#------------------------------------------------------------------------------
#$Date: 2008-01-26 14:05:32 +0100 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2100165.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_2100165
_journal_name_full  'Acta Crystallographica, Section B'
_journal_year  2005
_journal_volume  61
_journal_page_first  511
_journal_page_last  527
_chemical_formula_moiety  ' C9 H9 N3 O5 '
_chemical_formula_sum  ' C9 H9 N3 O5 '
_chemical_formula_weight  239.19
_symmetry_cell_setting  'Monoclinic'
_symmetry_space_group_name_H-M  'P 21/n'
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,-z'
  '-x+1/2,y+1/2,-z+1/2'
  'x+1/2,-y+1/2,z+1/2'
_cell_length_a  12.5693(4)
_cell_length_b  4.85310(10)
_cell_length_c  17.2663(5)
_cell_angle_alpha  90
_cell_angle_beta  99.1624(15)
_cell_angle_gamma  90
_cell_volume  1039.81(5)
_cell_formula_units_Z  4
_cell_measurement_temperature  150
_exptl_crystal_density_diffrn  1.528
_diffrn_ambient_temperature  150
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_refinement_flags
_atom_site_occupancy
_atom_site_type_symbol
  C1 -0.11496(12) 0.5270(3) 0.17561(9) 0.0172 Uani . 1.0000 C
  C2 -0.07824(12) 0.4022(3) 0.11197(9) 0.0181 Uani . 1.0000 C
  C3 0.00456(13) 0.2130(3) 0.12495(9) 0.0197 Uani D 1.0000 C
  C4 0.05357(12) 0.1464(3) 0.20089(9) 0.0189 Uani D 1.0000 C
  C5 0.01682(12) 0.2781(3) 0.26387(9) 0.0179 Uani . 1.0000 C
  C6 -0.06717(12) 0.4686(3) 0.25078(9) 0.0177 Uani D 1.0000 C
  N7 0.06285(11) 0.2111(3) 0.34129(8) 0.0196 Uani . 1.0000 N
  C8 0.08511(13) 0.3976(3) 0.40076(9) 0.0207 Uani D 1.0000 C
  O9 0.07502(11) 0.6454(2) 0.38929(7) 0.0315 Uani . 1.0000 O
  C10 0.12185(16) 0.2782(4) 0.48050(10)
  0.0280 Uani D 1.0000 C
  C11 0.14477(14) -0.0572(4) 0.21298(11) 0.0247 Uani D 1.0000 C
  N12 -0.11871(11) 0.4842(3) 0.03132(8) 0.0213 Uani . 1.0000 N
  O13 -0.10810(10)
  0.3211(3) -0.02156(6) 0.0286 Uani . 1.0000 O
  O14 -0.15780(10)
  0.7153(3) 0.02015(7) 0.0292 Uani . 1.0000 O
  N15 -0.21150(10)
  0.7036(3) 0.16574(7) 0.0190 Uani . 1.0000 N
  O16 -0.20322(9) 0.9277(2) 0.19842(7) 0.0280 Uani . 1.0000 O
  O17 -0.29431(9) 0.6110(3) 0.12827(7) 0.0293 Uani . 1.0000 O
  H71 0.0734(14) 0.043(4) 0.3520(10)
  0.0230 Uiso . 1.0000 H
  H31 0.0311(14) 0.139(4) 0.0820(10)
  0.0243 Uiso D 1.0000 H
  H61 -0.0945(13) 0.549(4) 0.2930(10)
  0.0216 Uiso D 1.0000 H
  H3 0.1465(17) 0.094(4) 0.4771(12) 0.0500 Uiso D 1.0000 H
  H4 0.0586(17) 0.275(5) 0.5083(12) 0.0500 Uiso D 1.0000 H
  H5 0.1722(16) 0.396(5) 0.5107(12) 0.0500 Uiso D 1.0000 H
  H6 0.1770(16) -0.080(5) 0.1689(12) 0.0500 Uiso D 1.0000 H
  H7 0.2017(16) 0.002(5) 0.2541(12) 0.0500 Uiso D 1.0000 H
  H8 0.1243(17) -0.229(4) 0.2314(12) 0.0500 Uiso D 1.0000 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
  C1 0.0162(7) 0.0138(8) 0.0222(8) -0.0014(6) 0.0048(6) -0.0002(6)
  C2 0.0201(8) 0.0170(8) 0.0177(8) -0.0026(7) 0.0047(6) 0.0009(6)
  C3 0.0223(8) 0.0162(8) 0.0224(8) -0.0016(7) 0.0088(7) -0.0018(7)
  C4 0.0188(8) 0.0136(8) 0.0247(8) -0.0026(6) 0.0049(6) -0.0004(6)
  C5 0.0197(8) 0.0135(8) 0.0205(8) -0.0038(6) 0.0032(6) 0.0004(6)
  C6 0.0186(8) 0.0160(8) 0.0195(8) -0.0026(6) 0.0059(6) -0.0010(7)
  N7 0.0249(7) 0.0118(7) 0.0212(7) 0.0012(6) 0.0010(5) 0.0019(6)
  C8 0.0216(8) 0.0169(9) 0.0235(8) 0.0003(7) 0.0028(6) -0.0001(7)
  O9 0.0478(8) 0.0149(6) 0.0286(7) 0.0008(6) -0.0038(6) 0.0005(5)
  C10 0.0360(10)
  0.0220(10)
  0.0236(9) 0.0028(8) -0.0020(8) 0.0008(7)
  C11 0.0235(9) 0.0209(9) 0.0301(9) 0.0030(7) 0.0061(7) 0.0007(8)
  N12 0.0226(7) 0.0216(8) 0.0207(7) -0.0002(6) 0.0068(5) 0.0017(6)
  O13 0.0369(7) 0.0296(7) 0.0202(6) 0.0001(6) 0.0072(5) -0.0065(5)
  O14 0.0372(7) 0.0248(7) 0.0266(6) 0.0085(6) 0.0080(5) 0.0061(5)
  N15 0.0196(7) 0.0194(7) 0.0189(6) 0.0014(6) 0.0057(5) 0.0015(6)
  O16 0.0261(6) 0.0173(6) 0.0418(7) 0.0017(5) 0.0089(5) -0.0055(5)
  O17 0.0202(6) 0.0394(8) 0.0265(6) 0.0007(6) -0.0024(5) -0.0071(6)