 7 0 7.40 0.70 3 7 0 7.20 0.60 4 -7 0 1.00 0.50 4 -7 0 0.90 0.60 -4 -7 0 0.60 0.60 -4 -7 0 0.30 0.50 4 7 0 1.20 0.50 -4 7 0 1.20 0.60 4 7 0 0.70 0.50 -4 7 0 0.20 0.60 -4 7 0 1.00 0.70 -5 -7 0 0.10 0.70 -5 -7 0 0.10 0.90 5 -7 0 -0.70 0.70 -5 7 0 0.30 0.90 5 7 0 0.20 0.60 5 7 0 0.20 0.70 -5 7 0 0.40 0.80 -5 7 0 0.20 0.90 6 -7 0 3.80 1.30 -6 -7 0 6.00 1.50 -6 7 0 5.40 1.40 6 7 0 3.70 0.90 6 7 0 3.60 1.20 -6 7 0 4.00 1.20 0 -8 0 52.69 2.60 0 -8 0 53.99 2.60 0 8 0 51.69 2.70 0 8 0 55.19 2.70 0 8 0 55.69 2.70 -1 -8 0 50.39 2.50 1 -8 0 46.50 2.50 -1 -8 0 49.10 2.50 1 -8 0 48.20 2.50 1 -8 0 48.00 2.50 -1 -8 0 48.20 2.50 1 8 0 51.59 2.50 -1 8 0 52.69 2.50 -1 8 0 51.19 2.50 -1 8 0 48.60 2.50 -1 8 0 51.29 2.50 -1 8 0 50.69 2.60 1 8 0 49.90 2.50 2 -8 0 4.70 0.50 -2 -8 0 4.40 0.50 -2 -8 0 4.00 0.40 2 -8 0 4.80 0.60 -2 -8 0 4.30 0.40 -2 -8 0 3.80 0.30 2 -8 0 4.80 0.40 2 8 0 4.60 0.40 2 8 0 4.40 0.40 2 8 0 4.00 0.30 -2 8 0 3.50 0.40 -2 8 0 5.00 0.40 -2 8 0 3.30 0.50 -3 -8 0 44.60 2.30 3 -8 0 47.50 2.40 3 -8 0 41.70 2.40 -3 -8 0 41.10 2.40 -3 8 0 42.90 2.40 3 8 0 47.80 2.40 -3 8 0 42.70 2.40 -3 8 0 43.60 2.40 3 8 0 46.80 2.30 4 -8 0 0.30 0.50 4 -8 0 1.10 0.60 -4 -8 0 2.00 0.50 -4 -8 0 0.50 0.70 -4 8 0 0.70 0.60 4 8 0 0.80 0.50 -4 8 0 1.90 0.60 4 8 0 0.80 0.40 -4 8 0 1.40 0.60 -5 -8 0 53.29 3.10 -5 -8 0 49.20 2.90 5 -8 0 44.50 2.80 5 8 0 48.90 2.80 -5 8 0 56.19 3.00 -5 8 0 51.99 2.90 -5 8 0 56.59 3.00 5 8 0 49.00 2.80 6 -8 0 1.20 1.20 -6 -8 0 0.00 1.20 -6 -8 0 0.60 1.00 -6 8 0 0.20 1.00 6 8 0 -0.20 0.80 0 -9 0 0.00 0.10 0 -9 0 -0.10 0.10 0 9 0 0.20 0.20 0 9 0 -0.40 0.20 0 9 0 0.00 0.20 1 -9 0 55.79 2.90 1 -9 0 58.19 3.00 1 -9 0 55.79 2.90 -1 -9 0 55.29 3.00 -1 -9 0 56.49 2.90 -1 -9 0 57.59 2.90 -1 9 0 56.59 3.00 -1 9 0 58.79 2.90 1 9 0 65.29 2.90 1 9 0 60.19 3.00 -1 9 0 59.09 2.90 -1 9 0 62.59 2.90 -1 9 0 57.39 3.00 2 -9 0 282.87 14.20 -2 -9 0 286.97 14.20 -2 -9 0 298.37 14.20 -2 -9 0 301.67 14.10 -2 -9 0 282.87 14.20 2 -9 0 276.37 14.20 2 9 0 288.87 14.10 2 9 0 289.57 14.10 -2 9 0 285.67 14.30 -2 9 0 279.77 14.20 2 9 0 291.87 14.20 -2 9 0 299.17 14.20 -2 9 0 288.87 14.20 -3 -9 0 9.10 0.70 -3 -9 0 8.80 0.90 3 -9 0 10.20 0.80 3 -9 0 10.90 0.80 -3 9 0 8.10 0.90 -3 9 0 9.10 0.80 3 9 0 9.90 0.70 3 9 0 9.50 0.60 -3 9 0 7.90 0.80 -4 -9 0 28.70 1.70 4 -9 0 27.10 1.80 -4 -9 0 31.50 2.00 4 -9 0 31.00 1.90 -4 9 0 29.60 1.80 -4 9 0 31.30 1.90 -4 9 0 28.70 1.80 4 9 0 28.70 1.80 4 9 0 30.70 1.70 5 -9 0 0.20 0.80 -5 -9 0 0.60 0.70 -5 -9 0 0.70 0.90 5 9 0 0.00 0.50 -5 9 0 0.10 0.90 -5 9 0 -0.20 0.80 -5 9 0 0.00 0.90 5 9 0 0.20 0.80 6 -9 0 4.40 1.20 -6 -9 0 4.60 1.30 -6 -9 0 7.40 1.30 -6 9 0 5.90 1.20 6 9 0 6.00 1.00 0 -10 0 2901.51 142.19 0 -10 0 2839.82 142.19 0 10 0 2871.11 142.19 0 10 0 2939.91 142.19 0 10 0 3002.20 142.19 -1 -10 0 23.20 1.20 -1 -10 0 24.20 1.20 