#------------------------------------------------------------------------------
#$Date: 2023-12-18 11:30:15 +0200 (Mon, 18 Dec 2023) $
#$Revision: 1992 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/47/20004730.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_20004730
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                   5.436
_cell_length_b                   27.201
_cell_length_c                   14.017
_cell_volume                     2072.619
_cod_data_source_file            XXIII-1_Hofmann.cif
_cod_data_source_block           62_E-919.025_____d_____1.24
_cod_original_cell_volume        2072.6187
_tcod_database_code              20004730
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 0.91734 0.80671 0.38298
C2 C 1.05693 0.81637 0.30035
C3 C 0.99269 0.79366 0.21493
C4 C 0.79496 0.76157 0.20784
C5 C 0.65786 0.75249 0.29015
C6 C 0.71796 0.77454 0.37622
Cl7 Cl 0.98997 0.83421 0.49345
Cl8 Cl 1.31156 0.85656 0.30358
C9 C 0.73096 0.73704 0.11404
C10 C 0.88734 0.68970 0.09800
C11 C 0.83855 0.65188 0.17497
C12 C 0.99434 0.64690 0.25312
C13 C 0.94893 0.61273 0.32500
C14 C 0.74428 0.58109 0.32009
C15 C 0.58513 0.58653 0.24163
C16 C 0.63392 0.62121 0.17093
N17 N 0.70495 0.54717 0.39521
C18 C 0.55509 0.50472 0.40379
C19 C 0.48049 0.47865 0.32232
C20 C 0.33183 0.43693 0.32978
C21 C 0.25604 0.42034 0.41902
C22 C 0.33310 0.44510 0.50018
C23 C 0.48391 0.48706 0.49483
C24 C 0.56685 0.51273 0.58249
O25 O 0.71189 0.54576 0.59139
O26 O 0.46142 0.49568 0.66336
H27 H 1.10088 0.80084 0.15014
H28 H 0.50151 0.72684 0.28661
H29 H 0.60584 0.76608 0.43941
H30 H 0.76081 0.76293 0.05458
H31 H 0.53378 0.72767 0.11142
H32 H 1.08404 0.69945 0.09558
H33 H 0.84548 0.67390 0.02734
H34 H 1.15628 0.67100 0.25872
H35 H 1.07677 0.60996 0.38585
H36 H 0.41501 0.56473 0.23689
H37 H 0.50612 0.62483 0.11045
H38 H 0.78262 0.55771 0.45677
H39 H 0.54644 0.48968 0.25115
H40 H 0.27564 0.41706 0.26496
H41 H 0.13874 0.38753 0.42508
H42 H 0.27143 0.43031 0.56928
H43 H 0.52888 0.51496 0.71358
