#------------------------------------------------------------------------------
#$Date: 2025-08-19 15:18:28 +0200 (Tue 19 de Aug de 2025) $
#$Revision: 301805 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/69/2226909.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_2226909
loop_
_publ_author_name
'Sarfraz, Muhammad'
'Tariq, Muhammad Ilyas'
'Tahir, M. Nawaz'
_publ_section_title
;
 N-{(E)-[4-(Dimethylamino)phenyl]methylidene}-2,3-dimethylaniline
;
_journal_coeditor_code           HB5549
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2055
_journal_paper_doi               10.1107/S1600536810027832
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C17 H20 N2'
_chemical_formula_moiety         'C17 H20 N2'
_chemical_formula_sum            'C17 H20 N2'
_chemical_formula_weight         252.35
_chemical_name_systematic
;
N-{(E)-[4-(Dimethylamino)phenyl]methylidene}-2,3-dimethylaniline
;
_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                93.843(6)
_cell_angle_beta                 95.436(6)
_cell_angle_gamma                97.431(5)
_cell_formula_units_Z            4
_cell_length_a                   7.6556(8)
_cell_length_b                   7.7296(8)
_cell_length_c                   25.059(3)
_cell_measurement_reflns_used    2482
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.05
_cell_measurement_theta_min      2.46
_cell_volume                     1459.1(3)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and PLATON (Spek, 2009)'
_computing_publication_material
'WinGX (Farrugia, 1999) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 8.20
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       ω
_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  0.0749
_diffrn_reflns_av_sigmaI/netI    0.0861
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            20871
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.46
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.068
_exptl_absorpt_correction_T_max  0.988
_exptl_absorpt_correction_T_min  0.982
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.149
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.486
_refine_diff_density_min         -0.500
_refine_ls_extinction_coef       0.079(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         5142
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.1559
_refine_ls_R_factor_gt           0.0648
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0834P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1397
_refine_ls_wR_factor_ref         0.1883
_reflns_number_gt                2482
_reflns_number_total             5142
