#------------------------------------------------------------------------------
#$Date: 2022-09-15 14:59:16 +0300 (Thu, 15 Sep 2022) $
#$Revision: 277875 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/02/8100202.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_8100202
loop_
_publ_author_name
'Ji, Bao-Ming'
'Jian, Fang-Fang'
'Sun, Ping-Ping'
'Du, Chen-Xia'
'Ding, Kui-Ling'
_publ_section_title
;
Crystal structure of [bis(2-benzimidazolylmethyl)(2-benzimidazoliummethyl)]
amine 3-nitrobenzoate 3-nitrobenzoic acid, (C₂₄H₂₂N₇)(C₇H₄NO₄)
(C₇H₅NO₄)
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              466
_journal_page_last               468
_journal_volume                  219
_journal_year                    2004
_chemical_formula_sum            'C38 H31 N9 O8'
_chemical_formula_weight         741.72
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                91.230(2)
_cell_angle_beta                 100.087(2)
_cell_angle_gamma                114.9190(10)
_cell_formula_units_Z            2
_cell_length_a                   12.2678(10)
_cell_length_b                   12.4912(10)
_cell_length_c                   13.3483(10)
_cell_measurement_temperature    293(2)
_cell_volume                     1816.0(2)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.356
_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 
;
_cod_database_code               8100202
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O -0.19949(13) -0.25150(13) 0.20203(12) 0.0624(4) Uani 1 2 i d . . .
O2 O -0.21308(16) -0.11698(16) 0.30334(15) 0.1006(7) Uani 1 2 i d . . .
O3 O 0.15901(19) 0.23637(17) 0.44563(17) 0.1019(7) Uani 1 2 i d . . .
O4 O 0.31280(17) 0.29273(16) 0.37258(15) 0.0988(7) Uani 1 2 i d . . .
O5 O -0.14729(16) 0.65566(17) 0.81173(15) 0.0906(6) Uani 1 2 i d . . .
H31 H -0.2069(3) 0.566(4) 0.957(3) 0.22(2) Uiso 1 2 i d D . .
O6 O -0.12435(19) 0.6041(2) 0.96945(16) 0.1029(7) Uani 1 2 i d D . .
O7 O 0.4353(2) 0.8685(3) 1.13858(17) 0.1512(12) Uani 1 2 i d . . .
O8 O 0.2808(3) 0.7281(3) 1.1773(2) 0.1286(11) Uani 1 2 i d . . .
N1 N 0.52844(13) 0.57178(13) 0.30677(11) 0.0368(4) Uani 1 2 i d . . .
N2 N 0.71412(16) 0.42143(15) 0.41808(12) 0.0433(4) Uani 1 2 i d D . .
N3 N 0.77006(15) 0.57333(16) 0.32800(13) 0.0434(4) Uani 1 2 i d . . .
N4 N 0.55899(16) 0.64587(15) 0.10138(12) 0.0450(4) Uani 1 2 i d . . .
N5 N 0.35977(14) 0.52846(14) 0.05442(12) 0.0426(4) Uani 1 2 i d . . .
N6 N 0.45217(15) 0.74100(14) 0.48498(12) 0.0424(4) Uani 1 2 i d . . .
N7 N 0.60376(16) 0.81016(15) 0.40098(13) 0.0452(4) Uani 1 2 i d . . .
N8 N 0.2095(2) 0.22379(18) 0.37958(18) 0.0697(6) Uani 1 2 i d . . .
N9 N 0.3282(3) 0.8035(3) 1.1201(2) 0.1024(10) Uani 1 2 i d . . .
C1 C 0.57612(19) 0.5212(2) 0.39230(15) 0.0392(5) Uani 1 2 i d . . .
C2 C 0.43893(19) 0.60942(19) 0.33513(16) 0.0410(5) Uani 1 2 i d . . .
C3 C 0.4710(2) 0.48776(18) 0.21291(15) 0.0411(5) Uani 1 2 i d . . .