1 -10 0 23.40 1.30 1 -10 0 24.70 1.40 -1 -10 0 21.10 1.30 -1 10 0 25.50 1.20 -1 10 0 25.60 1.20 1 10 0 23.40 1.30 -1 10 0 25.40 1.40 -1 10 0 25.20 1.30 -1 10 0 25.10 1.40 1 10 0 26.10 1.30 -2 -10 0 116.59 5.90 -2 -10 0 126.09 5.90 -2 -10 0 112.09 6.00 2 -10 0 126.49 6.00 2 -10 0 123.59 6.00 -2 -10 0 113.49 6.00 -2 10 0 114.69 6.00 -2 10 0 127.09 6.00 2 10 0 117.69 6.00 -2 10 0 122.09 6.00 -2 10 0 120.59 6.00 -3 -10 0 8.20 0.70 3 -10 0 8.00 0.70 3 -10 0 9.40 0.80 -3 -10 0 6.40 0.80 3 10 0 7.30 0.60 -3 10 0 8.40 0.80 -3 10 0 8.20 0.70 -3 10 0 9.10 0.90 3 10 0 9.30 0.70 -4 -10 0 137.09 6.80 -4 -10 0 131.99 6.90 4 -10 0 135.59 6.90 4 -10 0 140.89 6.90 -4 10 0 137.79 6.90 -4 10 0 126.99 6.90 -4 10 0 138.89 6.90 4 10 0 138.39 6.80 4 10 0 133.89 6.80 5 -10 0 -0.10 0.80 -5 -10 0 0.50 0.70 -5 -10 0 -0.10 0.90 5 10 0 0.60 0.80 -5 10 0 -0.10 0.70 -5 10 0 0.40 0.90 5 10 0 0.20 0.60 6 -10 0 2.80 1.20 -6 -10 0 1.80 1.50 -6 -10 0 0.70 1.10 6 10 0 1.40 0.80 -6 10 0 1.90 1.10 0 11 0 1.60 0.30 0 11 0 2.10 0.40 0 11 0 1.50 0.30 -1 -11 0 0.00 0.10 1 -11 0 0.30 0.30 -1 -11 0 0.00 0.10 1 -11 0 0.00 0.30 -1 -11 0 0.00 0.30 -1 11 0 -0.20 0.30 1 11 0 0.00 0.30 -1 11 0 -0.10 0.30 1 11 0 0.50 0.30 -1 11 0 -0.10 0.30 -2 -11 0 9.50 0.60 2 -11 0 9.30 0.70 -2 -11 0 7.50 0.70 2 -11 0 9.40 0.80 -2 11 0 10.20 0.70 2 11 0 12.00 0.80 2 11 0 9.30 0.70 -2 11 0 10.80 0.70 -2 11 0 9.00 0.80 -2 11 0 8.70 0.80 3 -11 0 259.07 12.20 -3 -11 0 249.88 12.30 3 -11 0 231.18 12.20 -3 -11 0 247.48 12.20 -3 11 0 259.47 12.20 -3 11 0 246.88 12.30 3 11 0 227.98 12.10 3 11 0 247.28 12.20 -3 11 0 250.57 12.20 3 11 0 249.68 12.10 -4 -11 0 94.89 4.60 4 -11 0 90.29 4.70 4 -11 0 89.99 4.70 -4 -11 0 88.39 4.70 4 11 0 89.29 4.60 -4 11 0 88.89 4.70 -4 11 0 88.39 4.60 4 11 0 86.59 4.50 -4 11 0 93.79 4.80 -5 -11 0 4.90 0.90 -5 -11 0 3.50 1.00 5 -11 0 2.30 0.90 -5 11 0 3.70 1.10 -5 11 0 3.80 0.90 5 11 0 3.90 0.90 5 11 0 4.20 0.60 6 -11 0 19.30 1.80 -6 -11 0 14.60 1.60 -6 -11 0 11.30 1.90 -6 11 0 15.70 1.60 6 11 0 14.10 1.40 0 -12 0 156.38 7.80 0 -12 0 163.78 7.90 0 -12 0 156.78 7.80 0 12 0 159.98 7.90 0 12 0 154.18 7.90 0 12 0 167.98 7.90 1 -12 0 0.20 0.30 1 -12 0 0.10 0.20 -1 -12 0 0.20 0.30 -1 -12 0 0.30 0.20 1 -12 0 0.90 0.40 -1 -12 0 0.20 0.20 -1 12 0 0.50 0.40 1 12 0 0.40 0.30 1 12 0 0.20 0.30 -1 12 0 0.10 0.40 -1 12 0 -0.10 0.30 2 -12 0 -0.20 0.30 -2 -12 0 -0.10 0.20 -2 -12 0 0.00 0.50 2 -12 0 -0.10 0.40 -2 12 0 -0.20 0.40 2 12 0 0.10 0.40 -2 12 0 0.10 0.20 -2 12 0 0.10 0.40 -3 -12 0 95.49 4.90 3 -12 0 101.69 4.90 3 -12 0 105.29 5.00 -3 -12 0 100.09 5.00 -3 12 0 98.69 4.90 -3 12 0 90.79 5.00 3 12 0 93.99 4.90 -3 12 0 92.39 4.90 4 -12 0 14.90 1.20 -4 -12 0 13.80 1.30 -4 -12 0 13.30 1.10 4 -12 0 14.30 1.20 4 12 0 15.80 1.20 -4 12 0 16.10 1.30 -4 12 0 13.40 1.10 4 12 0 14.00 0.90 5 -12 0 3.80 