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hb5549.cif
_cod_data_source_block           I
_cod_database_code               2226909
_cod_database_fobs_code          2226909
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -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_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
N N1 0.5198(3) 0.0581(3) 0.37159(10) 0.0537(9) Uani . . 1.000
N N2 0.9529(3) -0.1392(4) 0.17264(10) 0.0721(11) Uani . . 1.000
C C1 0.3947(4) 0.1128(4) 0.40574(12) 0.0515(11) Uani . . 1.000
C C2 0.4576(3) 0.1876(3) 0.45733(11) 0.0494(11) Uani . . 1.000
C C3 0.3346(4) 0.2293(4) 0.49253(12) 0.0543(11) Uani . . 1.000
C C4 0.1557(4) 0.1959(4) 0.47532(14) 0.0660(12) Uani . . 1.000
C C5 0.0951(4) 0.1219(4) 0.42452(14) 0.0735(15) Uani . . 1.000
C C6 0.2148(4) 0.0822(4) 0.38967(12) 0.0626(12) Uani . . 1.000
C C7 0.6526(4) 0.2190(4) 0.47505(11) 0.0648(11) Uani . . 1.000
C C8 0.3963(4) 0.3060(4) 0.54930(12) 0.0712(12) Uani . . 1.000
C C9 0.4960(4) 0.0717(4) 0.32134(12) 0.0534(11) Uani . . 1.000
C C10 0.6111(3) 0.0102(3) 0.28366(11) 0.0478(10) Uani . . 1.000
C C11 0.7562(4) -0.0742(3) 0.29931(11) 0.0500(10) Uani . . 1.000
C C12 0.8662(3) -0.1263(4) 0.26331(11) 0.0517(11) Uani . . 1.000
C C13 0.8376(4) -0.0954(4) 0.20859(11) 0.0501(11) Uani . . 1.000
C C14 0.6900(4) -0.0152(4) 0.19267(11) 0.0581(11) Uani . . 1.000
C C15 0.5813(4) 0.0354(4) 0.22929(11) 0.0551(11) Uani . . 1.000
C C16 1.1113(4) -0.2115(5) 0.18959(13) 0.0881(16) Uani . . 1.000
C C17 0.9234(5) -0.1121(5) 0.11657(13) 0.0966(18) Uani . . 1.000
N N3 0.4573(3) 0.3231(3) 0.13425(10) 0.0582(10) Uani . . 1.000
N N4 0.0318(3) 0.4923(3) 0.33878(10) 0.0677(10) Uani . . 1.000
C C18 0.5873(4) 0.3266(4) 0.09694(12) 0.0552(11) Uani . . 1.000
C C19 0.5286(4) 0.2815(4) 0.04280(13) 0.0580(12) Uani . . 1.000
C C20 0.6535(5) 0.2793(4) 0.00571(13) 0.0687(12) Uani . . 1.000
C C21 0.8323(5) 0.3209(4) 0.02383(15) 0.0770(16) Uani . . 1.000
C C22 0.8891(4) 0.3616(4) 0.07720(15) 0.0773(16) Uani . . 1.000
C C23 0.7672(4) 0.3641(4) 0.11396(13) 0.0685(14) Uani . . 1.000
C C24 0.3328(4) 0.2381(5) 0.02473(12) 0.0775(14) Uani . . 1.000
C C25 0.5962(5) 0.2378(5) -0.05378(13) 0.0969(19) Uani . . 1.000
C C26 0.4823(4) 0.4361(4) 0.17434(12) 0.0580(11) Uani . . 1.000
C C27 0.3656(4) 0.4420(4) 0.21654(12) 0.0522(11) Uani . . 1.000
C C28 0.2033(4) 0.3369(4) 0.21470(11) 0.0539(11) Uani . . 1.000
C C29 0.0937(4) 0.3511(4) 0.25459(11) 0.0541(11) Uani . . 1.000
C C30 0.1432(4) 0.4714(4) 0.29963(11) 0.0507(11) Uani . . 1.000
C C31 0.3100(4) 0.5717(4) 0.30267(12) 0.0597(12) Uani . . 1.000
C C32 0.4155(4) 0.5572(4) 0.26191(12) 0.0581(11) Uani . . 1.000
