#------------------------------------------------------------------------------
#$Date: 2023-12-18 14:27:55 +0200 (Mon, 18 Dec 2023) $
#$Revision: 2008 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/55/20005528.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_20005528
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           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   11.5439
_cell_length_b                   33.3387
_cell_length_c                   4.7522
_cell_volume                     1828.925
_cod_data_source_file            XXIII-1Adjiman_Pantelides.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      ' P212121 '
_tcod_database_code              20005528
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 X,Y,Z
2 X+1/2,-Y+1/2,-Z
3 -X,Y+1/2,-Z+1/2
4 -X+1/2,-Y,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 0.472994 0.919640 0.467986
C2 C 0.370943 0.904796 0.587295
C3 C 0.578530 0.902553 0.546998
C4 C 0.375123 0.874100 0.783814
C5 C 0.581669 0.872293 0.747863
C6 C 0.480563 0.857666 0.870758
C7 C 0.516754 0.986922 0.267582
C8 C 0.478377 1.017939 0.083918
C9 C 0.605632 0.996248 0.459432
C10 C 0.533027 1.055544 0.090540
C11 C 0.656554 1.033723 0.462543
C12 C 0.621768 1.063780 0.276217
C13 C 0.382313 1.011298 -0.112137
C14 C 0.480879 0.823538 1.076976
C15 C 0.454385 0.783453 0.930539
C16 C 0.431947 0.750208 1.136180
C17 C 0.521312 0.726200 1.237541
C18 C 0.319996 0.743592 1.237371
C19 C 0.500088 0.696210 1.434377
C20 C 0.297887 0.713771 1.433408
C21 C 0.387748 0.689846 1.533041
N1 N 0.465549 0.949649 0.260312
O1 O 0.322281 0.981156 -0.127897
O2 O 0.361552 1.042601 -0.283939
Cl1 Cl 0.615351 0.667171 1.552009
Cl2 Cl 0.357148 0.652565 1.777285
H1 H 0.288407 0.917883 0.525380
H2 H 0.657939 0.912455 0.445467
H3 H 0.294798 0.862928 0.875691
H4 H 0.664766 0.859373 0.808175
H5 H 0.393188 0.948965 0.137851
H6 H 0.633134 0.973748 0.610237
H7 H 0.502723 1.078480 -0.054036
H8 H 0.724789 1.039720 0.614767
H9 H 0.662799 1.093086 0.278735
H10 H 0.296223 1.034488 -0.398596
H11 H 0.564459 0.821397 1.186664
H12 H 0.414852 0.828741 1.239805
H13 H 0.377813 0.787501 0.796080
H14 H 0.526483 0.775827 0.789389
H15 H 0.609569 0.730537 1.162757
H16 H 0.249003 0.762097 1.160242
H17 H 0.210700 0.708504 1.511275