0.90 -5 -12 0 3.00 0.80 -5 -12 0 4.40 1.10 5 12 0 4.50 0.80 -5 12 0 4.20 1.10 5 12 0 3.50 0.50 -5 12 0 3.30 0.80 -6 -12 0 1.90 1.20 -6 -12 0 1.40 1.50 6 -12 0 1.70 1.20 6 12 0 1.30 0.70 -6 12 0 0.70 1.10 0 -13 0 0.40 0.20 0 -13 0 0.30 0.20 0 -13 0 0.00 0.30 0 13 0 0.40 0.30 0 13 0 0.10 0.40 0 13 0 0.40 0.40 -1 -13 0 82.39 4.10 1 -13 0 82.29 4.30 -1 -13 0 81.79 4.10 1 -13 0 85.49 4.20 -1 -13 0 81.39 4.20 1 -13 0 79.09 4.20 1 13 0 87.89 4.20 -1 13 0 87.19 4.30 -1 13 0 82.19 4.30 -1 13 0 87.19 4.20 1 13 0 85.19 4.20 2 -13 0 7.00 0.60 2 -13 0 5.50 0.70 -2 -13 0 6.70 0.50 -2 -13 0 5.20 0.70 -2 13 0 9.50 0.70 2 13 0 8.60 0.70 -2 13 0 6.90 0.50 -2 13 0 6.40 0.70 -3 -13 0 222.68 10.90 -3 -13 0 226.28 11.00 3 -13 0 220.88 11.00 3 -13 0 221.78 11.00 -3 13 0 220.58 11.00 -3 13 0 217.48 10.90 3 13 0 215.88 11.00 -4 -13 0 5.20 0.70 4 -13 0 4.90 0.80 4 -13 0 5.10 0.80 -4 -13 0 2.50 0.90 4 13 0 4.90 0.70 -4 13 0 4.10 1.00 -4 13 0 3.90 0.70 5 -13 0 0.90 0.90 -5 -13 0 1.40 1.10 -5 -13 0 0.90 0.80 -5 13 0 0.60 0.80 5 13 0 1.10 0.80 5 13 0 1.10 0.40 -5 13 0 1.40 1.00 6 -13 0 1.50 1.30 -6 -13 0 0.10 1.50 -6 -13 0 0.60 1.20 -6 13 0 0.40 1.10 6 13 0 0.50 0.60 0 -14 0 46.50 2.40 0 -14 0 47.30 2.40 0 -14 0 47.70 2.50 0 14 0 49.90 2.50 0 14 0 49.00 2.50 0 14 0 47.50 2.50 -1 -14 0 4.00 0.40 -1 -14 0 4.10 0.40 1 -14 0 5.00 0.60 -1 -14 0 4.20 0.50 1 -14 0 4.20 0.40 -1 14 0 6.30 0.50 -1 14 0 5.90 0.60 -1 14 0 4.60 0.60 1 14 0 6.00 0.60 1 14 0 5.70 0.60 2 -14 0 241.78 11.80 2 -14 0 237.88 11.80 -2 -14 0 231.48 11.70 -2 -14 0 236.18 11.80 -2 14 0 241.58 11.70 -2 14 0 238.18 11.70 2 14 0 245.08 11.80 -2 14 0 234.88 11.90 -3 -14 0 -0.30 0.40 3 -14 0 0.40 0.50 -3 -14 0 0.30 0.60 3 -14 0 -0.10 0.60 -3 14 0 0.10 0.70 -3 14 0 0.20 0.40 3 14 0 -0.20 0.50 -4 -14 0 3.70 0.90 -4 -14 0 4.70 0.70 4 -14 0 6.50 0.90 4 -14 0 4.00 0.80 -4 14 0 5.10 0.70 -4 14 0 3.20 1.00 4 14 0 5.60 0.80 -5 -14 0 8.70 1.30 5 -14 0 5.70 1.20 -5 -14 0 9.80 1.10 -5 14 0 5.00 0.90 5 14 0 7.30 1.10 -5 14 0 8.20 1.20 -6 -14 0 0.70 1.20 6 -14 0 0.50 1.40 0 -15 0 0.40 0.40 0 -15 0 0.00 0.20 0 -15 0 0.20 0.20 0 15 0 -0.20 0.40 0 15 0 0.40 0.40 0 15 0 0.00 0.50 -1 -15 0 23.90 1.50 1 -15 0 24.80 1.40 1 -15 0 24.30 1.50 -1 -15 0 25.20 1.30 -1 -15 0 24.20 1.30 1 15 0 24.90 1.50 -1 15 0 28.30 1.60 -1 15 0 28.00 1.50 1 15 0 29.50 1.50 2 -15 0 101.39 5.10 2 -15 0 99.09 5.10 -2 -15 0 102.79 5.10 -2 -15 0 101.89 5.00 -2 15 0 100.89 5.00 -2 15 0 96.99 5.20 2 15 0 98.29 5.10 -2 15 0 100.59 5.00 3 -15 0 26.60 1.70 -3 -15 0 25.90 1.50 -3 -15 0 25.20 1.70 3 -15 0 27.20 1.60 -3 15 0 25.20 1.50 3 15 0 22.70 1.50 -3 15 0 25.30 1.70 -4 -15 0 8.50 1.10 4 -15 0 11.00 1.10 -4 -15 0 8.30 0.90 4 -15 0 8.60 1.00 -4 15 0 10.40 1.00 -4 15 0 6.80 1.10 4 15 0 9.30 1.00 -5 -15 0 0.90 0.80 5 -15 0 0.80 1.10 5 -15 0 -0.50 1.00 -5 -15 