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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/20/00/50/20005096.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_20005096
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                115.598
_cell_angle_beta                 101.945
_cell_angle_gamma                99.3685
_cell_formula_units_Z            2
_cell_length_a                   7.1474
_cell_length_b                   18.758
_cell_length_c                   8.505
_cell_volume                     964.107
_cod_data_source_file            XXIII-1_Mohamed.cif
_cod_data_source_block           XXIII_Conf1_RANK-28_Mohamed_548.res
_cod_original_cell_volume        964.103
_tcod_database_code              20005096
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 -0.0368667 0.518595 0.218629
C2 C -0.186641 0.545465 0.291329
C3 C -0.299349 0.496123 0.34305
C4 C -0.264517 0.422046 0.323172
C5 C -0.114416 0.395989 0.250139
C6 C -0.00094565 0.444854 0.198168
C7 C -0.230189 0.624275 0.308333
C8 C -0.380553 0.611079 0.13115
C9 C -0.617066 0.788368 0.231527
C10 C -0.494963 0.840882 0.192055
C11 C -0.338317 0.8163 0.127379
C12 C -0.303431 0.742443 0.107842
C13 C -0.423493 0.689968 0.1482
C14 C -0.581951 0.71424 0.208884
C15 C -0.501142 1.0488 0.231836
C16 C -0.372819 1.12603 0.283498
C17 C -0.168589 1.14564 0.360582
C18 C -0.0894737 1.08711 0.389604
C19 C -0.211105 1.01042 0.339945
C20 C -0.419641 0.988392 0.257694
C21 C -0.717364 1.0317 0.154653
H1 H 0.0536717 0.555891 0.178082
H2 H -0.41605 0.515145 0.400612
H3 H 0.115629 0.424515 0.142366
H4 H -0.0913536 0.669977 0.340773
H5 H -0.289825 0.651056 0.422781
H6 H -0.320704 0.58419 0.0167751
H7 H -0.519277 0.565289 0.0986698
H8 H -0.739658 0.806367 0.280385
H9 H -0.247221 0.853866 0.0881838
H10 H -0.181832 0.724573 0.0565931
H11 H -0.679473 0.674589 0.239668
H12 H -0.691317 0.909349 0.173178
H13 H -0.438375 1.17054 0.261996
H14 H -0.0721746 1.20544 0.399376
H15 H 0.0698884 1.10189 0.453623
H16 H -0.146761 0.967083 0.367807
H17 H -0.915748 1.07365 0.0780086
N1 N -0.543696 0.912931 0.208675
O1 O -0.846156 0.969488 0.116181
O2 O -0.771059 1.09243 0.12694
CL1 Cl -0.410874 0.363814 0.391834
CL2 Cl -0.0642844 0.3039 0.222941
