#------------------------------------------------------------------------------ #$Date: 2020-07-04 08:15:43 +0300 (Sat, 04 Jul 2020) $ #$Revision: 253758 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/02/21/2022178.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_2022178 loop_ _publ_author_name '\,Celikesir, Sevim T\"urktekin' 'Akkurt, Mehmet' 'Shikhaliyev, Namiq Q.' 'Suleymanova, Gulnar T.' 'Babayeva, Gulnare V.' 'Gurbanova, Nurana V.' 'Mammadova, Gunay Z.' 'Bhattarai, Ajaya' _publ_section_title ; Crystal structure and Hirshfeld surface analysis of (E)-1-(2,6-dichlorophenyl)-2-(2-nitrobenzylidene)hydrazine ; _journal_coeditor_code VM2235 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E Crystallographic Communications' _journal_page_first 1173 _journal_paper_doi 10.1107/S2056989020008567 _journal_volume 76 _journal_year 2020 _chemical_formula_iupac 'C13 H9 Cl2 N3 O2' _chemical_formula_moiety 'C13 H9 Cl2 N3 O2' _chemical_formula_sum 'C13 H9 Cl2 N3 O2' _chemical_formula_weight 310.13 _chemical_name_systematic ; (E)-1-(2,6-Dichlorophenyl)-2-(2-nitrobenzylidene)hydrazine ; _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 _audit_creation_method SHELXL-2016/6 _cell_angle_alpha 90 _cell_angle_beta 100.571(2) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 7.1138(4) _cell_length_b 12.6827(6) _cell_length_c 15.1613(8) _cell_measurement_reflns_used 9979 _cell_measurement_temperature 296(2) _cell_measurement_theta_max 27.87 _cell_measurement_theta_min 2.73 _cell_volume 1344.67(12) _computing_cell_refinement ; SAINT (Bruker, 2007) ; _computing_data_collection ; APEX3 (Bruker, 2007) ; _computing_data_reduction ; SAINT (Bruker, 2007) ; _computing_molecular_graphics ; ORTEP-3 for Windows (Farrugia, 2012) ; _computing_publication_material ; PLATON (Spek, 2020) ; _computing_structure_refinement ; SHELXL2016/6 (Sheldrick, 2015b) ; _computing_structure_solution ; SHELXT2016/6 (Sheldrick, 2015a) ; _diffrn_ambient_temperature 296(2) _diffrn_measured_fraction_theta_full 0.953 _diffrn_measured_fraction_theta_max 0.954 _diffrn_measurement_device_type 'Bruker APEXII CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0567 _diffrn_reflns_av_unetI/netI 0.0270 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_number 22007 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 26.000 _diffrn_reflns_theta_min 2.733 _exptl_absorpt_coefficient_mu 0.486 _exptl_absorpt_correction_T_max 0.906 _exptl_absorpt_correction_T_min 0.868 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; (SADABS; Bruker, 2003) ; _exptl_crystal_colour orange _exptl_crystal_density_diffrn 1.532 _exptl_crystal_description plate _exptl_crystal_F_000 632 _exptl_crystal_size_max 0.260 _exptl_crystal_size_mid 0.220 _exptl_crystal_size_min 0.180 _refine_diff_density_max 0.318 _refine_diff_density_min -0.404 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.065 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 181 _refine_ls_number_reflns 2521 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.065 _refine_ls_R_factor_all 0.0609 _refine_ls_R_factor_gt 0.0517 _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^)+(0.0260P)^2^+1.7039P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1125 _refine_ls_wR_factor_ref 0.1182 _reflns_number_gt 2184 _reflns_number_total 2521 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file vm2235sup1.cif _cod_data_source_block I _cod_original_sg_symbol_H-M 'P 21/n' _cod_database_code 2022178 _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 0.884 _shelx_estimated_absorpt_t_max 0.918 _shelx_hkl_file ; -1 0 0 1.70 1.70 -1 0 0 3.00 0.90 -1 0 0 1.30 1.40 1 0 0 1.80 1.60 1 0 0 2.10 1.60 1 0 0 1.40 0.90 1 0 0 1.60 1.40 -1 0 0 0.80 1.50 -2 0 0 3491.35 213.68 2 0 0 3605.74 212.88 2 0 0 3788.52 213.78 -2 0 0 3980.60 213.28 -2 0 0 3439.86 213.08 3 0 0 -0.40 2.40 3 0 0 0.10 2.80 3 0 0 -1.30 1.80 -3 0 0 2.00 2.60 -3 0 0 0.50 2.90 -3 0 0 0.30 2.70 -3 0 0 0.10 1.60 -4 0 0 11.30 3.40 4 0 0 10.70 3.70 -4 0 0 10.40 2.00 -4 0 0 5.80 3.40 6 0 0 138.79 13.10 -6 0 0 136.19 12.40 -6 0 0 127.59 11.30 -6 0 0 136.89 12.20 -7 0 0 2.30 3.70 -7 0 0 -0.90 3.20 -7 0 0 -6.20 5.40 7 0 0 0.60 3.40 -8 0 0 55.29 9.50 -8 0 0 53.39 10.90 8 0 0 70.39 11.70 -9 0 0 5.20 7.30 -9 0 0 -2.40 15.00 -1 -1 0 2022.20 125.29 -1 -1 0 2032.20 125.39 1 1 0 2101.09 125.29 -1 1 0 2085.89 125.39 1 1 0 2347.67 125.39 1 1 0 2306.67 125.49 -3 -1 0 436.16 29.50 -3 -1 0 475.65 27.30 3 -1 0 470.95 29.40 -3 -1 0 498.15 29.40 -3 -1 0 412.96 28.70 3 1 0 421.36 27.10 -3 1 0 467.45 27.20 -3 1 0 447.26 29.30 -3 1 0 500.95 28.30 -3 1 0 437.16 28.00 3 1 0 470.05 28.80 3 1 0 460.15 29.50 3 1 0 434.46 28.40 -4 -1 0 236.18 14.30 4 -1 0 238.88 17.50 -4 -1 0 236.08 17.40 -4 -1 0 198.08 16.30 -4 1 0 206.98 15.70 -4 1 0 230.08 17.20 4 1 0 210.78 15.40 4 1 0 230.58 16.60 4 1 0 239.48 17.70 -4 1 0 236.88 14.30 -4 1 0 251.07 16.10 -5 -1 0 212.18 16.50 -5 -1 0 198.18 15.50 5 -1 0 217.58 17.00 -5 -1 