0 0.20 1.30 -5 15 0 0.10 0.80 -5 15 0 -1.00 1.10 5 15 0 0.70 1.50 0 -16 0 61.99 3.60 0 -16 0 61.39 3.40 0 -16 0 65.19 3.30 0 16 0 71.09 3.50 0 16 0 69.99 3.50 0 16 0 72.59 3.40 -1 -16 0 15.40 1.10 1 -16 0 17.20 1.10 1 -16 0 15.90 1.00 -1 -16 0 15.40 0.90 1 16 0 17.20 1.10 -1 16 0 16.20 1.10 1 16 0 14.20 1.10 -1 16 0 16.20 1.20 2 -16 0 30.20 1.70 2 -16 0 26.70 1.60 -2 -16 0 26.00 1.70 -2 -16 0 28.10 1.50 -2 16 0 28.60 1.80 2 16 0 26.10 1.60 3 -16 0 5.80 0.70 -3 -16 0 4.30 0.60 -3 -16 0 3.60 0.80 3 -16 0 3.30 0.70 3 16 0 4.00 0.70 -3 16 0 4.50 0.50 -3 16 0 3.50 0.90 4 -16 0 0.40 0.60 -4 -16 0 0.20 0.60 -4 -16 0 0.20 0.90 4 -16 0 0.50 0.90 -4 16 0 0.50 0.90 4 16 0 0.10 0.70 -4 16 0 0.40 0.50 -5 -16 0 0.30 0.80 -5 -16 0 -1.00 1.30 5 -16 0 0.50 1.10 5 -16 0 0.30 1.10 -5 16 0 0.30 0.70 -5 16 0 -0.80 1.10 0 -17 0 0.00 0.20 0 17 0 -0.40 0.50 0 17 0 0.20 0.50 1 -17 0 0.20 0.30 -1 -17 0 -0.10 0.20 1 -17 0 0.40 0.60 -1 -17 0 -0.20 0.50 1 17 0 0.00 0.60 -1 17 0 -0.10 0.60 1 17 0 -0.20 0.50 -1 17 0 -0.60 0.50 -2 -17 0 27.20 1.90 -2 -17 0 35.80 1.80 2 -17 0 30.80 2.00 2 -17 0 33.60 1.80 -2 17 0 34.50 2.00 2 17 0 31.70 1.90 -3 -17 0 0.90 0.40 3 -17 0 0.30 0.70 -3 -17 0 -0.20 0.80 3 -17 0 1.10 0.60 3 17 0 -0.30 0.60 -3 17 0 0.60 0.70 -3 17 0 0.50 0.40 4 -17 0 2.60 0.90 -4 -17 0 2.80 1.00 4 -17 0 2.00 0.70 -4 -17 0 3.30 0.70 -4 17 0 2.70 0.60 -4 17 0 3.50 1.00 4 17 0 3.10 0.90 5 -17 0 -0.20 1.10 5 -17 0 0.20 1.30 -5 -17 0 -0.70 1.40 -5 -17 0 1.00 0.90 -5 17 0 -0.20 0.80 -5 17 0 0.50 1.30 0 -18 0 66.09 3.30 0 18 0 62.49 3.50 0 18 0 67.99 3.50 1 -18 0 0.90 0.60 -1 -18 0 0.60 0.30 -1 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-11 4.90 1.30 -3 5 11 6.40 1.20 -3 5 11 6.00 1.50 2 -5 -11 0.30 1.10 -2 -5 11 0.50 1.20 2 -5 -11 -0.60 1.10 -2 5 11 -0.40 1.10 2 5 -11 0.50 1.10 -2 5 11 0.20 0.90 1 -5 -11 -0.50 0.90 -1 -5 11 -1.20 1.20 1 -5 -11 -0.10 1.10 1 5 -11 0.30 1.10 -1 5 11 0.10 1.20 -1 5 11 1.20 0.80 0 -5 11 -0.50 1.10 0 -5 -11 0.80 1.00 0 -5 -11 -0.30 1.00 0 5 11 0.30 0.70 0 5 11 0.00 1.20 0 5 -11 0.30 1.20 1 -5 11 -0.60 1.20 -1 -5 -11 -0.30 1.10 -1 -5 -11 0.40 1.00 -1 5 -11 -0.10 1.20 1 5 11 0.10 0.70 1 5 11 -0.50 1.10 -2 -5 -11 5.20 1.50 -2 -5 -11 4.10 1.50 2 -5 11 6.80 1.50 -2 -5 -11 6.20 1.40 2 5 11 5.90 0.90 -2 5 -11 5.50 1.50 2 5 11 8.40 1.60 3 -6 -11 -0.60 1.30 -3 6 11 0.40 1.30 -3 6 11 0.10 1.00 2 -6 -11 2.10 0.90 2 -6 -11 1.80 1.00 -2 6 11 2.60 0.90 -2 6 11 0.80 1.20 1 -6 -11 0.20 1.00 1 -6 -11 0.90 1.00 -1 -6 11 0.00 1.30 -1 6 11 0.20 0.70 -1 6 11 0.50 1.10 1 6 -11 0.20 1.20 0 -6 11 23.40 2.10 0 -6 -11 24.20 2.10 0 -6 -11 20.60 1.90 0 6 11 18.90 1.50 0 6 -11 20.50 2.00 0 6 11 21.70 2.00 -1 -6 -11 1.90 1.10 1 -6 11 2.10 1.30 -1 -6 -11 1.90 1.10 -1 6 -11 1.00 1.20 1 6 11 0.50 1.30 1 6 11 1.50 0.70 2 -6 11 2.10 1.40 -2 -6 -11 2.90 1.30 -2 -6 -11 1.90 1.50 -2 -6 -11 1.50 1.30 2 6 11 1.50 0.70 -2 6 -11 2.60 1.40 2 6 11 2.00 1.40 3 -7 -11 4.90 1.50 -3 7 11 5.20 1.50 -3 7 11 3.10 1.00 2 -7 -11 1.00 0.90 2 -7 -11 0.40 1.10 -2 7 11 0.50 0.80 -2 7 11 0.60 1.40 1 -7 -11 0.30 1.00 1 -7 -11 -0.30 1.00 -1 7 11 -0.10 0.70 -1 7 11 -0.10 1.10 1 7 -11 -0.10 1.10 0 -7 -11 13.10 1.60 0 -7 -11 12.30 1.40 0 7 -11 13.60 1.70 0 7 11 12.90 1.20 0 7 11 13.70 1.70 -1 -7 -11 0.30 1.10 1 -7 11 -0.50 1.30 -1 -7 -11 0.00 1.00 1 7 11 0.50 1.20 -1 7 -11 -0.40 1.30 1 7 11 0.20 0.60 -2 -7 -11 0.70 1.30 -2 -7 -11 0.40 1.30 2 -7 11 0.90 1.50 -2 -7 -11 1.10 1.30 -2 7 -11 0.60 1.50 2 7 11 -0.70 1.40 2 7 11 0.10 0.70 3 -8 -11 0.10 1.00 3 -8 -11 0.40 1.50 -3 8 11 -0.10 1.00 -3 8 11 0.00 1.40 2 -8 -11 -0.50 1.10 2 -8 -11 0.20 1.00 -2 8 11 0.30 0.80 -2 8 11 -1.00 1.40 1 -8 -11 21.20 1.90 1 -8 -11 23.80 1.90 1 8 -11 21.40 2.00 -1 8 11 19.10 1.50 -1 8 11 27.00 2.00 0 -8 -11 -1.20 1.00 0 -8 -11 0.30 1.10 0 8 11 0.90 1.40 0 8 11 -0.20 0.50 0 8 -11 0.20 1.30 -1 -8 -11 1.00 1.00 -1 -8 -11 -0.20 1.30 1 8 11 1.70 0.50 1 8 11 1.80 1.40 -1 8 -11 1.20 1.40 -2 -8 -11 1.50 1.50 -2 -8 -11 0.30 1.30 -2 -8 -11 1.50 1.40 2 8 11 1.50 1.50 -2 8 -11 0.50 1.60 3 -9 -11 0.50 1.10 3 -9 -11 0.00 1.30 -3 9 11 0.40 0.90 2 -9 -11 6.40 1.10 2 -9 -11 6.40 1.50 -2 9 11 6.40 0.90 -2 9 11 4.70 1.60 1 -9 -11 26.60 2.40 1 -9 -11 31.10 2.10 -1 9 11 29.60 2.50 1 9 -11 28.70 2.50 -1 9 11 29.90 1.80 0 -9 -11 20.10 2.00 0 -9 -11 19.10 1.80 0 9 11 20.30 1.20 0 9 -11 21.80 2.00 0 9 11 19.50 2.00 -1 -9 -11 3.00 1.10 -1 -9 -11 0.90 1.20 -1 9 -11 1.20 1.30 1 9 11 1.40 1.30 -2 -9 -11 -0.50 1.50 -2 -9 -11 1.00 1.30 -2 -9 -11 0.40 1.20 2 9 11 1.50 1.70 3 -10 -11 1.10 1.50 3 -10 -11 2.40 1.20 -3 10 11 1.50 1.00 3 10 -11 1.00 1.50 2 -10 -11 3.30 1.30 2 -10 -11 6.30 1.10 -2 10 11 5.70 1.60 -2 10 11 5.60 0.80 2 10 -11 7.60 1.60 1 -10 -11 5.10 1.30 1 -10 -11 3.20 1.10 -1 10 11 4.50 1.30 1 10 -11 5.50 1.50 0 -10 -11 10.40 1.30 0 -10 -11 9.80 1.60 0 10 -11 10.60 1.50 0 10 11 11.00 1.60 -1 -10 -11 0.30 1.00 -1 -10 -11 0.50 1.40 -1 10 -11 1.30 1.50 1 10 11 0.30 1.40 -2 -10 -11 10.80 2.00 -2 -10 -11 12.60 1.90 2 -11 -11 2.80 1.50 2 -11 -11 1.70 1.00 -2 11 11 2.30 1.60 2 11 -11 2.80 1.50 1 -11 -11 0.90 1.20 1 -11 -11 -0.30 1.00 -1 11 11 1.30 1.30 1 11 -11 -0.80 1.30 1 11 -11 0.20 1.20 0 -11 -11 3.00 1.40 0 -11 -11 2.60 1.00 0 11 11 1.20 1.50 0 11 -11 1.70 1.30 -1 -11 -11 11.40 1.60 -1 -11 -11 11.40 1.40 1 11 11 9.60 1.70 -1 11 -11 12.60 1.70 2 -12 -11 0.40 1.00 2 -12 -11 2.80 1.50 -2 12 11 2.20 1.70 2 12 -11 1.80 1.40 1 -12 -11 32.10 2.60 1 -12 -11 29.50 2.20 -1 12 11 31.10 2.50 1 12 -11 32.40 2.60 0 -12 -11 0.60 1.20 0 -12 -11 1.20 1.00 0 12 -11 0.80 1.30 0 12 -11 0.90 1.30 0 12 11 -0.70 1.30 -1 -12 -11 24.50 2.30 -1 -12 -11 21.50 1.90 1 12 11 21.90 2.20 -1 12 -11 24.30 2.30 2 -13 -11 0.10 1.10 2 13 -11 1.10 1.40 1 -13 -11 0.20 1.30 1 -13 -11 0.50 1.00 -1 13 11 -0.60 1.40 1 13 -11 -0.50 1.30 0 -13 -11 0.20 1.20 0 -13 -11 1.60 1.00 0 13 -11 1.10 1.40 0 13 -11 1.20 1.50 0 13 11 1.40 1.60 -1 -13 -11 0.50 1.60 -1 13 -11 0.80 1.90 -1 13 -11 0.50 1.60 1 14 -11 2.80 1.40 0 14 -11 0.30 1.40 0 14 -11 -0.60 1.60 2 0 -12 6.40 1.40 -2 0 12 3.90 1.40 -2 0 12 3.90 1.40 1 0 -12 0.60 1.30 -1 0 12 0.00 1.10 0 0 12 0.10 1.10 0 0 -12 -0.60 1.20 -1 0 -12 -0.60 1.30 1 0 12 0.20 1.10 2 -1 -12 3.70 1.30 -2 -1 12 3.10 1.40 2 1 -12 2.80 1.30 -2 1 12 3.70 1.60 -2 1 12 2.80 1.40 1 -1 -12 1.50 1.40 -1 -1 12 2.40 1.30 -1 1 12 2.00 1.20 1 1 -12 2.80 1.40 -1 1 12 1.70 1.40 0 -1 -12 4.50 1.30 0 -1 12 4.30 1.30 0 1 12 3.70 1.10 0 1 -12 4.40 1.50 -1 -1 -12 3.50 1.40 1 -1 12 2.60 1.20 1 1 12 3.30 1.20 -1 1 -12 2.50 1.40 -2 -2 12 -0.50 1.30 2 -2 -12 -0.10 1.20 -2 2 12 0.30 1.50 -2 2 12 -0.30 1.20 2 2 -12 -1.50 1.30 -1 -2 12 1.20 1.20 1 -2 -12 -0.10 1.10 -1 2 12 -0.20 1.10 1 2 -12 0.00 1.40 -1 2 12 0.40 1.40 0 -2 -12 5.30 1.30 0 -2 12 1.50 1.20 0 2 12 3.20 1.10 0 2 12 4.00 1.50 0 2 -12 1.60 1.40 -1 -2 -12 1.90 1.50 1 -2 12 1.00 1.20 -1 2 -12 1.20 1.50 1 2 12 1.60 1.00 2 -3 -12 0.20 1.40 -2 -3 12 1.60 1.40 2 3 -12 1.70 1.30 -2 3 12 2.20 1.40 -2 3 12 1.30 1.20 -1 -3 12 3.40 1.30 1 -3 -12 4.10 1.30 -1 3 12 3.30 1.10 -1 3 12 5.30 1.40 1 3 -12 3.50 1.40 0 -3 -12 5.30 1.50 0 -3 12 6.30 1.40 0 3 12 4.90 1.10 0 3 12 7.60 1.60 0 3 -12 4.20 1.50 -1 -3 -12 -0.90 1.50 1 -3 12 0.20 1.30 1 3 12 0.50 1.00 -1 3 -12 0.50 1.40 2 -4 -12 -0.10 1.40 -2 -4 12 2.10 1.60 -2 4 12 0.30 1.10 2 4 -12 0.10 1.40 -2 4 12 0.80 1.40 1 -4 -12 2.40 1.30 -1 -4 12 2.00 1.40 -1 4 12 1.30 1.00 1 4 -12 2.20 1.30 -1 4 12 1.00 1.30 0 -4 -12 2.70 1.30 0 -4 -12 1.70 1.40 0 -4 12 0.50 1.30 0 4 -12 1.40 1.40 0 4 12 1.40 0.90 0 4 12 0.30 1.30 -1 -4 -12 -0.20 1.60 1 -4 12 -0.10 1.40 -1 -4 -12 0.10 1.50 1 4 12 -0.50 0.90 1 4 12 -0.40 1.40 -1 4 -12 -0.40 1.30 2 -5 -12 1.80 1.50 -2 -5 12 2.40 1.50 -2 5 12 3.00 1.70 -2 5 12 3.40 1.20 -1 -5 12 2.70 1.50 1 -5 -12 3.60 1.50 1 -5 -12 3.20 1.30 1 5 -12 3.30 1.50 -1 5 12 2.50 1.00 -1 5 12 4.00 1.40 0 -5 12 0.00 1.40 0 -5 -12 -0.40 1.20 0 -5 -12 -0.70 1.20 0 5 12 0.20 0.90 0 5 12 0.50 1.50 0 5 -12 1.00 1.50 -1 -5 -12 0.20 1.30 -1 -5 -12 -0.90 1.60 1 -5 12 0.70 1.40 -1 5 -12 0.00 1.80 1 5 12 -0.10 1.50 1 5 12 0.20 0.80 2 -6 -12 -0.30 1.40 -2 6 12 1.10 1.50 1 -6 -12 1.90 1.40 -1 -6 12 0.70 1.50 1 -6 -12 2.10 1.30 -1 6 12 1.60 0.90 -1 6 12 0.50 1.40 1 6 -12 2.20 1.50 0 -6 -12 0.90 1.20 0 -6 -12 0.10 1.20 0 -6 12 0.40 1.50 0 6 12 -0.10 0.80 0 6 12 1.70 1.60 0 6 -12 -0.60 1.30 1 -6 12 -0.60 1.50 -1 -6 -12 0.00 1.30 1 6 12 0.60 1.50 1 6 12 -0.10 0.70 2 -7 -12 0.60 1.30 2 -7 -12 0.40 1.60 -2 7 12 0.60 1.90 1 -7 -12 2.80 1.30 1 -7 -12 2.60 