#------------------------------------------------------------------------------
#$Date: 2023-12-18 11:30:15 +0200 (Mon, 18 Dec 2023) $
#$Revision: 1992 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/47/20004743.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_20004743
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           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   6.535
_cell_length_b                   22.393
_cell_length_c                   14.001
_cell_volume                     2048.882
_cod_data_source_file            XXIII-1_Hofmann.cif
_cod_data_source_block           75_E-916.736_____d_____1.25
_tcod_database_code              20004743
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 -x,1/2+y,1/2-z
4 1/2+x,1/2-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 1.08379 1.33809 0.85503
C2 C 1.28044 1.31568 0.87558
C3 C 1.41603 1.30502 0.80088
C4 C 1.36444 1.31521 0.70606
C5 C 1.16932 1.33748 0.68678
C6 C 1.03142 1.34879 0.75985
Cl7 Cl 0.90479 1.35253 0.94649
Cl8 Cl 1.35674 1.30073 0.99406
C9 C 1.51404 1.30220 0.62608
C10 C 1.48116 1.23827 0.58461
C11 C 1.51600 1.19096 0.66014
C12 C 1.71226 1.17189 0.68367
C13 C 1.74641 1.12926 0.75434
C14 C 1.58171 1.10309 0.80391
C15 C 1.38347 1.12292 0.78088
C16 C 1.35342 1.16570 0.70999
N17 N 1.62423 1.06042 0.87591
C18 C 1.50029 1.01827 0.92456
C19 C 1.31993 0.99660 0.88250
C20 C 1.19588 0.95534 0.92995
C21 C 1.25058 0.93474 1.02022
C22 C 1.43075 0.95478 1.06162
C23 C 1.55917 0.99607 1.01527
C24 C 1.75248 1.01647 1.06019
O25 O 1.88838 1.04620 1.02726
O26 O 1.77581 0.99817 1.15159
H27 H 1.56922 1.28708 0.81621
H28 H 1.12482 1.34594 0.61220
H29 H 0.87918 1.36627 0.74155
H30 H 1.67314 1.30679 0.65123
H31 H 1.49679 1.33563 0.56878
H32 H 1.58586 1.23088 0.52393
H33 H 1.32575 1.23477 0.55455
H34 H 1.84382 1.19132 0.64573
H35 H 1.90424 1.11523 0.77093
H36 H 1.25002 1.10666 0.82117
H37 H 1.19683 1.18075 0.69398
H38 H 1.76422 1.06512 0.90420
H39 H 1.27749 1.01020 0.80953
H40 H 1.05514 0.93898 0.89565
H41 H 1.15296 0.90234 1.05781
H42 H 1.46930 0.93674 1.13254
H43 H 1.90331 1.01425 1.17195
