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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/20/00/47/20004722.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_20004722
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           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                108.525
_cell_angle_beta                 87.128
_cell_angle_gamma                79.365
_cell_formula_units_Z            2
_cell_length_a                   7.015
_cell_length_b                   17.684
_cell_length_c                   8.853
_cell_volume                     1016.459
_cod_data_source_file            XXIII-1_Hofmann.cif
_cod_data_source_block           54_E-919.885_____d_____1.26
_cod_original_cell_volume        1016.4593
_tcod_database_code              20004722
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.35952 1.15856 0.57414
C2 C 0.54260 1.17923 0.60028
C3 C 0.66992 1.13824 0.67799
C4 C 0.62294 1.07769 0.73229
C5 C 0.44126 1.05778 0.70543
C6 C 0.31183 1.09739 0.62769
Cl7 Cl 0.19159 1.20821 0.47629
Cl8 Cl 0.61235 1.25621 0.53677
C9 C 0.76333 1.03498 0.81875
C10 C 0.71976 1.07685 1.00430
C11 C 0.74248 1.16463 1.05437
C12 C 0.58165 1.22879 1.08487
C13 C 0.60135 1.30962 1.12784
C14 C 0.78625 1.32950 1.14501
C15 C 0.94909 1.26454 1.11250
C16 C 0.92553 1.18414 1.06880
N17 N 0.79895 1.41253 1.18762
C18 C 0.94883 1.45440 1.24461
C19 C 1.09269 1.42213 1.32519
C20 C 1.24179 1.46256 1.38096
C21 C 1.24915 1.53629 1.35782
C22 C 1.10537 1.56973 1.28163
C23 C 0.95292 1.53059 1.22507
C24 C 0.79903 1.56779 1.14564
O25 O 0.64917 1.54781 1.10680
O26 O 0.83613 1.63394 1.11395
H27 H 0.81243 1.15445 0.70004
H28 H 0.40061 1.00999 0.74735
H29 H 0.17010 1.07991 0.60909
H30 H 0.91564 1.03419 0.77977
H31 H 0.75373 0.97030 0.78614
H32 H 0.81876 1.04271 1.06447
H33 H 0.57141 1.07327 1.04438
H34 H 0.43522 1.21515 1.07275
H35 H 0.47031 1.35875 1.15056
H36 H 1.09791 1.27617 1.11509
H37 H 1.05536 1.13445 1.04336
H38 H 0.68675 1.44685 1.15763
H39 H 1.08563 1.36574 1.35124
H40 H 1.35300 1.43616 1.44383
H41 H 1.36657 1.56817 1.40141
H42 H 1.11545 1.62863 1.26779
H43 H 0.72851 1.65144 1.06305
