#------------------------------------------------------------------------------
#$Date: 2017-10-13 11:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201978 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/22/89/2228951.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_2228951
loop_
_publ_author_name
'Wu, Tao'
'Wang, Kai'
'Jiang, Peng'
'Zhu, Hong-Jun'
_publ_section_title
;
 4-(1-Ethyl-1H-1,3-benzimidazol-2-yl)-N,N-diphenylaniline
 monohydrate
;
_journal_coeditor_code           BQ2268
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o417
_journal_paper_doi               10.1107/S160053681100119X
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C27 H23 N3, H2 O'
_chemical_formula_moiety         'C27 H23 N3, H2 O'
_chemical_formula_sum            'C27 H25 N3 O'
_chemical_formula_weight         407.50
_chemical_name_systematic
'4-(1-Ethyl-1H-1,3-benzimidazol-2-yl)-N,N-diphenylaniline monohydrate'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.81(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.278(3)
_cell_length_b                   9.2690(19)
_cell_length_c                   19.468(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14
_cell_measurement_theta_min      10
_cell_volume                     2195.0(8)
_computing_cell_refinement       'CAD-4 Software (Enraf--Nonius, 1985)'
_computing_data_collection       'CAD-4 Software (Enraf--Nonius, 1985)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       ω/2θ
_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  0.0252
_diffrn_reflns_av_sigmaI/netI    0.0506
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            4223
_diffrn_reflns_theta_full        25.38
_diffrn_reflns_theta_max         25.38
_diffrn_reflns_theta_min         1.67
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  2
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_T_max  0.9924
_exptl_absorpt_correction_T_min  0.9775
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.233
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.177
_refine_diff_density_min         -0.257
_refine_ls_extinction_coef       0.0093(17)
_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   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         4024
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.1038
_refine_ls_R_factor_gt           0.0567
_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)+(0.0900P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1422
_refine_ls_wR_factor_ref         0.1690
_reflns_number_gt                2487
_reflns_number_total             4024
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            bq2268.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2228951
_cod_database_fobs_code          2228951
loop_
_symmetry_equiv_pos_as_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_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N N1 0.12417(17) 0.8084(2) -0.08205(12) 0.0535(6) Uani d . 1 . .
C C1 0.0167(2) 1.0299(3) -0.09280(14) 0.0502(7) Uani d . 1 . .
H H1A -0.0468 0.9764 -0.0906 0.060 Uiso calc R 1 . .
N N2 0.53509(16) 0.6320(2) 0.14215(10) 0.0457(5) Uani d . 1 . .
C C2 0.0102(2) 1.1782(3) -0.10031(16) 0.0599(8) Uani d . 1 . .
H H2B -0.0578 1.2238 -0.1038 0.072 Uiso calc R 1 . .
N N3 0.47737(16) 0.4037(2) 0.12179(11) 0.0435(5) Uani d . 1 . .
C C3 0.1033(3) 1.2582(3) -0.10260(16) 0.0622(8) Uani d . 1 . .
H H3A 0.0986 1.3580 -0.1072 0.075 Uiso calc R 1 . .
C C4 0.2031(2) 1.1914(3) -0.09818(15) 0.0567(7) Uani d . 1 . .
H H4A 0.2664 1.2461 -0.0993 0.068 Uiso calc R 1 . .
C C5 0.2108(2) 1.0429(3) -0.09211(14) 0.0522(7) Uani d . 1 . .
H H5A 0.2787 0.9977 -0.0905 0.063 Uiso calc R 1 . .
C C6 0.1169(2) 0.9614(3) -0.08850(13) 0.0442(6) Uani d . 1 . .
C C7 0.03574(19) 0.7225(3) -0.11420(13) 0.0419(6) Uani d . 1 . .
C C8 -0.0220(2) 0.6349(3) -0.07465(15) 0.0514(7) Uani d . 1 . .
H H8A -0.0017 0.6299 -0.0269 0.062 Uiso calc R 1 . .
