#------------------------------------------------------------------------------
#$Date: 2017-10-13 11:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201978 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/22/95/2229544.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_2229544
loop_
_publ_author_name
'Haque, Rosenani A.'
'Salman, Abbas Washeel'
'Nadarajan, Paremala'
'Hemamalini, Madhukar'
'Fun, Hoong-Kun'
_publ_section_title
;
 3,3'-Dibenzyl-1,1'-(2,4,6-trimethyl-m-phenylenedimethylene)diimidazol-3-ium
 dibromide
;
_journal_coeditor_code           WN2422
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o643
_journal_paper_doi               10.1107/S1600536811005204
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C31 H34 N4 2+, 2Br -'
_chemical_formula_moiety         'C31 H34 N4 2+, 2(Br -)'
_chemical_formula_sum            'C31 H34 Br2 N4'
_chemical_formula_weight         622.44
_chemical_name_common
;
1,3-bis(3-benzylimidazolium-1-ylmethyl)mesitylene dibromide
;
_chemical_name_systematic
;
3,3'-Dibenzyl-1,1'-(2,4,6-trimethyl-m-
phenylenedimethylene)diimidazol-3-ium dibromide
;
_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                 102.6110(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.9851(2)
_cell_length_b                   12.8044(2)
_cell_length_c                   25.6419(5)
_cell_measurement_reflns_used    9955
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      29.91
_cell_measurement_theta_min      2.32
_cell_volume                     2878.90(10)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.00(10)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type
;
Bruker SMART APEXII 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  0.0358
_diffrn_reflns_av_sigmaI/netI    0.0381
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            32884
_diffrn_reflns_theta_full        30.19
_diffrn_reflns_theta_max         30.19
_diffrn_reflns_theta_min         2.28
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.842
_exptl_absorpt_correction_T_max  0.5854
_exptl_absorpt_correction_T_min  0.3370
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1272
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.275
_refine_diff_density_min         -0.403
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         8490
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0601
_refine_ls_R_factor_gt           0.0404
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0549P)²+0.6972P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0938
_refine_ls_wR_factor_ref         0.1009
_reflns_number_gt                6550
_reflns_number_total             8490
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            wn2422.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2229544
_cod_database_fobs_code          2229544
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 0.6565(2) 0.78480(15) 0.80723(7) 0.0240(4) Uani d . 1 . .
N N2 0.4998(2) 0.82215(14) 0.85747(8) 0.0235(4) Uani d . 1 . .
N N3 0.9596(2) 0.88648(15) 1.09775(8) 0.0244(4) Uani d . 1 . .
N N4 1.1823(2) 0.82656(14) 1.09554(8) 0.0242(4) Uani d . 1 . .
C C1 0.9744(3) 0.8645(3) 0.74204(12) 0.0452(7) Uani d . 1 . .
H H1A 1.0412 0.8088 0.7517 0.054 Uiso calc R 1 . .
C C2 1.0150(4) 0.9467(3) 0.71276(14) 0.0591(9) Uani d . 1 . .
H H2A 1.1091 0.9461 0.7033 0.071 Uiso calc R 1 . .
C C3 0.9160(4) 1.0297(3) 0.69757(12) 0.0504(8) Uani d . 1 . .
H H3A 0.9425 1.0845 0.6776 0.060 Uiso calc R 1 . .
C C4 0.7775(3) 1.0297(2) 0.71252(11) 0.0395(6) Uani d . 1 . .
H H4A 0.7102 1.0850 0.7024 0.047 Uiso calc R 1 . .
C C5 0.7372(3) 0.94820(19) 0.74249(10) 0.0309(5) Uani d . 1 . .
H H5A 0.6441 0.9499 0.7527 0.037 Uiso calc R 1 . .
C C6 0.8349(3) 0.86441(19) 0.75719(9) 0.0274(5) Uani d . 1 . .
C C7 0.7989(3) 0.77211(19) 0.78865(9) 0.0268(5) Uani d . 1 . .
H H7A 0.7912 0.7101 0.7665 0.032 Uiso calc R 1 . .
