#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/77/2227772.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2227772
loop_
_publ_author_name
'Li, Xiao-Fang'
_publ_section_title
;
 4-Bromo-N-[4-(diethylamino)benzylidene]aniline
;
_journal_coeditor_code           LH5115
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2417
_journal_paper_doi               10.1107/S1600536810033726
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C17 H19 Br N2'
_chemical_formula_moiety         'C17 H19 Br N2'
_chemical_formula_sum            'C17 H19 Br N2'
_chemical_formula_weight         331.25
_chemical_name_systematic
;
4-Bromo-N-[4-(diethylamino)benzylidene]aniline
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                112.936(2)
_cell_angle_beta                 92.9860(10)
_cell_angle_gamma                104.3050(10)
_cell_formula_units_Z            4
_cell_length_a                   10.1863(11)
_cell_length_b                   12.3527(13)
_cell_length_c                   14.3400(15)
_cell_measurement_reflns_used    2343
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      22.309
_cell_measurement_theta_min      2.589
_cell_volume                     1587.8(3)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_av_sigmaI/netI    0.0771
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8347
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.56
_exptl_absorpt_coefficient_mu    2.581
_exptl_absorpt_correction_T_max  0.4404
_exptl_absorpt_correction_T_min  0.3896
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.38
_refine_diff_density_max         0.446
_refine_diff_density_min         -0.548
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     365
_refine_ls_number_reflns         5530
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.1114
_refine_ls_R_factor_gt           0.0479
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0460P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1034
_refine_ls_wR_factor_ref         0.1149
_reflns_number_gt                2795
_reflns_number_total             5530
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            lh5115.cif
_cod_data_source_block           I
_cod_database_code               2227772
_cod_database_fobs_code          2227772
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br Br1 0.63511(6) 0.55016(5) 0.91153(4) 0.0924(2) Uani d . 1 . .
Br Br2 0.66046(6) 0.09334(5) 0.95086(4) 0.0763(2) Uani d . 1 . .
N N1 0.3683(4) 0.6583(3) 0.5818(3) 0.0545(10) Uani d . 1 . .
N N2 -0.0254(4) 0.6568(3) 0.2131(3) 0.0618(10) Uani d . 1 . .
N N3 0.3916(4) 0.1413(3) 0.5863(3) 0.0548(10) Uani d . 1 . .
N N4 0.0089(4) 0.2236(3) 0.2607(3) 0.0546(10) Uani d . 1 . .
C C1 0.2611(5) 0.5804(4) 0.5184(3) 0.0527(12) Uani d . 1 . .
H H1 0.2260 0.5062 0.5235 0.063 Uiso calc R 1 . .
C C2 0.1917(5) 0.6014(4) 0.4395(3) 0.0473(11) Uani d . 1 . .
C C3 0.0608(5) 0.5270(4) 0.3888(3) 0.0519(11) Uani d . 1 . .
H H3 0.0204 0.4622 0.4055 0.062 Uiso calc R 1 . .
C C4 -0.0118(4) 0.5440(4) 0.3156(3) 0.0521(11) Uani d . 1 . .
H H4 -0.1001 0.4924 0.2849 0.062 Uiso calc R 1 . .
C C5 0.0457(5) 0.6385(4) 0.2864(3) 0.0497(11) Uani d . 1 . .
C C6 0.1787(5) 0.7138(4) 0.3369(3) 0.0568(12) Uani d . 1 . .
H H6 0.2206 0.7771 0.3189 0.068 Uiso calc R 1 . .
C C7 0.2474(5) 0.6970(4) 0.4109(3) 0.0570(12) Uani d . 1 . .
H H7 0.3342 0.7505 0.4437 0.068 Uiso calc R 1 . .
C C8 -0.1677(5) 0.5849(4) 0.1678(3) 0.0656(14) Uani d . 1 . .
H H8A -0.2121 0.6319 0.1430 0.079 Uiso calc R 1 . .
H H8B -0.2156 0.5705 0.2205 0.079 Uiso calc R 1 . .
