#------------------------------------------------------------------------------
#$Date: 2023-12-18 14:27:55 +0200 (Mon, 18 Dec 2023) $
#$Revision: 2008 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/55/20005541.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_20005541
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                 88.242
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   13.3732
_cell_length_b                   13.2142
_cell_length_c                   10.6848
_cell_volume                     1887.288
_cod_data_source_file            XXIII-1Adjiman_Pantelides.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      ' P21/c '
_tcod_database_code              20005541
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 0.643818 0.433862 0.184406
C2 C 0.566092 0.486627 0.245665
C3 C 0.619589 0.366998 0.088096
C4 C 0.467472 0.469538 0.213969
C5 C 0.521066 0.351521 0.057081
C6 C 0.442537 0.401839 0.120091
C7 C 0.790996 0.492872 0.304983
C8 C 0.890805 0.529886 0.292321
C9 C 0.743800 0.497652 0.424508
C10 C 0.936361 0.573455 0.395918
C11 C 0.790742 0.541271 0.524412
C12 C 0.887103 0.581227 0.510914
C13 C 0.948491 0.518983 0.174186
C14 C 0.336028 0.383760 0.085554
C15 C 0.301721 0.273490 0.101200
C16 C 0.194263 0.261622 0.067273
C17 C 0.118509 0.263038 0.159569
C18 C 0.167588 0.254943 -0.057750
C19 C 0.018423 0.256842 0.128500
C20 C 0.068090 0.248892 -0.089672
C21 C -0.007172 0.249700 0.003234
N1 N 0.745634 0.448929 0.205013
O1 O 0.917453 0.485894 0.075812
O2 O 1.044257 0.549337 0.180746
Cl1 Cl -0.072656 0.258163 0.248064
Cl2 Cl -0.131134 0.241523 -0.039689
H1 H 0.582313 0.543453 0.315520
H2 H 0.679671 0.326765 0.038291
H3 H 0.408091 0.511569 0.262933
H4 H 0.504667 0.299358 -0.018610
H5 H 0.791911 0.441758 0.128003
H6 H 0.670520 0.463608 0.438771
H7 H 1.012460 0.601149 0.383600
H8 H 0.751743 0.543176 0.615249
H9 H 0.923375 0.615917 0.589695
H10 H 1.073272 0.538760 0.097574
H11 H 0.285610 0.432554 0.141955
H12 H 0.325376 0.406094 -0.012463
H13 H 0.349308 0.224278 0.041644
H14 H 0.312408 0.249379 0.198220
H15 H 0.136851 0.268614 0.257864
H16 H 0.225855 0.254101 -0.131258
H17 H 0.047248 0.243364 -0.186926