H H7B 0.8822 0.7616 0.8193 0.032 Uiso calc R 1 . .
C C8 0.5118(3) 0.76704(19) 0.77738(10) 0.0292(5) Uani d . 1 . .
H H8A 0.4861 0.7428 0.7424 0.035 Uiso calc R 1 . .
C C9 0.4139(3) 0.79170(19) 0.80890(10) 0.0298(5) Uani d . 1 . .
H H9A 0.3080 0.7886 0.7993 0.036 Uiso calc R 1 . .
C C10 0.6473(2) 0.81899(16) 0.85554(9) 0.0216(4) Uani d . 1 . .
H H10A 0.7289 0.8374 0.8830 0.026 Uiso calc R 1 . .
C C11 0.4391(2) 0.85726(18) 0.90348(9) 0.0248(4) Uani d . 1 . .
H H11A 0.3343 0.8340 0.8989 0.030 Uiso calc R 1 . .
H H11B 0.4393 0.9330 0.9046 0.030 Uiso calc R 1 . .
C C12 0.5310(2) 0.81582(16) 0.95579(9) 0.0226(4) Uani d . 1 . .
C C13 0.6366(2) 0.87950(16) 0.98984(9) 0.0225(4) Uani d . 1 . .
C C14 0.7047(2) 0.84395(17) 1.04123(9) 0.0236(4) Uani d . 1 . .
C C15 0.6774(3) 0.74111(18) 1.05665(9) 0.0261(5) Uani d . 1 . .
C C16 0.5809(3) 0.67784(17) 1.02034(10) 0.0272(5) Uani d . 1 . .
H H16A 0.5668 0.6090 1.0298 0.033 Uiso calc R 1 . .
C C17 0.5045(2) 0.71272(17) 0.97056(9) 0.0249(5) Uani d . 1 . .
C C18 0.7980(3) 0.91657(17) 1.08167(10) 0.0269(5) Uani d . 1 . .
H H18A 0.7914 0.9865 1.0668 0.032 Uiso calc R 1 . .
H H18B 0.7547 0.9183 1.1132 0.032 Uiso calc R 1 . .
C C19 1.0401(2) 0.83681(17) 1.06739(9) 0.0236(4) Uani d . 1 . .
H H19A 1.0032 0.8134 1.0326 0.028 Uiso calc R 1 . .
C C20 1.0534(3) 0.90914(19) 1.14621(10) 0.0322(5) Uani d . 1 . .
H H20A 1.0258 0.9440 1.1745 0.039 Uiso calc R 1 . .
C C21 1.1933(3) 0.87145(19) 1.14526(10) 0.0315(5) Uani d . 1 . .
H H21A 1.2800 0.8750 1.1727 0.038 Uiso calc R 1 . .
C C22 1.3042(3) 0.76808(17) 1.07770(10) 0.0268(5) Uani d . 1 . .
H H22A 1.4030 0.7916 1.0976 0.032 Uiso calc R 1 . .
H H22B 1.2985 0.7816 1.0401 0.032 Uiso calc R 1 . .
C C23 1.2878(2) 0.65205(18) 1.08634(9) 0.0236(4) Uani d . 1 . .
C C24 1.1996(3) 0.59206(19) 1.04611(10) 0.0307(5) Uani d . 1 . .
H H24A 1.1554 0.6224 1.0134 0.037 Uiso calc R 1 . .
C C25 1.1774(3) 0.4869(2) 1.05463(12) 0.0395(6) Uani d . 1 . .
H H25A 1.1199 0.4464 1.0274 0.047 Uiso calc R 1 . .
C C26 1.2404(3) 0.44214(19) 1.10336(12) 0.0385(6) Uani d . 1 . .
H H26A 1.2218 0.3723 1.1095 0.046 Uiso calc R 1 . .
C C27 1.3312(3) 0.5008(2) 1.14307(11) 0.0360(6) Uani d . 1 . .
H H27A 1.3760 0.4701 1.1756 0.043 Uiso calc R 1 . .
