#------------------------------------------------------------------------------ #$Date: 2023-09-15 04:44:37 +0300 (Fri, 15 Sep 2023) $ #$Revision: 286350 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/02/28/2022860.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_2022860 loop_ _publ_author_name 'Maharramov, Abel' 'Shikhaliyev, Namiq Q.' 'Abdullayeva, Afaq' 'Atakishiyeva, Gulnar T.' 'Niyazova, Ayten' 'Khrustalev, Victor N.' 'Gahramanova, Shahnaz I.' 'Atio\(glu, Zeliha' 'Akkurt, Mehmet' 'Bhattarai, Ajaya' _publ_section_title ; Crystal structure and Hirshfeld surface analysis of 4-azido-2-(3,5-dimethylphenyl)-5-(4-nitrophenyl)-2H-1,2,3-triazole ; _journal_coeditor_code ZN2031 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E Crystallographic Communications' _journal_paper_doi 10.1107/S2056989023007855 _journal_volume 79 _journal_year 2023 _chemical_formula_iupac 'C16 H13 N7 O2' _chemical_formula_moiety 'C16 H13 N7 O2' _chemical_formula_sum 'C16 H13 N7 O2' _chemical_formula_weight 335.33 _chemical_name_systematic ; 4-Azido-2-(3,5-dimethylphenyl)-5-(4-nitrophenyl)-2H-1,2,3-triazole ; _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary difmap _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-2013 _cell_angle_alpha 93.071(9) _cell_angle_beta 105.349(10) _cell_angle_gamma 108.879(11) _cell_formula_units_Z 2 _cell_length_a 7.4400(8) _cell_length_b 9.9200(10) _cell_length_c 11.5200(13) _cell_measurement_reflns_used 1000 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 28.0 _cell_measurement_theta_min 2.1 _cell_volume 766.71(16) _computing_cell_refinement ; iMosflm (Battye et al., 2011) ; _computing_data_collection ; Marccd (Doyle, 2011) ; _computing_data_reduction ; iMosflm (Battye et al., 2011) ; _computing_molecular_graphics ; ORTEP-3 for Windows (Farrugia, 2012) ; _computing_publication_material ; PLATON (Spek, 2020) ; _computing_structure_refinement ; SHELXL (Sheldrick, 2015b) ; _computing_structure_solution ; SHELXT (Sheldrick, 2015a) ; _diffrn_ambient_temperature 100(2) _diffrn_measured_fraction_theta_full 0.986 _diffrn_measured_fraction_theta_max 0.982 _diffrn_measurement_device_type 'Rayonix SX165 CCD' _diffrn_measurement_method '/f scan' _diffrn_radiation_type synchrotron _diffrn_radiation_wavelength 0.79313 _diffrn_reflns_av_R_equivalents 0.0248 _diffrn_reflns_av_unetI/netI 0.0220 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_number 13293 _diffrn_reflns_theta_full 28.417 _diffrn_reflns_theta_max 31.013 _diffrn_reflns_theta_min 2.070 _exptl_absorpt_coefficient_mu 0.131 _exptl_absorpt_correction_T_max 0.990 _exptl_absorpt_correction_T_min 0.969 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; (SCALA; Evans, 2006) ; _exptl_crystal_colour red _exptl_crystal_density_diffrn 1.452 _exptl_crystal_description prism _exptl_crystal_F_000 348 _exptl_crystal_size_max 0.09 _exptl_crystal_size_mid 0.05 _exptl_crystal_size_min 0.03 _refine_diff_density_max 0.273 _refine_diff_density_min -0.217 _refine_ls_extinction_coef 0.074(7) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method SHELXL _refine_ls_goodness_of_fit_ref 1.080 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 229 _refine_ls_number_reflns 3466 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.080 _refine_ls_R_factor_all 0.0529 _refine_ls_R_factor_gt 0.0463 _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^)+(0.0764P)^2^+0.1976P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1274 _refine_ls_wR_factor_ref 0.1333 _reflns_number_gt 2976 _reflns_number_total 3466 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file zn2031sup1.cif _cod_data_source_block I _cod_database_code 2022860 _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 0.988 _shelx_estimated_absorpt_t_max 0.996 _shelx_hkl_file ; 0 0 1 1119.04 33.64 0 0 -3 422.30 13.12 0 0 3 414.88 12.90 0 0 -3 426.66 13.90 0 0 -3 404.38 13.17 0 0 3 436.99 14.16 0 0 4 3725.81 111.98 0 0 -4 3607.97 110.31 0 0 4 3709.67 113.37 0 0 -5 1643.36 49.74 0 0 5 1589.77 48.17 0 0 -5 1568.46 48.61 0 0 -5 1515.67 46.86 0 0 5 1541.50 47.72 0 0 -6 84.93 3.37 0 0 6 78.34 3.29 0 0 -6 85.90 4.20 0 0 -6 80.21 3.84 0 0 6 82.04 3.96 0 0 -7 1.21 1.50 0 0 7 1.44 1.44 0 0 -7 3.70 2.24 0 0 -7 4.26 1.97 0 0 7 2.62 2.05 0 0 -8 630.06 19.69 0 0 8 669.45 20.86 0 0 -8 662.35 21.42 0 0 -8 665.74 21.47 0 0 8 661.54 21.52 0 0 -9 610.85 18.94 0 0 9 619.09 19.45 0 0 -9 610.21 19.78 0 0 -9 634.26 20.70 0 0 9 608.92 19.86 0 0 -10 29.67 2.47 0 0 10 28.25 2.55 0 0 -10 30.69 3.16 0 0 -10 26.88 3.15 0 0 10 30.70 3.18 0 0 -11 37.82 2.66 0 0 11 35.92 2.89 0 0 -11 41.54 3.62 0 0 -11 38.84 3.07 0 0 11 41.62 3.33 0 0 -12 11.95 2.57 0 0 12 12.69 2.76 0 0 -12 12.88 3.03 0 0 -12 12.11 3.02 0 0 12 16.00 2.79 0 0 -13 16.89 2.76 0 0 13 21.37 3.44 0 0 -13 18.63 3.89 0 0 -13 18.00 3.58 0 0 13 18.82 3.29 0 0 14 32.56 4.00 0 0 -14 24.51 4.44 0 0 -14 15.05 3.76 0 0 14 28.43 3.50 0 -1 14 26.80 4.12 0 1 -14 23.76 3.84 0 -1 14 34.30 3.81 0 1 -14 31.50 4.62 0 1 -14 28.99 4.15 0 -1 13 19.39 3.54 0 1 -13 33.53 3.21 0 -1 13 