#------------------------------------------------------------------------------
#$Date: 2023-12-18 14:27:55 +0200 (Mon, 18 Dec 2023) $
#$Revision: 2008 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/55/20005516.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_20005516
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           '-A 2ya'
_space_group_name_H-M_alt        'A 1 2/a 1'
_symmetry_space_group_name_H-M   'A 1 2/a 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 88.4484
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   51.9243
_cell_length_b                   4.0662
_cell_length_c                   17.388
_cell_volume                     3669.862
_cod_data_source_file            XXIII-1Adjiman_Pantelides.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      ' C2/c '
_tcod_database_code              20005516
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 X,Y,Z
2 -X+1/2,Y,-Z
3 X,Y+1/2,Z+1/2
4 -X+1/2,Y+1/2,-Z+1/2
5 -X,-Y,-Z
6 X+1/2,-Y,Z
7 -X,-Y+1/2,-Z+1/2
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 0.412864 0.855496 0.028563
C2 C 0.387773 0.898164 0.002884
C3 C 0.416360 0.701335 0.099050
C4 C 0.366990 0.781585 0.046401
C5 C 0.395313 0.589272 0.142795
C6 C 0.370303 0.624616 0.117036
C7 C 0.441494 0.903511 -0.087612
C8 C 0.465083 1.023378 -0.120540
C9 C 0.426130 0.701862 -0.133626
C10 C 0.471773 0.946867 -0.197230
C11 C 0.433350 0.630973 -0.208802
C12 C 0.456152 0.755250 -0.241905
C13 C 0.482896 1.215108 -0.074587
C14 C 0.346697 0.500625 0.160038
C15 C 0.350417 0.369932 0.240726
C16 C 0.326160 0.239250 0.279542
C17 C 0.327619 0.100606 0.352666
C18 C 0.302262 0.242807 0.244757
C19 C 0.306031 -0.027970 0.390626
C20 C 0.280537 0.114422 0.282317
C21 C 0.282208 -0.021522 0.355271
N1 N 0.434383 0.978969 -0.013119
O1 O 0.479537 1.297376 -0.007398
O2 O 0.504569 1.305373 -0.113370
Cl1 Cl 0.309312 -0.195690 0.481718
Cl2 Cl 0.254644 -0.179708 0.400400
H1 H 0.384780 1.027876 -0.050851
H2 H 0.435831 0.668374 0.119365
H3 H 0.347540 0.816236 0.025776
H4 H 0.398715 0.470568 0.197676
H5 H 0.448392 1.092673 0.016930
H6 H 0.408536 0.597546 -0.108865
H7 H 0.489864 1.042064 -0.220783
H8 H 0.420989 0.473310 -0.242372
H9 H 0.461613 0.699658 -0.301212
H10 H 0.514391 1.430150 -0.076841
H11 H 0.332191 0.698136 0.162160
H12 H 0.337983 0.305084 0.125399
H13 H 0.364792 0.170942 0.238986
H14 H 0.358775 0.562878 0.276787
H15 H 0.346008 0.092168 0.381271
H16 H 0.300207 0.346886 0.187744
H17 H 0.261948 0.118111 0.255115
