#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2202117.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_2202117
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2003
_journal_volume  59
_journal_page_first  o469
_journal_page_last  o471
_publ_section_title
;
\b-Form of di-tert-butyl
1,4-dioxo-3,6-diphenyl-1,2,4,5-tetrahydropyrrolo[3,4-c]pyrrole-
2,5-dicarboxylate
;
loop_
_publ_author_name
  'Mizuguchi, Jin'
_chemical_formula_moiety  'C28 H28 N2 O6'
_chemical_formula_sum  'C28 H28 N2 O6'
_chemical_formula_iupac  'C28 H28 N2 O6'
_chemical_formula_weight  488.54
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/c'
loop_
_symmetry_equiv_pos_as_xyz
  x,y,z
  -x,1/2+y,1/2-z
  -x,-y,-z
  x,1/2-y,1/2+z
_cell_length_a  12.798(2)
_cell_length_b  10.4660(10)
_cell_length_c  19.215(3)
_cell_angle_alpha  90
_cell_angle_beta  108.100(10)
_cell_angle_gamma  90
_cell_volume  2446.5(6)
_cell_formula_units_Z  4
_cell_measurement_temperature  93.2
_exptl_crystal_density_diffrn  1.326
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 0.6688(2) -0.0640(2) 0.05850(10)
  0.0379(7) Uani d . 1.00 . . O
  O2 0.7958(2) 0.3998(2) -0.07140(10)
  0.0346(7) Uani d . 1.00 . . O
  O3 0.8421(2) 0.1088(2) -0.19260(10)
  0.0341(7) Uani d . 1.00 . . O
  O4 0.9380(2) 0.2800(2) -0.13250(10)
  0.0335(7) Uani d . 1.00 . . O
  O5 0.6344(2) 0.0634(2) 0.17620(10)
  0.0314(7) Uani d . 1.00 . . O
  O6 0.5092(2) 0.2123(2) 0.11630(10)
  0.0351(7) Uani d . 1.00 . . O
  N1 0.6573(2) 0.1566(2) 0.07790(10)
  0.0291(8) Uani d . 1.00 . . N
  N2 0.8246(2) 0.1790(2) -0.08300(10)
  0.0288(8) Uani d . 1.00 . . N
  C1 0.6779(3) 0.2701(3) 0.0430(2) 0.0310(10)
  Uani d . 1.00 . . C
  C2 0.7221(3) 0.2345(3) -0.0093(2) 0.0285(10) Uani d . 1.00 . . C
  C3 0.7828(3) 0.2904(3) -0.0546(2) 0.0294(10) Uani d . 1.00 . . C
  C4 0.7948(3) 0.0642(3) -0.0545(2) 0.0292(10) Uani d . 1.00 . . C
  C5 0.7315(3) 0.0984(3) -0.0113(2) 0.0294(10) Uani d . 1.00 . . C
  C6 0.6868(3) 0.0446(3) 0.0430(2) 0.0320(10)
  Uani d . 1.00 . . C
  C7 0.6630(3) 0.3980(3) 0.0695(2) 0.0281(10) Uani d . 1.00 . . C
  C8 0.6788(3) 0.4249(3) 0.1432(2) 0.0330(10)
  Uani d . 1.00 . . C
  C9 0.6702(3) 0.5496(3) 0.1655(2) 0.0315(10) Uani d . 1.00 . . C
  C10 0.6428(3) 0.6475(3) 0.1150(2) 0.0340(10)
  Uani d . 1.00 . . C
