#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/23/2222354.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_2222354
loop_
_publ_author_name
'Liu, Ting'
_publ_section_title
;
 2-p-Tolyl-1-p-tolylmethyl-1H-benzimidazole
;
_journal_coeditor_code           HK2704
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1688
_journal_paper_doi               10.1107/S1600536809021175
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C22 H20 N2'
_chemical_formula_moiety         'C22 H20 N2'
_chemical_formula_sum            'C22 H20 N2'
_chemical_formula_weight         312.40
_chemical_name_systematic
;
2-p-Tolyl-1-p-tolylmethyl-1H-benzimidazole
;
_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                84.12(3)
_cell_angle_beta                 81.44(3)
_cell_angle_gamma                75.87(3)
_cell_formula_units_Z            4
_cell_length_a                   9.7046(19)
_cell_length_b                   10.457(2)
_cell_length_c                   17.825(4)
_cell_measurement_reflns_used    2562
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.01
_cell_volume                     1730.5(7)
_computing_cell_refinement       'CrystalClear (Rigaku, 2005)'
_computing_data_collection       'CrystalClear (Rigaku, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku, 2005)'
_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      294(2)
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku SCXmini'
_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  0.0565
_diffrn_reflns_av_sigmaI/netI    0.0751
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            16221
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.01
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_T_max  0.988
_exptl_absorpt_correction_T_min  0.984
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2005)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.199
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.228
_refine_diff_density_min         -0.162
_refine_ls_extinction_coef       0.0175(19)
_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   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     434
_refine_ls_number_reflns         6773
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.1273
_refine_ls_R_factor_gt           0.0653
_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)+(0.0746P)²+0.1986P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1497
_refine_ls_wR_factor_ref         0.1732
_reflns_number_gt                3812
_reflns_number_total             6773
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hk2704.cif
_cod_data_source_block           I
_cod_original_cell_volume        1730.4(7)
_cod_database_code               2222354
_cod_database_fobs_code          2222354
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
N N1 0.6191(2) 1.6298(2) -0.44528(12) 0.0553(6) Uani d . 1 . .
N N2 0.6780(2) 1.57278(19) -0.32714(11) 0.0453(5) Uani d . 1 . .
N N3 0.1316(2) 1.0170(2) 0.07446(11) 0.0479(5) Uani d . 1 . .
N N4 0.2184(2) 0.98105(19) 0.18661(11) 0.0424(5) Uani d . 1 . .
C C1 0.8163(3) 1.4336(2) -0.43273(14) 0.0464(6) Uani d . 1 . .
C C2 0.9553(3) 1.4080(3) -0.41494(14) 0.0542(7) Uani d . 1 . .
H H2A 0.9774 1.4587 -0.3806 0.065 Uiso calc R 1 . .
C C3 1.0614(3) 1.3078(3) -0.44762(15) 0.0586(8) Uani d . 1 . .
H H3B 1.1543 1.2925 -0.4355 0.070 Uiso calc R 1 . .
C C4 1.0298(3) 1.2301(3) -0.49837(16) 0.0588(8) Uani d . 1 . .
C C5 0.8919(3) 1.2560(3) -0.51599(16) 0.0650(8) Uani d . 1 . .
H H5A 0.8699 1.2052 -0.5504 0.078 Uiso calc R 1 . .
C C6 0.7857(3) 1.3558(3) -0.48363(15) 0.0576(7) Uani d . 1 . .
H H6A 0.6930 1.3710 -0.4960 0.069 Uiso calc R 1 . .
C C7 1.1466(3) 1.1202(3) -0.53379(19) 0.0848(10) Uani d . 1 . .
H H7A 1.2352 1.1176 -0.5152 0.127 Uiso calc R 1 . .
H H7B 1.1578 1.1364 -0.5881 0.127 Uiso calc R 1 . .
H H7C 1.1206 1.0371 -0.5205 0.127 Uiso calc R 1 . .