C C9 -0.1800(6) 0.4626(5) 0.0798(4) 0.0963(18) Uani d . 1 . .
H H9A -0.1391 0.4763 0.0251 0.144 Uiso calc R 1 . .
H H9B -0.2753 0.4171 0.0554 0.144 Uiso calc R 1 . .
H H9C -0.1335 0.4167 0.1033 0.144 Uiso calc R 1 . .
C C10 0.0409(5) 0.7398(4) 0.1669(3) 0.0661(13) Uani d . 1 . .
H H10A 0.0001 0.7054 0.0951 0.079 Uiso calc R 1 . .
H H10B 0.1376 0.7448 0.1702 0.079 Uiso calc R 1 . .
C C11 0.0271(6) 0.8664(4) 0.2190(4) 0.0936(18) Uani d . 1 . .
H H11A -0.0683 0.8619 0.2198 0.140 Uiso calc R 1 . .
H H11B 0.0650 0.9143 0.1825 0.140 Uiso calc R 1 . .
H H11C 0.0757 0.9045 0.2883 0.140 Uiso calc R 1 . .
C C12 0.4256(4) 0.6269(4) 0.6563(3) 0.0465(11) Uani d . 1 . .
C C13 0.4527(4) 0.5157(4) 0.6331(3) 0.0558(12) Uani d . 1 . .
H H13 0.4283 0.4558 0.5659 0.067 Uiso calc R 1 . .
C C14 0.5154(5) 0.4918(4) 0.7080(3) 0.0608(13) Uani d . 1 . .
H H14 0.5339 0.4170 0.6915 0.073 Uiso calc R 1 . .
C C15 0.5501(4) 0.5810(4) 0.8077(3) 0.0557(12) Uani d . 1 . .
C C16 0.5253(4) 0.6932(4) 0.8328(3) 0.0565(12) Uani d . 1 . .
H H16 0.5484 0.7521 0.9003 0.068 Uiso calc R 1 . .
C C17 0.4664(4) 0.7169(4) 0.7578(3) 0.0533(12) Uani d . 1 . .
H H17 0.4533 0.7936 0.7741 0.064 Uiso calc R 1 . .
C C18 0.2677(5) 0.1487(4) 0.5796(3) 0.0580(12) Uani d . 1 . .
H H18 0.2170 0.1400 0.6296 0.070 Uiso calc R 1 . .
C C19 0.2032(5) 0.1699(4) 0.4987(3) 0.0500(11) Uani d . 1 . .
C C20 0.0633(5) 0.1592(4) 0.4867(3) 0.0579(12) Uani d . 1 . .
H H20 0.0122 0.1399 0.5329 0.070 Uiso calc R 1 . .
C C21 -0.0015(5) 0.1758(4) 0.4104(3) 0.0572(12) Uani d . 1 . .
H H21 -0.0952 0.1675 0.4055 0.069 Uiso calc R 1 . .
C C22 0.0708(4) 0.2051(4) 0.3388(3) 0.0484(11) Uani d . 1 . .
C C23 0.2142(4) 0.2194(4) 0.3527(3) 0.0501(11) Uani d . 1 . .
H H23 0.2670 0.2413 0.3083 0.060 Uiso calc R 1 . .
C C24 0.2755(4) 0.2016(4) 0.4297(3) 0.0508(11) Uani d . 1 . .
H H24 0.3694 0.2111 0.4363 0.061 Uiso calc R 1 . .
C C25 -0.1419(4) 0.1959(4) 0.2406(3) 0.0645(13) Uani d . 1 . .
H H25A -0.1652 0.2360 0.1986 0.077 Uiso calc R 1 . .
H H25B -0.1738 0.2303 0.3054 0.077 Uiso calc R 1 . .
C C26 -0.2177(5) 0.0589(4) 0.1868(4) 0.0831(16) Uani d . 1 . .
H H26A -0.1875 0.0241 0.1222 0.125 Uiso calc R 1 . .
H H26B -0.3147 0.0477 0.1752 0.125 Uiso calc R 1 . .
H H26C -0.1984 0.0189 0.2291 0.125 Uiso calc R 1 . .
