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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/20/00/55/20005543.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_20005543
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                86.9789
_cell_angle_beta                 88.5364
_cell_angle_gamma                91.2799
_cell_formula_units_Z            2
_cell_length_a                   11.3538
_cell_length_b                   8.3275
_cell_length_c                   10.0016
_cell_volume                     943.751
_cod_data_source_file            XXIII-1Adjiman_Pantelides.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      ' P-1 '
_tcod_database_code              20005543
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 0.921823 0.965622 0.799775
C2 C 0.919841 1.088566 0.699082
C3 C 1.029269 0.929058 0.858018
C4 C 1.022554 1.171644 0.657335
C5 C 1.131781 1.011637 0.813846
C6 C 1.130536 1.134148 0.713202
C7 C 0.795237 0.736317 0.893719
C8 C 0.691278 0.692834 0.970757
C9 C 0.875920 0.614655 0.869010
C10 C 0.673485 0.533221 1.020755
C11 C 0.855735 0.458817 0.919742
C12 C 0.754567 0.416332 0.997175
C13 C 0.601116 0.811589 0.995747
C14 C 1.244539 1.216298 0.666303
C15 C 1.284665 1.171061 0.526567
C16 C 1.411696 1.210849 0.488723
C17 C 1.487118 1.291780 0.571118
C18 C 1.457243 1.162671 0.366285
C19 C 1.604529 1.324089 0.532748
C20 C 1.573683 1.193921 0.327433
C21 C 1.648516 1.274903 0.410702
N1 N 0.814341 0.891106 0.842422
O1 O 0.601817 0.951054 0.950873
O2 O 0.512010 0.754840 1.077596
Cl1 Cl 1.693590 1.426347 0.640435
Cl2 Cl 1.794438 1.311946 0.359644
H1 H 0.836271 1.117812 0.653898
H2 H 1.032183 0.837903 0.939685
H3 H 1.019010 1.267612 0.579169
H4 H 1.214760 0.981433 0.860209
H5 H 0.743884 0.963343 0.852693
H6 H 0.953855 0.644567 0.806669
H7 H 0.593320 0.503209 1.079146
H8 H 0.919683 0.367911 0.897531
H9 H 0.739350 0.293567 1.036997
H10 H 0.459322 0.844020 1.085223
H11 H 1.238725 1.347858 0.668639
H12 H 1.312170 1.180880 0.738024
H13 H 1.269583 1.040826 0.519095
H14 H 1.227225 1.227082 0.451273
H15 H 1.456406 1.333049 0.666897
H16 H 1.399752 1.098946 0.300329
H17 H 1.608517 1.155913 0.232293
