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#$Date: 2023-12-18 14:27:55 +0200 (Mon, 18 Dec 2023) $
#$Revision: 2008 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/55/20005529.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_20005529
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            'C21 H17 Cl2 N O2'
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   21.8498
_cell_length_b                   22.6563
_cell_length_c                   7.4851
_cell_volume                     3705.391
_cod_data_source_file            XXIII-1Adjiman_Pantelides.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      ' Pbca '
_tcod_database_code              20005529
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 X,Y,Z
2 X+1/2,-Y+1/2,-Z
3 -X,Y+1/2,-Z+1/2
4 -X+1/2,-Y,Z+1/2
5 -X,-Y,-Z
6 -X+1/2,Y+1/2,Z
7 X,-Y+1/2,Z+1/2
8 X+1/2,Y,-Z+1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.536577 0.208010 0.287003
C2 C 0.592437 0.190967 0.362901
C3 C 0.524305 0.268314 0.268528
C4 C 0.634367 0.232889 0.419098
C5 C 0.566630 0.309781 0.326958
C6 C 0.622167 0.293155 0.403300
C7 C 0.434902 0.162537 0.211335
C8 C 0.405373 0.113996 0.126182
C9 C 0.397381 0.206865 0.285112
C10 C 0.341394 0.113469 0.110399
C11 C 0.334492 0.204722 0.267961
C12 C 0.305676 0.158457 0.177995
C13 C 0.440647 0.063828 0.057899
C14 C 0.668414 0.338155 0.461940
C15 C 0.712268 0.355389 0.310470
C16 C 0.760734 0.398356 0.368580
C17 C 0.822555 0.384518 0.353581
C18 C 0.744805 0.453180 0.440540
C19 C 0.867621 0.423972 0.408360
C20 C 0.789306 0.492803 0.495405
C21 C 0.851050 0.478471 0.479969
N1 N 0.497396 0.163115 0.228754
O1 O 0.496243 0.057935 0.064926
O2 O 0.405972 0.021384 -0.016918
Cl1 Cl 0.943918 0.403791 0.385683
Cl2 Cl 0.905678 0.529072 0.550525
H1 H 0.602240 0.144143 0.378556
H2 H 0.482705 0.282956 0.202737
H3 H 0.677515 0.218637 0.478113
H4 H 0.556283 0.356573 0.311126
H5 H 0.517869 0.125150 0.187001
H6 H 0.418205 0.242282 0.361280
H7 H 0.320241 0.076128 0.043700
H8 H 0.307241 0.239719 0.327792
H9 H 0.256222 0.157285 0.164141
H10 H 0.434564 -0.008784 -0.054992
H11 H 0.645056 0.377782 0.512126
H12 H 0.695416 0.320705 0.574008
H13 H 0.733781 0.315223 0.257344
H14 H 0.685273 0.374049 0.199895
H15 H 0.836611 0.342225 0.298308
H16 H 0.696788 0.465355 0.452461
H17 H 0.776912 0.535492 0.550786
