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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/20/00/53/20005344.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_20005344
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                 102.1174417385
_cell_angle_gamma                90.0000000000
_cell_formula_units_Z            2
_cell_length_a                   5.5982120955
_cell_length_b                   6.9791013011
_cell_length_c                   12.4055131039
_cell_volume                     473.890
_cod_data_source_file            XXIV-1_Neumann_Kendrick_Leusen.cif
_cod_data_source_block           rank_000076
_cod_original_sg_symbol_H-M      'P 2_1'
_tcod_database_code              20005344
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 -0.2225953195 0.4392935557 -0.1526151478 O2 -0.5863560000 3
C0_0 C -0.1074635031 0.4400001084 -0.0483693866 C3 0.6524823000 2
H2_0 H -0.4118731846 0.4519098152 -0.1654331400 H 0.4267860000 0
O1_0 O 0.1217645050 0.4364087612 -0.0252898383 O1 -0.5365640000 2
C1_0 C -0.2469295874 0.4422430992 0.0387580868 C3 -0.2514093000 2
C2_0 C -0.1392679734 0.4229772683 0.1462695379 C3 0.0750018000 2
H0_0 H -0.4450359564 0.4562879151 0.0171449672 H 0.1707640000 0
S0_0 S 0.1731944003 0.4080298348 0.1970230914 S2 0.0191544000 3
H1_0 H -0.2483597430 0.4259784553 0.2094970925 H 0.1169840000 0
C3_0 C 0.1741695006 0.3289629993 0.3326559816 C3 0.4107048000 2
N0_0 N 0.3632065723 0.3830527964 0.4095992732 N -0.6099530000 2
N1_0 N 0.0031180625 0.2135473283 0.3544552759 N -0.6099530000 2
H3_0 H 0.3756390755 0.3295941796 0.4881560142 H 0.4306200000 0
H4_0 H 0.4853877610 0.4864056587 0.3950673469 H 0.4306200000 0
H5_0 H 0.0150017430 0.1747188388 0.4354382861 H 0.4306200000 0
H6_0 H -0.1169270929 0.1414763365 0.2932671961 H 0.4306200000 0
O0_2 O -0.6843114078 0.4707557127 -0.2018029694 O2 -0.9727980000 3
H0_2 H -0.7285691175 0.3627189910 -0.2554429735 H 0.4863990000 0
H1_2 H -0.7678332742 0.4475541345 -0.1383044734 H 0.4863990000 0
Cl0_1 Cl -0.7759719579 0.1771328374 -0.3840628678 Cl -0.8682040000 0
