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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/20/00/51/20005123.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_20005123
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                115.602
_cell_angle_beta                 101.948
_cell_angle_gamma                99.3621
_cell_formula_units_Z            2
_cell_length_a                   7.1483
_cell_length_b                   18.7581
_cell_length_c                   8.5045
_cell_volume                     964.156
_cod_data_source_file            XXIII-1_Mohamed.cif
_cod_data_source_block           XXIII_Conf1_RANK-55_Mohamed_210.res
_cod_original_cell_volume        964.151
_tcod_database_code              20005123
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 0.963102 0.518589 0.218622
C2 C 0.813351 0.545465 0.291343
C3 C 0.700677 0.496129 0.343066
C4 C 0.735501 0.422052 0.323192
C5 C 0.885578 0.395992 0.250139
C6 C 0.999014 0.44484 0.198158
C7 C 0.769802 0.624269 0.308333
C8 C 0.61944 0.611072 0.13114
C9 C 0.382948 0.788368 0.231536
C10 C 0.505028 0.840877 0.192061
C11 C 0.661634 0.816295 0.127364
C12 C 0.696533 0.74243 0.107827
C13 C 0.576501 0.689963 0.148193
C14 C 0.418064 0.714239 0.208896
C15 C 0.498821 1.04879 0.231829
C16 C 0.627124 1.12602 0.283488
C17 C 0.831324 1.14562 0.360567
C18 C 0.910439 1.08709 0.389602
C19 C 0.788832 1.01042 0.339944
C20 C 0.58031 0.988381 0.257692
C21 C 0.282618 1.0317 0.154644
H1 H 1.05361 0.555875 0.178061
H2 H 0.583989 0.515152 0.40065
H3 H 1.11557 0.424506 0.142338
H4 H 0.908612 0.669978 0.340763
H5 H 0.710184 0.651059 0.422793
H6 H 0.67927 0.584178 0.016749
H7 H 0.480737 0.565292 0.0986589
H8 H 0.260384 0.806379 0.280415
H9 H 0.752709 0.853845 0.0881534
H10 H 0.818104 0.724561 0.0565572
H11 H 0.32056 0.674605 0.239688
H12 H 0.308677 0.909348 0.17318
H13 H 0.561566 1.17054 0.261987
H14 H 0.927722 1.20542 0.399369
H15 H 1.06979 1.10188 0.453611
H16 H 0.853174 0.967074 0.367808
H17 H 0.0842479 1.07365 0.0780001
N1 N 0.456283 0.912933 0.208666
O1 O 0.153851 0.969494 0.116184
O2 O 0.228923 1.09243 0.126927
CL1 Cl 0.589191 0.363834 0.391864
CL2 Cl 0.935707 0.303893 0.222937
