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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/20/00/55/20005521.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_20005521
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                63.4939
_cell_angle_beta                 119.4602
_cell_angle_gamma                101.4567
_cell_formula_units_Z            2
_cell_length_a                   12.217
_cell_length_b                   7.3022
_cell_length_c                   13.3676
_cell_volume                     928.862
_cod_data_source_file            XXIII-1Adjiman_Pantelides.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      ' P-1 '
_tcod_database_code              20005521
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 0.290670 0.602133 0.019318
C2 C 0.175480 0.615841 0.014550
C3 C 0.298091 0.685028 -0.093878
C4 C 0.071729 0.711673 -0.099646
C5 C 0.193731 0.782828 -0.207289
C6 C 0.079009 0.799654 -0.212705
C7 C 0.516386 0.544701 0.184056
C8 C 0.601686 0.424414 0.310960
C9 C 0.564345 0.715897 0.114264
C10 C 0.729296 0.472728 0.359405
C11 C 0.690329 0.760832 0.165618
C12 C 0.774812 0.638882 0.288439
C13 C 0.559113 0.245876 0.391067
C14 C -0.036838 0.890003 -0.335671
C15 C -0.089373 0.751506 -0.408111
C16 C -0.126271 0.543807 -0.337702
C17 C -0.251761 0.500540 -0.366053
C18 C -0.035573 0.388854 -0.241594
C19 C -0.286944 0.309699 -0.300546
C20 C -0.069709 0.198438 -0.175743
C21 C -0.195490 0.157446 -0.204517
N1 N 0.391143 0.498247 0.136857
O1 O 0.449914 0.201172 0.368215
O2 O 0.653623 0.126176 0.498697
Cl1 Cl -0.445656 0.266663 -0.341525
Cl2 Cl -0.234747 -0.083114 -0.120060
H1 H 0.168381 0.550754 0.101911
H2 H 0.384335 0.666780 -0.093625
H3 H -0.017603 0.718002 -0.101450
H4 H 0.201485 0.845635 -0.294396
H5 H 0.367708 0.390863 0.203962
H6 H 0.500726 0.817873 0.019996
H7 H 0.792195 0.376274 0.455867
H8 H 0.723178 0.895532 0.108646
H9 H 0.873792 0.674732 0.327814
H10 H 0.613069 0.017764 0.543141
H11 H -0.109955 0.917135 -0.318260
H12 H -0.017323 1.039445 -0.396771
H13 H -0.170704 0.829777 -0.498704
H14 H -0.017560 0.732041 -0.429734
H15 H -0.324953 0.616870 -0.440846
H16 H 0.063341 0.417480 -0.217588
H17 H 0.000860 0.078451 -0.101023
