#------------------------------------------------------------------------------
#$Date: 2023-12-18 11:30:15 +0200 (Mon, 18 Dec 2023) $
#$Revision: 1992 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/46/20004682.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_20004682
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           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 57.024
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   6.657
_cell_length_b                   21.379
_cell_length_c                   17.222
_cell_volume                     2056.170
_cod_data_source_file            XXIII-1_Hofmann.cif
_cod_data_source_block           14_E-934.740_____d_____1.25
_cod_original_cell_volume        2056.17
_cod_original_sg_symbol_H-M      'P 21/c'
_tcod_database_code              20004682
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
4 x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 2.16559 0.91237 0.34627
C2 C 1.94144 0.93298 0.36589
C3 C 1.91542 0.94741 0.29303
C4 C 2.10337 0.94271 0.20103
C5 C 2.32423 0.92218 0.18263
C6 C 2.35501 0.90722 0.25387
Cl7 Cl 2.21022 0.89332 0.43550
Cl8 Cl 1.69445 0.94096 0.48096
C9 C 2.07066 0.95967 0.12318
C10 C 2.14374 1.02895 0.09208
C11 C 1.99012 1.07382 0.17072
C12 C 2.06989 1.09913 0.22371
C13 C 1.92808 1.13945 0.29736
C14 C 1.69854 1.15711 0.31985
C15 C 1.61690 1.13098 0.26686
C16 C 1.76180 1.09046 0.19384
N17 N 1.56036 1.19782 0.39584
C18 C 1.35175 1.23379 0.42520
C19 C 1.29361 1.25248 0.36159
C20 C 1.08773 1.28758 0.38982
C21 C 0.93673 1.30490 0.48221
C22 C 0.99507 1.28794 0.54532
C23 C 1.20191 1.25292 0.51874
C24 C 1.26298 1.23588 0.58701
O25 O 1.44255 1.21265 0.57469
O26 O 1.08809 1.24903 0.67559
H27 H 1.74164 0.96401 0.30773
H28 H 2.47600 0.91807 0.11026
H29 H 2.53201 0.89129 0.23636
H30 H 1.88356 0.95228 0.14431
H31 H 2.17829 0.92815 0.06376
H32 H 2.12737 1.03935 0.03300
H33 H 2.33481 1.03536 0.06575
H34 H 2.24874 1.08630 0.20766
H35 H 1.99751 1.15839 0.33790
H36 H 1.43388 1.14031 0.28468
H37 H 1.69325 1.07047 0.15374
H38 H 1.60710 1.19632 0.44218
H39 H 1.41513 1.24175 0.28744
H40 H 1.04568 1.30173 0.33877
H41 H 0.77435 1.33246 0.50462
H42 H 0.87230 1.30334 0.61739
H43 H 1.14837 1.23574 0.71188
