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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/20/00/55/20005540.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_20005540
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           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 117.0309
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   24.1769
_cell_length_b                   17.8714
_cell_length_c                   9.7596
_cell_volume                     3756.234
_cod_data_source_file            XXIII-1Adjiman_Pantelides.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      ' C2/c '
_tcod_database_code              20005540
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 X,Y,Z
2 -X,Y,-Z+1/2
3 -X,-Y,-Z
4 X,-Y,Z+1/2
5 X+1/2,Y+1/2,Z
6 -X+1/2,Y+1/2,-Z+1/2
7 -X+1/2,-Y+1/2,-Z
8 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 0.262149 0.632353 0.458120
C2 C 0.220182 0.681469 0.348754
C3 C 0.249564 0.607844 0.577273
C4 C 0.166408 0.702689 0.356538
C5 C 0.196007 0.630105 0.584178
C6 C 0.152812 0.677417 0.472942
C7 C 0.332049 0.598221 0.341677
C8 C 0.394589 0.586106 0.370012
C9 C 0.285408 0.593404 0.188380
C10 C 0.407791 0.573019 0.246132
C11 C 0.300041 0.579915 0.069366
C12 C 0.361501 0.570351 0.096407
C13 C 0.445422 0.586687 0.526981
C14 C 0.094541 0.701307 0.480314
C15 C 0.055940 0.635270 0.487657
C16 C 0.001451 0.656167 0.515506
C17 C -0.032801 0.600442 0.542624
C18 C -0.016469 0.730377 0.516227
C19 C -0.083087 0.617477 0.569280
C20 C -0.066688 0.748059 0.542995
C21 C -0.100325 0.691998 0.569870
N1 N 0.318421 0.610607 0.461763
O1 O 0.440159 0.592251 0.645409
O2 O 0.502168 0.581049 0.533922
Cl1 Cl -0.123416 0.544807 0.601895
Cl2 Cl -0.162744 0.716105 0.603339
H1 H 0.230235 0.704427 0.259402
H2 H 0.282403 0.570491 0.664366
H3 H 0.134230 0.740818 0.269802
H4 H 0.187919 0.610374 0.679201
H5 H 0.355093 0.602791 0.567350
H6 H 0.237141 0.598429 0.164552
H7 H 0.455922 0.564513 0.271090
H8 H 0.262588 0.576083 -0.047286
H9 H 0.372618 0.560193 0.002008
H10 H 0.531002 0.581827 0.642575
H11 H 0.106182 0.737511 0.581019
H12 H 0.066485 0.735985 0.379316
H13 H 0.039565 0.602905 0.380357
H14 H 0.085776 0.596295 0.578391
H15 H -0.020229 0.541887 0.543267
H16 H 0.008624 0.775775 0.495393
H17 H -0.080299 0.805956 0.543507
