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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/20/00/51/20005165.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_20005165
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                91.0621
_cell_angle_beta                 122.437
_cell_angle_gamma                87.8133
_cell_formula_units_Z            2
_cell_length_a                   18.6779
_cell_length_b                   6.5286
_cell_length_c                   9.6838
_cell_volume                     995.886
_cod_data_source_file            XXIII-1_Mohamed.cif
_cod_data_source_block           XXIII_Conf1_RANK-97_Mohamed_558.res
_cod_original_cell_volume        995.889
_tcod_database_code              20005165
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 0.504714 0.921959 0.739624
C2 C 0.474371 1.12534 0.698563
C3 C 0.522092 1.26115 0.672453
C4 C 0.597936 1.19702 0.6867
C5 C 0.627468 0.993316 0.727972
C6 C 0.580253 0.856448 0.75422
C7 C 0.393697 1.19852 0.687703
C8 C 0.409112 1.27031 0.854959
C9 C 0.224842 1.61491 0.79759
C10 C 0.173765 1.47572 0.812205
C11 C 0.201695 1.26941 0.845628
C12 C 0.277311 1.20544 0.859586
C13 C 0.328356 1.34287 0.843963
C14 C 0.300806 1.54911 0.814092
C15 C -0.037804 1.54908 0.773198
C16 C -0.115759 1.45371 0.710706
C17 C -0.135017 1.27597 0.618917
C18 C -0.0754524 1.19173 0.586246
C19 C 0.00196513 1.281 0.646173
C20 C 0.0237495 1.4603 0.742889
C21 C -0.0212108 1.74028 0.86659
H1 H 0.468739 0.812824 0.759852
H2 H 0.500372 1.41965 0.63976
H3 H 0.603267 0.698664 0.785507
H4 H 0.348205 1.07518 0.640764
H5 H 0.36355 1.32527 0.600021
H6 H 0.43937 1.14333 0.942554
H7 H 0.454693 1.39348 0.901928
H8 H 0.204276 1.77523 0.772921
H9 H 0.165426 1.1604 0.864664
H10 H 0.297787 1.04505 0.886355
H11 H 0.339295 1.66043 0.802966
H12 H 0.102661 1.69361 0.851827
H13 H -0.161122 1.52387 0.735794
H14 H -0.19537 1.20469 0.57192
H15 H -0.0900439 1.05481 0.511441
H16 H 0.0459934 1.21555 0.615934
H17 H -0.0642769 1.92588 0.955196
N1 N 0.0998837 1.55277 0.802573
O1 O 0.0412358 1.84607 0.917735
O2 O -0.0827562 1.79827 0.894707
CL1 Cl 0.653945 1.37545 0.651357
CL2 Cl 0.721886 0.905008 0.746844
