#------------------------------------------------------------------------------
#$Date: 2017-10-13 11:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201978 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/22/17/2221759.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_2221759
loop_
_publ_author_name
'Wu, Huilu'
'Yun, Ruirui'
'Wang, Kaitong'
'Huang, Xingcai'
'Sun, Qingyu'
_publ_section_title
;
 1,3-Bis(1-benzyl-1H-benzimidazol-2-yl)-2-oxapropane
;
_journal_coeditor_code           LH2800
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1014
_journal_paper_doi               10.1107/S1600536809012781
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C30 H26 N4 O'
_chemical_formula_moiety         'C30 H26 N4 O'
_chemical_formula_sum            'C30 H26 N4 O'
_chemical_formula_weight         458.55
_chemical_melting_point_gt       450
_chemical_melting_point_lt       451
_chemical_name_systematic
;
1,3-Bis(1-benzyl-1H-benzimidazol-2-yl)-2-oxapropane
;
_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
_cell_angle_alpha                101.3000(10)
_cell_angle_beta                 92.3940(10)
_cell_angle_gamma                107.7650(10)
_cell_formula_units_Z            2
_cell_length_a                   8.5477(3)
_cell_length_b                   11.8976(5)
_cell_length_c                   12.3961(5)
_cell_measurement_reflns_used    5275
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.03
_cell_volume                     1170.28(8)
_computing_cell_refinement       'RAPID-AUTO (Rigaku/MSC, 2004)'
_computing_data_collection       'RAPID-AUTO (Rigaku/MSC, 2004)'
_computing_data_reduction        'RAPID-AUTO (Rigaku/MSC, 2004)'
_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      153(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Rigaku R-AXIS Spider'
_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  0.0127
_diffrn_reflns_av_sigmaI/netI    0.0159
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11531
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.03
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_T_max  0.9848
_exptl_absorpt_correction_T_min  0.9547
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             484
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.52
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.496
_refine_diff_density_min         -0.338
_refine_ls_extinction_coef       0.044(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         5275
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0382
_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)+(0.0736P)²+0.3041P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1113
_refine_ls_wR_factor_ref         0.1264
_reflns_number_gt                4542
_reflns_number_total             5275
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            lh2800.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2221759
_cod_database_fobs_code          2221759
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
O O 0.80479(11) 0.49510(8) 0.70677(7) 0.0252(2) Uani d . 1 . .
N N1 0.73219(13) 0.71312(9) 0.90708(8) 0.0233(2) Uani d . 1 . .
N N2 0.54296(12) 0.52783(9) 0.85764(8) 0.0214(2) Uani d . 1 . .
N N3 0.99857(12) 0.31236(9) 0.79071(8) 0.0231(2) Uani d . 1 . .
N N4 0.77779(12) 0.22141(9) 0.66368(8) 0.0231(2) Uani d . 1 . .
C C1 0.58038(15) 0.71864(10) 0.93941(9) 0.0213(2) Uani d . 1 . .
C C2 0.53783(16) 0.81685(11) 0.99680(10) 0.0256(3) Uani d . 1 . .
H H2 0.6172 0.8953 1.0182 0.031 Uiso calc R 1 . .
C C3 0.37662(17) 0.79594(12) 1.02133(10) 0.0276(3) Uani d . 1 . .
H H3 0.3451 0.8610 1.0611 0.033 Uiso calc R 1 . .
C C4 0.25816(16) 0.68035(12) 0.98864(10) 0.0276(3) Uani d . 1 . .
H H4 0.1483 0.6695 1.0065 0.033 Uiso calc R 1 . .
C C5 0.29667(15) 0.58181(11) 0.93114(10) 0.0247(3) Uani d . 1 . .
H H5 0.2164 0.5039 0.9086 0.030 Uiso calc R 1 . .
C C6 0.46015(15) 0.60377(10) 0.90831(9) 0.0208(2) Uani d . 1 . .
C C7 0.70389(15) 0.59876(11) 0.85997(9) 0.0217(2) Uani d . 1 . .
C C8 0.83822(16) 0.55036(12) 0.82143(10) 0.0264(3) Uani d . 1 . .
H H8A 0.9446 0.6171 0.8349 0.032 Uiso calc R 1 . .
H H8B 0.8481 0.4902 0.8640 0.032 Uiso calc R 1 . .
C C9 0.92732(15) 0.44005(11) 0.67180(10) 0.0258(3) Uani d . 1 . .
