#------------------------------------------------------------------------------
#$Date: 2023-12-18 11:30:15 +0200 (Mon, 18 Dec 2023) $
#$Revision: 1992 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/47/20004724.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_20004724
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                 88.131004
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   7.509
_cell_length_b                   21.08
_cell_length_c                   13.02
_cell_volume                     2059.836
_cod_data_source_file            XXIII-1_Hofmann.cif
_cod_data_source_block           56_E-919.553_____d_____1.25
_cod_original_cell_volume        2059.8357
_cod_original_sg_symbol_H-M      'P 21/c'
_tcod_database_code              20004724
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 1.05710 0.40696 0.68384
C2 C 1.23912 0.42059 0.66548
C3 C 1.36597 0.38866 0.72148
C4 C 1.31993 0.34357 0.79539
C5 C 1.13924 0.33040 0.81248
C6 C 1.01003 0.36156 0.75794
Cl7 Cl 0.88992 0.44598 0.61567
Cl8 Cl 1.30841 0.47746 0.57314
C9 C 1.46099 0.31003 0.85580
C10 C 1.51613 0.35022 0.95015
C11 C 1.35956 0.36086 1.02441
C12 C 1.26131 0.41679 1.02343
C13 C 1.11545 0.42660 1.09037
C14 C 1.06397 0.38028 1.16341
C15 C 1.16205 0.32341 1.16356
C16 C 1.30683 0.31461 1.09534
N17 N 0.91404 0.39227 1.22939
C18 C 0.85006 0.36362 1.32198
C19 C 0.96652 0.33053 1.38499
C20 C 0.90497 0.30181 1.47613
C21 C 0.72574 0.30597 1.50622
C22 C 0.61011 0.33975 1.44585
C23 C 0.66858 0.36943 1.35398
C24 C 0.54332 0.40599 1.29105
O25 O 0.57312 0.43867 1.21683
O26 O 0.37108 0.40116 1.32375
H27 H 1.50826 0.39909 0.70795
H28 H 1.09916 0.29525 0.87132
H29 H 0.86920 0.34999 0.77439
H30 H 1.57907 0.30036 0.80562
H31 H 1.41324 0.26314 0.88213
H32 H 1.57265 0.39581 0.92345
H33 H 1.62469 0.32614 0.98988
H34 H 1.29880 0.45395 0.96744
H35 H 1.04087 0.47159 1.08710
H36 H 1.12158 0.28417 1.21498
H37 H 1.38098 0.26961 1.09684
H38 H 0.82904 0.42360 1.20007
H39 H 1.11027 0.32883 1.36539
H40 H 0.99867 0.27614 1.52434
H41 H 0.67690 0.28334 1.57788
H42 H 0.47006 0.34250 1.47330
H43 H 0.30556 0.42631 1.27749
