#------------------------------------------------------------------------------
#$Date: 2017-10-13 11:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201978 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/22/32/2223279.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_2223279
loop_
_publ_author_name
'Song, Wei-Feng'
'Wu, Ying'
'Fan, Yan'
'Wang, Yue'
'Liu, Yu'
_publ_section_title
;
 1,3,5-Tris(N-phenylbenzimidazol-2-yl)benzene methanol solvate
;
_journal_coeditor_code           BH2239
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2461
_journal_paper_doi               10.1107/S1600536809036046
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C45 H30 N6 , C H4 O'
_chemical_formula_moiety         'C45 H30 N6 , C H4 O'
_chemical_formula_sum            'C46 H34 N6 O'
_chemical_formula_weight         686.79
_chemical_name_systematic
;
1,3,5-Tris(N-phenylbenzimidazol-2-yl)benzene methanol solvate
;
_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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.58(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.253(2)
_cell_length_b                   18.692(4)
_cell_length_c                   17.763(4)
_cell_measurement_reflns_used    20230
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.43
_cell_measurement_theta_min      3.2
_cell_volume                     3660.2(14)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'RAPID-AUTO (Rigaku, 1998)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID IP'
_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  0.0575
_diffrn_reflns_av_sigmaI/netI    0.0500
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            35250
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         3.20
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_T_max  0.9858
_exptl_absorpt_correction_T_min  0.9806
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1440
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.138
_refine_diff_density_min         -0.192
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     480
_refine_ls_number_reflns         8285
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.1020
_refine_ls_R_factor_gt           0.0510
_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)+(0.0732P)²+0.0076P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1211
_refine_ls_wR_factor_ref         0.1417
_reflns_number_gt                4831
_reflns_number_total             8285
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bh2239.cif
_cod_data_source_block           I
_cod_original_cell_volume        3660.1(13)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2223279
_cod_database_fobs_code          2223279
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
C C1 0.67816(14) 0.26248(9) 0.59902(9) 0.0395(4) Uani d . 1 . .
C C2 0.76343(16) 0.18804(10) 0.53310(9) 0.0458(4) Uani d . 1 . .
C C3 0.84043(18) 0.15308(11) 0.49281(11) 0.0593(5) Uani d . 1 . .
H H3 0.9179 0.1704 0.4928 0.071 Uiso calc R 1 . .
C C4 0.7980(2) 0.09211(12) 0.45300(12) 0.0679(6) Uani d . 1 . .
H H4 0.8478 0.0678 0.4257 0.081 Uiso calc R 1 . .
C C5 0.6827(2) 0.06613(11) 0.45271(11) 0.0623(6) Uani d . 1 . .
H H5 0.6572 0.0246 0.4253 0.075 Uiso calc R 1 . .
C C6 0.60416(18) 0.09983(10) 0.49185(11) 0.0540(5) Uani d . 1 . .
H H6 0.5264 0.0826 0.4911 0.065 Uiso calc R 1 . .
C C7 0.64802(15) 0.16091(9) 0.53243(9) 0.0431(4) Uani d . 1 . .
C C8 0.46769(15) 0.20601(9) 0.57811(10) 0.0448(4) Uani d . 1 . .
C C9 0.42339(19) 0.14782(11) 0.61197(13) 0.0623(5) Uani d . 1 . .
H H9 0.4751 0.1114 0.6341 0.075 Uiso calc R 1 . .
C C10 0.3007(2) 0.14498(14) 0.61229(15) 0.0766(7) Uani d . 1 . .
H H10 0.2692 0.1057 0.6337 0.092 Uiso calc R 1 . .
C C11 0.2254(2) 0.19923(16) 0.58148(16) 0.0827(8) Uani d . 1 . .
H H11 0.1433 0.1971 0.5830 0.099 Uiso calc R 1 . .
C C12 0.26996(19) 0.25670(14) 0.54838(14) 0.0765(7) Uani d . 1 . .
H H12 0.2184 0.2939 0.5283 0.092 Uiso calc R 1 . .
C C13 0.39177(16) 0.25975(11) 0.54466(11) 0.0580(5) Uani d . 1 . .
H H13 0.4216 0.2976 0.5199 0.070 Uiso calc R 1 . .
C C14 0.47156(15) 0.39957(9) 0.78240(9) 0.0405(4) Uani d . 1 . .
C C15 0.31701(16) 0.38001(11) 0.84005(10) 0.0493(4) Uani d . 1 . .
C C16 0.22712(19) 0.35362(13) 0.87530(13) 0.0697(6) Uani d . 1 . .
H H16 0.2223 0.3053 0.8870 0.084 Uiso calc R 1 . .
