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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/20/00/51/20005147.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_20005147
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                61.4113
_cell_angle_beta                 82.7317
_cell_angle_gamma                68.0844
_cell_formula_units_Z            2
_cell_length_a                   6.4857
_cell_length_b                   8.5513
_cell_length_c                   20.9092
_cell_volume                     942.743
_cod_data_source_file            XXIII-1_Mohamed.cif
_cod_data_source_block           XXIII_Conf1_RANK-79_Mohamed_299.res
_tcod_database_code              20005147
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 -0.0093964 0.205667 0.565455
C2 C -0.178482 0.129681 0.582586
C3 C -0.29386 0.149853 0.525347
C4 C -0.243001 0.242984 0.452998
C5 C -0.0737208 0.318318 0.436751
C6 C 0.0425869 0.298827 0.493526
C7 C -0.24006 0.0337079 0.660483
C8 C -0.414744 0.17654 0.683737
C9 C -0.705637 -0.079208 0.850513
C10 C -0.579678 -0.111664 0.908464
C11 C -0.402927 -0.0439792 0.892007
C12 C -0.352022 0.0486713 0.819808
C13 C -0.475656 0.0804015 0.761691
C14 C -0.65458 0.0159115 0.778628
C15 C -0.620539 -0.364344 1.11243
C16 C -0.487552 -0.487707 1.17828
C17 C -0.258352 -0.568679 1.17906
C18 C -0.1582 -0.527922 1.11232
C19 C -0.28368 -0.406755 1.0465
C20 C -0.517562 -0.319399 1.04432
C21 C -0.863632 -0.285688 1.11449
H1 H 0.0837446 0.191302 0.608862
H2 H -0.425237 0.0920778 0.536571
H3 H 0.174127 0.356785 0.480641
H4 H -0.0907619 -0.0423535 0.697652
H5 H -0.306098 -0.0739916 0.667618
H6 H -0.348444 0.284292 0.676463
H7 H -0.5639 0.252709 0.646485
H8 H -0.843835 -0.129606 0.862469
H9 H -0.309135 -0.0595992 0.935422
H10 H -0.215074 0.100633 0.808459
H11 H -0.755608 0.0398686 0.734818
H12 H -0.812475 -0.167052 0.986093
H13 H -0.569723 -0.518957 1.22904
H14 H -0.158732 -0.663268 1.23033
H15 H 0.0209235 -0.59326 1.11168
H16 H -0.202774 -0.381203 0.995764
H17 H -1.09687 -0.271771 1.17605
N1 N -0.645941 -0.199936 0.979691
O1 O -0.999106 -0.187826 1.06145
O2 O -0.935593 -0.330441 1.18263
CL1 Cl -0.39377 0.261797 0.38433
CL2 Cl -0.00295051 0.435658 0.347112