C C8 0.7038(3) 1.5452(2) -0.40265(14) 0.0466(6) Uani d . 1 . .
C C9 0.5663(3) 1.6844(3) -0.32230(15) 0.0479(6) Uani d . 1 . .
C C10 0.4940(3) 1.7545(3) -0.26059(17) 0.0612(8) Uani d . 1 . .
H H10A 0.5174 1.7295 -0.2116 0.073 Uiso calc R 1 . .
C C11 0.3857(3) 1.8631(3) -0.2755(2) 0.0767(9) Uani d . 1 . .
H H11A 0.3343 1.9126 -0.2357 0.092 Uiso calc R 1 . .
C C12 0.3519(3) 1.9000(3) -0.3491(2) 0.0804(10) Uani d . 1 . .
H H12A 0.2792 1.9744 -0.3575 0.096 Uiso calc R 1 . .
C C13 0.4237(3) 1.8291(3) -0.40956(19) 0.0700(9) Uani d . 1 . .
H H13A 0.4002 1.8542 -0.4585 0.084 Uiso calc R 1 . .
C C14 0.5320(3) 1.7190(3) -0.39567(16) 0.0523(7) Uani d . 1 . .
C C15 0.7380(3) 1.4943(3) -0.26301(14) 0.0507(7) Uani d . 1 . .
H H15A 0.7855 1.4068 -0.2790 0.061 Uiso calc R 1 . .
H H15B 0.6599 1.4847 -0.2236 0.061 Uiso calc R 1 . .
C C16 0.8433(2) 1.5486(2) -0.22885(13) 0.0437(6) Uani d . 1 . .
C C17 0.9021(3) 1.4811(3) -0.16589(15) 0.0618(8) Uani d . 1 . .
H H17A 0.8757 1.4037 -0.1457 0.074 Uiso calc R 1 . .
C C18 0.9984(3) 1.5259(3) -0.13277(17) 0.0718(9) Uani d . 1 . .
H H18A 1.0368 1.4775 -0.0909 0.086 Uiso calc R 1 . .
C C19 1.0397(3) 1.6404(3) -0.15976(19) 0.0659(8) Uani d . 1 . .
C C20 0.9818(3) 1.7078(3) -0.22217(19) 0.0662(8) Uani d . 1 . .
H H20A 1.0078 1.7857 -0.2417 0.079 Uiso calc R 1 . .
C C21 0.8854(3) 1.6627(3) -0.25690(16) 0.0554(7) Uani d . 1 . .
H H21A 0.8489 1.7101 -0.2995 0.066 Uiso calc R 1 . .
C C22 1.1441(4) 1.6895(4) -0.1216(2) 0.1041(13) Uani d . 1 . .
H H22A 1.1721 1.6294 -0.0791 0.156 Uiso calc R 1 . .
H H22B 1.0992 1.7755 -0.1041 0.156 Uiso calc R 1 . .
H H22C 1.2272 1.6948 -0.1573 0.156 Uiso calc R 1 . .
C C23 0.3362(3) 1.1114(2) 0.07900(13) 0.0431(6) Uani d . 1 . .
C C24 0.4795(3) 1.0759(3) 0.09004(14) 0.0495(7) Uani d . 1 . .
H H24A 0.5119 1.0032 0.1228 0.059 Uiso calc R 1 . .
C C25 0.5746(3) 1.1477(3) 0.05280(14) 0.0541(7) Uani d . 1 . .
H H25A 0.6702 1.1226 0.0611 0.065 Uiso calc R 1 . .
C C26 0.5304(3) 1.2565(3) 0.00336(14) 0.0518(7) Uani d . 1 . .
C C27 0.3868(3) 1.2908(3) -0.00714(15) 0.0581(7) Uani d . 1 . .
H H27A 0.3543 1.3637 -0.0397 0.070 Uiso calc R 1 . .
