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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/20/00/55/20005526.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_20005526
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                79.2529
_cell_angle_beta                 100.0032
_cell_angle_gamma                123.9073
_cell_formula_units_Z            2
_cell_length_a                   11.8732
_cell_length_b                   8.0337
_cell_length_c                   12.0069
_cell_volume                     930.433
_cod_data_source_file            XXIII-1Adjiman_Pantelides.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      ' P-1 '
_tcod_database_code              20005526
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 0.059428 0.988937 0.205644
C2 C 0.090887 1.111728 0.289393
C3 C -0.075504 0.828435 0.187334
C4 C -0.009316 1.073325 0.353498
C5 C -0.174264 0.790589 0.253134
C6 C -0.143801 0.911826 0.337492
C7 C 0.185263 0.912707 0.098247
C8 C 0.290108 0.993053 0.024243
C9 C 0.110396 0.702647 0.129467
C10 C 0.311321 0.862096 -0.018170
C11 C 0.134508 0.578412 0.086531
C12 C 0.234227 0.656174 0.011020
C13 C 0.378289 1.211029 -0.006261
C14 C -0.250509 0.863584 0.411733
C15 C -0.386089 0.813220 0.346832
C16 C -0.496407 0.767182 0.416166
C17 C -0.476049 0.782088 0.532402
C18 C -0.626049 0.703774 0.361719
C19 C -0.581827 0.736074 0.593019
C20 C -0.731600 0.658057 0.421183
C21 C -0.710268 0.673691 0.537605
N1 N 0.163471 1.038798 0.140581
O1 O 0.375094 1.342054 0.028398
O2 O 0.471570 1.262888 -0.077487
Cl1 Cl -0.549486 0.758069 0.738124
Cl2 Cl -0.844834 0.614381 0.610156
H1 H 0.195494 1.237338 0.304236
H2 H -0.103719 0.735578 0.119688
H3 H 0.017884 1.171068 0.418460
H4 H -0.277991 0.663068 0.237405
H5 H 0.234985 1.188131 0.122681
H6 H 0.034880 0.638594 0.190441
H7 H 0.391489 0.927415 -0.074838
H8 H 0.074914 0.417127 0.113326
H9 H 0.252071 0.557317 -0.022843
H10 H 0.523235 1.408959 -0.089494
H11 H -0.268229 0.734705 0.475173
H12 H -0.211039 0.990742 0.461034
H13 H -0.368561 0.937264 0.279833
H14 H -0.427185 0.680978 0.301404
H15 H -0.377439 0.829693 0.578817
H16 H -0.644003 0.690565 0.270778
H17 H -0.832148 0.609064 0.378606