C4 C 0.68543(17) 0.50472(16) 0.37790(13) 0.0364(5) Uani 1 2 i d . . .
C5 C 0.82468(19) 0.43734(19) 0.39183(15) 0.0473(5) Uani 1 2 i d . . .
C6 C 0.8950(3) 0.3740(3) 0.4110(2) 0.0669(7) Uani 1 2 i d . . .
C7 C 0.9988(3) 0.4122(3) 0.3709(2) 0.0832(9) Uani 1 2 i d . . .
C8 C 1.0340(3) 0.5084(3) 0.3140(2) 0.0826(9) Uani 1 2 i d . . .
C9 C 0.9657(2) 0.5707(3) 0.2946(2) 0.0645(7) Uani 1 2 i d . . .
C10 C 0.86010(18) 0.53301(19) 0.33477(15) 0.0467(5) Uani 1 2 i d . . .
C11 C 0.46146(18) 0.55324(17) 0.12212(14) 0.0388(5) Uani 1 2 i d . . .
C12 C 0.39453(18) 0.61095(17) -0.01638(14) 0.0415(5) Uani 1 2 i d . . .
C13 C 0.3251(2) 0.6279(2) -0.10394(16) 0.0524(6) Uani 1 2 i d . . .
C14 C 0.3848(3) 0.7192(2) -0.15795(17) 0.0587(6) Uani 1 2 i d . . .
C15 C 0.5091(3) 0.7928(2) -0.12742(18) 0.0613(7) Uani 1 2 i d . . .
C16 C 0.5796(2) 0.7777(2) -0.04142(17) 0.0561(6) Uani 1 2 i d . . .
C17 C 0.51953(18) 0.68507(17) 0.01313(14) 0.0422(5) Uani 1 2 i d . . .
C18 C 0.49904(18) 0.71950(17) 0.40834(14) 0.0382(5) Uani 1 2 i d . . .
C19 C 0.62897(19) 0.89860(18) 0.47792(16) 0.0463(5) Uani 1 2 i d . . .
C20 C 0.7260(2) 1.0106(2) 0.5051(2) 0.0642(7) Uani 1 2 i d . . .
C21 C 0.7199(3) 1.0769(3) 0.5860(2) 0.0793(9) Uani 1 2 i d . . .
C22 C 0.6239(3) 1.0345(3) 0.6372(2) 0.0762(8) Uani 1 2 i d . . .
C23 C 0.5298(3) 0.9241(2) 0.61105(17) 0.0601(7) Uani 1 2 i d . . .
C24 C 0.5337(2) 0.85528(18) 0.53001(15) 0.0449(5) Uani 1 2 i d . . .
C25 C -0.1584(2) -0.1511(2) 0.24997(18) 0.0552(6) Uani 1 2 i d . . .
C26 C -0.03229(18) -0.06193(18) 0.24217(16) 0.0467(5) Uani 1 2 i d . . .
C27 C 0.0205(2) -0.0745(2) 0.1624(2) 0.0677(7) Uani 1 2 i d . . .
C28 C 0.1348(3) 0.0110(3) 0.1536(3) 0.0869(9) Uani 1 2 i d . . .
C29 C 0.1963(2) 0.1086(2) 0.2236(2) 0.0745(8) Uani 1 2 i d . . .
C30 C 0.14357(19) 0.11893(18) 0.30283(18) 0.0542(6) Uani 1 2 i d . . .
C31 C 0.03096(19) 0.03619(19) 0.31408(18) 0.0496(6) Uani 1 2 i d . . .
C32 C -0.0853(3) 0.6613(2) 0.8961(2) 0.0715(7) Uani 1 2 i d . . .
C33 C 0.0515(2) 0.7398(2) 0.9215(2) 0.0627(7) Uani 1 2 i d . . .
C34 C 0.1019(3) 0.8223(3) 0.8575(3) 0.0814(8) Uani 1 2 i d . . .