C C28 0.2916(3) 1.2198(3) 0.02942(15) 0.0532(7) Uani d . 1 . .
H H28A 0.1962 1.2447 0.0208 0.064 Uiso calc R 1 . .
C C29 0.6345(3) 1.3335(3) -0.03835(17) 0.0734(9) Uani d . 1 . .
H H29A 0.5847 1.4046 -0.0699 0.110 Uiso calc R 1 . .
H H29B 0.7084 1.2761 -0.0695 0.110 Uiso calc R 1 . .
H H29C 0.6768 1.3690 -0.0022 0.110 Uiso calc R 1 . .
C C30 0.2308(2) 1.0356(2) 0.11300(14) 0.0438(6) Uani d . 1 . .
C C31 0.1011(2) 0.9250(2) 0.19544(14) 0.0423(6) Uani d . 1 . .
C C32 0.0355(3) 0.8616(2) 0.25793(15) 0.0526(7) Uani d . 1 . .
H H32A 0.0700 0.8477 0.3048 0.063 Uiso calc R 1 . .
C C33 -0.0839(3) 0.8205(3) 0.24641(17) 0.0615(8) Uani d . 1 . .
H H33A -0.1311 0.7774 0.2867 0.074 Uiso calc R 1 . .
C C34 -0.1361(3) 0.8413(3) 0.17649(18) 0.0608(8) Uani d . 1 . .
H H34A -0.2171 0.8120 0.1714 0.073 Uiso calc R 1 . .
C C35 -0.0707(3) 0.9041(2) 0.11474(16) 0.0538(7) Uani d . 1 . .
H H35A -0.1055 0.9172 0.0680 0.065 Uiso calc R 1 . .
C C36 0.0495(3) 0.9472(2) 0.12493(14) 0.0447(6) Uani d . 1 . .
C C37 0.2984(3) 0.9895(2) 0.24814(13) 0.0471(6) Uani d . 1 . .
H H37A 0.2310 1.0158 0.2929 0.056 Uiso calc R 1 . .
H H37B 0.3507 1.0582 0.2336 0.056 Uiso calc R 1 . .
C C38 0.4024(2) 0.8630(2) 0.26853(13) 0.0428(6) Uani d . 1 . .
C C39 0.4396(3) 0.8375(3) 0.34111(15) 0.0651(8) Uani d . 1 . .
H H39A 0.3976 0.8975 0.3777 0.078 Uiso calc R 1 . .
C C40 0.5393(3) 0.7230(3) 0.36022(16) 0.0699(9) Uani d . 1 . .
H H40A 0.5623 0.7076 0.4097 0.084 Uiso calc R 1 . .
C C41 0.6042(3) 0.6326(3) 0.30811(16) 0.0539(7) Uani d . 1 . .
C C42 0.5665(3) 0.6578(3) 0.23607(16) 0.0546(7) Uani d . 1 . .
H H42A 0.6086 0.5974 0.1997 0.065 Uiso calc R 1 . .
C C43 0.4675(3) 0.7708(2) 0.21636(14) 0.0483(6) Uani d . 1 . .
H H43A 0.4442 0.7851 0.1670 0.058 Uiso calc R 1 . .
C C44 0.7142(3) 0.5098(3) 0.3292(2) 0.0820(10) Uani d . 1 . .
H H44A 0.7274 0.5095 0.3815 0.123 Uiso calc R 1 . .
H H44B 0.8035 0.5090 0.2975 0.123 Uiso calc R 1 . .
H H44C 0.6816 0.4329 0.3219 0.123 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'
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
C8 N1 C14 . . 105.0(2) ?
C8 N2 C15 . . 128.5(2) ?
C9 N2 C8 . . 105.8(2) ?
C9 N2 C15 . . 125.2(2) ?
C30 N3 C36 . . 105.4(2) ?
C30 N4 C31 . . 106.51(19) ?
