#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2202316.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_2202316
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2003
_journal_volume  59
_journal_page_first  o994
_journal_page_last  o996
_publ_section_title
;
A tetrakis(secondary amide) derivative of norbornadiene:
7-isopropylidene-N,N',N'',N'''-tetraphenylnorborna-2,5-
diene-2,3,5,6-tetracarboxamide
;
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_[local]_cod_cif_authors_sg_H-M  'C 2/c'
loop_
_publ_author_name
  'Winkler, Torsten'
  'Herges, Rainer'
  'Jones, Peter G.'
  'Dix, Ina'
_chemical_formula_moiety  'C38 H32 N4 O4'
_chemical_formula_sum  'C38 H32 N4 O4'
_chemical_formula_iupac  'C38 H32 N4 O4'
_chemical_formula_weight  608.68
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y, -z+1/2'
  'x+1/2, y+1/2, z'
  '-x+1/2, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y, z-1/2'
  '-x+1/2, -y+1/2, -z'
  'x+1/2, -y+1/2, z-1/2'
_cell_length_a  26.8424(16)
_cell_length_b  7.8024(6)
_cell_length_c  14.8652(10)
_cell_angle_alpha  90.00
_cell_angle_beta  104.708(3)
_cell_angle_gamma  90.00
_cell_volume  3011.3(4)
_cell_formula_units_Z  4
_cell_measurement_temperature  143(2)
_exptl_crystal_density_diffrn  1.343
_diffrn_ambient_temperature  143(2)
loop_
_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
_atom_site_type_symbol
  O1 0.46797(3) 0.35143(11) 0.52949(5) 0.02332(18) Uani d . 1 . . O
  O2 0.36315(3) 0.35672(13) 0.72491(6) 0.0296(2) Uani d . 1 . . O
  N1 0.38661(4) 0.36042(13) 0.55369(6) 0.0228(2) Uani d . 1 . . N
  N2 0.41657(4) 0.34689(12) 0.87225(6) 0.0210(2) Uani d . 1 . . N
  C1 0.50972(4) 0.57821(13) 0.68071(7) 0.0187(2) Uani d . 1 . . C
  H1 0.5178 0.6228 0.6229 0.022 Uiso calc R 1 . . H
  C2 0.45922(4) 0.47532(13) 0.66846(7) 0.0187(2) Uani d . 1 . . C
  C3 0.44755(4) 0.47485(13) 0.75173(7) 0.0186(2) Uani d . 1 . . C
  C7 0.5000 0.71112(19) 0.7500 0.0197(3) Uani d S 1 . . C
  C8 0.5000 0.8815(2) 0.7500 0.0260(3) Uani d S 1 . . C
  C9 0.51408(5) 0.98602(17) 0.67509(10) 0.0355(3) Uani d . 1 . . C
  H9A 0.5205 0.9094 0.6270 0.043 Uiso calc R 1 . . H
  H9B 0.5452 1.0528 0.7021 0.043 Uiso calc R 1 . . H
  H9C 0.4857 1.0640 0.6474 0.043 Uiso calc R 1 . . H
  C11 0.43792(4) 0.38790(13) 0.57765(7) 0.0192(2) Uani d . 1 . . C
  C12 0.35563(4) 0.30243(15) 0.46707(7) 0.0229(2) Uani d . 1 . . C
  C13 0.30257(5) 0.32864(18) 0.44993(9) 0.0308(3) Uani d . 1 . . C
  H13 0.2887 0.3827 0.4955 0.037 Uiso calc R 1 . . H
  C14 0.27008(5) 0.2755(2) 0.36612(10) 0.0385(3) Uani d . 1 . . C
  H14 0.2340 0.2938 0.3543 0.046 Uiso calc R 1 . . H
  C15 0.29029(5) 0.1958(2) 0.29948(10) 0.0420(3) Uani d . 1 . . C
  H15 0.2681 0.1591 0.2423 0.050 Uiso calc R 1 . . H
  C16 0.34278(5) 0.1701(2) 0.31684(9) 0.0400(3) Uani d . 1 . . C
  H16 0.3565 0.1166 0.2710 0.048 Uiso calc R 1 . . H
  C17 0.37573(5) 0.22157(18) 0.40043(8) 0.0308(3) Uani d . 1 . . C
  H17 0.4117 0.2018 0.4121 0.037 Uiso calc R 1 . . H
  C18 0.40481(4) 0.38759(14) 0.78059(7) 0.0204(2) Uani d . 1 . . C
  C19 0.38458(4) 0.26695(14) 0.92247(8) 0.0224(2) Uani d . 1 . . C
  C20 0.40866(5) 0.20366(17) 1.01043(8) 0.0286(3) Uani d . 1 . . C
  H20 0.4450 0.2108 1.0327 0.034 Uiso calc R 1 . . H
  C21 0.37974(5) 0.13022(19) 1.06563(9) 0.0355(3) Uani d . 1 . . C