C C33 0.0955(5) 0.5875(5) 0.38990(13) 0.0877(16) Uani . . 1.000
C C34 -0.1493(4) 0.4123(5) 0.33187(13) 0.0852(16) Uani . . 1.000
H H4 0.07449 0.22425 0.49869 0.0791 Uiso . . 1.000
H H5 -0.02589 0.09880 0.41383 0.0880 Uiso . . 1.000
H H6 0.17451 0.03442 0.35496 0.0751 Uiso . . 1.000
H H7A 0.67625 0.16211 0.50736 0.0974 Uiso . . 1.000
H H7B 0.69064 0.34244 0.48182 0.0974 Uiso . . 1.000
H H7C 0.71577 0.17235 0.44731 0.0974 Uiso . . 1.000
H H8A 0.29609 0.33240 0.56706 0.1070 Uiso . . 1.000
H H8B 0.47713 0.41138 0.54830 0.1070 Uiso . . 1.000
H H8C 0.45501 0.22305 0.56858 0.1070 Uiso . . 1.000
H H9 0.39978 0.12387 0.30800 0.0639 Uiso . . 1.000
H H11 0.77847 -0.09560 0.33523 0.0600 Uiso . . 1.000
H H12 0.96108 -0.18284 0.27508 0.0620 Uiso . . 1.000
H H14 0.66535 0.00399 0.15666 0.0699 Uiso . . 1.000
H H15 0.48395 0.08842 0.21743 0.0659 Uiso . . 1.000
H H16A 1.17937 -0.13571 0.21817 0.1318 Uiso . . 1.000
H H16B 1.18046 -0.22218 0.15981 0.1318 Uiso . . 1.000
H H16C 1.07976 -0.32495 0.20210 0.1318 Uiso . . 1.000
H H17A 0.82382 -0.19261 0.10015 0.1445 Uiso . . 1.000
H H17B 1.02683 -0.13118 0.09935 0.1445 Uiso . . 1.000
H H17C 0.89984 0.00571 0.11272 0.1445 Uiso . . 1.000
H H21 0.91542 0.32108 -0.00093 0.0922 Uiso . . 1.000
H H22 1.00947 0.38742 0.08848 0.0926 Uiso . . 1.000
H H23 0.80506 0.39089 0.15029 0.0818 Uiso . . 1.000
H H24A 0.29434 0.32966 0.00441 0.1161 Uiso . . 1.000
H H24B 0.26831 0.22737 0.05565 0.1161 Uiso . . 1.000
H H24C 0.31152 0.12950 0.00267 0.1161 Uiso . . 1.000
H H25A 0.69802 0.25302 -0.07345 0.1451 Uiso . . 1.000
H H25B 0.51451 0.31518 -0.06560 0.1451 Uiso . . 1.000
H H25C 0.53964 0.11889 -0.06001 0.1451 Uiso . . 1.000
H H26 0.58170 0.52033 0.17679 0.0697 Uiso . . 1.000
H H28 0.16784 0.25463 0.18562 0.0645 Uiso . . 1.000
H H29 -0.01497 0.27993 0.25174 0.0647 Uiso . . 1.000
H H31 0.34963 0.64904 0.33269 0.0716 Uiso . . 1.000
H H32 0.52481 0.62718 0.26472 0.0695 Uiso . . 1.000
H H33A 0.20414 0.54926 0.40369 0.1311 Uiso . . 1.000
H H33B 0.00866 0.56601 0.41478 0.1311 Uiso . . 1.000
H H33C 0.11592 0.71043 0.38523 0.1311 Uiso . . 1.000
H H34A -0.19929 0.42302 0.29584 0.1281 Uiso . . 1.000
H H34B -0.21486 0.46946 0.35692 0.1281 Uiso . . 1.000
H H34C -0.15499 0.29064 0.33823 0.1281 Uiso . . 1.000
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'
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_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C1 N1 C9 . . . 120.0(3) n
C13 N2 C16 . . . 121.6(3) n
C13 N2 C17 . . . 121.8(3) n
C16 N2 C17 . . . 116.6(3) n
C18 N3 C26 . . . 118.4(3) n
C30 N4 C33 . . . 121.2(3) n
C30 N4 C34 . . . 121.6(3) n
C33 N4 C34 . . . 117.2(3) n
C2 C1 C6 . . . 120.5(3) no
