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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/20/00/50/20005079.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_20005079
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                120.37
_cell_angle_beta                 101.945
_cell_angle_gamma                77.5293
_cell_formula_units_Z            2
_cell_length_a                   7.1474
_cell_length_b                   18.9548
_cell_length_c                   8.5048
_cell_volume                     964.084
_cod_data_source_file            XXIII-1_Mohamed.cif
_cod_data_source_block           XXIII_Conf1_RANK-11_Mohamed_82.res
_cod_original_cell_volume        964.089
_tcod_database_code              20005079
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 0.444529 0.518607 0.21863
C2 C 0.267885 0.545474 0.291337
C3 C 0.204528 0.496128 0.343043
C4 C 0.313435 0.422047 0.323176
C5 C 0.489585 0.395997 0.25014
C6 C 0.554193 0.444856 0.198166
C7 C 0.145538 0.624275 0.308323
C8 C 0.00835708 0.611082 0.131153
C9 C -0.40543 0.788367 0.231526
C10 C -0.335837 0.84088 0.192059
C11 C -0.154622 0.816305 0.127381
C12 C -0.0458781 0.742445 0.107841
C13 C -0.113465 0.689977 0.148197
C14 C -0.296187 0.71424 0.20889
C15 C -0.549925 1.04879 0.231841
C16 C -0.498842 1.12603 0.283491
C17 C -0.314215 1.14564 0.360575
C18 C -0.176563 1.08711 0.389603
C19 C -0.221514 1.01043 0.339941
C20 C -0.408029 0.988387 0.257692
C21 C -0.749066 1.0317 0.154654
H1 H 0.497771 0.555903 0.178083
H2 H 0.0688046 0.515146 0.400622
H3 H 0.6911 0.424524 0.14236
H4 H 0.238669 0.669982 0.34076
H5 H 0.0591289 0.651056 0.42278
H6 H 0.0950951 0.584194 0.0167771
H7 H -0.0845771 0.565293 0.0986627
H8 H -0.54601 0.80636 0.280396
H9 H -0.101091 0.853868 0.0881835
H10 H 0.0935789 0.724586 0.0565888
H11 H -0.354067 0.67459 0.239669
H12 H -0.600664 0.909348 0.173176
H13 H -0.608911 1.17054 0.262004
H14 H -0.277597 1.20544 0.39937
H15 H -0.031981 1.10189 0.453612
H16 H -0.113836 0.967089 0.367806
H17 H -0.989391 1.07365 0.07801
N1 N -0.456625 0.912932 0.208676
O1 O -0.815643 0.969483 0.116181
O2 O -0.863489 1.09243 0.126941
CL1 Cl 0.225308 0.363813 0.391833
CL2 Cl 0.631807 0.303904 0.222934