  C11 0.6257(3) 0.6213(3) 0.0417(2) 0.0330(10)
  Uani d . 1.00 . . C
  C12 0.6365(3) 0.4984(3) 0.0186(2) 0.0306(10) Uani d . 1.00 . . C
  C13 0.8678(3) 0.1838(3) -0.1428(2) 0.0301(10) Uani d . 1.00 . . C
  C14 0.5903(3) 0.1489(3) 0.1245(2) 0.0300(10)
  Uani d . 1.00 . . C
  C15 0.8375(3) -0.0624(3) -0.0634(2) 0.0307(10) Uani d . 1.00 . . C
  C16 0.9387(3) -0.0819(3) -0.0753(2) 0.0330(10)
  Uani d . 1.00 . . C
  C17 0.9784(3) -0.2045(3) -0.0758(2) 0.0330(10)
  Uani d . 1.00 . . C
  C18 0.9195(3) -0.3095(3) -0.0657(2) 0.0350(10)
  Uani d . 1.00 . . C
  C19 0.8179(3) -0.2914(3) -0.0554(2) 0.0340(10)
  Uani d . 1.00 . . C
  C20 0.7762(3) -0.1687(3) -0.0548(2) 0.0330(10)
  Uani d . 1.00 . . C
  C21 0.9954(3) 0.3107(3) -0.1875(2) 0.0330(10)
  Uani d . 1.00 . . C
  C22 1.0522(3) 0.4355(3) -0.1582(2) 0.0410(10)
  Uani d . 1.00 . . C
  C23 0.9129(3) 0.3298(3) -0.2622(2) 0.0400(10)
  Uani d . 1.00 . . C
  C24 1.0770(3) 0.2047(3) -0.1858(2) 0.0440(10)
  Uani d . 1.00 . . C
  C25 0.5760(3) 0.0245(3) 0.2287(2) 0.0310(10)
  Uani d . 1.00 . . C
  C26 0.5667(3) 0.1392(3) 0.2742(2) 0.0350(10)
  Uani d . 1.00 . . C
  C27 0.4665(3) -0.0328(3) 0.1871(2) 0.0380(10)
  Uani d . 1.00 . . C
  C28 0.6536(3) -0.0746(3) 0.2749(2) 0.0360(10)
  Uani d . 1.00 . . C
  H1 0.6956 0.3578 0.1782 0.0389 Uiso calc . 1.00 . . H
  H2 0.6837 0.5676 0.2161 0.0389 Uiso calc . 1.00 . . H
  H3 0.6353 0.7326 0.1305 0.0414 Uiso calc . 1.00 . . H
  H4 0.6061 0.6884 0.0066 0.0405 Uiso calc . 1.00 . . H
  H5 0.6264 0.4822 -0.0319 0.0370 Uiso calc . 1.00 . . H
  H6 0.9802 -0.0108 -0.0830 0.0397 Uiso calc . 1.00 . . H
  H7 1.0479 -0.2169 -0.0834 0.0395 Uiso calc . 1.00 . . H
  H8 0.9481 -0.3933 -0.0659 0.0425 Uiso calc . 1.00 . . H
  H9 0.7765 -0.3634 -0.0485 0.0412 Uiso calc . 1.00 . . H
  H10 0.7059 -0.1572 -0.0487 0.0401 Uiso calc . 1.00 . . H
  H11 1.1008 0.4227 -0.1098 0.0492 Uiso calc . 1.00 . . H
  H12 1.0925 0.4650 -0.1887 0.0492 Uiso calc . 1.00 . . H
  H13 0.9985 0.4977 -0.1565 0.0492 Uiso calc . 1.00 . . H
  H14 0.8640 0.3969 -0.2604 0.0473 Uiso calc . 1.00 . . H
  H15 0.9496 0.3492 -0.2966 0.0473 Uiso calc . 1.00 . . H
  H16 0.8714 0.2526 -0.2768 0.0473 Uiso calc . 1.00 . . H
  H17 1.0386 0.1254 -0.1971 0.0518 Uiso calc . 1.00 . . H
  H18 1.1143 0.2215 -0.2199 0.0518 Uiso calc . 1.00 . . H
