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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/20/00/55/20005564.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_20005564
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                63.7167
_cell_angle_beta                 65.8846
_cell_angle_gamma                98.8529
_cell_formula_units_Z            2
_cell_length_a                   8.8776
_cell_length_b                   8.9941
_cell_length_c                   15.2878
_cell_volume                     911.517
_cod_data_source_file            XXIII-1Adjiman_Pantelides.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      ' P-1 '
_tcod_database_code              20005564
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 0.372575 0.203909 0.303529
C2 C 0.277324 0.235029 0.387683
C3 C 0.558660 0.308389 0.226236
C4 C 0.365749 0.368408 0.393465
C5 C 0.644785 0.444031 0.231413
C6 C 0.550670 0.477153 0.314670
C7 C 0.296143 0.061263 0.211622
C8 C 0.216642 -0.102860 0.224394
C9 C 0.389415 0.223734 0.100585
C10 C 0.235688 -0.098114 0.127280
C11 C 0.406025 0.223228 0.006946
C12 C 0.330617 0.061971 0.018849
C13 C 0.109120 -0.275128 0.338352
C14 C 0.650392 0.623471 0.318118
C15 C 0.569026 0.763189 0.316200
C16 C 0.706021 0.936328 0.277030
C17 C 0.697252 0.986419 0.352333
C18 C 0.848632 1.051595 0.161016
C19 C 0.827550 1.146446 0.313956
C20 C 0.978623 1.211356 0.121860
C21 C 0.969183 1.259852 0.198169
N1 N 0.280320 0.060395 0.304864
O1 O 0.081833 -0.297862 0.429423
O2 O 0.041413 -0.417919 0.336716
Cl1 Cl 0.808797 1.200341 0.412891
Cl2 Cl 1.134041 1.461035 0.146557
H1 H 0.132602 0.153033 0.448593
H2 H 0.635701 0.281725 0.162704
H3 H 0.288495 0.389160 0.460414
H4 H 0.789832 0.524668 0.170160
H5 H 0.195095 -0.060852 0.382492
H6 H 0.446575 0.351039 0.089664
H7 H 0.173046 -0.225163 0.139598
H8 H 0.478287 0.351696 -0.077279
H9 H 0.344768 0.062749 -0.055360
H10 H -0.023753 -0.521750 0.416264
H11 H 0.660351 0.563608 0.394750
H12 H 0.790406 0.695782 0.243301
H13 H 0.521714 0.792981 0.256623
H14 H 0.449507 0.706185 0.401793
H15 H 0.587754 0.900369 0.443076
H16 H 0.856928 1.015753 0.100327
H17 H 1.088856 1.301452 0.031596
