#------------------------------------------------------------------------------ #$Date: 2026-09-03 22:22:13 +0100 (Thu, 03 Sep 2026) $ #$Revision: 306857 $ #$URL: svn://www.crystallography.net/cod/cif/1/57/74/1577482.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_1577482 loop_ _publ_author_name 'Zamisa, Sizwe J.' 'Adeleke, Adesola A.' 'Omondi, Bernard' 'Olatunji, Olatunde S.' _publ_section_title ; (E)-N-(4-Bromophenyl)-1-(quinolin-2-yl)methanimine ; _journal_coeditor_code BT4206 _journal_issue 9 _journal_name_full IUCrData _journal_paper_doi 10.1107/S2414314626008953 _journal_volume 11 _journal_year 2026 _chemical_formula_iupac 'C16 H11 Br N2' _chemical_formula_moiety 'C16 H11 Br N2' _chemical_formula_sum 'C16 H11 Br N2' _chemical_formula_weight 311.18 _chemical_name_systematic ; (E)-N-(4-Bromophenyl)-1-(quinolin-2-yl)methanimine ; _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2ybc' _space_group_name_H-M_alt 'P 1 21/c 1' _atom_sites_solution_hydrogens geom _audit_creation_method ; Olex2 1.5 (compiled 2026.08.02 svn.rf6abe8ff for OlexSys, GUI svn.r7630) ; _cell_angle_alpha 90 _cell_angle_beta 91.6540(10) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 15.3817(4) _cell_length_b 13.9338(4) _cell_length_c 6.0050(2) _cell_measurement_reflns_used 9977 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 68.12 _cell_measurement_theta_min 2.87 _cell_volume 1286.49(7) _computing_cell_refinement ; SAINT (Bruker, 2009) ; _computing_data_collection ; APEX2 (Bruker, 2009) ; _computing_data_reduction ; SAINT (Bruker, 2009) ; _computing_molecular_graphics ; Olex2 1.5 (Dolomanov et al., 2009) ; _computing_publication_material ; Olex2 1.5 (Dolomanov et al., 2009) ; _computing_structure_refinement ; SHELXL2019/3 (Sheldrick, 2015b) ; _computing_structure_solution ; SHELXT2018/2 (Sheldrick, 2015a) ; _diffrn_ambient_temperature 100.00 _diffrn_detector 'Bruker APEX2 area detector' _diffrn_detector_area_resol_mean 7.9 _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 1.000 _diffrn_measurement_device 'three-circle diffractometer' _diffrn_measurement_device_type 'Bruker APEXII CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_monochromator 'mirror optics' _diffrn_radiation_probe x-ray _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54178 _diffrn_reflns_av_R_equivalents 0.0402 _diffrn_reflns_av_unetI/netI 0.0235 