  H19 1.1285 0.1991 -0.1377 0.0518 Uiso calc . 1.00 . . H
  H20 0.6380 0.1698 0.3003 0.0411 Uiso calc . 1.00 . . H
  H21 0.5265 0.2052 0.2430 0.0411 Uiso calc . 1.00 . . H
  H22 0.5292 0.1160 0.3080 0.0411 Uiso calc . 1.00 . . H
  H23 0.4235 0.0276 0.1536 0.0442 Uiso calc . 1.00 . . H
  H24 0.4779 -0.1063 0.1607 0.0442 Uiso calc . 1.00 . . H
  H25 0.4286 -0.0585 0.2203 0.0442 Uiso calc . 1.00 . . H
  H26 0.6246 -0.1067 0.3115 0.0426 Uiso calc . 1.00 . . H
  H27 0.6622 -0.1430 0.2447 0.0426 Uiso calc . 1.00 . . H
  H28 0.7234 -0.0365 0.2980 0.0426 Uiso calc . 1.00 . . 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 0.054(2) 0.0220(10)
  0.0430(10)
  -0.0020(10)
  0.0240(10)
  0.0020(10)
  O2 0.046(2) 0.0200(10)
  0.0400(10)
  0.0010(10)
  0.0160(10)
  0.0040(10)
  O3 0.045(2) 0.0260(10)
  0.0310(10)
  -0.0030(10)
  0.0120(10)
  -0.0040(10)
  O4 0.040(2) 0.0240(10)
  0.0380(10)
  -0.0070(10)
  0.0150(10)
  -0.0030(10)
  O5 0.0390(10)
  0.0230(10)
  0.0310(10)
  0.0020(10)
  0.0090(10)
  0.0060(10)
  O6 0.036(2) 0.0270(10)
  0.044(2) 0.0030(10)
  0.0140(10)
  0.0060(10)
  N1 0.044(2) 0.0180(10)
  0.030(2) 0.0030(10)
  0.0180(10)
  -0.0020(10)
  N2 0.040(2) 0.0190(10)
  0.030(2) -0.0010(10)
  0.0150(10)
  -0.0020(10)
  C1 0.035(2) 0.023(2) 0.035(2) -0.001(2) 0.009(2) 0.003(2)
  C2 0.035(2) 0.021(2) 0.030(2) 0.000(2) 0.012(2) 0.000(2)
  C3 0.039(2) 0.023(2) 0.023(2) 0.003(2) 0.007(2) -0.006(2)
  C4 0.037(2) 0.021(2) 0.027(2) -0.003(2) 0.007(2) 0.0050(10)
  C5 0.039(2) 0.022(2) 0.027(2) -0.001(2) 0.009(2) 0.0000(10)
  C6 0.040(2) 0.024(2) 0.033(2) 0.002(2) 0.012(2) 0.001(2)
  C7 0.031(2) 0.021(2) 0.032(2) 0.001(2) 0.009(2) -0.0010(10)
  C8 0.034(2) 0.024(2) 0.039(2) -0.002(2) 0.010(2) 0.002(2)
  C9 0.036(2) 0.028(2) 0.032(2) -0.003(2) 0.012(2) -0.003(2)
  C10 0.039(2) 0.024(2) 0.042(2) 0.003(2) 0.016(2) 0.000(2)
  C11 0.039(2) 0.023(2) 0.038(2) 0.001(2) 0.012(2) 0.002(2)
  C12 0.035(2) 0.028(2) 0.027(2) 0.001(2) 0.006(2) 0.002(2)
  C13 0.033(2) 0.021(2) 0.032(2) 0.004(2) 0.004(2) 0.001(2)
  C14 0.040(2) 0.022(2) 0.025(2) -0.006(2) 0.006(2) -0.003(2)
  C15 0.038(2) 0.020(2) 0.030(2) -0.002(2) 0.006(2) 0.000(2)
  C16 0.041(2) 0.025(2) 0.031(2) -0.005(2) 0.009(2) -0.001(2)
  C17 0.038(2) 0.029(2) 0.032(2) 0.003(2) 0.013(2) 0.002(2)
  C18 0.047(2) 0.022(2) 0.036(2) 0.003(2) 0.013(2) -0.003(2)
