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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/20/00/55/20005547.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_20005547
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           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 104.8344
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   25.9758
_cell_length_b                   8.3735
_cell_length_c                   17.7682
_cell_volume                     3735.920
_cod_data_source_file            XXIII-1Adjiman_Pantelides.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      ' C2/c '
_tcod_database_code              20005547
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 X,Y,Z
2 -X,Y,-Z+1/2
3 -X,-Y,-Z
4 X,-Y,Z+1/2
5 X+1/2,Y+1/2,Z
6 -X+1/2,Y+1/2,-Z+1/2
7 -X+1/2,-Y+1/2,-Z
8 X+1/2,-Y+1/2,Z+1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.215837 0.947923 0.860463
C2 C 0.237974 1.092438 0.892635
C3 C 0.242745 0.858626 0.816018
C4 C 0.286401 1.143093 0.881769
C5 C 0.290771 0.912121 0.804673
C6 C 0.313934 1.054262 0.838085
C7 C 0.147681 0.906439 0.933943
C8 C 0.092209 0.900669 0.928762
C9 C 0.182890 0.925078 1.008125
C10 C 0.074422 0.915366 0.996722
C11 C 0.164106 0.939404 1.073766
C12 C 0.109540 0.935502 1.068820
C13 C 0.053566 0.876506 0.853621
C14 C 0.368808 1.101828 0.833957
C15 C 0.413222 1.010294 0.893062
C16 C 0.415573 1.054312 0.975926
C17 C 0.375230 1.010581 1.010778
C18 C 0.456486 1.151946 1.017902
C19 C 0.375419 1.064492 1.084790
C20 C 0.457348 1.204422 1.092297
C21 C 0.416612 1.161970 1.126099
N1 N 0.166656 0.891818 0.868842
O1 O 0.063932 0.847988 0.791632
O2 O 0.002491 0.886237 0.857195
Cl1 Cl 0.323005 1.009780 1.123856
Cl2 Cl 0.418358 1.231291 1.218900
H1 H 0.217130 1.164624 0.926313
H2 H 0.225540 0.746160 0.790854
H3 H 0.303620 1.254707 0.908297
H4 H 0.311371 0.840029 0.770376
H5 H 0.138847 0.858873 0.819818
H6 H 0.225542 0.925954 1.013560
H7 H 0.031838 0.910328 0.991222
H8 H 0.192635 0.952682 1.130147
H9 H 0.095022 0.946836 1.120710
H10 H -0.018538 0.866298 0.804585
H11 H 0.374091 1.080850 0.775362
H12 H 0.374769 1.230472 0.845093
H13 H 0.406316 0.881473 0.883470
H14 H 0.451721 1.036539 0.881012
H15 H 0.343092 0.932274 0.980795
H16 H 0.488245 1.188087 0.991723
H17 H 0.489392 1.279861 1.124871