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_l_max 7 _diffrn_reflns_limit_l_min -6 _diffrn_reflns_number 19912 _diffrn_reflns_theta_full 67.679 _diffrn_reflns_theta_max 68.118 _diffrn_reflns_theta_min 2.874 _diffrn_source 'microfocus sealed X-ray tube' _exptl_absorpt_coefficient_mu 4.226 _exptl_absorpt_correction_T_max 0.7531 _exptl_absorpt_correction_T_min 0.5450 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; (SADABS; Krause et al., 2015) wR2(int) was 0.1018 before and 0.0553 after correction. The ratio of minimum to maximum transmission is 0.7237. The \l/2 correction factor is 0.0015. ; _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.607 _exptl_crystal_density_method 'not measured' _exptl_crystal_description Plate _exptl_crystal_F_000 624 _exptl_crystal_size_max 0.42 _exptl_crystal_size_mid 0.33 _exptl_crystal_size_min 0.045 _refine_diff_density_max 0.219 _refine_diff_density_min -0.454 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.054 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 172 _refine_ls_number_reflns 2346 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.054 _refine_ls_R_factor_all 0.0244 _refine_ls_R_factor_gt 0.0232 _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^)+(0.0377P)^2^+0.4867P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0609 _refine_ls_wR_factor_ref 0.0621 _reflns_number_gt 2224 _reflns_number_total 2346 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file bt4206.cif _cod_data_source_block I _cod_database_code 1577482 _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 0.270 _shelx_estimated_absorpt_t_max 0.833 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -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 Br Br1 0.03190(2) 0.63813(2) 1.15570(3) 0.02712(9) Uani d 1 . . N N1 0.59463(8) 0.58283(8) 0.7717(2) 0.0175(3) Uani d 1 . . N N2 0.37000(9) 0.61932(9) 0.6575(2) 0.0185(3) Uani d 1 . . C C13 0.21335(10) 0.66459(10) 1.1058(3) 0.0187(3) Uani d 1 . . H H13 0.211684 0.692263 1.250160 0.022 Uiso calc 1 . . C C7 0.60856(10) 0.65857(10) 0.3381(3) 0.0194(3) Uani d 1 . . H H7 0.612642 0.682644 0.190800 0.023 Uiso calc 1 . . C C5 0.68526(11) 0.64033(9) 0.4694(3) 0.0176(3) Uani d 1 . . C C8 0.52919(11) 0.64130(9) 0.4251(3) 0.0197(3) Uani d 1 . . H H8 0.477397 0.653464 0.339721 0.024 Uiso calc 1 . . C C4 0.76976(11) 0.66208(11) 0.3979(3) 0.0204(3) Uani d 