C C28 1.3553(3) 0.6056(2) 1.13442(10) 0.0304(5) Uani d . 1 . .
H H28A 1.4171 0.6450 1.1611 0.036 Uiso calc R 1 . .
C C29 0.6784(3) 0.98590(17) 0.97157(10) 0.0263(5) Uani d . 1 . .
H H29A 0.7857 0.9975 0.9843 0.039 Uiso calc R 1 . .
H H29B 0.6224 1.0388 0.9856 0.039 Uiso calc R 1 . .
H H29C 0.6535 0.9888 0.9332 0.039 Uiso calc R 1 . .
C C30 0.3955(3) 0.64136(19) 0.93407(11) 0.0315(5) Uani d . 1 . .
H H30A 0.3917 0.5752 0.9513 0.047 Uiso calc R 1 . .
H H30B 0.4297 0.6314 0.9015 0.047 Uiso calc R 1 . .
H H30C 0.2956 0.6721 0.9262 0.047 Uiso calc R 1 . .
C C31 0.7495(3) 0.69928(19) 1.11128(10) 0.0336(5) Uani d . 1 . .
H H31A 0.7026 0.6341 1.1168 0.050 Uiso calc R 1 . .
H H31B 0.7352 0.7485 1.1380 0.050 Uiso calc R 1 . .
H H31C 0.8566 0.6887 1.1138 0.050 Uiso calc R 1 . .
Br Br1 0.03325(2) 0.815324(18) 0.928724(9) 0.02679(7) Uani d . 1 . .
Br Br2 0.59309(3) 0.572410(19) 0.692096(9) 0.03010(7) Uani d . 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'
Br Br -0.2901 2.4595 '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
C10 N1 C8 . . 109.14(18) ?
C10 N1 C7 . . 124.97(19) ?
C8 N1 C7 . . 125.85(19) ?
C10 N2 C9 . . 108.90(18) ?
C10 N2 C11 . . 125.60(19) ?
C9 N2 C11 . . 125.44(19) ?
C19 N3 C20 . . 109.00(19) ?
C19 N3 C18 . . 126.1(2) ?
C20 N3 C18 . . 124.88(19) ?
C19 N4 C21 . . 109.05(19) ?
C19 N4 C22 . . 124.8(2) ?
C21 N4 C22 . . 125.9(2) ?
C2 C1 C6 . . 120.8(3) ?
C2 C1 H1A . . 119.6 ?
C6 C1 H1A . . 119.6 ?
C3 C2 C1 . . 120.4(3) ?
C3 C2 H2A . . 119.8 ?
C1 C2 H2A . . 119.8 ?
C4 C3 C2 . . 119.0(3) ?
C4 C3 H3A . . 120.5 ?
C2 C3 H3A . . 120.5 ?
C3 C4 C5 . . 120.9(3) ?
C3 C4 H4A . . 119.6 ?
C5 C4 H4A . . 119.6 ?
C6 C5 C4 . . 120.4(2) ?
C6 C5 H5A . . 119.8 ?
C4 C5 H5A . . 119.8 ?
C5 C6 C1 . . 118.7(2) ?
C5 C6 C7 . . 123.8(2) ?
C1 C6 C7 . . 117.5(2) ?
N1 C7 C6 . . 113.04(19) ?
N1 C7 H7A . . 109.0 ?
C6 C7 H7A . . 109.0 ?
N1 C7 H7B . . 109.0 ?
C6 C7 H7B . . 109.0 ?
H7A C7 H7B . . 107.8 ?
C9 C8 N1 . . 106.7(2) ?
C9 C8 H8A . . 126.6 ?
N1 C8 H8A . . 126.6 ?
C8 C9 N2 . . 107.3(2) ?
C8 C9 H9A . . 126.3 ?
N2 C9 H9A . . 126.3 ?
N1 C10 N2 . . 107.92(19) ?
N1 C10 H10A . . 126.0 ?
N2 C10 H10A . . 126.0 ?
N2 C11 C12 . . 112.17(17) ?
N2 C11 H11A . . 109.2 ?
