#------------------------------------------------------------------------------ #$Date: 2023-08-24 04:43:32 +0300 (Thu, 24 Aug 2023) $ #$Revision: 285854 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/02/28/2022841.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_2022841 loop_ _publ_author_name 'Flores, Maritza J.' 'Mai, Brandon' 'Tanski, Joseph M.' _publ_section_title ; Spectroscopic, crystallographic, and Hirshfeld surface characterization of nine-membered-ring-containing 9-methoxy-3,4,5,6-tetrahydro-1H-benzo[b]azonine-2,7-dione and its parent tetrahydrocarbazole ; _journal_coeditor_code DX2054 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E Crystallographic Communications' _journal_paper_doi 10.1107/S2056989023007259 _journal_volume 79 _journal_year 2023 _chemical_formula_iupac 'C13 H15 N O' _chemical_formula_moiety 'C13 H15 N O' _chemical_formula_sum 'C13 H15 N O' _chemical_formula_weight 201.26 _chemical_name_systematic ; 6-Methoxy-1,2,3,4-tetrahydrocarbazole ; _space_group_crystal_system monoclinic _space_group_IT_number 15 _space_group_name_Hall '-C 2yc' _space_group_name_H-M_alt 'C 1 2/c 1' _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary dual _atom_sites_solution_secondary difmap _cell_angle_alpha 90 _cell_angle_beta 100.757(2) _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 20.513(2) _cell_length_b 5.6374(6) _cell_length_c 18.783(2) _cell_measurement_reflns_used 7271 _cell_measurement_temperature 125.(2) _cell_measurement_theta_max 30.5219 _cell_measurement_theta_min 2.2073 _cell_volume 2133.9(4) _computing_cell_refinement ; SAINT (Bruker, 2013) ; _computing_data_collection ; APEX2 (Bruker, 2013) ; _computing_data_reduction ; SAINT (Bruker, 2013) ; _computing_molecular_graphics ; SHELXTL2014 (Sheldrick, 2008) ; _computing_publication_material ; SHELXTL2014 (Sheldrick, 2008), OLEX2 (Dolomanov et al., 2009), and Mercury (Macrae et al., 2020) ; _computing_structure_refinement ; SHELXL2017 (Sheldrick, 2015b) ; _computing_structure_solution ; SHELXT2018 (Sheldrick, 2015a) ; _diffrn_ambient_temperature 125.(2) _diffrn_detector_area_resol_mean 8.3333 _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.999 _diffrn_measurement_device 'three-circle diffractometer' _diffrn_measurement_device_type 'Bruker APEXII CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0303 _diffrn_reflns_av_unetI/netI 0.0195 _diffrn_reflns_limit_h_max 29 _diffrn_reflns_limit_h_min -29 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_k_min -8 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_number 24248 _diffrn_reflns_theta_full 25.24 _diffrn_reflns_theta_max 30.53 _diffrn_reflns_theta_min 2.02 _diffrn_source 'sealed X-ray tube' _diffrn_source_current 30.0 _diffrn_source_power 1.50 _diffrn_source_voltage 50 _exptl_absorpt_coefficient_mu 0.079 _exptl_absorpt_correction_T_max 0.99 _exptl_absorpt_correction_T_min 0.93 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; (SADABS; Bruker, 2013) ; _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 1.253 _exptl_crystal_density_method 'not measured' _exptl_crystal_description block _exptl_crystal_F_000 864 _exptl_crystal_size_max 0.210 _exptl_crystal_size_mid 0.100 _exptl_crystal_size_min 0.100 _refine_diff_density_max 0.418 _refine_diff_density_min -0.178 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.032 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 