1.20 -1 7 12 2.00 1.40 -1 7 12 1.70 0.80 1 7 -12 2.20 1.40 0 -7 -12 5.70 1.50 0 -7 -12 4.00 1.30 0 7 -12 3.20 1.60 0 7 12 3.70 1.50 0 7 12 5.00 0.80 1 -7 12 0.60 1.70 -1 -7 -12 0.10 1.30 1 7 12 -0.10 0.70 1 7 12 -1.40 1.70 1 -8 -12 -0.70 1.40 1 -8 -12 -0.50 1.20 -1 8 12 -0.10 1.60 1 8 -12 -0.30 1.50 -1 8 12 -0.40 0.70 0 -8 -12 -0.60 1.20 0 8 -12 -0.90 1.50 0 8 12 0.10 1.40 0 8 12 0.10 0.60 1 -9 -12 -0.70 1.20 -1 9 12 -0.20 0.70 1 9 -12 -0.60 1.60 0 -9 -12 3.10 1.30 0 9 -12 4.40 1.50 0 9 12 2.90 1.60 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; 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_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group O1 O 0.1437(2) 0.54487(5) 0.40669(12) 0.0653(3) Uani 1 1 d . . . . . O2 O -0.1688(3) 0.53494(6) 0.23586(16) 0.0889(5) Uani 1 1 d . . . . . O3 O 0.7374(3) 0.25286(5) 0.32470(11) 0.0712(4) Uani 1 1 d . . . . . N1 N 0.0325(2) 0.51581(5) 0.30461(13) 0.0533(3) Uani 1 1 d . . . . . N2 N 0.4732(2) 0.28701(5) 0.12922(11) 0.0444(3) Uani 1 1 d . . . . . H2A H 0.410723 0.276201 0.040075 0.053 Uiso 1 1 d R U . . . N3 N 0.9953(3) 0.17236(7) 0.13885(14) 0.0638(4) Uani 1 1 d . . . . . N4 N 1.0544(2) 0.14690(6) 0.25608(13) 0.0571(3) Uani 1 1 d . . . . . N5 N 1.1386(3) 0.12232(9) 0.35748(17) 0.0869(5) Uani 1 1 d . . . . . C1 C 0.3655(2) 0.34342(5) 0.18049(12) 0.0395(3) Uani 1 1 d . . . . . C2 C 0.4709(3) 0.37451(6) 0.30479(13) 0.0452(3) Uani 1 1 d . . . . . H2 H 0.616100 0.357436 0.360242 0.054 Uiso 1 1 calc R U . . . C3 C 0.3590(3) 0.43074(6) 0.34531(13) 0.0468(3) Uani 1 1 d . . . . . H3 H 0.427305 0.451634 0.428558 0.056 Uiso 1 1 calc R U . . . C4 C 0.1459(3) 0.45563(6) 0.26177(13) 0.0433(3) Uani 1 1 d . . . . . C5 C 0.0379(3) 0.42568(7) 0.13825(15) 0.0540(3) Uani 1 1 d . . . . . H5 H -0.107007 0.443149 0.083261 0.065 Uiso 1 1 calc R U . . . C6 C 0.1484(3) 0.36958(7) 0.09812(15) 0.0517(3) Uani 1 1 d . . . . . H6 H 0.077740 0.348843 0.015162 0.062 Uiso 1 1 calc R U . . . C7 C 0.6453(3) 0.24659(6) 0.20002(14) 0.0469(3) Uani 1 1 d . . . . . C8 C 0.7163(3) 0.19014(7) 0.10932(16) 0.0573(4) Uani 1 1 d . . . . . H8A H 0.604170 0.154452 0.129897 0.069 Uiso 1 1 calc R U . . . H8B H 0.681799 0.200543 0.007717 0.069 Uiso 1 1 calc R U . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 O1 0.0829(8) 0.0456(5) 0.0658(7) -0.0118(5) -0.0024(6) 0.0038(5) O2 0.0830(9) 0.0711(8) 0.1069(11) -0.0154(7) -0.0257(8) 0.0317(7) O3 0.1146(10) 0.0549(6) 0.0393(5) -0.0035(4) -0.0217(6) 0.0254(6) N1 0.0591(7) 0.0425(6) 0.0577(7) 0.0019(5) 0.0019(5) 0.0044(5) N2 0.0570(6) 0.0408(5) 0.0334(5) -0.0039(4) -0.0071(4) 0.0026(4) N3 0.0683(8) 0.0678(8) 0.0559(7) 0.0012(6) 0.0089(6) 0.0080(6) N4 0.0478(7) 0.0705(8) 0.0513(7) -0.0151(6) -0.0051(5) 0.0055(5) N5 0.0729(10) 0.1236(15) 0.0598(9) -0.0066(9) -0.0207(7) 0.0247(10) C1 