#------------------------------------------------------------------------------ #$Date: 2019-11-30 07:35:30 +0200 (Sat, 30 Nov 2019) $ #$Revision: 244828 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/24/32/2243209.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_2243209 loop_ _publ_author_name 'Saber, Asmaa' 'Srhir, Mohamed' 'H\"okelek, Tuncer' 'Mague, Joel T.' 'Hamou Ahabchane, Noureddine' 'Sebbar, Nada Kheira' 'Essassi, El Mokhtar' _publ_section_title ; Crystal structure, Hirshfeld surface analysis and interaction energy and DFT studies of 1-methyl-3-(prop-2-yn-1-yl)-2,3-dihydro-1H-1,3-benzodiazol-2-one ; _journal_coeditor_code LH5936 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first 1940 _journal_page_last 1946 _journal_paper_doi 10.1107/S2056989019015779 _journal_volume 75 _journal_year 2019 _chemical_formula_iupac 'C11 H10 N2 O' _chemical_formula_moiety 'C11 H10 N2 O' _chemical_formula_sum 'C11 H10 N2 O' _chemical_formula_weight 186.21 _chemical_name_systematic ; 1-Methyl-3-(prop-2-yn-1-yl)-2,3-dihydro-1H-1,3-benzodiazol-2-one ; _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 difmap _atom_sites_solution_primary dual _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-2018/3 _cell_angle_alpha 90 _cell_angle_beta 97.914(2) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 7.1507(3) _cell_length_b 8.8177(4) _cell_length_c 15.4602(7) _cell_measurement_reflns_used 5848 _cell_measurement_temperature 150(2) _cell_measurement_theta_max 70.1025 _cell_measurement_theta_min 5.7788 _cell_volume 965.52(7) _computing_cell_refinement ; SAINT (Bruker, 2016) ; _computing_data_collection ; APEX3 (Bruker, 2016) ; _computing_data_reduction ; SAINT (Bruker, 2016) ; _computing_molecular_graphics ; DIAMOND (Brandenburg & Putz, 2012) ; _computing_publication_material ; SHELXTL (Sheldrick, 2008) ; _computing_structure_refinement ; SHELXL2018 (Sheldrick, 2015b) ; _computing_structure_solution ; SHELXT (Sheldrick, 2015a) ; _diffrn_ambient_temperature 150(2) _diffrn_detector_area_resol_mean 10.4167 _diffrn_measured_fraction_theta_full 0.989 _diffrn_measured_fraction_theta_max 0.989 _diffrn_measurement_device_type 'Bruker D8 VENTURE PHOTON 100 CMOS' _diffrn_measurement_method '\w scans' _diffrn_radiation_monochromator mirror _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54178 _diffrn_reflns_av_R_equivalents 0.0300 _diffrn_reflns_av_unetI/netI 0.0280 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_number 6896 _diffrn_reflns_theta_full 68.000 _diffrn_reflns_theta_max 70.122 _diffrn_reflns_theta_min 5.779 _diffrn_source 'INCOATEC I\mS micro-focus source' _exptl_absorpt_coefficient_mu 0.682 _exptl_absorpt_correction_T_max 0.92 _exptl_absorpt_correction_T_min 0.83 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; (SADABS; Krause et al., 2015) ; _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.281 _exptl_crystal_density_method 'not measured' _exptl_crystal_description plate _exptl_crystal_F_000 392 _exptl_crystal_size_max 0.323 _exptl_crystal_size_mid 0.313 _exptl_crystal_size_min 0.118 _refine_diff_density_max 0.183 _refine_diff_density_min -0.189 _refine_ls_extinction_coef 0.0100(12) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method ; SHELXL2018 (Sheldrick, 2015b) ; _refine_ls_goodness_of_fit_ref 1.060 _refine_ls_hydrogen_treatment refall _refine_ls_matrix_type