140 _refine_ls_number_reflns 3249 _refine_ls_number_restraints 1 _refine_ls_restrained_S_all 1.031 _refine_ls_R_factor_all 0.0540 _refine_ls_R_factor_gt 0.0415 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0616P)^2^+1.0160P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1082 _refine_ls_wR_factor_ref 0.1166 _reflns_number_gt 2619 _reflns_number_total 3249 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file dx2054sup1.cif _cod_data_source_block II 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16 -4 -9 4.70 2.20 -16 -4 9 8.40 2.50 16 4 -9 6.50 2.30 -16 4 9 9.90 2.30 16 4 -9 9.60 2.70 -14 -4 9 21.70 3.10 -14 -4 9 15.50 3.70 -14 -4 9 22.50 2.80 14 -4 -9 17.10 2.40 14 -4 -9 17.70 2.10 14 -4 -9 17.20 2.60 14 4 -9 17.70 2.60 -14 4 9 17.00 2.50 14 4 -9 17.30 2.90 -12 -4 9 28.60 3.20 -12 -4 9 24.20 2.50 12 -4 -9 24.20 2.80 -12 -4 9 22.60 2.60 12 -4 -9 23.40 2.80 12 -4 -9 23.40 2.30 12 4 -9 28.90 3.30 -12 4 9 26.40 2.80 12 4 -9 25.70 2.80 -12 4 9 26.40 2.80 10 -4 -9 69.09 3.10 -10 -4 9 71.19 3.50 -10 -4 9 74.79 3.60 10 -4 -9 69.89 3.80 -10 -4 9 72.39 4.30 -10 4 9 71.79 3.70 10 4 -9 71.59 4.20 10 4 -9 72.59 3.80 -10 4 9 68.19 3.50 8 -4 -9 4.60 1.20 -8 -4 9 3.50 1.60 8 -4 -9 3.50 1.60 8 -4 -9 6.40 1.50 -8 -4 9 3.00 1.80 -8 -4 9 5.80 1.70 -8 4 9 8.20 1.50 -8 4 9 6.00 1.60 8 4 -9 4.70 1.90 8 4 -9 4.40 1.60 -6 -4 9 41.80 3.40 6 -4 -9 42.30 2.70 6 -4 -9 37.90 2.30 6 -4 -9 41.60 3.00 -6 -4 9 36.70 2.60 -6 -4 9 40.10 2.90 -6 4 9 41.90 2.50 6 4 -9 41.30 3.40 6 4 -9 43.80 2.80 -6 4 9 34.50 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18 4 9 51.79 4.00 -18 4 -9 40.60 4.30 -18 4 -9 44.20 4.70 20 -4 9 32.50 3.80 20 -4 9 24.90 3.70 -20 -4 -9 29.60 4.10 -20 -4 -9 32.30 4.20 -20 4 -9 27.50 4.30 -20 4 -9 27.00 3.90 20 4 9 33.80 4.10 21 -5 -9 18.10 2.90 21 -5 -9 13.20 3.10 -21 -5 9 16.10 3.80 21 -5 -9 19.10 3.40 -21 -5 9 18.80 4.20 -21 5 9 16.10 3.40 21 5 -9 17.00 3.80 21 5 -9 12.60 3.30 19 -5 -9 -2.90 2.00 -19 -5 9 -0.40 3.00 -19 -5 9 1.30 2.80 19 -5 -9 -0.70 1.80 19 -5 -9 3.00 2.10 19 5 -9 -0.70 2.50 19 5 -9 0.90 2.80 -19 5 9 1.40 2.10 17 -5 -9 1.00 1.90 -17 -5 9 2.30 2.60 17 -5 -9 0.40 2.00 -17 -5 9 2.00 2.80 17 -5 -9 0.60 1.70 -17 5 9 0.00 1.90 17 5 -9 -0.90 2.50 17 5 -9 0.20 2.20 15 -5 -9 9.50 2.50 15 -5 -9 8.20 2.00 -15 -5 9 11.80 3.00 15 -5 -9 8.60 2.30 -15 -5 9 13.10 2.90 -15 5 9 8.90 2.30 15 5 -9 4.90 2.40 -15 5 9 7.90 2.20 15 5 -9 7.10 2.80 -13 -5 9 0.10 1.90 13 -5 -9 3.50 1.50 13 -5 -9 4.40 2.20 -13 -5 9 -0.80 2.30 13 5 -9 3.90 2.50 -13 5 9 1.40 1.70 13 5 -9 3.60 2.00 -13 5 9 3.60 1.80 -11 -5 9 1.70 1.90 11 -5 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34.70 4.60 0 -4 -22 1.60 2.70 0 -4 22 1.50 3.10 0 -4 22 -1.40 2.60 0 4 -22 1.90 3.10 0 4 22 -2.60 2.20 0 4 -22 -3.00 2.80 2 -4 22 2.00 3.40 -2 -4 -22 2.00 3.70 2 -4 22 0.50 3.00 -2 4 -22 2.10 3.10 2 4 22 -1.70 3.00 -2 4 -22 7.40 3.40 -18 0 23 -1.40 2.70 18 0 -23 -0.90 2.60 -16 0 23 1.80 2.60 16 0 -23 -1.40 2.40 -14 0 23 1.30 2.60 14 0 -23 3.50 2.80 -12 0 23 -1.30 2.40 12 0 -23 -0.90 2.40 10 0 -23 1.00 2.50 -10 0 23 -2.60 2.00 8 0 -23 3.30 2.80 -8 0 23 -2.00 1.90 6 0 -23 1.30 2.40 -6 0 23 0.30 2.20 4 0 -23 2.80 2.70 -4 0 23 -0.70 2.00 -2 0 23 -2.50 1.60 2 0 -23 2.80 2.80 -2 0 23 0.10 2.00 0 0 23 0.20 2.00 0 0 -23 0.20 2.50 0 0 23 1.50 1.90 2 0 23 1.40 2.00 -2 0 -23 2.20 2.60 2 0 23 -1.20 1.90 -4 0 -23 -3.00 2.30 4 0 23 -4.80 1.80 -6 0 -23 