H H9A 1.0385 0.4975 0.7013 0.031 Uiso calc R 1 . .
H H9B 0.9208 0.4227 0.5900 0.031 Uiso calc R 1 . .
C C10 0.90483(14) 0.32529(11) 0.71040(10) 0.0222(2) Uani d . 1 . .
C C11 0.79369(14) 0.13374(11) 0.71787(9) 0.0221(2) Uani d . 1 . .
C C12 0.70094(16) 0.01242(12) 0.70590(11) 0.0284(3) Uani d . 1 . .
H H12 0.6078 -0.0257 0.6520 0.034 Uiso calc R 1 . .
C C13 0.75138(17) -0.04945(12) 0.77646(11) 0.0295(3) Uani d . 1 . .
H H13 0.6919 -0.1325 0.7706 0.035 Uiso calc R 1 . .
C C14 0.88820(17) 0.00726(12) 0.85663(11) 0.0283(3) Uani d . 1 . .
H H14 0.9187 -0.0382 0.9040 0.034 Uiso calc R 1 . .
C C15 0.98002(15) 0.12805(12) 0.86844(10) 0.0258(3) Uani d . 1 . .
H H15 1.0722 0.1661 0.9231 0.031 Uiso calc R 1 . .
C C16 0.93194(14) 0.19187(10) 0.79690(10) 0.0212(2) Uani d . 1 . .
C C17 0.64947(15) 0.20654(12) 0.57568(10) 0.0257(3) Uani d . 1 . .
H H17A 0.6159 0.2803 0.5873 0.031 Uiso calc R 1 . .
H H17B 0.5516 0.1378 0.5808 0.031 Uiso calc R 1 . .
C C18 0.70267(15) 0.18411(11) 0.46087(10) 0.0236(3) Uani d . 1 . .
C C19 0.66731(18) 0.24654(12) 0.38477(11) 0.0312(3) Uani d . 1 . .
H H19 0.6115 0.3040 0.4057 0.037 Uiso calc R 1 . .
C C20 0.7125(2) 0.22588(14) 0.27833(12) 0.0403(4) Uani d . 1 . .
H H20 0.6869 0.2686 0.2266 0.048 Uiso calc R 1 . .
C C21 0.7950(2) 0.14290(14) 0.24755(12) 0.0393(3) Uani d . 1 . .
H H21 0.8275 0.1294 0.1750 0.047 Uiso calc R 1 . .
C C22 0.82983(19) 0.07973(13) 0.32288(12) 0.0363(3) Uani d . 1 . .
H H22 0.8861 0.0225 0.3020 0.044 Uiso calc R 1 . .
C C23 0.78271(17) 0.09980(12) 0.42866(11) 0.0303(3) Uani d . 1 . .
H H23 0.8055 0.0553 0.4797 0.036 Uiso calc R 1 . .
C C24 0.46863(16) 0.39871(10) 0.81196(10) 0.0250(3) Uani d . 1 . .
H H24A 0.3901 0.3635 0.8622 0.030 Uiso calc R 1 . .
H H24B 0.5565 0.3603 0.8095 0.030 Uiso calc R 1 . .
C C25 0.37816(14) 0.36798(10) 0.69711(10) 0.0214(2) Uani d . 1 . .
C C26 0.28424(15) 0.24803(12) 0.65272(12) 0.0289(3) Uani d . 1 . .
H H26 0.2773 0.1885 0.6950 0.035 Uiso calc R 1 . .
C C27 0.20114(18) 0.21494(13) 0.54754(13) 0.0383(3) Uani d . 1 . .
H H27 0.1383 0.1327 0.5179 0.046 Uiso calc R 1 . .
C C28 0.20876(18) 0.30063(14) 0.48511(12) 0.0382(3) Uani d . 1 . .
H H28 0.1505 0.2778 0.4132 0.046 Uiso calc R 1 . .
C C29 0.30168(19) 0.41940(14) 0.52837(12) 0.0352(3) Uani d . 1 . .
H H29 0.3079 0.4787 0.4859 0.042 Uiso calc R 1 . .
C C30 0.38665(17) 0.45315(12) 0.63410(11) 0.0287(3) Uani d . 1 . .
H H30 0.4508 0.5352 0.6631 0.034 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
C8 O C9 . . 110.65(9) ?
C7 N1 C1 . . 104.47(10) ?
C7 N2 C6 . . 106.33(9) ?
