#------------------------------------------------------------------------------
#$Date: 2025-08-19 17:49:58 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301806 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/23/06/2230601.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_2230601
loop_
_publ_author_name
'Ge, Chunhua'
'Zhang, Rui'
'Zhang, Xiangdong'
'Li, Su'
_publ_section_title
;
 1-Benzyl-2-phenyl-1H-benzimidazole--4,4'-(cyclohexane-1,1-diyl)diphenol
 (1/1)
;
_journal_coeditor_code           CV5112
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1829
_journal_paper_doi               10.1107/S1600536811024007
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C20 H16 N2, C18 H20 O2'
_chemical_formula_moiety         'C20 H16 N2, C18 H20 O2'
_chemical_formula_sum            'C38 H36 N2 O2'
_chemical_formula_weight         552.69
_chemical_name_systematic
;
1-Benzyl-2-phenyl-1H-benzimidazole--4,4'-(cyclohexane-1,1-diyl)diphenol
(1/1)
;
_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                102.518(5)
_cell_angle_beta                 94.156(5)
_cell_angle_gamma                108.605(5)
_cell_formula_units_Z            2
_cell_length_a                   10.448(3)
_cell_length_b                   10.853(3)
_cell_length_c                   14.462(4)
_cell_measurement_reflns_used    184
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.64
_cell_measurement_theta_min      2.51
_cell_volume                     1499.4(7)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008), PLATON (Spek, 2009) and WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'φ and 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  0.0232
_diffrn_reflns_av_sigmaI/netI    0.0553
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8312
_diffrn_reflns_theta_full        26.04
_diffrn_reflns_theta_max         26.04
_diffrn_reflns_theta_min         1.46
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_correction_T_min  0.982
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             588
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.192
_refine_diff_density_min         -0.195
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         5714
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.1056
_refine_ls_R_factor_gt           0.0691
_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)+(0.0378P)²+0.5518P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1258
_refine_ls_wR_factor_ref         0.1400
_reflns_number_gt                3748
_reflns_number_total             5714
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            cv5112.cif
_cod_data_source_block           I
_cod_original_cell_volume        1499.5(7)
_cod_database_code               2230601
_cod_database_fobs_code          2230601
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_symmetry_multiplicity
_atom_site_disorder_assembly
_atom_site_disorder_group
N N2 0.0175(2) 0.4318(2) 0.19242(13) 0.0456(5) Uani d . 1 1 . .
O O1 0.1024(2) 0.47607(17) 0.37964(12) 0.0580(5) Uani d . 1 1 . .
H H1 0.0730 0.4737 0.3249 0.087 Uiso calc R 1 1 . .
C C4 0.2918(2) 1.1141(2) 0.57332(18) 0.0468(6) Uani d . 1 1 . .
C C16 0.1443(2) 0.6055(2) 0.43496(17) 0.0445(6) Uani d . 1 1 . .
C C13 0.2359(2) 0.8657(2) 0.55696(17) 0.0439(6) Uani d . 1 1 . .
O O2 0.3146(2) 1.3869(2) 0.40445(16) 0.0745(6) Uani d . 1 1 . .
H H2 0.2436 1.4035 0.3989 0.112 Uiso calc R 1 1 . .
C C7 0.2832(2) 1.0050(3) 0.62764(17) 0.0480(6) Uani d . 1 1 . .
C C2 0.1855(3) 1.2431(3) 0.49660(19) 0.0557(7) Uani d . 1 1 . .
H H2A 0.1089 1.2661 0.4837 0.067 Uiso calc R 1 1 . .
C C18 0.2299(3) 0.7534(3) 0.59002(18) 0.0566(7) Uani d . 1 1 . .
H H18 0.2573 0.7651 0.6549 0.068 Uiso calc R 1 1 . .
C C14 0.1943(3) 0.8422(3) 0.45984(18) 0.0501(7) Uani d . 1 1 . .
H H14 0.1971 0.9145 0.4344 0.060 Uiso calc R 1 1 . .
C C15 0.1486(3) 0.7141(3) 0.39961(18) 0.0531(7) Uani d . 1 1 . .
H H15 0.1205 0.7015 0.3347 0.064 Uiso calc R 1 1 . .
C C1 0.3033(3) 1.2990(3) 0.46111(18) 0.0524(7) Uani d . 1 1 . .