3.70 2.80 6 0 23 1.50 2.30 8 0 23 -2.30 2.40 -8 0 -23 0.60 2.70 10 0 23 2.40 3.30 -10 0 -23 -1.10 2.80 19 -1 -23 18.00 3.30 19 1 -23 19.10 3.90 17 -1 -23 7.40 2.70 -17 -1 23 14.70 3.70 17 1 -23 6.20 3.50 -17 1 23 14.30 3.60 -15 -1 23 1.20 2.50 15 -1 -23 -1.70 2.30 15 1 -23 -0.90 2.90 -15 1 23 -0.50 2.60 -13 -1 23 4.60 2.80 13 -1 -23 -2.90 2.10 -13 1 23 4.20 2.60 13 1 -23 2.90 3.00 -11 -1 23 -0.20 2.30 11 -1 -23 -3.40 2.00 11 1 -23 -1.40 2.50 -11 1 23 -2.40 2.20 -9 -1 23 27.70 3.80 9 -1 -23 23.90 4.00 9 1 -23 19.30 3.80 -9 1 23 21.20 3.40 -7 -1 23 -1.80 2.00 7 -1 -23 1.70 2.40 -7 1 23 -3.50 2.80 -7 1 23 -0.10 2.00 7 1 -23 2.30 2.90 5 -1 -23 19.50 3.50 -5 -1 23 17.00 3.30 5 1 -23 12.70 3.40 -5 1 23 22.20 3.20 -5 1 23 22.00 2.90 3 -1 -23 0.80 2.40 -3 -1 23 1.60 2.20 -3 1 23 -1.20 1.90 -3 1 23 -1.20 1.80 3 1 -23 -0.70 2.60 -1 -1 23 83.29 5.20 1 -1 -23 85.19 5.80 -1 1 23 87.19 5.10 -1 1 23 90.69 5.20 1 1 -23 76.79 5.80 1 -1 23 -1.10 2.00 -1 -1 -23 1.40 2.50 -1 1 -23 3.70 2.80 1 1 23 0.90 2.10 -3 -1 -23 -0.40 2.60 3 -1 23 -1.60 2.00 3 -1 23 -0.20 1.90 -3 1 -23 2.40 2.80 3 1 23 0.50 2.00 5 -1 23 0.80 2.20 -5 -1 -23 -2.10 2.50 5 -1 23 2.00 2.10 -5 1 -23 0.40 2.60 5 1 23 1.20 2.30 -7 -1 -23 10.80 3.60 7 -1 23 8.80 2.90 -7 1 -23 14.70 3.60 7 1 23 14.60 3.30 -9 -1 -23 0.30 2.80 9 -1 23 4.30 2.70 9 1 23 3.30 2.90 -9 1 -23 -1.30 2.70 -9 1 -23 -0.60 2.80 16 -2 -23 2.30 2.30 -16 -2 23 6.00 3.10 16 2 -23 0.10 3.10 -16 2 23 1.30 2.70 14 -2 -23 -2.90 2.00 14 -2 -23 -1.50 2.00 -14 -2 23 -1.90 2.60 14 2 -23 -2.70 2.80 -14 2 23 4.10 2.70 12 -2 -23 17.40 3.30 -12 -2 23 23.80 4.00 12 -2 -23 19.20 3.00 12 2 -23 25.10 4.30 -12 2 23 17.20 3.50 -10 -2 23 6.70 2.80 10 -2 -23 4.60 2.60 -10 2 23 2.30 2.00 10 2 -23 3.30 3.30 -10 2 23 5.50 2.50 -8 -2 23 11.60 3.10 8 -2 -23 19.50 3.40 8 2 -23 9.50 3.50 -8 2 23 13.90 2.70 -8 2 23 13.70 2.90 6 -2 -23 0.50 2.30 -6 -2 23 0.00 2.50 6 2 -23 0.70 2.90 -6 2 23 -0.60 2.00 -6 2 23 0.60 1.90 -4 -2 23 15.70 3.20 4 -2 -23 17.50 3.40 4 2 -23 16.60 3.60 -4 2 23 17.40 3.10 -2 -2 23 3.70 2.60 2 -2 -23 4.30 2.80 2 2 -23 3.80 2.60 2 2 -23 6.10 3.10 -2 2 23 4.80 2.30 0 -2 23 8.60 3.00 0 -2 -23 19.40 3.70 0 2 -23 13.20 3.10 0 2 23 22.10 3.30 0 2 -23 15.10 3.70 -2 -2 -23 34.90 4.70 2 -2 23 31.20 4.00 2 2 23 36.90 4.10 -2 2 -23 34.90 4.00 -2 2 -23 35.60 4.60 -4 -2 -23 14.80 3.80 4 -2 23 8.00 2.70 -4 2 -23 3.50 2.80 4 2 23 18.20 3.40 -4 2 -23 17.10 3.60 -6 -2 -23 7.20 3.30 6 -2 23 7.00 2.80 -6 2 -23 8.10 3.40 -6 2 -23 4.00 3.10 6 2 23 10.60 3.00 8 -2 23 13.00 3.20 8 -2 23 8.30 3.00 -8 -2 -23 15.70 4.20 -8 2 -23 9.60 3.40 13 -3 -23 38.70 4.20 -13 -3 23 46.10 5.00 -13 3 23 41.20 4.10 -13 3 23 44.20 4.80 13 3 -23 40.60 5.40 11 -3 -23 1.10 2.40 11 -3 -23 1.60 2.30 -11 -3 23 5.10 2.90 11 3 -23 8.60 3.80 -11 3 23 3.70 2.50 -11 3 23 2.10 2.20 9 -3 -23 0.30 2.40 9 -3 -23 -0.40 2.00 -9 -3 23 5.50 2.80 -9 -3 23 4.20 3.10 -9 3 23 3.70 2.20 9 3 -23 0.50 2.80 9 3 -23 2.00 3.30 7 -3 -23 5.00 2.90 -7 -3 23 4.50 2.80 -7 -3 23 3.10 3.00 7 3 -23 -1.10 3.10 -7 3 23 0.70 2.10 7 3 -23 -0.20 2.50 -5 -3 23 16.60 3.70 5 -3 -23 15.00 3.50 -5 -3 23 8.80 3.20 5 3 -23 7.20 3.40 5 3 -23 10.10 3.00 -5 3 23 15.30 3.00 -3 -3 23 2.00 2.80 -3 -3 23 0.40 2.90 3 -3 -23 2.10 2.80 -3 3 23 -0.60 2.20 3 3 -23 -3.50 2.50 3 3 -23 0.30 2.90 1 -3 -23 1.00 2.80 -1 -3 23 -0.60 2.90 -1 -3 23 -0.30 2.50 1 3 -23 -0.60 2.70 -1 3 23 -3.60 2.20 1 3 -23 4.90 3.40 -1 -3 -23 21.30 3.90 1 -3 23 18.10 3.60 1 -3 23 22.10 4.00 -1 3 -23 24.40 3.70 -1 3 -23 17.90 3.80 1 3 23 26.60 3.80 3 -3 23 5.70 3.40 3 -3 23 7.10 3.00 -3 -3 -23 7.00 3.40 3 3 23 10.70 3.00 -3 3 -23 4.30 2.90 -3 3 -23 5.30 3.30 5 -3 23 2.80 2.70 5 -3 23 6.10 3.30 -5 3 -23 2.70 3.30 -5 3 -23 4.30 3.10 8 -4 -23 44.60 5.00 8 -4 -23 28.10 3.80 -8 -4 23 38.40 4.70 -8 4 23 42.20 4.70 8 4 -23 30.20 4.30 -6 -4 23 4.00 3.40 6 -4 -23 14.20 3.70 6 -4 -23 14.20 3.00 6 4 -23 17.30 6.90 6 4 -23 15.70 3.70 -6 4 23 11.60 3.20 4 -4 -23 25.20 4.40 -4 -4 23 17.50 3.90 4 4 -23 19.00 4.10 4 4 -23 21.10 4.50 -4 4 23 21.50 3.90 2 -4 -23 6.10 5.30 -2 -4 23 4.90 3.30 2 4 -23 9.50 3.50 2 4 -23 9.00 3.60 -16 0 24 32.00 4.50 16 0 -24 25.80 4.10 -14 0 24 7.90 3.20 14 0 -24 6.90 3.20 -12 0 24 186.48 7.90 12 0 -24 163.08 7.70 -10 0 24 0.20 2.40 10 0 -24 -0.80 2.60 -8 0 24 172.68 7.30 8 0 -24 180.48 7.90 6 0 -24 15.40 3.60 -6 0 24 9.40 2.90 -4 0 24 30.00 3.80 4 0 -24 31.60 4.30 2 0 -24 74.99 6.00 -2 0 24 67.89 4.80 0 0 24 93.09 5.10 0 0 24 97.69 5.40 0 0 -24 79.39 6.00 2 0 24 14.50 2.90 -2 0 -24 12.50 3.20 2 0 24 9.90 3.30 -4 0 -24 3.70 2.80 4 0 24 4.60 2.60 -6 0 -24 2.10 2.90 6 0 24 7.90 3.00 8 0 24 32.60 4.30 17 1 -24 1.80 3.20 15 -1 -24 21.70 3.80 -15 -1 24 18.20 3.70 -15 1 24 28.70 4.30 15 1 -24 24.50 4.30 -13 -1 24 29.80 4.30 13 -1 -24 17.60 3.60 -13 1 24 26.70 4.20 13 1 -24 19.70 4.00 -11 -1 24 32.60 4.30 11 -1 -24 23.90 4.00 -11 1 24 30.60 4.00 11 1 -24 35.30 4.70 -9 -1 24 29.90 4.00 9 -1 -24 23.60 3.90 9 1 -24 30.20 4.50 -9 1 24 33.50 4.10 7 -1 -24 -1.80 2.40 -7 -1 24 1.90 2.50 -7 1 24 -0.20 2.10 7 1 -24 -0.70 2.90 -5 -1 24 11.90 3.10 5 -1 -24 4.60 2.70 -5 1 24 7.40 2.60 5 1 -24 5.90 3.10 -5 1 24 7.90 2.40 -3 -1 24 9.90 3.00 3 -1 -24 11.60 3.30 3 1 -24 12.00 3.70 -3 1 24 12.70 2.80 -3 1 24 14.00 2.80 -1 -1 24 4.50 2.50 1 -1 -24 1.60 2.70 -1 1 24 2.70 2.20 1 1 -24 -4.60 2.60 1 -1 24 0.40 2.30 -1 -1 -24 -2.10 2.50 -1 1 -24 -0.30 2.80 1 1 24 -1.20 1.90 3 -1 24 22.60 3.30 -3 -1 -24 25.00 4.20 -3 1 -24 24.50 4.20 3 1 24 24.60 3.60 -5 -1 -24 0.30 2.90 5 -1 24 -0.10 2.40 5 -1 24 -0.50 2.10 -5 1 -24 0.30 2.80 5 1 24 2.30 2.40 -7 -1 -24 19.90 4.00 7 -1 24 26.90 3.70 7 1 24 23.60 3.70 -7 1 -24 15.70 3.70 -14 -2 24 3.40 3.20 14 -2 -24 5.90 2.80 -14 2 24 3.80 2.80 14 2 -24 -1.10 3.10 -12 -2 24 -1.90 2.50 12 -2 -24 4.00 2.70 12 2 -24 -0.70 3.20 -12 2 24 6.20 2.90 10 -2 -24 7.60 2.90 -10 -2 24 5.50 3.10 10 2 -24 14.70 4.10 -10 2 24 9.40 2.90 -8 -2 24 27.80 4.30 8 -2 -24 22.70 3.80 8 2 -24 23.10 4.30 -8 2 24 22.30 3.30 -8 2 24 23.00 3.50 -6 -2 24 16.00 3.60 6 -2 -24 9.50 3.10 -6 2 24 20.70 3.30 6 2 -24 11.20 3.80 -4 -2 24 1.70 2.80 4 -2 -24 -0.90 2.70 4 2 -24 1.20 2.90 -4 2 24 -4.20 2.00 2 -2 -24 -3.80 2.50 -2 -2 24 1.20 2.50 2 2 -24 -2.70 2.90 -2 2 24 1.90 2.20 0 -2 -24 20.70 4.00 0 -2 24 15.00 3.30 0 2 -24 11.60 3.60 0 2 24 22.40 3.40 -2 -2 -24 -0.20 2.80 2 -2 24 -1.90 2.20 -2 2 -24 -3.80 2.60 2 2 24 0.10 2.40 -2 2 -24 -1.70 2.60 4 -2 24 43.90 4.60 -4 -2 -24 49.10 5.40 -4 2 -24 40.30 4.90 -4 2 -24 41.80 4.40 4 2 24 46.60 4.70 11 -3 -24 -0.70 2.70 11 -3 -24 -0.80 2.50 -11 3 24 2.00 2.30 -11 3 24 -0.90 3.80 -9 -3 24 9.80 3.40 9 -3 -24 13.00 3.40 -9 3 24 22.80 3.40 9 3 -24 20.70 5.00 -7 -3 24 7.60 3.20 7 -3 -24 3.40 2.80 7 3 -24 5.20 3.70 -7 3 24 4.80 2.40 5 -3 -24 56.69 5.70 -5 -3 24 52.49 5.40 -5 -3 24 50.09 5.00 5 3 -24 52.59 5.60 5 3 -24 64.19 5.40 -5 3 24 62.09 4.90 -3 -3 24 7.30 