1 . . H H4 0.777239 0.689339 0.254716 0.024 Uiso calc 1 . . C C1 0.74967(10) 0.58019(10) 0.8203(3) 0.0187(3) Uani d 1 . . H H1 0.743555 0.551406 0.962403 0.022 Uiso calc 1 . . C C6 0.67467(10) 0.60071(10) 0.6855(2) 0.0167(3) Uani d 1 . . C C14 0.13806(11) 0.62969(10) 1.0021(3) 0.0187(3) Uani d 1 . . C C10 0.44132(10) 0.59306(10) 0.7552(2) 0.0187(3) Uani d 1 . . H H10 0.440070 0.565713 0.900039 0.022 Uiso calc 1 . . C C11 0.29350(10) 0.61891(10) 0.7815(3) 0.0173(3) Uani d 1 . . C C9 0.52518(9) 0.60476(11) 0.6458(2) 0.0172(3) Uani d 1 . . C C12 0.29111(10) 0.65845(10) 0.9953(3) 0.0183(3) Uani d 1 . . H H12 0.343228 0.681321 1.065495 0.022 Uiso calc 1 . . C C16 0.21614(10) 0.58570(10) 0.6789(2) 0.0186(3) Uani d 1 . . H H16 0.217073 0.560089 0.532372 0.022 Uiso calc 1 . . C C15 0.13827(10) 0.58990(10) 0.7894(3) 0.0199(3) Uani d 1 . . H H15 0.086093 0.566078 0.721322 0.024 Uiso calc 1 . . C C3 0.84113(11) 0.64401(10) 0.5343(3) 0.0217(3) Uani d 1 . . H H3 0.897616 0.659973 0.486127 0.026 Uiso calc 1 . . C C2 0.83087(10) 0.60168(11) 0.7465(3) 0.0212(3) Uani d 1 . . H H2 0.880681 0.588095 0.838352 0.025 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 Br1 0.01970(13) 0.03373(14) 0.02817(13) -0.00120(6) 0.00494(8) -0.00493(6) N1 0.0213(6) 0.0120(6) 0.0193(6) 0.0004(5) 0.0011(5) 0.0001(5) N2 0.0214(7) 0.0127(5) 0.0214(6) -0.0001(5) 0.0009(5) -0.0005(5) C13 0.0238(8) 0.0124(6) 0.0196(7) 0.0003(6) -0.0003(6) -0.0003(6) C7 0.0270(8) 0.0133(6) 0.0180(7) 0.0010(6) 0.0005(6) 0.0003(6) C5 0.0239(8) 0.0103(7) 0.0187(8) -0.0004(5) 0.0019(6) -0.0023(5) C8 0.0229(8) 0.0147(7) 0.0212(8) 0.0002(5) -0.0024(6) 0.0000(5) C4 0.0268(8) 0.0136(6) 0.0211(8) -0.0023(6) 0.0053(6) -0.0021(6) C1 0.0233(8) 0.0126(6) 0.0203(7) 0.0007(5) -0.0001(6) -0.0008(5) C6 0.0202(7) 0.0101(6) 0.0198(7) -0.0003(5) 0.0020(6) -0.0017(5) C14 0.0184(8) 0.0154(7) 0.0224(8) 0.0017(5) 0.0037(6) 0.0013(6) C10 0.0224(8) 0.0130(7) 0.0207(7) 0.0002(5) 0.0011(6) 0.0004(6) C11 0.0208(8) 0.0107(6) 0.0204(7) 0.0018(5) 0.0002(6) 0.0028(6) C9 0.0199(8) 0.0109(7) 0.0208(8) -0.0001(5) 0.0001(6) -0.0012(5) C12 0.0207(8) 0.0123(6) 0.0218(8) -0.0005(6) -0.0032(6) -0.0003(6) C16 0.0239(8) 0.0130(6) 0.0188(7) 0.0006(5) -0.0007(6) -0.0008(5) C15 0.0200(8) 0.0166(7) 0.0231(8) -0.0019(6) -0.0027(6) -0.0002(6) C3 0.0227(8) 0.0158(7) 0.0268(8) -0.0027(5) 0.0047(7) -0.0042(6) C2 0.0200(8) 0.0162(7) 0.0271(8) 