#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/00/7100054.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_7100054
loop_
_publ_author_name
'C. Aakeroy'
'John Desper'
'Joaquin F. Urbina'
_publ_section_title
;
Supramolecular Reagents: Versatile Tools for
Non-covalent Synthesis
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b503718b
_journal_year                    2005
_chemical_formula_moiety
;
(C14 H13 N3) (C7 H4 N2 O6) (C7 H5 N O4)
;
_chemical_formula_sum            'C28 H22 N6 O10'
_chemical_formula_weight         602.52
_chemical_name_common
;
1-(3-pyridylmethyl)-2-methyl-BzIm, 3,5-diNO2PhCOOH, 4-
NO2PhCOOH
;
_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 91.012(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.7318(8)
_cell_length_b                   7.0062(7)
_cell_length_c                   49.395(5)
_cell_measurement_temperature    173(2)
_cell_volume                     2675.3(5)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.496
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7100054
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_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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N11 N -0.0320(2) 0.6078(3) 0.36744(4) 0.0304(5) Uani 1 1 d . . .
C12 C -0.1101(3) 0.4346(3) 0.36862(5) 0.0309(6) Uani 1 1 d . . .
N13 N -0.1003(2) 0.3420(3) 0.34568(4) 0.0317(5) Uani 1 1 d . . .
C14 C -0.0130(3) 0.4608(3) 0.32804(5) 0.0295(5) Uani 1 1 d . . .
C15 C 0.0282(3) 0.4368(4) 0.30113(5) 0.0391(6) Uani 1 1 d . . .
H15 H 0.0028 0.3213 0.2918 0.047 Uiso 1 1 calc R . .
C16 C 0.1074(3) 0.5868(4) 0.28850(6) 0.0443(7) Uani 1 1 d . . .
H16 H 0.1361 0.5752 0.2700 0.053 Uiso 1 1 calc R . .
C17 C 0.1469(3) 0.7554(4) 0.30210(6) 0.0452(7) Uani 1 1 d . . .
H17 H 0.2015 0.8559 0.2926 0.054 Uiso 1 1 calc R . .
C18 C 0.1094(3) 0.7802(4) 0.32878(6) 0.0376(6) Uani 1 1 d . . .
H18 H 0.1372 0.8950 0.3381 0.045 Uiso 1 1 calc R . .
C19 C 0.0287(3) 0.6295(3) 0.34154(5) 0.0280(5) Uani 1 1 d . . .
C20 C -0.1993(3) 0.3636(4) 0.39293(5) 0.0416(7) Uani 1 1 d . . .
H20A H -0.2950 0.4495 0.3972 0.062 Uiso 1 1 calc R . .
H20B H -0.1173 0.3589 0.4083 0.062 Uiso 1 1 calc R . .
H20C H -0.2448 0.2352 0.3894 0.062 Uiso 1 1 calc R . .
N21 N 0.4014(2) 0.6264(3) 0.42514(4) 0.0356(5) Uani 1 1 d . . .
C22 C 0.2461(3) 0.6143(3) 0.41289(5) 0.0315(6) Uani 1 1 d . . .
H22 H 0.1883 0.4947 0.4129 0.038 Uiso 1 1 calc R . .
C23 C 0.1657(3) 0.7671(3) 0.40026(5) 0.0304(6) Uani 1 1 d . . .
C24 C 0.2528(3) 0.9382(4) 0.39984(5) 0.0363(6) Uani 1 1 d . . .
H24 H 0.2029 1.0460 0.3910 0.044 Uiso 1 1 calc R . .
C25 C 0.4136(3) 0.9518(4) 0.41235(5) 0.0401(7) Uani 1 1 d . . .
H25 H 0.4757 1.0687 0.4122 0.048 Uiso 1 1 calc R . .
C26 C 0.4818(3) 0.7947(4) 0.42487(5) 0.0376(6) Uani 1 1 d . . .
H26 H 0.5912 0.8057 0.4338 0.045 Uiso 1 1 calc R . .
C27 C -0.0150(3) 0.7494(4) 0.38883(5) 0.0370(6) Uani 1 1 d . . .
H27A H -0.0938 0.7152 0.4036 0.044 Uiso 1 1 calc R . .
H27B H -0.0520 0.8750 0.3816 0.044 Uiso 1 1 calc R . .
C31 C 0.7225(3) 0.2867(3) 0.49259(5) 0.0313(6) Uani 1 1 d . . .
C32 C 0.8359(3) 0.3572(4) 0.51209(5) 0.0356(6) Uani 1 1 d . . .
H32 H 0.8567 0.4907 0.5132 0.043 Uiso 1 1 calc R . .
C33 C 0.9187(3) 0.2363(3) 0.52994(5) 0.0324(6) Uani 1 1 d . . .
H33 H 1.0009 0.2833 0.5428 0.039 Uiso 1 1 calc R . .
C34 C 0.8791(3) 0.0454(3) 0.52863(5) 0.0291(5) Uani 1 1 d . . .
N34 N 0.9666(3) -0.0837(3) 0.54784(4) 0.0369(5) Uani 1 1 d . . .
