#------------------------------------------------------------------------------
#$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: svn://www.crystallography.net/cod/cif/2/2202118.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_2202118
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2003
_journal_volume  59
_journal_page_first  o472
_journal_page_last  o473
_publ_section_title
;
Di-tert-butyl 3,6-bis(2-methylphenyl)-1,4-dioxo-1,2,4,5-
tetrahydropyrrolo[3,4-c]pyrrole-2,5-dicarboxylate
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
loop_
_publ_author_name
  'Mizuguchi, Jin'
_chemical_formula_moiety  'C30 H32 N2 O6'
_chemical_formula_sum  'C30 H32 N2 O6'
_chemical_formula_iupac  'C30 H32 N2 O6'
_chemical_formula_weight  516.59
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  x,y,z
  1/2-x,1/2+y,1/2-z
  -x,-y,-z
  1/2+x,1/2-y,1/2+z
_cell_length_a  7.1480(10)
_cell_length_b  14.148(3)
_cell_length_c  13.065(2)
_cell_angle_alpha  90
_cell_angle_beta  95.729(8)
_cell_angle_gamma  90
_cell_volume  1314.7(4)
_cell_formula_units_Z  2
_cell_measurement_temperature  93.2
_exptl_crystal_density_diffrn  1.305
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 0.5113(2) 0.60720(10)
  0.30710(10)
  0.0368(6) Uani d . 1.00 . . O
  O2 0.2681(2) 0.48830(10)
  0.18220(10)
  0.0410(6) Uani d . 1.00 . . O
  O3 0.0431(2) 0.44150(10)
  0.28320(10)
  0.0311(5) Uani d . 1.00 . . O
  N1 0.3296(3) 0.47890(10)
  0.35820(10)
  0.0285(6) Uani d . 1.00 . . N
  C1 0.4748(3) 0.5508(2) 0.3722(2) 0.0320(8) Uani d . 1.00 . . C
  C2 0.3152(3) 0.4277(2) 0.4515(2) 0.0282(8) Uani d . 1.00 . . C
  C3 0.4485(3) 0.4633(2) 0.5214(2) 0.0286(8) Uani d . 1.00 . . C
  C4 0.1805(4) 0.3506(2) 0.4632(2) 0.0337(8) Uani d . 1.00 . . C
  C5 0.1886(4) 0.2654(2) 0.4109(2) 0.0361(9) Uani d . 1.00 . . C
  C6 0.0587(4) 0.1932(2) 0.4297(2) 0.0381(9) Uani d . 1.00 . . C
  C7 -0.0718(4) 0.2090(2) 0.4976(2) 0.0415(9) Uani d . 1.00 . . C
  C8 -0.0807(4) 0.2940(2) 0.5504(2) 0.0444(10) Uani d . 1.00 . . C
  C9 0.0461(4) 0.3640(2) 0.5350(2) 0.0424(9) Uani d . 1.00 . . C
  C10 0.3378(4) 0.2478(2) 0.3438(2) 0.0443(9) Uani d . 1.00 . . C
  C11 0.2117(4) 0.4703(2) 0.2638(2) 0.0335(8) Uani d . 1.00 . . C
  C12 -0.1026(4) 0.4160(2) 0.1978(2) 0.0321(8) Uani d . 1.00 . . C
  C13 -0.1674(4) 0.5058(2) 0.1412(2) 0.0419(9) Uani d . 1.00 . . C
  C14 -0.0268(4) 0.3432(2) 0.1283(2) 0.0414(9) Uani d . 1.00 . . C
  C15 -0.2543(4) 0.3740(2) 0.2560(2) 0.0416(9) Uani d . 1.00 . . C
  H1 0.0611 0.1338 0.3959 0.0472 Uiso calc . 1.00 . . H
  H2 -0.1598 0.1611 0.5084 0.0505 Uiso calc . 1.00 . . H
  H3 -0.1729 0.3025 0.5965 0.0539 Uiso calc . 1.00 . . H
  H4 0.0430 0.4211 0.5730 0.0513 Uiso calc . 1.00 . . H
  H5 -0.0635 0.5352 0.1147 0.0529 Uiso calc . 1.00 . . H
  H6 -0.2609 0.4912 0.0873 0.0529 Uiso calc . 1.00 . . H
  H7 -0.2186 0.5482 0.1884 0.0529 Uiso calc . 1.00 . . H