0.0463(6) 0.0384(6) 0.0329(5) 0.0014(4) -0.0017(5) -0.0022(4) C2 0.0534(7) 0.0416(6) 0.0380(6) -0.0009(5) -0.0109(5) 0.0022(5) C3 0.0580(7) 0.0412(6) 0.0391(6) -0.0039(5) -0.0082(5) -0.0016(5) C4 0.0490(7) 0.0368(6) 0.0437(6) 0.0016(5) 0.0024(5) 0.0002(5) C5 0.0529(7) 0.0565(8) 0.0496(7) -0.0022(6) -0.0126(6) 0.0089(6) C6 0.0544(8) 0.0564(8) 0.0414(6) -0.0090(5) -0.0139(5) 0.0053(6) C7 0.0642(8) 0.0384(6) 0.0367(6) -0.0001(4) -0.0040(5) 0.0016(5) C8 0.0746(10) 0.0458(7) 0.0487(7) -0.0084(6) -0.0106(6) 0.0107(6) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 O2 N1 O1 122.99(13) . . O2 N1 C4 118.14(12) . . O1 N1 C4 118.87(12) . . C7 N2 C1 128.38(10) . . C7 N2 H2A 117.0 . . C1 N2 H2A 114.6 . . N4 N3 C8 115.86(13) . . N5 N4 N3 171.45(15) . . C2 C1 C6 119.59(11) . . C2 C1 N2 123.24(11) . . C6 C1 N2 117.13(10) . . C3 C2 C1 119.72(11) . . C3 C2 H2 120.1 . . C1 C2 H2 120.1 . . C4 C3 C2 119.48(11) . . C4 C3 H3 120.3 . . C2 C3 H3 120.3 . . C3 C4 C5 121.86(12) . . C3 C4 N1 118.87(11) . . C5 C4 N1 119.27(12) . . C6 C5 C4 118.71(12) . . C6 C5 H5 120.6 . . C4 C5 H5 120.6 . . C5 C6 C1 120.64(12) . . C5 C6 H6 119.7 . . C1 C6 H6 119.7 . . O3 C7 N2 124.92(12) . . O3 C7 C8 121.63(12) . . N2 C7 C8 113.46(11) . . N3 C8 C7 111.49(12) . . N3 C8 H8A 109.3 . . C7 C8 H8A 109.3 . . N3 C8 H8B 109.3 . . C7 C8 H8B 109.3 . . H8A C8 H8B 108.0 . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 O1 N1 1.2238(16) . O2 N1 1.2191(16) . O3 C7 1.2172(15) . N1 C4 1.4616(16) . N2 C7 1.3464(16) . N2 C1 1.4078(15) . N2 H2A 0.8900 . N3 N4 1.2277(18) . N3 C8 1.457(2) . N4 N5 1.1258(19) . C1 C2 1.3929(16) . C1 C6 1.3931(17) . C2 C3 1.3796(17) . C2 H2 0.9300 . C3 C4 1.3733(18) . C3 H3 0.9300 . C4 C5 1.3801(18) . C5 C6 1.3733(19) . C5 H5 0.9300 . C6 H6 0.9300 . C7 C8 1.5191(18) . C8 H8A 0.9700 . C8 H8B 0.9700 . loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A _geom_hbond_publ_flag N2 H2A O3 0.89 2.20 3.0892(14) 177 4_565 yes C2 H2 O3 0.93 2.32 2.8950(16) 120 . yes C3 H3 O1 0.93 2.54 3.2941(17) 139 3_666 yes C6 H6 N5 0.93 2.62 3.260(2) 127 4_465 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 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 C7 N2 C1 C2 16.0(2) . . . . C7 N2 C1 C6 -166.24(13) . . . . C6 C1 C2 C3 0.18(19) . . . . N2 C1 C2 C3 177.88(11) . . . . C1 C2 C3 C4 -0.5(2) . . . . C2 C3 C4 C5 0.6(2) . . . . C2 C3 C4 N1 -178.90(11) . . . . O2 N1 C4 C3 -174.54(14) . . . . O1 N1 C4 C3 5.91(19) . . . . O2 N1 C4 C5 6.0(2) . . . . O1 N1 C4 C5 -173.56(13) . . . . C3 C4 C5 C6 -0.3(2) . . . . N1 C4 C5 C6 179.16(13) . . . . C4 C5 C6 C1 0.0(2) . . . . C2 C1 C6 C5 0.1(2) . . . . N2 C1 C6 C5 -177.76(13) . . . . C1 N2 C7 O3 0.2(2) . . . . C1 N2 C7 C8 179.66(13) . . . . N4 N3 C8 C7 72.07(18) . . . . O3 C7 C8 N3 -37.9(2) . . . . N2 C7 C8 N3 142.67(13) . . . .