C7 N2 C24 . . 128.47(10) ?
C6 N2 C24 . . 125.20(10) ?
C10 N3 C16 . . 104.83(10) ?
C10 N4 C11 . . 106.39(10) ?
C10 N4 C17 . . 127.05(11) ?
C11 N4 C17 . . 126.55(10) ?
N1 C1 C2 . . 129.86(11) ?
N1 C1 C6 . . 110.28(10) ?
C2 C1 C6 . . 119.85(11) ?
C3 C2 C1 . . 117.78(11) ?
C3 C2 H2 . . 121.1 ?
C1 C2 H2 . . 121.1 ?
C2 C3 C4 . . 121.34(12) ?
C2 C3 H3 . . 119.3 ?
C4 C3 H3 . . 119.3 ?
C5 C4 C3 . . 122.06(12) ?
C5 C4 H4 . . 119.0 ?
C3 C4 H4 . . 119.0 ?
C4 C5 C6 . . 116.01(11) ?
C4 C5 H5 . . 122.0 ?
C6 C5 H5 . . 122.0 ?
N2 C6 C5 . . 131.85(11) ?
N2 C6 C1 . . 105.17(10) ?
C5 C6 C1 . . 122.96(11) ?
N1 C7 N2 . . 113.75(11) ?
N1 C7 C8 . . 122.39(11) ?
N2 C7 C8 . . 123.68(11) ?
O C8 C7 . . 110.75(10) ?
O C8 H8A . . 109.5 ?
C7 C8 H8A . . 109.5 ?
O C8 H8B . . 109.5 ?
C7 C8 H8B . . 109.5 ?
H8A C8 H8B . . 108.1 ?
O C9 C10 . . 112.03(10) ?
O C9 H9A . . 109.2 ?
C10 C9 H9A . . 109.2 ?
O C9 H9B . . 109.2 ?
C10 C9 H9B . . 109.2 ?
H9A C9 H9B . . 107.9 ?
N3 C10 N4 . . 113.39(11) ?
N3 C10 C9 . . 125.14(11) ?
N4 C10 C9 . . 121.46(11) ?
N4 C11 C12 . . 131.98(11) ?
N4 C11 C16 . . 105.38(10) ?
C12 C11 C16 . . 122.64(11) ?
C13 C12 C11 . . 116.55(11) ?
C13 C12 H12 . . 121.7 ?
C11 C12 H12 . . 121.7 ?
C12 C13 C14 . . 121.68(12) ?
C12 C13 H13 . . 119.2 ?
C14 C13 H13 . . 119.2 ?
C15 C14 C13 . . 121.61(12) ?
C15 C14 H14 . . 119.2 ?
C13 C14 H14 . . 119.2 ?
C14 C15 C16 . . 117.55(11) ?
C14 C15 H15 . . 121.2 ?
C16 C15 H15 . . 121.2 ?
N3 C16 C15 . . 130.02(11) ?
N3 C16 C11 . . 109.99(10) ?
C15 C16 C11 . . 119.97(11) ?
N4 C17 C18 . . 113.67(10) ?
N4 C17 H17A . . 108.8 ?
C18 C17 H17A . . 108.8 ?
N4 C17 H17B . . 108.8 ?
C18 C17 H17B . . 108.8 ?
H17A C17 H17B . . 107.7 ?
C23 C18 C19 . . 118.91(12) ?
C23 C18 C17 . . 121.38(11) ?
C19 C18 C17 . . 119.69(11) ?
C18 C19 C20 . . 120.65(13) ?
C18 C19 H19 . . 119.7 ?
C20 C19 H19 . . 119.7 ?
C21 C20 C19 . . 119.97(13) ?
C21 C20 H20 . . 120.0 ?
C19 C20 H20 . . 120.0 ?
C22 C21 C20 . . 119.69(13) ?
C22 C21 H21 . . 120.2 ?
C20 C21 H21 . . 120.2 ?
C21 C22 C23 . . 120.05(14) ?
C21 C22 H22 . . 120.0 ?
C23 C22 H22 . . 120.0 ?
C18 C23 C22 . . 120.71(12) ?
C18 C23 H23 . . 119.6 ?
C22 C23 H23 . . 119.6 ?
N2 C24 C25 . . 114.13(10) ?
N2 C24 H24A . . 108.7 ?
C25 C24 H24A . . 108.7 ?
N2 C24 H24B . . 108.7 ?
