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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/20/00/47/20004717.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_20004717
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                46.784
_cell_angle_beta                 135.71399
_cell_angle_gamma                108.35
_cell_formula_units_Z            2
_cell_length_a                   15.729
_cell_length_b                   11.116
_cell_length_c                   12.546
_cell_volume                     1047.853
_cod_data_source_file            XXIII-1_Hofmann.cif
_cod_data_source_block           49_E-921.214_____d_____1.22
_cod_original_cell_volume        1047.8524
_tcod_database_code              20004717
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 0.79145 0.87888 1.59428
C2 C 0.65684 0.96059 1.43931
C3 C 0.59243 1.12009 1.23450
C4 C 0.65603 1.20253 1.17623
C5 C 0.78938 1.12043 1.33151
C6 C 0.85597 0.96141 1.53670
Cl7 Cl 0.87849 0.67632 1.85637
Cl8 Cl 0.56892 0.86377 1.50056
C9 C 0.58305 1.37519 0.95142
C10 C 0.51956 1.34502 0.80675
C11 C 0.62107 1.23864 0.88391
C12 C 0.69007 1.31726 0.83519
C13 C 0.78493 1.22035 0.90772
C14 C 0.81312 1.03813 1.03132
C15 C 0.74457 0.95831 1.08294
C16 C 0.65035 1.05816 1.00879
N17 N 0.91111 0.94495 1.10283
C18 C 0.94469 0.77577 1.18876
C19 C 0.85214 0.69274 1.14654
C20 C 0.88420 0.52569 1.23122
C21 C 1.00940 0.43892 1.35890
C22 C 1.10092 0.52121 1.39784
C23 C 1.07116 0.68975 1.31375
C24 C 1.16993 0.77648 1.35516
O25 O 1.15813 0.92393 1.28127
O26 O 1.29009 0.67152 1.49713
H27 H 0.48737 1.18462 1.11233
H28 H 0.84186 1.18236 1.28886
H29 H 0.96086 0.90092 1.65357
H30 H 0.64812 1.44967 0.94806
H31 H 0.50771 1.45957 0.88639
H32 H 0.46251 1.47281 0.64236
H33 H 0.44901 1.27934 0.80055
H34 H 0.66937 1.45970 0.73755
H35 H 0.83733 1.28749 0.86534
H36 H 0.76790 0.81486 1.18931
H37 H 0.59884 0.99213 1.05281
H38 H 0.97595 1.00436 1.11123
H39 H 0.75096 0.76136 1.03873
H40 H 0.81010 0.46311 1.19606
H41 H 1.03494 0.30727 1.42603
H42 H 1.19819 0.44866 1.49739
H43 H 1.34354 0.74162 1.50971