0 220.48 13.30 -5 1 0 215.78 16.40 5 1 0 209.98 14.30 -5 1 0 208.78 16.30 -5 1 0 188.88 15.00 -5 1 0 222.08 13.30 5 1 0 227.98 17.20 -6 -1 0 4.20 2.30 -6 -1 0 0.40 2.60 6 -1 0 1.30 2.90 6 1 0 -0.40 2.50 -6 1 0 4.90 2.50 6 1 0 -0.90 1.90 -6 1 0 -3.50 2.60 -7 -1 0 6.10 4.10 -7 -1 0 -3.10 5.90 -7 -1 0 -1.70 3.40 7 -1 0 -0.60 3.20 -7 -1 0 3.80 3.20 -7 1 0 0.20 3.00 -7 1 0 -0.30 3.10 -7 1 0 -1.70 3.70 7 1 0 -1.60 3.30 -8 -1 0 27.90 5.40 8 -1 0 29.90 5.30 -8 -1 0 32.70 5.90 -8 -1 0 47.70 9.30 -8 1 0 32.20 7.60 8 1 0 23.70 5.50 -8 1 0 31.10 5.00 -9 -1 0 -6.60 8.10 -9 -1 0 -0.20 7.60 -9 1 0 -3.80 14.70 -9 1 0 -5.20 8.10 -1 -2 0 2827.92 176.38 -1 -2 0 3337.87 176.58 -1 -2 0 2947.10 176.28 1 2 0 2992.00 175.98 2 -2 0 2718.13 150.98 -2 -2 0 2764.62 151.28 -2 -2 0 2381.16 151.08 -2 -2 0 2423.26 151.08 -2 -2 0 2763.42 150.18 -2 2 0 2558.44 150.88 2 2 0 2699.53 151.38 2 2 0 2639.84 151.08 -2 2 0 2461.25 151.18 2 2 0 2487.25 150.08 2 2 0 2462.85 150.98 3 -2 0 391.76 24.40 -3 -2 0 379.66 22.50 -3 -2 0 412.66 25.00 -3 -2 0 327.87 24.10 -3 2 0 343.17 24.50 -3 2 0 356.36 22.60 3 2 0 378.06 24.30 3 2 0 380.86 24.80 -3 2 0 367.46 24.20 -3 2 0 396.46 22.80 3 2 0 349.87 22.40 3 2 0 347.67 23.70 4 -2 0 2917.41 165.18 -4 -2 0 2862.71 162.78 -4 -2 0 2695.73 165.38 -4 -2 0 2620.84 164.78 -4 2 0 2876.61 162.78 4 2 0 2897.81 165.58 -4 2 0 3038.60 163.68 -4 2 0 2646.34 163.48 -4 2 0 2703.63 165.48 4 2 0 2940.41 164.48 -4 2 0 2710.03 164.98 4 2 0 2686.93 162.68 4 2 0 2700.83 164.18 5 -2 0 62.99 8.40 -5 -2 0 67.79 8.10 -5 -2 0 66.39 4.90 -5 -2 0 56.29 6.90 -5 2 0 65.59 4.80 5 2 0 59.29 5.80 -5 2 0 66.89 7.40 5 2 0 58.59 4.40 5 2 0 69.29 8.60 -5 2 0 62.49 7.20 -5 2 0 52.79 6.00 -6 -2 0 36.20 6.30 -6 -2 0 52.89 7.10 6 -2 0 40.40 8.80 -6 2 0 42.90 6.60 -6 2 0 49.60 6.80 6 2 0 58.89 7.70 6 2 0 42.30 5.80 -6 2 0 53.29 4.00 -7 -2 0 -1.20 4.10 -7 -2 0 1.00 3.20 7 -2 0 -2.20 3.50 -7 -2 0 -2.00 3.50 -7 -2 0 0.70 6.30 7 2 0 -4.30 2.80 7 2 0 1.10 3.30 -7 2 0 0.70 3.00 -7 2 0 9.00 4.80 -7 2 0 2.70 3.80 -8 -2 0 0.60 5.10 8 -2 0 2.90 4.80 -8 -2 0 0.00 7.70 -8 -2 0 -1.20 5.40 8 2 0 3.90 5.00 -8 2 0 -3.40 7.00 -8 2 0 -4.80 5.70 -9 -2 0 -9.80 8.70 -9 -2 0 12.60 7.90 -9 2 0 -10.10 8.50 -9 2 0 -3.00 7.20 -9 2 0 11.30 13.10 0 -3 0 5.20 2.30 0 -3 0 10.50 2.50 0 -3 0 11.10 2.30 0 3 0 6.20 2.60 0 3 0 7.00 1.80 0 3 0 8.00 2.20 0 3 0 7.10 2.40 -1 -3 0 3873.41 232.58 1 3 0 4319.97 232.78 -1 3 0 3855.71 232.28 1 3 0 3926.11 232.28 1 3 0 3987.00 232.78 2 -3 0 0.30 1.90 -2 -3 0 -0.80 2.90 -2 -3 0 0.90 3.20 -2 -3 0 0.00 2.40 2 3 0 0.50 2.00 2 3 0 0.30 2.50 -2 3 0 1.40 2.70 2 3 0 0.20 2.70 2 3 0 -1.20 3.60 -2 3 0 -0.40 1.50 -3 -3 0 2452.25 152.78 3 -3 0 2646.24 152.48 -3 -3 0 2701.23 151.38 -3 -3 0 2879.51 153.28 -3 -3 0 2519.95 153.08 3 3 0 2462.35 151.28 3 3 0 2422.86 152.58 -3 3 0 2481.35 152.98 3 3 0 2706.73 153.18 -3 3 0 2548.65 152.38 3 3 0 2689.13 152.78 -4 -3 0 5.10 3.20 4 -3 0 2.90 2.70 -4 -3 0 3.00 3.60 4 3 0 2.00 2.50 -4 3 0 0.60 2.60 -4 3 0 4.10 2.10 4 3 0 1.40 1.10 -5 -3 0 486.35 33.10 5 -3 0 521.95 33.10 -5 -3 0 467.25 32.50 -5 3 0 543.45 30.10 -5 3 0 479.95 32.50 -5 3 0 488.75 33.00 -5 3 0 478.75 30.80 5 3 0 509.25 33.40 5 3 0 486.75 31.60 5 3 0 464.05 29.70 6 -3 0 17.80 4.50 -6 3 0 23.40 4.80 -6 3 0 22.60 3.20 -6 3 0 30.50 5.50 6 3 0 18.30 3.30 6 3 0 31.70 7.00 -7 -3 0 4.70 4.20 -7 -3 0 2.20 5.50 -7 3 0 12.20 4.90 -7 3 0 5.50 3.10 8 -3 0 5.90 5.00 -9 -3 0 6.50 8.20 -9 -3 0 3.10 8.80 -9 3 0 15.30 11.90 -9 3 0 -3.40 7.00 -9 3 0 -7.10 8.90 0 -4 0 739.13 41.30 0 -4 0 663.23 41.10 0 -4 0 689.83 41.20 0 4 0 671.73 41.30 0 4 0 719.33 41.60 0 4 0 717.93 41.10 0 4 0 660.83 41.50 -1 -4 0 528.85 32.60 -1 -4 0 506.95 32.90 1 -4 0 558.54 32.60 -1 -4 0 577.74 33.20 1 4 0 547.75 33.20 1 4 0 556.14 32.60 1 4 0 516.05 32.70 1 4 0 521.55 33.10 -1 4 0 500.75 32.30 -2 -4 0 2147.59 133.09 -2 -4 0 2461.25 133.59 -2 -4 0 2137.59 133.19 -2 4 0 2211.28 132.99 2 4 0 2389.46 133.49 2 4 0 2393.76 133.29 2 4 0 2208.38 132.39 2 4 0 2177.68 133.29 -2 4 0 2213.28 132.29 3 -4 0 159.58 11.80 -3 -4 0 130.29 12.00 -3 -4 0 157.48 13.20 -3 -4 0 142.69 12.90 -3 4 0 137.79 10.80 3 4 0 141.69 10.10 3 4 0 129.39 11.30 3 4 0 146.49 12.40 3 4 0 153.28 13.70 -3 4 0 142.69 11.90 4 -4 0 653.73 39.40 -4 -4 0 606.64 40.00 -4 -4 0 726.93 40.40 -4 -4 0 563.34 39.40 -4 4 0 610.94 38.90 4 4 0 575.24 38.90 4 4 0 600.64 37.40 -4 4 0 609.54 39.80 -4 4 0 596.44 36.90 4 4 0 641.94 40.00 -5 -4 0 383.46 27.40 5 -4 0 423.46 27.50 -5 -4 0 461.55 27.80 -5 -4 0 361.56 26.70 -5 4 0 386.66 26.60 5 4 0 368.76 25.80 5 4 0 374.66 24.20 5 4 0 418.46 27.70 -5 4 0 387.26 27.30 -5 4 0 371.96 24.70 -6 -4 0 25.50 5.40 6 -4 0 22.50 4.70 6 4 0 24.60 3.90 -6 4 0 39.60 6.40 6 4 0 33.90 3.30 -6 4 0 25.60 4.30 6 4 0 26.50 5.00 -6 4 0 35.50 5.40 -6 4 0 27.70 4.20 -7 -4 0 -2.70 4.10 -7 -4 0 1.60 3.60 7 -4 0 5.10 3.60 -7 -4 0 5.50 5.50 -7 4 0 3.70 4.60 -7 4 0 -0.10 3.00 -7 4 0 2.60 1.90 7 4 0 2.10 3.80 -7 4 0 -0.70 3.00 -7 4 0 -1.50 4.30 -8 -4 0 -2.90 5.80 -8 -4 0 -1.20 