C C17 0.1447(2) 0.40314(16) 0.89222(15) 0.0861(8) Uani d . 1 . .
H H17 0.0829 0.3878 0.9161 0.103 Uiso calc R 1 . .
C C18 0.1520(2) 0.47526(16) 0.87438(14) 0.0808(7) Uani d . 1 . .
H H18 0.0937 0.5067 0.8854 0.097 Uiso calc R 1 . .
C C19 0.24308(19) 0.50124(12) 0.84088(12) 0.0654(6) Uani d . 1 . .
H H19 0.2483 0.5496 0.8298 0.078 Uiso calc R 1 . .
C C20 0.32741(16) 0.45222(10) 0.82405(10) 0.0490(5) Uani d . 1 . .
C C21 0.44315(15) 0.27268(9) 0.82388(10) 0.0440(4) Uani d . 1 . .
C C22 0.55981(17) 0.25387(11) 0.85886(11) 0.0539(5) Uani d . 1 . .
H H22 0.6175 0.2888 0.8765 0.065 Uiso calc R 1 . .
C C23 0.5890(2) 0.18240(13) 0.86714(15) 0.0784(7) Uani d . 1 . .
H H23 0.6675 0.1687 0.8897 0.094 Uiso calc R 1 . .
C C24 0.5018(2) 0.13114(13) 0.84194(18) 0.0949(9) Uani d . 1 . .
H H24 0.5219 0.0829 0.8475 0.114 Uiso calc R 1 . .
C C25 0.3868(2) 0.15060(12) 0.80906(16) 0.0817(7) Uani d . 1 . .
H H25 0.3284 0.1156 0.7930 0.098 Uiso calc R 1 . .
C C26 0.35646(18) 0.22138(11) 0.79942(12) 0.0606(5) Uani d . 1 . .
H H26 0.2778 0.2347 0.7765 0.073 Uiso calc R 1 . .
C C27 0.81789(15) 0.50360(9) 0.69485(10) 0.0417(4) Uani d . 1 . .
C C28 0.93525(15) 0.59210(9) 0.73459(10) 0.0473(4) Uani d . 1 . .
C C29 1.00798(17) 0.64426(11) 0.77757(12) 0.0608(5) Uani d . 1 . .
H H29 1.0202 0.6451 0.8309 0.073 Uiso calc R 1 . .
C C30 1.0609(2) 0.69445(12) 0.73781(14) 0.0711(6) Uani d . 1 . .
H H30 1.1105 0.7293 0.7652 0.085 Uiso calc R 1 . .
C C31 1.04256(19) 0.69455(12) 0.65845(14) 0.0702(6) Uani d . 1 . .
H H31 1.0788 0.7300 0.6340 0.084 Uiso calc R 1 . .
C C32 0.97182(17) 0.64332(11) 0.61455(12) 0.0584(5) Uani d . 1 . .
H H32 0.9596 0.6429 0.5612 0.070 Uiso calc R 1 . .
C C33 0.92006(15) 0.59245(9) 0.65505(10) 0.0464(4) Uani d . 1 . .
C C34 0.79088(15) 0.52221(9) 0.55055(10) 0.0446(4) Uani d . 1 . .
C C35 0.6804(2) 0.55176(12) 0.52083(12) 0.0724(6) Uani d . 1 . .
H H35 0.6375 0.5760 0.5525 0.087 Uiso calc R 1 . .
C C36 0.6330(2) 0.54512(14) 0.44293(14) 0.0873(8) Uani d . 1 . .
H H36 0.5576 0.5649 0.4222 0.105 Uiso calc R 1 . .
C C37 0.6958(2) 0.51002(13) 0.39669(13) 0.0755(7) Uani d . 1 . .
H H37 0.6653 0.5077 0.3441 0.091 Uiso calc R 1 . .
C C38 0.8029(2) 0.47839(15) 0.42712(13) 0.0808(7) Uani d . 1 . .
H H38 0.8443 0.4527 0.3956 0.097 Uiso calc R 1 . .
C C39 0.85137(18) 0.48410(13) 0.50520(11) 0.0637(6) Uani d . 1 . .
H H39 0.9246 0.4620 0.5262 0.076 Uiso calc R 1 . .
C C40 0.66199(14) 0.32475(9) 0.64708(9) 0.0388(4) Uani d . 1 . .
C C41 0.57686(15) 0.32759(9) 0.69462(9) 0.0402(4) Uani d . 1 . .
H H41 0.5252 0.2890 0.6962 0.048 Uiso calc R 1 . .
C C42 0.56899(14) 0.38813(9) 0.73976(9) 0.0392(4) Uani d . 1 . .
