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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/20/00/55/20005563.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_20005563
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           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 105.3317
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   4.351
_cell_length_b                   17.7236
_cell_length_c                   25.2094
_cell_volume                     1874.847
_cod_data_source_file            XXIII-1Adjiman_Pantelides.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      ' P21/c '
_tcod_database_code              20005563
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 X,Y,Z
2 -X,Y+1/2,-Z+1/2
3 -X,-Y,-Z
4 X,-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 0.021345 0.814782 0.889830
C2 C 0.213584 0.783322 0.938054
C3 C -0.011756 0.776429 0.840171
C4 C 0.371909 0.715743 0.936401
C5 C 0.152604 0.709637 0.838967
C6 C 0.346282 0.677894 0.886899
C7 C -0.140191 0.947879 0.865244
C8 C -0.263856 1.015604 0.881999
C9 C -0.005143 0.952194 0.820366
C10 C -0.261212 1.082383 0.852170
C11 C -0.005208 1.018951 0.792138
C12 C -0.137277 1.084774 0.807182
C13 C -0.381781 1.017531 0.931294
C14 C 0.520684 0.605235 0.885343
C15 C 0.314855 0.534637 0.884439
C16 C 0.507026 0.463556 0.888511
C17 C 0.541588 0.425822 0.842046
C18 C 0.668368 0.435682 0.940213
C19 C 0.730164 0.361502 0.846721
C20 C 0.856864 0.371665 0.945325
C21 C 0.888756 0.334070 0.898603
N1 N -0.146806 0.881620 0.893272
O1 O -0.405255 0.963682 0.960310
O2 O -0.463710 1.087044 0.944279
Cl1 Cl 0.762136 0.316696 0.787095
Cl2 Cl 1.124990 0.253711 0.906357
H1 H 0.239915 0.812941 0.976822
H2 H -0.171858 0.798496 0.802715
H3 H 0.522577 0.692205 0.974357
H4 H 0.126914 0.680723 0.799857
H5 H -0.219499 0.888630 0.928167
H6 H 0.104988 0.902390 0.808345
H7 H -0.358657 1.133027 0.865740
H8 H 0.101485 1.019801 0.757675
H9 H -0.138859 1.136915 0.784495
H10 H -0.536278 1.080369 0.977148
H11 H 0.615808 0.603998 0.849032
H12 H 0.727615 0.601972 0.921455
H13 H 0.206519 0.537574 0.919139
H14 H 0.117706 0.534739 0.846742
H15 H 0.419687 0.446113 0.801131
H16 H 0.644302 0.464594 0.977028
H17 H 0.981138 0.349762 0.985534
