#------------------------------------------------------------------------------
#$Date: 2009-11-18 15:56:34 +0100 (Wed, 18 Nov 2009) $
#$Revision: 858 $
#$URL: svn://www.crystallography.net/cod/cif/2/2100048.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_2100048
_journal_name_full  'Acta Crystallographica, Section B'
_journal_year  2005
_journal_volume  61
_journal_page_first  359
_journal_page_last  359
loop_
_publ_author_name
  'Richard E. Marsh'
_publ_section_title
;
Space group P1: an update
;
_chemical_formula_sum            'gi n no t ve'
_[local]_cod_chemical_formula_sum_orig 'not given'
_symmetry_space_group_name_H-M  'P 21 21 21'
_space_group_crystal_system  orthorhombic
_cell_length_a  16.0470
_cell_length_b  19.5100
_cell_length_c  4.8643
_cell_angle_alpha  90
_cell_angle_beta  90
_cell_angle_gamma  90
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_type_symbol
  C1 0.10595 -0.07945 0.24975 C
  H1 0.07965 -0.12037 0.18795 H
  O1 0.13195 -0.04165 0.01825 O
  H2 0.02505 -0.06132 0.57318 H
  H3 0.14883 -0.01548 -0.13692 H
  C2 0.04177 -0.03692 0.41200 C
  C3 0.07412 0.03488 0.49600 C
  H4 0.06983 0.04107 0.68808 H
  H5 0.13023 0.04035 0.43910 H
  C4 0.01920 0.08510 0.34800 C
  O2 0.02792 0.14758 0.35400 O
  C5 -0.04532 0.04745 0.19700 C
  C6 -0.10870 0.07198 0.02775 C
  H6 -0.11663 0.12107 0.00240 H
  C7 -0.16005 0.02578 -0.09975 C
  H7 -0.20690 0.04320 -0.20853 H
  C8 -0.14998 -0.04267 -0.05975 C
  H8 -0.18875 -0.07525 -0.14740 H
  C9 -0.08677 -0.06830 0.10575 C
  H9 -0.07800 -0.11820 0.12875 H
  C10 -0.03378 -0.02238 0.23400 C
  C11 0.18078 -0.09872 0.42425 C
  O3 0.24295 -0.06302 0.40275 O
  C12 0.18383 -0.16015 0.61050 C
  C13 0.26105 -0.17570 0.72200 C
  H10 0.30815 -0.14748 0.67195 H
  C14 0.27115 -0.22993 0.90225 C
  H11 0.32310 -0.23642 0.99937 H
  C15 0.20515 -0.26955 0.96975 C
  H12 0.21188 -0.30800 1.08440 H
  C16 0.12750 -0.25673 0.86450 C
  H13 0.08048 -0.28560 0.91315 H
  C17 0.11603 -0.20212 0.67625 C
  O4 0.04028 -0.18638 0.56825 O
  C18 -0.02873 -0.22750 0.63700 C
  H14 -0.03982 -0.22343 0.83675 H
  H15 -0.07937 -0.20963 0.55115 H
  H16 -0.02238 -0.27292 0.59400 H