31.54 3.65 0 1 -13 33.59 4.25 0 1 -13 30.33 3.94 0 -1 12 2.73 2.63 0 1 -12 2.74 2.34 0 -1 12 2.15 2.63 0 1 -12 3.23 2.68 0 1 -12 2.39 3.00 0 -1 11 694.15 21.70 0 1 -11 683.82 21.26 0 -1 11 707.39 22.91 0 1 -11 682.53 22.04 0 1 -11 744.19 23.99 0 -1 10 1227.03 37.58 0 1 -10 1170.69 35.76 0 -1 10 1162.14 36.55 0 1 -10 1174.89 36.98 0 1 -10 1232.20 38.95 0 -1 9 6.07 2.02 0 1 -9 1.50 1.61 0 -1 9 2.76 2.50 0 1 -9 5.05 2.39 0 1 -9 4.34 2.23 0 -1 8 75.24 3.28 0 1 -8 73.61 3.16 0 -1 8 71.16 4.00 0 1 -8 79.15 4.15 0 1 -8 79.57 4.31 0 -1 7 494.95 15.45 0 1 -7 491.56 15.34 0 -1 7 467.83 15.47 0 1 -7 487.20 16.03 0 1 -7 479.61 15.87 0 -1 6 50.85 2.41 0 1 -6 48.38 2.24 0 -1 6 46.25 3.05 0 1 -6 46.85 3.08 0 1 -6 54.79 3.33 0 -1 5 490.10 15.16 0 1 -5 511.09 15.82 0 -1 5 512.38 16.68 0 1 -5 560.16 18.10 0 1 -5 522.71 16.87 0 -1 4 678.33 20.73 0 1 -4 675.91 20.61 0 -1 4 604.56 19.26 0 1 -4 619.25 19.73 0 1 -4 660.25 21.02 0 -1 3 313.50 9.75 0 1 -3 318.34 9.86 0 -1 3 332.71 11.04 0 1 -3 321.89 10.72 0 -1 1 3.08 1.10 0 1 -1 3.26 1.07 0 -1 -1 1291.77 38.94 0 1 1 1272.88 38.39 0 -1 -1 1257.54 38.55 0 -1 -1 1280.95 39.23 0 -1 -2 417.46 13.01 0 1 2 416.01 12.96 0 -1 -2 406.00 13.01 0 -1 -2 410.36 13.17 0 1 2 409.23 13.09 0 1 2 399.38 12.82 0 1 3 2904.13 87.45 0 -1 -3 3039.73 93.03 0 -1 -3 2975.16 91.06 0 1 3 2928.35 89.64 0 1 3 2989.69 91.51 0 -1 -4 1623.99 49.19 0 1 4 1691.79 51.22 0 -1 -4 1603.49 49.54 0 -1 -4 1672.42 51.71 0 1 4 1620.76 49.99 0 1 4 1579.44 48.78 0 -1 -5 518.68 16.14 0 1 5 525.94 16.45 0 -1 -5 521.58 16.92 0 -1 -5 531.11 17.16 0 1 5 545.47 17.64 0 1 5 538.85 17.40 0 -1 -6 4421.58 133.12 0 1 6 4407.05 132.60 0 -1 -6 4521.67 138.30 0 -1 -6 4468.39 136.62 0 1 6 4484.54 137.10 0 1 6 4361.85 133.42 0 -1 -7 41.84 2.31 0 1 7 35.87 2.41 0 -1 -7 34.40 2.86 0 -1 -7 32.79 2.95 0 1 7 37.06 2.97 0 -1 -8 666.22 20.76 0 1 8 627.80 19.66 0 -1 -8 662.99 21.50 0 -1 -8 650.56 21.12 0 1 8 674.46 21.92 0 -1 -9 2209.98 67.03 0 1 9 2263.25 68.58 0 -1 -9 2419.84 74.79 0 -1 -9 2229.35 68.90 0 1 9 2242.27 69.25 0 -1 -10 44.22 2.74 0 1 10 50.62 3.02 0 -1 -10 49.28 3.54 0 -1 -10 41.20 3.52 0 1 10 42.31 3.29 0 -1 -11 11.48 1.99 0 1 11 11.85 2.39 0 1 11 9.69 2.71 0 -1 -12 16.48 2.29 0 1 12 15.84 2.74 0 -1 -12 14.16 3.10 0 -1 -12 15.88 3.47 0 1 12 20.31 3.03 0 -1 -13 104.06 4.49 0 1 13 109.64 5.10 0 -1 -13 99.31 5.83 0 -1 -13 103.44 5.44 0 1 13 100.26 5.05 0 -1 -14 15.17 3.42 0 -1 -14 16.84 4.33 0 -2 14 3.96 4.23 0 2 -14 6.54 4.08 0 -2 14 3.28 3.63 0 2 -14 4.33 4.37 0 2 -14 2.29 3.87 0 -2 13 -5.81 3.18 0 2 -13 6.13 3.16 0 -2 13 2.49 3.37 0 2 -13 3.65 3.54 0 2 -13 1.11 2.99 0 -2 12 1.31 2.62 0 2 -12 1.52 2.32 0 -2 12 2.49 3.18 0 2 -12 4.34 2.65 0 2 -12 0.52 3.00 0 -2 11 737.09 22.94 0 2 -11 732.57 22.63 0 -2 11 760.82 24.52 0 2 -11 688.34 22.28 0 2 -11 735.64 23.71 0 -2 10 948.73 29.19 0 2 -10 913.86 27.94 0 -2 10 931.13 29.67 0 2 -10 905.95 28.67 0 2 -10 1001.68 31.82 0 -2 9 44.07 2.60 0 2 -9 43.60 2.47 0 -2 9 43.44 3.34 0 2 -9 46.56 3.08 0 2 -9 41.96 3.20 0 -2 8 37.86 2.23 0 2 -8 39.62 2.13 0 -2 8 37.71 3.16 0 2 -8 37.63 3.10 0 2 -8 44.80 3.34 0 -2 7 71.14 2.92 0 2 -7 77.03 3.10 0 -2 7 68.59 3.79 0 2 -7 76.26 4.00 0 2 -7 85.20 4.29 0 -2 6 2.39 1.11 0 2 -6 1.15 1.07 0 -2 6 -0.27 1.78 0 2 -6 1.57 1.66 0 2 -6 2.23 1.68 0 -2 5 252.80 8.02 0 2 -5 235.53 7.49 0 -2 5 233.59 8.30 0 2 -5 244.08 8.44 0 -2 4 4.36 0.89 0 2 -4 6.80 1.02 0 -2 4 5.18 1.89 0 2 -4 3.65 1.66 0 -2 0 27.28 1.65 0 2 0 27.67 1.61 0 -2 0 25.17 1.87 0 -2 0 19.18 1.82 0 2 0 25.20 1.89 0 -2 -1 2519.93 75.89 0 2 1 2247.11 67.72 0 -2 -1 2411.77 73.82 0 -2 -1 2434.37 74.45 0 2 1 2487.64 76.05 0 2 1 2537.69 77.57 0 -2 -2 1659.50 50.24 0 2 2 1644.98 49.82 0 -2 -2 1523.10 46.94 0 -2 -2 1591.54 48.98 0 2 2 1632.06 50.24 0 2 2 1638.52 50.41 0 -2 -3 1843.54 55.81 0 2 3 1880.66 56.87 0 -2 -3 1948.47 59.91 0 -2 -3 1783.81 54.93 0 2 3 1993.67 61.30 0 2 3 1908.11 58.63 0 -2 -4 536.11 16.72 0 2 4 565.65 17.64 0 -2 -4 545.96 17.61 0 -2 -4 540.31 17.39 0 2 4 565.65 18.24 0 2 4 562.42 18.05 0 -2 -5 432.79 13.80 0 2 5 437.80 13.90 0 -2 -5 438.93 14.51 0 -2 -5 415.68 13.75 0 2 5 435.05 14.35 0 2 5 429.40 14.17 0 -2 -6 3381.97 101.89 0 2 6 3633.80 109.47 0 -2 -6 3690.30 113.13 0 -2 -6 3590.21 110.00 0 2 6 3564.38 109.08 0 2 6 3496.58 107.21 0 -2 -7 22.25 2.16 0 2 7 24.18 2.23 0 -2 -7 27.60 2.63 0 -2 -7 25.39 2.65 0 2 7 27.27 2.62 0 2 7 27.99 2.44 0 -2 -8 1.16 1.78 0 2 8 -1.34 1.99 0 -2 -8 3.78 2.13 0 -2 -8 0.55 1.97 0 2 8 1.97 2.02 0 2 8 4.13 2.23 0 -2 -9 134.68 5.20 0 2 9 125.11 5.05 0 -2 -9 133.03 5.65 0 -2 -9 130.81 5.59 0 2 9 128.37 5.59 0 -2 -10 178.22 6.44 0 2 10 185.48 6.73 0 -2 -10 170.63 6.76 0 -2 -10 171.44 6.99 0 2 10 174.51 6.72 0 -2 -11 255.22 8.68 0 2 11 254.90 8.77 0 -2 -11 272.01 9.77 0 -2 -11 287.35 10.57 0 2 11 271.85 9.69 0 -2 -12 107.34 4.71 0 2 12 100.83 4.60 0 -2 -12 112.32 5.29 0 -2 -12 104.22 5.84 0 2 12 110.40 5.10 0 -2 -13 -2.15 2.45 0 2 13 3.78 3.00 0 -2 -13 1.74 3.13 0 -2 -13 3.28 4.13 0 2 13 2.08 3.07 0 -3 14 -1.61 4.65 0 -3 14 1.31 4.23 0 3 -14 1.97 4.20 0 3 -14 2.26 3.49 0 -3 13 -1.79 3.15 