C C5 0.4091(3) 1.1736(3) 0.5369(2) 0.0600(8) Uani d . 1 1 . .
H H5 0.4861 1.1509 0.5494 0.072 Uiso calc R 1 1 . .
C C17 0.1853(3) 0.6261(3) 0.53100(18) 0.0551(7) Uani d . 1 1 . .
H H17 0.1829 0.5535 0.5561 0.066 Uiso calc R 1 1 . .
C C3 0.1813(3) 1.1523(3) 0.55157(19) 0.0532(7) Uani d . 1 1 . .
H H3 0.1007 1.1156 0.5748 0.064 Uiso calc R 1 1 . .
C C8 0.1806(3) 1.0029(3) 0.69993(19) 0.0614(8) Uani d . 1 1 . .
H H8A 0.0931 0.9937 0.6662 0.074 Uiso calc R 1 1 . .
H H8B 0.1678 0.9245 0.7250 0.074 Uiso calc R 1 1 . .
C C12 0.4235(3) 1.0307(3) 0.6858(2) 0.0631(8) Uani d . 1 1 . .
H H12A 0.4185 0.9541 0.7115 0.076 Uiso calc R 1 1 . .
H H12B 0.4917 1.0389 0.6433 0.076 Uiso calc R 1 1 . .
C C6 0.4154(3) 1.2649(3) 0.4827(2) 0.0644(8) Uani d . 1 1 . .
H H6 0.4964 1.3037 0.4606 0.077 Uiso calc R 1 1 . .
C C9 0.2249(4) 1.1275(3) 0.7835(2) 0.0811(10) Uani d . 1 1 . .
H H9A 0.2286 1.2054 0.7599 0.097 Uiso calc R 1 1 . .
H H9B 0.1584 1.1172 0.8273 0.097 Uiso calc R 1 1 . .
C C11 0.4678(3) 1.1575(3) 0.7681(2) 0.0827(10) Uani d . 1 1 . .
H H11A 0.5558 1.1692 0.8025 0.099 Uiso calc R 1 1 . .
H H11B 0.4779 1.2351 0.7425 0.099 Uiso calc R 1 1 . .
C C10 0.3643(4) 1.1491(4) 0.8364(2) 0.0944(12) Uani d . 1 1 . .
H H10A 0.3933 1.2316 0.8871 0.113 Uiso calc R 1 1 . .
H H10B 0.3586 1.0753 0.8655 0.113 Uiso calc R 1 1 . .
N N1 -0.07922(19) 0.33432(19) 0.04038(13) 0.0413(5) Uani d . 1 1 . .
C C25 -0.0994(2) 0.3712(2) 0.13303(16) 0.0404(6) Uani d . 1 1 . .
C C33 -0.1767(2) 0.1317(2) -0.09418(17) 0.0426(6) Uani d . 1 1 . .
C C24 0.1194(2) 0.4352(2) 0.13605(18) 0.0432(6) Uani d . 1 1 . .
C C19 0.0607(3) 0.3762(2) 0.04057(17) 0.0424(6) Uani d . 1 1 . .
C C31 -0.2442(3) 0.4599(3) 0.23510(17) 0.0543(7) Uani d . 1 1 . .
H H31 -0.1693 0.5385 0.2583 0.065 Uiso calc R 1 1 . .
C C32 -0.1785(3) 0.2693(2) -0.04718(17) 0.0483(6) Uani d . 1 1 . .
H H32A -0.1588 0.3253 -0.0920 0.058 Uiso calc R 1 1 . .
H H32B -0.2692 0.2614 -0.0320 0.058 Uiso calc R 1 1 . .
C C26 -0.2322(2) 0.3557(3) 0.16609(17) 0.0454(6) Uani d . 1 1 . .
C C27 -0.3451(3) 0.2390(3) 0.1330(2) 0.0581(7) Uani d . 1 1 . .
H H27 -0.3386 0.1673 0.0873 0.070 Uiso calc R 1 1 . .
C C34 -0.1608(3) 0.0442(3) -0.04193(19) 0.0553(7) Uani d . 1 1 . .
H H34 -0.1518 0.0694 0.0246 0.066 Uiso calc R 1 1 . .
C C20 0.1377(3) 0.3717(3) -0.0330(2) 0.0561(7) Uani d . 1 1 . .
H H20 0.0974 0.3337 -0.0967 0.067 Uiso calc R 1 1 . .