N1 C1 C6 . . . 121.1(3) n
N1 C1 C2 . . . 118.3(3) n
C1 C2 C3 . . . 118.6(2) no
C3 C2 C7 . . . 120.8(2) no
C1 C2 C7 . . . 120.6(2) no
C2 C3 C8 . . . 120.5(3) no
C4 C3 C8 . . . 120.1(3) no
C2 C3 C4 . . . 119.4(3) no
C3 C4 C5 . . . 121.5(3) no
C4 C5 C6 . . . 119.4(3) no
C1 C6 C5 . . . 120.6(3) no
N1 C9 C10 . . . 123.4(3) n
C9 C10 C15 . . . 120.4(2) no
C11 C10 C15 . . . 116.8(2) no
C9 C10 C11 . . . 122.9(3) no
C10 C11 C12 . . . 121.9(3) no
C11 C12 C13 . . . 120.8(3) no
C12 C13 C14 . . . 117.3(3) no
N2 C13 C12 . . . 121.2(3) n
N2 C13 C14 . . . 121.5(3) n
C13 C14 C15 . . . 120.9(3) no
C10 C15 C14 . . . 122.3(3) no
C3 C4 H4 . . . 119.00 no
C5 C4 H4 . . . 119.00 no
C4 C5 H5 . . . 120.00 no
C6 C5 H5 . . . 120.00 no
C1 C6 H6 . . . 120.00 no
C5 C6 H6 . . . 120.00 no
C2 C7 H7B . . . 110.00 no
C2 C7 H7C . . . 109.00 no
C2 C7 H7A . . . 109.00 no
H7B C7 H7C . . . 109.00 no
H7A C7 H7B . . . 109.00 no
H7A C7 H7C . . . 109.00 no
C3 C8 H8C . . . 109.00 no
H8B C8 H8C . . . 109.00 no
H8A C8 H8B . . . 109.00 no
H8A C8 H8C . . . 109.00 no
C3 C8 H8B . . . 109.00 no
C3 C8 H8A . . . 110.00 no
N1 C9 H9 . . . 118.00 no
C10 C9 H9 . . . 118.00 no
C10 C11 H11 . . . 119.00 no
C12 C11 H11 . . . 119.00 no
C13 C12 H12 . . . 120.00 no
C11 C12 H12 . . . 120.00 no
C13 C14 H14 . . . 120.00 no
C15 C14 H14 . . . 120.00 no
C14 C15 H15 . . . 119.00 no
C10 C15 H15 . . . 119.00 no
N2 C16 H16B . . . 109.00 no
N2 C16 H16C . . . 109.00 no
H16A C16 H16B . . . 109.00 no
H16A C16 H16C . . . 109.00 no
N2 C16 H16A . . . 110.00 no
H16B C16 H16C . . . 109.00 no
H17A C17 H17C . . . 109.00 no
H17B C17 H17C . . . 109.00 no
H17A C17 H17B . . . 109.00 no
N2 C17 H17A . . . 109.00 no
N2 C17 H17B . . . 109.00 no
N2 C17 H17C . . . 109.00 no
N3 C18 C19 . . . 117.8(3) n
N3 C18 C23 . . . 121.5(3) n
C19 C18 C23 . . . 120.7(3) no
C18 C19 C20 . . . 118.9(3) no
C18 C19 C24 . . . 120.3(3) no
C20 C19 C24 . . . 120.8(3) no
C19 C20 C21 . . . 119.1(3) no
C19 C20 C25 . . . 120.9(3) no
C21 C20 C25 . . . 120.0(3) no
C20 C21 C22 . . . 121.7(3) no
C21 C22 C23 . . . 119.6(3) no
C18 C23 C22 . . . 120.1(3) no
N3 C26 C27 . . . 124.1(3) n
C26 C27 C28 . . . 123.7(3) no
C26 C27 C32 . . . 119.6(3) no
C28 C27 C32 . . . 116.7(3) no
C27 C28 C29 . . . 121.8(3) no
C28 C29 C30 . . . 121.0(3) no
N4 C30 C29 . . . 121.6(3) n
N4 C30 C31 . . . 121.2(3) n
C29 C30 C31 . . . 117.2(3) no
C30 C31 C32 . . . 120.7(3) no
C27 C32 C31 . . . 122.5(3) no
C20 C21 H21 . . . 119.00 no
C22 C21 H21 . . . 119.00 no
C21 C22 H22 . . . 120.00 no
C23 C22 H22 . . . 120.00 no
C18 C23 H23 . . . 120.00 no
C22 C23 H23 . . . 120.00 no
C19 C24 H24A . . . 109.00 no
C19 C24 H24B . . . 109.00 no
C19 C24 H24C . . . 109.00 no