0 -3 13 0.57 3.55 0 3 -13 0.52 3.23 0 3 -13 1.92 3.42 0 -3 12 19.00 2.84 0 -3 12 14.04 3.54 0 3 -12 16.66 3.66 0 3 -12 21.63 3.16 0 -3 11 2.83 2.37 0 3 -11 5.65 2.08 0 -3 11 -0.94 2.87 0 3 -11 2.55 2.31 0 3 -11 6.34 3.13 0 -3 10 363.38 11.66 0 3 -10 367.09 11.80 0 -3 10 379.52 13.17 0 3 -10 350.47 12.12 0 3 -10 383.72 13.29 0 -3 9 356.60 11.41 0 3 -9 348.37 11.04 0 -3 9 344.65 12.07 0 3 -9 367.09 12.72 0 3 -9 357.73 12.30 0 -3 8 413.91 12.96 0 3 -8 457.82 14.29 0 -3 8 418.43 14.16 0 3 -8 438.12 14.75 0 3 -8 439.41 14.74 0 -3 7 32.01 1.81 0 -3 7 28.85 2.81 0 3 -7 35.82 3.00 0 -3 6 58.94 2.32 0 -3 6 55.11 3.29 0 3 -6 56.90 3.36 0 -3 5 167.40 5.42 0 -3 5 171.92 6.44 0 3 -5 179.03 6.72 0 -3 4 717.24 21.78 0 -3 4 793.27 25.02 0 3 -4 811.35 25.62 0 -3 3 36.50 2.39 0 3 -3 39.84 2.50 0 -3 2 4875.20 148.53 0 -3 1 3901.77 119.04 0 -3 -1 1494.20 45.30 0 3 1 1423.17 43.10 0 -3 -1 1436.89 44.30 0 -3 -1 1460.30 45.06 0 3 1 1417.52 43.67 0 3 1 1538.75 47.44 0 -3 -2 792.30 24.39 0 3 2 754.69 23.26 0 -3 -2 799.89 25.10 0 -3 -2 810.06 25.41 0 3 2 789.39 24.73 0 3 2 804.41 25.17 0 -3 -3 5404.69 162.40 0 3 3 5537.06 166.43 0 -3 -3 5822.80 177.57 0 -3 -3 5688.81 173.54 0 -3 -4 3467.53 104.62 0 3 4 3296.41 99.41 0 -3 -4 3072.02 94.15 0 -3 -4 3367.44 103.12 0 3 4 3335.15 102.07 0 3 4 3215.69 98.52 0 -3 -5 662.51 20.63 0 3 5 685.92 21.34 0 -3 -5 698.19 22.34 0 -3 -5 661.54 21.29 0 3 5 694.47 22.31 0 3 5 724.98 23.15 0 -3 -6 49.04 2.81 0 3 6 53.90 2.91 0 -3 -6 48.93 3.18 0 -3 -6 48.80 3.15 0 3 6 52.14 3.41 0 3 6 50.71 3.28 0 -3 -7 12.54 2.00 0 3 7 9.57 2.02 0 -3 -7 8.52 2.29 0 -3 -7 9.35 2.39 0 3 7 15.51 2.37 0 3 7 9.80 2.49 0 -3 -8 982.95 30.35 0 3 8 1034.12 31.82 0 -3 -8 1029.93 32.51 0 -3 -8 1092.56 34.45 0 3 8 950.83 30.09 0 3 8 1030.25 32.67 0 -3 -9 1.08 1.84 0 3 9 3.55 2.13 0 -3 -9 0.53 2.11 0 -3 -9 3.58 2.45 0 3 9 6.02 2.36 0 3 9 2.86 2.08 0 -3 -10 231.33 8.02 0 3 10 220.68 7.75 0 -3 -10 226.49 8.39 0 -3 -10 208.73 8.12 0 3 10 220.19 8.14 0 -3 -11 13.14 2.11 0 3 11 16.01 2.60 0 -3 -11 17.81 3.47 0 -3 -11 17.98 2.92 0 3 11 15.66 2.60 0 -3 -12 242.79 8.36 0 3 12 235.37 8.31 0 -3 -12 251.83 10.07 0 -3 -12 247.15 9.02 0 3 12 242.31 8.83 0 -3 -13 24.47 2.78 0 3 13 22.36 3.24 0 -3 -13 13.75 4.57 0 -3 -13 26.52 3.58 0 3 13 30.11 3.29 0 -4 14 12.75 5.15 0 -4 14 14.92 5.28 0 4 -14 23.42 3.96 0 4 -14 15.21 5.15 0 -4 13 85.36 4.86 0 -4 13 85.95 5.23 0 4 -13 90.42 4.70 0 4 -13 86.72 5.54 0 -4 12 64.59 3.70 0 -4 12 73.16 4.92 0 -4 11 979.08 30.07 0 -4 11 935.65 29.80 0 4 -11 963.90 30.74 0 4 -11 885.61 28.25 0 -4 10 4.88 1.81 0 -4 10 1.79 2.92 0 4 -10 2.97 2.31 0 4 -10 3.50 2.28 0 -4 9 33.19 2.18 0 -4 9 33.09 3.44 0 4 -9 34.61 3.16 0 4 -9 32.25 2.70 0 -4 8 1.28 1.40 0 -4 8 0.82 2.26 0 4 -8 2.84 2.05 0 -4 7 1819.32 55.02 0 -4 7 1853.22 57.49 0 4 -7 1777.35 54.84 0 -4 6 313.50 9.75 0 -4 6 323.83 11.19 0 4 -6 358.21 12.03 0 -4 5 30.04 1.47 0 -4 5 28.28 2.70 0 4 -5 32.96 2.57 0 -4 4 137.97 4.57 0 -4 4 141.74 4.67 0 -4 4 140.22 5.54 0 4 -4 146.14 5.50 0 -4 3 247.47 7.85 0 -4 3 246.83 8.57 0 4 -3 245.37 8.48 0 -4 2 152.10 5.07 0 -4 2 151.74 5.73 0 4 -2 148.52 5.55 0 -4 1 75.47 2.95 0 4 -1 74.81 3.03 0 -4 1 70.46 3.36 0 4 -1 65.67 3.12 0 -4 0 264.75 8.62 0 4 0 260.39 8.41 0 -4 0 264.26 9.01 0 -4 0 250.54 8.54 0 4 0 256.84 8.67 0 -4 -1 41.04 2.24 0 4 1 40.41 2.21 0 -4 -1 38.18 2.49 0 -4 -1 39.10 2.55 0 4 1 41.73 2.63 0 4 1 41.62 2.52 0 -4 -2 35.76 2.29 0 4 2 34.64 2.29 0 -4 -2 32.59 2.39 0 -4 -2 28.70 2.41 0 4 2 28.73 2.21 0 4 2 27.44 2.29 0 -4 -3 2419.84 73.18 0 4 3 2358.50 71.35 0 4 3 2484.41 76.34 0 4 3 2398.86 73.71 0 -4 -4 780.35 24.21 0 4 4 802.63 24.88 0 -4 -4 785.84 24.96 0 -4 -4 785.52 24.92 0 4 4 804.57 25.64 0 4 4 806.67 25.64 0 -4 -5 222.61 7.57 0 4 5 217.12 7.55 0 -4 -5 215.51 7.89 0 -4 -5 214.86 7.83 0 -4 -6 630.71 19.82 0 4 6 605.69 19.00 0 -4 -6 597.29 19.39 0 -4 -6 585.51 19.10 0 4 6 605.04 19.58 0 4 6 608.27 19.58 0 -4 -7 291.22 9.75 0 4 7 308.82 10.32 0 -4 -7 308.33 10.80 0 -4 -7 303.65 10.59 0 4 7 310.11 10.62 0 4 7 305.43 10.64 0 -4 -8 164.34 6.01 0 4 8 163.04 6.09 0 -4 -8 165.63 6.68 0 -4 -8 163.53 6.49 0 4 8 164.98 6.36 0 4 8 162.40 6.47 0 -4 -9 36.24 2.65 0 4 9 35.13 2.76 0 -4 -9 28.31 2.65 0 -4 -9 34.90 3.47 0 4 10 108.95 4.60 0 -4 -10 97.10 4.57 0 -4 -10 95.18 5.20 0 4 10 108.97 4.86 0 -4 -11 140.25 5.55 0 4 11 139.96 5.39 0 4 11 131.16 5.42 0 -4 -12 48.70 3.18 0 4 12 50.66 3.50 0 -4 -12 41.97 5.23 0 -4 -12 48.27 3.78 0 4 12 50.61 3.47 0 -5 13 128.47 5.68 0 -5 13 146.39 7.22 0 5 -13 158.98 6.73 0 5 -13 174.51 8.57 0 -5 12 1.16 2.32 0 -5 12 1.03 3.21 0 5 -12 0.53 3.45 0 5 -12 3.44 2.78 0 -5 11 577.76 17.98 0 -5 11 561.62 18.60 0 5 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115.42 0 -5 -3 12.74 2.03 0 5 3 9.43 1.89 0 -5 -3 11.77 2.18 0 -5 -3 11.54 2.13 0 5 3 14.08 2.00 0 5 3 10.44 2.02 0 -5 -4 118.23 4.58 0 5 4 115.28 4.63 0 -5 -4 105.06 4.65 0 -5 -4 103.38 4.58 0 5 4 114.10 4.96 0 5 4 119.77 4.84 0 -5 -5 20.00 2.26 0 5 5 19.00 2.28 0 -5 -5 19.66 2.58 0 -5 -5 17.27 2.47 0 5 5 21.39 2.45 0 5 5 17.79 2.15 0 -5 -6 289.93 9.65 0 5 6 