C C38 -0.1905(3) 0.0911(3) -0.19258(19) 0.0587(7) Uani d . 1 1 . .
H H38 -0.2022 0.1483 -0.2293 0.070 Uiso calc R 1 1 . .
C C23 0.2607(3) 0.4865(3) 0.1614(2) 0.0598(8) Uani d . 1 1 . .
H H23 0.3016 0.5230 0.2251 0.072 Uiso calc R 1 1 . .
C C36 -0.1697(3) -0.1183(3) -0.1844(3) 0.0725(9) Uani d . 1 1 . .
H H36 -0.1657 -0.2015 -0.2148 0.087 Uiso calc R 1 1 . .
C C30 -0.3654(3) 0.4488(3) 0.2699(2) 0.0656(8) Uani d . 1 1 . .
H H30 -0.3721 0.5196 0.3165 0.079 Uiso calc R 1 1 . .
C C35 -0.1581(3) -0.0805(3) -0.0871(2) 0.0673(8) Uani d . 1 1 . .
H H35 -0.1483 -0.1390 -0.0510 0.081 Uiso calc R 1 1 . .
C C37 -0.1872(3) -0.0328(3) -0.2369(2) 0.0742(9) Uani d . 1 1 . .
H H37 -0.1970 -0.0589 -0.3034 0.089 Uiso calc R 1 1 . .
C C22 0.3371(3) 0.4812(3) 0.0887(3) 0.0704(9) Uani d . 1 1 . .
H H22 0.4319 0.5152 0.1035 0.084 Uiso calc R 1 1 . .
C C21 0.2769(3) 0.4265(3) -0.0069(3) 0.0708(9) Uani d . 1 1 . .
H H21 0.3325 0.4271 -0.0543 0.085 Uiso calc R 1 1 . .
C C29 -0.4765(3) 0.3332(4) 0.2357(2) 0.0748(9) Uani d . 1 1 . .
H H29 -0.5586 0.3257 0.2590 0.090 Uiso calc R 1 1 . .
C C28 -0.4667(3) 0.2288(3) 0.1675(2) 0.0713(9) Uani d . 1 1 . .
H H28 -0.5422 0.1508 0.1443 0.086 Uiso calc R 1 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
C25 N2 C24 . . 105.9(2) ?
C16 O1 H1 . . 109.5 ?
C3 C4 C5 . . 115.6(3) ?
C3 C4 C7 . . 122.6(2) ?
C5 C4 C7 . . 121.7(2) ?
O1 C16 C17 . . 117.2(2) ?
O1 C16 C15 . . 123.8(2) ?
C17 C16 C15 . . 118.9(2) ?
C14 C13 C18 . . 116.0(2) ?
C14 C13 C7 . . 124.1(2) ?
C18 C13 C7 . . 119.9(2) ?
C1 O2 H2 . . 109.5 ?
C13 C7 C4 . . 110.2(2) ?
C13 C7 C12 . . 109.1(2) ?
C4 C7 C12 . . 110.9(2) ?
C13 C7 C8 . . 107.9(2) ?
C4 C7 C8 . . 111.6(2) ?
C12 C7 C8 . . 106.9(2) ?
C1 C2 C3 . . 120.0(3) ?
C1 C2 H2A . . 120.0 ?
C3 C2 H2A . . 120.0 ?
C17 C18 C13 . . 122.7(2) ?
C17 C18 H18 . . 118.7 ?
C13 C18 H18 . . 118.7 ?
C15 C14 C13 . . 121.8(2) ?
C15 C14 H14 . . 119.1 ?
C13 C14 H14 . . 119.1 ?
C16 C15 C14 . . 120.4(2) ?
C16 C15 H15 . . 119.8 ?
C14 C15 H15 . . 119.8 ?
O2 C1 C6 . . 117.8(3) ?
O2 C1 C2 . . 123.5(3) ?
C6 C1 C2 . . 118.7(3) ?
C6 C5 C4 . . 122.4(3) ?
C6 C5 H5 . . 118.8 ?
C4 C5 H5 . . 118.8 ?
C18 C17 C16 . . 120.1(3) ?
C18 C17 H17 . . 120.0 ?
C16 C17 H17 . . 120.0 ?
C4 C3 C2 . . 122.8(3) ?
C4 C3 H3 . . 118.6 ?
C2 C3 H3 . . 118.6 ?
