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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/20/00/51/20005141.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_20005141
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                67.4399
_cell_angle_beta                 88.1433
_cell_angle_gamma                72.1155
_cell_formula_units_Z            2
_cell_length_a                   19.3439
_cell_length_b                   6.4856
_cell_length_c                   8.5907
_cell_volume                     942.709
_cod_data_source_file            XXIII-1_Mohamed.cif
_cod_data_source_block           XXIII_Conf1_RANK-73_Mohamed_394.res
_tcod_database_code              20005141
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 0.434551 0.803679 0.271129
C2 C 0.417413 1.04877 0.212272
C3 C 0.474651 1.14399 0.175209
C4 C 0.547003 0.999982 0.195983
C5 C 0.563255 0.755348 0.255064
C6 C 0.506486 0.658516 0.29236
C7 C 0.339518 1.20636 0.19419
C8 C 0.31627 1.23815 0.360275
C9 C 0.149481 1.78485 0.27132
C10 C 0.0915353 1.69135 0.296804
C11 C 0.107994 1.44688 0.348027
C12 C 0.180195 1.30331 0.368481
C13 C 0.238311 1.39522 0.3421
C14 C 0.221375 1.63865 0.294542
C15 C -0.112435 1.98493 0.248089
C16 C -0.178293 1.97534 0.19057
C17 C -0.17907 1.82712 0.110373
C18 C -0.112337 1.68623 0.0843818
C19 C -0.0465154 1.69051 0.139754
C20 C -0.0443338 1.837 0.224925
C21 C -0.114499 2.14933 0.328819
H1 H 0.391138 0.724901 0.30016
H2 H 0.463421 1.33317 0.128652
H3 H 0.51937 0.468997 0.337421
H4 H 0.302349 1.13312 0.155308
H5 H 0.332374 1.38013 0.093637
H6 H 0.323546 1.06405 0.460761
H7 H 0.353522 1.31112 0.399195
H8 H 0.137522 1.97346 0.232876
H9 H 0.0645785 1.3687 0.375822
H10 H 0.191545 1.11437 0.409094
H11 H 0.265179 1.71573 0.274692
H12 H 0.0139012 1.97953 0.319045
H13 H -0.22906 2.08875 0.210088
H14 H -0.230344 1.82212 0.0670537
H15 H -0.11169 1.57244 0.0184125
H16 H 0.00422064 1.58405 0.114554
H17 H -0.176063 2.36865 0.404285
N1 N 0.0203034 1.84589 0.279766
O1 O -0.0614534 2.18692 0.373643
O2 O -0.182642 2.26606 0.352204
CL1 Cl 0.615666 1.13196 0.14614
CL2 Cl 0.652894 0.567214 0.28277
