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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/20/00/51/20005103.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_20005103
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                120.374
_cell_angle_beta                 101.945
_cell_angle_gamma                77.5176
_cell_formula_units_Z            2
_cell_length_a                   7.1484
_cell_length_b                   18.956
_cell_length_c                   8.504
_cell_volume                     964.121
_cod_data_source_file            XXIII-1_Mohamed.cif
_cod_data_source_block           XXIII_Conf1_RANK-35_Mohamed_523.res
_cod_original_cell_volume        964.126
_tcod_database_code              20005103
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 0.444514 0.518585 0.218635
C2 C 0.26787 0.545467 0.291342
C3 C 0.204541 0.496123 0.343059
C4 C 0.313457 0.422045 0.323182
C5 C 0.489598 0.39598 0.250139
C6 C 0.554183 0.444844 0.198151
C7 C 0.145507 0.624274 0.308335
C8 C 0.00836618 0.611075 0.131147
C9 C -0.405437 0.788367 0.231542
C10 C -0.335871 0.840878 0.192059
C11 C -0.154669 0.816295 0.127379
C12 C -0.0459131 0.742439 0.10783
C13 C -0.113479 0.689967 0.148199
C14 C -0.29619 0.714238 0.208898
C15 C -0.55001 1.0488 0.231853
C16 C -0.498957 1.12603 0.283511
C17 C -0.314366 1.14563 0.360605
C18 C -0.176714 1.0871 0.389632
C19 C -0.221629 1.01043 0.339969
C20 C -0.408107 0.988385 0.257712
C21 C -0.749108 1.03171 0.154655
H1 H 0.497744 0.555877 0.178078
H2 H 0.0688179 0.515147 0.400641
H3 H 0.691086 0.424507 0.142345
H4 H 0.238618 0.669976 0.340778
H5 H 0.0590985 0.651053 0.422802
H6 H 0.0951059 0.584181 0.016755
H7 H -0.0845434 0.565286 0.0986519
H8 H -0.546021 0.806371 0.280408
H9 H -0.101152 0.853853 0.0881677
H10 H 0.0935397 0.724568 0.0565701
H11 H -0.354047 0.6746 0.239691
H12 H -0.600686 0.909346 0.173188
H13 H -0.609022 1.17054 0.262017
H14 H -0.277767 1.20543 0.399404
H15 H -0.0321534 1.10188 0.453649
H16 H -0.113951 0.967085 0.367831
H17 H -0.989423 1.07366 0.0780108
N1 N -0.456673 0.912935 0.208682
O1 O -0.815654 0.969491 0.11618
O2 O -0.863541 1.09244 0.126937
CL1 Cl 0.225359 0.36382 0.391857
CL2 Cl 0.631835 0.303889 0.222935