C12 C11 H11A . . 109.2 ?
N2 C11 H11B . . 109.2 ?
C12 C11 H11B . . 109.2 ?
H11A C11 H11B . . 107.9 ?
C13 C12 C17 . . 120.6(2) ?
C13 C12 C11 . . 120.90(19) ?
C17 C12 C11 . . 118.5(2) ?
C12 C13 C14 . . 119.6(2) ?
C12 C13 C29 . . 120.7(2) ?
C14 C13 C29 . . 119.7(2) ?
C13 C14 C15 . . 119.9(2) ?
C13 C14 C18 . . 120.7(2) ?
C15 C14 C18 . . 119.2(2) ?
C16 C15 C14 . . 118.6(2) ?
C16 C15 C31 . . 119.7(2) ?
C14 C15 C31 . . 121.7(2) ?
C17 C16 C15 . . 122.8(2) ?
C17 C16 H16A . . 118.6 ?
C15 C16 H16A . . 118.6 ?
C16 C17 C12 . . 118.1(2) ?
C16 C17 C30 . . 120.1(2) ?
C12 C17 C30 . . 121.8(2) ?
N3 C18 C14 . . 113.49(18) ?
N3 C18 H18A . . 108.9 ?
C14 C18 H18A . . 108.9 ?
N3 C18 H18B . . 108.9 ?
C14 C18 H18B . . 108.9 ?
H18A C18 H18B . . 107.7 ?
N4 C19 N3 . . 108.0(2) ?
N4 C19 H19A . . 126.0 ?
N3 C19 H19A . . 126.0 ?
C21 C20 N3 . . 107.3(2) ?
C21 C20 H20A . . 126.3 ?
N3 C20 H20A . . 126.3 ?
C20 C21 N4 . . 106.6(2) ?
C20 C21 H21A . . 126.7 ?
N4 C21 H21A . . 126.7 ?
N4 C22 C23 . . 110.43(17) ?
N4 C22 H22A . . 109.6 ?
C23 C22 H22A . . 109.6 ?
N4 C22 H22B . . 109.6 ?
C23 C22 H22B . . 109.6 ?
H22A C22 H22B . . 108.1 ?
C28 C23 C24 . . 119.5(2) ?
C28 C23 C22 . . 121.0(2) ?
C24 C23 C22 . . 119.5(2) ?
C25 C24 C23 . . 119.9(2) ?
C25 C24 H24A . . 120.0 ?
C23 C24 H24A . . 120.0 ?
C26 C25 C24 . . 120.2(3) ?
C26 C25 H25A . . 119.9 ?
C24 C25 H25A . . 119.9 ?
C25 C26 C27 . . 120.1(2) ?
C25 C26 H26A . . 119.9 ?
C27 C26 H26A . . 119.9 ?
C26 C27 C28 . . 119.8(2) ?
C26 C27 H27A . . 120.1 ?
C28 C27 H27A . . 120.1 ?
C23 C28 C27 . . 120.4(2) ?
C23 C28 H28A . . 119.8 ?
C27 C28 H28A . . 119.8 ?
C13 C29 H29A . . 109.5 ?
C13 C29 H29B . . 109.5 ?
H29A C29 H29B . . 109.5 ?
C13 C29 H29C . . 109.5 ?
H29A C29 H29C . . 109.5 ?
H29B C29 H29C . . 109.5 ?
C17 C30 H30A . . 109.5 ?
C17 C30 H30B . . 109.5 ?
H30A C30 H30B . . 109.5 ?
C17 C30 H30C . . 109.5 ?
H30A C30 H30C . . 109.5 ?
H30B C30 H30C . . 109.5 ?
C15 C31 H31A . . 109.5 ?
C15 C31 H31B . . 109.5 ?
H31A C31 H31B . . 109.5 ?
C15 C31 H31C . . 109.5 ?
H31A C31 H31C . . 109.5 ?
H31B C31 H31C . . 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 C10 . 1.333(3) ?
N1 C8 . 1.376(3) ?
N1 C7 . 1.468(3) ?