6.10 8 -4 0 -5.20 5.00 -8 -4 0 -1.30 8.40 -8 4 0 1.30 7.10 8 4 0 -1.40 7.60 8 4 0 -1.10 5.00 -8 4 0 3.50 4.70 0 -5 0 1.20 2.10 0 -5 0 2.30 2.50 0 5 0 3.00 1.90 0 5 0 6.00 2.30 0 5 0 2.00 2.00 0 5 0 1.40 2.70 -1 -5 0 555.14 35.90 -1 -5 0 583.94 35.90 1 -5 0 631.04 35.60 -1 -5 0 573.04 35.50 1 5 0 599.04 36.40 -1 5 0 593.24 34.60 -1 5 0 574.84 35.40 1 5 0 560.84 35.80 1 5 0 573.84 36.20 1 5 0 584.94 35.50 -2 -5 0 3152.88 174.68 -2 -5 0 2918.21 174.18 2 -5 0 3083.79 174.18 -2 -5 0 2732.13 174.28 -2 5 0 2867.61 173.98 2 5 0 3157.08 174.38 2 5 0 3123.39 174.78 -2 5 0 2933.71 173.18 2 5 0 2845.82 173.68 2 5 0 2859.51 174.58 -3 -5 0 33.90 6.20 -3 -5 0 47.80 7.50 3 5 0 38.00 5.50 3 5 0 40.70 4.30 -3 5 0 41.20 4.80 -3 5 0 52.49 6.20 3 5 0 53.29 7.80 -4 -5 0 354.46 26.00 -4 -5 0 398.16 26.70 4 5 0 376.06 25.80 4 5 0 367.66 24.10 4 5 0 415.96 26.90 -4 5 0 400.66 25.30 -4 5 0 383.56 26.20 -5 -5 0 60.79 7.60 5 -5 0 87.29 9.40 -5 -5 0 85.89 8.70 5 5 0 68.49 5.60 5 5 0 67.99 6.90 -5 5 0 69.89 7.30 -5 5 0 62.39 5.70 -5 5 0 80.59 7.80 5 5 0 71.09 8.70 -6 -5 0 10.10 4.70 -6 -5 0 6.30 3.20 6 -5 0 9.00 3.10 -6 -5 0 3.40 3.20 -6 5 0 8.80 2.20 6 5 0 9.90 3.30 -6 5 0 15.70 3.70 6 5 0 10.70 2.00 -6 5 0 7.50 2.30 -7 -5 0 22.40 4.50 -7 -5 0 24.50 7.00 7 5 0 19.70 4.40 -7 5 0 25.40 5.60 7 5 0 12.00 3.90 -7 5 0 21.30 2.70 7 5 0 16.30 2.30 -8 -5 0 10.60 10.90 -8 -5 0 19.10 6.70 -8 -5 0 20.50 6.40 -8 5 0 21.20 4.90 8 5 0 37.00 9.70 -8 5 0 14.10 6.50 -1 -6 0 1731.83 100.29 1 -6 0 1770.42 99.89 -1 -6 0 1722.13 99.69 -1 -6 0 1652.33 100.29 -1 -6 0 1634.04 99.79 -1 6 0 1621.54 99.69 1 6 0 1787.72 100.79 1 6 0 1670.03 100.69 -1 6 0 1748.33 99.29 1 6 0 1665.93 100.39 -1 6 0 1555.04 99.19 1 6 0 1760.62 99.89 2 -6 0 1404.26 82.19 -2 -6 0 1534.75 83.09 -2 -6 0 1317.87 82.19 -2 -6 0 1284.97 82.49 2 6 0 1331.47 81.99 2 6 0 1340.97 82.89 2 6 0 1449.15 83.19 2 6 0 1456.05 82.39 -2 6 0 1284.77 81.89 -2 6 0 1354.46 80.99 -3 -6 0 458.75 27.70 -3 -6 0 405.06 26.60 -3 -6 0 359.66 26.40 3 6 0 383.46 26.60 3 6 0 425.76 26.90 -3 6 0 393.46 26.20 -3 6 0 380.76 25.10 3 6 0 382.16 25.20 -4 -6 0 125.59 11.60 -4 -6 0 142.19 12.30 -4 6 0 146.29 10.80 4 6 0 139.99 10.10 4 6 0 151.08 12.90 4 6 0 136.49 11.40 -4 6 0 145.29 11.90 -5 -6 0 10.40 3.00 5 6 0 3.50 3.20 -5 6 0 10.90 2.90 5 6 0 6.50 1.90 -6 -6 0 71.99 9.20 -6 -6 0 90.79 13.00 6 6 0 72.39 6.30 6 6 0 75.59 9.90 6 6 0 100.59 13.70 6 6 0 75.09 8.10 -6 6 0 73.29 6.50 -6 6 0 82.99 8.80 -6 6 0 73.49 7.80 -7 -6 0 30.30 5.20 7 6 0 28.10 4.60 -7 6 0 37.40 6.10 -7 6 0 24.80 5.20 -7 6 0 22.80 4.30 -7 6 0 28.90 5.10 7 6 0 32.30 4.80 -8 -6 0 17.60 7.00 -8 -6 0 20.90 7.10 -8 6 0 28.10 5.00 -8 6 0 29.10 5.50 -8 6 0 36.40 5.60 -8 6 0 15.80 7.00 0 -7 0 4.70 2.70 0 -7 0 -0.20 1.20 0 7 0 -0.30 1.90 0 7 0 1.40 1.90 0 7 0 -0.50 2.90 1 -7 0 146.69 10.90 -1 -7 0 140.79 10.90 -1 -7 0 139.29 10.90 -1 -7 0 164.18 12.20 -1 -7 0 137.39 10.70 1 7 0 132.99 10.90 1 7 0 174.18 12.50 -1 7 0 138.89 10.00 -1 7 0 139.49 9.70 1 7 0 131.19 11.20 -1 7 0 142.09 10.70 1 7 0 150.08 10.90 -2 -7 0 1491.65 91.39 -2 -7 0 1716.63 92.29 -2 -7 0 1477.65 91.79 2 -7 0 1550.24 91.29 -2 7 0 1495.15 89.99 2 7 0 1634.44 92.59 2 7 0 1479.95 91.39 2 7 0 1585.24 91.49 -2 7 0 1428.06 91.09 2 7 0 1465.65 92.19 -3 -7 0 41.70 6.10 -3 -7 0 27.50 5.00 3 7 0 33.40 6.70 3 7 0 28.50 4.60 -3 7 0 35.90 3.80 3 7 0 29.70 3.90 -3 7 0 33.90 4.60 -4 -7 0 1.50 2.00 -4 -7 0 0.40 2.30 4 7 0 -2.90 1.80 4 7 0 5.90 3.40 4 7 0 -1.30 2.10 -4 7 0 -0.90 2.10 4 7 0 -0.70 1.60 -5 -7 0 6.60 3.20 -5 -7 0 7.10 2.80 -5 7 0 7.60 1.80 5 7 0 7.20 2.10 -5 7 0 12.00 3.50 5 7 0 13.70 4.90 5 7 0 4.10 2.70 5 7 0 7.60 3.20 -6 -7 0 3.30 3.70 -6 -7 0 2.10 3.00 -6 -7 0 -3.00 6.00 -6 7 0 3.20 2.20 6 7 0 8.50 6.90 -6 7 0 3.60 3.30 6 7 0 3.60 3.40 -6 7 0 -1.50 2.40 6 7 0 1.20 2.30 -6 7 0 3.20 4.00 -7 -7 0 49.99 10.40 7 7 0 42.60 6.00 -7 7 0 35.60 4.80 -7 7 0 42.30 6.10 -7 7 0 54.19 6.80 7 7 0 41.10 5.80 -7 7 0 46.10 6.50 -7 7 0 38.20 6.00 7 7 0 55.09 10.70 -8 -7 0 5.10 7.60 -8 -7 0 -5.60 7.60 8 7 0 22.70 12.60 8 7 0 0.90 3.30 -8 7 0 14.60 7.20 -8 7 0 8.50 3.70 -8 7 0 8.10 4.10 0 -8 0 149.39 10.90 0 8 0 158.38 10.30 0 8 0 158.78 11.70 0 8 0 136.99 11.30 0 8 0 135.19 11.10 1 -8 0 286.47 18.10 -1 -8 0 269.07 18.10 -1 -8 0 253.77 18.00 1 8 0 254.37 18.50 -1 8 0 294.17 16.90 -1 8 0 258.47 17.70 1 8 0 282.87 18.00 1 8 0 249.78 18.70 -1 8 0 267.47 17.90 -1 8 0 303.37 18.00 2 -8 0 3.20 3.00 -2 -8 0 1.10 2.70 -2 -8 0 1.60 1.80 -2 -8 0 2.40 2.00 -2 8 0 7.50 2.40 2 8 0 1.10 2.10 -2 8 0 4.50 1.10 2 8 0 1.60 1.60 2 8 0 7.00 3.80 2 8 0 1.90 1.90 -3 -8 0 305.47 21.10 -3 -8 0 294.57 21.10 3 8 0 327.87 21.40 -3 8 0 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4 1.50 3.40 6 4 -4 -2.70 3.00 6 4 -4 2.90 2.70 -6 4 4 -0.20 2.90 -6 4 4 5.60 2.70 -6 4 4 3.50 2.40 5 -4 -4 249.88 18.00 -5 -4 4 219.28 16.70 -5 -4 4 246.18 16.40 -5 -4 4 228.58 18.00 -5 -4 4 208.08 16.90 5 4 -4 223.08 16.60 5 4 -4 236.68 18.40 -5 4 4 225.38 17.60 5 4 -4 225.68 15.50 -5 4 4 232.28 