#------------------------------------------------------------------------------
#$Date: 2008-01-26 14:05:32 +0100 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2100320.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_2100320
_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 N2 O2 H10'
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'C 2/c'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
  1 x,y,z
  2 -x,y,1/2-z
  3 1/2+x,1/2+y,z
  4 1/2-x,1/2+y,1/2-z
  5 -x,-y,-z
  6 x,-y,1/2+z
  7 1/2-x,1/2-y,-z
  8 1/2+x,1/2-y,1/2+z
_cell_length_a  22.1358
_cell_length_b  7.2263
_cell_length_c  16.7948
_cell_angle_alpha  90
_cell_angle_beta  147.098
_cell_angle_gamma  90
_cell_volume  1459.3
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_type_symbol
  C1 0.230837 0.528122 0.949004 C
  C2 0.349126 0.463007 1.06368 C
  C3 0.341987 0.374673 0.973259 C
  C4 0.246746 0.479902 0.826993 C
  C5 0.063202 0.590894 0.682423 C
  C6 0.0452507 0.764716 0.612629 C
  N1 0.178549 0.539598 0.818417 N
  N2 0.125395 0.896432 0.710704 N
  O1 0.189072 0.569438 0.967139 O
  O2 -0.0363525 0.783421 0.479068 O
  H1 0.403741 0.583867 1.12457 H
  H2 0.376793 0.369995 1.14121 H
  H3 0.319168 0.229313 0.953797 H
  H4 0.419216 0.382389 1.02507 H
  H5 0.276465 0.599115 0.825807 H
  H6 0.198298 0.392473 0.733302 H
  H7 0.0312533 0.614556 0.707072 H
  H8 0.0152093 0.480302 0.601416 H
  H9 0.186283 0.880598 0.818457 H
  H10 0.112756 1.02111 0.671701 H