#------------------------------------------------------------------------------
#$Date: 2023-12-18 14:27:55 +0200 (Mon, 18 Dec 2023) $
#$Revision: 2008 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/55/20005566.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_20005566
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           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_symmetry_space_group_name_H-M   'P b c n'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   34.1697
_cell_length_b                   7.0191
_cell_length_c                   15.7136
_cell_volume                     3768.758
_cod_data_source_file            XXIII-1Adjiman_Pantelides.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      ' PBCN '
_tcod_database_code              20005566
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,-Z+1/2
4 -X+1/2,-Y+1/2,Z+1/2
5 -X,-Y,-Z
6 -X+1/2,Y+1/2,Z
7 X,-Y,Z+1/2
8 X+1/2,Y+1/2,-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 0.905835 0.041630 0.345331
C2 C 0.905161 -0.141011 0.309496
C3 C 0.884505 0.185724 0.305287
C4 C 0.882566 -0.177189 0.238046
C5 C 0.862403 0.148059 0.233048
C6 C 0.860804 -0.034655 0.198086
C7 C 0.936771 -0.008517 0.488226
C8 C 0.960846 0.072312 0.552903
C9 C 0.919807 -0.187672 0.504639
C10 C 0.968431 -0.031579 0.627399
C11 C 0.927708 -0.285304 0.578965
C12 C 0.952580 -0.209818 0.640879
C13 C 0.977265 0.263950 0.543608
C14 C 0.836475 -0.079178 0.120260
C15 C 0.807806 0.078610 0.096464
C16 C 0.783175 0.038955 0.019283
C17 C 0.742521 0.042734 0.023599
C18 C 0.800748 0.009564 -0.059939
C19 C 0.719752 0.013328 -0.048676
C20 C 0.778349 -0.020020 -0.132235
C21 C 0.737670 -0.018875 -0.127066
N1 N 0.929379 0.091261 0.414894
O1 O 0.972582 0.371091 0.483059
O2 O 0.999125 0.320082 0.610360
Cl1 Cl 0.669148 0.018171 -0.038910
Cl2 Cl 0.710365 -0.056332 -0.218809
H1 H 0.923172 -0.253635 0.336233
H2 H 0.885096 0.328733 0.332070
H3 H 0.882259 -0.320651 0.211480
H4 H 0.846058 0.264605 0.204623
H5 H 0.939657 0.227401 0.416100
H6 H 0.899436 -0.247508 0.458966
H7 H 0.987177 0.033009 0.675152
H8 H 0.913913 -0.423120 0.589195
H9 H 0.958893 -0.288139 0.698864
H10 H 1.008001 0.447251 0.596127
H11 H 0.855859 -0.108712 0.065841
H12 H 0.820180 -0.212181 0.130948
H13 H 0.788811 0.109431 0.151176
H14 H 0.824357 0.210324 0.084362
H15 H 0.727885 0.068126 0.084033
H16 H 0.832526 0.010444 -0.065118
H17 H 0.792002 -0.043475 -0.193798