C25 C24 H24B . . 108.7 ?
H24A C24 H24B . . 107.6 ?
C30 C25 C26 . . 118.82(11) ?
C30 C25 C24 . . 122.96(11) ?
C26 C25 C24 . . 118.21(11) ?
C27 C26 C25 . . 120.48(13) ?
C27 C26 H26 . . 119.8 ?
C25 C26 H26 . . 119.8 ?
C26 C27 C28 . . 120.52(13) ?
C26 C27 H27 . . 119.7 ?
C28 C27 H27 . . 119.7 ?
C29 C28 C27 . . 119.31(13) ?
C29 C28 H28 . . 120.3 ?
C27 C28 H28 . . 120.3 ?
C28 C29 C30 . . 120.41(13) ?
C28 C29 H29 . . 119.8 ?
C30 C29 H29 . . 119.8 ?
C25 C30 C29 . . 120.44(12) ?
C25 C30 H30 . . 119.8 ?
C29 C30 H30 . . 119.8 ?
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
O C8 . 1.4211(14) ?
O C9 . 1.4350(14) ?
N1 C7 . 1.3141(15) ?
N1 C1 . 1.3907(16) ?
N2 C7 . 1.3726(15) ?
N2 C6 . 1.3846(15) ?
N2 C24 . 1.4553(14) ?
N3 C10 . 1.3136(16) ?
N3 C16 . 1.3905(15) ?
N4 C10 . 1.3748(15) ?
N4 C11 . 1.3825(15) ?
N4 C17 . 1.4596(15) ?
C1 C2 . 1.3996(17) ?
C1 C6 . 1.4056(16) ?
C2 C3 . 1.3816(18) ?
C2 H2 . 0.9500 ?
C3 C4 . 1.4065(19) ?
C3 H3 . 0.9500 ?
C4 C5 . 1.3851(18) ?
C4 H4 . 0.9500 ?
C5 C6 . 1.3929(17) ?
C5 H5 . 0.9500 ?
C7 C8 . 1.4898(17) ?
C8 H8A . 0.9900 ?
C8 H8B . 0.9900 ?
C9 C10 . 1.4945(17) ?
C9 H9A . 0.9900 ?
C9 H9B . 0.9900 ?
C11 C12 . 1.3935(17) ?
C11 C16 . 1.4049(16) ?
C12 C13 . 1.3811(19) ?
C12 H12 . 0.9500 ?
C13 C14 . 1.4033(19) ?
C13 H13 . 0.9500 ?
C14 C15 . 1.3865(18) ?
C14 H14 . 0.9500 ?
C15 C16 . 1.3985(17) ?
C15 H15 . 0.9500 ?
C17 C18 . 1.5108(17) ?
C17 H17A . 0.9900 ?
C17 H17B . 0.9900 ?
C18 C23 . 1.3850(18) ?
C18 C19 . 1.3859(18) ?
C19 C20 . 1.387(2) ?
C19 H19 . 0.9500 ?
C20 C21 . 1.384(2) ?
C20 H20 . 0.9500 ?
C21 C22 . 1.383(2) ?
C21 H21 . 0.9500 ?
C22 C23 . 1.385(2) ?
C22 H22 . 0.9500 ?
C23 H23 . 0.9500 ?
C24 C25 . 1.5134(16) ?
C24 H24A . 0.9900 ?
C24 H24B . 0.9900 ?
C25 C30 . 1.3828(17) ?
C25 C26 . 1.3930(16) ?
C26 C27 . 1.382(2) ?
C26 H26 . 0.9500 ?
C27 C28 . 1.384(2) ?
C27 H27 . 0.9500 ?
C28 C29 . 1.378(2) ?
C28 H28 . 0.9500 ?
C29 C30 . 1.3938(18) ?
C29 H29 . 0.9500 ?
C30 H30 . 0.9500 ?
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
C7 N1 C1 C2 . . . . 177.64(12) ?
C7 N1 C1 C6 . . . . -0.91(12) ?
N1 C1 C2 C3 . . . . -178.07(12) ?
C6 C1 C2 C3 . . . . 0.35(17) ?
C1 C2 C3 C4 . . . . -0.82(18) ?
C2 C3 C4 C5 . . . . 0.42(19) ?
C3 C4 C5 C6 . . . . 0.47(18) ?
C7 N2 C6 C5 . . . . -178.66(12) ?
