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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/20/00/53/20005355.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_20005355
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                101.0223842554
_cell_angle_beta                 95.0574466361
_cell_angle_gamma                83.5468749467
_cell_formula_units_Z            2
_cell_length_a                   5.5509655638
_cell_length_b                   7.1398416585
_cell_length_c                   11.6453716677
_cell_volume                     449.104
_cod_data_source_file            XXIV-1_Neumann_Kendrick_Leusen.cif
_cod_data_source_block           rank_000087
_tcod_database_code              20005355
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 0.1602917294 0.3634695896 0.0942175007 O2 -0.5863560000 3
C0_0 C 0.1615959158 0.2632085354 -0.0142856659 C3 0.6524823000 2
H2_0 H 0.3252197711 0.4130630933 0.1258787755 H 0.4267860000 0
O1_0 O 0.3463955093 0.2273421470 -0.0722301258 O1 -0.5365640000 2
C1_0 C -0.0715292447 0.1964569807 -0.0603670793 C3 -0.2514093000 2
C2_0 C -0.0980188250 0.0675367410 -0.1605004773 C3 0.0750018000 2
H0_0 H -0.2306056659 0.2471756627 -0.0105585929 H 0.1707640000 0
S0_0 S 0.1364601737 -0.0430989071 -0.2470831553 S2 0.0191544000 3
H1_0 H -0.2770155366 0.0202060171 -0.1893094260 H 0.1169840000 0
C3_0 C -0.0386725318 -0.2164793268 -0.3397821953 C3 0.4107048000 2
N0_0 N 0.0374088521 -0.3976420010 -0.3399617694 N -0.6099530000 2
N1_0 N -0.2317672439 -0.1550757766 -0.4014193509 N -0.6099530000 2
H3_0 H -0.0636802045 -0.5058687968 -0.3845862845 H 0.4306200000 0
H4_0 H 0.1768789028 -0.4326664263 -0.2805904325 H 0.4306200000 0
H5_0 H -0.3484151451 -0.2443027108 -0.4534707377 H 0.4306200000 0
H6_0 H -0.2619001543 -0.0110566922 -0.4068107004 H 0.4306200000 0
O0_2 O 0.5440711689 0.5149355679 0.1974022473 O2 -0.9727980000 3
H0_2 H 0.4681392077 0.5902591485 0.2695045564 H 0.4863990000 0
H1_2 H 0.5858532974 0.6119767572 0.1532982415 H 0.4863990000 0
Cl0_1 Cl 0.3267528077 0.7146611997 0.4232986875 Cl -0.8682040000 0
