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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/20/00/51/20005158.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_20005158
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                54.0427
_cell_angle_beta                 86.2455
_cell_angle_gamma                59.0285
_cell_formula_units_Z            2
_cell_length_a                   23.9515
_cell_length_b                   7.9992
_cell_length_c                   8.121
_cell_volume                     1015.147
_cod_data_source_file            XXIII-1_Mohamed.cif
_cod_data_source_block           XXIII_Conf2_RANK-90_Mohamed_232.res
_cod_original_cell_volume        1015.15
_tcod_database_code              20005158
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 0.070146 0.144515 0.784779
C2 C 0.117246 -0.0203349 0.992494
C3 C 0.129921 -0.259214 1.14688
C4 C 0.0968031 -0.332875 1.09666
C5 C 0.0499245 -0.166104 0.888282
C6 C 0.0368577 0.0729945 0.732972
C7 C 0.155172 0.0535742 1.04725
C8 C 0.223588 -0.0195506 0.996283
C9 C 0.281054 0.36937 0.947467
C10 C 0.328267 0.203876 1.15572
C11 C 0.342415 -0.0386556 1.3097
C12 C 0.308769 -0.108618 1.25671
C13 C 0.261207 0.0559054 1.04993
C14 C 0.24858 0.295316 0.896191
C15 C 0.429604 0.28994 1.39996
C16 C 0.452042 0.234702 1.59253
C17 C 0.431188 0.124875 1.76632
C18 C 0.385852 0.0713015 1.7473
C19 C 0.362901 0.122328 1.56061
C20 C 0.38456 0.229775 1.38258
C21 C 0.451923 0.412008 1.21824
H1 H 0.0590395 0.331856 0.661876
H2 H 0.165846 -0.391455 1.30973
H3 H 0.00028895 0.201782 0.572116
H4 H 0.167025 -0.0387882 1.21918
H5 H 0.121752 0.260148 0.956791
H6 H 0.256998 -0.226284 1.08714
H7 H 0.211697 0.0721543 0.824433
H8 H 0.270012 0.556851 0.826372
H9 H 0.38087 -0.174412 1.46874
H10 H 0.320882 -0.297992 1.37847
H11 H 0.212477 0.42693 0.733359
H12 H 0.37462 0.389752 1.07141
H13 H 0.48626 0.281556 1.60156
H14 H 0.449064 0.0835948 1.91334
H15 H 0.36765 -0.00976999 1.87998
H16 H 0.326627 0.0846774 1.54825
H17 H 0.507705 0.525411 1.13068
N1 N 0.362067 0.284142 1.19485
O1 O 0.432451 0.485992 1.03727
O2 O 0.498054 0.441676 1.26346
CL1 Cl 0.115008 -0.63426 1.29865
CL2 Cl 0.00694847 -0.248732 0.817193