287.35 9.72 0 -5 -6 300.74 10.51 0 -5 -6 293.64 10.43 0 5 6 276.53 9.72 0 5 6 282.66 9.91 0 -5 -7 22.18 2.42 0 5 7 19.10 2.23 0 -5 -7 22.91 2.53 0 -5 -7 17.32 2.62 0 5 7 20.53 2.87 0 5 7 19.74 2.57 0 -5 -8 21.18 2.20 0 5 8 23.20 2.53 0 -5 -8 14.43 2.76 0 -5 -8 22.04 2.71 0 5 8 19.39 3.12 0 5 8 21.66 2.65 0 -5 -9 93.47 4.07 0 5 9 85.25 4.05 0 -5 -9 71.82 4.50 0 -5 -9 82.47 4.31 0 5 9 82.91 4.76 0 5 9 85.88 4.26 0 -5 -10 12.09 2.37 0 5 10 15.45 2.55 0 -5 -10 6.02 2.74 0 -5 -10 6.46 3.55 0 5 10 6.93 3.23 0 5 10 11.91 2.52 0 -5 -11 105.66 4.44 0 5 11 108.45 4.76 0 5 11 105.09 4.86 0 -5 -12 28.67 2.91 0 5 12 38.07 3.58 0 -5 -12 36.77 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2531.23 76.31 -2 2 -3 2581.27 79.12 -2 2 -3 2658.76 81.44 2 -2 3 2486.03 76.26 2 -2 3 2539.30 77.83 -2 2 -4 152.21 5.04 -2 2 -4 153.23 5.86 -2 2 -4 156.85 5.84 2 -2 4 160.64 6.10 -2 2 -5 595.19 18.35 -2 2 -5 575.18 18.65 -2 2 -5 582.12 18.82 2 -2 5 549.19 17.77 -2 2 -6 683.50 20.97 2 -2 6 688.34 21.21 -2 2 -6 698.19 22.47 -2 2 -6 674.94 21.70 2 -2 6 675.91 21.78 -2 2 -7 43.99 2.31 2 -2 7 42.12 2.39 -2 2 -7 32.90 2.97 -2 2 -7 40.68 3.15 2 -2 7 40.57 3.03 -2 2 -8 1008.78 30.80 2 -2 8 1007.65 30.88 -2 2 -8 979.24 30.93 -2 2 -8 1011.04 32.00 2 -2 8 997.48 31.54 -2 2 -9 54.77 2.83 2 -2 9 53.90 2.95 -2 2 -9 54.21 3.54 -2 2 -9 50.45 3.02 2 -2 9 47.25 3.29 -2 2 -10 1110.32 34.00 2 -2 10 1087.23 33.34 -2 2 -10 1089.33 34.16 -2 2 -10 1147.77 36.19 2 -2 10 1047.84 33.13 -2 2 -11 -0.05 2.29 2 -2 11 -0.97 2.68 -2 2 -11 -0.52 2.44 -2 2 -11 -0.63 3.08 2 -2 11 0.00 2.71 -2 2 -12 9.19 3.18 2 -2 12 19.71 3.41 -2 2 -12 18.52 3.37 -2 2 -12 12.17 3.60 2 -2 12 12.30 3.02 -2 2 -13 -1.42 4.16 2 -2 13 48.40 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-4 465.40 14.56 -2 1 4 474.28 15.19 2 -1 -4 461.53 14.77 -2 1 2 861.07 26.31 -2 1 2 803.76 24.92 2 -1 -2 825.56 25.54 -2 1 0 859.13 26.59 -2 1 0 890.93 27.60 -2 1 -1 146.98 5.34 -2 1 -1 152.41 5.47 2 -1 1 144.43 5.17 2 -1 1 131.90 4.88 -2 1 -2 10.98 1.29 -2 1 -2 8.94 1.68 -2 1 -2 8.27 1.76 2 -1 2 8.72 1.74 2 -1 2 10.70 1.74 -2 1 -3 3217.31 96.84 -2 1 -3 3314.17 101.44 -2 1 -3 3236.68 99.04 2 -1 3 3259.28 99.78 2 -1 3 3217.31 98.47 -2 1 -4 672.36 20.68 2 -1 4 722.08 22.20 -2 1 -4 737.25 23.39 -2 1 -4 688.34 21.87 2 -1 4 670.74 21.41 2 -1 4 662.19 21.20 -2 1 -5 2.73 1.39 2 -1 5 7.04 1.50 -2 1 -5 6.80 1.89 -2 1 -5 5.89 2.03 2 -1 5 4.07 1.87 2 -1 5 4.13 2.15 -2 1 -6 281.21 9.20 2 -1 6 279.76 9.12 -2 1 -6 278.31 9.69 -2 1 -6 265.23 9.43 2 -1 6 263.29 9.40 2 -1 6 285.57 10.04 -2 1 -7 168.05 5.80 2 -1 7 167.56 5.89 -2 1 -7 169.82 6.81 -2 1 -7 163.04 6.38 2 -1 7 168.05 6.63 -2 1 -8 1908.11 57.94 2 -1 8 1974.29 59.86 -2 1 -8 2035.64 62.94 -2 1 -8 1906.49 58.97 2 -1 8 1903.26 59.02 -2 1 -9 304.94 9.91 2 -1 9 291.70 9.69 -2 1 -9 272.17 9.75 -2 1 -9 292.35 10.36 2 -1 9 281.37 10.04 -2 1 -10 228.42 7.75 2 -1 10 221.81 7.73 -2 1 -10 239.24 8.89 -2 1 -10 217.77 8.33 2 -1 10 218.74 8.15 -2 1 -11 29.27 2.79 2 -1 11 28.35 3.03 -2 1 -11 24.70 3.41 -2 1 -11 22.44 3.03 2 -1 11 24.89 2.92 -2 1 -12 177.90 6.78 2 -1 12 163.85 6.65 -2 1 -12 171.12 7.04 -2 1 -12 177.09 7.52 2 -1 12 156.73 6.54 -2 1 -13 7.59 3.87 2 -1 13 15.67 3.79 -2 1 -13 9.85 4.37 -2 1 -13 14.21 3.70 2 -1 13 13.37 3.31 -2 0 14 27.59 3.58 2 0 -14 26.72 3.15 -2 0 14 26.85 3.97 2 0 -14 36.77 4.10 2 0 -14 22.84 4.52 -2 0 13 181.45 6.96 2 0 -13 179.35 6.75 -2 0 13 177.90 7.46 2 0 -13 157.57 6.83 2 0 -13 163.37 6.97 -2 0 12 16.32 2.66 2 0 -12 6.51 2.10 -2 0 12 8.88 3.29 2 0 -12 14.24 3.24 2 0 -12 6.31 2.87 -2 0 11 6.22 2.50 2 0 -11 12.22 2.20 -2 0 11 6.93 2.70 2 0 -11 11.53 2.68 2 0 -11 13.92 2.84 -2 0 10 2.20 2.00 2 0 -10 3.23 1.84 -2 0 10 3.13 2.79 2 0 -10 2.73 2.58 2 0 -10 5.02 2.60 -2 0 9 820.55 25.43 2 0 -9 776.64 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14.56 2 1 -1 440.54 14.27 -2 -1 0 857.36 26.80 -2 -1 0 887.87 27.77 2 1 0 938.88 29.32 2 1 0 931.13 29.20 -2 -1 -1 227.94 7.52 -2 -1 -1 219.71 7.70 -2 -1 -1 233.59 8.22 2 1 1 237.79 8.27 2 1 1 238.43 8.41 -2 -1 -2 122.24 4.57 -2 -1 -2 116.79 4.86 -2 -1 -2 114.24 4.63 2 1 2 126.19 5.07 2 1 2 121.54 4.89 -2 -1 -3 206.31 6.93 2 1 3 206.15 7.02 -2 -1 -3 205.82 7.38 -2 -1 -3 213.90 7.80 2 1 3 225.52 8.06 2 1 3 231.33 8.23 -2 -1 -4 25.60 2.18 2 1 4 21.76 1.99 -2 -1 -4 19.82 2.42 -2 -1 -4 24.09 2.37 2 1 4 26.31 2.58 2 1 4 22.63 2.39 -2 -1 -5 2197.07 66.44 2 1 5 2134.11 64.67 -2 -1 -5 2117.97 65.38 -2 -1 -5 2155.10 66.59 2 1 5 2145.41 66.22 2 1 5 2148.64 66.48 -2 -1 -6 19.31 2.05 2 1 6 27.01 2.31 -2 -1 -6 18.79 2.41 -2 -1 -6 25.05 2.66 2 1 6 26.86 2.66 2 1 6 24.67 2.74 -2 -1 -7 463.31 14.93 2 1 7 462.98 14.77 -2 -1 -7 493.49 16.24 -2 -1 -7 485.91 16.09 2 1 7 472.67 15.74 2 1 7 509.31 17.00 -2 -1 -8 23.78 2.13 2 1 8 21.57 2.31 -2 -1 -8 23.49 2.62 -2 -1 -8 15.76 2.39 2 1 8 19.69 2.89 2 1 8 19.69 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2.94 -8 0 9 8.67 5.38 -8 0 9 12.91 3.37 8 0 -9 19.55 4.13 -8 0 8 3.26 2.29 -8 0 8 -0.69 4.83 -8 0 8 3.02 3.31 8 0 -8 2.71 3.29 -8 0 7 97.18 4.28 -8 0 7 109.18 6.34 -8 0 7 98.38 5.28 