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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/20/00/51/20005116.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_20005116
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                120.376
_cell_angle_beta                 101.95
_cell_angle_gamma                77.5235
_cell_formula_units_Z            2
_cell_length_a                   7.1473
_cell_length_b                   18.956
_cell_length_c                   8.5055
_cell_volume                     964.127
_cod_data_source_file            XXIII-1_Mohamed.cif
_cod_data_source_block           XXIII_Conf1_RANK-48_Mohamed_518.res
_cod_original_cell_volume        964.123
_tcod_database_code              20005116
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 0.44455 0.518582 0.218624
C2 C 0.267902 0.545466 0.291332
C3 C 0.204541 0.496134 0.343051
C4 C 0.313448 0.422045 0.323174
C5 C 0.489601 0.395981 0.250142
C6 C 0.554203 0.444838 0.198152
C7 C 0.145553 0.62427 0.308316
C8 C 0.00836606 0.611077 0.131151
C9 C -0.405417 0.788373 0.231523
C10 C -0.335814 0.840873 0.192053
C11 C -0.154604 0.816288 0.127363
C12 C -0.0458642 0.742427 0.107825
C13 C -0.113454 0.689962 0.148196
C14 C -0.296186 0.714241 0.208887
C15 C -0.549904 1.04879 0.23182
C16 C -0.498807 1.12602 0.283463
C17 C -0.314177 1.14562 0.360537
C18 C -0.176527 1.08709 0.389565
C19 C -0.221485 1.01042 0.339915
C20 C -0.407999 0.988379 0.25768
C21 C -0.749043 1.0317 0.154634
H1 H 0.497797 0.555868 0.178074
H2 H 0.0688189 0.515157 0.40063
H3 H 0.691119 0.424491 0.142356
H4 H 0.238697 0.669977 0.340751
H5 H 0.0591524 0.65106 0.422775
H6 H 0.095102 0.584175 0.0167623
H7 H -0.0845802 0.565288 0.0986674
H8 H -0.546 0.806377 0.280396
H9 H -0.101062 0.853842 0.0881574
H10 H 0.0935985 0.724549 0.056566
H11 H -0.35406 0.6746 0.239676
H12 H -0.600647 0.909344 0.173173
H13 H -0.608878 1.17053 0.261965
H14 H -0.277541 1.20541 0.399326
H15 H -0.0319236 1.10187 0.453577
H16 H -0.113795 0.967072 0.367783
H17 H -0.989388 1.07365 0.0779918
N1 N -0.456609 0.91293 0.208653
O1 O -0.815627 0.969488 0.116175
O2 O -0.863468 1.09243 0.12692
CL1 Cl 0.225309 0.363839 0.39184
CL2 Cl 0.631811 0.303889 0.222942