C C9 -0.1095(2) 0.5549(3) -0.10554(18) 0.0625(8) Uani d . 1 . .
H H9A -0.1477 0.4955 -0.0786 0.075 Uiso calc R 1 . .
C C10 -0.1405(3) 0.5620(3) -0.1750(2) 0.0737(10) Uani d . 1 . .
H H10A -0.2004 0.5088 -0.1956 0.088 Uiso calc R 1 . .
C C11 -0.0834(3) 0.6476(4) -0.21467(17) 0.0733(9) Uani d . 1 . .
H H11A -0.1042 0.6516 -0.2624 0.088 Uiso calc R 1 . .
C C12 0.0048(2) 0.7282(3) -0.18469(14) 0.0609(8) Uani d . 1 . .
H H12A 0.0433 0.7861 -0.2121 0.073 Uiso calc R 1 . .
C C13 0.20766(19) 0.7440(3) -0.03508(13) 0.0431(6) Uani d . 1 . .
C C14 0.2497(2) 0.8104(3) 0.02666(13) 0.0461(6) Uani d . 1 . .
H H14A 0.2234 0.9005 0.0375 0.055 Uiso calc R 1 . .
C C15 0.3298(2) 0.7442(3) 0.07189(13) 0.0443(6) Uani d . 1 . .
H H15A 0.3578 0.7910 0.1128 0.053 Uiso calc R 1 . .
C C16 0.37033(19) 0.6077(3) 0.05776(13) 0.0408(6) Uani d . 1 . .
C C17 0.32912(19) 0.5432(3) -0.00436(13) 0.0435(6) Uani d . 1 . .
H H17A 0.3560 0.4536 -0.0154 0.052 Uiso calc R 1 . .
C C18 0.2488(2) 0.6091(3) -0.05033(13) 0.0446(6) Uani d . 1 . .
H H18A 0.2220 0.5633 -0.0917 0.053 Uiso calc R 1 . .
C C19 0.4598(2) 0.5481(3) 0.10699(13) 0.0419(6) Uani d . 1 . .
C C20 0.6054(2) 0.5389(3) 0.18193(13) 0.0457(6) Uani d . 1 . .
C C21 0.6991(2) 0.5681(3) 0.22815(14) 0.0560(7) Uani d . 1 . .
H H21A 0.7225 0.6625 0.2371 0.067 Uiso calc R 1 . .
C C22 0.7562(3) 0.4543(4) 0.26021(16) 0.0706(9) Uani d . 1 . .
H H22A 0.8196 0.4716 0.2910 0.085 Uiso calc R 1 . .
C C23 0.7204(3) 0.3122(3) 0.24720(16) 0.0681(9) Uani d . 1 . .
H H23A 0.7611 0.2374 0.2697 0.082 Uiso calc R 1 . .
C C24 0.6278(2) 0.2793(3) 0.20264(15) 0.0587(8) Uani d . 1 . .
H H24A 0.6040 0.1847 0.1947 0.070 Uiso calc R 1 . .
C C25 0.5710(2) 0.3962(3) 0.16973(13) 0.0443(6) Uani d . 1 . .
C C26 0.4069(2) 0.2785(3) 0.10055(15) 0.0556(7) Uani d . 1 . .
H H26A 0.3350 0.3125 0.0803 0.067 Uiso calc R 1 . .
H H26B 0.3975 0.2221 0.1413 0.067 Uiso calc R 1 . .
C C27 0.4534(3) 0.1826(3) 0.04887(17) 0.0717(9) Uani d . 1 . .
H H27A 0.4046 0.1029 0.0370 0.108 Uiso calc R 1 . .
H H27B 0.5241 0.1471 0.0689 0.108 Uiso calc R 1 . .
H H27C 0.4611 0.2371 0.0079 0.108 Uiso calc R 1 . .
O OW 0.5578(2) 0.9300(3) 0.18768(15) 0.1158(10) Uani d . 1 . .
H HWB 0.5151 0.8673 0.2015 0.139 Uiso d R 1 . .