C C27 0.0858(5) 0.2632(4) 0.1898(3) 0.0614(13) Uani d . 1 . .
H H27A 0.1768 0.3158 0.2263 0.074 Uiso calc R 1 . .
H H27B 0.0396 0.3115 0.1683 0.074 Uiso calc R 1 . .
C C28 0.1001(6) 0.1581(5) 0.0958(4) 0.0974(18) Uani d . 1 . .
H H28A 0.1378 0.1053 0.1163 0.146 Uiso calc R 1 . .
H H28B 0.1602 0.1899 0.0571 0.146 Uiso calc R 1 . .
H H28C 0.0115 0.1123 0.0540 0.146 Uiso calc R 1 . .
C C29 0.4486(4) 0.1290(4) 0.6724(3) 0.0477(11) Uani d . 1 . .
C C30 0.5184(4) 0.0424(4) 0.6583(3) 0.0576(12) Uani d . 1 . .
H H30 0.5236 -0.0093 0.5919 0.069 Uiso calc R 1 . .
C C31 0.5808(4) 0.0306(4) 0.7406(3) 0.0550(12) Uani d . 1 . .
H H31 0.6247 -0.0298 0.7299 0.066 Uiso calc R 1 . .
C C32 0.5762(4) 0.1106(4) 0.8388(3) 0.0515(11) Uani d . 1 . .
C C33 0.5105(5) 0.1977(4) 0.8546(3) 0.0561(12) Uani d . 1 . .
H H33 0.5086 0.2511 0.9212 0.067 Uiso calc R 1 . .
C C34 0.4466(5) 0.2079(4) 0.7729(3) 0.0565(12) Uani d . 1 . .
H H34 0.4016 0.2678 0.7846 0.068 Uiso calc R 1 . .
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'
Br Br -0.2901 2.4595 '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
C1 N1 C12 . . 118.0(4) ?
C5 N2 C8 . . 121.6(4) ?
C5 N2 C10 . . 122.2(4) ?
C8 N2 C10 . . 115.9(3) ?
C18 N3 C29 . . 119.3(4) ?
C22 N4 C27 . . 123.0(4) ?
C22 N4 C25 . . 120.2(4) ?
C27 N4 C25 . . 116.7(3) ?
N1 C1 C2 . . 123.6(4) ?
N1 C1 H1 . . 118.2 ?
C2 C1 H1 . . 118.2 ?
C3 C2 C7 . . 115.8(4) ?
C3 C2 C1 . . 120.5(4) ?
C7 C2 C1 . . 123.7(4) ?
C4 C3 C2 . . 123.4(4) ?
C4 C3 H3 . . 118.3 ?
C2 C3 H3 . . 118.3 ?
C3 C4 C5 . . 120.3(4) ?
C3 C4 H4 . . 119.8 ?
C5 C4 H4 . . 119.8 ?
N2 C5 C4 . . 121.1(4) ?
N2 C5 C6 . . 122.2(4) ?
C4 C5 C6 . . 116.6(4) ?
C7 C6 C5 . . 122.0(4) ?
C7 C6 H6 . . 119.0 ?
C5 C6 H6 . . 119.0 ?
C6 C7 C2 . . 121.8(4) ?
C6 C7 H7 . . 119.1 ?
C2 C7 H7 . . 119.1 ?
N2 C8 C9 . . 112.8(4) ?
N2 C8 H8A . . 109.0 ?
C9 C8 H8A . . 109.0 ?
N2 C8 H8B . . 109.0 ?
C9 C8 H8B . . 109.0 ?
H8A C8 H8B . . 107.8 ?
C8 C9 H9A . . 109.5 ?
C8 C9 H9B . . 109.5 ?
H9A C9 H9B . . 109.5 ?
C8 C9 H9C . . 109.5 ?
H9A C9 H9C . . 109.5 ?
H9B C9 H9C . . 109.5 ?
N2 C10 C11 . . 113.0(4) ?
N2 C10 H10A . . 109.0 ?
C11 C10 H10A . . 109.0 ?
