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#$Date: 2023-12-18 11:41:38 +0200 (Mon, 18 Dec 2023) $
#$Revision: 2004 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/53/20005319.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Theoretical Crystallography Open Database
# (TCOD), http://www.crystallography.net/tcod/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_20005319
loop_
_publ_author_name
'Reilly, Anthony M.'
'Cooper, Richard I.'
'Adjiman, Claire S.'
'Bhattacharya, Saswata'
'Boese, A. Daniel'
'Brandenburg, Jan Gerit'
'Bygrave, Peter J.'
'Bylsma, Rita'
'Campbell, Josh E.'
'Car, Roberto'
'Case, David H.'
'Chadha, Renu'
'Cole, Jason C.'
'Cosburn, Katherine'
'Cuppen, Herma M.'
'Curtis, Farren'
'Day, Graeme M.'
'DiStasio Jr, Robert A.'
'Dzyabchenko, Alexander'
'van Eijck, Bouke P.'
'Elking, Dennis M.'
'van den Ende, Joost A.'
'Facelli, Julio C.'
'Ferraro, Marta B.'
'Fusti-Molnar, Laszlo'
'Gatsiou, Christina-Anna'
'Gee, Thomas S.'
'de Gelder, René'
'Ghiringhelli, Luca M.'
'Goto, Hitoshi'
'Grimme, Stefan'
'Guo, Rui'
'Hofmann, Detlef W. M.'
'Hoja, Johannes'
'Hylton, Rebecca K.'
'Iuzzolino, Luca'
'Jankiewicz, Wojciech'
'de Jong, Daniël T.'
'Kendrick, John'
'de Klerk, Niek J. J.'
'Ko, Hsin-Yu'
'Kuleshova, Liudmila N.'
'Li, Xiayue'
'Lohani, Sanjaya'
'Leusen, Frank J. J.'
'Lund, Albert M.'
'Lv, Jian'
'Ma, Yanming'
'Marom, Noa'
'Masunov, Artëm E.'
'McCabe, Patrick'
'McMahon, David P.'
'Meekes, Hugo'
'Metz, Michael P.'
'Misquitta, Alston J.'
'Mohamed, Sharmarke'
'Monserrat, Bartomeu'
'Needs, Richard J.'
'Neumann, Marcus A.'
'Nyman, Jonas'
'Obata, Shigeaki'
'Oberhofer, Harald'
'Oganov, Artem R.'
'Orendt, Anita M.'
'Pagola, Gabriel I.'
'Pantelides, Constantinos C.'
'Pickard, Chris J.'
'Podeszwa, Rafal'
'Price, Louise S.'
'Price, Sarah L.'
'Pulido, Angeles'
'Read, Murray G.'
'Reuter, Karsten'
'Schneider, Elia'
'Schober, Christoph'
'Shields, Gregory P.'
'Singh, Pawanpreet'
'Sugden, Isaac J.'
'Szalewicz, Krzysztof'
'Taylor, Christopher R.'
'Tkatchenko, Alexandre'
'Tuckerman, Mark E.'
'Vacarro, Francesca'
'Vasileiadis, Manolis'
'Vazquez-Mayagoitia, Alvaro'
'Vogt, Leslie'
'Wang, Yanchao'
'Watson, Rona E.'
'de Wijs, Gilles A.'
'Yang, Jack'
'Zhu, Qiang'
'Groom, Colin R.'
_publ_section_title
;
 Report on the sixth blind test of organic crystal structure prediction
 methods
;
_journal_issue                   4
_journal_name_full
'Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials'
_journal_page_first              439
_journal_page_last               459
_journal_paper_doi               10.1107/S2052520616007447
_journal_volume                  72
_journal_year                    2016
_chemical_formula_sum            'C4 H9 Cl N2 O3 S'
_space_group_IT_number           43
_space_group_name_Hall           'F 2 -2d'
_space_group_name_H-M_alt        'F d d 2'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      43
_symmetry_space_group_name_H-M   'F d d 2'
_cell_angle_alpha                90.0000000000
_cell_angle_beta                 90.0000000000
_cell_angle_gamma                90.0000000000
_cell_formula_units_Z            16
_cell_length_a                   43.4790062886
_cell_length_b                   20.1474019928
_cell_length_c                   3.8594888838
_cell_volume                     3380.870
_cod_data_source_file            XXIV-1_Neumann_Kendrick_Leusen.cif
_cod_data_source_block           rank_000051
_tcod_database_code              20005319
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z
3 x+1/4,-y+1/4,z+1/4
4 -x+1/4,y+1/4,z+1/4
5 x,y+1/2,z+1/2
6 -x,-y+1/2,z+1/2
7 x+1/4,-y+3/4,z+3/4
8 -x+1/4,y+3/4,z+3/4
9 x+1/2,y,z+1/2
10 -x+1/2,-y,z+1/2
11 x+3/4,-y+1/4,z+3/4
12 -x+3/4,y+1/4,z+3/4
13 x+1/2,y+1/2,z
14 -x+1/2,-y+1/2,z
15 x+3/4,-y+3/4,z+1/4
16 -x+3/4,y+3/4,z+1/4
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_fftype
_atom_site_charge
_atom_site_hybridization
O0_0 O -0.4393394093 -0.7027326509 -1.1282930023 O2 -0.5863560000 3
C0_0 C -0.4112568750 -0.7030216799 -1.2662186877 C3 0.6524823000 2
H2_0 H -0.4473460876 -0.6562870853 -1.0726393166 H 0.4267860000 0
O1_0 O -0.3977059880 -0.7569914651 -1.3115007761 O1 -0.5365640000 2
C1_0 C -0.3971975792 -0.6397630589 -1.3573036959 C3 -0.2514093000 2
C2_0 C -0.3680938415 -0.6352391216 -1.4769067399 C3 0.0750018000 2
H0_0 H -0.4105477275 -0.5945101777 -1.3228487988 H 0.1707640000 0
S0_0 S -0.3437719539 -0.7024126059 -1.5357690121 S2 0.0191544000 3
H1_0 H -0.3586377289 -0.5862000109 -1.5295425152 H 0.1169840000 0
C3_0 C -0.3094979199 -0.6617085990 -1.6684416412 C3 0.4107048000 2
N0_0 N -0.2841251896 -0.6958680102 -1.6024572049 N -0.6099530000 2
N1_0 N -0.3089070822 -0.6040115017 -1.8282890978 N -0.6099530000 2
H3_0 H -0.2635183787 -0.6825888968 -1.7112672180 H 0.4306200000 0
H4_0 H -0.2847536748 -0.7390158869 -1.4592548609 H 0.4306200000 0
H5_0 H -0.2877939059 -0.5800157427 -1.8694459254 H 0.4306200000 0
H6_0 H -0.3281946340 -0.5776467231 -1.8991001312 H 0.4306200000 0
H1_2 H -0.4877900695 -0.6711626305 -1.6994349319 H 0.4863990000 0
O0_2 O -0.5034540976 -0.7065678462 -1.6753800521 O2 -0.9727980000 3
H0_2 H -0.4984089012 -0.7365923705 -1.4741153906 H 0.4863990000 0
Cl0_1 Cl -0.4675051320 -0.5796590973 -1.8634757947 Cl -0.8682040000 0