H HWA 0.5919 0.8888 0.1579 0.139 Uiso d 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'
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
C13 N1 C7 . . 119.5(2) ?
C13 N1 C6 . . 120.7(2) ?
C7 N1 C6 . . 118.9(2) ?
C6 C1 C2 . . 120.2(3) ?
C6 C1 H1A . . 119.9 ?
C2 C1 H1A . . 119.9 ?
C19 N2 C20 . . 105.2(2) ?
C3 C2 C1 . . 120.4(3) ?
C3 C2 H2B . . 119.8 ?
C1 C2 H2B . . 119.8 ?
C19 N3 C25 . . 106.37(19) ?
C19 N3 C26 . . 129.6(2) ?
C25 N3 C26 . . 123.6(2) ?
C4 C3 C2 . . 119.9(3) ?
C4 C3 H3A . . 120.0 ?
C2 C3 H3A . . 120.0 ?
C3 C4 C5 . . 120.4(3) ?
C3 C4 H4A . . 119.8 ?
C5 C4 H4A . . 119.8 ?
C4 C5 C6 . . 119.9(3) ?
C4 C5 H5A . . 120.1 ?
C6 C5 H5A . . 120.1 ?
C1 C6 C5 . . 119.2(2) ?
C1 C6 N1 . . 120.6(2) ?
C5 C6 N1 . . 120.2(2) ?
C12 C7 C8 . . 119.1(2) ?
C12 C7 N1 . . 120.6(2) ?
C8 C7 N1 . . 120.3(2) ?
C9 C8 C7 . . 120.3(3) ?
C9 C8 H8A . . 119.9 ?
C7 C8 H8A . . 119.9 ?
C10 C9 C8 . . 120.4(3) ?
C10 C9 H9A . . 119.8 ?
C8 C9 H9A . . 119.8 ?
C9 C10 C11 . . 119.8(3) ?
C9 C10 H10A . . 120.1 ?
C11 C10 H10A . . 120.1 ?
C10 C11 C12 . . 120.6(3) ?
C10 C11 H11A . . 119.7 ?
C12 C11 H11A . . 119.7 ?
C7 C12 C11 . . 119.8(3) ?
C7 C12 H12A . . 120.1 ?
C11 C12 H12A . . 120.1 ?
C14 C13 C18 . . 118.6(2) ?
C14 C13 N1 . . 121.8(2) ?
C18 C13 N1 . . 119.6(2) ?
C15 C14 C13 . . 120.5(2) ?
C15 C14 H14A . . 119.7 ?
C13 C14 H14A . . 119.7 ?
C14 C15 C16 . . 121.4(2) ?
C14 C15 H15A . . 119.3 ?
C16 C15 H15A . . 119.3 ?
C17 C16 C15 . . 117.7(2) ?
C17 C16 C19 . . 124.3(2) ?
C15 C16 C19 . . 117.8(2) ?
C18 C17 C16 . . 121.4(2) ?
C18 C17 H17A . . 119.3 ?
C16 C17 H17A . . 119.3 ?
C17 C18 C13 . . 120.4(2) ?
C17 C18 H18A . . 119.8 ?
C13 C18 H18A . . 119.8 ?
N2 C19 N3 . . 112.5(2) ?
N2 C19 C16 . . 121.7(2) ?
N3 C19 C16 . . 125.7(2) ?
N2 C20 C21 . . 129.9(2) ?
N2 C20 C25 . . 110.1(2) ?
C21 C20 C25 . . 120.0(2) ?
C22 C21 C20 . . 118.2(3) ?
C22 C21 H21A . . 120.9 ?
C20 C21 H21A . . 120.9 ?
C21 C22 C23 . . 120.9(3) ?
C21 C22 H22A . . 119.6 ?
C23 C22 H22A . . 119.6 ?
C24 C23 C22 . . 122.6(3) ?
C24 C23 H23A . . 118.7 ?
C22 C23 H23A . . 118.7 ?
C23 C24 C25 . . 116.0(3) ?