N2 C10 H10B . . 109.0 ?
C11 C10 H10B . . 109.0 ?
H10A C10 H10B . . 107.8 ?
C10 C11 H11A . . 109.5 ?
C10 C11 H11B . . 109.5 ?
H11A C11 H11B . . 109.5 ?
C10 C11 H11C . . 109.5 ?
H11A C11 H11C . . 109.5 ?
H11B C11 H11C . . 109.5 ?
C13 C12 C17 . . 118.3(4) ?
C13 C12 N1 . . 123.5(4) ?
C17 C12 N1 . . 118.1(4) ?
C12 C13 C14 . . 121.2(4) ?
C12 C13 H13 . . 119.4 ?
C14 C13 H13 . . 119.4 ?
C15 C14 C13 . . 118.9(4) ?
C15 C14 H14 . . 120.5 ?
C13 C14 H14 . . 120.5 ?
C16 C15 C14 . . 121.1(4) ?
C16 C15 Br1 . . 119.3(3) ?
C14 C15 Br1 . . 119.7(3) ?
C17 C16 C15 . . 119.5(4) ?
C17 C16 H16 . . 120.2 ?
C15 C16 H16 . . 120.2 ?
C16 C17 C12 . . 120.9(4) ?
C16 C17 H17 . . 119.5 ?
C12 C17 H17 . . 119.5 ?
N3 C18 C19 . . 123.7(4) ?
N3 C18 H18 . . 118.2 ?
C19 C18 H18 . . 118.2 ?
C24 C19 C20 . . 116.5(4) ?
C24 C19 C18 . . 122.4(4) ?
C20 C19 C18 . . 121.1(4) ?
C21 C20 C19 . . 122.8(4) ?
C21 C20 H20 . . 118.6 ?
C19 C20 H20 . . 118.6 ?
C20 C21 C22 . . 120.9(4) ?
C20 C21 H21 . . 119.6 ?
C22 C21 H21 . . 119.6 ?
N4 C22 C21 . . 122.6(4) ?
N4 C22 C23 . . 121.0(4) ?
C21 C22 C23 . . 116.4(4) ?
C24 C23 C22 . . 121.1(4) ?
C24 C23 H23 . . 119.5 ?
C22 C23 H23 . . 119.5 ?
C23 C24 C19 . . 122.3(4) ?
C23 C24 H24 . . 118.8 ?
C19 C24 H24 . . 118.8 ?
N4 C25 C26 . . 113.9(3) ?
N4 C25 H25A . . 108.8 ?
C26 C25 H25A . . 108.8 ?
N4 C25 H25B . . 108.8 ?
C26 C25 H25B . . 108.8 ?
H25A C25 H25B . . 107.7 ?
C25 C26 H26A . . 109.5 ?
C25 C26 H26B . . 109.5 ?
H26A C26 H26B . . 109.5 ?
C25 C26 H26C . . 109.5 ?
H26A C26 H26C . . 109.5 ?
H26B C26 H26C . . 109.5 ?
N4 C27 C28 . . 113.6(4) ?
N4 C27 H27A . . 108.8 ?
C28 C27 H27A . . 108.8 ?
N4 C27 H27B . . 108.8 ?
C28 C27 H27B . . 108.8 ?
H27A C27 H27B . . 107.7 ?
C27 C28 H28A . . 109.5 ?
C27 C28 H28B . . 109.5 ?
H28A C28 H28B . . 109.5 ?
C27 C28 H28C . . 109.5 ?
H28A C28 H28C . . 109.5 ?
H28B C28 H28C . . 109.5 ?
C30 C29 C34 . . 117.8(4) ?
C30 C29 N3 . . 119.7(4) ?
C34 C29 N3 . . 122.3(4) ?
C29 C30 C31 . . 121.7(4) ?
C29 C30 H30 . . 119.2 ?
C31 C30 H30 . . 119.2 ?
C32 C31 C30 . . 118.6(4) ?
C32 C31 H31 . . 120.7 ?
C30 C31 H31 . . 120.7 ?