3.30 -3 -3 24 10.90 3.60 3 -3 -24 9.50 3.60 3 3 -24 11.10 3.50 -3 3 24 8.40 2.90 3 3 -24 7.70 3.60 -1 -3 24 14.20 3.70 -1 -3 24 3.80 3.00 1 -3 -24 2.50 3.00 -1 3 24 5.00 2.80 1 3 -24 8.90 3.30 1 3 -24 3.40 3.30 1 -3 24 -0.60 2.90 1 -3 24 1.70 3.30 -1 3 -24 -0.70 3.10 1 3 24 -2.40 2.60 -1 3 -24 2.10 2.80 -14 0 25 0.80 2.80 14 0 -25 1.10 2.90 -12 0 25 2.80 3.00 12 0 -25 -2.60 2.60 10 0 -25 3.90 3.00 -10 0 25 0.30 2.40 8 0 -25 -2.90 2.60 -8 0 25 -0.60 2.40 6 0 -25 -2.10 2.90 -6 0 25 3.60 2.60 -4 0 25 -2.20 2.20 4 0 -25 -0.60 3.00 -2 0 25 1.70 2.20 2 0 -25 -1.40 2.70 0 0 25 1.30 2.20 0 0 -25 2.90 3.00 0 0 25 2.50 3.50 -2 0 -25 -2.00 2.90 2 0 25 3.50 2.40 -4 0 -25 1.90 3.00 4 0 25 2.20 2.30 13 -1 -25 -2.50 2.60 -13 -1 25 -0.90 2.80 13 1 -25 -0.40 3.10 -13 1 25 2.90 2.80 11 -1 -25 10.60 3.40 -11 -1 25 14.60 3.60 11 1 -25 27.20 4.60 -11 1 25 22.50 3.80 -9 -1 25 23.60 4.10 9 -1 -25 19.60 3.80 9 1 -25 15.10 4.00 -9 1 25 25.70 4.00 -7 -1 25 0.50 2.50 7 -1 -25 9.90 3.10 -7 1 25 4.30 2.60 7 1 -25 6.10 3.40 -5 -1 25 31.70 4.30 5 -1 -25 31.10 4.30 5 1 -25 34.50 4.90 -5 1 25 38.00 4.30 3 -1 -25 83.19 6.20 -3 -1 25 80.49 5.60 -3 1 25 76.79 5.10 3 1 -25 75.49 6.40 -1 -1 25 3.50 2.50 1 -1 -25 5.30 3.10 1 1 -25 3.20 3.30 -1 1 25 8.20 2.70 -1 -1 -25 31.00 4.70 1 -1 25 30.30 3.80 1 1 25 25.10 3.60 -1 1 -25 34.20 4.80 -3 -1 -25 1.30 3.00 3 -1 25 1.20 2.50 -3 1 -25 -0.30 2.90 3 1 25 -2.70 2.10 12 -2 -25 -0.30 2.40 -12 2 25 -1.90 2.40 10 -2 -25 -0.60 2.50 -10 -2 25 0.60 3.00 -10 2 25 2.70 2.60 10 2 -25 7.30 4.00 8 -2 -25 6.80 3.10 -8 -2 25 4.10 3.00 -8 2 25 2.60 3.00 -8 2 25 11.90 3.20 8 2 -25 3.40 3.50 -6 -2 25 13.40 3.50 6 -2 -25 11.40 3.50 6 2 -25 14.90 4.10 -6 2 25 11.00 2.80 -4 -2 25 -1.00 2.90 4 -2 -25 -2.90 2.60 -4 2 25 -0.30 2.30 4 2 -25 0.70 3.40 -2 -2 25 1.70 2.70 2 -2 -25 2.00 3.00 2 2 -25 0.90 3.30 -2 2 25 2.10 2.30 0 -2 25 1.40 2.60 0 -2 -25 2.40 3.30 0 2 -25 -7.40 2.70 0 2 25 -1.00 2.50 2 -2 25 32.90 4.30 -2 2 -25 39.30 5.10 2 2 25 34.80 4.20 -12 0 26 17.60 6.10 12 0 -26 4.70 3.80 10 0 -26 47.90 5.40 -10 0 26 65.79 5.50 8 0 -26 3.90 3.20 -8 0 26 0.70 2.60 -6 0 26 104.19 6.30 6 0 -26 98.29 7.00 4 0 -26 122.29 7.50 -4 0 26 117.29 6.40 -2 0 26 131.29 6.60 2 0 -26 142.39 7.70 0 0 -26 1.90 3.80 11 -1 -26 4.60 3.10 -11 1 26 1.20 2.70 -9 -1 26 -3.20 2.60 9 -1 -26 -2.10 2.70 9 1 -26 1.70 4.00 -9 1 26 0.80 2.70 -7 -1 26 8.70 3.30 7 -1 -26 2.40 2.80 -7 1 26 2.40 2.70 7 1 -26 3.60 3.80 -5 -1 26 34.10 4.50 5 -1 -26 27.00 4.50 5 1 -26 22.30 4.70 -5 1 26 32.20 4.10 3 -1 -26 -3.70 2.90 -3 -1 26 2.60 2.70 3 1 -26 -1.30 3.20 -1 -1 26 1.10 2.50 1 1 -26 -4.40 3.20 -1 1 26 -4.30 2.10 -6 2 26 5.30 2.60 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' ; _shelx_hkl_checksum 12757 _shelx_res_file ; TITL BM2725C_a.res in C2/c BM2725C_a.res created by SHELXL-2017/1 at 12:57:36 on 18-Jul-2023 REM Old TITL BM2725C in C2/c REM SHELXT solution in C2/c: R1 0.122, Rweak 0.003, Alpha 0.020 REM 0.563 for 232 systematic absences, Orientation as input REM Formula found by SHELXT: C13 N O CELL 0.71073 20.5131 5.6374 18.7834 90.000 100.757 90.000 ZERR 8.000 0.0023 0.0006 0.0021 0.000 0.002 0.000 LATT 7 SYMM -X, Y, 1/2-Z SFAC C H N O UNIT 104 120 8 8 TEMP -148 SIZE 0.21 0.1 0.1 REM light yellow block L.S. 16 ACTA BOND BOND $H DFIX 0.88 N1 H1 EQIV $1 -x+3/2, y-1/2, -z+3/2 MPLA 6 C7 C8 C9 C10 C11 C12 H1_$1 MPLA 6 C7 C8 C9 C10 C11 C12 N1_$1 MPLA 5 C1 C6 C7 C12 N1 H11A_$1 