C9 C8 C7 . . 114.1(2) ?
C9 C8 H8A . . 108.7 ?
C7 C8 H8A . . 108.7 ?
C9 C8 H8B . . 108.7 ?
C7 C8 H8B . . 108.7 ?
H8A C8 H8B . . 107.6 ?
C11 C12 C7 . . 112.4(2) ?
C11 C12 H12A . . 109.1 ?
C7 C12 H12A . . 109.1 ?
C11 C12 H12B . . 109.1 ?
C7 C12 H12B . . 109.1 ?
H12A C12 H12B . . 107.8 ?
C1 C6 C5 . . 120.6(3) ?
C1 C6 H6 . . 119.7 ?
C5 C6 H6 . . 119.7 ?
C10 C9 C8 . . 110.7(3) ?
C10 C9 H9A . . 109.5 ?
C8 C9 H9A . . 109.5 ?
C10 C9 H9B . . 109.5 ?
C8 C9 H9B . . 109.5 ?
H9A C9 H9B . . 108.1 ?
C10 C11 C12 . . 111.0(3) ?
C10 C11 H11A . . 109.4 ?
C12 C11 H11A . . 109.4 ?
C10 C11 H11B . . 109.4 ?
C12 C11 H11B . . 109.4 ?
H11A C11 H11B . . 108.0 ?
C11 C10 C9 . . 110.3(3) ?
C11 C10 H10A . . 109.6 ?
C9 C10 H10A . . 109.6 ?
C11 C10 H10B . . 109.6 ?
C9 C10 H10B . . 109.6 ?
H10A C10 H10B . . 108.1 ?
C25 N1 C19 . . 107.00(18) ?
C25 N1 C32 . . 129.9(2) ?
C19 N1 C32 . . 123.0(2) ?
N2 C25 N1 . . 111.9(2) ?
N2 C25 C26 . . 121.9(2) ?
N1 C25 C26 . . 126.0(2) ?
C34 C33 C38 . . 118.2(3) ?
C34 C33 C32 . . 122.2(2) ?
C38 C33 C32 . . 119.6(2) ?
N2 C24 C23 . . 130.2(2) ?
N2 C24 C19 . . 109.5(2) ?
C23 C24 C19 . . 120.3(2) ?
C20 C19 N1 . . 131.8(2) ?
C20 C19 C24 . . 122.5(2) ?
N1 C19 C24 . . 105.7(2) ?
C30 C31 C26 . . 120.9(3) ?
C30 C31 H31 . . 119.6 ?
C26 C31 H31 . . 119.6 ?
N1 C32 C33 . . 112.5(2) ?
N1 C32 H32A . . 109.1 ?
C33 C32 H32A . . 109.1 ?
N1 C32 H32B . . 109.1 ?
C33 C32 H32B . . 109.1 ?
H32A C32 H32B . . 107.8 ?
C31 C26 C27 . . 118.5(2) ?
C31 C26 C25 . . 118.8(2) ?
C27 C26 C25 . . 122.7(2) ?
C28 C27 C26 . . 120.4(3) ?
C28 C27 H27 . . 119.8 ?
C26 C27 H27 . . 119.8 ?
C33 C34 C35 . . 120.7(3) ?
C33 C34 H34 . . 119.6 ?
C35 C34 H34 . . 119.6 ?
C21 C20 C19 . . 116.4(3) ?
C21 C20 H20 . . 121.8 ?
C19 C20 H20 . . 121.8 ?
C37 C38 C33 . . 120.6(3) ?
C37 C38 H38 . . 119.7 ?
C33 C38 H38 . . 119.7 ?
C22 C23 C24 . . 117.2(3) ?
C22 C23 H23 . . 121.4 ?
C24 C23 H23 . . 121.4 ?
C35 C36 C37 . . 119.3(3) ?
C35 C36 H36 . . 120.3 ?
C37 C36 H36 . . 120.3 ?
C29 C30 C31 . . 119.9(3) ?
C29 C30 H30 . . 120.1 ?
C31 C30 H30 . . 120.1 ?
C36 C35 C34 . . 120.4(3) ?
C36 C35 H35 . . 119.8 ?
C34 C35 H35 . . 119.8 ?
C36 C37 C38 . . 120.7(3) ?
C36 C37 H37 . . 119.6 ?
C38 C37 H37 . . 119.6 ?
C23 C22 C21 . . 121.9(3) ?