C C43 0.64966(15) 0.44444(9) 0.73921(9) 0.0421(4) Uani d . 1 . .
H H43 0.6464 0.4840 0.7705 0.051 Uiso calc R 1 . .
C C44 0.73500(14) 0.44234(9) 0.69252(9) 0.0405(4) Uani d . 1 . .
C C45 0.73934(15) 0.38286(9) 0.64583(9) 0.0420(4) Uani d . 1 . .
H H45 0.7947 0.3819 0.6133 0.050 Uiso calc R 1 . .
C C46 0.0678(2) 0.15090(15) 0.15807(17) 0.0937(8) Uani d . 1 . .
H H46A 0.1492 0.1359 0.1572 0.141 Uiso calc R 1 . .
H H46B 0.0246 0.1122 0.1759 0.141 Uiso calc R 1 . .
H H46C 0.0700 0.1911 0.1919 0.141 Uiso calc R 1 . .
N N1 0.78056(12) 0.25108(8) 0.57557(8) 0.0449(4) Uani d . 1 . .
N N2 0.59401(12) 0.20906(7) 0.57505(8) 0.0413(3) Uani d . 1 . .
N N3 0.41101(12) 0.34643(8) 0.81320(8) 0.0439(3) Uani d . 1 . .
N N4 0.42540(13) 0.46350(8) 0.78866(8) 0.0478(4) Uani d . 1 . .
N N5 0.86992(13) 0.53606(8) 0.75867(8) 0.0470(4) Uani d . 1 . .
N N6 0.84508(12) 0.53411(8) 0.63005(8) 0.0444(4) Uani d . 1 . .
O O 0.00881(14) 0.17053(11) 0.08356(10) 0.0876(5) Uani d . 1 . .
H H0 -0.0508 0.1950 0.0860 0.131 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'
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
N1 C1 N2 . . 111.94(14) ?
N1 C1 C40 . . 121.80(15) ?
N2 C1 C40 . . 126.23(15) ?
N1 C2 C7 . . 109.91(15) ?
N1 C2 C3 . . 130.03(17) ?
C7 C2 C3 . . 120.03(17) ?
C4 C3 C2 . . 117.74(19) ?
C4 C3 H3 . . 121.1 ?
C2 C3 H3 . . 121.1 ?
C3 C4 C5 . . 121.40(19) ?
C3 C4 H4 . . 119.3 ?
C5 C4 H4 . . 119.3 ?
C6 C5 C4 . . 122.13(19) ?
C6 C5 H5 . . 118.9 ?
C4 C5 H5 . . 118.9 ?
C5 C6 C7 . . 116.12(18) ?
C5 C6 H6 . . 121.9 ?
C7 C6 H6 . . 121.9 ?
C6 C7 N2 . . 131.78(17) ?
C6 C7 C2 . . 122.57(17) ?
N2 C7 C2 . . 105.56(14) ?
C13 C8 C9 . . 121.05(18) ?
C13 C8 N2 . . 119.30(17) ?
C9 C8 N2 . . 119.61(16) ?
C10 C9 C8 . . 118.6(2) ?
C10 C9 H9 . . 120.7 ?
C8 C9 H9 . . 120.7 ?
C11 C10 C9 . . 120.7(2) ?
C11 C10 H10 . . 119.7 ?
C9 C10 H10 . . 119.7 ?
C10 C11 C12 . . 120.3(2) ?
C10 C11 H11 . . 119.9 ?
C12 C11 H11 . . 119.9 ?
C11 C12 C13 . . 120.3(2) ?
C11 C12 H12 . . 119.9 ?
C13 C12 H12 . . 119.9 ?
C8 C13 C12 . . 119.0(2) ?
C8 C13 H13 . . 120.5 ?
C12 C13 H13 . . 120.5 ?
N4 C14 N3 . . 112.69(15) ?
N4 C14 C42 . . 121.61(15) ?
N3 C14 C42 . . 125.42(15) ?
C16 C15 C20 . . 122.57(18) ?
C16 C15 N3 . . 131.95(19) ?
C20 C15 N3 . . 105.47(16) ?
C15 C16 C17 . . 116.3(2) ?
C15 C16 H16 . . 121.9 ?
C17 C16 H16 . . 121.9 ?
C16 C17 C18 . . 121.7(2) ?
C16 C17 H17 . . 119.2 ?
C18 C17 H17 . . 119.2 ?
C19 C18 C17 . . 121.7(2) ?
C19 C18 H18 . . 119.2 ?
C17 C18 H18 . . 119.2 ?
C18 C19 C20 . . 117.4(2) ?
