#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:18:09 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180331 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/00/7200083.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_7200083
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                 173.894521
_cell_angle_gamma                90.000000
_cell_length_a                   32.993739
_cell_length_b                   5.561318
_cell_length_c                   28.474297
_cell_volume                     555.696
_cod_data_source_file            4HMO_racemic.cif
_cod_data_source_block           4HMO_R_16
_cod_original_sg_symbol_H-M      'P 2_1/c'
_cod_struct_determination_method theoretical
_cod_database_code               7200083
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 0.664329 0.078604 1.042192
C47 C 0.829341 0.287128 1.261690
O48 O 0.939660 0.470192 1.354223
C49 C 0.781364 0.411746 1.130019
N50 N 0.606654 0.198226 0.930737
O51 O 0.808166 0.549795 1.126471
C52 C 0.292304 -0.020714 0.633003
O53 O 0.362848 -0.113612 0.759962
H54 H 0.871932 -0.068402 1.277850
H55 H 0.161575 -0.234030 0.534730
H56 H 1.084234 0.238109 1.575254
H57 H 0.484905 0.120179 0.761317
H58 H 0.078894 0.125752 0.388041
H59 H 0.614140 0.368440 1.036781
H60 H 0.184173 -0.161709 0.484685
