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#$Date: 2018-06-14 04:32:00 +0300 (Thu, 14 Jun 2018) $
#$Revision: 208360 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/06/8100693.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.
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data_8100693
loop_
_publ_author_name
'Gream, G. E.'
'Kirkbride, P. K.'
'Tiekink, E. R. T.'
_publ_section_title
;
Crystal structure of 5-(E)-benzylidenebicyclo[4.2.2]deca-2,7-diene-
9,9,10,10-tetracarbonitrile, C₂₁H₁₄N₄
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              355
_journal_page_last               356
_journal_volume                  217
_journal_year                    2002
_chemical_formula_structural     'C21 H14 N4'
_chemical_formula_sum            'C21 H14 N4'
_chemical_formula_weight         322.36
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_cell_angle_alpha                91.92(1)
_cell_angle_beta                 99.16(1)
_cell_angle_gamma                101.20(2)
_cell_formula_units_Z            2
_cell_length_a                   7.630(2)
_cell_length_b                   9.497(2)
_cell_length_c                   12.467(2)
_cell_measurement_temperature    293(2)
_cell_volume                     872.9(3)
_diffrn_ambient_temperature      293
_exptl_crystal_density_diffrn    1.226
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-14

 Updating _geom_bond_atom_site_label_1 and _geom_bond_atom_site_label_2 data
 values to establish relationships between rows in different loops.

 Antanas Vaitkus,
 2018-06-14
;
_cod_database_code               8100693
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N9a N 0.3437(2) 0.7777(2) 0.38831(15) 0.0502(5) Uani 1 1 d . . .
N9b N -0.0399(2) 0.6633(2) 0.10250(14) 0.0531(5) Uani 1 2 d . . .
N10a N 0.6256(2) 0.51071(17) 0.32280(13) 0.0382(4) Uani 1 2 d . . .
N10b N 0.3917(2) 0.62940(18) 0.02672(14) 0.0434(5) Uani 1 2 d . . .
C1 C 0.0581(2) 0.4493(2) 0.31154(14) 0.0339(5) Uani 1 2 d . . .
H1 H -0.0267 0.4986 0.3414 0.041 Uiso 1 2 calc R . .
C2 C 0.1753(2) 0.3994(2) 0.40646(15) 0.0344(5) Uani 1 2 d . . .
H2 H 0.1963 0.4562 0.4712 0.041 Uiso 1 2 calc R . .
C3 C 0.2519(2) 0.2852(2) 0.40941(15) 0.0368(5) Uani 1 2 d . . .
H3 H 0.3248 0.2763 0.4751 0.044 Uiso 1 2 calc R . .
C4 C 0.2387(3) 0.1681(2) 0.32241(15) 0.0370(5) Uani 1 2 d . . .
H4a H 0.3015 0.0958 0.3539 0.044 Uiso 1 2 calc R . .
H4b H 0.1121 0.1226 0.3005 0.044 Uiso 1 2 calc R . .
C5 C 0.3148(2) 0.21518(18) 0.22172(14) 0.0289(4) Uani 1 2 d . . .
C5a C 0.4477(2) 0.16414(18) 0.18598(15) 0.0312(5) Uani 1 2 d . . .
H5a H 0.4708 0.1916 0.1179 0.037 Uiso 1 2 calc R . .
C6 C 0.2265(2) 0.32090(19) 0.15316(14) 0.0299(4) Uani 1 2 d . . .
H6 H 0.2488 0.3069 0.0787 0.036 Uiso 1 2 calc R . .
C7 C 0.0242(2) 0.2880(2) 0.14910(16) 0.0379(5) Uani 1 2 d . . .
H7 H -0.0492 0.2307 0.0908 0.045 Uiso 1 2 calc R . .
C8 C -0.0511(2) 0.3384(2) 0.22586(16) 0.0403(5) Uani 1 2 d . . .
H8 H -0.1736 0.3048 0.2270 0.048 Uiso 1 2 calc R . .
C9 C 0.1778(2) 0.56140(19) 0.25032(14) 0.0287(4) Uani 1 2 d . . .
C9a C 0.2767(3) 0.6842(2) 0.32576(15) 0.0330(5) Uani 1 2 d . . .
C9b C 0.0559(3) 0.6177(2) 0.16549(15) 0.0359(5) Uani 1 2 d . . .
C10 C 0.3121(2) 0.48576(19) 0.19384(13) 0.0257(4) Uani 1 2 d . . .
C10a C 0.4868(2) 0.49739(19) 0.26918(14) 0.0272(4) Uani 1 2 d . . .
C10b C 0.3581(2) 0.5667(2) 0.09958(15) 0.0284(4) Uani 1 2 d . . .
C51 C 0.5627(2) 0.07044(19) 0.23946(15) 0.0300(4) Uani 1 2 d . . .
C52 C 0.6068(3) -0.0389(2) 0.17843(16) 0.0405(5) Uani 1 2 d . . .
H52 H 0.5582 -0.0548 0.1047 0.049 Uiso 1 2 calc R . .
C53 C 0.7216(3) -0.1244(2) 0.22524(19) 0.0487(6) Uani 1 2 d . . .
H53 H 0.7476 -0.1983 0.1835 0.058 Uiso 1 2 calc R . .
C54 C 0.7975(3) -0.1000(2) 0.33388(19) 0.0470(6) Uani 1 2 d . . .
H54 H 0.8755 -0.1569 0.3655 0.056 Uiso 1 2 calc R . .
C55 C 0.7575(3) 0.0082(2) 0.39518(17) 0.0416(5) Uani 1 2 d . . .
H55 H 0.8089 0.0247 0.4684 0.050 Uiso 1 2 calc R . .
C56 C 0.6416(3) 0.0929(2) 0.34911(15) 0.0360(5) Uani 1 2 d . . .
H56 H 0.6157 0.1659 0.3918 0.043 Uiso 1 2 calc R . .
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
N9b C9b 1.141(2) . ?
N9a C9a 1.144(2) . ?
N10a C10a 1.141(2) . ?
N10b C10b 1.139(2) . ?
C1 C8 1.498(3) . ?
C1 C2 1.513(2) . ?
C1 C9 1.565(3) . ?
C2 C3 1.327(3) . ?
C3 C4 1.505(3) . ?
C4 C5 1.511(3) . ?
C5 C5a 1.335(3) . ?
C5 C6 1.526(2) . ?
C5a C51 1.471(3) . ?
C6 C7 1.507(3) . ?
C6 C10 1.606(2) . ?
C7 C8 1.314(3) . ?
C9 C9a 1.474(3) . ?
C9 C9b 1.479(3) . ?
C9 C10 1.594(2) . ?
C10b C10 1.477(3) . ?
C10 C10a 1.486(3) . ?
C51 C52 1.391(3) . ?
C51 C56 1.395(3) . ?
C52 C53 1.383(3) . ?
C53 C54 1.379(3) . ?
C54 C55 1.370(3) . ?
C55 C56 1.380(3) . ?
