#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:19:04 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180332 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/01/7200137.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_7200137
loop_
_publ_author_name
'Kendrick, John'
'Gourlay, Matthew D.'
'Neumann, Marcus A.'
'Leusen, Frank J. J.'
_publ_section_title
;
 Predicting spontaneous racemate resolution using recent developments in
 crystal structure prediction
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              2391
_journal_page_last               2399
_journal_paper_doi               10.1039/b909038j
_journal_volume                  11
_journal_year                    2009
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.000000
_cell_angle_beta                 137.815493
_cell_angle_gamma                90.000000
_cell_length_a                   9.299019
_cell_length_b                   9.129482
_cell_length_c                   18.385047
_cell_volume                     1048.111
_cod_data_source_file            5HMO_racemic.cif
_cod_data_source_block           5HMO_R_20
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_struct_determination_method theoretical
_cod_database_code               7200137
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z+1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C106 C 1.696411 0.704091 1.638344
C107 C 1.666402 0.580153 1.682763
O108 O 1.436532 0.547346 1.593745
C109 C 1.354157 0.607939 1.500793
N110 N 1.502941 0.688955 1.522696
O111 O 1.165930 0.584868 1.411532
C112 C 1.725692 0.620503 1.782563
O113 O 1.948699 0.653499 1.871948
H114 H 1.702025 0.811468 1.667479
H115 H 1.839589 0.690414 1.658433
H116 H 1.751306 0.480675 1.697154
H117 H 1.476385 0.747974 1.465552
H118 H 1.637671 0.719552 1.765436
H119 H 1.680076 0.531924 1.802982
H120 H 2.034138 0.562462 1.894346
