#------------------------------------------------------------------------------
#$Date: 2023-12-18 14:27:55 +0200 (Mon, 18 Dec 2023) $
#$Revision: 2008 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/55/20005552.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_20005552
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 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 78.6821
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   4.1428
_cell_length_b                   51.3111
_cell_length_c                   8.901
_cell_volume                     1855.305
_cod_data_source_file            XXIII-1Adjiman_Pantelides.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      ' P21/c '
_tcod_database_code              20005552
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 X,Y,Z
2 -X,Y+1/2,-Z+1/2
3 -X,-Y,-Z
4 X,-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 0.308114 0.913729 0.043596
C2 C 0.086397 0.917632 0.181043
C3 C 0.377666 0.888207 -0.008196
C4 C -0.067466 0.896560 0.264019
C5 C 0.219610 0.867400 0.074144
C6 C -0.006783 0.871135 0.211281
C7 C 0.475657 0.942033 -0.184268
C8 C 0.637752 0.965130 -0.247870
C9 C 0.317079 0.926690 -0.279241
C10 C 0.641939 0.971421 -0.401731
C11 C 0.326077 0.933484 -0.430055
C12 C 0.491307 0.955822 -0.493819
C13 C 0.787828 0.982943 -0.152993
C14 C -0.172111 0.847510 0.292425
C15 C -0.378296 0.851653 0.451413
C16 C -0.541792 0.827270 0.524958
C17 C -0.750795 0.829052 0.667934
C18 C -0.500117 0.802912 0.454120
C19 C -0.911243 0.807323 0.739617
C20 C -0.660063 0.781047 0.525001
C21 C -0.866154 0.783035 0.667768
N1 N 0.472131 0.935251 -0.034932
O1 O 0.801272 0.979825 -0.018122
O2 O 0.922648 1.004310 -0.228155
Cl1 Cl -1.166777 0.811024 0.917993
Cl2 Cl -1.062040 0.755289 0.752777
H1 H 0.033564 0.937438 0.222314
H2 H 0.559382 0.884926 -0.112547
H3 H -0.239422 0.900273 0.370972
H4 H 0.275138 0.847611 0.032462
H5 H 0.560796 0.949217 0.027367
H6 H 0.182720 0.909451 -0.231647
H7 H 0.767413 0.989160 -0.447065
H8 H 0.199777 0.921158 -0.499595
H9 H 0.498432 0.960955 -0.612777
H10 H 1.013575 1.014151 -0.153364
H11 H -0.328365 0.838604 0.219487
H12 H 0.017922 0.832767 0.298689
H13 H -0.225236 0.860284 0.526563
H14 H -0.570857 0.866224 0.446373
H15 H -0.790354 0.847802 0.725931
H16 H -0.341353 0.800600 0.342399
H17 H -0.626748 0.762099 0.469644
