#------------------------------------------------------------------------------
#$Date: 2010-01-30 14:59:17 +0100 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2100169.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_2100169
_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
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_[local]_cod_cif_authors_sg_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  6.3701
_cell_length_b  16.9795
_cell_length_c  6.487
_cell_angle_alpha  90
_cell_angle_beta  88.951
_cell_angle_gamma  90
_cell_volume  701.524
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_type_symbol
  C1 1.45457 0.839407 1.08049 C
  C2 1.57459 0.88476 0.914477 C
  C3 1.41741 0.893192 0.740773 C
  C4 1.20525 0.893071 0.856014 C
  C5 1.0907 0.827309 1.18787 C
  C6 1.05103 0.903277 1.31001 C
  N1 1.24486 0.839645 1.02684 N
  N2 0.865815 0.904808 1.41839 N
  O1 1.52426 0.807911 1.23488 O
  O2 1.17811 0.957678 1.31034 O
  H1 1.61358 0.941928 0.980887 H
  H2 1.72041 0.855091 0.871977 H
  H3 1.42678 0.842286 0.638591 H
  H4 1.44014 0.946133 0.648459 H
  H5 1.1644 0.951918 0.912668 H
  H6 1.07727 0.871021 0.762459 H
  H7 0.945188 0.804735 1.12366 H
  H8 1.15364 0.783274 1.29261 H
  H9 0.833722 0.952086 1.50686 H
  H10 0.75884 0.861634 1.40913 H
_cod_database_code 2100169