#------------------------------------------------------------------------------
#$Date: 2023-12-18 11:30:15 +0200 (Mon, 18 Dec 2023) $
#$Revision: 1992 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/46/20004684.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_20004684
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                 99.545
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   9.722
_cell_length_b                   16.462
_cell_length_c                   12.982
_cell_volume                     2048.921
_cod_data_source_file            XXIII-1_Hofmann.cif
_cod_data_source_block           16_E-931.727_____d_____1.25
_cod_original_cell_volume        2048.9216
_cod_original_sg_symbol_H-M      'P 21/c'
_tcod_database_code              20004684
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 1.53102 1.30774 1.03049
C2 C 1.47339 1.30480 0.92353
C3 C 1.42502 1.23103 0.87921
C4 C 1.43120 1.15963 0.93671
C5 C 1.48899 1.16340 1.04244
C6 C 1.53782 1.23608 1.08864
Cl7 Cl 1.59355 1.39944 1.09133
Cl8 Cl 1.46118 1.39296 0.84527
C9 C 1.37630 1.08040 0.88656
C10 C 1.21577 1.07248 0.88324
C11 C 1.17925 1.07273 0.99218
C12 C 1.19058 1.00268 1.05297
C13 C 1.15914 1.00243 1.15382
C14 C 1.11226 1.07347 1.19755
C15 C 1.10266 1.14455 1.13658
C16 C 1.13505 1.14322 1.03598
N17 N 1.08266 1.07040 1.30069
C18 C 1.00928 1.12319 1.35878
C19 C 0.90751 1.17646 1.30758
C20 C 0.83506 1.22909 1.36389
C21 C 0.86255 1.22909 1.47259
C22 C 0.96056 1.17547 1.52414
C23 C 1.03456 1.12150 1.46945
C24 C 1.13783 1.06393 1.52596
O25 O 1.19990 1.00943 1.49248
O26 O 1.16390 1.07563 1.63049
H27 H 1.37951 1.22814 0.79591
H28 H 1.49398 1.10777 1.08994
H29 H 1.58174 1.23633 1.17233
H30 H 1.42958 1.02818 0.92892
H31 H 1.40060 1.07634 0.80667
H32 H 1.17764 1.01603 0.84237
H33 H 1.16185 1.12217 0.83590
H34 H 1.22598 0.94613 1.02049
H35 H 1.16911 0.94563 1.19949
H36 H 1.07457 1.20287 1.16897
H37 H 1.12755 1.19983 0.99029
H38 H 1.13403 1.02585 1.34356
H39 H 0.87933 1.17531 1.22183
H40 H 0.75576 1.27033 1.32212
H41 H 0.80580 1.27057 1.51711
H42 H 0.97762 1.17685 1.61013
H43 H 1.23100 1.03555 1.65705
