#------------------------------------------------------------------------------
#$Date: 2023-12-18 14:27:55 +0200 (Mon, 18 Dec 2023) $
#$Revision: 2008 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/55/20005536.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_20005536
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           15
_space_group_name_Hall           '-A 2yab'
_space_group_name_H-M_alt        'A 1 2/n 1'
_symmetry_space_group_name_H-M   'A 1 2/n 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 73.4178
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   14.3445
_cell_length_b                   23.6481
_cell_length_c                   11.4601
_cell_volume                     3725.821
_cod_data_source_file            XXIII-1Adjiman_Pantelides.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      ' C2/c '
_tcod_database_code              20005536
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 X,Y,Z
2 -X+1/2,Y,-Z+1/2
3 X,Y+1/2,Z+1/2
4 -X+1/2,Y+1/2,-Z
5 -X,-Y,-Z
6 X+1/2,-Y,Z+1/2
7 -X,-Y+1/2,-Z+1/2
8 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 0.011597 0.222314 0.525024
C2 C -0.075952 0.228830 0.616913
C3 C 0.080340 0.265859 0.505780
C4 C -0.094595 0.277756 0.686451
C5 C 0.060095 0.314851 0.575049
C6 C -0.027401 0.321932 0.666212
C7 C 0.076239 0.162077 0.340405
C8 C 0.096624 0.106082 0.294401
C9 C 0.103326 0.207094 0.257046
C10 C 0.145629 0.097792 0.170817
C11 C 0.151413 0.197367 0.136056
C12 C 0.174354 0.142588 0.091571
C13 C 0.063923 0.056953 0.373273
C14 C -0.049060 0.376362 0.736229
C15 C -0.101792 0.417805 0.673897
C16 C -0.119823 0.475813 0.729304
C17 C -0.162120 0.483229 0.853918
C18 C -0.098075 0.523915 0.655997
C19 C -0.181271 0.536928 0.904357
C20 C -0.116932 0.577717 0.705399
C21 C -0.158472 0.584628 0.829916
N1 N 0.028338 0.171086 0.460799
O1 O 0.021488 0.058080 0.482204
O2 O 0.083248 0.007073 0.314660
Cl1 Cl -0.233957 0.543160 1.060412
Cl2 Cl -0.180815 0.652476 0.889347
H1 H -0.129480 0.194958 0.632790
H2 H 0.150753 0.260637 0.438916
H3 H -0.163250 0.281954 0.757796
H4 H 0.114462 0.348366 0.559117
H5 H 0.003611 0.135167 0.508568
H6 H 0.084109 0.249979 0.288495
H7 H 0.160405 0.054643 0.138439
H8 H 0.170856 0.233303 0.074610
H9 H 0.212730 0.135289 -0.003570
H10 H 0.058137 -0.021387 0.376455
H11 H -0.093740 0.367949 0.829775
H12 H 0.018692 0.395842 0.743177
H13 H -0.059917 0.421514 0.577604
H14 H -0.171656 0.398596 0.673454
H15 H -0.181376 0.446937 0.914365
H16 H -0.065508 0.519176 0.558354
H17 H -0.099520 0.615054 0.648033