  H8 0.0100 0.2882 0.1670 0.0512 Uiso calc . 1.00 . . H
  H9 -0.1201 0.3274 0.0746 0.0512 Uiso calc . 1.00 . . H
  H10 0.0803 0.3687 0.0998 0.0512 Uiso calc . 1.00 . . H
  H11 -0.2976 0.4201 0.3012 0.0514 Uiso calc . 1.00 . . H
  H12 -0.3574 0.3547 0.2083 0.0514 Uiso calc . 1.00 . . H
  H13 -0.2069 0.3210 0.2943 0.0514 Uiso calc . 1.00 . . H
  H14 0.3237 0.1860 0.3121 0.0525 Uiso calc . 1.00 . . H
  H15 0.3333 0.2933 0.2884 0.0525 Uiso calc . 1.00 . . H
  H16 0.4594 0.2508 0.3805 0.0525 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 0.0360(10)
  0.0400(10)
  0.0340(10)
  -0.0100(9) 0.0006(9) 0.0040(9)
  O2 0.0340(10)
  0.0570(10)
  0.0330(10)
  -0.0120(10) 0.0044(9) 0.0000(10)
  O3 0.0210(10)
  0.0380(10)
  0.0340(10)
  -0.0042(8) 0.0000(8) 0.0002(8)
  N1 0.0210(10)
  0.0370(10)
  0.0260(10)
  -0.0060(10)
  0.0001(9) 0.0010(10)
  C1 0.025(2) 0.035(2) 0.037(2) -0.0040(10)
  0.0030(10)
  -0.0020(10)
  C2 0.021(2) 0.035(2) 0.0290(10)
  0.0010(10)
  0.0050(10)
  0.0000(10)
  C3 0.020(2) 0.036(2) 0.029(2) -0.0030(10)
  -0.0010(10)
  0.0000(10)
  C4 0.028(2) 0.036(2) 0.035(2) -0.0030(10)
  -0.0090(10)
  0.0000(10)
  C5 0.024(2) 0.046(2) 0.037(2) 0.0040(10)
  -0.0060(10)
  0.0000(10)
  C6 0.029(2) 0.044(2) 0.040(2) -0.0070(10)
  -0.0050(10)
  0.0010(10)
  C7 0.043(2) 0.038(2) 0.043(2) -0.0030(10)
  0.0050(10)
  0.0010(10)
  C8 0.040(2) 0.051(2) 0.044(2) -0.007(2) 0.0080(10)
  0.003(2)
  C9 0.029(2) 0.049(2) 0.048(2) -0.0100(10)
  -0.0030(10)
  0.004(2)
  C10 0.036(2) 0.047(2) 0.049(2) -0.004(2) -0.0020(10)
  0.001(2)
  C11 0.026(2) 0.034(2) 0.040(2) -0.0040(10)
  0.0020(10)
  -0.0030(10)
  C12 0.021(2) 0.039(2) 0.034(2) -0.0010(10)
  -0.0050(10)
  0.0000(10)
  C13 0.034(2) 0.046(2) 0.043(2) 0.0000(10)
  -0.0080(10)
  0.0050(10)
  C14 0.034(2) 0.047(2) 0.042(2) -0.0060(10)
  -0.0040(10)
  -0.0080(10)
  C15 0.025(2) 0.052(2) 0.047(2) -0.0030(10)
  -0.0040(10)
  0.0000(10)
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 C1 . . 1.214(3) yes
  O2 C11 . . 1.205(3) yes
  O3 C11 . . 1.320(3) yes
  O3 C12 . . 1.492(3) yes
  N1 C1 . . 1.452(3) yes
  N1 C2 . . 1.430(3) yes
  N1 C11 . . 1.428(3) yes
  C1 C3 . 3_666 1.456(4) yes
  C2 C3 . . 1.350(3) yes
  C2 C4 . . 1.473(4) yes
  C3 C3 . 3_666 1.420(5) yes
  C4 C5 . . 1.390(4) ?
  C4 C9 . . 1.421(4) ?
  C5 C6 . . 1.419(4) ?
  C5 C10 . . 1.468(4) ?
  C6 C7 . . 1.368(4) ?
  C6 H1 . . 0.951 no
  C7 C8 . . 1.391(4) ?
  C7 H2 . . 0.945 no
  C8 C9 . . 1.370(4) ?
  C8 H3 . . 0.944 no
  C9 H4 . . 0.950 no
  C10 H14 . . 0.968 no
  C10 H15 . . 0.967 no
  C10 H16 . . 0.951 no
  C12 C13 . . 1.518(4) ?
  C12 C14 . . 1.510(4) ?
  C12 C15 . . 1.507(4) ?
  C13 H5 . . 0.947 no
  C13 H6 . . 0.944 no
  C13 H7 . . 0.959 no
  C14 H8 . . 0.951 no
  C14 H9 . . 0.946 no
  C14 H10 . . 0.954 no
  C15 H11 . . 0.952 no
  C15 H12 . . 0.956 no
  C15 H13 . . 0.946 no