C30 N4 C37 . . 129.1(2) ?
C31 N4 C37 . . 124.1(2) ?
C2 C1 C8 . . 121.9(2) ?
C6 C1 C2 . . 118.5(2) ?
C6 C1 C8 . . 119.5(2) ?
C1 C2 C3 . . 120.9(3) ?
C1 C2 H2A . . 119.5 ?
C3 C2 H2A . . 119.5 ?
C2 C3 C4 . . 120.3(3) ?
C2 C3 H3B . . 119.9 ?
C4 C3 H3B . . 119.9 ?
C3 C4 C7 . . 120.0(3) ?
C5 C4 C3 . . 118.6(3) ?
C5 C4 C7 . . 121.3(3) ?
C4 C5 C6 . . 121.3(3) ?
C4 C5 H5A . . 119.3 ?
C6 C5 H5A . . 119.3 ?
C1 C6 H6A . . 119.8 ?
C5 C6 C1 . . 120.4(3) ?
C5 C6 H6A . . 119.8 ?
C4 C7 H7A . . 109.5 ?
C4 C7 H7B . . 109.5 ?
C4 C7 H7C . . 109.5 ?
H7A C7 H7B . . 109.5 ?
H7A C7 H7C . . 109.5 ?
H7B C7 H7C . . 109.5 ?
N1 C8 N2 . . 113.1(2) ?
N1 C8 C1 . . 123.4(2) ?
N2 C8 C1 . . 123.5(2) ?
N2 C9 C10 . . 131.3(3) ?
N2 C9 C14 . . 106.1(2) ?
C10 C9 C14 . . 122.6(3) ?
C9 C10 H10A . . 121.7 ?
C11 C10 C9 . . 116.6(3) ?
C11 C10 H10A . . 121.7 ?
C10 C11 C12 . . 121.3(3) ?
C10 C11 H11A . . 119.4 ?
C12 C11 H11A . . 119.4 ?
C11 C12 H12A . . 119.3 ?
C13 C12 C11 . . 121.4(3) ?
C13 C12 H12A . . 119.3 ?
C12 C13 C14 . . 118.2(3) ?
C12 C13 H13A . . 120.9 ?
C14 C13 H13A . . 120.9 ?
N1 C14 C9 . . 110.0(2) ?
C13 C14 N1 . . 130.1(3) ?
C13 C14 C9 . . 119.9(3) ?
N2 C15 C16 . . 115.6(2) ?
N2 C15 H15A . . 108.4 ?
N2 C15 H15B . . 108.4 ?
C16 C15 H15A . . 108.4 ?
C16 C15 H15B . . 108.4 ?
H15A C15 H15B . . 107.4 ?
C17 C16 C15 . . 119.0(2) ?
C21 C16 C17 . . 117.4(2) ?
C21 C16 C15 . . 123.7(2) ?
C16 C17 H17A . . 119.3 ?
C18 C17 C16 . . 121.4(3) ?
C18 C17 H17A . . 119.3 ?
C17 C18 C19 . . 121.7(3) ?
C17 C18 H18A . . 119.2 ?
C19 C18 H18A . . 119.2 ?
C18 C19 C20 . . 117.2(3) ?
C18 C19 C22 . . 120.9(3) ?
C20 C19 C22 . . 121.8(3) ?
C19 C20 C21 . . 121.7(3) ?
C19 C20 H20A . . 119.2 ?
C21 C20 H20A . . 119.2 ?
C16 C21 C20 . . 120.6(3) ?
C16 C21 H21A . . 119.7 ?
C20 C21 H21A . . 119.7 ?
C19 C22 H22A . . 109.5 ?
C19 C22 H22B . . 109.5 ?
C19 C22 H22C . . 109.5 ?
H22A C22 H22B . . 109.5 ?
H22A C22 H22C . . 109.5 ?
H22B C22 H22C . . 109.5 ?
