#------------------------------------------------------------------------------
#$Date: 2009-11-16 02:43:51 +0100 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: svn://www.crystallography.net/cod/cif/2/2100091.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_2100091
_journal_name_full  'Acta Crystallographica, Section B'
_journal_year  2005
_journal_volume  61
_journal_page_first  359
_journal_page_last  359
_symmetry_space_group_name_H-M   'C 1 2 1'
_[local]_cod_cif_authors_sg_H-M  'C 2'
loop_
_publ_author_name
  'Richard E. Marsh'
_publ_section_title
;
Space group P1: an update
;
_chemical_formula_sum 'not given'
_space_group_crystal_system  monoclinic
_cell_length_a  17.1380
_cell_length_b  9.9980
_cell_length_c  13.4040
_cell_angle_alpha  90
_cell_angle_beta  119.20
_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 0.49440 0.20565 0.16005 C
  C2 0.50550 0.32595 0.23515 C
  C3 0.49722 0.45437 0.16680 C
  C4 0.40793 0.46567 0.05715 C
  C5 0.29645 0.33345 -0.11100 C
  C6 0.25848 0.21643 -0.16815 C
  C7 0.29620 0.09590 -0.11945 C
  C8 0.37058 0.09233 -0.01560 C
  C9 0.37242 0.33062 -0.00250 C
  C10 0.41070 0.20945 0.04520 C
  O1 0.41398 -0.02093 0.04065 O
  C11 0.37802 -0.14582 -0.01125 C
  C12 0.43530 0.32830 0.27345 C
  O2 0.39827 0.42617 0.28255 O
  O3 0.41830 0.20775 0.29740 O
  C13 0.34970 0.19815 0.33275 C
  C14 0.35677 0.06622 0.38465 C
  C15 0.59768 0.31933 0.34345 C
  N1 0.51310 0.57530 0.23440 N
  C16 0.58345 0.65780 0.26730 C
  O4 0.63603 0.64307 0.23110 O
  C17 0.59495 0.76835 0.35150 C
  C18 0.64468 0.88547 0.33185 C
  C19 0.50708 0.81993 0.33490 C
  C20 0.64880 0.70910 0.46980 C
  H1 0.54583 0.20032 0.14825 H
  H2 0.49362 0.12522 0.20000 H
  H3 0.54380 0.45020 0.14450 H
  H4 0.36435 0.50475 0.07490 H
  H5 0.41467 0.52567 0.00495 H
  H6 0.27150 0.41510 -0.14465 H
  H7 0.20738 0.21892 -0.23950 H
  H8 0.27065 0.01665 -0.15785 H
  H9 0.41488 -0.21667 0.03720 H
  H10 0.37625 -0.15065 -0.08385 H
  H11 0.31860 -0.15485 -0.02225 H
  H12 0.29078 0.20928 0.26710 H
  H13 0.35862 0.26787 0.38755 H
  H14 0.31227 0.05833 0.40810 H
  H15 0.41505 0.05635 0.44990 H
  H16 0.34762 -0.00222 0.32980 H
  H17 0.64363 0.31907 0.32215 H
  H18 0.60170 0.23905 0.38500 H
  H19 0.60515 0.39570 0.39070 H
  H20 0.47350 0.59220 0.25540 H
  H21 0.70073 0.85427 0.34095 H
  H22 0.65527 0.95493 0.38650 H
  H23 0.60892 0.91997 0.25600 H
  H24 0.47330 0.85680 0.25950 H
  H25 0.51762 0.88807 0.39050 H
  H26 0.47412 0.74783 0.34410 H
  H27 0.70465 0.67605 0.47935 H
  H28 0.61598 0.63692 0.47905 H
  H29 0.66003 0.77678 0.52600 H