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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/20/00/50/20005083.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_20005083
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                115.608
_cell_angle_beta                 99.3595
_cell_angle_gamma                101.947
_cell_formula_units_Z            2
_cell_length_a                   7.1483
_cell_length_b                   8.5044
_cell_length_c                   18.7576
_cell_volume                     964.081
_cod_data_source_file            XXIII-1_Mohamed.cif
_cod_data_source_block           XXIII_Conf1_RANK-15_Mohamed_114.res
_cod_original_cell_volume        964.082
_tcod_database_code              20005083
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 0.5369 0.28138 0.481419
C2 C 0.686645 0.208657 0.454528
C3 C 0.799317 0.156927 0.50387
C4 C 0.764481 0.176807 0.577946
C5 C 0.614418 0.249865 0.604021
C6 C 0.500981 0.301846 0.555171
C7 C 0.730195 0.191662 0.375719
C8 C 0.88056 0.368864 0.388923
C9 C 1.11704 0.268453 0.211621
C10 C 0.994978 0.30794 0.159112
C11 C 0.838367 0.372644 0.183706
C12 C 0.803464 0.392172 0.257574
C13 C 0.923507 0.351805 0.310033
C14 C 1.08194 0.291092 0.285754
C15 C 1.00119 0.268162 -0.0488054
C16 C 0.872887 0.216502 -0.126042
C17 C 0.668696 0.139417 -0.145644
C18 C 0.589573 0.110382 -0.0871102
C19 C 0.711176 0.160046 -0.010434
C20 C 0.919699 0.242303 0.0116041
C21 C 1.21739 0.34535 -0.031707
H1 H 0.446385 0.321934 0.444134
H2 H 0.916004 0.0993446 0.484837
H3 H 0.384425 0.357661 0.575512
H4 H 0.591383 0.159224 0.330022
H5 H 0.789818 0.0771939 0.348924
H6 H 0.820733 0.483264 0.415833
H7 H 1.01926 0.401341 0.434711
H8 H 1.23962 0.219573 0.19361
H9 H 0.747295 0.411855 0.14616
H10 H 0.6819 0.443444 0.275454
H11 H 1.17943 0.260305 0.325391
H12 H 1.19132 0.326816 0.0906422
H13 H 0.938451 0.237996 -0.170553
H14 H 0.572298 0.100617 -0.205432
H15 H 0.430232 0.0463739 -0.101885
H16 H 0.646832 0.13218 0.0329116
H17 H 1.41575 0.421997 -0.0736647
N1 N 1.04371 0.29132 0.0870559
O1 O 1.34614 0.383813 0.030496
O2 O 1.27108 0.373065 -0.0924392
CL1 Cl 0.910796 0.108123 0.636166
CL2 Cl 0.564278 0.277064 0.696113