C23 C24 H24A . . 122.0 ?
C25 C24 H24A . . 122.0 ?
N3 C25 C24 . . 131.8(2) ?
N3 C25 C20 . . 105.8(2) ?
C24 C25 C20 . . 122.4(2) ?
N3 C26 C27 . . 112.9(2) ?
N3 C26 H26A . . 109.0 ?
C27 C26 H26A . . 109.0 ?
N3 C26 H26B . . 109.0 ?
C27 C26 H26B . . 109.0 ?
H26A C26 H26B . . 107.8 ?
C26 C27 H27A . . 109.5 ?
C26 C27 H27B . . 109.5 ?
H27A C27 H27B . . 109.5 ?
C26 C27 H27C . . 109.5 ?
H27A C27 H27C . . 109.5 ?
H27B C27 H27C . . 109.5 ?
HWB OW HWA . . 106.9 ?
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
N1 C13 . 1.410(3) ?
N1 C7 . 1.421(3) ?
N1 C6 . 1.426(3) ?
C1 C6 . 1.377(3) ?
C1 C2 . 1.383(4) ?
C1 H1A . 0.9300 ?
N2 C19 . 1.324(3) ?
N2 C20 . 1.381(3) ?
C2 C3 . 1.369(4) ?
C2 H2B . 0.9300 ?
N3 C19 . 1.380(3) ?
N3 C25 . 1.381(3) ?
N3 C26 . 1.473(3) ?
C3 C4 . 1.365(4) ?
C3 H3A . 0.9300 ?
C4 C5 . 1.384(4) ?
C4 H4A . 0.9300 ?
C5 C6 . 1.388(3) ?
C5 H5A . 0.9300 ?
C7 C12 . 1.374(4) ?
C7 C8 . 1.380(3) ?
C8 C9 . 1.375(4) ?
C8 H8A . 0.9300 ?
C9 C10 . 1.356(5) ?
C9 H9A . 0.9300 ?
C10 C11 . 1.365(5) ?
C10 H10A . 0.9300 ?
C11 C12 . 1.378(4) ?
C11 H11A . 0.9300 ?
C12 H12A . 0.9300 ?
C13 C14 . 1.386(4) ?
C13 C18 . 1.396(3) ?
C14 C15 . 1.373(3) ?
C14 H14A . 0.9300 ?
C15 C16 . 1.401(3) ?
C15 H15A . 0.9300 ?
C16 C17 . 1.382(3) ?
C16 C19 . 1.464(3) ?
C17 C18 . 1.380(3) ?
C17 H17A . 0.9300 ?
C18 H18A . 0.9300 ?
C20 C21 . 1.388(3) ?
C20 C25 . 1.398(4) ?
C21 C22 . 1.369(4) ?
C21 H21A . 0.9300 ?
C22 C23 . 1.401(4) ?
C22 H22A . 0.9300 ?
C23 C24 . 1.368(4) ?
C23 H23A . 0.9300 ?
C24 C25 . 1.397(3) ?
C24 H24A . 0.9300 ?
C26 C27 . 1.511(4) ?
C26 H26A . 0.9700 ?
C26 H26B . 0.9700 ?
C27 H27A . 0.9600 ?
C27 H27B . 0.9600 ?
C27 H27C . 0.9600 ?
OW HWB . 0.8499 ?
OW HWA . 0.8501 ?
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
OW HWB N2 . 0.85 2.50 2.903(3) 110 yes
OW HWA N2 . 0.85 2.49 2.903(3) 111 yes
C24 H24A OW 1_545 0.93 2.43 3.352(4) 173 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
C6 C1 C2 C3 . . . . -0.9(4) ?
C1 C2 C3 C4 . . . . 0.7(5) ?
C2 C3 C4 C5 . . . . 0.7(4) ?
C3 C4 C5 C6 . . . . -1.8(4) ?
C2 C1 C6 C5 . . . . -0.3(4) ?
C2 C1 C6 N1 . . . . -178.8(3) ?