O34 O 1.0815(2) -0.0186(3) 0.56244(4) 0.0435(5) Uani 1 1 d . . .
O35 O 0.9213(3) -0.2509(3) 0.54840(4) 0.0519(5) Uani 1 1 d . . .
C35 C 0.7645(3) -0.0292(4) 0.50997(5) 0.0333(6) Uani 1 1 d . . .
H35 H 0.7384 -0.1617 0.5098 0.040 Uiso 1 1 calc R . .
C36 C 0.6885(3) 0.0930(3) 0.49152(5) 0.0328(6) Uani 1 1 d . . .
H36 H 0.6120 0.0440 0.4779 0.039 Uiso 1 1 calc R . .
C37 C 0.6433(3) 0.4250(4) 0.47311(5) 0.0377(6) Uani 1 1 d . . .
O37 O 0.5323(2) 0.3505(3) 0.45562(4) 0.0437(5) Uani 1 1 d . . .
H37 H 0.479(3) 0.462(4) 0.4430(6) 0.052 Uiso 1 1 d . . .
O38 O 0.6800(3) 0.5931(3) 0.47352(4) 0.0616(6) Uani 1 1 d . . .
C41 C 0.6157(3) 0.7561(3) 0.32564(5) 0.0284(5) Uani 1 1 d . . .
C42 C 0.6539(3) 0.7219(3) 0.29885(5) 0.0299(6) Uani 1 1 d . . .
H42 H 0.7146 0.8140 0.2886 0.036 Uiso 1 1 calc R . .
C43 C 0.6025(3) 0.5526(4) 0.28731(5) 0.0337(6) Uani 1 1 d . . .
N43 N 0.6469(3) 0.5146(4) 0.25913(5) 0.0497(6) Uani 1 1 d . . .
O43 O 0.7285(3) 0.6335(3) 0.24688(4) 0.0559(6) Uani 1 1 d . . .
O44 O 0.6030(4) 0.3621(4) 0.24961(5) 0.1044(11) Uani 1 1 d . . .
C44 C 0.5131(3) 0.4153(4) 0.30112(5) 0.0334(6) Uani 1 1 d . . .
H44 H 0.4785 0.2991 0.2927 0.040 Uiso 1 1 calc R . .
C45 C 0.4758(3) 0.4542(3) 0.32769(5) 0.0290(5) Uani 1 1 d . . .
N45 N 0.3813(3) 0.3105(3) 0.34311(5) 0.0375(5) Uani 1 1 d . . .
O45 O 0.3364(2) 0.1652(2) 0.33149(4) 0.0484(5) Uani 1 1 d . . .
O46 O 0.3520(3) 0.3453(3) 0.36680(4) 0.0524(5) Uani 1 1 d . . .
C46 C 0.5254(3) 0.6209(3) 0.34011(5) 0.0302(6) Uani 1 1 d . . .
H46 H 0.4980 0.6433 0.3585 0.036 Uiso 1 1 calc R . .
C47 C 0.6761(3) 0.9324(3) 0.33957(5) 0.0315(6) Uani 1 1 d . . .
O47 O 0.7492(2) 1.0554(3) 0.32372(4) 0.0392(5) Uani 1 1 d . . .
H47 H 0.804(3) 1.164(4) 0.3343(5) 0.047 Uiso 1 1 d . . .
O48 O 0.6600(2) 0.9527(3) 0.36375(4) 0.0422(5) Uani 1 1 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
N11 C12 1.357(3) . ?
N11 C19 1.379(3) . ?
N11 C27 1.454(3) . ?
C12 N13 1.309(3) . ?
C12 C20 1.482(4) . ?
N13 C14 1.388(3) . ?
C14 C15 1.383(3) . ?
C14 C19 1.392(3) . ?
C15 C16 1.373(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.390(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.366(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.384(3) . ?
C18 H18 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
N21 C26 1.333(3) . ?
N21 C22 1.338(3) . ?
C22 C23 1.381(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.375(3) . ?
C23 C27 1.503(3) . ?
C24 C25 1.381(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.364(4) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C31 C32 1.382(3) . ?
C31 C36 1.384(3) . ?
C31 C37 1.490(4) . ?
C32 C33 1.373(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.373(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.371(3) . ?
C34 N34 1.468(3) . ?
N34 O34 1.222(2) . ?
N34 O35 1.223(3) . ?
C35 C36 1.375(3) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 O38 1.211(3) . ?
C37 O37 1.315(3) . ?
O37 H37 1.08(3) . ?
C41 C42 1.382(3) . ?
C41 C46 1.383(3) . ?
C41 C47 1.485(3) . ?
C42 C43 1.371(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.373(3) . ?
C43 N43 1.464(3) . ?
N43 O43 1.213(3) . ?
N43 O44 1.213(3) . ?
C44 C45 1.376(3) . ?
C44 H44 0.9500 . ?
C45 C46 1.370(3) . ?
C45 N45 1.466(3) . ?
N45 O45 1.216(3) . ?
N45 O46 1.220(3) . ?
C46 H46 0.9500 . ?
C47 O48 1.212(3) . ?
C47 O47 1.300(3) . ?
O47 H47 1.01(3) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21150395