8 0 -7 93.19 5.17 -8 0 6 0.97 2.68 -8 0 6 3.16 4.04 -8 0 6 -2.34 2.94 8 0 -6 -0.63 2.95 -8 0 5 717.07 22.41 -8 0 5 711.42 22.91 -8 0 5 782.78 25.23 8 0 -5 752.59 24.26 -8 0 4 195.82 7.07 -8 0 4 188.07 7.55 -8 0 4 189.36 7.89 8 0 -4 197.91 7.72 -8 0 3 477.67 16.39 -8 0 3 440.22 14.77 8 0 -3 441.19 14.85 -8 0 2 113.29 6.04 -8 0 2 107.51 5.33 8 0 -2 115.76 5.50 -8 0 1 163.37 6.25 -8 0 1 144.46 6.68 -8 0 1 157.78 6.60 8 0 -1 173.05 7.02 -8 0 0 3.73 2.74 -8 0 0 -2.24 3.71 -8 0 0 0.79 2.84 8 0 0 2.71 3.54 -8 0 -1 15.69 2.99 -8 0 -1 13.29 3.23 -8 0 -1 15.92 3.78 8 0 1 16.92 4.05 -8 0 -2 43.47 3.65 -8 0 -2 40.87 3.94 -8 0 -2 41.05 4.89 8 0 2 46.44 4.68 -8 0 -3 2.49 4.23 8 0 3 -2.60 5.36 -8 -1 10 -3.49 3.29 -8 -1 10 3.65 3.76 -8 -1 10 -0.40 7.18 8 1 -10 0.90 4.10 -8 -1 9 2.97 2.83 -8 -1 9 7.52 3.52 -8 -1 9 2.39 5.73 8 1 -9 4.86 3.70 -8 -1 8 2.00 2.31 -8 -1 8 4.47 5.15 -8 -1 8 0.31 3.29 8 1 -8 3.66 3.29 -8 -1 7 320.92 10.64 8 1 -7 324.64 11.54 -8 -1 6 26.96 3.20 -8 -1 6 22.02 3.45 -8 -1 6 22.89 4.79 8 1 -6 21.21 3.47 -8 -1 5 430.70 13.93 -8 -1 5 436.02 14.79 -8 -1 5 474.61 16.29 8 1 -5 461.37 15.64 -8 -1 4 20.81 3.49 -8 -1 4 21.81 4.10 8 1 -4 20.57 3.55 -8 -1 3 476.22 16.37 -8 -1 3 451.84 15.14 8 1 -3 453.46 15.26 -8 -1 2 180.80 6.97 -8 -1 2 169.50 6.88 -8 -1 2 168.37 7.67 8 1 -2 170.15 6.89 -8 -1 1 -0.03 2.55 -8 -1 1 7.36 4.00 -8 -1 1 -0.97 2.94 8 1 -1 -1.70 2.95 -8 -1 0 28.49 2.78 -8 -1 0 24.55 4.34 -8 -1 0 17.87 2.99 8 1 0 19.52 3.89 -8 -1 -1 3.62 2.84 -8 -1 -1 1.37 3.05 -8 -1 -1 1.86 3.84 8 1 1 -0.27 3.83 -8 -1 -2 14.30 3.97 -8 -2 9 0.55 4.05 8 2 -9 0.29 3.91 -8 -2 8 1.02 2.83 -8 -2 8 3.26 3.49 -8 -2 8 -4.37 5.81 8 2 -8 -2.24 3.42 -8 -2 7 213.09 7.59 -8 -2 7 205.18 9.44 -8 -2 7 200.66 7.83 8 2 -7 207.28 8.09 -8 -2 6 0.89 2.71 -8 -2 6 0.50 4.89 -8 -2 6 -0.60 2.92 8 2 -6 2.07 3.20 -8 -2 5 179.19 6.76 -8 -2 5 175.15 7.09 -8 -2 5 171.60 8.02 8 2 -5 190.00 7.52 -8 -2 4 -2.23 2.86 -8 -2 4 7.70 4.52 -8 -2 4 1.97 2.94 8 2 -4 1.52 3.18 -8 -2 3 82.59 4.08 -8 -2 3 71.24 5.44 -8 -2 3 73.81 4.25 8 2 -3 84.02 5.04 -8 -2 2 128.82 5.36 -8 -2 2 129.68 6.94 -8 -2 2 128.34 5.73 8 2 -2 133.79 6.13 -8 -2 1 185.32 6.63 8 2 -1 186.45 7.73 -8 -2 0 51.98 3.44 -8 -2 0 43.54 5.94 -8 -2 0 51.67 3.68 8 2 0 64.80 4.99 -8 -3 7 20.66 3.96 -8 -3 6 11.67 3.16 -8 -3 6 7.93 5.97 -8 -3 6 14.24 3.26 8 3 -6 11.69 3.55 -8 -3 5 37.81 3.60 -8 -3 5 18.74 5.59 -8 -3 5 31.04 3.57 8 3 -5 39.65 4.23 -8 -3 4 91.50 4.21 -8 -3 4 73.55 4.07 -8 -3 4 65.94 6.34 8 3 -4 97.86 5.60 -8 -3 3 22.94 3.12 -8 -3 3 21.70 3.18 -8 -3 3 16.72 5.18 8 3 -3 26.43 4.25 -8 -3 2 26.33 2.89 -8 -3 2 24.97 3.58 8 3 -2 25.51 4.13 -9 8 4 207.12 7.59 -9 8 3 80.26 4.63 -9 8 2 266.52 9.56 -9 7 6 8.81 2.76 -9 7 5 149.31 5.86 -9 7 4 19.21 3.12 -9 7 3 63.72 3.86 -9 7 2 59.33 4.07 -9 7 1 26.56 3.57 -9 7 0 222.61 8.60 -9 6 7 -1.37 2.86 -9 6 6 28.99 3.13 -9 6 5 39.37 3.37 -9 6 4 147.87 5.89 -9 6 3 9.33 3.18 -9 6 2 -0.44 3.20 -9 6 1 58.05 4.08 -9 6 0 72.37 4.36 -9 6 0 80.93 5.17 -9 6 0 76.28 6.97 -9 6 -1 93.79 5.55 -9 6 -1 89.88 5.52 -9 5 8 6.15 2.91 9 -5 -8 1.73 4.60 9 -5 -8 8.98 4.70 -9 5 7 23.36 2.99 -9 5 6 7.17 2.84 -9 5 5 10.04 2.71 9 -5 -5 10.02 2.91 -9 5 4 -0.73 2.79 9 -5 -4 5.81 3.73 -9 5 3 9.10 2.97 -9 5 3 10.01 3.13 -9 5 3 3.92 4.50 9 -5 -3 9.17 4.33 -9 5 2 65.49 4.00 -9 5 2 58.31 5.63 -9 5 2 64.22 4.65 9 -5 -2 64.15 5.62 -9 5 1 -0.10 2.97 -9 5 1 1.15 3.79 -9 5 1 1.65 5.33 9 -5 -1 2.41 5.10 -9 5 0 45.60 3.84 -9 5 0 54.34 5.10 -9 5 0 51.75 6.25 9 -5 0 58.07 6.72 -9 5 -1 99.75 5.29 -9 5 -1 100.22 5.33 -9 5 -1 104.74 8.06 -9 5 -1 107.66 6.42 9 -5 1 127.84 8.27 -9 4 8 15.24 6.42 -9 4 8 -1.42 4.15 9 -4 -8 26.78 5.57 -9 4 7 66.20 3.75 9 -4 -7 67.91 5.47 -9 4 6 69.00 3.84 9 -4 -6 65.49 4.99 -9 4 5 6.39 2.87 -9 4 5 1.28 3.31 -9 4 5 7.33 4.58 9 -4 -5 6.55 4.00 -9 4 4 127.24 5.52 9 -4 -4 146.24 7.02 -9 4 3 2.81 2.74 -9 4 3 -1.55 4.44 -9 4 3 -1.78 3.81 9 -4 -3 -1.70 4.07 -9 4 2 106.74 5.13 -9 4 2 99.57 6.28 -9 4 2 98.99 5.80 9 -4 -2 116.36 6.47 -9 4 1 13.92 3.21 -9 4 1 13.64 5.29 -9 4 1 17.68 4.10 9 -4 -1 16.95 4.76 -9 4 0 1.68 3.12 -9 4 0 -0.84 2.94 -9 4 0 1.89 5.99 -9 4 0 -5.13 4.08 9 -4 0 -0.81 5.34 -9 4 -1 0.27 3.44 -9 4 -1 6.76 3.76 -9 4 -1 4.04 6.31 -9 4 -1 3.89 4.96 9 -4 1 2.76 6.13 -9 3 8 8.36 2.65 -9 3 8 -2.62 4.08 -9 3 8 4.60 6.89 9 -3 -8 4.44 4.91 -9 3 7 24.65 3.13 9 -3 -7 22.15 4.57 -9 3 6 0.13 2.74 -9 3 6 2.02 5.36 -9 3 6 1.79 3.94 9 -3 -6 4.62 4.10 -9 3 5 13.08 2.50 -9 3 5 13.61 5.60 -9 3 5 3.37 4.04 9 -3 -5 5.50 3.96 -9 3 4 41.71 3.47 -9 3 4 41.81 5.36 -9 3 4 30.70 4.07 9 -3 -4 40.97 4.50 -9 3 3 3.91 2.91 -9 3 3 2.53 3.68 -9 3 3 7.02 5.23 9 -3 -3 -1.55 4.18 -9 3 2 22.29 3.23 -9 3 2 24.99 5.28 -9 3 2 29.93 3.91 9 -3 -2 26.67 4.60 -9 3 1 87.53 4.67 -9 3 1 87.53 5.78 -9 3 1 88.95 6.60 9 -3 -1 87.33 5.83 -9 3 0 12.04 3.24 -9 3 0 2.21 3.13 -9 3 0 11.57 6.30 -9 3 0 8.65 4.63 9 -3 0 9.25 5.04 -9 3 -1 5.46 3.58 -9 3 -1 13.54 3.36 -9 3 -1 4.07 6.07 -9 3 -1 9.69 4.75 9 -3 1 15.14 5.28 -9 2 8 43.80 3.47 -9 2 8 37.69 4.91 -9 2 8 40.99 7.49 9 -2 -8 42.07 5.09 -9 2 7 130.71 5.28 -9 2 7 135.15 8.44 -9 2 7 125.82 6.57 9 -2 -7 119.30 6.72 -9 2 6 127.63 5.23 9 -2 -6 142.51 7.04 -9 2 5 0.16 2.76 -9 2 5 0.29 5.38 -9 2 5 -1.65 3.65 9 -2 -5 -0.48 3.73 -9 2 4 131.50 5.54 -9 2 4 137.12 6.51 -9 2 4 138.91 7.99 9 -2 -4 123.98 6.34 -9 2 3 11.62 2.84 -9 2 3 11.54 5.09 -9 2 3 15.29 3.58 9 -2 -3 18.37 4.13 -9 2 2 34.55 3.52 -9 2 2 38.95 5.91 -9 2 2 40.15 4.26 9 -2 -2 33.11 4.96 -9 2 1 8.85 3.33 -9 2 1 7.43 3.15 -9 2 1 5.41 3.76 -9 2 1 11.07 5.81 9 -2 -1 6.67 4.33 -9 2 0 -1.16 3.21 -9 2 0 0.53 3.13 -9 2 0 -3.71 5.88 -9 2 0 0.10 4.57 9 -2 0 2.99 4.57 -9 1 8 2.81 3.23 -9 1 8 1.08 4.55 9 -1 -8 -0.40 4.23 -9 1 7 24.09 3.15 -9 1 7 26.60 4.20 -9 1 7 30.16 6.96 9 -1 -7 32.14 4.76 -9 1 6 6.02 2.89 -9 1 6 18.73 6.25 -9 1 6 12.66 3.65 9 -1 -6 10.40 4.47 -9 1 5 -0.03 2.89 -9 1 5 4.97 3.71 -9 1 5 -4.13 5.50 9 -1 -5 11.32 4.16 -9 1 4 19.71 3.23 -9 1 4 26.70 4.04 -9 1 4 29.28 6.18 9 -1 -4 23.92 3.99 -9 1 3 9.78 3.00 -9 1 3 8.25 3.84 -9 1 3 3.26 5.94 9 -1 -3 10.74 3.89 -9 1 2 3.16 3.12 -9 1 2 6.75 2.62 -9 1 2 4.73 5.54 -9 1 2 6.49 3.71 9 -1 -2 5.46 4.04 -9 1 1 35.03 3.57 -9 1 1 34.09 3.41 -9 1 1 28.31 6.44 -9 1 1 33.46 4.23 9 -1 -1 32.75 4.92 -9 0 6 28.28 3.39 -9 0 6 38.45 6.89 -9 0 6 33.87 4.07 9 0 -6 43.15 5.28 -9 0 5 30.07 3.47 -9 0 5 25.96 3.81 -9 0 5 29.41 6.75 9 0 -5 34.08 4.76 -9 0 4 55.97 3.91 -9 0 4 48.85 4.18 -9 0 4 42.02 6.44 9 0 -4 59.45 5.54 -9 0 3 48.91 3.89 -9 0 3 49.24 4.60 -9 0 3 55.60 6.88 9 0 -3 47.98 5.02 -9 0 2 5.26 3.16 -9 0 2 9.28 3.91 9 0 -2 4.04 4.57 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' ; _shelx_hkl_checksum 17793 _shelx_res_file ; TITL GTS176 in P-1 CELL 0.79313 7.4400 9.9200 11.5200 93.071 105.349 108.879 ZERR 2.00 0.0008 0.0010 0.0013 0.009 0.010 0.011 LATT 1 SFAC C H N O DISP C 0.0047 0.0021 14.6694 DISP H -0 0 0.6283 DISP N 0.0086 0.0042 25.8896 DISP O 0.0148 0.0078 43.7128 UNIT 32 26 14 4 TEMP -173.0 SIZE 0.03 0.05 0.09 OMIT 6 -10 1 OMIT -5 12 0 OMIT -7 11 0 OMIT -6 12 1 OMIT 6 -12 1 OMIT 7 -11 1 OMIT 5 -10 1 OMIT -2 2 6 OMIT 2 -1 1 OMIT 1 1 4 OMIT -2 4 1 OMIT -1 1 1 OMIT 0 2 0 OMIT -2 1 2 OMIT -1 4 4 OMIT 2 0 5 L.S. 12 BOND $H ACTA CONF WGHT 0.076400 0.197600 EXTI 0.074390 FVAR 1.89077 O1 4 0.182067 0.761972 0.922887 11.00000 0.05707 0.04657 = 0.03885 0.00073 0.02237 0.02391 O2 4 -0.033687 0.698792 0.743185 11.00000 0.04072 0.04416 = 0.05088 0.00607 0.01623 0.02473 N1 3 0.473218 0.306200 0.546702 11.00000 0.02876 0.03280 = 0.02947 0.00190 0.00774 0.01522 N2 3 0.597760 0.238702 0.538289 11.00000 0.02630 0.03234 = 0.02727 0.00299 0.00646 0.01441 N3 3 0.746686 0.256752 0.640528 11.00000 0.02729 0.03340 = 0.02830 0.00412 0.00593 0.01331 N4 3 0.832390 0.388045 0.842464 11.00000 0.02923 0.03763 = 0.03053 -0.00143 0.00504 0.01536 N5 3 0.969046 0.340313 0.870910 11.00000 0.03308 0.03673 = 0.02885 0.00316 0.00646 0.01342 N6 3 1.100291 0.305847 0.910743 11.00000 0.03507 0.04551 = 0.03644 0.00585 0.00570 0.01957 N7 3 0.118388 0.698035 0.817919 11.00000 0.04019 0.03171 = 0.03831 0.00517 0.01929 0.01596 C4 1 0.711636 0.341373 0.718998 11.00000 0.02759 0.03167 = 0.02861 0.00460 0.00694 0.01227 C5 1 0.541627 0.373709 0.662011 11.00000 0.02777 0.03042 = 0.02716 0.00350 0.00770 0.01158 C6 1 0.574953 0.154427 0.427502 11.00000 0.02897 0.02875 = 0.02897 0.00350 0.01058 0.01269 C7 1 0.416487 0.143114 0.326459 11.00000 0.02680 0.02889 = 0.03113 0.00268 0.00906 0.01173 AFIX 43 H7 2 0.323985 0.188470 0.332344 11.00000 -1.20000 AFIX 0 C8 1 0.394580 0.064797 0.216672 11.00000 0.02980 0.02938 = 0.03202 0.00261 0.00931 0.01042 C9 1 0.533300 -0.001752 0.211771 11.00000 0.03604 0.03061 = 0.03441 0.00144 0.01426 0.01385 AFIX 43 H9 2 0.518550 -0.056220 0.137279 11.00000 -1.20000 AFIX 0 C10 1 0.691512 0.009990 0.313007 11.00000 0.03424 0.03325 = 0.03792 0.00521 0.01462 0.01671 C11 1 0.712551 0.089211 0.422558 11.00000 0.03057 0.03694 = 0.03344 0.00584 0.00927 0.01743 AFIX 43 H11 2 0.819644 0.098409 0.492860 11.00000 -1.20000 AFIX 0 C12 1 0.226926 0.053740 0.105974 11.00000 0.03590 0.03837 = 0.03143 -0.00285 0.00489 0.01518 AFIX 137 H12A 2 0.118566 -0.038522 0.095205 11.00000 -1.50000 H12B 2 0.274375 0.059511 0.034091 11.00000 -1.50000 H12C 2 0.178269 0.133005 0.116280 11.00000 -1.50000 AFIX 0 C13 1 0.841614 -0.059595 0.305375 11.00000 0.04108 0.04840 = 0.04492 0.00187 0.01359 0.02675 AFIX 137 H13A 2 0.973193 0.015106 0.321929 11.00000 -1.50000 H13B 2 0.802617 -0.113691 0.223579 11.00000 -1.50000 H13C 2 0.846544 -0.125403 0.365659 11.00000 -1.50000 AFIX 0 C14 1 0.437322 0.458709 0.705181 11.00000 0.02794 0.02918 = 0.02729 0.00313 0.00796 0.01102 C15 1 0.504341 0.532300 0.824273 11.00000 0.03118 0.03569 = 0.02789 0.00205 0.00564 0.01330 AFIX 43 H15 2 0.622107 0.528630 0.879574 11.00000 -1.20000 AFIX 0 C16 1 0.400419 0.610517 0.862284 11.00000 0.03655 0.03436 = 0.02784 0.00043 0.00907 0.01310 AFIX 43 H16 2 0.445301 0.659975 0.943262 11.00000 -1.20000 AFIX 0 C17 1 0.230068 0.615088 0.779922 11.00000 0.03292 0.03010 = 0.03243 0.00384 0.01392 0.01365 C18 1 0.159580 0.543081 0.661227 11.00000 0.03096 0.03658 = 0.03202 0.00281 0.00753 0.01603 AFIX 43 H18 2 