#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:18:09 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180331 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/00/7200082.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_7200082
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           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.000000
_cell_angle_beta                 92.594606
_cell_angle_gamma                90.000000
_cell_length_a                   7.886959
_cell_length_b                   7.584560
_cell_length_c                   8.847889
_cell_volume                     528.730
_cod_data_source_file            4HMO_racemic.cif
_cod_data_source_block           4HMO_R_15
_cod_original_sg_symbol_H-M      'P 2_1/c'
_cod_struct_determination_method theoretical
_cod_database_code               7200082
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-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
C46 C 0.294927 0.975701 1.771101
C47 C 0.220754 0.861096 1.895513
O48 O 0.037800 0.855336 1.858941
C49 C 0.010269 0.914002 1.714915
N50 N 0.154308 0.973012 1.658061
O51 O -0.134360 0.909380 1.651928
C52 C 0.456406 0.901992 1.707621
O53 O 0.587213 0.899917 1.824026
H54 H 0.318114 1.110539 1.812259
H55 H 0.696030 0.893457 1.772382
H56 H 0.241325 0.916661 2.008562
H57 H 0.153905 1.033839 1.553974
H58 H 0.430925 0.768171 1.662782
H59 H 0.267432 0.724997 1.892198
H60 H 0.492313 0.986338 1.612749
