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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/20/00/55/20005539.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_20005539
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           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                66.6602
_cell_angle_beta                 92.2012
_cell_angle_gamma                88.1429
_cell_formula_units_Z            2
_cell_length_a                   17.6372
_cell_length_b                   6.841
_cell_length_c                   8.4716
_cell_volume                     936.552
_cod_data_source_file            XXIII-1Adjiman_Pantelides.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      ' P-1 '
_tcod_database_code              20005539
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
C1 C 0.323778 0.357108 0.229748
C2 C 0.275233 0.454527 0.306583
C3 C 0.323001 0.136081 0.280383
C4 C 0.226606 0.334497 0.429149
C5 C 0.273329 0.018458 0.401249
C6 C 0.224127 0.115020 0.477448
C7 C 0.387090 0.492633 -0.050158
C8 C 0.428475 0.661131 -0.165395
C9 C 0.358151 0.344483 -0.111184
C10 C 0.442050 0.667832 -0.329599
C11 C 0.372190 0.356892 -0.274049
C12 C 0.415177 0.517039 -0.384710
C13 C 0.455324 0.831340 -0.117144
C14 C 0.171979 -0.016883 0.610697
C15 C 0.216131 -0.176430 0.772609
C16 C 0.165775 -0.307697 0.910187
C17 C 0.124016 -0.212585 0.999741
C18 C 0.158367 -0.524113 0.949978
C19 C 0.076209 -0.329702 1.125920
C20 C 0.110720 -0.642550 1.075740
C21 C 0.069380 -0.546479 1.164498
N1 N 0.373999 0.483940 0.111274
O1 O 0.448430 0.844611 0.021466
O2 O 0.489650 0.984722 -0.243415
Cl1 Cl 0.026136 -0.202215 1.233810
Cl2 Cl 0.010505 -0.699471 1.321568
H1 H 0.275631 0.626325 0.268074
H2 H 0.363093 0.055949 0.228714
H3 H 0.189083 0.413468 0.487416
H4 H 0.273222 -0.153337 0.438144
H5 H 0.391770 0.613614 0.130229
H6 H 0.322939 0.221204 -0.030241
H7 H 0.474172 0.797192 -0.414175
H8 H 0.348613 0.239332 -0.316099
H9 H 0.426423 0.524619 -0.512075
H10 H 0.504452 1.085235 -0.194773
H11 H 0.133780 0.087667 0.645835
H12 H 0.135426 -0.105854 0.557414
H13 H 0.253006 -0.283054 0.736847
H14 H 0.254142 -0.087886 0.823129
H15 H 0.128806 -0.044200 0.972726
H16 H 0.190503 -0.601455 0.881640
H17 H 0.105061 -0.811304 1.106901
