#------------------------------------------------------------------------------
#$Date: 2023-12-18 14:27:55 +0200 (Mon, 18 Dec 2023) $
#$Revision: 2008 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/54/20005478.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_20005478
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                58.1015
_cell_angle_beta                 83.3111
_cell_angle_gamma                71.8726
_cell_formula_units_Z            2
_cell_length_a                   15.5664
_cell_length_b                   8.0441
_cell_length_c                   9.2689
_cell_volume                     934.798
_cod_data_source_file            XXIII-1Adjiman_Pantelides.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      ' P-1 '
_tcod_database_code              20005478
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 0.695413 0.733813 0.842420
C2 C 0.694171 0.540434 0.979161
C3 C 0.736983 0.746275 0.695950
C4 C 0.737103 0.366488 0.970800
C5 C 0.778646 0.571587 0.689204
C6 C 0.780644 0.376911 0.827289
C7 C 0.627504 0.960789 0.961741
C8 C 0.572006 1.159769 0.921778
C9 C 0.661343 0.818417 1.131834
C10 C 0.549157 1.202888 1.051970
C11 C 0.637885 0.866625 1.256587
C12 C 0.580414 1.058472 1.218875
C13 C 0.538783 1.321519 0.746251
C14 C 0.825010 0.184521 0.823367
C15 C 0.923775 0.157171 0.777971
C16 C 0.967786 -0.028910 0.763806
C17 C 1.053138 -0.053450 0.698731
C18 C 0.925758 -0.180175 0.814585
C19 C 1.095840 -0.223236 0.684675
C20 C 0.967931 -0.350375 0.800626
C21 C 1.053015 -0.373400 0.735833
N1 N 0.650801 0.918733 0.834504
O1 O 0.555439 1.307982 0.619941
O2 O 0.485631 1.498708 0.730511
Cl1 Cl 1.202231 -0.243869 0.602495
Cl2 Cl 1.103552 -0.588035 0.719922
H1 H 0.657143 0.525296 1.090083
H2 H 0.736723 0.896225 0.587009
H3 H 0.735393 0.217590 1.079289
H4 H 0.809831 0.587686 0.572733
H5 H 0.629682 1.043682 0.715858
H6 H 0.709021 0.670969 1.164349
H7 H 0.506088 1.355194 1.017758
H8 H 0.665918 0.752366 1.386173
H9 H 0.561918 1.094694 1.317890
H10 H 0.469169 1.591338 0.609868
H11 H 0.820428 0.052962 0.949093
H12 H 0.786981 0.180544 0.732709
H13 H 0.929461 0.294416 0.657337
H14 H 0.962713 0.151604 0.873042
H15 H 1.087704 0.061959 0.657504
H16 H 0.859171 -0.166982 0.865530
H17 H 0.935042 -0.467779 0.839986
