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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/20/00/55/20005533.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_20005533
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                113.6649
_cell_angle_beta                 101.7929
_cell_angle_gamma                78.5794
_cell_formula_units_Z            2
_cell_length_a                   13.4042
_cell_length_b                   7.6309
_cell_length_c                   10.2799
_cell_volume                     934.821
_cod_data_source_file            XXIII-1Adjiman_Pantelides.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      ' P-1 '
_tcod_database_code              20005533
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 0.808989 0.012860 0.911657
C2 C 0.734187 -0.106761 0.884481
C3 C 0.815555 0.171758 1.041803
C4 C 0.668598 -0.068666 0.983451
C5 C 0.749043 0.207626 1.139458
C6 C 0.674065 0.089502 1.113331
C7 C 0.933980 0.069757 0.784613
C8 C 1.009690 -0.023454 0.690733
C9 C 0.920049 0.273005 0.843179
C10 C 1.071051 0.087391 0.667370
C11 C 0.981330 0.377724 0.817106
C12 C 1.058735 0.286208 0.730552
C13 C 1.024480 -0.233863 0.617452
C14 C 0.601317 0.135909 1.219642
C15 C 0.655518 0.138788 1.365925
C16 C 0.588917 0.195969 1.481688
C17 C 0.482263 0.230170 1.456972
C18 C 0.636067 0.217746 1.620901
C19 C 0.423781 0.283774 1.567760
C20 C 0.578630 0.270836 1.731534
C21 C 0.471792 0.304525 1.705762
N1 N 0.872068 -0.036957 0.806046
O1 O 0.973644 -0.346970 0.622534
O2 O 1.099656 -0.299481 0.533945
Cl1 Cl 0.290773 0.323782 1.529490
Cl2 Cl 0.401713 0.371848 1.846881
H1 H 0.727425 -0.230007 0.783251
H2 H 0.875153 0.263626 1.070222
H3 H 0.610970 -0.164252 0.958747
H4 H 0.755898 0.333094 1.239483
H5 H 0.882787 -0.179888 0.743110
H6 H 0.857505 0.348497 0.905272
H7 H 1.128983 0.012282 0.596754
H8 H 0.967515 0.534496 0.863911
H9 H 1.107099 0.369309 0.711179
H10 H 1.099893 -0.438120 0.490365
H11 H 0.555815 0.277689 1.233381
H12 H 0.545752 0.030970 1.176196
H13 H 0.698357 -0.004837 1.352576
H14 H 0.714499 0.236985 1.405418
H15 H 0.441989 0.215737 1.350785
H16 H 0.719547 0.192163 1.642378
H17 H 0.615488 0.287542 1.839545
