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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/20/00/52/20005278.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_20005278
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           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.0000000000
_cell_angle_beta                 86.0850739313
_cell_angle_gamma                90.0000000000
_cell_formula_units_Z            8
_cell_length_a                   17.4940437546
_cell_length_b                   4.6770907516
_cell_length_c                   21.3845024429
_cell_volume                     1745.623
_cod_data_source_file            XXIV-1_Neumann_Kendrick_Leusen.cif
_cod_data_source_block           rank_000010
_cod_original_sg_symbol_H-M      'C 2/c'
_tcod_database_code              20005278
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z+1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z+1/2
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 0.4763617666 0.6781931665 -0.0660036889 O2 -0.5863560000 3
C0_0 C 0.4134655522 0.6219410658 -0.0299053889 C3 0.6524823000 2
H2_0 H 0.4821533656 0.5497802351 -0.1058224263 H 0.4267860000 0
O1_0 O 0.3661392143 0.4322449069 -0.0415098639 O1 -0.5365640000 2
C1_0 C 0.4032761765 0.8020139717 0.0256751793 C3 -0.2514093000 2
C2_0 C 0.3454219055 0.7661844995 0.0699312677 C3 0.0750018000 2
H0_0 H 0.4438797206 0.9741795354 0.0320621147 H 0.1707640000 0
S0_0 S 0.2759813727 0.5041758800 0.0674144031 S2 0.0191544000 3
H1_0 H 0.3422646985 0.9129361183 0.1096412805 H 0.1169840000 0
C3_0 C 0.2210480016 0.5596549634 0.1388286914 C3 0.4107048000 2
N0_0 N 0.1568884062 0.4085501816 0.1438952648 N -0.6099530000 2
N1_0 N 0.2398170312 0.7313643841 0.1846817945 N -0.6099530000 2
H3_0 H 0.1236748404 0.4122848288 0.1853465071 H 0.4306200000 0
H4_0 H 0.1414205847 0.2781936055 0.1075421020 H 0.4306200000 0
H5_0 H 0.2018601355 0.7428223899 0.2237095727 H 0.4306200000 0
H6_0 H 0.2920941657 0.8300799063 0.1864093991 H 0.4306200000 0
O0_2 O 0.4947611089 0.4171681707 -0.1710377340 O2 -0.9727980000 3
H0_2 H 0.5265812196 0.2435766305 -0.1782260332 H 0.4863990000 0
H1_2 H 0.5258756943 0.5693677199 -0.1926776750 H 0.4863990000 0
Cl0_1 Cl 0.6074190102 0.9107069899 -0.2106765943 Cl -0.8682040000 0
