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#$Date: 2023-12-15 10:37:59 +0200 (Fri, 15 Dec 2023) $
#$Revision: 1981 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/42/20004231.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_20004231
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           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.6087
_cell_length_b                   22.2214
_cell_length_c                   6.57482
_cell_volume                     1842.153
_cod_data_source_file            XXIII-1_Facelli.cif
_cod_data_source_block           Crystal_073_073
_tcod_database_code              20004231
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z+1/2
-x+1/2,y+1/2,z+1/2
x+1/2,-y+1/2,z
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C C1 0.0982899 0.176213 1.01404
C C2 0.137909 0.218683 0.878494
C C3 0.149395 0.278966 0.936061
C C4 0.119937 0.295241 1.13351
C C5 0.0797232 0.253048 1.26983
C C6 0.0693407 0.193049 1.21178
H H1 0.158706 0.204224 0.725488
H H2 0.125847 0.342161 1.17989
H H3 0.0552208 0.266005 1.42251
Cl Cl1 0.0223648 0.140781 1.38479
Cl Cl2 0.08338 0.102465 0.933549
C C7 0.18861 0.325034 0.785792
H H4 0.145713 0.318878 0.641575
H H5 0.16902 0.370405 0.840758
C C8 0.309269 0.322315 0.741222
H H6 0.353272 0.33739 0.87633
H H7 0.326436 0.354631 0.618913
C C9 0.345329 0.260416 0.681324
C C10 0.396897 0.223417 0.82134
C C11 0.319775 0.236184 0.490949
C C12 0.419376 0.163547 0.776618
H H8 0.419227 0.241349 0.969749
C C13 0.340147 0.17613 0.445168
H H9 0.281031 0.26434 0.377495
C C14 0.388791 0.139256 0.589788
H H10 0.459382 0.135414 0.88811
H H11 0.318059 0.157446 0.29786
N N1 0.412683 0.0776537 0.544923
H H12 0.439124 0.0568076 0.67568
C C15 0.328009 0.0417616 0.458584
C C16 0.33269 0.0237973 0.25406
C C17 0.243919 0.0232488 0.58083
C C18 0.251039 -0.0119921 0.174852
C C19 0.163323 -0.0122717 0.500043
H H13 0.243507 0.0371625 0.739487
C C20 0.166354 -0.0294907 0.295878
H H14 0.255772 -0.0255698 0.0159441
H H15 0.0973509 -0.0263913 0.59597
H H16 0.10291 -0.0571085 0.233099
C C21 0.42178 0.0408249 0.116367
O O1 0.42244 0.0256821 -0.0641536
O O2 0.500078 0.0730132 0.195775
H H17 0.483507 0.0771448 0.352451