C24 C23 C30 . . 123.7(2) ?
C28 C23 C24 . . 118.3(2) ?
C28 C23 C30 . . 118.0(2) ?
C23 C24 H24A . . 119.7 ?
C25 C24 C23 . . 120.6(2) ?
C25 C24 H24A . . 119.7 ?
C24 C25 C26 . . 121.3(2) ?
C24 C25 H25A . . 119.3 ?
C26 C25 H25A . . 119.3 ?
C25 C26 C29 . . 121.4(3) ?
C27 C26 C25 . . 117.4(2) ?
C27 C26 C29 . . 121.1(3) ?
C26 C27 H27A . . 119.2 ?
C28 C27 C26 . . 121.6(3) ?
C28 C27 H27A . . 119.2 ?
C23 C28 H28A . . 119.6 ?
C27 C28 C23 . . 120.7(2) ?
C27 C28 H28A . . 119.6 ?
C26 C29 H29A . . 109.5 ?
C26 C29 H29B . . 109.5 ?
C26 C29 H29C . . 109.5 ?
H29A C29 H29B . . 109.5 ?
H29A C29 H29C . . 109.5 ?
H29B C29 H29C . . 109.5 ?
N3 C30 N4 . . 112.4(2) ?
N3 C30 C23 . . 121.6(2) ?
N4 C30 C23 . . 125.9(2) ?
N4 C31 C32 . . 131.9(2) ?
N4 C31 C36 . . 105.7(2) ?
C32 C31 C36 . . 122.4(2) ?
C31 C32 H32A . . 122.0 ?
C33 C32 C31 . . 116.1(3) ?
C33 C32 H32A . . 122.0 ?
C32 C33 C34 . . 122.2(3) ?
C32 C33 H33A . . 118.9 ?
C34 C33 H33A . . 118.9 ?
C33 C34 H34A . . 119.2 ?
C35 C34 C33 . . 121.6(3) ?
C35 C34 H34A . . 119.2 ?
C34 C35 C36 . . 117.4(3) ?
C34 C35 H35A . . 121.3 ?
C36 C35 H35A . . 121.3 ?
N3 C36 C35 . . 129.7(2) ?
N3 C36 C31 . . 109.9(2) ?
C35 C36 C31 . . 120.4(2) ?
N4 C37 C38 . . 114.20(19) ?
N4 C37 H37A . . 108.7 ?
N4 C37 H37B . . 108.7 ?
C38 C37 H37A . . 108.7 ?
C38 C37 H37B . . 108.7 ?
H37A C37 H37B . . 107.6 ?
C39 C38 C43 . . 117.4(2) ?
C39 C38 C37 . . 119.9(2) ?
C43 C38 C37 . . 122.6(2) ?
C38 C39 C40 . . 120.7(3) ?
C38 C39 H39A . . 119.7 ?
C40 C39 H39A . . 119.7 ?
C39 C40 H40A . . 119.2 ?
C41 C40 C39 . . 121.6(3) ?
C41 C40 H40A . . 119.2 ?
C40 C41 C44 . . 121.1(3) ?
C42 C41 C40 . . 117.6(3) ?
C42 C41 C44 . . 121.2(3) ?
C41 C42 C43 . . 121.4(3) ?
C41 C42 H42A . . 119.3 ?
C43 C42 H42A . . 119.3 ?
C38 C43 H43A . . 119.4 ?
C42 C43 C38 . . 121.3(2) ?
C42 C43 H43A . . 119.4 ?
C41 C44 H44A . . 109.5 ?
C41 C44 H44B . . 109.5 ?
C41 C44 H44C . . 109.5 ?
H44A C44 H44B . . 109.5 ?
H44A C44 H44C . . 109.5 ?
H44B C44 H44C . . 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
N1 C8 . 1.315(3) ?
N1 C14 . 1.388(3) ?
N2 C8 . 1.379(3) ?
