#------------------------------------------------------------------------------
#$Date: 2023-12-18 14:27:55 +0200 (Mon, 18 Dec 2023) $
#$Revision: 2008 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/55/20005558.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_20005558
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           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 66.8713
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   12.6145
_cell_length_b                   18.3075
_cell_length_c                   8.7955
_cell_volume                     1867.972
_cod_data_source_file            XXIII-1Adjiman_Pantelides.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      ' P21/c '
_tcod_database_code              20005558
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 X,Y,Z
2 -X+1/2,Y+1/2,-Z+1/2
3 -X,-Y,-Z
4 X+1/2,-Y+1/2,Z+1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.429072 0.576671 0.730709
C2 C 0.431632 0.578185 0.888865
C3 C 0.534115 0.579055 0.593660
C4 C 0.534944 0.582148 0.908624
C5 C 0.637231 0.583232 0.615829
C6 C 0.640191 0.584981 0.772184
C7 C 0.284665 0.582260 0.597255
C8 C 0.172121 0.559320 0.616029
C9 C 0.351224 0.619943 0.451166
C10 C 0.135019 0.570636 0.486982
C11 C 0.311554 0.630657 0.327117
C12 C 0.203645 0.605166 0.342193
C13 C 0.093838 0.523924 0.768310
C14 C 0.751314 0.594081 0.795151
C15 C 0.762755 0.672401 0.849542
C16 C 0.867953 0.684823 0.885956
C17 C 0.863670 0.677185 1.045751
C18 C 0.972620 0.704368 0.760033
C19 C 0.961379 0.687996 1.079589
C20 C 1.070457 0.715377 0.792467
C21 C 1.065508 0.707282 0.952432
N1 N 0.320105 0.572730 0.724931
O1 O 0.111960 0.513781 0.893457
O2 O -0.007182 0.503147 0.763655
Cl1 Cl 0.950542 0.677422 1.281517
Cl2 Cl 1.189419 0.721918 0.989228
H1 H 0.350492 0.576468 0.996708
H2 H 0.536966 0.573973 0.469324
H3 H 0.534189 0.583006 1.032990
H4 H 0.718029 0.584519 0.507148
H5 H 0.256912 0.552134 0.828669
H6 H 0.432828 0.643729 0.438784
H7 H 0.049475 0.551770 0.504139
H8 H 0.365594 0.660457 0.216846
H9 H 0.173352 0.613410 0.243723
H10 H -0.050517 0.481677 0.870955
H11 H 0.755411 0.555861 0.889245
H12 H 0.825147 0.581474 0.679800
H13 H 0.762908 0.710123 0.752212
H14 H 0.685046 0.685469 0.959419
H15 H 0.783210 0.662502 1.146961
H16 H 0.977293 0.711183 0.634542
H17 H 1.151890 0.730731 0.694582
