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#$Date: 2023-12-18 11:30:15 +0200 (Mon, 18 Dec 2023) $
#$Revision: 1992 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/47/20004718.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_20004718
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                 134.15701
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   22.139
_cell_length_b                   7.047
_cell_length_c                   18.373
_cell_volume                     2056.478
_cod_data_source_file            XXIII-1_Hofmann.cif
_cod_data_source_block           50_E-920.993_____d_____1.25
_cod_original_sg_symbol_H-M      'P 21/c'
_tcod_database_code              20004718
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 0.65663 1.33781 0.11213
C2 C 0.67446 1.14304 0.13518
C3 C 0.63047 1.03815 0.14993
C4 C 0.56962 1.11857 0.14350
C5 C 0.55254 1.31151 0.12050
C6 C 0.59517 1.41930 0.10500
Cl7 Cl 0.71015 1.47860 0.09253
Cl8 Cl 0.75163 1.03071 0.14598
C9 C 0.52365 1.00143 0.16148
C10 C 0.56751 1.01530 0.27407
C11 C 0.65677 0.94031 0.34583
C12 C 0.72521 1.06208 0.39611
C13 C 0.80742 0.99432 0.46067
C14 C 0.82440 0.79845 0.47896
C15 C 0.75510 0.67522 0.42727
C16 C 0.67340 0.74658 0.36260
N17 N 0.90898 0.73639 0.54458
C18 C 0.94910 0.56148 0.59420
C19 C 0.91371 0.43498 0.61499
C20 C 0.95238 0.26171 0.66325
C21 C 1.02745 0.21217 0.69206
C22 C 1.06402 0.33778 0.67402
C23 C 1.02674 0.51365 0.62610
C24 C 1.06734 0.64722 0.60859
O25 O 1.04959 0.80890 0.57962
O26 O 1.13413 0.57275 0.62903
H27 H 0.64447 0.88643 0.16876
H28 H 0.50458 1.37855 0.11499
H29 H 0.57986 1.57089 0.08714
H30 H 0.52002 0.85153 0.14155
H31 H 0.45776 1.04947 0.11064
H32 H 0.53099 0.93506 0.28418
H33 H 0.56661 1.16377 0.29214
H34 H 0.71392 1.21592 0.38349
H35 H 0.85998 1.09542 0.49890
H36 H 0.76428 0.52042 0.43418
H37 H 0.62029 0.64708 0.32276
H38 H 0.94597 0.82883 0.54921
H39 H 0.85634 0.47406 0.59699
H40 H 0.92353 0.16476 0.67881
H41 H 1.05794 0.07569 0.72992
H42 H 1.12393 0.29390 0.69927
H43 H 1.15383 0.67099 0.61440