C35 C 0.2231(3) 0.9004(3) 0.8795(3) 0.0871(9) Uani 1 2 i d . . .
C36 C 0.2976(3) 0.8953(3) 0.9657(3) 0.0767(8) Uani 1 2 i d . . .
C37 C 0.2483(2) 0.8106(2) 1.02987(19) 0.0644(7) Uani 1 2 i d . . .
C38 C 0.1245(2) 0.7331(2) 1.0096(2) 0.0630(7) Uani 1 2 i d . . .
H1 H 0.6037(15) 0.5795(15) 0.4559(13) 0.046(5) Uiso 1 2 i d . . .
H2 H 0.5153(16) 0.4457(16) 0.4077(13) 0.044(5) Uiso 1 2 i d . . .
H3 H 0.3773(16) 0.5504(16) 0.3643(13) 0.041(5) Uiso 1 2 i d . . .
H4 H 0.3919(17) 0.6266(17) 0.2729(15) 0.061(6) Uiso 1 2 i d . . .
H5 H 0.3853(16) 0.4250(15) 0.2164(12) 0.039(5) Uiso 1 2 i d . . .
H6 H 0.5237(16) 0.4471(15) 0.2056(12) 0.042(5) Uiso 1 2 i d . . .
H7 H 0.8700(19) 0.3085(19) 0.4522(16) 0.066(7) Uiso 1 2 i d . . .
H8 H 1.042(2) 0.3699(19) 0.3801(16) 0.071(8) Uiso 1 2 i d . . .
H9 H 1.104(2) 0.527(2) 0.2837(19) 0.100(9) Uiso 1 2 i d . . .
H10 H 0.980(2) 0.631(2) 0.2511(17) 0.082(9) Uiso 1 2 i d . . .
H11 H 0.2410(19) 0.5783(18) -0.1203(15) 0.060(7) Uiso 1 2 i d . . .
H12 H 0.3378(18) 0.7339(17) -0.2168(15) 0.063(7) Uiso 1 2 i d . . .
H13 H 0.5473(19) 0.8567(19) -0.1649(16) 0.072(7) Uiso 1 2 i d . . .
H14 H 0.666(2) 0.8259(19) -0.0175(16) 0.076(8) Uiso 1 2 i d . . .
H15 H 0.7932(19) 1.0369(19) 0.4680(16) 0.064(7) Uiso 1 2 i d . . .
H16 H 0.777(2) 1.148(2) 0.6042(17) 0.076(8) Uiso 1 2 i d . . .
H17 H 0.6191(19) 1.085(2) 0.6928(17) 0.080(7) Uiso 1 2 i d . . .
H18 H 0.4645(18) 0.8954(18) 0.6457(15) 0.060(7) Uiso 1 2 i d . . .
H20 H 0.7745(18) 0.6333(18) 0.2970(15) 0.051(7) Uiso 1 2 i d . . .
H21 H 0.638(2) 0.6788(19) 0.1404(16) 0.068(7) Uiso 1 2 i d . . .
H22 H 0.656(2) 0.8163(19) 0.3571(16) 0.075(8) Uiso 1 2 i d . . .
H23 H -0.0212(19) -0.1433(19) 0.1139(16) 0.071(7) Uiso 1 2 i d . . .
H24 H 0.163(2) 0.000(2) 0.094(2) 0.107(10) Uiso 1 2 i d . . .
H25 H 0.271(2) 0.170(2) 0.2132(17) 0.086(8) Uiso 1 2 i d . . .
H26 H -0.0050(18) 0.0464(17) 0.3690(15) 0.061(7) Uiso 1 2 i d . . .
H27 H 0.384(2) 0.943(2) 0.9839(18) 0.090(8) Uiso 1 2 i d . . .
H28 H 0.256(3) 0.961(3) 0.834(2) 0.137(13) Uiso 1 2 i d . . .
H29 H 0.049(2) 0.821(2) 0.796(2) 0.101(10) Uiso 1 2 i d . . .
