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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/20/00/53/20005334.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_20005334
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           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.0000000000
_cell_angle_beta                 94.3417422746
_cell_angle_gamma                90.0000000000
_cell_formula_units_Z            2
_cell_length_a                   3.9070639518
_cell_length_b                   10.2244394237
_cell_length_c                   10.7612041372
_cell_volume                     428.650
_cod_data_source_file            XXIV-1_Neumann_Kendrick_Leusen.cif
_cod_data_source_block           rank_000066
_cod_original_sg_symbol_H-M      'P 2_1'
_tcod_database_code              20005334
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,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 -0.7217862850 0.2904448391 -0.0658372702 O2 -0.5863560000 3
C0_0 C -0.8249164915 0.4153946599 -0.0622635764 C3 0.6524823000 2
H2_0 H -0.7669571168 0.2541635648 -0.1534504187 H 0.4267860000 0
O1_0 O -0.9590969900 0.4751711888 -0.1537797363 O1 -0.5365640000 2
C1_0 C -0.7717570878 0.4777850536 0.0595571503 C3 -0.2514093000 2
C2_0 C -0.6359989328 0.4252552991 0.1673945034 C3 0.0750018000 2
H0_0 H -0.8627790886 0.5783487958 0.0622942817 H 0.1707640000 0
S0_0 S -0.4794736339 0.2677546784 0.1907174520 S2 0.0191544000 3
H1_0 H -0.6294358049 0.4877302119 0.2497595045 H 0.1169840000 0
C3_0 C -0.3225620552 0.2766119691 0.3492454041 C3 0.4107048000 2
N0_0 N -0.2262111184 0.3875454445 0.4048158388 N -0.6099530000 2
N1_0 N -0.2959549965 0.1639111965 0.4093071082 N -0.6099530000 2
H3_0 H -0.2261433079 0.3946124160 0.5017162497 H 0.4306200000 0
H4_0 H -0.2195992723 0.4752962462 0.3581167173 H 0.4306200000 0
H5_0 H -0.1748410478 0.1637031378 0.4978945461 H 0.4306200000 0
H6_0 H -0.4098799270 0.0774899534 0.3752517192 H 0.4306200000 0
Cl0_1 Cl -0.8345399559 0.1814931681 -0.3246174406 Cl -0.8682040000 0
H1_2 H -1.2081185871 0.4334972128 -0.2809119797 H 0.4863990000 0
O0_2 O -1.3812292524 0.4291786705 -0.3539480695 O2 -0.9727980000 3
H0_2 H -1.5234197014 0.3507515404 -0.3406633339 H 0.4863990000 0
