#------------------------------------------------------------------------------
#$Date: 2008-01-26 14:05:32 +0100 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2100176.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_2100176
_journal_name_full  'Acta Crystallographica, Section B'
_journal_year  2005
_journal_volume  61
_journal_page_first  558
_journal_page_last  568
_chemical_formula_sum  'C6 H10 N2 O2'
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/c'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
  1 x,y,z
  2 -x,1/2+y,1/2-z
  3 -x,-y,-z
  4 x,1/2-y,1/2+z
_cell_length_a  5.7272
_cell_length_b  7.5677
_cell_length_c  16.8721
_cell_angle_alpha  90
_cell_angle_beta  101.694
_cell_angle_gamma  90
_cell_volume  716.087
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_type_symbol
  C1 0.782882 0.153181 0.816956 C
  C2 0.868363 -0.0338463 0.839069 C
  C3 1.13239 -0.0109844 0.877529 C
  C4 1.14415 0.176706 0.912419 C
  C5 0.897278 0.449346 0.860381 C
  C6 0.725408 0.47141 0.918272 C
  N1 0.959709 0.26628 0.853931 N
  N2 0.571154 0.610662 0.900857 N
  O1 0.590597 0.201308 0.776039 O
  O2 0.737643 0.377079 0.978223 O
  H1 0.832262 -0.120397 0.786493 H
  H2 0.766846 -0.0826865 0.882804 H
  H3 1.23971 -0.017795 0.831139 H
  H4 1.199 -0.109297 0.923661 H
  H5 1.31692 0.239641 0.915002 H
  H6 1.1013 0.179888 0.972626 H
  H7 1.05822 0.526009 0.883225 H
  H8 0.817178 0.49756 0.800111 H
  H9 0.523156 0.651409 0.843086 H
  H10 0.444524 0.617791 0.934435 H