17.00 -5 4 4 260.67 17.00 -5 4 4 216.98 16.10 4 -4 -4 32.70 6.50 -4 -4 4 22.40 4.30 4 -4 -4 30.70 6.30 -4 -4 4 33.60 5.70 -4 -4 4 27.80 5.30 -4 -4 4 33.20 7.30 -4 4 4 27.20 4.50 -4 4 4 32.60 6.00 4 4 -4 28.90 4.50 4 4 -4 30.40 3.90 4 4 -4 35.70 8.20 -4 4 4 34.60 6.10 -3 -4 4 43.20 7.00 3 -4 -4 55.59 6.70 3 -4 -4 49.80 8.10 -3 -4 4 46.60 8.60 -3 -4 4 43.60 6.30 -3 -4 4 57.89 9.90 -3 -4 4 50.39 5.60 -3 4 4 42.70 6.10 3 4 -4 63.39 9.60 3 4 -4 47.40 5.30 3 4 -4 44.40 5.90 -3 4 4 47.00 7.80 3 4 -4 51.59 9.40 -3 4 4 52.99 6.60 2 -4 -4 34.70 7.40 -2 -4 4 24.70 5.90 2 -4 -4 23.60 4.10 -2 -4 4 27.80 5.20 2 -4 -4 22.50 5.60 -2 -4 4 29.80 5.70 -2 -4 4 26.50 4.10 -2 4 4 25.60 5.30 2 4 -4 23.70 5.10 -2 4 4 33.90 7.30 2 4 -4 21.00 5.20 2 4 -4 18.70 4.50 1 -4 -4 2015.00 114.19 -1 -4 4 2084.09 113.29 1 -4 -4 1948.80 113.29 -1 -4 4 1998.00 113.49 1 -4 -4 1850.51 113.19 -1 -4 4 1936.81 112.09 -1 -4 4 1849.11 113.09 1 4 -4 1847.92 113.39 1 4 -4 1832.72 113.39 1 4 -4 1913.71 113.49 -1 4 4 1769.72 113.49 -1 4 4 2131.49 113.99 -1 4 4 1835.12 113.99 0 -4 4 32.40 5.50 0 -4 -4 30.50 6.00 0 -4 -4 35.80 4.10 0 -4 -4 30.70 5.50 0 -4 -4 38.50 6.80 0 4 -4 32.60 4.20 0 4 4 26.10 6.30 0 4 4 33.60 5.80 0 4 4 34.20 7.30 0 4 -4 31.30 5.30 0 4 -4 31.80 5.10 -1 -4 -4 56.19 6.40 -1 -4 -4 59.99 7.60 -1 -4 -4 47.70 7.90 -1 -4 -4 63.79 8.30 1 -4 4 57.39 6.40 1 4 4 59.29 7.20 1 4 4 62.99 9.00 -1 4 -4 59.89 6.20 -2 -4 -4 16.00 4.30 -2 -4 -4 15.70 4.30 -2 -4 -4 9.50 2.90 2 4 4 13.20 3.40 2 4 4 15.80 4.80 -2 4 -4 17.30 3.00 2 4 4 12.90 3.20 -3 -4 -4 77.69 9.10 -3 -4 -4 63.49 7.20 -3 -4 -4 55.59 7.30 -3 4 -4 56.49 5.00 3 4 4 68.39 8.60 3 4 4 65.89 6.40 -3 4 -4 65.59 6.80 -4 -4 -4 0.70 2.30 -4 -4 -4 -1.30 1.70 -4 -4 -4 2.10 3.30 4 4 4 -0.70 1.10 4 4 4 -1.60 1.80 -4 4 -4 -2.30 1.60 -4 4 -4 0.60 1.10 4 4 4 -1.70 1.80 -5 -4 -4 10.40 3.30 5 4 4 10.70 2.40 -5 4 -4 10.70 2.30 -5 4 -4 11.80 2.70 5 4 4 11.20 3.50 -6 -4 -4 3.50 4.80 -6 -4 -4 -0.90 3.10 -6 -4 -4 1.50 3.40 6 4 4 2.60 2.70 -6 4 -4 -0.60 2.80 -6 4 -4 4.60 3.70 6 4 4 3.30 3.20 -7 -4 -4 12.80 4.30 -7 -4 -4 18.30 5.00 7 4 4 18.80 4.50 -7 4 -4 7.70 3.70 -7 4 -4 21.80 6.00 -7 4 -4 14.80 3.60 7 4 4 7.80 3.90 -7 4 -4 14.80 4.90 -8 -4 -4 18.20 6.90 -8 4 -4 12.90 7.20 -8 4 -4 16.40 5.20 -8 4 -4 -4.20 6.90 -8 -5 4 1.30 6.30 8 -5 -4 11.10 4.90 -8 -5 4 12.00 4.20 -8 -5 4 16.40 9.60 -8 5 4 -1.30 6.60 8 5 -4 5.00 10.30 -8 5 4 9.80 4.80 8 5 -4 8.90 3.50 -8 5 4 23.60 10.40 8 5 -4 17.40 5.50 -8 5 4 14.60 4.30 -7 -5 4 37.30 7.80 -7 -5 4 32.20 5.80 -7 -5 4 36.30 7.90 7 -5 -4 22.60 4.50 -7 -5 4 30.00 4.80 7 5 -4 19.50 4.30 -7 5 4 24.00 4.00 7 5 -4 23.60 5.20 7 5 -4 35.20 5.20 -7 5 4 24.20 4.10 -7 5 4 28.90 5.40 -6 -5 4 240.78 17.10 -6 -5 4 219.68 17.60 -6 -5 4 235.18 16.30 -6 -5 4 229.78 18.40 6 -5 -4 231.28 17.80 6 5 -4 214.98 15.40 6 5 -4 226.08 18.80 -6 5 4 216.98 17.90 6 5 -4 219.48 16.90 -6 5 4 212.18 16.10 -6 5 4 229.78 16.90 -6 5 4 269.97 17.00 -4 -5 4 226.78 15.80 -4 -5 4 205.68 16.40 4 -5 -4 237.28 17.70 -4 -5 4 220.98 17.40 4 -5 -4 233.58 16.10 -4 -5 4 236.88 16.20 4 5 -4 242.08 18.10 -4 5 4 222.28 15.70 -4 5 4 230.78 17.20 -4 5 4 212.08 15.40 4 5 -4 194.68 16.00 4 5 -4 219.28 15.20 -3 -5 4 436.36 30.20 -3 -5 4 488.25 29.90 3 -5 -4 507.35 29.00 3 -5 -4 499.75 31.10 -3 -5 4 437.96 29.00 -3 -5 4 467.75 30.80 3 5 -4 496.25 31.20 3 5 -4 437.56 30.20 3 5 -4 480.35 31.10 -3 5 4 447.16 29.30 -3 5 4 448.96 28.60 -3 5 4 456.55 30.80 3 5 -4 442.46 29.40 -2 -5 4 1452.45 93.79 2 -5 -4 1514.75 92.49 -2 -5 4 1763.32 94.39 2 -5 -4 1664.03 92.39 2 -5 -4 1589.14 92.59 2 -5 -4 1629.44 94.59 -2 -5 4 1642.94 93.89 -2 -5 4 1500.75 92.59 -2 5 4 1476.45 94.39 2 5 -4 1626.64 94.59 2 5 -4 1597.24 94.49 2 5 -4 1468.05 94.09 -2 5 4 1483.95 93.49 2 5 -4 1496.55 93.69 -2 5 4 1755.22 94.09 -1 -5 4 222.58 15.50 -1 -5 4 246.08 15.80 -1 -5 4 224.38 16.20 1 -5 -4 255.67 17.60 1 -5 -4 223.48 15.60 1 -5 -4 247.28 16.20 -1 5 4 218.58 17.00 1 5 -4 240.08 17.20 -1 5 4 247.18 16.80 1 5 -4 217.08 15.90 1 5 -4 215.08 15.90 -1 5 4 215.88 16.00 1 5 -4 235.08 16.50 0 -5 -4 425.46 28.70 0 -5 -4 444.16 27.30 0 -5 -4 451.45 29.00 0 -5 -4 459.05 29.50 0 -5 4 465.55 28.60 0 5 4 485.95 29.60 0 5 -4 464.55 27.90 0 5 4 429.56 28.90 0 5 -4 456.55 27.70 0 5 -4 451.05 28.50 0 5 4 420.66 29.10 1 -5 4 8.10 3.30 -1 -5 -4 6.50 4.40 -1 -5 -4 8.50 2.30 -1 -5 -4 7.60 3.40 -1 -5 -4 11.40 4.20 1 5 4 9.80 3.10 -1 5 -4 9.70 2.90 1 5 4 8.00 4.30 -2 -5 -4 2015.10 120.79 -2 -5 -4 2124.09 121.39 -2 -5 -4 1966.50 121.29 2 5 4 2066.29 120.69 2 5 4 1924.41 121.19 2 5 4 2157.78 121.49 -2 5 -4 1992.00 119.79 -3 -5 -4 103.09 10.10 -3 -5 -4 115.79 9.80 -3 5 -4 115.39 9.50 3 5 4 115.39 10.80 -3 5 -4 110.59 8.10 3 5 4 100.79 9.40 -5 -5 -4 747.83 49.50 -5 -5 -4 774.72 49.99 -5 -5 -4 879.71 50.29 -5 5 -4 743.23 45.70 5 5 4 779.72 49.60 5 5 4 711.73 45.60 5 5 4 719.63 48.00 -5 5 -4 768.02 49.20 -5 5 -4 780.32 49.40 -6 -5 -4 321.47 24.10 -6 -5 -4 319.07 23.70 -6 5 -4 325.07 23.70 -6 5 -4 325.07 23.70 6 5 4 322.57 24.30 -6 5 -4 