#------------------------------------------------------------------------------
#$Date: 2011-09-28 16:24:46 +0200 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/00/2100087.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_2100087
_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
;
_[local]_cod_chemical_formula_sum_orig 'not given'
_symmetry_space_group_name_H-M 'P -1'
_space_group_crystal_system  triclinic
_cell_length_a  9.9970
_cell_length_b  10.0920
_cell_length_c  9.1300
_cell_angle_alpha  82.91
_cell_angle_beta  114.09
_cell_angle_gamma  93.65
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_type_symbol
  S1 0.38440 0.35950 0.12105 S
  S2? 0.66425 0.34375 0.03880 S
  C1 0.53700 0.45200 0.07850 C
  C2 0.63200 0.33950 0.06800 C
  C3? 0.43250 0.35200 0.12200 C
  C4 0.60050 0.20550 0.12800 C
  C5 0.67025 0.08400 0.15550 C
  C6 0.62000 -0.02650 0.21550 C
  C7 0.49950 -0.02050 0.25450 C
  C8 0.42800 0.09800 0.22650 C
  C9 0.48000 0.21150 0.16350 C
  O1 0.71800 0.37350 0.01400 O
  O2? 0.32550 0.39100 0.12250 O
  C10 0.62900 0.52950 0.22600 C
  C11 0.77650 0.55750 0.26600 C
  C12 0.86000 0.62350 0.39850 C
  C13 0.79650 0.66200 0.49250 C
  C14 0.64900 0.63950 0.45450 C
  C15 0.56650 0.57400 0.32150 C
  Cl1 0.90275 0.73950 0.66405 Cl
  H1 0.75350 0.08000 0.13200 H
  H2 0.66600 -0.10750 0.23150 H
  H3 0.46750 -0.09650 0.29900 H
  H4 0.34600 0.10250 0.24950 H
  H5 0.82050 0.53100 0.20250 H
  H6 0.95900 0.64200 0.42300 H
  H7 0.60550 0.66850 0.51700 H
  H8 0.46700 0.55950 0.29550 H
  C31 0.05450 0.90400 0.25300 C
  C32 -0.00400 0.83050 0.12200 C
  C33 0.04850 0.71000 0.12300 C
  C34 0.16200 0.66100 0.25100 C
  C35 0.22600 0.72550 0.38050 C
  C36 0.17650 0.84900 0.38900 C
_cod_database_code 2100087