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#$Date: 2023-12-18 11:36:10 +0200 (Mon, 18 Dec 2023) $
#$Revision: 2000 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/51/20005102.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_20005102
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           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                115.606
_cell_angle_beta                 101.948
_cell_angle_gamma                99.3593
_cell_formula_units_Z            2
_cell_length_a                   7.1478
_cell_length_b                   18.7578
_cell_length_c                   8.5051
_cell_volume                     964.118
_cod_data_source_file            XXIII-1_Mohamed.cif
_cod_data_source_block           XXIII_Conf1_RANK-34_Mohamed_94.res
_cod_original_cell_volume        964.122
_tcod_database_code              20005102
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C -0.0368775 0.518578 0.218625
C2 C -0.186643 0.545462 0.291337
C3 C -0.299334 0.496125 0.343054
C4 C -0.264504 0.42204 0.323172
C5 C -0.114412 0.395971 0.250143
C6 C -0.00096365 0.444828 0.198166
C7 C -0.230199 0.624266 0.308326
C8 C -0.380558 0.61107 0.131142
C9 C -0.617058 0.788375 0.231522
C10 C -0.494972 0.840879 0.192059
C11 C -0.338346 0.816286 0.127375
C12 C -0.303447 0.742431 0.107841
C13 C -0.423495 0.689969 0.148201
C14 C -0.581951 0.714237 0.208888
C15 C -0.501169 1.0488 0.231837
C16 C -0.372863 1.12604 0.2835
C17 C -0.168656 1.14563 0.360593
C18 C -0.089541 1.0871 0.389623
C19 C -0.211151 1.01042 0.339961
C20 C -0.41968 0.988387 0.257699
C21 C -0.71738 1.0317 0.15465
H1 H 0.0536478 0.555868 0.178088
H2 H -0.416031 0.515153 0.400617
H3 H 0.115607 0.424483 0.142367
H4 H -0.0913745 0.66997 0.34078
H5 H -0.289826 0.65106 0.422779
H6 H -0.320712 0.584166 0.0167604
H7 H -0.519264 0.565281 0.0986589
H8 H -0.739642 0.806378 0.280396
H9 H -0.247253 0.853847 0.088175
H10 H -0.181867 0.724552 0.056588
H11 H -0.679454 0.674599 0.239669
H12 H -0.691319 0.909352 0.173175
H13 H -0.438425 1.17054 0.262003
H14 H -0.072247 1.20543 0.399388
H15 H 0.0698141 1.10188 0.453638
H16 H -0.146799 0.967082 0.367826
H17 H -0.915752 1.07366 0.0779999
N1 N -0.543709 0.912933 0.208667
O1 O -0.846153 0.969498 0.116172
O2 O -0.771074 1.09244 0.126929
CL1 Cl -0.410836 0.363822 0.391843
CL2 Cl -0.0642783 0.303877 0.22294
