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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/20/00/53/20005303.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_20005303
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           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                77.5629063432
_cell_angle_beta                 72.7481671113
_cell_angle_gamma                82.5662563185
_cell_formula_units_Z            2
_cell_length_a                   5.4565124446
_cell_length_b                   8.2321181997
_cell_length_c                   10.7265135874
_cell_volume                     448.236
_cod_data_source_file            XXIV-1_Neumann_Kendrick_Leusen.cif
_cod_data_source_block           rank_000035
_tcod_database_code              20005303
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-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 0.6826547193 0.0924937878 0.5547245271 O2 -0.5863560000 3
C0_0 C 0.4615258191 0.1852895653 0.5860657177 C3 0.6524823000 2
H2_0 H 0.8233490922 0.1510757822 0.4714971669 H 0.4267860000 0
O1_0 O 0.4195260198 0.3248221851 0.5206339063 O1 -0.5365640000 2
C1_0 C 0.2710058674 0.1092672515 0.7042163700 C3 -0.2514093000 2
C2_0 C 0.0397553982 0.1876426402 0.7528818108 C3 0.0750018000 2
H0_0 H 0.3118909458 -0.0168579556 0.7543288765 H 0.1707640000 0
S0_0 S -0.0593882667 0.3866102505 0.6838015769 S2 0.0191544000 3
H1_0 H -0.0971298917 0.1223055788 0.8396606035 H 0.1169840000 0
C3_0 C -0.3656491125 0.4127349411 0.7979040639 C3 0.4107048000 2
N0_0 N -0.5351967530 0.5158106990 0.7490213413 N -0.6099530000 2
N1_0 N -0.4198851463 0.3360107051 0.9237642017 N -0.6099530000 2
H3_0 H -0.7002865842 0.5615448917 0.8118240522 H 0.4306200000 0
H4_0 H -0.4983881711 0.5643493282 0.6486054828 H 0.4306200000 0
H5_0 H -0.6096398895 0.3322247410 0.9812152200 H 0.4306200000 0
H6_0 H -0.2763393139 0.2938257924 0.9698110351 H 0.4306200000 0
H0_2 H 0.8193400542 -0.1056501461 0.6243298769 H 0.4863990000 0
O0_2 O 0.9438600149 -0.2025260713 0.6340915794 O2 -0.9727980000 3
H1_2 H 0.9609564687 -0.2183708027 0.7260550238 H 0.4863990000 0
Cl0_1 Cl 0.9973037097 -0.2668249848 0.9158505999 Cl -0.8682040000 0