319.37 21.10 6 5 4 309.07 22.10 -6 5 -4 374.26 21.80 -7 -5 -4 18.40 8.30 -7 -5 -4 5.90 4.60 -7 -5 -4 13.60 5.30 7 5 4 7.70 4.80 -7 5 -4 10.20 5.40 -7 5 -4 10.50 3.50 -7 5 -4 19.20 5.00 7 5 4 1.20 4.40 8 -6 -4 10.10 4.90 -8 -6 4 -2.90 6.40 -8 -6 4 -5.80 6.20 8 6 -4 -8.30 5.70 -8 6 4 0.70 4.90 8 6 -4 -2.80 3.80 -8 6 4 9.10 9.30 -8 6 4 -10.50 6.80 8 6 -4 23.10 13.60 -8 6 4 0.40 4.90 -7 -6 4 12.00 3.50 -7 -6 4 11.10 3.70 7 -6 -4 12.20 3.90 -7 -6 4 14.30 4.60 -7 -6 4 10.20 4.50 7 6 -4 8.50 3.10 7 6 -4 22.00 8.20 -7 6 4 11.70 3.50 -7 6 4 13.60 4.90 -7 6 4 16.20 4.00 -7 6 4 12.10 3.20 7 6 -4 9.80 4.20 7 6 -4 12.30 4.40 -6 -6 4 4.70 3.40 -6 -6 4 -2.40 5.50 -6 -6 4 4.60 3.00 6 -6 -4 5.40 3.00 -6 -6 4 4.90 3.20 -6 -6 4 8.50 3.00 6 6 -4 8.10 3.30 6 6 -4 2.30 3.10 -6 6 4 8.80 3.70 -6 6 4 6.20 2.50 6 6 -4 5.60 2.50 -6 6 4 3.80 3.20 -6 6 4 7.90 2.50 5 6 -4 18.70 4.00 -5 6 4 31.20 5.00 -4 -6 4 505.35 30.90 -4 -6 4 465.65 32.10 -4 -6 4 459.05 30.40 4 -6 -4 499.05 30.30 -4 -6 4 445.56 31.40 4 -6 -4 501.55 32.60 -4 6 4 460.85 29.90 4 6 -4 459.85 31.50 -4 6 4 469.55 32.00 4 6 -4 456.65 30.30 4 6 -4 550.44 33.00 -4 6 4 444.06 30.10 4 6 -4 493.15 32.50 -3 -6 4 4.20 2.30 -3 -6 4 6.10 2.80 -3 -6 4 0.60 2.30 3 -6 -4 5.20 3.50 3 -6 -4 5.40 1.80 3 6 -4 4.20 2.00 -3 6 4 6.60 2.30 3 6 -4 3.30 3.30 -3 6 4 8.90 3.70 3 6 -4 3.40 1.70 -2 -6 4 252.17 18.70 2 -6 -4 292.47 20.30 -2 -6 4 275.87 17.30 -2 -6 4 277.87 19.30 2 6 -4 263.37 18.80 -2 6 4 252.77 19.70 2 6 -4 306.37 20.50 -2 6 4 307.57 19.30 2 6 -4 315.07 20.60 2 6 -4 278.07 19.30 -2 6 4 257.17 18.50 1 -6 -4 109.99 8.50 -1 -6 4 100.89 8.30 -1 -6 4 110.89 9.90 1 -6 -4 118.59 11.10 1 6 -4 102.19 10.70 -1 6 4 94.09 10.10 1 6 -4 98.59 8.90 1 6 -4 100.39 8.80 1 6 -4 114.99 10.00 -1 6 4 99.79 8.80 0 -6 -4 163.48 13.50 0 -6 4 158.68 12.30 0 -6 -4 152.68 12.00 0 -6 -4 160.98 10.30 0 6 4 147.29 12.10 0 6 4 164.58 13.40 0 6 -4 164.58 11.50 0 6 -4 154.38 11.80 0 6 4 139.09 12.40 0 6 -4 153.68 11.00 -1 -6 -4 22.20 5.00 -1 -6 -4 24.50 4.10 -1 -6 -4 20.90 5.00 -1 -6 -4 20.80 4.60 1 6 4 18.00 4.40 1 6 4 21.00 5.20 -1 6 -4 21.40 4.10 -1 6 -4 25.80 2.80 -2 -6 -4 1314.37 79.49 -2 -6 -4 1384.06 80.49 -2 -6 -4 1287.27 80.29 2 6 4 1406.76 80.59 -2 6 -4 1306.67 78.89 2 6 4 1254.17 80.19 2 6 4 1349.56 79.49 -2 6 -4 1273.47 78.79 -3 -6 -4 1095.59 71.59 -3 -6 -4 1180.28 71.39 -3 -6 -4 1256.77 71.89 -3 6 -4 1128.09 69.59 3 6 4 1178.18 71.19 -3 6 -4 1161.18 70.99 3 6 4 1102.09 71.39 3 6 4 1105.79 69.49 3 6 4 1313.27 71.99 -3 6 -4 1124.39 70.59 -4 -6 -4 18.20 3.90 -4 -6 -4 24.90 5.10 4 6 4 27.80 6.10 4 6 4 24.00 3.10 -4 6 -4 27.20 4.30 4 6 4 21.40 4.50 -4 6 -4 24.50 4.40 -4 6 -4 19.10 3.20 -6 -6 -4 87.09 10.30 -6 -6 -4 102.89 13.50 -6 -6 -4 74.39 10.00 -6 6 -4 99.99 10.00 -6 6 -4 92.19 9.50 -6 6 -4 96.59 7.70 -6 6 -4 84.19 7.00 6 6 4 80.89 10.80 6 6 4 73.29 6.20 6 6 4 86.19 8.60 -6 6 -4 85.39 6.40 -7 -6 -4 144.59 16.10 -7 -6 -4 199.18 16.30 7 6 4 189.18 17.00 -7 6 -4 166.98 15.00 -7 6 -4 166.08 12.50 -7 6 -4 164.98 15.40 7 6 4 146.69 13.90 -8 -6 -4 6.50 8.30 -8 6 -4 9.50 9.40 -8 6 -4 -3.30 8.30 -8 6 -4 11.90 5.30 -8 -7 4 7.60 5.80 -8 -7 4 5.80 6.90 -8 -7 4 11.70 6.90 -8 7 4 20.30 5.30 8 7 -4 12.10 6.00 -7 -7 4 -7.30 4.80 -7 -7 4 -5.90 7.70 -7 -7 4 -1.20 4.00 7 -7 -4 -4.40 3.70 -7 -7 4 -2.50 4.80 7 7 -4 0.00 3.40 7 7 -4 5.00 8.40 -7 7 4 -2.00 4.40 -7 7 4 -3.90 3.70 7 7 -4 -6.00 4.60 -7 7 4 8.90 8.00 7 7 -4 -3.60 4.70 6 -7 -4 133.29 11.60 -6 -7 4 115.39 11.70 -6 -7 4 108.19 11.20 -6 -7 4 115.59 10.40 -6 -7 4 143.59 10.50 6 7 -4 114.89 12.70 -6 7 4 122.09 10.10 -6 7 4 96.59 11.00 6 7 -4 105.09 10.70 -6 7 4 112.79 9.50 6 7 -4 119.09 9.60 6 7 -4 146.09 17.00 -5 -7 4 23.60 5.90 -5 7 4 22.90 4.00 5 7 -4 14.80 5.20 -4 -7 4 231.18 15.70 -4 -7 4 196.68 15.60 4 -7 -4 219.58 17.40 4 -7 -4 214.18 14.50 -4 -7 4 197.38 14.40 -4 -7 4 214.48 16.50 4 7 -4 193.98 14.60 4 7 -4 216.98 17.40 -4 7 4 209.38 16.50 -4 7 4 211.38 14.10 -4 7 4 192.58 14.50 4 7 -4 201.38 15.60 -3 -7 4 226.68 15.50 -3 -7 4 193.48 15.10 3 -7 -4 217.28 13.30 3 -7 -4 220.88 16.80 -3 -7 4 196.58 13.70 -3 7 4 194.68 14.30 3 7 -4 202.18 14.70 3 7 -4 198.18 15.30 -3 7 4 198.58 15.90 3 7 -4 215.98 16.90 -2 -7 4 223.98 16.00 -2 -7 4 214.38 13.30 2 -7 -4 221.48 16.70 -2 -7 4 206.88 15.00 2 7 -4 203.68 15.10 -2 7 4 204.78 16.10 -2 7 4 202.08 14.90 2 7 -4 198.18 15.50 2 7 -4 235.78 17.00 2 7 -4 235.98 17.00 1 -7 -4 673.03 38.00 -1 -7 4 603.24 38.90 -1 -7 4 577.64 37.50 1 -7 -4 628.94 39.60 1 -7 -4 580.34 37.70 -1 -7 4 663.83 37.60 1 7 -4 670.13 39.00 1 7 -4 598.44 38.90 1 7 -4 621.04 38.90 -1 7 4 670.03 39.40 1 7 -4 633.34 39.10 -1 7 4 581.54 38.80 -1 7 4 573.24 39.20 0 -7 -4 1006.70 61.09 0 -7 -4 1063.49 60.49 0 -7 -4 928.81 60.19 0 -7 -4 980.00 58.59 0 7 -4 991.20 60.59 0 7 4 922.01 60.79 0 7 -4 978.10 59.79 0 7 -4 1055.39 59.89 0 7 4 1032.90 61.09 -1 -7 -4 291.17 21.10 -1 -7 -4 311.77 20.00 -1 -7 -4 313.57 22.10 -1 7 -4 309.47 19.10 1 7 4 332.67 22.30 -1 7 -4 330.97 19.20 1 7 4 300.87 21.60 -1 7 -4 