  H21 0.3964 0.0882 1.1258 0.043 Uiso calc R 1 . . H
  C22 0.32671(6) 0.11802(19) 1.03323(10) 0.0364(3) Uani d . 1 . . C
  H22 0.3068 0.0684 1.0710 0.044 Uiso calc R 1 . . H
  C23 0.30298(5) 0.1786(2) 0.94543(10) 0.0385(3) Uani d . 1 . . C
  H23 0.2667 0.1686 0.9228 0.046 Uiso calc R 1 . . H
  C24 0.33141(5) 0.25421(19) 0.88948(9) 0.0330(3) Uani d . 1 . . C
  H24 0.3146 0.2965 0.8295 0.040 Uiso calc R 1 . . H
  H02 0.4486(6) 0.3646(19) 0.9054(11) 0.030(4) Uiso d . 1 . . H
  H01 0.3711(6) 0.384(2) 0.5986(11) 0.037(4) Uiso d . 1 . . H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
  O1 0.0206(4) 0.0294(4) 0.0208(4) -0.0016(3) 0.0068(3) -0.0005(3)
  O2 0.0198(4) 0.0450(5) 0.0239(4) -0.0088(4) 0.0051(3) -0.0015(4)
  N1 0.0186(4) 0.0292(5) 0.0205(4) -0.0021(4) 0.0050(3) -0.0023(4)
  N2 0.0181(4) 0.0242(5) 0.0215(4) -0.0020(4) 0.0067(3) -0.0008(3)
  C1 0.0172(5) 0.0178(5) 0.0213(5) 0.0001(4) 0.0055(4) 0.0016(4)
  C2 0.0155(4) 0.0186(5) 0.0216(5) 0.0000(4) 0.0041(4) 0.0016(4)
  C3 0.0158(4) 0.0177(5) 0.0219(5) 0.0008(4) 0.0042(4) -0.0001(4)
  C7 0.0154(6) 0.0201(7) 0.0239(7) 0.000 0.0055(5) 0.000
  C8 0.0219(7) 0.0202(7) 0.0368(9) 0.000 0.0093(6) 0.000
  C9 0.0372(7) 0.0217(6) 0.0510(8) -0.0006(5) 0.0174(6) 0.0074(5)
  C11 0.0197(5) 0.0190(5) 0.0184(5) -0.0004(4) 0.0040(4) 0.0032(4)
  C12 0.0208(5) 0.0251(5) 0.0216(5) -0.0032(4) 0.0031(4) 0.0012(4)
  C13 0.0233(6) 0.0360(7) 0.0314(6) 0.0017(5) 0.0038(5) -0.0043(5)
  C14 0.0225(6) 0.0494(8) 0.0378(7) 0.0037(6) -0.0027(5) -0.0055(6)
  C15 0.0330(7) 0.0571(9) 0.0290(6) -0.0014(6) -0.0049(5) -0.0090(6)
  C16 0.0349(7) 0.0572(9) 0.0271(6) -0.0039(6) 0.0066(5) -0.0121(6)
  C17 0.0233(6) 0.0416(7) 0.0271(6) -0.0039(5) 0.0058(4) -0.0059(5)
  C18 0.0195(5) 0.0213(5) 0.0219(5) -0.0006(4) 0.0076(4) -0.0019(4)
  C19 0.0249(5) 0.0217(5) 0.0234(5) -0.0026(4) 0.0112(4) -0.0025(4)
  C20 0.0280(6) 0.0336(6) 0.0242(5) -0.0094(5) 0.0065(4) -0.0009(5)
  C21 0.0397(7) 0.0428(8) 0.0249(6) -0.0113(6) 0.0098(5) 0.0036(5)
  C22 0.0378(7) 0.0426(7) 0.0346(7) -0.0089(6) 0.0199(5) 0.0022(6)
  C23 0.0251(6) 0.0531(9) 0.0410(7) -0.0033(6) 0.0153(5) 0.0056(6)
  C24 0.0236(6) 0.0467(8) 0.0310(6) 0.0012(5) 0.0111(5) 0.0067(6)
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
  O1 C11 . 1.2399(13) ?
  O2 C18 . 1.2343(14) ?
  N1 C11 . 1.3493(14) ?
  N1 C12 . 1.4180(14) ?
  N1 H01 . 0.891(17) ?
  N2 C18 . 1.3560(14) ?
  N2 C19 . 1.4175(13) ?
  N2 H02 . 0.887(16) ?
  C1 C7 . 1.5300(14) ?
  C1 C3 2_656 1.5457(14) ?
  C1 C2 . 1.5459(14) ?
  C1 H1 . 1.0000 ?
  C2 C3 . 1.3518(14) ?
  C2 C11 . 1.4907(14) ?
  C3 C18 . 1.4879(14) ?
  C7 C8 . 1.329(2) ?
  C8 C9 . 1.5039(15) ?
  C9 H9A . 0.9800 ?
  C9 H9B . 0.9800 ?
  C9 H9C . 0.9800 ?
  C12 C17 . 1.3934(16) ?
  C12 C13 . 1.3966(16) ?
  C13 C14 . 1.3903(18) ?
  C13 H13 . 0.9500 ?
  C14 C15 . 1.392(2) ?
  C14 H14 . 0.9500 ?
  C15 C16 . 1.381(2) ?
  C15 H15 . 0.9500 ?
  C16 C17 . 1.3890(17) ?
  C16 H16 . 0.9500 ?
  C17 H17 . 0.9500 ?
  C19 C24 . 1.3900(17) ?
  C19 C20 . 1.3936(16) ?
  C20 C21 . 1.3885(16) ?
  C20 H20 . 0.9500 ?
  C21 C22 . 1.385(2) ?
  C21 H21 . 0.9500 ?
  C22 C23 . 1.382(2) ?
  C22 H22 . 0.9500 ?
  C23 C24 . 1.3944(17) ?
  C23 H23 . 0.9500 ?
  C24 H24 . 0.9500 ?
_cod_database_code 2202316