C24 N2 C6 C5 . . . . 1.42(19) ?
C7 N2 C6 C1 . . . . -0.40(12) ?
C24 N2 C6 C1 . . . . 179.68(10) ?
C4 C5 C6 N2 . . . . 177.04(12) ?
C4 C5 C6 C1 . . . . -0.95(17) ?
N1 C1 C6 N2 . . . . 0.82(12) ?
C2 C1 C6 N2 . . . . -177.89(10) ?
N1 C1 C6 C5 . . . . 179.27(10) ?
C2 C1 C6 C5 . . . . 0.56(17) ?
C1 N1 C7 N2 . . . . 0.66(13) ?
C1 N1 C7 C8 . . . . -174.66(11) ?
C6 N2 C7 N1 . . . . -0.17(13) ?
C24 N2 C7 N1 . . . . 179.75(11) ?
C6 N2 C7 C8 . . . . 175.08(10) ?
C24 N2 C7 C8 . . . . -5.00(18) ?
C9 O C8 C7 . . . . -175.36(10) ?
N1 C7 C8 O . . . . -122.70(12) ?
N2 C7 C8 O . . . . 62.45(15) ?
C8 O C9 C10 . . . . 74.56(13) ?
C16 N3 C10 N4 . . . . 1.06(13) ?
C16 N3 C10 C9 . . . . -179.86(11) ?
C11 N4 C10 N3 . . . . -1.10(14) ?
C17 N4 C10 N3 . . . . 177.92(11) ?
C11 N4 C10 C9 . . . . 179.78(10) ?
C17 N4 C10 C9 . . . . -1.20(18) ?
O C9 C10 N3 . . . . -106.11(13) ?
O C9 C10 N4 . . . . 72.90(14) ?
C10 N4 C11 C12 . . . . 179.86(13) ?
C17 N4 C11 C12 . . . . 0.8(2) ?
C10 N4 C11 C16 . . . . 0.63(13) ?
C17 N4 C11 C16 . . . . -178.40(11) ?
N4 C11 C12 C13 . . . . -179.01(13) ?
C16 C11 C12 C13 . . . . 0.11(19) ?
C11 C12 C13 C14 . . . . 0.5(2) ?
C12 C13 C14 C15 . . . . -0.4(2) ?
C13 C14 C15 C16 . . . . -0.32(19) ?
C10 N3 C16 C15 . . . . -178.95(12) ?
C10 N3 C16 C11 . . . . -0.61(13) ?
C14 C15 C16 N3 . . . . 179.09(12) ?
C14 C15 C16 C11 . . . . 0.90(17) ?
N4 C11 C16 N3 . . . . -0.03(13) ?
C12 C11 C16 N3 . . . . -179.35(11) ?
N4 C11 C16 C15 . . . . 178.50(10) ?
C12 C11 C16 C15 . . . . -0.82(18) ?
C10 N4 C17 C18 . . . . 82.90(15) ?
C11 N4 C17 C18 . . . . -98.27(14) ?
N4 C17 C18 C23 . . . . 47.20(16) ?
N4 C17 C18 C19 . . . . -134.51(12) ?
C23 C18 C19 C20 . . . . -0.6(2) ?
C17 C18 C19 C20 . . . . -178.91(12) ?
C18 C19 C20 C21 . . . . -0.5(2) ?
C19 C20 C21 C22 . . . . 0.9(2) ?
C20 C21 C22 C23 . . . . -0.2(2) ?
C19 C18 C23 C22 . . . . 1.3(2) ?
C17 C18 C23 C22 . . . . 179.60(12) ?
C21 C22 C23 C18 . . . . -0.9(2) ?
C7 N2 C24 C25 . . . . -98.23(14) ?
C6 N2 C24 C25 . . . . 81.68(14) ?
N2 C24 C25 C30 . . . . 9.57(17) ?
N2 C24 C25 C26 . . . . -171.39(11) ?
C30 C25 C26 C27 . . . . 0.00(19) ?
C24 C25 C26 C27 . . . . -179.08(12) ?
C25 C26 C27 C28 . . . . -0.6(2) ?
C26 C27 C28 C29 . . . . 0.7(2) ?
C27 C28 C29 C30 . . . . -0.3(2) ?
C26 C25 C30 C29 . . . . 0.43(19) ?
C24 C25 C30 C29 . . . . 179.46(13) ?
C28 C29 C30 C25 . . . . -0.3(2) ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 24742132