0.0010(6) -0.0022(6) -0.0041(6) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 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' Br Br -0.6763 1.2805 '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' loop_ _diffrn_refln_index_h _diffrn_refln_index_k _diffrn_refln_index_l 0 0 1 0 0 -1 0 0 2 0 0 -2 0 0 2 0 0 3 0 0 3 0 0 3 0 0 3 0 0 4 0 0 4 0 0 5 0 0 5 0 0 5 0 0 5 0 0 5 0 0 5 0 0 5 0 0 5 0 0 6 0 0 6 0 0 6 0 0 6 0 0 6 0 0 6 0 0 6 0 0 7 0 0 7 0 0 7 0 0 7 0 0 7 0 1 0 0 -1 0 0 -1 0 0 1 1 0 -1 -1 0 -1 -1 0 1 2 0 1 2 0 1 2 0 -1 -2 0 -1 2 0 -1 2 0 1 3 0 1 3 0 1 3 0 -1 3 0 -1 3 0 -1 3 0 -1 3 0 1 4 0 1 4 0 -1 4 0 1 5 0 1 5 0 1 5 0 1 5 0 1 5 0 1 5 0 1 5 0 1 5 0 1 5 0 -1 5 0 -1 5 0 -1 5 0 -1 5 0 -1 5 0 -1 5 0 -1 5 0 1 6 0 1 6 0 1 6 0 1 6 0 1 6 0 1 6 0 1 6 0 -1 6 0 -1 6 0 -1 6 0 -1 6 0 -1 6 0 -1 6 0 -1 6 0 1 7 0 1 7 0 1 7 0 1 7 0 1 7 0 1 7 0 -1 7 0 -1 7 0 -1 7 0 -1 7 0 -1 7 0 2 0 0 -2 0 0 -2 0 0 2 1 0 -2 -1 0 -2 -1 0 2 2 0 2 2 0 2 2 0 -2 -2 0 -2 2 0 -2 2 0 2 3 0 2 3 0 2 3 0 -2 3 0 -2 3 0 -2 3 0 2 4 0 2 4 0 2 4 0 -2 4 0 -2 4 0 2 5 0 2 5 0 2 5 0 2 5 0 2 5 0 2 5 0 2 5 0 2 5 0 -2 5 0 -2 5 0 -2 5 0 -2 5 0 -2 5 0 -2 5 0 -2 5 0 2 6 0 2 6 0 2 6 0 2 6 0 2 6 0 2 6 0 2 6 0 2 6 0 -2 6 0 -2 6 0 -2 6 0 -2 6 0 -2 6 0 -2 6 0 -2 6 0 2 7 0 2 7 0 2 7 0 2 7 0 2 7 0 -2 7 0 -2 7 0 -2 7 0 -2 7 0 3 0 0 3 0 0 -3 0 0 -3 0 0 -3 0 0 3 1 0 3 1 0 3 1 0 -3 1 0 -3 -1 0 -3 1 0 3 2 0 3 2 0 -3 2 0 -3 -2 0 -3 2 0 3 3 0 3 3 0 3 3 0 -3 3 0 -3 3 0 -3 3 0 3 4 0 3 4 0 3 4 0 -3 4 0 -3 4 0 -3 4 0 -3 4 0 3 5 0 3 5 0 3 5 0 3 5 0 3 5 0 3 5 0 3 5 0 3 5 0 -3 5 0 -3 5 0 -3 5 0 -3 5 0 -3 5 0 -3 5 0 -3 5 0 3 6 0 3 6 0 3 6 0 3 6 0 3 6 0 3 6 0 3 6 0 3 6 0 -3 6 0 -3 6 0 -3 6 0 -3 6 0 -3 6 0 -3 6 0 3 7 0 3 7 0 3 7 0 3 7 0 -3 7 0 -3 7 0 -3 7 0 4 0 0 -4 0 0 -4 0 0 -4 0 0 -4 0 0 4 1 0 4 1 0 4 1 0 -4 -1 0 -4 -1 0 -4 1 0 4 2 0 4 2 0 -4 -2 0 -4 2 0 -4 2 0 4 3 0 4 3 0 4 3 0 -4 3 0 -4 3 0 4 4 0 4 4 0 4 4 0 -4 -4 0 -4 4 0 -4 4 0 -4 4 0 -4 4 0 4 5 0 4 5 0 4 5 0 4 5 0 4 5 0 4 5 0 -4 5 0 -4 5 0 -4 5 0 -4 5 0 -4 5 0 -4 5 0 4 6 0 4 6 0 4 6 0 4 6 0 4 6 0 4 6 0 4 6 0 -4 6 0 -4 6 0 -4 6 0 -4 6 0 -4 6 0 4 7 0 4 7 0 -4 7 0 -4 7 0 5 0 0 5 0 0 -5 0 0 -5 0 0 -5 0 0 -5 0 0 5 1 0 5 1 0 5 1 0 -5 1 0 -5 -1 0 -5 -1 0 5 2 0 5 2 0 5 2 0 -5 2 0 -5 -2 0 -5 2 0 5 3 0 5 3 0 5 3 0 -5 3 0 -5 3 0 5 4 0 5 4 0 5 4 0 5 4 0 5 4 0 -5 4 0 -5 4 0 -5 4 0 -5 -4 0 -5 4 0 -5 4 0 5 5 0 5 5 0 5 5 0 5 5 0 5 5 0 -5 5 0 -5 5 0 -5 