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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/20/00/50/20005089.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_20005089
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                120.373
_cell_angle_beta                 101.946
_cell_angle_gamma                77.526
_cell_formula_units_Z            2
_cell_length_a                   7.1474
_cell_length_b                   18.9553
_cell_length_c                   8.505
_cell_volume                     964.093
_cod_data_source_file            XXIII-1_Mohamed.cif
_cod_data_source_block           XXIII_Conf1_RANK-21_Mohamed_524.res
_cod_original_cell_volume        964.094
_tcod_database_code              20005089
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 0.444544 0.518593 0.218629
C2 C 0.267886 0.54547 0.291339
C3 C 0.204525 0.496122 0.343048
C4 C 0.313435 0.422045 0.323175
C5 C 0.489589 0.395988 0.250141
C6 C 0.554201 0.444849 0.19816
C7 C 0.145533 0.62428 0.308331
C8 C 0.00836334 0.611082 0.131147
C9 C -0.405429 0.788364 0.23153
C10 C -0.335828 0.840877 0.19206
C11 C -0.154621 0.816297 0.127378
C12 C -0.045868 0.742441 0.107843
C13 C -0.113462 0.689968 0.148207
C14 C -0.296185 0.714239 0.20888
C15 C -0.549926 1.04879 0.231841
C16 C -0.498847 1.12603 0.283494
C17 C -0.314222 1.14564 0.360583
C18 C -0.176578 1.08711 0.389611
C19 C -0.221519 1.01043 0.339953
C20 C -0.408027 0.988391 0.257693
C21 C -0.74906 1.0317 0.154653
H1 H 0.49778 0.555892 0.178084
H2 H 0.0688026 0.515143 0.400619
H3 H 0.691115 0.424513 0.142373
H4 H 0.238666 0.669982 0.340764
H5 H 0.0591235 0.651059 0.422768
H6 H 0.0951084 0.584188 0.0167703
H7 H -0.0845668 0.565287 0.0986675
H8 H -0.546015 0.806363 0.28039
H9 H -0.101076 0.853863 0.0881753
H10 H 0.0935974 0.724575 0.0565884
H11 H -0.35407 0.674596 0.239663
H12 H -0.600654 0.909344 0.173172
H13 H -0.608916 1.17055 0.262002
H14 H -0.277604 1.20544 0.399378
H15 H -0.0319977 1.10189 0.453624
H16 H -0.113844 0.96709 0.367809
H17 H -0.989392 1.07365 0.0779975
N1 N -0.456623 0.912931 0.208671
O1 O -0.815638 0.969486 0.116178
O2 O -0.863482 1.09243 0.126935
CL1 Cl 0.225308 0.363818 0.391834
CL2 Cl 0.631814 0.303895 0.222942