N2 C9 . 1.386(3) ?
N2 C15 . 1.446(3) ?
N3 C30 . 1.324(3) ?
N3 C36 . 1.383(3) ?
N4 C30 . 1.376(3) ?
N4 C31 . 1.384(3) ?
N4 C37 . 1.456(3) ?
C1 C2 . 1.387(3) ?
C1 C6 . 1.387(3) ?
C2 C3 . 1.384(4) ?
C2 H2A . 0.9300 ?
C3 H3B . 0.9300 ?
C4 C3 . 1.388(4) ?
C4 C5 . 1.376(4) ?
C4 C7 . 1.518(4) ?
C5 H5A . 0.9300 ?
C6 C5 . 1.381(4) ?
C6 H6A . 0.9300 ?
C7 H7A . 0.9600 ?
C7 H7B . 0.9600 ?
C7 H7C . 0.9600 ?
C8 C1 . 1.474(3) ?
C9 C10 . 1.387(4) ?
C9 C14 . 1.388(4) ?
C10 C11 . 1.380(4) ?
C10 H10A . 0.9300 ?
C11 H11A . 0.9300 ?
C12 C11 . 1.393(4) ?
C12 H12A . 0.9300 ?
C13 C12 . 1.373(4) ?
C13 H13A . 0.9300 ?
C14 C13 . 1.385(4) ?
C15 H15A . 0.9700 ?
C15 H15B . 0.9700 ?
C16 C15 . 1.509(3) ?
C16 C17 . 1.384(4) ?
C16 C21 . 1.376(3) ?
C17 C18 . 1.369(4) ?
C17 H17A . 0.9300 ?
C18 H18A . 0.9300 ?
C19 C18 . 1.373(4) ?
C19 C22 . 1.511(4) ?
C20 C19 . 1.372(4) ?
C20 H20A . 0.9300 ?
C21 C20 . 1.389(4) ?
C21 H21A . 0.9300 ?
C22 H22A . 0.9600 ?
C22 H22B . 0.9600 ?
C22 H22C . 0.9600 ?
C23 C24 . 1.388(3) ?
C23 C28 . 1.386(3) ?
C23 C30 . 1.467(3) ?
C24 C25 . 1.382(3) ?
C24 H24A . 0.9300 ?
C25 H25A . 0.9300 ?
C26 C25 . 1.387(4) ?
C26 C29 . 1.508(4) ?
C27 C26 . 1.388(4) ?
C27 H27A . 0.9300 ?
C28 C27 . 1.373(3) ?
C28 H28A . 0.9300 ?
C29 H29A . 0.9600 ?
C29 H29B . 0.9600 ?
C29 H29C . 0.9600 ?
C31 C32 . 1.389(3) ?
C31 C36 . 1.398(3) ?
C32 C33 . 1.378(4) ?
C32 H32A . 0.9300 ?
C33 H33A . 0.9300 ?
C34 C33 . 1.391(4) ?
C34 C35 . 1.376(4) ?
C34 H34A . 0.9300 ?
C35 H35A . 0.9300 ?
C36 C35 . 1.390(3) ?
C37 C38 . 1.504(3) ?
C37 H37A . 0.9700 ?
C37 H37B . 0.9700 ?
C38 C39 . 1.377(3) ?
C38 C43 . 1.380(3) ?
C39 C40 . 1.391(4) ?
C39 H39A . 0.9300 ?
C40 H40A . 0.9300 ?
C41 C40 . 1.367(4) ?
C41 C44 . 1.510(4) ?
C42 C41 . 1.369(4) ?
C42 H42A . 0.9300 ?
C43 C42 . 1.380(3) ?
C43 H43A . 0.9300 ?
C44 H44A . 0.9600 ?
C44 H44B . 0.9600 ?
C44 H44C . 0.9600 ?
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
C35 H35A N3 2_575 0.93 2.60 3.491(3) 162 yes