C33 C32 C31 . . 120.8(4) ?
C33 C32 Br2 . . 120.8(3) ?
C31 C32 Br2 . . 118.3(3) ?
C32 C33 C34 . . 120.5(4) ?
C32 C33 H33 . . 119.7 ?
C34 C33 H33 . . 119.7 ?
C33 C34 C29 . . 120.5(4) ?
C33 C34 H34 . . 119.7 ?
C29 C34 H34 . . 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 C15 . 1.893(4) ?
Br2 C32 . 1.891(4) ?
N1 C1 . 1.281(5) ?
N1 C12 . 1.414(5) ?
N2 C5 . 1.367(5) ?
N2 C8 . 1.459(5) ?
N2 C10 . 1.476(5) ?
N3 C18 . 1.290(5) ?
N3 C29 . 1.414(5) ?
N4 C22 . 1.378(5) ?
N4 C27 . 1.472(5) ?
N4 C25 . 1.476(5) ?
C1 C2 . 1.443(5) ?
C1 H1 . 0.9300 ?
C2 C3 . 1.387(5) ?
C2 C7 . 1.399(6) ?
C3 C4 . 1.363(5) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.397(5) ?
C4 H4 . 0.9300 ?
C5 C6 . 1.405(6) ?
C6 C7 . 1.350(5) ?
C6 H6 . 0.9300 ?
C7 H7 . 0.9300 ?
C8 C9 . 1.515(6) ?
C8 H8A . 0.9700 ?
C8 H8B . 0.9700 ?
C9 H9A . 0.9600 ?
C9 H9B . 0.9600 ?
C9 H9C . 0.9600 ?
C10 C11 . 1.494(6) ?
C10 H10A . 0.9700 ?
C10 H10B . 0.9700 ?
C11 H11A . 0.9600 ?
C11 H11B . 0.9600 ?
C11 H11C . 0.9600 ?
C12 C13 . 1.384(5) ?
C12 C17 . 1.405(5) ?
C13 C14 . 1.385(5) ?
C13 H13 . 0.9300 ?
C14 C15 . 1.382(6) ?
C14 H14 . 0.9300 ?
C15 C16 . 1.381(6) ?
C16 C17 . 1.367(5) ?
C16 H16 . 0.9300 ?
C17 H17 . 0.9300 ?
C18 C19 . 1.444(5) ?
C18 H18 . 0.9300 ?
C19 C24 . 1.382(5) ?
C19 C20 . 1.394(5) ?
C20 C21 . 1.356(5) ?
C20 H20 . 0.9300 ?
C21 C22 . 1.402(5) ?
C21 H21 . 0.9300 ?
C22 C23 . 1.422(5) ?
C23 C24 . 1.358(5) ?
C23 H23 . 0.9300 ?
C24 H24 . 0.9300 ?
C25 C26 . 1.526(6) ?
C25 H25A . 0.9700 ?
C25 H25B . 0.9700 ?
C26 H26A . 0.9600 ?
C26 H26B . 0.9600 ?
C26 H26C . 0.9600 ?
C27 C28 . 1.508(6) ?
C27 H27A . 0.9700 ?
C27 H27B . 0.9700 ?
C28 H28A . 0.9600 ?
C28 H28B . 0.9600 ?
C28 H28C . 0.9600 ?
C29 C30 . 1.384(5) ?
C29 C34 . 1.394(5) ?
C30 C31 . 1.384(5) ?
C30 H30 . 0.9300 ?
C31 C32 . 1.381(5) ?
C31 H31 . 0.9300 ?
C32 C33 . 1.357(5) ?
C33 C34 . 1.374(5) ?
C33 H33 . 0.9300 ?
C34 H34 . 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_D
_geom_hbond_site_symmetry_H
_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
? ? ? ? ? ? ? ? ? ? ?
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 C2 . . . . 179.3(4) ?
N1 C1 C2 C3 . . . . -165.6(4) ?
N1 C1 C2 C7 . . . . 12.7(7) ?
C7 C2 C3 C4 . . . . -0.3(6) ?