C23 C22 H22 . . 119.1 ?
C21 C22 H22 . . 119.1 ?
C20 C21 C22 . . 121.7(3) ?
C20 C21 H21 . . 119.2 ?
C22 C21 H21 . . 119.2 ?
C28 C29 C30 . . 120.1(3) ?
C28 C29 H29 . . 120.0 ?
C30 C29 H29 . . 120.0 ?
C29 C28 C27 . . 120.2(3) ?
C29 C28 H28 . . 119.9 ?
C27 C28 H28 . . 119.9 ?
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
N2 C25 . 1.323(3) ?
N2 C24 . 1.383(3) ?
O1 C16 . 1.369(3) ?
O1 H1 . 0.8200 ?
C4 C3 . 1.383(3) ?
C4 C5 . 1.391(3) ?
C4 C7 . 1.541(4) ?
C16 C17 . 1.372(3) ?
C16 C15 . 1.373(3) ?
C13 C14 . 1.383(3) ?
C13 C18 . 1.388(3) ?
C13 C7 . 1.534(3) ?
O2 C1 . 1.369(3) ?
O2 H2 . 0.8200 ?
C7 C12 . 1.547(3) ?
C7 C8 . 1.549(3) ?
C2 C1 . 1.377(4) ?
C2 C3 . 1.386(4) ?
C2 H2A . 0.9300 ?
C18 C17 . 1.369(3) ?
C18 H18 . 0.9300 ?
C14 C15 . 1.382(3) ?
C14 H14 . 0.9300 ?
C15 H15 . 0.9300 ?
C1 C6 . 1.371(4) ?
C5 C6 . 1.380(4) ?
C5 H5 . 0.9300 ?
C17 H17 . 0.9300 ?
C3 H3 . 0.9300 ?
C8 C9 . 1.522(4) ?
C8 H8A . 0.9700 ?
C8 H8B . 0.9700 ?
C12 C11 . 1.527(4) ?
C12 H12A . 0.9700 ?
C12 H12B . 0.9700 ?
C6 H6 . 0.9300 ?
C9 C10 . 1.518(5) ?
C9 H9A . 0.9700 ?
C9 H9B . 0.9700 ?
C11 C10 . 1.511(5) ?
C11 H11A . 0.9700 ?
C11 H11B . 0.9700 ?
C10 H10A . 0.9700 ?
C10 H10B . 0.9700 ?
N1 C25 . 1.365(3) ?
N1 C19 . 1.385(3) ?
N1 C32 . 1.460(3) ?
C25 C26 . 1.471(3) ?
C33 C34 . 1.376(4) ?
C33 C38 . 1.378(3) ?
C33 C32 . 1.507(3) ?
C24 C23 . 1.391(3) ?
C24 C19 . 1.391(3) ?
C19 C20 . 1.381(3) ?
C31 C30 . 1.376(4) ?
C31 C26 . 1.382(4) ?
C31 H31 . 0.9300 ?
C32 H32A . 0.9700 ?
C32 H32B . 0.9700 ?
C26 C27 . 1.388(3) ?
C27 C28 . 1.379(4) ?
C27 H27 . 0.9300 ?
C34 C35 . 1.379(4) ?
C34 H34 . 0.9300 ?
C20 C21 . 1.372(4) ?
C20 H20 . 0.9300 ?
C38 C37 . 1.372(4) ?
C38 H38 . 0.9300 ?
C23 C22 . 1.367(4) ?
C23 H23 . 0.9300 ?
C36 C35 . 1.362(4) ?
C36 C37 . 1.364(5) ?
C36 H36 . 0.9300 ?
C30 C29 . 1.373(4) ?
C30 H30 . 0.9300 ?
C35 H35 . 0.9300 ?
C37 H37 . 0.9300 ?
C22 C21 . 1.393(4) ?
C22 H22 . 0.9300 ?
C21 H21 . 0.9300 ?
C29 C28 . 1.368(4) ?
C29 H29 . 0.9300 ?
C28 H28 . 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_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O1 H1 N2 . 0.82 1.87 2.677(3) 166
O2 H2 O1 1_565 0.82 1.91 2.718(3) 168
C29 H29 O2 1_445 0.93 2.64 3.467(4) 148
C32 H32A Cg 2_565 0.97 2.77 3.403(4) 123
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30656754
2 PubChem 139081365
