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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/20/00/53/20005302.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_20005302
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           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.0000000000
_cell_angle_beta                 85.2747607921
_cell_angle_gamma                90.0000000000
_cell_formula_units_Z            4
_cell_length_a                   5.6756055747
_cell_length_b                   21.3237429869
_cell_length_c                   7.6113582508
_cell_volume                     918.035
_cod_data_source_file            XXIV-1_Neumann_Kendrick_Leusen.cif
_cod_data_source_block           rank_000034
_cod_original_sg_symbol_H-M      'P 2_1/c'
_tcod_database_code              20005302
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-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 -0.4921989927 0.4851060258 0.2363127801 O2 -0.5863560000 3
C0_0 C -0.3146070639 0.5230965703 0.1859763340 C3 0.6524823000 2
H2_0 H -0.5841772299 0.4743654693 0.1292639335 H 0.4267860000 0
O1_0 O -0.2754447679 0.5431947302 0.0311831966 O1 -0.5365640000 2
C1_0 C -0.1627683902 0.5412177406 0.3220619688 C3 -0.2514093000 2
C2_0 C 0.0245611466 0.5798628302 0.2874734014 C3 0.0750018000 2
H0_0 H -0.2039118107 0.5234705812 0.4552287124 H 0.1707640000 0
S0_0 S 0.0971172498 0.6133911029 0.0829554814 S2 0.0191544000 3
H1_0 H 0.1322394345 0.5919587519 0.3947351003 H 0.1169840000 0
C3_0 C 0.3582283498 0.6566848089 0.1147835574 C3 0.4107048000 2
N0_0 N 0.4438620612 0.6667546827 0.2685128663 N -0.6099530000 2
N1_0 N 0.4633393396 0.6769400207 -0.0357552402 N -0.6099530000 2
H3_0 H 0.5990787137 0.6916073781 0.2784767560 H 0.4306200000 0
H4_0 H 0.3415321874 0.6621193697 0.3862068329 H 0.4306200000 0
H5_0 H 0.6073240779 0.7072259589 -0.0427912966 H 0.4306200000 0
H6_0 H 0.3852528758 0.6688134493 -0.1511720167 H 0.4306200000 0
Cl0_1 Cl -0.1450557617 0.3252865029 0.3624806880 Cl -0.8682040000 0
H1_2 H -0.9388982581 0.2646083219 0.2004929337 H 0.4863990000 0
O0_2 O -0.8271603081 0.2385643895 0.1236379577 O2 -0.9727980000 3
H0_2 H -0.9250531584 0.2176048618 0.0384532630 H 0.4863990000 0
