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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/20/00/53/20005327.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_20005327
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           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.0000000000
_cell_angle_beta                 90.0000000000
_cell_angle_gamma                90.0000000000
_cell_formula_units_Z            4
_cell_length_a                   4.0973166004
_cell_length_b                   9.5693363233
_cell_length_c                   23.2039580393
_cell_volume                     909.795
_cod_data_source_file            XXIV-1_Neumann_Kendrick_Leusen.cif
_cod_data_source_block           rank_000059
_cod_original_sg_symbol_H-M      'P 2_1 2_1 2_1'
_tcod_database_code              20005327
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
_atom_site_fftype
_atom_site_charge
_atom_site_hybridization
O0_0 O 0.5430312480 0.3503341674 0.3688512089 O2 -0.5863560000 3
C0_0 C 0.6535264759 0.3341741471 0.3152481739 C3 0.6524823000 2
H2_0 H 0.6362548264 0.4354525086 0.3895634704 H 0.4267860000 0
O1_0 O 0.5780417752 0.2264729252 0.2879988073 O1 -0.5365640000 2
C1_0 C 0.8504427793 0.4460091847 0.2903018586 C3 -0.2514093000 2
C2_0 C 0.9083485904 0.4564460493 0.2332602044 C3 0.0750018000 2
H0_0 H 0.9420276801 0.5277568402 0.3188062522 H 0.1707640000 0
S0_0 S 0.7807620515 0.3360122707 0.1818374298 S2 0.0191544000 3
H1_0 H 1.0489197519 0.5451049797 0.2170369766 H 0.1169840000 0
C3_0 C 0.8220156964 0.4405758603 0.1189881450 C3 0.4107048000 2
N0_0 N 0.8951623856 0.3732386861 0.0709442900 N -0.6099530000 2
N1_0 N 0.7643461970 0.5760476039 0.1212666807 N -0.6099530000 2
H3_0 H 0.8497618644 0.4156665192 0.0307767368 H 0.4306200000 0
H4_0 H 0.9683341281 0.2698190009 0.0717157346 H 0.4306200000 0
H5_0 H 0.8115489228 0.6427865124 0.0865603622 H 0.4306200000 0
H6_0 H 0.6576287351 0.6207696911 0.1570600990 H 0.4306200000 0
H1_2 H 1.0766737790 0.3627705216 0.4527884262 H 0.4863990000 0
O0_2 O 1.1101262354 0.2657045300 0.4664400450 O2 -0.9727980000 3
H0_2 H 0.9146989010 0.2474160478 0.4923055967 H 0.4863990000 0
Cl0_1 Cl 0.8475574640 0.5642143843 0.4412141958 Cl -0.8682040000 0
