#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:18:09 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180331 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/00/7200094.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_7200094
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           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                90.000000
_cell_length_a                   7.528801
_cell_length_b                   6.159225
_cell_length_c                   11.429813
_cell_volume                     530.018
_cod_data_source_file            5HMO_enantiopure.cif
_cod_data_source_block           5HMO_E_2
_cod_original_sg_symbol_H-M      'P 2_1 2_1 2_1'
_cod_struct_determination_method theoretical
_cod_database_code               7200094
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 -x,y+1/2,-z+1/2
4 x+1/2,-y+1/2,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C46 C 1.687894 0.522502 0.322527
C47 C 1.852965 0.374005 0.330835
O48 O 1.864299 0.270445 0.214871
C49 C 1.715618 0.319118 0.151727
N50 N 1.609735 0.453868 0.212302
O51 O 1.690077 0.244324 0.052560
C52 C 1.848497 0.202229 0.424865
O53 O 1.687799 0.078703 0.421686
H54 H 1.596487 0.498198 0.395873
H55 H 1.726159 0.694200 0.320286
H56 H 1.974270 0.469780 0.341517
H57 H 1.495335 0.515141 0.175318
H58 H 1.963982 0.094501 0.413668
H59 H 1.863430 0.285572 0.509559
H60 H 1.708203 -0.047626 0.474727