0.042124 0.547736 0.606319 11.00000 -1.20000 AFIX 0 C19 1 0.263124 0.464651 0.624431 11.00000 0.03195 0.03613 = 0.02748 -0.00017 0.00551 0.01590 AFIX 43 H19 2 0.215963 0.414237 0.543674 11.00000 -1.20000 AFIX 0 HKLF 4 REM GTS176 in P-1 REM R1 = 0.0463 for 2976 Fo > 4sig(Fo) and 0.0529 for all 3466 data REM 229 parameters refined using 0 restraints END WGHT 0.0764 0.1975 REM Highest difference peak 0.273, deepest hole -0.217, 1-sigma level 0.044 Q1 1 0.6430 0.1216 0.4203 11.00000 0.05 0.27 Q2 1 0.3337 0.4568 0.6629 11.00000 0.05 0.26 Q3 1 0.4942 0.4162 0.6820 11.00000 0.05 0.26 Q4 1 0.5081 0.1508 0.3809 11.00000 0.05 0.25 Q5 1 0.4636 0.0373 0.2195 11.00000 0.05 0.25 Q6 1 0.1936 0.5811 0.7276 11.00000 0.05 0.25 Q7 1 0.1778 -0.0474 0.0413 11.00000 0.05 0.24 Q8 1 0.6354 0.3737 0.6983 11.00000 0.05 0.21 Q9 1 0.2882 0.1365 0.0685 11.00000 0.05 0.20 Q10 1 0.3205 0.6153 0.8210 11.00000 0.05 0.20 Q11 1 0.1720 0.6478 0.7980 11.00000 0.05 0.20 Q12 1 0.4708 0.4937 0.7624 11.00000 0.05 0.20 Q13 1 0.0918 0.0589 0.1354 11.00000 0.05 0.20 Q14 1 0.8645 0.3605 0.8628 11.00000 0.05 0.19 Q15 1 0.5880 0.1981 0.4794 11.00000 0.05 0.19 Q16 1 0.7715 0.3657 0.7856 11.00000 0.05 0.18 Q17 1 0.4114 0.1051 0.2750 11.00000 0.05 0.18 Q18 1 0.9138 0.1124 0.5073 11.00000 0.05 0.18 Q19 1 0.6937 0.0549 0.3634 11.00000 0.05 0.18 Q20 1 0.2047 0.4978 0.6509 11.00000 0.05 0.17 ; _shelx_res_checksum 77698 _shelxl_version_number .2013 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group O O1 0.18207(18) 0.76197(12) 0.92289(10) 0.0446(3) Uani d 1 . . O O2 -0.03369(17) 0.69879(12) 0.74319(11) 0.0423(3) Uani d 1 . . N N1 0.47322(16) 0.30620(12) 0.54670(10) 0.0295(3) Uani d 1 . . N N2 0.59776(16) 0.23870(12) 0.53829(10) 0.0280(3) Uani d 1 . . N N3 0.74669(16) 0.25675(12) 0.64053(10) 0.0295(3) Uani d 1 . . N N4 0.83239(17) 0.38805(13) 0.84246(10) 0.0326(3) Uani d 1 . . N N5 0.96905(17) 0.34031(13) 0.87091(10) 0.0332(3) Uani d 1 . . N N6 1.10029(19) 0.30585(14) 0.91074(12) 0.0387(3) Uani d 1 . . N N7 0.11839(19) 0.69804(13) 0.81792(11) 0.0343(3) Uani d 1 . . C C4 0.71164(19) 0.34137(14) 0.71900(12) 0.0291(3) Uani d 1 . . C C5 0.54163(19) 0.37371(14) 0.66201(12) 0.0282(3) Uani d 1 . . C C6 0.57495(19) 0.15443(14) 0.42750(12) 0.0279(3) Uani d 1 . . C C7 0.41649(19) 0.14311(14) 0.32646(12) 0.0284(3) Uani d 1 . . H H7 0.3240 0.1885 0.3323 0.034 Uiso calc 1 . . C C8 0.3946(2) 0.06480(14) 0.21667(12) 0.0305(3) Uani d 1 . . C C9 0.5333(2) -0.00175(14) 0.21177(13) 0.0325(3) Uani d 1 . . H H9 0.5185 -0.0562 0.1373 0.039 Uiso calc 1 . . C C10 0.6915(2) 0.00999(15) 0.31301(13) 0.0331(3) Uani d 1 . . C C11 0.7126(2) 0.08921(15) 0.42256(13) 0.0323(3) Uani d 1 . . H H11 0.8196 0.0984 0.4929 0.039 Uiso calc 1 . . C C12 0.2269(2) 0.05374(16) 0.10597(13) 0.0361(3) Uani d 1 . . H H12A 0.1186 -0.0385 0.0952 0.054 Uiso calc 1 . . H H12B 0.2744 0.0595 0.0341 0.054 Uiso calc 1 . . H H12C 0.1783 0.1330 0.1163 0.054 Uiso calc 1 . . C C13 0.8416(2) -0.05959(18) 0.30537(15) 0.0420(4) Uani d 1 . . H H13A 0.9732 0.0151 0.3219 0.063 Uiso calc 1 . . H H13B 0.8026 -0.1137 0.2236 0.063 Uiso calc 1 . . H H13C 0.8465 -0.1254 0.3657 0.063 Uiso calc 1 . . C C14 0.43732(19) 0.45871(14) 0.70518(12) 0.0280(3) Uani d 1 . . C C15 0.5043(2) 0.53230(15) 0.82427(12) 0.0319(3) Uani d 1 . . H H15 0.6221 0.5286 0.8796 0.038 Uiso calc 1 . . C C16 0.4004(2) 0.61052(15) 0.86228(12) 0.0330(3) Uani d 1 . . H H16 0.4453 0.6600 0.9433 0.040 Uiso calc 1 . . C C17 0.2301(2) 0.61509(14) 0.77992(12) 0.0303(3) Uani d 1 . . C C18 0.1596(2) 0.54308(15) 0.66123(13) 0.0326(3) Uani d 1 . . H H18 0.0421 0.5477 0.6063 0.039 Uiso calc 1 . . C C19 0.2631(2) 0.46465(15) 0.62443(12) 0.0317(3) Uani d 1 . . H H19 0.2160 0.4142 0.5437 0.038 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 O1 0.0571(7) 0.0466(6) 0.0388(6) 0.0239(5) 0.0224(5) 0.0007(5) O2 0.0407(6) 0.0442(6) 0.0509(6) 0.0247(5) 0.0162(5) 0.0061(5) N1 0.0288(5) 0.0328(6) 0.0295(6) 0.0152(5) 0.0077(4) 0.0019(4) N2 0.0263(5) 0.0323(6) 0.0273(5) 0.0144(4) 0.0065(4) 0.0030(4) N3 0.0273(5) 0.0334(6) 0.0283(6) 0.0133(4) 0.0059(4) 0.0041(4) N4 0.0292(6) 0.0376(6) 0.0305(6) 0.0154(5) 0.0050(5) -0.0014(5) N5 0.0331(6) 0.0367(6) 0.0288(6) 0.0134(5) 0.0065(5) 0.0032(5) N6 0.0351(6) 0.0455(7) 0.0364(6) 0.0196(5) 0.0057(5) 0.0058(5) N7 0.0402(6) 0.0317(6) 0.0383(6) 0.0160(5) 0.0193(5) 0.0052(5) C4 0.0276(6) 0.0317(6) 0.0286(6) 0.0123(5) 0.0069(5) 0.0046(5) C5 0.0278(6) 0.0304(6) 0.0272(6) 0.0116(5) 0.0077(5) 0.0035(5) C6 0.0290(6) 0.0288(6) 0.0290(6) 0.0127(5) 0.0106(5) 0.0035(5) C7 0.0268(6) 0.0289(6) 0.0311(7) 0.0117(5) 0.0091(5) 0.0027(5) C8 0.0298(6) 0.0294(6) 0.0320(7) 0.0104(5) 0.0093(5) 0.0026(5) C9 0.0360(7) 0.0306(6) 0.0344(7) 0.0139(5) 0.0143(6) 0.0014(5) C10 0.0342(7) 0.0332(7) 0.0379(7) 0.0167(6) 0.0146(6) 0.0052(5) C11 0.0306(6) 0.0369(7) 0.0334(7) 0.0174(6) 0.0093(5) 0.0058(5) C12 0.0359(7) 0.0384(7) 0.0314(7) 0.0152(6) 0.0049(6) -0.0029(5) C13 0.0411(8) 0.0484(8) 0.0449(8) 0.0268(7) 0.0136(6) 0.0019(7) C14 0.0279(6) 0.0292(6) 0.0273(6) 0.0110(5) 0.0080(5) 0.0031(5) C15 0.0312(6) 0.0357(7) 0.0279(6) 0.0133(5) 0.0056(5) 0.0021(5) C16 0.0366(7) 0.0344(7) 0.0278(6) 0.0131(6) 0.0091(5) 0.0004(5) C17 0.0329(7) 0.0301(6) 0.0324(7) 0.0136(5) 0.0139(5) 0.0038(5) C18 0.0310(6) 0.0366(7) 0.0320(7) 0.0160(5) 0.0075(5) 0.0028(5) C19 0.0319(7) 0.0361(7) 0.0275(6) 0.0159(6) 0.0055(5) -0.0002(5) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0047 0.0021 '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 0.0086 0.0042 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0148 0.0078 '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 N2 N1 C5 . . 