full _refine_ls_number_parameters 168 _refine_ls_number_reflns 1812 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.060 _refine_ls_R_factor_all 0.0355 _refine_ls_R_factor_gt 0.0329 _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^)+(0.0402P)^2^+0.2239P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0831 _refine_ls_wR_factor_ref 0.0856 _reflns_number_gt 1679 _reflns_number_total 1812 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file lh5936sup1.cif _cod_data_source_block I _cod_original_sg_symbol_H-M 'P 21/n' _cod_database_code 2243209 _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 0.810 _shelx_estimated_absorpt_t_max 0.924 _shelx_hkl_file ; -1 0 0 0.50 0.20 1 0 0 0.30 0.20 -3 0 0 0.80 0.70 3 0 0 0.40 0.70 -4 0 0 0.50 1.30 5 0 0 1.50 1.00 6 0 0 117.39 5.50 6 0 0 119.39 5.40 -6 0 0 120.29 5.40 7 0 0 -0.10 0.70 7 0 0 1.30 0.80 8 0 0 0.60 0.90 8 0 0 -0.60 0.70 -1 -1 0 2272.67 91.59 1 -1 0 2405.26 92.29 1 1 0 2496.55 92.09 -1 1 0 2339.67 91.49 2 -1 0 543.95 21.40 -2 -1 0 542.85 21.20 -2 1 0 531.25 21.10 3 -1 0 270.77 11.20 -3 -1 0 252.57 10.90 3 1 0 261.97 11.00 -3 1 0 256.47 10.90 -5 -1 0 215.28 9.30 5 -1 0 224.28 9.30 5 -1 0 222.98 9.20 5 1 0 223.98 9.30 6 -1 0 199.38 8.70 6 -1 0 208.58 9.00 6 1 0 206.18 8.70 7 -1 0 164.88 7.10 7 -1 0 164.88 7.10 7 1 0 155.18 7.00 -7 1 0 162.08 7.10 7 1 0 169.58 7.10 8 -1 0 22.00 1.60 8 -1 0 22.80 1.80 8 1 0 19.60 2.10 8 1 0 23.40 1.60 0 2 0 85.19 3.60 0 2 0 88.39 3.60 -1 -2 0 66.49 2.90 1 -2 0 63.69 2.90 -1 2 0 62.59 2.90 1 2 0 67.29 2.90 2 -2 0 418.86 16.40 -2 -2 0 399.86 16.20 2 2 0 406.96 16.20 -2 2 0 407.06 16.20 -3 -2 0 84.99 3.90 3 -2 0 84.39 4.80 -3 -2 0 94.89 4.60 -3 2 0 87.09 4.50 3 2 0 86.99 4.70 4 -2 0 62.99 4.00 -4 -2 0 56.59 3.00 -4 -2 0 56.29 4.70 -4 -2 0 59.29 3.10 -4 2 0 57.89 4.40 5 -2 0 92.89 4.70 5 -2 0 101.29 4.60 -5 -2 0 97.49 4.60 5 2 0 95.49 4.70 6 -2 0 10.70 1.90 -6 -2 0 9.20 2.30 6 -2 0 6.60 1.70 6 2 0 9.60 1.80 7 -2 0 0.60 0.80 7 2 0 0.30 1.20 7 2 0 0.40 1.60 8 -2 0 21.40 1.60 8 -2 0 22.40 1.70 8 2 0 25.50 1.60 -8 2 0 22.00 1.80 0 3 0 0.00 0.40 0 3 0 0.10 0.30 -1 -3 0 459.55 18.90 -1 3 0 479.55 18.80 1 3 0 502.45 18.90 -2 -3 0 955.20 37.90 -2 -3 0 1018.40 37.50 2 -3 0 992.20 38.00 2 3 0 939.71 37.80 -2 3 0 958.40 37.80 -3 -3 0 745.73 29.70 3 -3 0 729.53 30.70 -3 -3 0 761.72 30.60 -3 3 0 815.52 30.50 3 3 0 777.42 31.10 4 -3 0 18.50 2.60 -4 -3 0 21.90 2.00 4 -3 0 21.10 2.20 4 -3 0 25.50 1.70 -4 -3 0 20.60 1.70 5 -3 0 81.99 4.10 -5 -3 0 84.49 4.10 -5 -3 0 84.39 4.50 5 -3 0 74.39 4.30 5 3 0 80.49 4.10 -6 -3 0 1.50 1.00 6 -3 0 -1.20 1.30 6 -3 0 0.10 1.00 6 3 0 0.00 1.00 7 -3 0 14.10 1.70 7 -3 0 16.20 1.70 -7 3 0 13.30 1.50 7 3 0 16.10 2.00 8 -3 0 3.50 1.20 8 3 0 3.20 0.90 0 4 0 1561.74 59.09 0 4 0 1509.15 59.09 -1 -4 0 180.68 7.30 -1 4 0 172.88 7.50 1 4 0 180.18 7.60 -2 -4 0 189.58 8.30 -2 -4 0 192.08 7.80 -2 4 0 190.38 8.20 2 4 0 175.68 8.20 3 -4 0 732.33 28.50 -3 -4 0 760.02 28.70 -3 -4 0 744.43 29.90 3 -4 0 738.53 28.60 -3 -4 0 722.83 28.60 3 -4 0 692.63 28.80 -3 4 0 756.52 29.60 4 -4 0 106.29 5.10 4 -4 0 99.49 4.80 4 -4 0 108.89 5.10 -4 -4 0 100.39 4.80 4 -4 0 99.69 4.60 -4 -4 0 108.19 4.90 -5 -4 0 4.60 1.40 5 -4 0 0.80 0.90 5 -4 0 -0.60 1.00 -5 -4 0 -0.70 0.70 5 -4 0 0.90 0.70 5 -4 0 0.10 0.80 -6 -4 0 88.89 4.60 6 -4 0 88.79 4.50 6 -4 0 94.49 4.60 6 -4 0 92.99 4.40 6 4 0 92.99 4.50 7 -4 0 1.10 0.80 -7 -4 0 1.60 1.70 7 -4 0 1.40 0.70 -7 4 0 3.30 1.10 8 -4 0 9.20 1.10 -8 4 0 8.00 1.00 8 4 0 6.60 1.00 0 -5 0 -0.80 0.90 0 5 0 0.50 1.00 0 5 0 2.20 1.20 -1 -5 0 24.50 1.80 1 5 0 21.70 2.40 -1 5 0 22.50 2.40 2 -5 0 500.85 19.50 2 -5 0 449.76 19.60 2 -5 0 480.25 19.70 2 -5 0 567.54 20.00 -2 -5 0 507.45 19.60 -2 -5 0 469.75 19.50 3 -5 0 7.30 1.50 -3 -5 0 3.20 1.40 3 -5 0 6.80 1.30 3 -5 0 7.80 2.00 -3 -5 0 5.90 1.30 4 -5 0 784.32 29.90 4 -5 0 761.22 29.20 -4 -5 0 767.42 29.60 4 -5 0 751.62 29.40 -4 -5 0 728.63 29.40 4 -5 0 717.43 29.60 5 -5 0 17.20 2.10 5 -5 0 19.40 1.60 5 -5 0 20.00 1.80 5 -5 0 20.30 2.10 -5 -5 0 18.10 1.70 -5 -5 0 19.00 2.00 6 -5 0 60.39 3.90 6 -5 0 63.79 3.40 6 -5 0 70.49 3.70 -6 -5 0 61.99 3.60 6 5 0 66.39 3.50 7 -5 0 4.00 1.30 7 -5 0 4.30 1.10 -7 -5 0 7.50 2.30 -7 5 0 5.20 1.00 0 -6 0 66.79 3.50 0 -6 0 61.79 3.90 0 -6 0 67.59 3.60 1 -6 0 8.40 1.90 1 -6 0 9.10 1.90 1 -6 0 10.80 1.70 -1 -6 0 7.90 1.60 -1 -6 0 11.80 2.00 -1 -6 0 12.90 1.80 2 -6 0 441.66 18.10 -2 -6 0 441.96 18.30 2 -6 0 471.65 18.30 -2 -6 0 447.86 18.30 -2 -6 0 481.85 18.20 2 -6 0 476.15 18.20 2 -6 0 450.55 18.40 -3 -6 0 23.20 2.00 3 -6 0 24.00 1.90 3 -6 0 20.80 2.20 3 -6 0 24.20 2.00 3 -6 0 23.30 2.10 -3 -6 0 23.40 2.00 4 -6 0 79.19 3.90 4 -6 0 82.59 4.30 -4 -6 0 82.09 4.00 4 -6 0 82.89 4.20 4 -6 0 78.49 3.80 -5 -6 0 27.10 2.10 5 -6 0 32.20 2.10 -5 -6 0 26.60 2.30 5 -6 0 33.70 2.30 5 -6 0 33.20 2.40 6 -6 0 -0.60 0.60 6 -6 0 0.90 0.70 6 -6 0 2.10 0.90 -6 -6 0 0.90 1.10 7 -6 0 45.10 2.60 -7 6 0 45.30 2.20 0 -7 0 0.70 1.30 0 -7 0 0.80 0.90 1 -7 0 263.47 11.10 -1 -7 0 268.27 11.10 1 -7 0 271.17 10.90 1 -7 0 253.37 10.90 -1 -7 0 279.77 11.00 -1 -7 0 266.97 11.10 2 -7 0 2.50 0.90 -2 -7 0 1.90 0.80 2 -7 0 1.90 0.90 2 -7 0 2.90 1.10 -2 -7 0 0.10 0.90 2 -7 0 1.50 0.80 -2 -7 0 4.80 1.70 -3 -7 0 131.59 6.00 3 -7 0 133.09 6.00 3 -7 0 126.59 6.10 3 -7 0 130.59 5.70 -3 -7 0 136.79 5.90 3 -7 0 128.59 5.80 -3 -7 0 132.99 6.20 4 -7 0 7.90 1.20 -4 -7 0 8.60 1.60 4 -7 0 7.90 1.60 4 -7 0 10.70 1.40 -4 -7 0 6.90 1.50 5 -7 0 5.80 1.20 5 -7 0 5.30 1.50 -5 -7 0 4.30 1.50 5 -7 0 3.70 1.10 -5 -7 0 3.20 0.80 -6 -7 0 55.39 3.00 6 -7 0 54.39 2.60 6 -7 0 54.59 3.90 0 -8 0 209.28 8.90 0 -8 0 208.88 8.80 1 -8 0 10.40 1.80 1 -8 0 9.80 1.80 1 -8 0 9.20 1.60 -1 -8 0 7.40 1.70 -1 -8 0 7.80 1.50 2 -8 0 46.80 2.90 2 -8 0 48.40 2.80 -2 -8 0 40.50 3.10 -2 -8 0 53.79 2.80 2 -8 0 48.70 2.90 -2 -8 0 47.60 2.90 3 -8 0 14.60 1.70 3 -8 0 15.70 1.90 -3 -8 0 12.00 2.00 -3 -8 0 15.50 1.60 3 -8 0 15.60 1.60 -4 -8 0 344.87 13.60 -4 -8 0 334.17 13.30 4 -8 0 321.07 13.40 4 -8 0 317.77 13.20 4 -8 0 333.97 13.20 -5 -8 0 49.40 2.80 5 -8 0 48.80 2.50 -5 -8 0 49.40 2.50 5 -8 0 51.19 3.10 0 -9 0 -0.30 0.70 0 -9 0 -0.80 0.90 -1 -9 0 6.40 1.30 -1 -9 0 2.70 0.90 1 -9 0 4.90 1.40 1 -9 0 5.30 1.30 1 -9 0 4.40 0.90 2 -9 0 155.48 6.80 2 -9 0 155.28 6.60 -2 -9 0 156.38 6.70 2 -9 0 157.38 6.60 -2 -9 0 155.18 6.60 3 -9 0 2.30 0.80 3 -9 0 1.10 0.60 -3 -9 0 1.10 1.10 -3 -9 0 2.20 0.70 3 -9 0 2.80 0.90 4 -9 0 103.69 4.60 4 -9 0 100.29 4.60 -4 -9 0 99.69 4.40 -4 -9 0 105.09 4.90 0 -10 0 -0.80 0.70 0 -10 0 0.30 0.70 1 -10 0 9.50 1.30 1 -10 0 7.10 2.20 -1 -10 0 10.60 1.30 2 -10 0 1.50 0.60 -3 -10 0 88.39 3.90 3 -10 0 95.19 4.00 8 0 -1 0.30 0.70 8 0 -1 0.60 1.00 7 0 -1 5.30 1.80 7 0 -1 9.50 1.50 -7 0 1 10.50 2.10 6 0 -1 -0.50 1.00 -6 0 1 -0.10 1.20 6 0 -1 0.20 0.80 5 0 -1 423.56 16.90 -4 