MPLA 5 C1 C6 C7 C12 N1 C11_$1 RTAB a C7 H1_$1 RTAB b C8 H1_$1 RTAB c C9 H1_$1 RTAB d C10 H1_$1 RTAB e C11 H1_$1 RTAB f C12 H1_$1 RTAB l C1 H11A_$1 RTAB m C6 H11A_$1 RTAB n C7 H11A_$1 RTAB o C12 H11A_$1 RTAB p N1 H11A_$1 HTAB REM No hydrogen bonds found for HTAB generation LIST 4 FMAP 2 PLAN 20 REM EXTI 0.000000 WGHT 0.061600 1.016000 FVAR 0.38102 O1 4 0.878902 0.588562 0.582574 11.00000 0.02241 0.03519 = 0.03775 -0.00300 0.00889 0.00337 N1 3 0.687647 1.063364 0.697356 11.00000 0.02572 0.02047 = 0.02442 -0.00510 0.00532 -0.00185 H1 2 0.688406 1.179821 0.728518 11.00000 -1.20000 C1 1 0.631707 0.934806 0.667956 11.00000 0.02236 0.01989 = 0.02048 0.00130 0.00373 -0.00021 C2 1 0.563778 0.979531 0.683060 11.00000 0.02595 0.02536 = 0.02910 -0.00142 0.00992 0.00117 AFIX 23 H2A 2 0.543971 1.119830 0.655501 11.00000 -1.20000 H2B 2 0.566248 1.011127 0.735341 11.00000 -1.20000 AFIX 0 C3 1 0.520723 0.759003 0.660271 11.00000 0.02321 0.03075 = 0.02795 -0.00105 0.00801 -0.00243 AFIX 23 H3A 2 0.533725 0.631075 0.696225 11.00000 -1.20000 H3B 2 0.473584 0.798258 0.659681 11.00000 -1.20000 AFIX 0 C4 1 0.528468 0.670993 0.585197 11.00000 0.02112 0.03475 = 0.02593 -0.00205 0.00255 -0.00145 AFIX 23 H4A 2 0.516861 0.800874 0.549615 11.00000 -1.20000 H4B 2 0.497181 0.538507 0.570449 11.00000 -1.20000 AFIX 0 C5 1 0.599311 0.586697 0.584047 11.00000 0.02121 0.02550 = 0.02228 -0.00272 0.00242 -0.00250 AFIX 23 H5A 2 0.606042 0.426696 0.605908 11.00000 -1.20000 H5B 2 0.606091 0.576280 0.533321 11.00000 -1.20000 AFIX 0 C6 1 0.648597 0.755797 0.625516 11.00000 0.01994 0.02037 = 0.01737 0.00111 0.00214 -0.00011 C7 1 0.718862 0.769894 0.629038 11.00000 0.02084 0.01868 = 0.01678 0.00160 0.00178 -0.00059 C8 1 0.763633 0.636382 0.596832 11.00000 0.02195 0.02125 = 0.02072 -0.00019 0.00281 0.00075 AFIX 43 H8A 2 0.748780 0.505574 0.566186 11.00000 -1.20000 AFIX 0 C9 1 0.830021 0.701217 0.611110 11.00000 0.02068 0.02476 = 0.02354 0.00420 0.00492 0.00217 C10 1 0.852309 0.894282 0.656909 11.00000 0.02011 0.02667 = 0.02601 0.00586 0.00178 -0.00398 AFIX 43 H10A 2 0.898194 0.932910 0.666406 11.00000 -1.20000 AFIX 0 C11 1 0.808827 1.028924 0.688375 11.00000 0.02558 0.02200 = 0.02325 0.00088 0.00103 -0.00519 AFIX 43 H11A 2 0.824024 1.160428 0.718572 11.00000 -1.20000 AFIX 0 C12 1 0.741891 0.964887 0.674222 11.00000 0.02272 0.01910 = 0.01936 0.00132 0.00250 -0.00098 C13 1 0.858104 0.402230 0.532168 11.00000 0.03071 0.03218 = 0.02824 0.00247 0.00966 0.00815 AFIX 137 H13A 2 0.896092 0.346117 0.512031 11.00000 -1.50000 H13B 2 0.823643 0.461442 0.492906 11.00000 -1.50000 H13C 2 0.840275 0.271001 0.556907 11.00000 -1.50000 AFIX 0 HKLF 4 REM BM2725C_a.res in C2/c REM R1 = 0.0415 for 2619 Fo > 4sig(Fo) and 0.0540 for all 3249 data REM 140 parameters refined using 1 restraints END WGHT 0.0616 1.0160 REM No hydrogen bonds found for HTAB generation REM Highest difference peak 0.418, deepest hole -0.178, 1-sigma level 0.042 Q1 1 0.6816 0.7591 0.6215 11.00000 0.05 0.42 Q2 1 0.7327 0.8576 0.6516 11.00000 0.05 0.36 Q3 1 0.7982 0.6628 0.6067 11.00000 0.05 0.35 Q4 1 0.6404 0.8246 0.6520 11.00000 0.05 0.33 Q5 1 0.5998 0.9565 0.6792 11.00000 0.05 0.31 Q6 1 0.7737 1.0068 0.6741 11.00000 0.05 0.30 Q7 1 0.8373 0.8046 0.6320 11.00000 0.05 0.29 Q8 1 0.6577 0.9929 0.6818 11.00000 0.05 0.29 Q9 1 0.5658 0.6193 0.5868 11.00000 0.05 0.29 Q10 1 0.6221 0.6705 0.6042 11.00000 0.05 0.28 Q11 1 0.5406 0.8754 