#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:18:09 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180331 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/00/7200089.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_7200089
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                 117.007274
_cell_angle_gamma                90.000000
_cell_length_a                   4.653221
_cell_length_b                   14.763849
_cell_length_c                   8.967589
_cell_volume                     548.885
_cod_data_source_file            4HMO_racemic.cif
_cod_data_source_block           4HMO_R_22
_cod_original_sg_symbol_H-M      'P 2_1/c'
_cod_struct_determination_method theoretical
_cod_database_code               7200089
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 0.130703 0.367056 1.153728
C47 C 0.325870 0.394699 1.339654
O48 O 0.165182 0.476036 1.359822
C49 C -0.109230 0.489606 1.217310
N50 N -0.144212 0.427910 1.100603
O51 O -0.298871 0.552491 1.203620
C52 C 0.030397 0.267763 1.127385
O53 O 0.315520 0.216102 1.168387
H54 H 0.267618 0.380929 1.083323
H55 H 0.282518 0.154196 1.199949
H56 H 0.575599 0.413508 1.375601
H57 H -0.337444 0.431128 0.982460
H58 H -0.086592 0.249412 1.205992
H59 H 0.318583 0.343259 1.426244
H60 H -0.148944 0.257657 0.995388