0 1 0.20 1.20 -3 0 1 6933.91 270.27 3 0 -1 7067.49 269.67 -2 0 1 0.60 0.30 1 0 -1 38.50 1.70 -1 0 1 37.80 1.70 0 0 -1 0.10 0.10 1 0 1 9999.00 382.66 2 0 1 3.00 0.90 3 0 1 1046.90 40.20 -3 0 -1 1000.70 39.90 -4 0 -1 0.30 1.40 5 0 1 6.40 1.60 6 0 1 0.20 0.90 6 0 1 0.00 0.90 7 0 1 74.89 3.70 7 0 1 69.89 3.60 8 0 1 0.40 0.70 8 0 1 -0.90 0.70 8 -1 -1 93.59 4.20 8 -1 -1 91.49 4.20 8 1 -1 89.49 4.10 7 -1 -1 2.40 1.00 7 -1 -1 3.60 0.90 7 1 -1 3.90 1.30 7 1 -1 3.00 1.10 -7 1 1 2.70 1.00 6 -1 -1 305.97 12.30 6 -1 -1 296.57 12.30 6 1 -1 295.87 12.30 -5 -1 1 277.27 12.10 5 -1 -1 327.57 12.20 5 -1 -1 310.47 12.30 5 1 -1 284.47 12.20 -4 -1 1 261.97 11.40 -4 -1 1 242.28 10.20 -4 1 1 254.27 11.20 3 -1 -1 904.11 35.10 -3 -1 1 895.41 35.00 3 1 -1 911.31 35.10 -3 1 1 859.21 35.00 -2 -1 1 6172.88 245.98 2 -1 -1 6630.84 246.08 -2 1 1 5919.21 245.58 2 1 -1 6850.61 246.78 1 -1 -1 658.33 25.50 -1 -1 1 660.03 25.60 1 1 -1 703.43 25.60 -1 1 1 634.54 25.50 1 -1 1 91.39 3.90 -1 -1 -1 90.09 3.80 1 1 1 92.39 3.80 -1 1 -1 92.99 4.00 -2 -1 -1 59.29 2.90 2 -1 1 57.39 2.90 -2 1 -1 58.79 3.20 -3 -1 -1 0.10 0.70 3 -1 1 -0.20 0.80 -3 1 -1 0.90 0.70 3 1 1 0.80 1.00 -4 -1 -1 254.27 11.60 -4 -1 -1 252.37 10.40 -4 1 -1 265.27 11.60 -5 -1 -1 213.38 9.50 5 -1 1 232.58 9.50 5 -1 1 239.08 9.50 5 1 1 227.18 9.50 6 -1 1 10.40 1.70 6 -1 1 6.00 1.50 6 1 1 10.30 1.60 7 -1 1 344.07 13.50 7 -1 1 350.76 13.60 -7 1 -1 310.27 13.30 7 1 1 325.17 13.40 7 1 1 339.07 13.50 8 -1 1 90.09 4.20 8 -1 1 91.59 4.20 8 1 1 96.29 4.20 8 1 1 94.59 4.20 8 -2 -1 0.20 0.90 8 -2 -1 0.50 0.70 8 2 -1 3.00 1.00 -8 2 1 0.90 0.80 7 -2 -1 30.70 2.20 7 -2 -1 31.40 2.20 -7 2 1 29.00 2.00 7 2 -1 32.80 2.20 7 2 -1 26.30 2.70 6 -2 -1 16.00 2.00 -6 -2 1 16.30 2.40 6 -2 -1 17.20 2.00 6 2 -1 20.00 2.20 5 -2 -1 97.89 4.70 -5 -2 1 99.29 4.60 5 -2 -1 96.89 4.60 5 2 -1 91.49 4.70 -4 -2 1 36.80 4.00 -4 -2 1 31.10 2.50 -4 -2 1 35.90 2.20 -4 2 1 36.40 3.70 3 -2 -1 19.90 2.20 -3 -2 1 22.00 2.10 -3 -2 1 17.50 1.50 3 2 -1 18.20 2.30 -3 2 1 23.60 2.00 2 -2 -1 329.67 13.30 -2 -2 1 319.07 13.40 2 2 -1 338.67 13.40 -2 2 1 337.67 13.20 1 -2 -1 1168.28 43.50 -1 -2 1 1080.49 43.30 1 2 -1 1142.29 43.30 -1 2 1 1109.29 43.10 0 2 1 545.45 20.00 0 2 -1 522.75 20.30 0 2 1 508.25 20.00 0 2 -1 511.15 20.30 1 -2 1 1526.85 59.49 -1 -2 -1 1530.55 59.69 1 2 1 1593.04 59.99 -1 2 -1 1550.24 60.29 2 -2 1 2.40 0.90 -2 -2 -1 3.40 0.80 -2 2 -1 3.80 0.90 2 2 1 4.70 0.90 -3 -2 -1 218.28 9.00 -3 -2 -1 199.38 8.30 3 -2 1 196.48 9.30 3 2 1 193.38 9.10 -3 2 -1 213.98 9.00 -4 -2 -1 19.60 1.80 4 -2 1 16.30 1.70 4 -2 1 16.50 1.90 -4 -2 -1 19.10 1.60 5 -2 1 88.29 4.40 -5 -2 -1 88.49 4.30 5 -2 1 92.89 4.20 5 -2 1 87.99 4.40 -5 -2 -1 92.19 4.30 5 2 1 86.89 4.40 6 -2 1 43.30 2.80 6 -2 1 45.40 3.00 -6 -2 -1 42.70 3.20 6 2 1 54.69 2.90 7 -2 1 0.20 1.20 7 -2 1 2.70 0.90 7 2 1 0.80 0.90 -7 2 -1 2.00 0.90 8 -2 1 11.50 1.60 8 -2 1 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16 1147.19 43.80 -1 0 16 -0.10 1.00 1 0 -16 -0.20 0.70 0 0 -16 184.38 8.10 0 0 16 187.78 7.80 1 0 16 0.40 0.60 -1 0 -16 -0.90 0.70 -2 0 -16 53.39 2.90 2 0 16 51.99 2.60 -5 -1 16 152.48 6.30 -5 1 16 155.68 6.30 -4 -1 16 10.00 1.30 -4 -1 16 10.10 1.20 -4 1 16 10.10 1.20 4 1 -16 10.50 1.60 -4 1 16 9.40 1.20 -3 -1 16 43.80 2.40 -3 -1 16 46.70 2.50 3 -1 -16 41.40 2.90 -3 1 16 43.70 2.40 -3 1 16 43.10 2.40 3 1 -16 45.80 2.70 -2 -1 16 11.30 1.30 2 -1 -16 9.50 