5 0 -5 5 0 -5 5 0 5 6 0 5 6 0 5 6 0 5 6 0 5 6 0 -5 6 0 -5 6 0 -5 6 0 6 0 0 6 0 0 -6 0 0 -6 0 0 6 -1 0 6 1 0 6 1 0 -6 -1 0 -6 1 0 -6 -1 0 6 2 0 6 2 0 -6 -2 0 -6 2 0 -6 -2 0 6 3 0 6 3 0 -6 3 0 -6 3 0 -6 -3 0 6 4 0 6 4 0 6 4 0 6 4 0 -6 4 0 -6 4 0 -6 4 0 -6 -4 0 6 5 0 6 5 0 6 5 0 6 5 0 6 5 0 -6 5 0 -6 5 0 -6 5 0 -6 -5 0 6 6 0 6 6 0 6 6 0 -6 6 0 -6 6 0 -6 6 0 7 0 0 7 0 0 -7 0 0 7 1 0 7 -1 0 7 1 0 -7 -1 0 -7 -1 0 -7 1 0 7 2 0 7 -2 0 7 2 0 -7 2 0 -7 -2 0 -7 -2 0 7 3 0 7 3 0 7 3 0 -7 -3 0 -7 -3 0 7 4 0 7 4 0 7 4 0 7 4 0 -7 -4 0 7 5 0 7 5 0 7 5 0 7 5 0 -7 5 0 -7 -5 0 7 6 0 7 6 0 7 6 0 -7 6 0 8 0 0 8 0 0 -8 0 0 8 1 0 8 1 0 8 -1 0 8 -1 0 -8 -1 0 -8 -1 0 -8 1 0 8 2 0 -8 2 0 -8 2 0 -8 -2 0 -8 -2 0 8 3 0 8 3 0 8 3 0 8 3 0 8 3 0 -8 -3 0 -8 -3 0 8 4 0 8 4 0 8 4 0 -8 -4 0 8 5 0 8 5 0 8 5 0 8 5 0 -8 -5 0 8 6 0 8 6 0 8 6 0 -8 -6 0 9 0 0 -9 0 0 -9 0 0 9 -1 0 9 1 0 -9 1 0 -9 -1 0 -9 -1 0 -9 -1 0 9 2 0 9 -2 0 -9 2 0 -9 -2 0 -9 -2 0 -9 -2 0 -9 2 0 -9 2 0 9 3 0 9 3 0 9 3 0 9 3 0 -9 -3 0 -9 -3 0 -9 3 0 9 4 0 9 4 0 -9 -4 0 9 5 0 9 5 0 -9 -5 0 -9 -5 0 9 6 0 9 6 0 -9 -6 0 -9 -6 0 10 0 0 -10 0 0 -10 0 0 -10 0 0 10 1 0 10 -1 0 -10 -1 0 -10 -1 0 -10 -1 0 -10 1 0 -10 1 0 -10 1 0 -10 1 0 -10 -1 0 -10 -1 0 10 2 0 10 2 0 10 -2 0 10 2 0 -10 -2 0 -10 2 0 -10 -2 0 -10 2 0 -10 -2 0 -10 -2 0 -10 2 0 -10 -2 0 -10 2 0 10 3 0 10 3 0 10 3 0 10 3 0 -10 -3 0 -10 3 0 -10 -3 0 -10 -3 0 10 4 0 10 4 0 -10 -4 0 -10 -4 0 10 5 0 10 5 0 -10 -5 0 -10 -5 0 -10 -5 0 11 0 0 -11 0 0 -11 0 0 -11 0 0 -11 0 0 -11 0 0 -11 0 0 11 1 0 11 -1 0 -11 1 0 -11 1 0 -11 -1 0 -11 1 0 -11 -1 0 -11 -1 0 -11 1 0 -11 -1 0 -11 -1 0 -11 1 0 -11 -1 0 -11 -1 0 11 2 0 11 -2 0 11 2 0 11 2 0 -11 2 0 -11 -2 0 -11 -2 0 -11 2 0 -11 -2 0 -11 -2 0 -11 2 0 -11 2 0 11 3 0 11 3 0 11 3 0 -11 -3 0 -11 3 0 -11 -3 0 -11 -3 0 11 4 0 -11 -4 0 -11 -4 0 -11 -4 0 11 5 0 -11 -5 0 -11 -5 0 -11 -5 0 12 0 0 -12 0 0 -12 0 0 -12 0 0 -12 0 0 -12 0 0 12 1 0 12 -1 0 12 1 0 -12 -1 0 -12 1 0 -12 1 0 -12 -1 0 -12 -1 0 -12 1 0 -12 -1 0 -12 1 0 -12 -1 0 -12 -1 0 -12 1 0 -12 -1 0 12 -2 0 12 2 0 12 2 0 12 2 0 -12 -2 0 -12 -2 0 -12 -2 0 -12 2 0 -12 2 0 -12 -2 0 -12 2 0 -12 2 0 12 3 0 12 3 0 12 3 0 -12 -3 0 -12 -3 0 -12 3 0 -12 -3 0 12 4 0 -12 -4 0 -12 -4 0 -12 -4 0 12 5 0 -12 -5 0 -12 -5 0 13 0 0 -13 0 0 -13 0 0 -13 0 0 -13 0 0 -13 0 0 -13 0 0 13 1 0 -13 -1 0 -13 1 0 -13 -1 0 -13 -1 0 -13 1 0 -13 1 0 -13 -1 0 -13 -1 0 -13 1 0 -13 1 0 -13 -1 0 13 2 0 