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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/20/00/53/20005354.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_20005354
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                   19.7855897695
_cell_length_b                   45.4197213377
_cell_length_c                   3.8528860330
_cell_volume                     3462.419
_cod_data_source_file            XXIV-1_Neumann_Kendrick_Leusen.cif
_cod_data_source_block           rank_000086
_tcod_database_code              20005354
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 -0.0437954871 0.3104277277 -0.7918382000 O2 -0.5863560000 3
C0_0 C -0.0399481874 0.3395454677 -0.8318843574 C3 0.6524823000 2
H2_0 H -0.0877420675 0.3018357367 -0.8877355743 H 0.4267860000 0
O1_0 O 0.0135227958 0.3526017983 -0.7544944235 O1 -0.5365640000 2
C1_0 C -0.0991000126 0.3550528086 -0.9645646905 C3 -0.2514093000 2
C2_0 C -0.1025105156 0.3846851827 -0.9796556259 C3 0.0750018000 2
H0_0 H -0.1426189947 0.3421755455 -1.0492534774 H 0.1707640000 0
S0_0 S -0.0370199325 0.4083318881 -0.8669859783 S2 0.0191544000 3
H1_0 H -0.1485433908 0.3949884309 -1.0776215733 H 0.1169840000 0
C3_0 C -0.0833514270 0.4419187210 -0.8616108918 C3 0.4107048000 2
N0_0 N -0.0506502993 0.4655536832 -0.9705417840 N -0.6099530000 2
N1_0 N -0.1454233082 0.4429272296 -0.7385114424 N -0.6099530000 2
H3_0 H -0.0720972875 0.4860454758 -0.9598071991 H 0.4306200000 0
H4_0 H -0.0036823053 0.4640801268 -1.0871079382 H 0.4306200000 0
H5_0 H -0.1714213959 0.4630308488 -0.7270160304 H 0.4306200000 0
H6_0 H -0.1690738111 0.4247384532 -0.6358817506 H 0.4306200000 0
H1_2 H -0.0779146759 0.2615931479 -0.3763547108 H 0.4863990000 0
O0_2 O -0.0436551844 0.2463337737 -0.4301852233 O2 -0.9727980000 3
H0_2 H -0.0143054875 0.2524398637 -0.6316348444 H 0.4863990000 0
Cl0_1 Cl -0.1613076450 0.2811599003 -1.1163173071 Cl -0.8682040000 0