H24A C24 H24B . . . 110.00 no
H24A C24 H24C . . . 109.00 no
H24B C24 H24C . . . 109.00 no
C20 C25 H25A . . . 109.00 no
C20 C25 H25B . . . 109.00 no
C20 C25 H25C . . . 109.00 no
H25A C25 H25B . . . 109.00 no
H25A C25 H25C . . . 109.00 no
H25B C25 H25C . . . 109.00 no
N3 C26 H26 . . . 118.00 no
C27 C26 H26 . . . 118.00 no
C27 C28 H28 . . . 119.00 no
C29 C28 H28 . . . 119.00 no
C28 C29 H29 . . . 120.00 no
C30 C29 H29 . . . 120.00 no
C30 C31 H31 . . . 120.00 no
C32 C31 H31 . . . 120.00 no
C27 C32 H32 . . . 119.00 no
C31 C32 H32 . . . 119.00 no
N4 C33 H33A . . . 109.00 no
N4 C33 H33B . . . 109.00 no
N4 C33 H33C . . . 109.00 no
H33A C33 H33B . . . 109.00 no
H33A C33 H33C . . . 110.00 no
H33B C33 H33C . . . 109.00 no
N4 C34 H34A . . . 109.00 no
N4 C34 H34B . . . 109.00 no
N4 C34 H34C . . . 109.00 no
H34A C34 H34B . . . 110.00 no
H34A C34 H34C . . . 109.00 no
H34B C34 H34C . . . 109.00 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
N1 C1 . . 1.428(4) n
N1 C9 . . 1.269(4) n
N2 C13 . . 1.376(4) n
N2 C16 . . 1.440(4) n
N2 C17 . . 1.436(4) n
N3 C18 . . 1.428(4) n
N3 C26 . . 1.269(4) n
N4 C33 . . 1.443(4) n
N4 C30 . . 1.374(4) n
N4 C34 . . 1.433(4) n
C1 C6 . . 1.383(4) no
C1 C2 . . 1.396(4) no
C2 C7 . . 1.500(4) no
C2 C3 . . 1.402(4) no
C3 C4 . . 1.382(4) no
C3 C8 . . 1.512(4) no
C4 C5 . . 1.373(5) no
C5 C6 . . 1.373(4) no
C9 C10 . . 1.449(4) no
C10 C11 . . 1.397(4) no
C10 C15 . . 1.391(4) no
C11 C12 . . 1.367(4) no
C12 C13 . . 1.409(4) no
C13 C14 . . 1.396(4) no
C14 C15 . . 1.367(4) no
C4 H4 . . 0.9300 no
C5 H5 . . 0.9300 no
C6 H6 . . 0.9300 no
C7 H7B . . 0.9600 no
C7 H7A . . 0.9600 no
C7 H7C . . 0.9600 no
C8 H8A . . 0.9600 no
C8 H8B . . 0.9600 no
C8 H8C . . 0.9600 no
C9 H9 . . 0.9300 no
C11 H11 . . 0.9300 no
C12 H12 . . 0.9300 no
C14 H14 . . 0.9300 no
C15 H15 . . 0.9300 no
C16 H16A . . 0.9600 no
C16 H16B . . 0.9600 no
C16 H16C . . 0.9600 no
C17 H17B . . 0.9600 no
C17 H17C . . 0.9600 no
C17 H17A . . 0.9600 no
C18 C19 . . 1.395(4) no
C18 C23 . . 1.390(4) no
C19 C20 . . 1.396(5) no
C19 C24 . . 1.512(4) no
C20 C21 . . 1.390(5) no
C20 C25 . . 1.514(5) no
C21 C22 . . 1.369(5) no
C22 C23 . . 1.373(5) no
C26 C27 . . 1.450(4) no
C27 C28 . . 1.389(4) no
C27 C32 . . 1.388(4) no
C28 C29 . . 1.372(4) no
C29 C30 . . 1.403(4) no
C30 C31 . . 1.398(4) no
C31 C32 . . 1.368(4) no
C21 H21 . . 0.9300 no
C22 H22 . . 0.9300 no
C23 H23 . . 0.9300 no
C24 H24A . . 0.9600 no
C24 H24B . . 0.9600 no
C24 H24C . . 0.9600 no
C25 H25A . . 0.9600 no
C25 H25B . . 0.9600 no
C25 H25C . . 0.9600 no
C26 H26 . . 0.9300 no
C28 H28 . . 0.9300 no
C29 H29 . . 0.9300 no
C31 H31 . . 0.9300 no
C32 H32 . . 0.9300 no
C33 H33A . . 0.9600 no
C33 H33B . . 0.9600 no
