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#$Date: 2023-12-18 14:27:55 +0200 (Mon, 18 Dec 2023) $
#$Revision: 2008 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/55/20005525.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_20005525
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_space_group_name_H-M   'P -1'
_cell_angle_alpha                92.2606
_cell_angle_beta                 65.0527
_cell_angle_gamma                73.511
_cell_formula_units_Z            2
_cell_length_a                   7.5717
_cell_length_b                   14.3001
_cell_length_c                   9.9595
_cell_volume                     921.704
_cod_data_source_file            XXIII-1Adjiman_Pantelides.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      ' P-1 '
_tcod_database_code              20005525
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 0.255336 0.339413 0.871938
C2 C 0.437742 0.290672 0.880248
C3 C 0.084753 0.308096 0.945418
C4 C 0.444231 0.216521 0.965836
C5 C 0.094430 0.233247 1.028833
C6 C 0.274117 0.186111 1.041540
C7 C 0.323433 0.486324 0.757172
C8 C 0.283402 0.553145 0.662928
C9 C 0.441885 0.503608 0.826847
C10 C 0.369992 0.629339 0.637015
C11 C 0.523147 0.579929 0.799818
C12 C 0.490518 0.643137 0.703103
C13 C 0.152701 0.543699 0.592390
C14 C 0.278966 0.110753 1.142207
C15 C 0.141091 0.160907 1.306980
C16 C 0.160050 0.103181 1.426176
C17 C 0.294441 0.006719 1.393420
C18 C 0.041409 0.149737 1.577337
C19 C 0.309412 -0.042772 1.507955
C20 C 0.055412 0.101257 1.691822
C21 C 0.189909 0.004403 1.657907
N1 N 0.238143 0.412022 0.783669
O1 O 0.059382 0.484353 0.610860
O2 O 0.141994 0.607712 0.498287
Cl1 Cl 0.479588 -0.163524 1.459182
Cl2 Cl 0.204379 -0.054463 1.804060
H1 H 0.576654 0.308669 0.816397
H2 H -0.056960 0.344270 0.937460
H3 H 0.587426 0.180163 0.971903
H4 H -0.040950 0.210591 1.085215
H5 H 0.135891 0.416180 0.740948
H6 H 0.464731 0.457922 0.906326
H7 H 0.338352 0.678405 0.563506
H8 H 0.612901 0.590920 0.856583
H9 H 0.556049 0.702592 0.681794
H10 H 0.051976 0.593663 0.460185
H11 H 0.230770 0.050047 1.114332
H12 H 0.438809 0.076811 1.124045
H13 H 0.173865 0.229474 1.324078
H14 H -0.021286 0.186138 1.327930
H15 H 0.389816 -0.032614 1.277738
H16 H -0.063824 0.225528 1.605206
H17 H -0.036977 0.137600 1.809111