314.97 20.80 -1 7 -4 293.87 19.00 -2 -7 -4 199.28 14.40 -2 -7 -4 195.18 15.20 -2 -7 -4 207.98 16.10 2 7 4 208.18 14.70 -2 7 -4 205.28 14.20 2 7 4 193.48 15.10 -2 7 -4 189.68 13.60 -3 -7 -4 433.56 27.10 -3 -7 -4 371.56 26.30 -3 -7 -4 380.36 25.80 3 7 4 367.46 26.00 -3 7 -4 370.16 25.00 3 7 4 350.96 24.30 3 7 4 380.56 25.90 -3 7 -4 365.36 25.30 3 7 4 416.96 27.30 -3 7 -4 381.96 24.50 -4 -7 -4 73.09 7.60 -4 -7 -4 70.29 7.80 -4 7 -4 63.29 7.00 4 7 4 68.59 7.40 -4 7 -4 73.19 5.90 -4 7 -4 76.39 7.00 4 7 4 60.39 8.20 4 7 4 60.89 5.80 -5 -7 -4 699.13 45.80 -5 -7 -4 638.94 45.20 -5 -7 -4 829.12 47.40 5 7 4 651.43 42.30 5 7 4 671.53 44.80 -5 7 -4 714.03 45.20 -5 7 -4 701.33 42.50 5 7 4 682.13 45.60 -5 7 -4 696.23 44.70 -6 -7 -4 57.29 8.80 -6 7 -4 43.70 5.20 -6 7 -4 38.90 8.20 6 7 4 50.29 5.00 -6 7 -4 51.59 8.10 6 7 4 62.49 9.70 6 7 4 44.20 7.50 -7 -7 -4 38.70 6.80 -7 7 -4 37.80 6.80 -7 7 -4 30.20 4.70 7 7 4 37.90 5.70 -7 7 -4 41.60 6.60 -8 -8 4 3.30 7.40 -8 -8 4 11.90 7.40 -8 8 4 9.50 5.60 8 8 -4 -2.30 6.70 -8 8 4 4.90 10.70 -7 -8 4 5.50 5.20 -7 -8 4 16.90 8.80 -7 -8 4 4.00 4.60 -7 -8 4 7.80 5.40 -7 8 4 23.60 5.20 7 8 -4 12.80 4.10 -7 8 4 15.20 5.70 7 8 -4 15.20 5.50 7 8 -4 19.40 9.20 7 8 -4 8.80 5.30 -6 -8 4 4.10 3.20 -6 -8 4 0.70 3.60 -6 -8 4 12.00 6.80 -6 -8 4 1.60 4.00 -6 8 4 -5.10 4.20 6 8 -4 -5.30 3.20 -6 8 4 1.70 2.90 -6 8 4 2.40 2.30 6 8 -4 10.70 6.80 6 8 -4 -1.00 3.80 -5 -8 4 47.60 6.90 -5 -8 4 30.70 5.10 -5 -8 4 49.10 11.50 -5 -8 4 40.20 6.50 -5 8 4 39.20 4.40 5 8 -4 43.00 7.90 5 8 -4 34.20 7.60 -5 8 4 31.60 6.40 5 8 -4 30.60 5.10 5 8 -4 23.30 4.40 -5 8 4 31.20 4.70 -4 -8 4 69.29 7.00 -4 -8 4 44.90 5.10 -4 -8 4 54.29 7.00 4 -8 -4 50.39 8.30 4 8 -4 52.99 6.30 -4 8 4 61.79 4.70 -4 8 4 62.59 7.10 4 8 -4 49.40 8.00 -4 8 4 48.90 5.40 4 8 -4 50.99 5.70 4 8 -4 64.99 10.60 -3 -8 4 1145.49 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5.30 0 5 -18 6.50 5.90 0 5 18 15.20 8.20 -1 -5 -18 29.60 5.30 -1 -5 -18 24.50 6.60 1 5 18 21.20 6.50 -1 5 -18 37.50 5.70 -1 5 -18 54.49 12.70 1 5 18 53.29 8.80 3 -6 -18 8.60 5.90 3 -6 -18 16.50 5.40 -3 -6 18 12.60 10.30 3 6 -18 7.80 5.90 3 6 -18 9.20 6.50 1 -6 -18 71.69 11.10 -1 6 18 52.89 11.20 1 6 -18 61.99 6.80 1 6 -18 45.00 7.20 1 6 -18 46.80 7.80 0 -6 18 6.40 8.40 0 -6 -18 2.80 6.10 0 6 18 -9.50 11.60 0 6 18 -8.70 6.60 0 6 -18 5.60 5.80 2 -7 -18 11.90 6.00 2 7 -18 0.00 6.60 2 7 -18 -6.00 7.50 2 7 -18 -6.20 5.60 -2 7 18 -1.00 6.90 1 -7 -18 46.20 11.30 1 7 -18 33.90 6.70 -1 7 18 29.80 6.90 1 7 -18 28.50 6.00 -4 0 19 18.40 7.90 3 0 -19 -3.50 7.80 -3 0 19 30.60 15.20 -2 0 19 -3.70 13.30 -1 0 19 105.49 11.20 1 0 -19 92.99 15.00 0 0 19 11.50 11.80 0 0 19 -4.80 5.00 0 0 -19 10.40 7.40 0 0 -19 4.00 6.10 0 0 19 -0.30 7.20 1 0 19 46.20 9.10 -1 0 -19 52.69 12.20 1 0 19 54.19 8.30 4 1 -19 29.50 8.30 -3 -1 19 25.40 5.90 3 -1 -19 37.00 14.30 -3 1 19 23.90 6.10 3 1 -19 14.10 6.80 3 1 -19 38.20 7.60 -2 -1 19 26.60 5.50 2 -1 -19 33.70 8.50 -2 1 19 32.90 5.70 2 1 -19 34.00 7.50 1 -1 -19 30.30 8.40 1 -1 -19 33.40 6.20 -1 -1 19 33.50 5.10 -1 -1 19 41.70 8.20 -1 1 19 26.00 5.70 1 1 -19 31.20 7.10 0 1 19 53.19 12.10 1 -1 19 25.70 7.50 -1 -1 -19 18.40 6.50 1 1 19 34.80 11.90 -1 1 -19 11.10 6.50 1 1 19 7.60 7.60 1 1 19 7.90 5.40 -4 -2 19 61.39 19.10 3 -2 -19 16.70 6.20 3 2 -19 14.30 7.80 -2 -2 19 37.00 13.30 2 -2 -19 4.20 5.90 -2 2 19 33.60 17.60 -1 -2 19 46.30 8.80 -1 -2 19 40.00 10.90 1 -2 -19 54.69 11.40 1 2 -19 62.89 8.10 -1 2 19 48.90 10.20 -1 2 19 39.60 10.00 -1 -2 -19 52.89 13.30 4 -3 -19 5.20 6.50 3 -3 -19 22.40 6.20 -3 -3 19 20.70 15.30 -3 3 19 15.30 6.70 -2 -3 19 28.30 5.40 -2 3 19 29.90 6.50 -2 3 19 69.99 32.50 2 3 -19 41.60 7.40 -1 3 19 5.70 18.20 0 -3 19 -0.10 7.20 0 -3 -19 4.80 6.50 0 3 19 52.99 18.60 0 3 19 5.00 8.20 3 -4 -19 5.60 6.50 3 -4 -19 8.30 6.10 -3 -4 19 30.10 17.60 3 4 -19 -0.50 6.60 -2 -4 19 -6.40 5.00 2 -4 -19 10.90 5.90 -2 -4 19 25.70 13.50 2 4 -19 2.50 7.00 2 4 -19 -1.70 6.10 -2 4 19 -1.50 6.30 1 -4 -19 18.00 6.10 -1 -4 19 32.60 15.10 -1 4 19 7.50 6.20 -2 -5 19 3.60 4.80 2 5 -19 -3.00 7.60 2 5 -19 17.40 6.50 -2 5 19 3.40 6.70 1 -5 -19 3.90 6.60 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 59932 _shelx_res_file ; TITL GTS2_a.res in P2(1)/n GTS2_A.res created by SHELXL-2016/6 at 18:47:57 on 18-May-2018 CELL 0.71073 7.1138 12.6827 15.1613 90.000 100.571 90.000 ZERR 4.00 0.0004 0.0006 0.0008 0.000 0.002 0.000 LATT 1 SYMM 1/2 - X, 1/2 + Y, 1/2 - Z SFAC C H CL N O UNIT 52 36 8 12 8 TEMP 23.00 SIZE 0.180 0.220 0.260 MERG 2 FMAP 2 PLAN 20 BOND $H LIST 6 L.S. 24 CONF ACTA EQIV $1 -x+1, -y+1, -z+1 HTAB N1 O2_$1 OMIT -2 52 WGHT 0.026000 1.703900 FVAR 1.05024 CL1 3 0.486230 0.844949 0.290646 11.00000 0.06845 0.04502 = 0.05339 -0.00653 0.00636 -0.00098 CL2 3 0.264733 0.520936 0.060537 11.00000 0.10606 0.06365 = 0.06483 -0.01935 -0.00457 -0.01499 O1 5 0.701276 0.441409 0.490423 11.00000 0.09562 0.05011 = 0.05899 -0.01469 -0.00138 -0.00252 O2 5 0.651598 0.294336 0.551105 11.00000 0.12956 0.08766 = 0.03997 0.01507 