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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/20/00/55/20005509.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_20005509
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                65.6114
_cell_angle_beta                 78.5012
_cell_angle_gamma                97.5056
_cell_formula_units_Z            2
_cell_length_a                   7.8928
_cell_length_b                   13.7478
_cell_length_c                   9.72
_cell_volume                     914.124
_cod_data_source_file            XXIII-1Adjiman_Pantelides.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      ' P-1 '
_tcod_database_code              20005509
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 0.333026 0.807942 0.758515
C2 C 0.294621 0.835643 0.614102
C3 C 0.220325 0.716527 0.892026
C4 C 0.148106 0.774345 0.604016
C5 C 0.073149 0.656271 0.880030
C6 C 0.031900 0.684947 0.737591
C7 C 0.539791 0.875491 0.882192
C8 C 0.723543 0.907437 0.868732
C9 C 0.415675 0.852933 1.023855
C10 C 0.774753 0.911213 0.996994
C11 C 0.470497 0.857586 1.147822
C12 C 0.650973 0.885615 1.136493
C13 C 0.860470 0.938142 0.721911
C14 C -0.124225 0.615429 0.727876
C15 C -0.287851 0.663541 0.710934
C16 C -0.440284 0.584147 0.713127
C17 C -0.521868 0.614494 0.592284
C18 C -0.501857 0.477037 0.835481
C19 C -0.661749 0.541263 0.592740
C20 C -0.641199 0.403486 0.837224
C21 C -0.722161 0.434919 0.715867
N1 N 0.485866 0.873134 0.757190
O1 O 0.834306 0.945980 0.598384
O2 O 1.027922 0.959884 0.731252
Cl1 Cl -0.756581 0.585172 0.437477
Cl2 Cl -0.896096 0.340457 0.721610
H1 H 0.382625 0.906090 0.509338
H2 H 0.250935 0.689454 1.004191
H3 H 0.122427 0.796616 0.490002
H4 H -0.011665 0.584424 0.984983
H5 H 0.587385 0.904989 0.656132
H6 H 0.274692 0.835065 1.033014
H7 H 0.915842 0.935442 0.983841
H8 H 0.370393 0.840282 1.254957
H9 H 0.693276 0.888899 1.234490
H10 H 1.104030 0.979867 0.627565
H11 H -0.082719 0.596318 0.628705
H12 H -0.164295 0.535901 0.833865
H13 H -0.328991 0.685158 0.807630
H14 H -0.252720 0.740555 0.601375
H15 H -0.476878 0.696954 0.494648
H16 H -0.441765 0.450775 0.932342
H17 H -0.689383 0.320453 0.932804
