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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/20/00/55/20005567.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_20005567
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                115.9028
_cell_angle_beta                 125.7161
_cell_angle_gamma                63.0534
_cell_formula_units_Z            2
_cell_length_a                   8.0116
_cell_length_b                   12.9967
_cell_length_c                   12.4603
_cell_volume                     912.035
_cod_data_source_file            XXIII-1Adjiman_Pantelides.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      ' P-1 '
_tcod_database_code              20005567
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 0.159913 0.469446 0.244414
C2 C 0.208443 0.473291 0.373320
C3 C 0.019747 0.403773 0.130086
C4 C 0.115387 0.414517 0.386265
C5 C -0.069657 0.344468 0.144826
C6 C -0.022523 0.347714 0.273205
C7 C 0.294293 0.632962 0.293404
C8 C 0.419189 0.666987 0.274305
C9 C 0.209548 0.716102 0.380693
C10 C 0.459542 0.778832 0.345291
C11 C 0.250387 0.825973 0.447800
C12 C 0.377060 0.858537 0.431690
C13 C 0.509303 0.585621 0.183112
C14 C -0.132560 0.288988 0.285697
C15 C -0.060563 0.153254 0.252310
C16 C -0.216877 0.096546 0.221346
C17 C -0.184053 -0.026270 0.172538
C18 C -0.397702 0.163160 0.238093
C19 C -0.325357 -0.081569 0.141179
C20 C -0.540035 0.108597 0.207037
C21 C -0.505708 -0.013745 0.158190
N1 N 0.253420 0.523832 0.224813
O1 O 0.460268 0.494911 0.099998
O2 O 0.649794 0.622357 0.191469
Cl1 Cl -0.273546 -0.235004 0.080552
Cl2 Cl -0.687643 -0.078757 0.119869
H1 H 0.321495 0.521101 0.463612
H2 H -0.020433 0.401469 0.029337
H3 H 0.153748 0.419262 0.487554
H4 H -0.180710 0.295074 0.054334
H5 H 0.292761 0.479845 0.148787
H6 H 0.107045 0.693691 0.392627
H7 H 0.557206 0.801994 0.329881
H8 H 0.180531 0.888148 0.513515
H9 H 0.409015 0.944975 0.485279
H10 H 0.690456 0.563635 0.123455
H11 H -0.115833 0.323532 0.388347
H12 H -0.304349 0.317088 0.215669
H13 H -0.034643 0.120231 0.164004
H14 H 0.096647 0.122689 0.336224
H15 H -0.045080 -0.081078 0.157858
H16 H -0.429756 0.258909 0.277066
H17 H -0.680324 0.160849 0.220427