1.50 -2 -1 16 9.90 1.30 -2 1 16 11.80 1.80 2 1 -16 11.70 1.50 -2 1 16 10.00 1.30 -1 -1 16 87.99 4.20 1 -1 -16 86.19 4.60 -1 -1 16 92.49 4.10 1 1 -16 93.99 5.30 -1 1 16 86.49 4.20 0 -1 16 12.00 1.70 0 -1 -16 10.70 1.50 0 -1 16 10.70 1.30 0 1 16 11.20 1.30 0 1 -16 12.60 1.60 -1 -1 -16 15.20 1.50 1 -1 16 16.30 1.50 1 1 16 16.50 1.40 -1 1 -16 15.80 1.70 2 -1 16 6.10 1.00 -2 -1 -16 6.90 1.40 2 1 16 8.10 1.50 -2 1 -16 5.90 1.90 -5 -2 16 -0.10 0.50 -5 2 16 1.40 0.70 -5 2 16 0.20 0.60 -4 -2 16 14.10 1.30 -4 2 16 11.20 1.60 4 2 -16 12.00 1.60 -4 2 16 14.30 1.40 3 -2 -16 29.80 2.30 -3 -2 16 26.40 1.70 3 2 -16 26.50 2.10 -3 2 16 25.60 1.80 -2 -2 16 119.59 5.20 2 -2 -16 117.29 5.50 -2 -2 16 122.69 5.20 -2 2 16 118.59 5.30 -1 -2 16 -0.50 0.50 -1 -2 16 0.80 0.70 1 -2 -16 0.10 0.70 -1 2 16 0.20 0.60 1 2 -16 0.40 0.70 0 -2 16 66.19 3.20 0 -2 -16 63.59 3.60 0 -2 16 67.39 3.20 0 2 16 65.69 3.20 0 2 -16 66.39 3.50 1 -2 16 2.90 0.90 -1 -2 -16 2.00 0.80 1 -2 16 5.20 1.70 1 2 16 3.70 1.10 -1 2 -16 4.40 1.60 -2 -2 -16 0.40 0.70 2 -2 16 0.10 0.50 3 -2 16 0.00 0.70 -4 -3 16 11.70 1.10 -4 3 16 11.70 1.10 4 3 -16 10.20 1.50 -3 -3 16 45.60 2.40 -3 -3 16 48.10 2.40 3 3 -16 48.70 2.80 -3 3 16 46.50 2.50 -2 -3 16 36.60 2.10 -2 -3 16 37.20 2.10 2 -3 -16 40.10 2.50 2 3 -16 37.70 2.50 -2 3 16 37.60 2.10 1 -3 -16 2.80 1.10 -1 -3 16 4.00 1.00 -1 -3 16 3.30 1.00 1 3 -16 3.70 1.50 0 -3 16 2.50 0.70 0 -3 16 4.00 1.00 0 -3 -16 3.60 0.90 0 3 -16 2.10 0.90 0 3 16 3.00 0.70 -1 -3 -16 14.30 1.50 1 -3 16 13.20 1.10 1 -3 16 13.40 1.30 1 3 16 10.90 1.50 2 -3 16 48.50 2.40 -2 -3 -16 49.99 2.70 -4 -4 16 25.50 1.60 -4 4 16 28.60 2.10 -3 -4 16 62.89 2.90 -3 4 16 62.69 3.00 3 4 -16 65.09 3.30 -2 -4 16 75.09 3.50 -2 -4 16 75.39 3.40 -2 4 16 75.79 3.50 2 4 -16 79.69 3.80 -1 -4 16 17.10 1.30 1 -4 -16 13.80 1.90 -1 -4 16 15.90 1.30 1 4 -16 17.30 1.80 -1 4 16 18.80 1.30 0 -4 -16 19.20 1.80 0 -4 16 22.00 1.50 0 -4 16 21.80 1.60 0 4 16 19.00 1.60 0 4 -16 25.30 2.50 1 -4 16 118.59 4.90 -1 -4 -16 116.89 5.20 1 -4 16 115.79 5.00 2 -4 16 2.30 0.80 2 -4 16 2.50 0.80 -3 -5 16 46.90 2.20 -3 5 16 47.20 2.20 -2 -5 16 2.90 0.80 -2 5 16 1.80 0.60 -1 -5 16 14.70 1.40 -1 -5 16 17.10 1.10 -1 5 16 16.00 1.30 0 -5 16 41.70 2.00 0 -5 16 40.90 2.10 1 -5 16 5.40 0.80 1 -5 16 4.50 0.80 -4 0 17 0.20 0.60 -4 0 17 1.10 1.00 3 0 -17 20.40 1.80 -3 0 17 19.50 1.40 -3 0 17 16.90 1.40 -2 0 17 0.40 0.50 -2 0 17 2.20 0.80 2 0 -17 -0.20 0.80 -1 0 17 51.99 2.60 1 0 -17 51.19 3.00 0 0 17 0.70 0.60 0 0 -17 -0.70 0.80 1 0 17 51.79 2.50 -1 0 -17 52.59 2.90 2 0 17 1.20 0.70 -4 -1 17 217.58 8.60 -4 -1 17 223.88 8.70 -4 1 17 210.68 8.80 -4 1 17 214.88 8.60 3 -1 -17 0.00 0.90 -3 -1 17 1.70 0.70 -3 -1 17 1.90 0.60 -3 1 17 3.80 0.90 3 1 -17 1.90 0.90 2 -1 -17 77.19 3.90 -2 -1 17 78.69 3.50 -2 -1 17 78.49 3.80 -2 1 17 78.29 3.60 2 1 -17 75.99 3.90 -1 -1 17 38.80 2.30 -1 -1 17 42.10 2.30 -1 1 17 45.60 2.30 1 1 -17 41.20 3.10 0 -1 -17 57.79 3.10 0 -1 17 55.59 2.80 0 1 17 56.89 2.80 0 1 -17 58.09 3.10 1 -1 17 5.60 0.90 -1 -1 -17 5.60 1.30 -1 1 -17 4.30 1.60 1 1 17 3.30 0.70 2 -1 17 7.50 1.00 -4 -2 17 51.29 2.50 -4 2 17 58.89 3.10 -3 -2 17 94.59 4.20 -3 -2 17 99.79 4.20 3 2 -17 101.39 4.60 -3 2 17 96.49 4.30 2 -2 -17 113.09 5.10 -2 -2 17 109.79 4.80 -2 -2 17 109.89 4.80 -2 2 17 111.19 5.30 2 2 -17 115.59 5.20 1 -2 -17 35.90 2.30 -1 -2 17 34.00 2.00 -1 -2 17 34.90 2.00 1 2 -17 34.70 2.30 -1 2 17 36.50 