104.92(11) ? N1 N2 N3 . . 115.31(11) ? N1 N2 C6 . . 121.86(11) ? N3 N2 C6 . . 122.82(11) ? C4 N3 N2 . . 102.74(11) ? N5 N4 C4 . . 113.98(11) ? N6 N5 N4 . . 171.56(14) ? O1 N7 O2 . . 123.90(12) ? O1 N7 C17 . . 117.93(12) ? O2 N7 C17 . . 118.17(12) ? N3 C4 C5 . . 110.21(11) ? N3 C4 N4 . . 122.95(12) ? C5 C4 N4 . . 126.83(12) ? N1 C5 C4 . . 106.82(11) ? N1 C5 C14 . . 120.20(12) ? C4 C5 C14 . . 132.97(12) ? C11 C6 C7 . . 121.96(12) ? C11 C6 N2 . . 119.59(12) ? C7 C6 N2 . . 118.43(11) ? C6 C7 C8 . . 119.39(12) ? C6 C7 H7 . . 120.3 ? C8 C7 H7 . . 120.3 ? C7 C8 C9 . . 118.67(13) ? C7 C8 C12 . . 120.20(12) ? C9 C8 C12 . . 121.13(12) ? C10 C9 C8 . . 121.71(13) ? C10 C9 H9 . . 119.1 ? C8 C9 H9 . . 119.1 ? C9 C10 C11 . . 119.17(13) ? C9 C10 C13 . . 120.99(13) ? C11 C10 C13 . . 119.84(13) ? C6 C11 C10 . . 119.10(13) ? C6 C11 H11 . . 120.4 ? C10 C11 H11 . . 120.4 ? C8 C12 H12A . . 109.5 ? C8 C12 H12B . . 109.5 ? H12A C12 H12B . . 109.5 ? C8 C12 H12C . . 109.5 ? H12A C12 H12C . . 109.5 ? H12B C12 H12C . . 109.5 ? C10 C13 H13A . . 109.5 ? C10 C13 H13B . . 109.5 ? H13A C13 H13B . . 109.5 ? C10 C13 H13C . . 109.5 ? H13A C13 H13C . . 109.5 ? H13B C13 H13C . . 109.5 ? C15 C14 C19 . . 119.20(12) ? C15 C14 C5 . . 122.24(12) ? C19 C14 C5 . . 118.56(12) ? C16 C15 C14 . . 120.60(13) ? C16 C15 H15 . . 119.7 ? C14 C15 H15 . . 119.7 ? C17 C16 C15 . . 118.67(12) ? C17 C16 H16 . . 120.7 ? C15 C16 H16 . . 120.7 ? C16 C17 C18 . . 122.11(13) ? C16 C17 N7 . . 119.61(12) ? C18 C17 N7 . . 118.28(12) ? C19 C18 C17 . . 118.84(13) ? C19 C18 H18 . . 120.6 ? C17 C18 H18 . . 120.6 ? C18 C19 C14 . . 120.58(12) ? C18 C19 H19 . . 119.7 ? C14 C19 H19 . . 119.7 ? 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 O1 N7 . 1.2284(16) ? O2 N7 . 1.2296(17) ? N1 N2 . 1.3261(15) ? N1 C5 . 1.3410(16) ? N2 N3 . 1.3435(15) ? N2 C6 . 1.4268(17) ? N3 C4 . 1.3323(17) ? N4 N5 . 1.2317(16) ? N4 C4 . 1.4242(17) ? N5 N6 . 1.1299(17) ? N7 C17 . 1.4681(17) ? C4 C5 . 1.4069(18) ? C5 C14 . 1.4640(18) ? C6 C11 . 1.3876(18) ? C6 C7 . 1.3897(18) ? C7 C8 . 1.3905(18) ? C7 H7 . 0.9500 ? C8 C9 . 1.4043(19) ? C8 C12 . 1.4995(19) ? C9 C10 . 1.389(2) ? C9 H9 . 0.9500 ? C10 C11 . 1.3944(19) ? C10 C13 . 1.5085(19) ? C11 H11 . 0.9500 ? C12 H12A . 0.9800 ? C12 H12B . 0.9800 ? C12 H12C . 0.9800 ? C13 H13A . 0.9800 ? C13 H13B . 0.9800 ? C13 H13C . 0.9800 ? C14 C15 . 1.3996(18) ? C14 C19 . 1.4020(18) ? C15 C16 . 1.3866(19) ? C15 H15 . 0.9500 ? C16 C17 . 1.383(2) ? C16 H16 . 0.9500 ? C17 C18 . 1.3886(19) ? C18 C19 . 1.3798(19) ? C18 H18 . 0.9500 ? C19 H19 . 0.9500 ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag C7 H7 N1 . 0.95 2.47 2.7900(18) 100 no C12 H12A N6 2_656 0.98 2.61 3.570(2) 166 yes C15 H15 N4 . 0.95 2.51 3.174(2) 127 no C19 H19 N1 . 0.95 2.47 2.810(2) 101 no 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 C5 N1 N2 N3 . . . . -0.26(15) ? C5 N1 N2 C6 . . . . -179.58(11) ? N1 N2 N3 C4 . . . . 0.38(15) ? C6 N2 N3 C4 . . . . 179.70(12) ? N2 N3 C4 C5 . . . . -0.34(14) ? N2 N3 C4 N4 . . . . 179.00(12) ? N5 N4 C4 N3 . . . . -1.69(19) ? N5 N4 C4 C5 . . . . 177.54(13) ? N2 N1 C5 C4 . . . . 0.03(14) ? N2 N1 C5 C14 . . . . -179.08(11) ? N3 C4 C5 N1 . . . . 0.21(15) ? N4 C4 C5 N1 . . . . -179.10(12) ? N3 C4 C5 C14 . . . . 179.16(13) ? N4 C4 C5 C14 . . . . -0.1(2) ? N1 N2 C6 C11 . . . . 178.22(12) ? N3 N2 C6 C11 . . . . -1.1(2) ? N1 N2 C6 C7 . . . . -0.33(19) ? N3 N2 C6 C7 . . . . -179.60(11) ? C11 C6 C7 C8 . . . . -0.3(2) ? N2 C6 C7 C8 . . . . 178.25(12) ? C6 C7 C8 C9 . . . . 0.5(2) ? C6 C7 C8 C12 . . . . -178.79(12) ? C7 C8 C9 C10 . . . . -0.6(2) ? C12 C8 C9 C10 . . . . 178.72(13) ? C8 C9 C10 C11 . . . . 0.4(2) ? C8 C9 C10 C13 . . . . -178.68(13) ? C7 C6 C11 C10 . . . . 0.0(2) ? N2 C6 C11 C10 . . . . -178.46(12) ? C9 C10 C11 C6 . . . . -0.1(2) ? C13 C10 C11 C6 . . . . 178.98(13) ? N1 C5 C14 C15 . . . . -179.28(12) ? C4 C5 C14 C15 . . . . 1.9(2) ? N1 C5 C14 C19 . . . . 1.52(19) ? C4 C5 C14 C19 . . . . -177.31(14) ? C19 C14 C15 C16 . . . . -0.1(2) ? C5 C14 C15 C16 . . . . -179.32(12) ? C14 C15 C16 C17 . . . . -0.4(2) ? C15 C16 C17 C18 . . . . 0.5(2) ? C15 C16 C17 N7 . . . . -179.59(12) ? O1 N7 C17 C16 . . . . 0.4(2) ? O2 N7 C17 C16 . . . . -179.18(12) ? O1 N7 C17 C18 . . . . -179.69(12) ? O2 N7 C17 C18 . . . . 0.70(19) ? C16 C17 C18 C19 . . . . -0.1(2) ? N7 C17 C18 C19 . . . . -179.95(12) ? C17 C18 C19 C14 . . . . -0.5(2) ? C15 C14 C19 C18 . . . . 0.6(2) ? C5 C14 C19 C18 . . . . 179.82(12) ? _cod_database_fobs_code 2022860