H30 H 0.090(2) 0.675(2) 1.0502(17) 0.076(8) Uiso 1 2 i d . . .
H19 H 0.657(2) 0.361(2) 0.4529(19) 0.126(11) Uiso 1 2 i d D . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C25 1.248(2) . yes
O2 C25 1.239(2) . yes
O3 N8 1.205(2) . yes
O4 N8 1.217(2) . yes
O5 C32 1.226(3) . yes
O6 C32 1.266(3) . ?
O6 H31 0.9002(11) . ?
O7 N9 1.194(4) . yes
O8 N9 1.238(4) . ?
N1 C2 1.464(2) . yes
N1 C1 1.467(2) . yes
N1 C3 1.476(2) . yes
N2 C4 1.327(2) . yes
N2 C5 1.394(2) . ?
N2 H19 0.981(17) . ?
N3 C4 1.332(2) . yes
N3 C10 1.385(2) . ?
N3 H20 0.85(2) . ?
N4 C11 1.345(2) . yes
N4 C17 1.374(2) . ?
N4 H21 0.92(2) . ?
N5 C11 1.318(2) . yes
N5 C12 1.396(2) . ?
N6 C18 1.332(2) . yes
N6 C24 1.396(2) . ?
N7 C18 1.329(2) . yes
N7 C19 1.387(2) . ?
N7 H22 0.92(2) . ?
N8 C30 1.476(3) . yes
N9 C37 1.443(3) . ?
C1 C4 1.483(3) . ?
C1 H1 1.014(17) . ?
C1 H2 0.979(19) . ?
C2 C18 1.492(3) . ?
C2 H3 0.955(18) . ?
C2 H4 1.007(19) . ?
C3 C11 1.492(3) . ?
C3 H5 1.024(17) . ?
C3 H6 0.991(17) . ?
C5 C10 1.384(3) . ?
C5 C6 1.394(3) . ?
C6 C7 1.368(4) . ?
C6 H7 0.97(2) . ?
C7 C8 1.387(4) . ?
C7 H8 0.89(2) . ?
C8 C9 1.362(4) . ?
C8 H9 0.96(3) . ?
C9 C10 1.389(3) . ?
C9 H10 0.94(2) . ?
C12 C17 1.393(3) . ?
C12 C13 1.397(3) . ?
C13 C14 1.368(3) . ?
C13 H11 0.93(2) . ?
C14 C15 1.386(3) . ?
C14 H12 0.96(2) . ?
C15 C16 1.378(3) . ?
C15 H13 0.94(2) . ?
C16 C17 1.385(3) . ?
C16 H14 0.96(2) . ?
C19 C24 1.382(3) . ?
C19 C20 1.389(3) . ?
C20 C21 1.379(4) . ?
C20 H15 0.98(2) . ?
C21 C22 1.381(4) . ?
C21 H16 0.86(2) . ?
C22 C23 1.361(4) . ?
C22 H17 0.99(2) . ?
C23 C24 1.387(3) . ?
C23 H18 0.94(2) . ?
C25 C26 1.502(3) . ?
C26 C27 1.378(3) . ?
C26 C31 1.383(3) . ?
C27 C28 1.387(3) . ?
C27 H23 0.95(2) . ?
C28 C29 1.363(4) . ?
C28 H24 0.94(3) . ?
C29 C30 1.363(3) . ?
C29 H25 0.95(2) . ?
C30 C31 1.369(3) . ?
C31 H26 0.952(19) . ?
C32 C33 1.514(3) . ?
C33 C34 1.364(4) . ?
C33 C38 1.375(3) . ?
C34 C35 1.364(4) . ?
C34 H29 0.95(2) . ?
C35 C36 1.360(4) . ?
C35 H28 0.97(3) . ?
C36 C37 1.379(4) . ?
C36 H27 0.96(2) . ?
C37 C38 1.387(3) . ?
C38 H30 0.92(2) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21122483