  C19 0.052(2) 0.024(2) 0.031(2) -0.005(2) 0.018(2) 0.000(2)
  C20 0.036(2) 0.025(2) 0.041(2) -0.002(2) 0.015(2) -0.004(2)
  C21 0.039(2) 0.026(2) 0.037(2) 0.000(2) 0.015(2) 0.000(2)
  C22 0.047(2) 0.029(2) 0.047(2) -0.005(2) 0.015(2) 0.001(2)
  C23 0.048(2) 0.034(2) 0.041(2) -0.006(2) 0.018(2) 0.001(2)
  C24 0.045(2) 0.034(2) 0.058(3) -0.003(2) 0.021(2) 0.003(2)
  C25 0.039(2) 0.024(2) 0.031(2) -0.005(2) 0.013(2) 0.003(2)
  C26 0.047(2) 0.028(2) 0.033(2) -0.002(2) 0.014(2) 0.001(2)
  C27 0.052(3) 0.024(2) 0.038(2) -0.003(2) 0.015(2) 0.001(2)
  C28 0.047(2) 0.024(2) 0.037(2) -0.001(2) 0.013(2) 0.001(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  O1 C6 . . 1.215(4) yes
  O2 C3 . . 1.215(4) yes
  O3 C13 . . 1.202(4) yes
  O4 C13 . . 1.324(4) yes
  O4 C21 . . 1.497(5) yes
  O5 C14 . . 1.326(4) yes
  O5 C25 . . 1.487(5) yes
  O6 C14 . . 1.200(4) yes
  N1 C1 . . 1.429(4) yes
  N1 C6 . . 1.457(4) yes
  N1 C14 . . 1.422(5) yes
  N2 C3 . . 1.458(4) yes
  N2 C4 . . 1.421(4) yes
  N2 C13 . . 1.422(5) yes
  C1 C2 . . 1.349(5) yes
  C1 C7 . . 1.466(5) yes
  C2 C3 . . 1.457(5) yes
  C2 C5 . . 1.430(4) yes
  C4 C5 . . 1.375(5) yes
  C4 C15 . . 1.463(5) yes
  C5 C6 . . 1.452(5) yes
  C7 C8 . . 1.397(5) ?
  C7 C12 . . 1.403(4) ?
  C8 C9 . . 1.389(4) ?
  C8 H1 . . 0.950 no
  C9 C10 . . 1.380(4) ?
  C9 H2 . . 0.951 no
  C10 C11 . . 1.384(5) ?
  C10 H3 . . 0.954 no
  C11 C12 . . 1.382(5) ?
  C11 H4 . . 0.951 no
  C12 H5 . . 0.953 no
  C15 C16 . . 1.399(6) ?
  C15 C20 . . 1.399(5) ?
  C16 C17 . . 1.382(5) ?
  C16 H6 . . 0.952 no
  C17 C18 . . 1.379(5) ?
  C17 H7 . . 0.954 no
  C18 C19 . . 1.387(6) ?
  C18 H8 . . 0.951 no
  C19 C20 . . 1.392(5) ?
  C19 H9 . . 0.954 no
  C20 H10 . . 0.951 no
  C21 C22 . . 1.515(4) ?
  C21 C23 . . 1.509(4) ?
  C21 C24 . . 1.516(5) ?
  C22 H11 . . 0.954 no
  C22 H12 . . 0.944 no
  C22 H13 . . 0.955 no
  C23 H14 . . 0.949 no
  C23 H15 . . 0.944 no
  C23 H16 . . 0.959 no
  C24 H17 . . 0.955 no
  C24 H18 . . 0.940 no
  C24 H19 . . 0.956 no
  C25 C26 . . 1.511(5) ?
  C25 C27 . . 1.505(4) ?
  C25 C28 . . 1.518(4) ?
  C26 H20 . . 0.950 no
  C26 H21 . . 0.953 no
  C26 H22 . . 0.951 no
  C27 H23 . . 0.947 no
  C27 H24 . . 0.957 no
  C27 H25 . . 0.952 no
  C28 H26 . . 0.953 no
  C28 H27 . . 0.948 no
  C28 H28 . . 0.952 no