2.10 0 -2 -17 42.50 2.50 0 -2 17 43.20 2.30 0 -2 17 43.60 2.30 0 2 17 43.80 2.30 0 2 -17 44.80 2.60 -1 -2 -17 22.20 1.70 1 -2 17 22.50 1.40 -1 2 -17 21.00 2.60 1 2 17 21.90 1.90 2 -2 17 19.40 1.30 -3 -3 17 13.40 1.10 -3 -3 17 11.70 1.30 3 3 -17 14.20 1.60 -3 3 17 15.50 1.20 -2 -3 17 49.30 2.40 -2 -3 17 49.50 2.50 2 3 -17 52.29 2.80 -2 3 17 49.50 2.40 -1 -3 17 -0.20 0.60 -1 -3 17 0.60 0.50 1 -3 -17 0.50 0.80 1 3 -17 -0.10 0.80 -1 3 17 -0.10 0.60 0 -3 17 61.59 2.80 0 -3 -17 60.69 3.20 0 -3 17 59.99 2.90 0 3 -17 62.09 3.40 0 3 17 64.59 2.90 -1 -3 -17 40.60 2.50 1 -3 17 45.30 2.30 -3 4 17 0.10 0.40 -2 -4 17 14.60 1.10 -2 -4 17 16.80 1.30 -2 4 17 14.70 1.40 -1 -4 17 16.30 1.20 -1 4 17 19.20 1.30 0 -4 17 28.40 1.50 0 -4 17 25.20 1.60 -3 0 18 0.30 0.90 2 0 -18 1.60 0.80 -1 0 18 0.40 0.40 0 0 -18 -0.60 0.70 0 0 18 0.30 0.40 1 0 18 0.30 0.50 -3 -1 18 6.90 1.00 -3 -1 18 6.60 1.00 -3 1 18 7.70 1.30 -2 -1 18 -0.50 0.80 -2 -1 18 1.60 0.50 2 -1 -18 -1.10 0.80 2 1 -18 0.10 0.70 -2 1 18 0.80 0.50 1 -1 -18 20.10 1.70 -1 -1 18 18.50 1.30 -1 1 18 18.40 1.30 1 1 -18 20.80 1.70 0 -1 -18 41.50 2.50 0 -1 18 43.20 2.10 0 1 -18 43.70 2.60 0 1 18 43.20 2.10 1 -1 18 37.30 1.80 1 1 18 33.10 1.80 -3 -2 18 0.70 0.60 -3 -2 18 -0.10 0.50 -3 2 18 1.50 0.50 -2 -2 18 30.10 1.70 -2 2 18 31.60 1.70 2 2 -18 29.80 2.10 -1 -2 18 1.20 0.70 1 -2 -18 2.50 1.00 -1 -2 18 1.50 0.50 -1 2 18 1.30 0.50 1 2 -18 0.80 0.80 0 -2 18 54.39 2.50 0 -2 -18 55.39 3.20 0 2 18 54.99 2.50 -2 -3 18 0.10 0.50 -2 -3 18 0.50 0.50 -2 3 18 0.00 0.50 -1 -3 18 10.40 0.90 -1 -3 18 8.40 1.00 -1 3 18 10.50 1.00 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 32795 _shelx_res_file ; TITL JTM1186_0m_a.res in P2(1)/n JTM1186_0m_a.res created by SHELXL-2018/3 at 10:37:13 on 16-Sep-2019 REM Old TITL JTM1186_0m in P2(1)/n REM SHELXT solution in P2(1)/n REM R1 0.115, Rweak 0.002, Alpha 0.018, Orientation as input REM Formula found by SHELXT: C10 N3 O CELL 1.54178 7.1507 8.8177 15.4602 90.000 97.914 90.000 ZERR 4.000 0.0003 0.0004 0.0007 0.000 0.002 0.000 LATT 1 SYMM 1/2-X, 1/2+Y, 1/2-Z SFAC C H N O UNIT 44 40 8 4 TEMP -123 SIZE 0.118 0.313 0.323 L.S. 5 BOND $H LIST 4 FMAP 2 PLAN 5 CONF EQIV $1 -x+1/2, y-1/2, -z+3/2 HTAB C9 O1_$1 ACTA 136 MPLA N1 > C7 WGHT 0.040200 0.223900 EXTI 0.010030 FVAR 1.22565 O1 4 0.310186 0.827253 0.645172 11.00000 0.02976 0.02541 = 0.04712 -0.00122 0.00145 0.00064 N1 3 0.248543 0.649290 0.533163 11.00000 0.02393 0.03090 = 0.02773 0.00742 -0.00121 -0.00204 N2 3 0.360745 0.567728 0.664702 11.00000 0.02541 0.02494 = 0.02365 -0.00068 -0.00075 0.00047 C1 1 0.339396 0.440821 0.610802 11.00000 0.01958 0.02643 = 0.02438 -0.00139 0.00284 -0.00226 C2 1 0.376377 0.289183 0.627544 11.00000 0.02493 0.02810 = 0.03366 0.00113 0.00415 -0.00076 H2 2 0.426038 0.254295 0.687238 11.00000 0.03893 C3 1 0.340246 0.189409 0.557311 11.00000 0.02982 0.03004 = 0.04690 -0.00716 0.00883 -0.00208 H3 2 0.363989 0.078330 0.568383 11.00000 0.04262 C4 1 0.271170 0.241063 0.474211 11.00000 0.03392 0.04268 = 0.03837 -0.01578 0.01069 -0.00827 H4 2 0.246235 0.167771 0.425539 11.00000 0.04642 C5 1 0.233588 0.393917 0.457512 11.00000 0.02864 0.04858 = 0.02477 -0.00316 0.00484 -0.00893 H5 2 0.190449 0.430498 0.399224 11.00000 0.04206 C6 1 0.268026 0.493241 0.527197 11.00000 0.02066 0.03072 = 0.02537 0.00144 0.00365 -0.00460 C7 1 0.307147 0.696839 0.617124 11.00000 0.01893 0.02611 = 0.03281 0.00248 0.00249 -0.00067 C8 1 0.178604 0.750017 0.461617 11.00000 0.02941 0.04497 = 0.03803 0.01887 -0.00190 -0.00125 H8A 2 0.254737 0.747073 0.414621 11.00000 0.07616 H8B 2 0.176194 0.853661 0.486689 11.00000 0.07173 H8C 2 0.044341 0.726430 0.437030 11.00000 0.04727 C9 1 0.445058 0.569931 0.755851 11.00000 0.02958 0.03316 = 0.02177 -0.00138 0.00193 0.00045 H9A 2 0.434357 0.675308 0.776394 11.00000 0.03331 H9B 2 0.376247 0.501186 0.789840 11.00000 0.03780 C10 1 0.644272 0.523624 0.767516 11.00000 0.03333 0.02932 = 0.02055 0.00142 -0.00036 -0.00181 C11 1 0.803851 0.481972 0.778831 11.00000 0.03302 0.03813 = 0.02977 0.00302 -0.00156 0.00218 H11 2 0.937878 0.444325 0.792550 11.00000 0.05001 HKLF 4 REM JTM1186_0m_a.res in P2(1)/n REM wR2 = 0.085554, GooF = S = 1.05981, Restrained GooF = 1.05981 for all data REM R1 = 0.032934 for 1679 Fo > 4sig(Fo) and 0.035540 for all 1812 data REM 168 parameters refined using 0 restraints END WGHT 0.0402 0.2239 REM Highest difference peak 0.183, deepest hole -0.189, 1-sigma level 0.036 Q1 1 0.3477 0.5003 0.6399 11.00000 0.05 0.18 Q2 1 0.2744 0.8361 0.4601 11.00000 0.05 0.18 Q3 1 0.3241 0.4632 0.5683 11.00000 0.05 0.16 Q4 1 0.3032 0.3682 0.6254 11.00000 0.05 0.16 Q5 1 0.3288 0.9733 0.6408 11.00000 0.05 0.14 ; _shelx_res_checksum 56470 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 O O1 0.31019(11) 0.82725(9) 0.64517(6) 0.0345(2) Uani d 1 N N1 0.24854(12) 0.64929(11) 0.53316(6) 0.0280(2) Uani d 1 N N2 0.36075(12) 0.56773(10) 0.66470(6) 0.0250(2) Uani d 1 C C1 0.33940(14) 0.44082(11) 0.61080(7) 0.0235(2) Uani d 1 C C2 0.37638(15) 0.28918(12) 0.62754(8) 0.0289(3) Uani d 1 H H2 0.426(2) 0.2543(16) 0.6872(10) 0.039(4) Uiso d 1 C C3 0.34025(16) 0.18941(14) 0.55731(8) 0.0353(3) Uani d 1 H H3 0.364(2) 0.0783(17) 0.5684(10) 0.043(4) Uiso d 1 C C4 0.27117(17) 0.24106(15) 0.47421(8) 0.0378(3) Uani d 1 H H4 0.246(2) 0.1678(17) 0.4255(10) 0.046(4) Uiso d 1 C C5 0.23359(16) 0.39392(15) 0.45751(7) 0.0339(3) Uani d 1 H H5 0.190(2) 0.4305(16) 0.3992(10) 0.042(4) Uiso d 1 C C6 0.26803(14) 0.49324(12) 0.52720(7) 0.0255(3) Uani d 1 C C7 0.30715(14) 0.69684(12) 0.61712(7) 0.0260(2) Uani d 1 C C8 0.17860(17) 0.75002(16) 0.46162(8) 0.0381(3) Uani d 1 H H8A 0.255(3) 0.747(2) 0.4146(13) 0.076(6) Uiso d 1 H H8B 0.176(3) 0.854(2) 0.4867(13) 0.072(5) Uiso d 1 H H8C 0.044(2) 0.7264(17) 0.4370(10) 0.047(4) Uiso d 1 C C9 0.44506(16) 0.56993(13) 0.75585(7) 0.0283(3) Uani d 1 H H9A 0.4344(19) 0.6753(16) 0.7764(9) 0.033(3) Uiso d 1 H H9B 0.376(2) 0.5012(16) 0.7898(9) 0.038(3) Uiso d 1 C C10 0.64427(15) 0.52362(12) 0.76752(7) 0.0281(3) Uani d 1 C C11 0.80385(17) 0.48197(14) 0.77883(8) 0.0342(3) Uani d 1 H H11 0.938(2) 0.4443(17) 0.7926(10) 0.050(4) Uiso 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 O1 0.0298(4) 0.0254(4) 0.0471(5) 0.0006(3) 0.0015(3) -0.0012(3) N1 0.0239(4) 0.0309(5) 0.0277(5) -0.0020(3) -0.0012(4) 0.0074(4) N2 0.0254(5) 0.0249(5) 0.0236(4) 0.0005(3) -0.0007(3) -0.0007(3) C1 0.0196(5) 0.0264(5) 0.0244(5) -0.0023(4) 0.0028(4) -0.0014(4) C2 0.0249(5) 0.0281(6) 0.0337(6) -0.0008(4) 0.0041(4) 0.0011(4) C3 0.0298(6) 0.0300(6) 0.0469(7) -0.0021(4) 0.0088(5) -0.0072(5) C4 0.0339(6) 0.0427(7) 0.0384(6) -0.0083(5) 0.0107(5) -0.0158(5) C5 0.0286(6) 0.0486(7) 0.0248(6) -0.0089(5) 0.0048(4) -0.0032(5) C6 0.0207(5) 0.0307(6) 0.0254(5) -0.0046(4) 0.0037(4) 0.0014(4) C7 