13 2 0 -13 -2 0 -13 -2 0 -13 2 0 -13 2 0 -13 -2 0 -13 2 0 -13 -2 0 13 3 0 13 3 0 13 3 0 -13 -3 0 -13 -3 0 -13 3 0 -13 -3 0 13 4 0 -13 -4 0 -13 -4 0 -13 -4 0 14 0 0 -14 0 0 -14 0 0 -14 0 0 -14 0 0 -14 0 0 -14 0 0 14 1 0 14 1 0 -14 1 0 -14 -1 0 -14 1 0 -14 -1 0 -14 1 0 -14 -1 0 -14 -1 0 -14 -1 0 -14 1 0 -14 1 0 14 2 0 14 2 0 14 2 0 -14 -2 0 -14 2 0 -14 2 0 -14 -2 0 -14 -2 0 -14 -2 0 14 3 0 14 3 0 14 3 0 -14 -3 0 -14 3 0 -14 -3 0 -14 -3 0 15 0 0 -15 0 0 -15 0 0 -15 0 0 -15 0 0 -15 0 0 15 1 0 15 1 0 -15 1 0 -15 1 0 -15 1 0 -15 -1 0 -15 1 0 -15 -1 0 -15 -1 0 -15 1 0 -15 -1 0 15 2 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-16 -4 2 -16 -4 2 16 -4 -2 -16 -4 2 -16 4 1 -16 4 1 -16 4 1 16 4 -1 -16 -4 1 16 -4 -1 -16 -4 1 -16 -4 1 -16 4 0 16 4 0 -16 4 0 -16 4 0 -16 -4 0 -16 -4 0 16 -4 0 16 4 1 16 4 1 -16 4 -1 -16 4 -1 -16 -4 -1 16 -4 1 16 -4 1 -16 4 -2 16 4 2 -16 4 -2 16 4 2 -16 -4 -2 16 -4 2 16 -4 2 -16 -4 -3 -16 5 3 16 5 -3 -16 -5 3 16 -5 -3 -16 5 2 -16 5 2 -16 5 2 16 -5 -2 -16 -5 2 -16 -5 2 16 5 -1 -16 5 1 -16 5 1 -16 5 1 -16 -5 1 -16 -5 1 -16 5 0 16 5 0 -16 5 0 -16 5 0 -16 -5 0 -16 -5 0 16 -5 0 16 5 1 -16 5 -1 -16 5 -1 16 5 1 16 -5 1 16 -5 1 -16 -5 -1 16 5 2 -16 5 -2 -16 5 -2 -16 -5 -2 16 -5 2 16 -5 2 -16 6 2 -16 6 2 -16 -6 2 16 -6 -2 -16 6 1 16 6 -1 -16 6 1 -16 -6 1 -16 -6 1 16 6 0 -16 6 0 -16 6 0 -16 6 0 -16 -6 0 -16 -6 0 16 -6 0 -16 6 -1 16 6 1 -16 6 -1 -16 6 -1 16 6 1 16 -6 1 16 -6 1 -16 -6 -1 -16 6 -2 16 6 2 16 -6 2 -16 -6 -2 -16 7 2 -16 -7 2 16 -7 -2 -16 7 1 -16 7 1 -16 -7 1 -16 7 0 -16 7 0 16 7 0 -16 -7 0 16 -7 0 -16 7 -1 -16 7 -1 16 7 1 -16 -7 -1 -16 8 1 -16 -8 1 -16 8 0 -16 -8 0 -17 0 3 17 0 -3 -17 0 2 -17 0 2 -17 0 2 17 0 -2 -17 0 1 -17 0 1 17 0 -1 -17 0 1 -17 0 0 17 0 0 -17 0 0 -17 0 0 17 0 1 -17 0 -1 -17 0 -1 17 0 1 -17 0 -1 17 0 2 -17 0 -2 17 1 -3 17 -1 -3 17 1 -2 -17 1 2 -17 1 2 -17 1 2 -17 -1 2 -17 -1 2 17 -1 -2 -17 -1 2 -17 -1 2 -17 1 1 -17 1 1 -17 1 1 17 1 -1 -17 -1 1 -17 -1 1 17 -1 -1 -17 -1 1 -17 -1 1 17 1 0 -17 1 0 -17 1 0 -17 1 0 17 -1 0 -17 -1 0 -17 -1 0 -17 -1 0 -17 -1 0 -17 1 -1 -17 1 -1 17 1 1 17 1 1 -17 -1 -1 -17 -1 -1 -17 -1 -1 17 -1 1 17 -1 1 17 1 2 -17 1 -2 -17 -1 -2 17 -1 2 -17 -1 -2 -17 -1 -2 -17 2 2 -17 2 2 -17 2 2 17 2 -2 17 -2 -2 -17 -2 2 -17 -2 2 -17 -2 2 17 2 -1 -17 2 1 -17 2 1 -17 2 1 -17 -2 1 -17 -2 1 -17 -2 1 -17 -2 1 17 -2 -1 17 2 0 -17 2 0 -17 2 0 -17 2 0 -17 -2 0 17 -2 0 -17 -2 0 -17 -2 0 -17 -2 0 -17 2 -1 17 2 1 -17 2 -1 17 2 1 -17 -2 -1 -17 -2 -1 17 -2 1 17 -2 1 -17 2 -2 17 2 2 17 -2 2 -17 -2 -2 -17 -2 -2 -17 3 2 -17 3 2 -17 -3 2 17 -3 -2 -17 -3 2 -17 -3 2 -17 3 1 17 3 -1 -17 3 1 -17 3 1 -17 -3 1 -17 -3 1 17 -3 -1 -17 -3 1 -17 3 0 -17 3 0 17 3 0 -17 3 0 -17 -3 0 -17 -3 0 17 -3 0 -17 -3 0 17 3 1 -17 3 -1 17 3 1 -17 3 -1 -17 -3 -1 17 -3 1 -17 -3 -1 17 -3 1 -17 3 -2 17 3 2 -17 -3 -2 17 -3 2 -17 4 2 -17 4 2 -17 -4 2 -17 -4 2 17 -4 -2 17 4 -1 -17 4 1 -17 4 1 -17 4 1 -17 -4 1 -17 -4 1 -17 4 0 17 4 0 -17 4 0 -17 4 0 17 -4 0 -17 -4 0 -17 -4 0 17 4 1 -17 4 -1 -17 4 -1 17 4 1 -17 -4 -1 17 -4 1 -17 -4 -1 -17 -4 -2 -17 5 2 -17 -5 2 -17 5 1 -17 5 1 -17 5 1 -17 -5 1 -17 -5 1 -17 5 0 -17 5 0 17 5 0 -17 5 0 -17 -5 0 -17 -5 0 -17 5 -1 -17 5 -1 -17 5 -1 -17 -5 -1 -17 -5 -1 -17 6 1 -17 6 1 -17 -6 1 -17 6 0 -17 6 0 -17 -6 0 -17 6 -1 -17 6 -1 -17 -6 -1 -18 0 1 -18 0 1 -18 0 1 -18 0 0 -18 0 0 -18 0 0 -18 0 -1 -18 0 -1 -18 0 -1 -18 1 1 -18 1 1 -18 1 1 -18 -1 1 -18 -1 1 -18 -1 1 -18 1 0 -18 1 0 -18 1 0 -18 -1 0 -18 -1 0 -18 -1 0 -18 -1 0 -18 1 -1 -18 1 -1 -18 1 -1 -18 -1 -1 -18 -1 -1 -18 2 1 -18 2 1 -18 2 1 -18 -2 1 -18 -2 1 -18 2 0 -18 2 0 -18 2 0 -18 -2 0 -18 -2 0 -18 -2 0 -18 2 -1 -18 2 -1 -18 2 -1 -18 -2 -1 -18 -2 -1 -18 3 1 -18 3 1 -18 -3 1 -18 -3 1 -18 3 0 -18 3 0 -18 -3 0 -18 -3 0 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 N1 C6 . . 117.37(13) ? C10 N2 C11 . . 118.23(13) ? C14 C13 H13 . . 120.5 ? C14 C13 C12 . . 118.95(14) ? C12 C13 H13 . . 120.5 ? C5 C7 H7 . . 120.2 ? C8 C7 H7 . . 120.2 ? C8 C7 C5 . . 119.59(14) ? C7 C5 C6 . . 117.34(15) ? C4 C5 C7 . . 123.26(15) ? C4 C5 C6 . . 119.37(15) ? C7 C8 H8 . . 120.5 ? C7 C8 C9 . . 118.90(14) ? C9 C8 H8 . . 120.5 ? C5 C4 H4 . . 119.8 ? C3 C4 C5 . . 120.37(15) ? C3 C4 H4 . . 119.8 ? C6 C1 H1 . . 119.8 ? C2 C1 H1 . . 119.8 ? C2 C1 C6 . . 120.33(14) ? N1 C6 C5 . . 122.81(14) ? N1 C6 C1 . . 118.13(13) ? C1 C6 C5 . . 119.05(14) ? C13 C14 Br1 . . 118.56(12) ? C13 C14 C15 . . 121.83(15) ? C15 C14 Br1 . . 119.61(12) ? N2 C10 H10 . . 119.6 ? N2 C10 C9 . . 120.83(14) ? C9 C10 H10 . . 119.6 ? C12 C11 N2 . . 121.82(14) ? C12 C11 C16 . . 119.25(15) ? C16 C11 N2 . . 118.67(14) ? N1 C9 C8 . . 123.88(14) ? N1 C9 C10 . . 114.92(13) ? C8 C9 C10 . . 121.14(13) ? C13 C12 C11 . . 120.61(14) ? C13 C12 H12 . . 119.7 ? C11 C12 H12 . . 119.7 ? C11 C16 H16 . . 119.7 ? C15 C16 C11 . . 120.62(14) ? C15 C16 H16 . . 