C18 C19 H19 . . 121.3 ?
C20 C19 H19 . . 121.3 ?
C15 C20 N4 . . 110.29(15) ?
C15 C20 C19 . . 120.39(19) ?
N4 C20 C19 . . 129.27(19) ?
C26 C21 C22 . . 120.99(17) ?
C26 C21 N3 . . 119.12(16) ?
C22 C21 N3 . . 119.88(16) ?
C23 C22 C21 . . 118.72(19) ?
C23 C22 H22 . . 120.6 ?
C21 C22 H22 . . 120.6 ?
C22 C23 C24 . . 120.0(2) ?
C22 C23 H23 . . 120.0 ?
C24 C23 H23 . . 120.0 ?
C25 C24 C23 . . 120.5(2) ?
C25 C24 H24 . . 119.7 ?
C23 C24 H24 . . 119.7 ?
C24 C25 C26 . . 120.3(2) ?
C24 C25 H25 . . 119.8 ?
C26 C25 H25 . . 119.8 ?
C25 C26 C21 . . 119.42(19) ?
C25 C26 H26 . . 120.3 ?
C21 C26 H26 . . 120.3 ?
N5 C27 N6 . . 113.30(15) ?
N5 C27 C44 . . 123.57(16) ?
N6 C27 C44 . . 123.10(14) ?
C33 C28 N5 . . 110.53(15) ?
C33 C28 C29 . . 119.45(18) ?
N5 C28 C29 . . 130.02(17) ?
C30 C29 C28 . . 117.4(2) ?
C30 C29 H29 . . 121.3 ?
C28 C29 H29 . . 121.3 ?
C29 C30 C31 . . 122.09(19) ?
C29 C30 H30 . . 119.0 ?
C31 C30 H30 . . 119.0 ?
C32 C31 C30 . . 121.7(2) ?
C32 C31 H31 . . 119.2 ?
C30 C31 H31 . . 119.2 ?
C31 C32 C33 . . 115.9(2) ?
C31 C32 H32 . . 122.1 ?
C33 C32 H32 . . 122.1 ?
C28 C33 C32 . . 123.47(17) ?
C28 C33 N6 . . 105.26(15) ?
C32 C33 N6 . . 131.27(17) ?
C39 C34 C35 . . 120.61(17) ?
C39 C34 N6 . . 119.98(16) ?
C35 C34 N6 . . 119.37(17) ?
C34 C35 C36 . . 119.2(2) ?
C34 C35 H35 . . 120.4 ?
C36 C35 H35 . . 120.4 ?
C37 C36 C35 . . 120.4(2) ?
C37 C36 H36 . . 119.8 ?
C35 C36 H36 . . 119.8 ?
C38 C37 C36 . . 120.0(2) ?
C38 C37 H37 . . 120.0 ?
C36 C37 H37 . . 120.0 ?
C37 C38 C39 . . 120.3(2) ?
C37 C38 H38 . . 119.8 ?
C39 C38 H38 . . 119.8 ?
C34 C39 C38 . . 119.4(2) ?
C34 C39 H39 . . 120.3 ?
C38 C39 H39 . . 120.3 ?
C45 C40 C41 . . 119.02(15) ?
C45 C40 C1 . . 117.07(15) ?
C41 C40 C1 . . 123.89(15) ?
C40 C41 C42 . . 120.39(15) ?
C40 C41 H41 . . 119.8 ?
C42 C41 H41 . . 119.8 ?
C43 C42 C41 . . 119.42(16) ?
C43 C42 C14 . . 116.70(15) ?
C41 C42 C14 . . 123.57(15) ?
C44 C43 C42 . . 120.85(16) ?
C44 C43 H43 . . 119.6 ?
C42 C43 H43 . . 119.6 ?
C43 C44 C45 . . 119.25(15) ?
C43 C44 C27 . . 118.10(15) ?
C45 C44 C27 . . 122.66(16) ?
C44 C45 C40 . . 121.01(16) ?
C44 C45 H45 . . 119.5 ?
C40 C45 H45 . . 119.5 ?
O C46 H46A . . 109.5 ?
O C46 H46B . . 109.5 ?
H46A C46 H46B . . 109.5 ?
O C46 H46C . . 109.5 ?
H46A C46 H46C . . 109.5 ?
H46B C46 H46C . . 109.5 ?
C1 N1 C2 . . 105.86(14) ?
C1 N2 C7 . . 106.72(14) ?
C1 N2 C8 . . 129.74(14) ?
C7 N2 C8 . . 122.62(13) ?
C14 N3 C15 . . 106.30(14) ?
C14 N3 C21 . . 128.04(15) ?