N2 C10 . 1.337(3) ?
N2 C9 . 1.371(3) ?
N2 C11 . 1.474(3) ?
N3 C19 . 1.334(3) ?
N3 C20 . 1.371(3) ?
N3 C18 . 1.472(3) ?
N4 C19 . 1.330(3) ?
N4 C21 . 1.382(3) ?
N4 C22 . 1.479(3) ?
C1 C2 . 1.387(4) ?
C1 C6 . 1.391(3) ?
C1 H1A . 0.9300 ?
C2 C3 . 1.386(5) ?
C2 H2A . 0.9300 ?
C3 C4 . 1.380(4) ?
C3 H3A . 0.9300 ?
C4 C5 . 1.390(4) ?
C4 H4A . 0.9300 ?
C5 C6 . 1.385(3) ?
C5 H5A . 0.9300 ?
C6 C7 . 1.505(3) ?
C7 H7A . 0.9700 ?
C7 H7B . 0.9700 ?
C8 C9 . 1.355(3) ?
C8 H8A . 0.9300 ?
C9 H9A . 0.9300 ?
C10 H10A . 0.9300 ?
C11 C12 . 1.510(3) ?
C11 H11A . 0.9700 ?
C11 H11B . 0.9700 ?
C12 C13 . 1.402(3) ?
C12 C17 . 1.408(3) ?
C13 C14 . 1.402(3) ?
C13 C29 . 1.515(3) ?
C14 C15 . 1.412(3) ?
C14 C18 . 1.504(3) ?
C15 C16 . 1.387(4) ?
C15 C31 . 1.507(3) ?
C16 C17 . 1.385(3) ?
C16 H16A . 0.9300 ?
C17 C30 . 1.506(3) ?
C18 H18A . 0.9700 ?
C18 H18B . 0.9700 ?
C19 H19A . 0.9300 ?
C20 C21 . 1.352(3) ?
C20 H20A . 0.9300 ?
C21 H21A . 0.9300 ?
C22 C23 . 1.514(3) ?
C22 H22A . 0.9700 ?
C22 H22B . 0.9700 ?
C23 C28 . 1.384(3) ?
C23 C24 . 1.388(3) ?
C24 C25 . 1.385(3) ?
C24 H24A . 0.9300 ?
C25 C26 . 1.379(4) ?
C25 H25A . 0.9300 ?
C26 C27 . 1.380(4) ?
C26 H26A . 0.9300 ?
C27 C28 . 1.384(4) ?
C27 H27A . 0.9300 ?
C28 H28A . 0.9300 ?
C29 H29A . 0.9600 ?
C29 H29B . 0.9600 ?
C29 H29C . 0.9600 ?
C30 H30A . 0.9600 ?
C30 H30B . 0.9600 ?
C30 H30C . 0.9600 ?
C31 H31A . 0.9600 ?
C31 H31B . 0.9600 ?
C31 H31C . 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
C7 H7A Br2 . 0.97 2.90 3.754(2) 147 yes
C7 H7B Br1 1_655 0.97 2.92 3.787(2) 149 yes
C8 H8A Br2 . 0.93 2.81 3.496(3) 132 yes
C10 H10A Br1 1_655 0.93 2.74 3.565(2) 148 yes
C18 H18B Br2 4_576 0.97 2.74 3.702(2) 172 yes
C19 H19A Br1 1_655 0.93 2.74 3.553(2) 147 yes
C21 H21A Br2 4_676 0.93 2.83 3.603(3) 141 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 . . . . -0.7(5) ?
C1 C2 C3 C4 . . . . 0.7(5) ?
C2 C3 C4 C5 . . . . 0.2(4) ?
C3 C4 C5 C6 . . . . -1.0(4) ?
C4 C5 C6 C1 . . . . 0.9(4) ?
C4 C5 C6 C7 . . . . -178.8(2) ?
C2 C1 C6 C5 . . . . -0.1(4) ?
C2 C1 C6 C7 . . . . 179.7(3) ?
C10 N1 C7 C6 . . . . -96.1(3) ?