119.7 ? C14 C15 H15 . . 120.6 ? C16 C15 C14 . . 118.72(14) ? C16 C15 H15 . . 120.6 ? C4 C3 H3 . . 119.8 ? C4 C3 C2 . . 120.30(16) ? C2 C3 H3 . . 119.8 ? C1 C2 C3 . . 120.52(15) ? C1 C2 H2 . . 119.7 ? C3 C2 H2 . . 119.7 ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Br1 C14 . 1.9021(16) ? N1 C6 . 1.372(2) ? N1 C9 . 1.3264(19) ? N2 C10 . 1.282(2) ? N2 C11 . 1.411(2) ? C13 H13 . 0.9500 ? C13 C14 . 1.387(2) ? C13 C12 . 1.387(2) ? C7 H7 . 0.9500 ? C7 C5 . 1.423(2) ? C7 C8 . 1.363(2) ? C5 C4 . 1.413(2) ? C5 C6 . 1.423(2) ? C8 H8 . 0.9500 ? C8 C9 . 1.423(2) ? C4 H4 . 0.9500 ? C4 C3 . 1.374(2) ? C1 H1 . 0.9500 ? C1 C6 . 1.419(2) ? C1 C2 . 1.370(2) ? C14 C15 . 1.392(2) ? C10 H10 . 0.9500 ? C10 C9 . 1.474(2) ? C11 C12 . 1.399(2) ? C11 C16 . 1.403(2) ? C12 H12 . 0.9500 ? C16 H16 . 0.9500 ? C16 C15 . 1.387(2) ? C15 H15 . 0.9500 ? C3 H3 . 0.9500 ? C3 C2 . 1.417(2) ? C2 H2 . 0.9500 ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag C1 H1 Cg3 3_667 0.95 2.67 3.3703(16) 131 yes C4 H4 Cg2 4_564 0.95 2.79 3.4808(17) 130 yes C7 H7 Cg1 4_564 0.95 2.85 3.5026(16) 127 yes C13 H13 Cg3 4_565 0.95 2.69 3.4042(16) 132 yes C16 H16 Cg2 3_666 0.95 2.70 3.3932(15) 131 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 Br1 C14 C15 C16 . . . . 179.06(11) ? N2 C10 C9 N1 . . . . 174.27(14) ? N2 C10 C9 C8 . . . . -2.9(2) ? N2 C11 C12 C13 . . . . 174.38(13) ? N2 C11 C16 C15 . . . . -175.74(13) ? C13 C14 C15 C16 . . . . -0.3(2) ? C7 C5 C4 C3 . . . . 178.98(13) ? C7 C5 C6 N1 . . . . -2.1(2) ? C7 C5 C6 C1 . . . . 179.09(13) ? C7 C8 C9 N1 . . . . -2.5(2) ? C7 C8 C9 C10 . . . . 174.41(13) ? C5 C7 C8 C9 . . . . -0.3(2) ? C5 C4 C3 C2 . . . . 1.2(2) ? C8 C7 C5 C4 . . . . -175.72(14) ? C8 C7 C5 C6 . . . . 2.5(2) ? C4 C5 C6 N1 . . . . 176.16(13) ? C4 C5 C6 C1 . . . . -2.7(2) ? C4 C3 C2 C1 . . . . -1.4(2) ? C6 N1 C9 C8 . . . . 2.9(2) ? C6 N1 C9 C10 . . . . -174.18(12) ? C6 C5 C4 C3 . . . . 0.8(2) ? C6 C1 C2 C3 . . . . -0.4(2) ? C14 C13 C12 C11 . . . . 0.9(2) ? C10 N2 C11 C12 . . . . 46.8(2) ? C10 N2 C11 C16 . . . . -139.02(14) ? C11 N2 C10 C9 . . . . -171.29(13) ? C11 C16 C15 C14 . . . . 1.4(2) ? C9 N1 C6 C5 . . . . -0.6(2) ? C9 N1 C6 C1 . . . . 178.28(13) ? C12 C13 C14 Br1 . . . . 179.79(11) ? C12 C13 C14 C15 . . . . -0.8(2) ? C12 C11 C16 C15 . . . . -1.4(2) ? C16 C11 C12 C13 . . . . 0.3(2) ? C2 C1 C6 N1 . . . . -176.41(13) ? C2 C1 C6 C5 . . . . 2.5(2) ?