C15 N3 C21 . . 125.35(15) ?
C14 N4 C20 . . 105.23(15) ?
C27 N5 C28 . . 104.64(14) ?
C27 N6 C33 . . 106.26(14) ?
C27 N6 C34 . . 129.54(14) ?
C33 N6 C34 . . 122.91(14) ?
C46 O H0 . . 109.5 ?
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
C1 N1 . 1.319(2) ?
C1 N2 . 1.383(2) ?
C1 C40 . 1.476(2) ?
C2 N1 . 1.392(2) ?
C2 C7 . 1.392(2) ?
C2 C3 . 1.393(3) ?
C3 C4 . 1.375(3) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.385(3) ?
C4 H4 . 0.9300 ?
C5 C6 . 1.381(3) ?
C5 H5 . 0.9300 ?
C6 C7 . 1.387(2) ?
C6 H6 . 0.9300 ?
C7 N2 . 1.392(2) ?
C8 C13 . 1.374(3) ?
C8 C9 . 1.383(3) ?
C8 N2 . 1.434(2) ?
C9 C10 . 1.383(3) ?
C9 H9 . 0.9300 ?
C10 C11 . 1.364(4) ?
C10 H10 . 0.9300 ?
C11 C12 . 1.367(3) ?
C11 H11 . 0.9300 ?
C12 C13 . 1.387(3) ?
C12 H12 . 0.9300 ?
C13 H13 . 0.9300 ?
C14 N4 . 1.316(2) ?
C14 N3 . 1.378(2) ?
C14 C42 . 1.468(2) ?
C15 C16 . 1.383(3) ?
C15 C20 . 1.389(3) ?
C15 N3 . 1.394(2) ?
C16 C17 . 1.385(3) ?
C16 H16 . 0.9300 ?
C17 C18 . 1.391(4) ?
C17 H17 . 0.9300 ?
C18 C19 . 1.373(3) ?
C18 H18 . 0.9300 ?
C19 C20 . 1.394(3) ?
C19 H19 . 0.9300 ?
C20 N4 . 1.391(2) ?
C21 C26 . 1.375(3) ?
C21 C22 . 1.380(2) ?
C21 N3 . 1.428(2) ?
C22 C23 . 1.377(3) ?
C22 H22 . 0.9300 ?
C23 C24 . 1.381(3) ?
C23 H23 . 0.9300 ?
C24 C25 . 1.357(3) ?
C24 H24 . 0.9300 ?
C25 C26 . 1.369(3) ?
C25 H25 . 0.9300 ?
C26 H26 . 0.9300 ?
C27 N5 . 1.315(2) ?
C27 N6 . 1.373(2) ?
C27 C44 . 1.472(2) ?
C28 C33 . 1.389(3) ?
C28 N5 . 1.395(2) ?
C28 C29 . 1.397(2) ?
C29 C30 . 1.379(3) ?
C29 H29 . 0.9300 ?
C30 C31 . 1.383(3) ?
C30 H30 . 0.9300 ?
C31 C32 . 1.382(3) ?
C31 H31 . 0.9300 ?
C32 C33 . 1.389(3) ?
C32 H32 . 0.9300 ?
C33 N6 . 1.396(2) ?
C34 C39 . 1.356(3) ?
C34 C35 . 1.366(3) ?
C34 N6 . 1.439(2) ?
C35 C36 . 1.385(3) ?
C35 H35 . 0.9300 ?
C36 C37 . 1.356(4) ?
C36 H36 . 0.9300 ?
C37 C38 . 1.354(3) ?
C37 H37 . 0.9300 ?
C38 C39 . 1.389(3) ?
C38 H38 . 0.9300 ?
C39 H39 . 0.9300 ?
C40 C45 . 1.395(2) ?
C40 C41 . 1.400(2) ?
C41 C42 . 1.400(2) ?
C41 H41 . 0.9300 ?
C42 C43 . 1.391(2) ?
C43 C44 . 1.390(2) ?
C43 H43 . 0.9300 ?
C44 C45 . 1.394(2) ?
C45 H45 . 0.9300 ?
C46 O . 1.405(3) ?
C46 H46A . 0.9600 ?
C46 H46B . 0.9600 ?
C46 H46C . 0.9600 ?
O H0 . 0.8200 ?
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
O H0 N1 4_465 0.82 2.12 2.936(2) 170.4 y
C25 H25 N5 2_646 0.93 2.69 3.603(3) 169.0 y
C37 H37 N4 3_666 0.93 2.43 3.338(3) 164.1 y
C32 H32 O 2_655 0.93 2.71 3.605(3) 160.6 y
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30655870