C8 N1 C7 C6 . . . . 81.5(3) ?
C5 C6 C7 N1 . . . . -6.2(3) ?
C1 C6 C7 N1 . . . . 174.1(2) ?
C10 N1 C8 C9 . . . . 0.2(3) ?
C7 N1 C8 C9 . . . . -177.8(2) ?
N1 C8 C9 N2 . . . . -1.0(3) ?
C10 N2 C9 C8 . . . . 1.6(3) ?
C11 N2 C9 C8 . . . . 179.0(2) ?
C8 N1 C10 N2 . . . . 0.8(2) ?
C7 N1 C10 N2 . . . . 178.76(19) ?
C9 N2 C10 N1 . . . . -1.5(2) ?
C11 N2 C10 N1 . . . . -178.90(19) ?
C10 N2 C11 C12 . . . . -42.9(3) ?
C9 N2 C11 C12 . . . . 140.1(2) ?
N2 C11 C12 C13 . . . . 101.9(2) ?
N2 C11 C12 C17 . . . . -80.3(2) ?
C17 C12 C13 C14 . . . . -6.5(3) ?
C11 C12 C13 C14 . . . . 171.21(18) ?
C17 C12 C13 C29 . . . . 173.11(18) ?
C11 C12 C13 C29 . . . . -9.2(3) ?
C12 C13 C14 C15 . . . . 5.7(3) ?
C29 C13 C14 C15 . . . . -173.94(18) ?
C12 C13 C14 C18 . . . . -169.92(18) ?
C29 C13 C14 C18 . . . . 10.4(3) ?
C13 C14 C15 C16 . . . . -1.0(3) ?
C18 C14 C15 C16 . . . . 174.71(19) ?
C13 C14 C15 C31 . . . . 179.4(2) ?
C18 C14 C15 C31 . . . . -5.0(3) ?
C14 C15 C16 C17 . . . . -3.1(3) ?
C31 C15 C16 C17 . . . . 176.5(2) ?
C15 C16 C17 C12 . . . . 2.4(3) ?
C15 C16 C17 C30 . . . . -177.1(2) ?
C13 C12 C17 C16 . . . . 2.5(3) ?
C11 C12 C17 C16 . . . . -175.25(18) ?
C13 C12 C17 C30 . . . . -178.02(19) ?
C11 C12 C17 C30 . . . . 4.2(3) ?
C19 N3 C18 C14 . . . . 30.3(3) ?
C20 N3 C18 C14 . . . . -152.4(2) ?
C13 C14 C18 N3 . . . . -116.1(2) ?
C15 C14 C18 N3 . . . . 68.3(3) ?
C21 N4 C19 N3 . . . . -0.3(3) ?
C22 N4 C19 N3 . . . . 174.75(19) ?
C20 N3 C19 N4 . . . . 0.5(3) ?
C18 N3 C19 N4 . . . . 178.19(19) ?
C19 N3 C20 C21 . . . . -0.6(3) ?
C18 N3 C20 C21 . . . . -178.2(2) ?
N3 C20 C21 N4 . . . . 0.4(3) ?
C19 N4 C21 C20 . . . . 0.0(3) ?
C22 N4 C21 C20 . . . . -175.0(2) ?
C19 N4 C22 C23 . . . . -79.9(3) ?
C21 N4 C22 C23 . . . . 94.4(3) ?
N4 C22 C23 C28 . . . . -88.0(3) ?
N4 C22 C23 C24 . . . . 89.8(3) ?
C28 C23 C24 C25 . . . . 1.2(3) ?
C22 C23 C24 C25 . . . . -176.7(2) ?
C23 C24 C25 C26 . . . . 1.2(4) ?
C24 C25 C26 C27 . . . . -2.7(4) ?
C25 C26 C27 C28 . . . . 1.8(4) ?
C24 C23 C28 C27 . . . . -2.1(3) ?
C22 C23 C28 C27 . . . . 175.7(2) ?
C26 C27 C28 C23 . . . . 0.6(4) ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30656557