0.01086 -0.00752 N1 4 0.406765 0.621492 0.247888 11.00000 0.06937 0.03371 = 0.04052 0.00289 0.01427 0.00963 AFIX 3 H1N 2 0.396165 0.657432 0.301808 11.00000 -1.20000 AFIX 0 N2 4 0.472679 0.520959 0.246060 11.00000 0.04821 0.03430 = 0.04437 0.00125 0.01123 0.00057 N3 4 0.656350 0.348618 0.485387 11.00000 0.05398 0.05542 = 0.04150 0.00047 0.00424 0.00434 C1 1 0.393035 0.685029 0.172293 11.00000 0.03910 0.04183 = 0.03977 0.00436 0.00532 0.00527 C2 1 0.427484 0.793828 0.183147 11.00000 0.03835 0.04083 = 0.04396 0.00411 0.00766 0.00387 C3 1 0.413129 0.861980 0.111632 11.00000 0.05435 0.04503 = 0.06102 0.01478 0.01403 0.00798 AFIX 43 H3A 2 0.435083 0.933692 0.121363 11.00000 -1.20000 AFIX 0 C4 1 0.366149 0.823391 0.025755 11.00000 0.06443 0.07084 = 0.05232 0.02242 0.01282 0.01324 AFIX 43 H4A 2 0.359130 0.868645 -0.023006 11.00000 -1.20000 AFIX 0 C5 1 0.329576 0.717716 0.012167 11.00000 0.05889 0.07932 = 0.03833 0.00228 0.00415 0.00901 AFIX 43 H5A 2 0.298464 0.691722 -0.046044 11.00000 -1.20000 AFIX 0 C6 1 0.338420 0.649656 0.083796 11.00000 0.04921 0.05195 = 0.04274 -0.00151 0.00232 0.00158 C7 1 0.490431 0.468834 0.319035 11.00000 0.04806 0.03628 = 0.04140 -0.00084 0.01205 0.00313 AFIX 43 H7A 2 0.467933 0.500896 0.371280 11.00000 -1.20000 AFIX 0 C8 1 0.546861 0.357546 0.319390 11.00000 0.03810 0.03663 = 0.03984 -0.00041 0.01104 -0.00178 C9 1 0.519316 0.302186 0.238154 11.00000 0.05273 0.04648 = 0.04208 -0.00348 0.01110 0.00058 AFIX 43 H9A 2 0.473272 0.337842 0.184977 11.00000 -1.20000 AFIX 0 C10 1 0.558915 0.196059 0.235256 11.00000 0.06412 0.04773 = 0.06018 -0.01895 0.01777 -0.00380 AFIX 43 H10A 2 0.541762 0.161493 0.180264 11.00000 -1.20000 AFIX 0 C11 1 0.623856 0.140492 0.313246 11.00000 0.06018 0.03173 = 0.08540 -0.00482 0.01746 -0.00113 AFIX 43 H11A 2 0.649659 0.068772 0.310822 11.00000 -1.20000 AFIX 0 C12 1 0.650073 0.191618 0.394242 11.00000 0.05451 0.03767 = 0.06152 0.00909 0.00891 0.00054 AFIX 43 H12A 2 0.691729 0.154697 0.447219 11.00000 -1.20000 AFIX 0 C13 1 0.613942 0.298711 0.396396 11.00000 0.04013 0.03740 = 0.04150 -0.00085 0.00780 -0.00175 HKLF 4 REM GTS2_a.res in P2(1)/n REM R1 = 0.0517 for 2184 Fo > 4sig(Fo) and 0.0609 for all 2521 data REM 181 parameters refined using 0 restraints END WGHT 0.0259 1.1476 REM Highest difference peak 0.318, deepest hole -0.404, 1-sigma level 0.048 Q1 1 0.3992 0.5186 0.0576 11.00000 0.05 0.32 Q2 1 0.3667 0.9206 -0.0328 11.00000 0.05 0.19 Q3 1 0.2493 0.9048 0.0571 11.00000 0.05 0.18 Q4 1 0.7547 0.2361 0.5359 11.00000 0.05 0.17 Q5 1 0.6301 0.3168 0.4381 11.00000 0.05 0.17 Q6 1 0.4403 0.8214 0.1444 11.00000 0.05 0.16 Q7 1 0.3468 0.8397 0.0755 11.00000 0.05 0.16 Q8 1 0.7618 0.1808 0.4989 11.00000 0.05 0.16 Q9 1 0.7751 0.2435 0.3402 11.00000 0.05 0.16 Q10 1 0.3339 0.6036 0.0793 11.00000 0.05 0.14 Q11 1 0.5892 0.7769 0.2450 11.00000 0.05 0.14 Q12 1 0.6414 0.1949 0.5184 11.00000 0.05 0.14 Q13 1 0.6092 0.2432 0.3964 11.00000 0.05 0.13 Q14 1 0.5835 0.1107 0.5602 11.00000 0.05 0.13 Q15 1 0.4189 0.7394 0.1801 11.00000 0.05 0.13 Q16 1 0.7755 0.4214 0.5826 11.00000 0.05 0.13 Q17 1 0.3527 0.9805 0.3225 11.00000 0.05 0.13 Q18 1 0.8326 0.4758 0.4241 11.00000 0.05 0.13 Q19 1 0.6780 0.1843 0.4209 11.00000 0.05 0.13 Q20 1 0.2062 0.9346 -0.0013 11.00000 0.05 0.13 ; _shelx_res_checksum 11645 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 Cl Cl1 0.48623(11) 0.84495(6) 0.29065(5) 0.0562(2) Uani d 1 . . Cl Cl2 0.26473(16) 0.52094(7) 0.06054(6) 0.0807(3) Uani d 1 . . O O1 0.7013(4) 0.44141(18) 0.49042(15) 0.0702(7) Uani d 1 . . O O2 0.6516(4) 0.2943(2) 0.55110(15) 0.0863(8) Uani d 1 . . N N1 0.4068(4) 0.62149(17) 0.24789(15) 0.0473(6) Uani d 1 . . H H1N 0.396165 0.657432 0.301808 0.057 Uiso d 1 . . N N2 0.4727(3) 0.52096(16) 0.24606(15) 0.0419(5) Uani d 1 . . N N3 0.6564(3) 0.3486(2) 0.48539(15) 0.0509(6) Uani d 1 . . C C1 0.3930(4) 0.6850(2) 0.17229(17) 0.0405(6) Uani d 1 . . C C2 0.4275(4) 0.7938(2) 0.18315(18) 0.0410(6) Uani d 1 . . C C3 0.4131(4) 0.8620(2) 0.1116(2) 0.0530(7) Uani d 1 . . H H3A 0.435083 0.933692 0.121363 0.064 Uiso calc 1 . . C C4 0.3661(5) 0.8234(3) 0.0258(2) 0.0623(9) Uani d 1 . . H H4A 0.359130 0.868645 -0.023006 0.075 Uiso calc 1 . . C C5 0.3296(4) 0.7177(3) 0.0122(2) 0.0594(8) Uani d 1 . . H H5A 0.298464 0.691722 -0.046044 0.071 Uiso calc 1 . . C C6 0.3384(4) 0.6497(2) 0.08380(19) 0.0487(7) Uani d 1 . . C C7 0.4904(4) 0.4688(2) 0.31903(18) 0.0414(6) Uani d 1 . . H H7A 0.467933 0.500896 0.371280 0.050 Uiso calc 1 . . C C8 0.5469(4) 0.35755(19) 0.31939(17) 0.0377(5) Uani d 1 . . C C9 0.5193(4) 0.3022(2) 0.23815(19) 0.0468(6) Uani d 1 . . H H9A 0.473272 0.337842 0.184977 0.056 Uiso calc 1 . . C C10 0.5589(4) 0.1961(2) 0.2353(2) 0.0565(8) Uani d 1 . . H H10A 0.541762 0.161493 0.180264 0.068 Uiso calc 1 . . C C11 0.6239(4) 0.1405(2) 0.3132(2) 0.0586(8) Uani d 1 . . H H11A 0.649659 0.068772 0.310822 0.070 Uiso calc 1 . . C C12 0.6501(4) 0.1916(2) 0.3942(2) 0.0515(7) Uani d 1 . . H H12A 0.691729 0.154697 0.447219 0.062 Uiso calc 1 . . C C13 0.6139(4) 0.2987(2) 0.39640(17) 0.0396(6) Uani d 1 . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Cl1 0.0685(5) 0.0450(4) 0.0534(4) -0.0010(3) 0.0064(3) -0.0065(3) Cl2 0.1061(8) 0.0636(5) 0.0648(5) -0.0150(5) -0.0046(5) -0.0194(4) O1 0.0956(18) 0.0501(13) 0.0590(14) -0.0025(12) -0.0014(12) -0.0147(11) O2 0.130(2) 0.0877(18) 0.0400(12) -0.0075(17) 0.0109(13) 0.0151(12) N1 0.0694(16) 0.0337(11) 0.0405(12) 0.0096(10) 0.0143(11) 0.0029(9) N2 0.0482(13) 0.0343(11) 0.0444(12) 0.0006(9) 0.0112(10) 0.0012(9) N3 0.0540(14) 0.0554(15) 0.0415(13) 0.0043(11) 0.0042(11) 0.0005(11) C1 0.0391(13) 0.0418(14) 0.0398(13) 0.0053(11) 0.0053(11) 0.0044(11) C2 0.0384(13) 0.0408(13) 0.0440(14) 0.0039(11) 0.0077(11) 0.0041(11) C3 0.0544(17) 0.0450(16) 0.0610(18) 0.0080(13) 0.0140(14) 0.0148(14) C4 0.064(2) 0.071(2) 0.0523(18) 0.0132(16) 0.0128(15) 0.0224(16) C5 0.0589(19) 0.079(2) 0.0383(15) 0.0090(16) 0.0042(13) 0.0023(15) C6 0.0492(16) 0.0520(16) 0.0427(15) 0.0016(13) 0.0023(12) -0.0015(13) C7 0.0481(15) 0.0363(13) 0.0414(14) 0.0031(11) 0.0120(11) -0.0008(11) C8 0.0381(13) 0.0366(13) 0.0398(13) -0.0018(10) 0.0110(10) -0.0004(10) C9 0.0527(16) 0.0465(15) 0.0421(14) 0.0006(12) 0.0111(12) -0.0035(12) C10 0.0641(19) 0.0477(16) 0.0602(19) -0.0038(14) 0.0178(15) -0.0190(15) C11 0.0602(19) 0.0317(14) 0.085(2) -0.0011(13) 0.0175(17) -0.0048(15) C12 0.0545(17) 0.0377(14) 0.0615(18) 0.0005(12) 0.0089(14) 0.0091(13) C13 0.0401(13) 0.0374(13) 0.0415(14) -0.0018(10) 0.0078(11) -0.0008(11) 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' Cl Cl 0.1484 0.1585 '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_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag N2 N1 C1 . . 119.9(2) ? N2 N1 H1N . . 123.3 ? C1 N1 H1N . . 115.2 ? C7 N2 N1 . . 116.6(2) ? O2 N3 O1 . . 122.8(3) ? O2 N3 C13 . . 118.4(3) ? O1 N3 C13 . . 118.7(2) ? N1 C1 C6 . . 124.7(2) ? N1 C1 C2 . . 119.2(2) ? C6 C1 C2 . . 116.0(2) ? C3 C2 C1 . . 122.6(3) ? C3 C2 Cl1 . . 118.5(2) ? C1 C2 Cl1 . . 119.0(2) ? C4 C3 C2 . . 119.6(3) ? C4 C3 H3A . . 120.2 ? C2 C3 H3A . . 120.2 ? C5 C4 C3 . . 119.8(3) ? C5 C4 H4A . . 120.1 ? C3 C4 H4A . . 120.1 ? C4 C5 C6 . . 120.8(3) ? C4 C5 H5A . . 119.6 ? C6 C5 H5A . . 119.6 ? C5 C6 C1 . . 121.2(3) ? C5 C6 Cl2 . . 117.5(2) ? C1 C6 Cl2 . . 121.2(2) ? N2 C7 C8 . . 119.0(2) ? N2 C7 H7A . . 120.5 ? C8 C7 H7A . . 120.5 ? C13 C8 C9 . . 116.1(2) ? C13 C8 C7 . . 124.7(2) ? C9 C8 C7 . . 119.0(2) ? C10 C9 C8 . . 121.4(3) ? C10 C9 H9A . . 119.3 ? C8 C9 H9A . . 119.3 ? C9 C10 C11 . . 120.6(3) ? C9 C10 H10A . . 119.7 ? C11 C10 H10A . . 119.7 ? C12 C11 C10 . . 119.7(3) ? C12 C11 H11A . . 120.2 ? C10 C11 H11A . . 120.2 ? C11 C12 C13 . . 119.3(3) ? C11 C12 H12A . . 120.3 ? C13 C12 H12A . . 120.3 ? C12 C13 C8 . . 122.8(3) ? C12 C13 N3 . . 115.9(3) ? C8 C13 N3 . . 121.3(2) ? 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 Cl1 C2 . 1.732(3) ? Cl2 C6 . 1.731(3) ? O1 N3 . 1.218(3) ? O2 N3 . 1.217(3) ? N1 N2 . 1.361(3) ? N1 C1 . 1.390(3) ? N1 H1N . 0.9510 ? N2 C7 . 1.275(3) ? N3 C13 . 1.471(3) ? C1 C6 . 1.400(4) ? C1 C2 . 1.406(4) ? C2 C3 . 1.376(4) ? C3 C4 . 1.374(4) ? C3 H3A . 0.9300 ? C4 C5 . 1.374(5) ? C4 H4A . 0.9300 ? C5 C6 . 1.380(4) ? C5 H5A . 0.9300 ? C7 C8 . 1.467(3) ? C7 H7A . 0.9300 ? C8 C13 . 1.394(4) ? C8 C9 . 1.400(4) ? C9 C10 . 1.377(4) ? C9 H9A . 0.9300 ? C10 C11 . 1.381(5) ? C10 H10A . 0.9300 ? C11 C12 . 1.371(4) ? C11 H11A . 0.9300 ? C12 C13 . 1.384(4) ? C12 H12A . 0.9300 ? 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 N1 H1N Cl1 . 0.95 2.48 2.939(2) 110 yes N1 H1N O2 3_666 0.95 2.40 3.327(3) 166 yes C7 H7A O1 . 0.93 2.34 2.774(4) 108 yes C12 H12A Cl2 4_666 0.93 2.80 3.679(3) 157 yes C2 Cl1 Cg2 2_655 1.732(3) 3.9026(14) 3.511(3) 64.12(10) yes loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag C1 N1 N2 C7 . . . . 176.7(2) ? N2 N1 C1 C6 . . . . 37.1(4) ? N2 N1 C1 C2 . . . . -145.8(2) ? N1 C1 C2 C3 . . . . -178.8(2) ? C6 C1 C2 C3 . . . . -1.4(4) ? N1 C1 C2 Cl1 . . . . 0.1(3) ? C6 C1 C2 Cl1 . . . . 177.4(2) ? C1 C2 C3 C4 . . . . -1.0(4) ? Cl1 C2 C3 C4 . . . . -179.8(2) ? C2 C3 C4 C5 . . . . 1.5(5) ? C3 C4 C5 C6 . . . . 0.3(5) ? C4 C5 C6 C1 . . . . -2.9(5) ? C4 C5 C6 Cl2 . . . . 173.1(3) ? N1 C1 C6 C5 . . . . -179.5(3) ? C2 C1 C6 C5 . . . . 3.3(4) ? N1 C1 C6 Cl2 . . . . 4.7(4) ? C2 C1 C6 Cl2 . . . . -172.5(2) ? N1 N2 C7 C8 . . . . 175.4(2) ? N2 C7 C8 C13 . . . . 164.3(3) ? N2 C7 C8 C9 . . . . -20.8(4) ? C13 C8 C9 C10 . . . . -0.8(4) ? C7 C8 C9 C10 . . . . -176.0(3) ? C8 C9 C10 C11 . . . . 1.3(5) ? C9 C10 C11 C12 . . . . -0.3(5) ? C10 C11 C12 C13 . . . . -1.1(5) ? C11 C12 C13 C8 . . . . 1.6(4) ? C11 C12 C13 N3 . . . . -176.6(3) ? C9 C8 C13 C12 . . . . -0.7(4) ? C7 C8 C13 C12 . . . . 174.3(3) ? C9 C8 C13 N3 . . . . 177.4(2) ? C7 C8 C13 N3 . . . . -7.7(4) ? O2 N3 C13 C12 . . . . -26.1(4) ? O1 N3 C13 C12 . . . . 151.3(3) ? O2 N3 C13 C8 . . . . 155.7(3) ? O1 N3 C13 C8 . . . . -26.9(4) ? _cod_database_fobs_code 2022178