#------------------------------------------------------------------------------
#$Date: 2023-12-18 11:30:15 +0200 (Mon, 18 Dec 2023) $
#$Revision: 1992 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/47/20004728.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_20004728
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                 113.8
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   13.04
_cell_length_b                   14.9
_cell_length_c                   11.633
_cell_volume                     2068.033
_cod_data_source_file            XXIII-1_Hofmann.cif
_cod_data_source_block           60_E-919.120_____d_____1.24
_cod_original_cell_volume        2068.0334
_cod_original_sg_symbol_H-M      'P 21/c'
_tcod_database_code              20004728
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 0.89485 1.09516 0.89449
C2 C 0.88044 1.13668 0.99582
C3 C 0.91502 1.22515 1.02618
C4 C 0.96364 1.27453 0.96011
C5 C 0.97701 1.23266 0.85973
C6 C 0.94349 1.14456 0.82754
Cl7 Cl 0.85314 0.98312 0.85163
Cl8 Cl 0.81977 1.07833 1.08475
C9 C 1.00140 1.37046 0.99616
C10 C 1.12120 1.37411 1.10374
C11 C 1.20702 1.33194 1.06332
C12 C 1.24273 1.24387 1.09478
C13 C 1.32035 1.20408 1.05642
C14 C 1.36743 1.25265 0.98578
C15 C 1.33030 1.34137 0.95269
C16 C 1.25203 1.37947 0.99164
N17 N 1.44549 1.20910 0.94827
C18 C 1.52371 1.24130 0.90163
C19 C 1.56495 1.32938 0.92724
C20 C 1.64159 1.36204 0.88130
C21 C 1.67888 1.30697 0.80937
C22 C 1.64073 1.21918 0.78583
C23 C 1.56402 1.18435 0.83147
C24 C 1.52518 1.08995 0.80656
O25 O 1.46896 1.04744 0.84734
O26 O 1.55943 1.04679 0.72602
H27 H 0.90445 1.25805 1.10530
H28 H 1.01625 1.27011 0.80654
H29 H 0.95630 1.11407 0.74827
H30 H 0.94160 1.40546 1.02585
H31 H 1.00041 1.40829 0.91427
H32 H 1.12080 1.34037 1.18787
H33 H 1.14444 1.44441 1.13215
H34 H 1.20770 1.20434 1.15032
H35 H 1.34643 1.13404 1.08319
H36 H 1.35946 1.38075 0.89162
H37 H 1.22414 1.44890 0.96417
H38 H 1.43682 1.14218 0.94404
H39 H 1.54069 1.37314 0.98840
H40 H 1.67283 1.43130 0.90257
H41 H 1.73911 1.33256 0.77297
H42 H 1.67358 1.17769 0.72997
H43 H 1.52923 0.98786 0.71799