0.6701 11.00000 0.05 0.27 Q12 1 0.7403 0.7146 0.6085 11.00000 0.05 0.27 Q13 1 0.5306 0.6656 0.6279 11.00000 0.05 0.25 Q14 1 0.8297 0.9197 0.6825 11.00000 0.05 0.25 Q15 1 0.8300 0.9934 0.6618 11.00000 0.05 0.24 Q16 1 0.7173 1.0267 0.6851 11.00000 0.05 0.24 Q17 1 0.8510 0.6450 0.5977 11.00000 0.05 0.19 Q18 1 0.8678 0.5021 0.5522 11.00000 0.05 0.14 Q19 1 0.8395 0.4750 0.4899 11.00000 0.05 0.14 Q20 1 0.9003 0.3443 0.5331 11.00000 0.05 0.13 ; _shelx_res_checksum 38350 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 O O1 0.87890(4) 0.58856(15) 0.58257(5) 0.0314(2) Uani d 1 . . N N1 0.68765(4) 1.06336(16) 0.69736(5) 0.02345(19) Uani d 1 . . H H1 0.6884(6) 1.180(2) 0.7285(7) 0.028 Uiso d 1 . . C C1 0.63171(5) 0.93481(17) 0.66796(5) 0.0209(2) Uani d 1 . . C C2 0.56378(5) 0.97953(19) 0.68306(6) 0.0262(2) Uani d 1 . . H H2A 0.543971 1.11983 0.655501 0.031 Uiso calc 1 . . H H2B 0.566248 1.011127 0.735341 0.031 Uiso calc 1 . . C C3 0.52072(5) 0.7590(2) 0.66027(6) 0.0269(2) Uani d 1 . . H H3A 0.533725 0.631075 0.696225 0.032 Uiso calc 1 . . H H3B 0.473584 0.798258 0.659681 0.032 Uiso calc 1 . . C C4 0.52847(5) 0.6710(2) 0.58520(6) 0.0275(2) Uani d 1 . . H H4A 0.516861 0.800874 0.549615 0.033 Uiso calc 1 . . H H4B 0.497181 0.538507 0.570449 0.033 Uiso calc 1 . . C C5 0.59931(5) 0.58670(19) 0.58405(6) 0.0232(2) Uani d 1 . . H H5A 0.606042 0.426696 0.605908 0.028 Uiso calc 1 . . H H5B 0.606091 0.57628 0.533321 0.028 Uiso calc 1 . . C C6 0.64860(5) 0.75580(17) 0.62552(5) 0.01940(19) Uani d 1 . . C C7 0.71886(5) 0.76989(17) 0.62904(5) 0.01899(19) Uani d 1 . . C C8 0.76363(5) 0.63638(18) 0.59683(5) 0.0215(2) Uani d 1 . . H H8A 0.74878 0.505574 0.566186 0.026 Uiso calc 1 . . C C9 0.83002(5) 0.70122(18) 0.61111(5) 0.0229(2) Uani d 1 . . C C10 0.85231(5) 0.89428(19) 0.65691(6) 0.0246(2) Uani d 1 . . H H10A 0.898194 0.93291 0.666406 0.03 Uiso calc 1 . . C C11 0.80883(5) 1.02892(18) 0.68837(6) 0.0241(2) Uani d 1 . . H H11A 0.824024 1.160428 0.718572 0.029 Uiso calc 1 . . C C12 0.74189(5) 0.96489(17) 0.67422(5) 0.02058(19) Uani d 1 . . C C13 0.85810(6) 0.4022(2) 0.53217(6) 0.0298(2) Uani d 1 . . H H13A 0.896092 0.346117 0.512031 0.045 Uiso calc 1 . . H H13B 0.823643 0.461442 0.492906 0.045 Uiso calc 1 . . H H13C 0.840275 0.271001 0.556907 0.045 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 0.0224(4) 0.0352(4) 0.0378(4) 0.0034(3) 0.0089(3) -0.0030(3) N1 0.0257(4) 0.0205(4) 0.0244(4) -0.0018(3) 0.0053(3) -0.0051(3) C1 0.0224(5) 0.0199(4) 0.0205(4) -0.0002(3) 0.0037(3) 0.0013(3) C2 0.0260(5) 0.0254(5) 0.0291(5) 0.0012(4) 0.0099(4) -0.0014(4) C3 0.0232(5) 0.0307(5) 0.0280(5) -0.0024(4) 0.0080(4) -0.0010(4) C4 0.0211(5) 0.0348(6) 0.0259(5) -0.0015(4) 0.0025(4) -0.0021(4) C5 0.0212(4) 0.0255(5) 0.0223(5) -0.0025(4) 0.0024(4) -0.0027(4) C6 0.0199(4) 0.0204(4) 0.0174(4) -0.0001(3) 0.0021(3) 0.0011(3) C7 0.0208(4) 0.0187(4) 0.0168(4) -0.0006(3) 0.0018(3) 0.0016(3) C8 0.0220(5) 0.0212(4) 0.0207(4) 0.0008(4) 0.0028(3) -0.0002(3) C9 0.0207(5) 0.0248(5) 0.0235(5) 0.0022(4) 0.0049(4) 0.0042(4) C10 0.0201(4) 0.0267(5) 0.0260(5) -0.0040(4) 0.0018(4) 0.0059(4) C11 0.0256(5) 0.0220(5) 0.0233(5) -0.0052(4) 0.0010(4) 0.0009(4) C12 0.0227(4) 0.0191(4) 0.0194(4) -0.0010(3) 0.0025(3) 0.0013(3) C13 0.0307(5) 0.0322(6) 0.0282(5) 0.0082(4) 0.0097(4) 0.0025(4) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 C9 O1 C13 . . 116.68(8) ? C1 N1 C12 . . 