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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/20/00/51/20005104.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_20005104
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                59.6245
_cell_angle_beta                 78.0547
_cell_angle_gamma                77.5166
_cell_formula_units_Z            2
_cell_length_a                   7.1485
_cell_length_b                   18.9561
_cell_length_c                   8.5039
_cell_volume                     964.110
_cod_data_source_file            XXIII-1_Mohamed.cif
_cod_data_source_block           XXIII_Conf1_RANK-36_Mohamed_458.res
_cod_original_cell_volume        964.11
_tcod_database_code              20005104
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 0.0554944 0.981414 0.218629
C2 C 0.232125 0.954538 0.291344
C3 C 0.295454 1.00387 0.343079
C4 C 0.186532 1.07796 0.323195
C5 C 0.0104005 1.10402 0.250138
C6 C -0.0541736 1.05516 0.198155
C7 C 0.35449 0.875726 0.308342
C8 C 0.491638 0.888922 0.131138
C9 C 0.905432 0.71163 0.231542
C10 C 0.835868 0.65912 0.192065
C11 C 0.654671 0.683707 0.127371
C12 C 0.545916 0.757565 0.107832
C13 C 0.613481 0.810034 0.148198
C14 C 0.796187 0.785757 0.208908
C15 C 1.05001 0.451204 0.231846
C16 C 0.998964 0.373964 0.283504
C17 C 0.814383 0.354368 0.360596
C18 C 0.676727 0.412896 0.389625
C19 C 0.721644 0.489575 0.339967
C20 C 0.908109 0.511615 0.257712
C21 C 1.24911 0.468301 0.15466
H1 H 0.00227267 0.944121 0.178063
H2 H 0.431171 0.984852 0.400656
H3 H -0.191073 1.0755 0.142347
H4 H 0.26139 0.830022 0.340774
H5 H 0.440895 0.84894 0.422806
H6 H 0.404902 0.915822 0.0167463
H7 H 0.58454 0.934711 0.0986562
H8 H 1.04601 0.693629 0.280425
H9 H 0.601164 0.646151 0.0881545
H10 H 0.406472 0.775441 0.0565571
H11 H 0.854035 0.825403 0.23969
H12 H 1.10068 0.590655 0.173191
H13 H 1.10904 0.329455 0.262004
H14 H 0.777788 0.29457 0.399394
H15 H 0.532171 0.398116 0.453644
H16 H 0.613958 0.53292 0.367836
H17 H 1.48942 0.426346 0.0780062
N1 N 0.956671 0.587063 0.208673
O1 O 1.31566 0.530504 0.116188
O2 O 1.36354 0.407567 0.126934
CL1 Cl 0.274628 1.13618 0.391867
CL2 Cl -0.131837 1.19611 0.222923
