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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/20/00/51/20005149.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_20005149
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                94.5333
_cell_angle_beta                 111.916
_cell_angle_gamma                91.6977
_cell_formula_units_Z            2
_cell_length_a                   6.4856
_cell_length_b                   18.4176
_cell_length_c                   8.5513
_cell_volume                     942.731
_cod_data_source_file            XXIII-1_Mohamed.cif
_cod_data_source_block           XXIII_Conf1_RANK-81_Mohamed_369.res
_cod_original_cell_volume        942.734
_tcod_database_code              20005149
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 0.990598 0.565455 0.228874
C2 C 0.821518 0.582588 0.287735
C3 C 0.706136 0.525355 0.324797
C4 C 0.756996 0.452993 0.304018
C5 C 0.92627 0.436742 0.244937
C6 C 1.04258 0.493523 0.207645
C7 C 0.759938 0.660477 0.30582
C8 C 0.585259 0.683732 0.139733
C9 C 0.294365 0.850523 0.228695
C10 C 0.42032 0.908467 0.2032
C11 C 0.597077 0.891998 0.151974
C12 C 0.647985 0.819806 0.131518
C13 C 0.524346 0.761685 0.157905
C14 C 0.345424 0.778623 0.205473
C15 C 0.37947 1.11243 0.251919
C16 C 0.512456 1.17828 0.309433
C17 C 0.74166 1.17906 0.389619
C18 C 0.841809 1.11232 0.415607
C19 C 0.716324 1.04651 0.360248
C20 C 0.48245 1.04433 0.275081
C21 C 0.136372 1.11449 0.171196
H1 H 1.08374 0.60886 0.199837
H2 H 0.574763 0.536574 0.37136
H3 H 1.17412 0.480633 0.162571
H4 H 0.909229 0.697656 0.344696
H5 H 0.693903 0.667626 0.406369
H6 H 0.65156 0.676454 0.0392513
H7 H 0.436104 0.646477 0.100814
H8 H 0.156168 0.862481 0.267139
H9 H 0.690863 0.93541 0.124181
H10 H 0.784929 0.808451 0.0909073
H11 H 0.244387 0.734818 0.225322
H12 H 0.187529 0.986092 0.180961
H13 H 0.430283 1.22905 0.289909
H14 H 0.841278 1.23033 0.432931
H15 H 1.02094 1.11168 0.481583
H16 H 0.797229 0.995762 0.385443
H17 H -0.0968555 1.17605 0.0957228
N1 N 0.354067 0.979695 0.220242
O1 O 0.00090186 1.06146 0.126371
O2 O 0.0644115 1.18264 0.147803
CL1 Cl 0.606226 0.384333 0.353874
CL2 Cl 0.997036 0.34711 0.217234