108.69(8) ? C1 N1 H1 . . 124.7(9) ? C12 N1 H1 . . 126.4(9) ? C6 C1 N1 . . 109.72(9) ? C6 C1 C2 . . 125.50(9) ? N1 C1 C2 . . 124.73(9) ? C1 C2 C3 . . 108.54(9) ? C1 C2 H2A . . 110.0 ? C3 C2 H2A . . 110.0 ? C1 C2 H2B . . 110.0 ? C3 C2 H2B . . 110.0 ? H2A C2 H2B . . 108.4 ? C4 C3 C2 . . 111.42(9) ? C4 C3 H3A . . 109.3 ? C2 C3 H3A . . 109.3 ? C4 C3 H3B . . 109.3 ? C2 C3 H3B . . 109.3 ? H3A C3 H3B . . 108.0 ? C3 C4 C5 . . 112.03(9) ? C3 C4 H4A . . 109.2 ? C5 C4 H4A . . 109.2 ? C3 C4 H4B . . 109.2 ? C5 C4 H4B . . 109.2 ? H4A C4 H4B . . 107.9 ? C6 C5 C4 . . 110.18(9) ? C6 C5 H5A . . 109.6 ? C4 C5 H5A . . 109.6 ? C6 C5 H5B . . 109.6 ? C4 C5 H5B . . 109.6 ? H5A C5 H5B . . 108.1 ? C1 C6 C7 . . 107.08(8) ? C1 C6 C5 . . 123.50(9) ? C7 C6 C5 . . 129.41(9) ? C8 C7 C12 . . 120.09(9) ? C8 C7 C6 . . 132.97(9) ? C12 C7 C6 . . 106.93(8) ? C9 C8 C7 . . 118.14(9) ? C9 C8 H8A . . 120.9 ? C7 C8 H8A . . 120.9 ? O1 C9 C8 . . 124.27(10) ? O1 C9 C10 . . 114.63(9) ? C8 C9 C10 . . 121.09(9) ? C11 C10 C9 . . 121.49(9) ? C11 C10 H10A . . 119.3 ? C9 C10 H10A . . 119.3 ? C10 C11 C12 . . 117.76(10) ? C10 C11 H11A . . 121.1 ? C12 C11 H11A . . 121.1 ? N1 C12 C11 . . 131.00(10) ? N1 C12 C7 . . 107.57(9) ? C11 C12 C7 . . 121.42(9) ? O1 C13 H13A . . 109.5 ? O1 C13 H13B . . 109.5 ? H13A C13 H13B . . 109.5 ? O1 C13 H13C . . 109.5 ? H13A C13 H13C . . 109.5 ? H13B C13 H13C . . 109.5 ? 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 C9 . 1.3772(12) ? O1 C13 . 1.4251(15) ? N1 C1 . 1.3822(13) ? N1 C12 . 1.3841(13) ? N1 H1 . 0.878(12) ? C1 C6 . 1.3700(14) ? C1 C2 . 1.4944(14) ? C2 C3 . 1.5387(15) ? C2 H2A . 0.99 ? C2 H2B . 0.99 ? C3 C4 . 1.5309(15) ? C3 H3A . 0.99 ? C3 H3B . 0.99 ? C4 C5 . 1.5329(15) ? C4 H4A . 0.99 ? C4 H4B . 0.99 ? C5 C6 . 1.4979(14) ? C5 H5A . 0.99 ? C5 H5B . 0.99 ? C6 C7 . 1.4327(13) ? C7 C8 . 1.4083(13) ? C7 C12 . 1.4150(13) ? C8 C9 . 1.3870(14) ? C8 H8A . 0.95 ? C9 C10 . 1.4096(15) ? C10 C11 . 1.3848(15) ? C10 H10A . 0.95 ? C11 C12 . 1.3964(14) ? C11 H11A . 0.95 ? C13 H13A . 0.98 ? C13 H13B . 0.98 ? C13 H13C . 0.98 ? 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 H1 Cg1 4_656 0.878(12) 2.409(12) 3.2645(11) 150 y C11 H11A Cg2 4_656 0.95 2.6083 3.5018(12) 146 y 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 C12 N1 C1 C6 . . . . -0.59(11) ? C12 N1 C1 C2 . . . . 177.03(9) ? C6 C1 C2 C3 . . . . 14.48(14) ? N1 C1 C2 C3 . . . . -162.77(10) ? C1 C2 C3 C4 . . . . -46.60(12) ? C2 C3 C4 C5 . . . . 63.94(12) ? C3 C4 C5 C6 . . . . -42.77(12) ? N1 C1 C6 C7 . . . . 0.80(11) ? C2 C1 C6 C7 . . . . -176.80(9) ? N1 C1 C6 C5 . . . . -178.39(9) ? C2 C1 C6 C5 . . . . 4.01(16) ? C4 C5 C6 C1 . . . . 10.21(14) ? C4 C5 C6 C7 . . . . -168.79(10) ? C1 C6 C7 C8 . . . . -179.49(10) ? C5 C6 C7 C8 . . . . -0.36(18) ? C1 C6 C7 C12 . . . . -0.71(11) ? C5 C6 C7 C12 . . . . 178.41(9) ? C12 C7 C8 C9 . . . . 0.33(14) ? C6 C7 C8 C9 . . . . 178.98(10) ? C13 O1 C9 C8 . . . . 3.57(15) ? C13 O1 C9 C10 . . . . -175.98(9) ? C7 C8 C9 O1 . . . . -179.13(9) ? C7 C8 C9 C10 . . . . 0.40(15) ? O1 C9 C10 C11 . . . . 178.46(9) ? C8 C9 C10 C11 . . . . -1.11(16) ? C9 C10 C11 C12 . . . . 1.03(15) ? C1 N1 C12 C11 . . . . 179.80(10) ? C1 N1 C12 C7 . . . . 0.13(11) ? C10 C11 C12 N1 . . . . -179.93(10) ? C10 C11 C12 C7 . . . . -0.29(15) ? C8 C7 C12 N1 . . . . 179.32(9) ? C6 C7 C12 N1 . . . . 0.36(11) ? C8 C7 C12 C11 . . . . -0.39(15) ? C6 C7 C12 C11 . . . . -179.36(9) ? _cod_database_fobs_code 2022841