0.0189(5) 0.0261(5) 0.0328(6) -0.0007(4) 0.0025(4) 0.0025(4) C8 0.0294(6) 0.0450(7) 0.0380(7) -0.0013(5) -0.0019(5) 0.0189(6) C9 0.0296(6) 0.0332(6) 0.0218(5) 0.0004(4) 0.0019(4) -0.0014(4) C10 0.0333(6) 0.0293(5) 0.0206(5) -0.0018(4) -0.0004(4) 0.0014(4) C11 0.0330(6) 0.0381(6) 0.0298(6) 0.0022(5) -0.0016(4) 0.0030(5) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle C7 N1 C6 110.19(9) C7 N1 C8 124.14(10) C6 N1 C8 125.66(10) C7 N2 C1 110.16(9) C7 N2 C9 123.55(9) C1 N2 C9 126.00(9) C2 C1 N2 131.64(10) C2 C1 C6 121.90(10) N2 C1 C6 106.45(9) C1 C2 C3 117.07(11) C1 C2 H2 120.7(8) C3 C2 H2 122.3(8) C4 C3 C2 121.20(11) C4 C3 H3 120.5(9) C2 C3 H3 118.3(9) C3 C4 C5 121.63(11) C3 C4 H4 119.6(9) C5 C4 H4 118.8(9) C6 C5 C4 117.35(11) C6 C5 H5 120.9(8) C4 C5 H5 121.7(8) C5 C6 N1 132.12(10) C5 C6 C1 120.83(11) N1 C6 C1 107.04(9) O1 C7 N1 127.43(10) O1 C7 N2 126.43(10) N1 C7 N2 106.14(9) N1 C8 H8A 112.7(12) N1 C8 H8B 106.7(11) H8A C8 H8B 111.1(16) N1 C8 H8C 111.9(9) H8A C8 H8C 108.5(15) H8B C8 H8C 105.7(13) N2 C9 C10 112.38(9) N2 C9 H9A 106.5(8) C10 C9 H9A 109.8(8) N2 C9 H9B 109.9(8) C10 C9 H9B 108.2(8) H9A C9 H9B 110.1(11) C11 C10 C9 177.63(12) C10 C11 H11 176.1(9) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance O1 C7 1.2281(13) N1 C7 1.3735(14) N1 C6 1.3874(15) N1 C8 1.4526(14) N2 C7 1.3807(14) N2 C1 1.3910(13) N2 C9 1.4545(14) C1 C2 1.3805(15) C1 C6 1.4011(14) C2 C3 1.3937(17) C2 H2 0.991(15) C3 C4 1.3883(19) C3 H3 1.005(15) C4 C5 1.3915(19) C4 H4 0.989(16) C5 C6 1.3839(16) C5 H5 0.967(15) C8 H8A 0.97(2) C8 H8B 0.99(2) C8 H8C 1.004(16) C9 C10 1.4689(16) C9 H9A 0.988(14) C9 H9B 0.978(15) C10 C11 1.1885(17) C11 H11 1.009(16) loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_2 _geom_contact_publ_flag O1 H9A 2.491(14) . yes O1 H3 2.566(15) 1_565 yes O1 H8B 2.516(19) . yes O1 H9B 2.346(14) 2_556 yes O1 H11 2.181(15) 2_656 yes C2 C10 3.3889(16) . yes C3 C8 3.5335(17) 3_666 yes C4 C8 3.4947(17) 3_566 yes C4 C7 3.5437(16) 3_666 yes C5 C8 3.5884(17) 3_566 yes C6 C6 3.5349(14) 3_666 yes C9 O1 3.3198(14) 2_546 yes C11 O1 3.1569(15) 2_646 yes C2 H8A 2.82(2) 3_666 yes C3 H8C 2.859(15) 3_566 yes C3 H8A 2.92(2) 3_666 yes C4 H8C 2.810(15) 3_566 yes C5 H8C 2.935(15) 3_566 yes C8 H5 2.983(14) . yes C9 H2 2.975(14) . yes C10 H4 2.976(15) 4_666 yes C11 H5 2.865(15) 3_666 yes C11 H4 2.705(15) 4_666 yes 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 C3 H3 O1 1_545 1.005(15) 2.566(15) 3.4885(15) 152.6(11) yes C8 H8C Cg1 3_566 1.004(16) 2.626(15) 3.5413(13) 151.1(12) yes C9 H9B O1 2_546 0.978(15) 2.347(15) 3.3198(14) 172.9(12) yes C11 H11 O1 2_646 1.010(15) 2.181(15) 3.1569(15) 162.1(12) 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 C7 N2 C1 C2 178.91(11) C9 N2 C1 C2 4.89(17) C7 N2 C1 C6 -0.69(11) C9 N2 C1 C6 -174.72(9) N2 C1 C2 C3 -179.33(10) C6 C1 C2 C3 0.23(15) C1 C2 C3 C4 0.37(16) C2 C3 C4 C5 -0.54(18) C3 C4 C5 C6 0.08(17) C4 C5 C6 N1 179.20(11) C4 C5 C6 C1 0.52(15) C7 N1 C6 C5 -178.10(11) C8 N1 C6 C5 1.27(18) C7 N1 C6 C1 0.72(11) C8 N1 C6 C1 -179.91(9) C2 C1 C6 C5 -0.69(15) N2 C1 C6 C5 178.96(9) C2 C1 C6 N1 -179.67(9) N2 C1 C6 N1 -0.02(11) C6 N1 C7 O1 179.51(10) C8 N1 C7 O1 0.13(17) C6 N1 C7 N2 -1.13(11) C8 N1 C7 N2 179.49(9) C1 N2 C7 O1 -179.51(10) C9 N2 C7 O1 -5.31(16) C1 N2 C7 N1 1.12(11) C9 N2 C7 N1 175.32(9) C7 N2 C9 C10 -111.11(11) C1 N2 C9 C10 62.16(13) _cod_database_fobs_code 2243209