#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2000219.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_2000219
_journal_name_full 'Acta Cryst. C'
_journal_year   1991
_journal_volume  47
_journal_page_first  2156
_journal_page_last  2159
loop_
_publ_author_name
 'Ammon, H.L.'
 'Paquette, L.A.'
_chemical_formula_sum  'C12 H11 N O4'
_chemical_formula_weight  233.2
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_cell_length_a  13.378(7)
_cell_length_b  6.6140(10)
_cell_length_c  23.040(15)
_cell_angle_alpha  90
_cell_angle_beta  92.53(5)
_cell_angle_gamma  90
_cell_volume  2036.6(4)
_cell_formula_units_Z  8
_exptl_crystal_density_diffrn  1.521
_exptl_crystal_density_meas  ?
_exptl_crystal_F_000  1312
_exptl_absorpt_coefficient_mu  0.93
_diffrn_radiation_type  Cu
_diffrn_radiation_wavelength  1.54178
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
 O(1) -.14040(10)
    .3963(2) .31701(8)
 O(2) -.29460(10)
    .2839(3) .44269(8)
 O(3) .0521(2) -.2197(4) .31222(8)
 O(4) .05470(10)
   -.3143(3) .40050(10)
 N .01770(10)
   -.2209(3) .35992(9)
 C(1) -.1322(2) .2174(3) .32639(9)
 C(2) -.0533(2) .1287(3) .36870(10)
 C(3) -.0710(2) .1958(4) .43130(10)
 C(4) -.1533(2) .0558(4) .45130(9)
 C(5) -.2561(2) .1262(3) .42859(9)
 C(6) -.30230(10)
    -.0171(3) .38325(9)
 C(7) -.3080(2) .0836(4) .32300(10)
 C(8) -.2019(2) .0563(3) .30062(8)
 C(9) -.07410(10)
    -.0980(3) .36841(8)
 C(10) -.1365(2) -.1469(3) .42110(10)
 C(11) -.2278(2) -.1908(3) .37880(10)
 C(12) -.1640(2) -.1440(3) .32601(9)
 O(1') .05730(10)
    -.5016(3) .10703(9)
 O(2') .32480(10)
    -.3684(3) .09189(8)
 O(3') -.05780(10)
  .1233(4) .18490(10)
 O(4') .0726(2) .2291(4) .23222(9)
 N(') .03210(10)
   .1307(3) .19356(8)
 C(1') .06600(10)
    -.3208(3) .11180(10)
 C(2') .0913(2) -.2156(3) .16990(10)
 C(3') .1972(2) -.2638(4) .19400(10)
 C(4') .2649(2) -.1232(3) .15970(10)
 C(5') .28160(10)
    -.2108(4) .10000(10)
 C(6') .2320(2) -.0856(3) .05180(10)
 C(7') .1459(2) -.2001(4) .02160(10)
 C(8') .0578(2) -.1719(3) .06190(10)
 C(9') .09410(10)
    .0088(3) .15477(8)
 C(10') .20430(10)
  .0701(3) .14864(9)
 C(11') .1838(2) .0938(3) .08212(9)
 C(12') .0728(2) .0373(3) .08851(9)
 H2 .013(2) .169(4) .3540(10)
 H3A -.093(2) .328(5) .4310(10)
 H3B -.009(2) .169(4) .4570(10)
 H4 -.155(2) .039(5) .4930(10)
 H6 -.373(2) -.066(3) .3940(10)
 H7A -.336(2) .234(4) .3260(10)
 H7B -.358(2) .015(4) .3000(10)
 H8 -.199(2) .064(4) .2590(10)
 H10 -.108(2) -.253(4) .4470(10)
 H11 -.257(2) -.311(5) .3790(10)
 H12 -.152(2) -.250(4) .3010(10)
 H2' .043(2) -.251(4) .1950(10)
 H3A' .222(2) -.413(4) .1860(10)
 H3B' .199(2) -.229(4) .2370(10)
 H4' .336(2) -.100(4) .1810(10)
 H6' .283(2) -.051(4) .0250(10)
 H7A' .157(2) -.365(4) .0170(10)
 H7B' .131(2) -.140(4) -.0170(10)
 H8' -.007(2) -.199(4) .0440(10)
 H10' .233(2) .188(4) .1720(10)
 H11' .199(2) .214(4) .0660(10)
 H12' .027(2) .140(4) .0790(9)