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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/20/00/55/20005545.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_20005545
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                110.7319
_cell_angle_beta                 79.6343
_cell_angle_gamma                69.9183
_cell_formula_units_Z            2
_cell_length_a                   7.1348
_cell_length_b                   7.4294
_cell_length_c                   20.9197
_cell_volume                     914.874
_cod_data_source_file            XXIII-1Adjiman_Pantelides.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      ' P-1 '
_tcod_database_code              20005545
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 0.906988 0.432531 0.685276
C2 C 1.026927 0.386497 0.728388
C3 C 0.742147 0.371679 0.683899
C4 C 0.983496 0.283923 0.768880
C5 C 0.699910 0.269943 0.725097
C6 C 0.818190 0.224038 0.768429
C7 C 0.848861 0.662866 0.620108
C8 C 0.951158 0.724034 0.572158
C9 C 0.625173 0.755990 0.644990
C10 C 0.828698 0.864988 0.549216
C11 C 0.509729 0.895176 0.621570
C12 C 0.609960 0.949702 0.572709
C13 C 1.182592 0.642998 0.546568
C14 C 0.763637 0.114391 0.812141
C15 C 0.951902 -0.046334 0.819321
C16 C 1.029301 0.048517 0.879429
C17 C 0.889151 0.183126 0.950668
C18 C 1.244798 -0.004269 0.865869
C19 C 0.960930 0.264705 1.006741
C20 C 1.318079 0.076527 0.921445
C21 C 1.176768 0.211716 0.992234
N1 N 0.967366 0.527869 0.643618
O1 O 1.307626 0.528525 0.564824
O2 O 1.255365 0.704729 0.498062
Cl1 Cl 0.777928 0.431448 1.094324
Cl2 Cl 1.272877 0.311091 1.060637
H1 H 1.155391 0.433441 0.729995
H2 H 0.653072 0.394794 0.648156
H3 H 1.080013 0.251135 0.801899
H4 H 0.572616 0.221321 0.722427
H5 H 1.123994 0.494155 0.628077
H6 H 0.542450 0.722993 0.684997
H7 H 0.910954 0.907733 0.512350
H8 H 0.337165 0.964563 0.642496
H9 H 0.517976 1.058622 0.554355
H10 H 1.408182 0.641297 0.486033
H11 H 0.650922 0.236346 0.866882
H12 H 0.675906 0.030891 0.787120
H13 H 0.903962 -0.162249 0.829458
H14 H 1.084379 -0.139487 0.767245
H15 H 0.720253 0.226052 0.963839
H16 H 1.357032 -0.109663 0.810632
H17 H 1.485792 0.035935 0.910599