C4 C5 C6 C1 . . . . 1.6(4) ?
C4 C5 C6 N1 . . . . -179.8(3) ?
C13 N1 C6 C1 . . . . -136.8(3) ?
C7 N1 C6 C1 . . . . 32.2(4) ?
C13 N1 C6 C5 . . . . 44.7(4) ?
C7 N1 C6 C5 . . . . -146.3(2) ?
C13 N1 C7 C12 . . . . -130.9(3) ?
C6 N1 C7 C12 . . . . 59.9(3) ?
C13 N1 C7 C8 . . . . 50.7(3) ?
C6 N1 C7 C8 . . . . -118.5(3) ?
C12 C7 C8 C9 . . . . -0.2(4) ?
N1 C7 C8 C9 . . . . 178.2(2) ?
C7 C8 C9 C10 . . . . -0.5(4) ?
C8 C9 C10 C11 . . . . 1.0(5) ?
C9 C10 C11 C12 . . . . -0.7(5) ?
C8 C7 C12 C11 . . . . 0.5(4) ?
N1 C7 C12 C11 . . . . -177.9(3) ?
C10 C11 C12 C7 . . . . -0.1(5) ?
C7 N1 C13 C14 . . . . -137.3(3) ?
C6 N1 C13 C14 . . . . 31.7(4) ?
C7 N1 C13 C18 . . . . 42.1(3) ?
C6 N1 C13 C18 . . . . -149.0(2) ?
C18 C13 C14 C15 . . . . -0.3(4) ?
N1 C13 C14 C15 . . . . 179.0(2) ?
C13 C14 C15 C16 . . . . -0.9(4) ?
C14 C15 C16 C17 . . . . 1.8(4) ?
C14 C15 C16 C19 . . . . 176.8(2) ?
C15 C16 C17 C18 . . . . -1.6(4) ?
C19 C16 C17 C18 . . . . -176.2(2) ?
C16 C17 C18 C13 . . . . 0.4(4) ?
C14 C13 C18 C17 . . . . 0.5(4) ?
N1 C13 C18 C17 . . . . -178.8(2) ?
C20 N2 C19 N3 . . . . 0.0(3) ?
C20 N2 C19 C16 . . . . -179.3(2) ?
C25 N3 C19 N2 . . . . -0.2(3) ?
C26 N3 C19 N2 . . . . 172.0(2) ?
C25 N3 C19 C16 . . . . 179.0(2) ?
C26 N3 C19 C16 . . . . -8.7(4) ?
C17 C16 C19 N2 . . . . 142.4(3) ?
C15 C16 C19 N2 . . . . -32.3(3) ?
C17 C16 C19 N3 . . . . -36.8(4) ?
C15 C16 C19 N3 . . . . 148.5(2) ?
C19 N2 C20 C21 . . . . 179.5(3) ?
C19 N2 C20 C25 . . . . 0.2(3) ?
N2 C20 C21 C22 . . . . -178.5(3) ?
C25 C20 C21 C22 . . . . 0.6(4) ?
C20 C21 C22 C23 . . . . -0.6(5) ?
C21 C22 C23 C24 . . . . -0.2(5) ?
C22 C23 C24 C25 . . . . 0.8(5) ?
C19 N3 C25 C24 . . . . -179.4(3) ?
C26 N3 C25 C24 . . . . 7.8(4) ?
C19 N3 C25 C20 . . . . 0.4(3) ?
C26 N3 C25 C20 . . . . -172.5(2) ?
C23 C24 C25 N3 . . . . 178.9(3) ?
C23 C24 C25 C20 . . . . -0.8(4) ?
N2 C20 C25 N3 . . . . -0.4(3) ?
C21 C20 C25 N3 . . . . -179.7(2) ?
N2 C20 C25 C24 . . . . 179.4(2) ?
C21 C20 C25 C24 . . . . 0.0(4) ?
C19 N3 C26 C27 . . . . 110.2(3) ?
C25 N3 C26 C27 . . . . -78.7(3) ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30656449