C1 C2 C3 C4 . . . . 178.2(4) ?
C2 C3 C4 C5 . . . . 1.3(6) ?
C8 N2 C5 C4 . . . . 4.7(6) ?
C10 N2 C5 C4 . . . . -168.3(4) ?
C8 N2 C5 C6 . . . . -174.5(4) ?
C10 N2 C5 C6 . . . . 12.5(6) ?
C3 C4 C5 N2 . . . . 179.9(4) ?
C3 C4 C5 C6 . . . . -0.8(6) ?
N2 C5 C6 C7 . . . . 178.5(4) ?
C4 C5 C6 C7 . . . . -0.7(6) ?
C5 C6 C7 C2 . . . . 1.8(7) ?
C3 C2 C7 C6 . . . . -1.3(6) ?
C1 C2 C7 C6 . . . . -179.7(4) ?
C5 N2 C8 C9 . . . . -84.0(5) ?
C10 N2 C8 C9 . . . . 89.5(5) ?
C5 N2 C10 C11 . . . . -94.6(5) ?
C8 N2 C10 C11 . . . . 92.0(5) ?
C1 N1 C12 C13 . . . . 48.8(6) ?
C1 N1 C12 C17 . . . . -136.0(4) ?
C17 C12 C13 C14 . . . . 1.5(7) ?
N1 C12 C13 C14 . . . . 176.7(4) ?
C12 C13 C14 C15 . . . . 0.6(7) ?
C13 C14 C15 C16 . . . . -1.1(7) ?
C13 C14 C15 Br1 . . . . 179.7(3) ?
C14 C15 C16 C17 . . . . -0.5(7) ?
Br1 C15 C16 C17 . . . . 178.7(3) ?
C15 C16 C17 C12 . . . . 2.7(7) ?
C13 C12 C17 C16 . . . . -3.2(6) ?
N1 C12 C17 C16 . . . . -178.6(4) ?
C29 N3 C18 C19 . . . . 175.5(4) ?
N3 C18 C19 C24 . . . . -9.6(7) ?
N3 C18 C19 C20 . . . . 170.5(4) ?
C24 C19 C20 C21 . . . . 1.5(6) ?
C18 C19 C20 C21 . . . . -178.5(4) ?
C19 C20 C21 C22 . . . . -0.1(7) ?
C27 N4 C22 C21 . . . . 175.4(4) ?
C25 N4 C22 C21 . . . . -8.7(6) ?
C27 N4 C22 C23 . . . . -2.3(6) ?
C25 N4 C22 C23 . . . . 173.6(4) ?
C20 C21 C22 N4 . . . . -179.5(4) ?
C20 C21 C22 C23 . . . . -1.6(6) ?
N4 C22 C23 C24 . . . . 179.8(4) ?
C21 C22 C23 C24 . . . . 1.9(6) ?
C22 C23 C24 C19 . . . . -0.5(6) ?
C20 C19 C24 C23 . . . . -1.2(6) ?
C18 C19 C24 C23 . . . . 178.8(4) ?
C22 N4 C25 C26 . . . . -75.2(5) ?
C27 N4 C25 C26 . . . . 101.0(5) ?
C22 N4 C27 C28 . . . . 89.2(5) ?
C25 N4 C27 C28 . . . . -86.9(5) ?
C18 N3 C29 C30 . . . . 133.9(4) ?
C18 N3 C29 C34 . . . . -51.2(6) ?
C34 C29 C30 C31 . . . . 2.1(6) ?
N3 C29 C30 C31 . . . . 177.3(4) ?
C29 C30 C31 C32 . . . . -2.1(7) ?
C30 C31 C32 C33 . . . . 0.9(7) ?
C30 C31 C32 Br2 . . . . 179.6(3) ?
C31 C32 C33 C34 . . . . 0.2(7) ?
Br2 C32 C33 C34 . . . . -178.4(3) ?
C32 C33 C34 C29 . . . . -0.2(7) ?
C30 C29 C34 C33 . . . . -0.9(7) ?
N3 C29 C34 C33 . . . . -176.0(4) ?