C33 H33C . . 0.9600 no
C34 H34A . . 0.9600 no
C34 H34B . . 0.9600 no
C34 H34C . . 0.9600 no
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
C7 H7A Cg1 2_656 0.96 2.90 3.756(3) 149 yes
C16 H16C Cg4 1_645 0.96 2.69 3.434(4) 135 yes
C32 H32 Cg2 1_565 0.93 2.88 3.698(3) 148 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
C9 N1 C1 C2 . . . . -145.2(3) no
C9 N1 C1 C6 . . . . 39.0(4) no
C1 N1 C9 C10 . . . . -176.4(3) no
C16 N2 C13 C14 . . . . 175.9(3) no
C16 N2 C13 C12 . . . . -2.6(5) no
C17 N2 C13 C12 . . . . 178.6(3) no
C17 N2 C13 C14 . . . . -2.9(5) no
C26 N3 C18 C23 . . . . 38.3(4) no
C18 N3 C26 C27 . . . . -176.9(3) no
C26 N3 C18 C19 . . . . -145.2(3) no
C34 N4 C30 C31 . . . . 169.5(3) no
C33 N4 C30 C31 . . . . -14.2(4) no
C33 N4 C30 C29 . . . . 166.9(3) no
C34 N4 C30 C29 . . . . -9.5(4) no
C2 C1 C6 C5 . . . . -1.2(5) no
C6 C1 C2 C7 . . . . 179.3(3) no
N1 C1 C6 C5 . . . . 174.4(3) no
N1 C1 C2 C3 . . . . -175.2(3) no
C6 C1 C2 C3 . . . . 0.6(4) no
N1 C1 C2 C7 . . . . 3.5(4) no
C7 C2 C3 C4 . . . . -178.8(3) no
C7 C2 C3 C8 . . . . -0.4(4) no
C1 C2 C3 C4 . . . . -0.2(4) no
C1 C2 C3 C8 . . . . 178.3(3) no
C8 C3 C4 C5 . . . . -178.2(3) no
C2 C3 C4 C5 . . . . 0.3(5) no
C3 C4 C5 C6 . . . . -0.9(5) no
C4 C5 C6 C1 . . . . 1.3(5) no
N1 C9 C10 C11 . . . . 1.8(4) no
N1 C9 C10 C15 . . . . -177.5(3) no
C9 C10 C15 C14 . . . . 177.8(3) no
C11 C10 C15 C14 . . . . -1.6(4) no
C15 C10 C11 C12 . . . . 1.4(4) no
C9 C10 C11 C12 . . . . -177.9(3) no
C10 C11 C12 C13 . . . . 0.4(4) no
C11 C12 C13 N2 . . . . 176.6(3) no
C11 C12 C13 C14 . . . . -2.0(4) no
N2 C13 C14 C15 . . . . -176.8(3) no
C12 C13 C14 C15 . . . . 1.8(5) no
C13 C14 C15 C10 . . . . 0.0(5) no
N3 C18 C19 C24 . . . . 2.5(4) no
C23 C18 C19 C20 . . . . -1.7(5) no
N3 C18 C19 C20 . . . . -178.3(3) no
N3 C18 C23 C22 . . . . 178.2(3) no
C19 C18 C23 C22 . . . . 1.8(5) no
C23 C18 C19 C24 . . . . 179.0(3) no
C24 C19 C20 C21 . . . . 179.7(3) no
C18 C19 C20 C21 . . . . 0.4(5) no
C18 C19 C20 C25 . . . . -177.7(3) no
C24 C19 C20 C25 . . . . 1.5(5) no
C25 C20 C21 C22 . . . . 179.1(3) no
C19 C20 C21 C22 . . . . 0.9(5) no
C20 C21 C22 C23 . . . . -0.9(5) no
C21 C22 C23 C18 . . . . -0.4(5) no
N3 C26 C27 C28 . . . . -7.5(5) no
N3 C26 C27 C32 . . . . 172.2(3) no
C26 C27 C28 C29 . . . . -177.5(3) no
C32 C27 C28 C29 . . . . 2.8(5) no
C26 C27 C32 C31 . . . . 178.7(3) no
C28 C27 C32 C31 . . . . -1.6(5) no
C27 C28 C29 C30 . . . . -1.1(5) no
C28 C29 C30 N4 . . . . 177.2(3) no
C28 C29 C30 C31 . . . . -1.7(4) no
N4 C30 C31 C32 . . . . -176.1(3) no
C29 C30 C31 C32 . . . . 2.9(4) no
C30 C31 C32 C27 . . . . -1.2(5) no
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139079325
