#------------------------------------------------------------------------------
#$Date: 2023-12-18 11:30:15 +0200 (Mon, 18 Dec 2023) $
#$Revision: 1992 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/47/20004755.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_20004755
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           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 84.267006
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   22.583
_cell_length_b                   16.366
_cell_length_c                   11.15
_cell_volume                     4100.354
_cod_data_source_file            XXIII-1_Hofmann.cif
_cod_data_source_block           87_E-914.941_____d_____1.25
_cod_original_cell_volume        4100.3535
_cod_original_sg_symbol_H-M      'C 2/c'
_tcod_database_code              20004755
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,1/2-z
3 -x,-y,-z
4 x,-y,1/2+z
5 1/2+x,1/2+y,z
6 1/2-x,1/2+y,1/2-z
7 1/2-x,1/2-y,-z
8 1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.78163 0.81109 0.25841
C2 C 0.82978 0.84867 0.18934
C3 C 0.87131 0.89251 0.24755
C4 C 0.86719 0.90069 0.37204
C5 C 0.81916 0.86341 0.43924
C6 C 0.77718 0.81928 0.38363
Cl7 Cl 0.72768 0.75440 0.19001
Cl8 Cl 0.83832 0.84077 0.03074
C9 C 0.91344 0.94805 0.43294
C10 C 0.96860 0.89383 0.45133
C11 C 0.95139 0.82134 0.53173
C12 C 0.94444 0.82898 0.65663
C13 C 0.92782 0.76300 0.73145
C14 C 0.91828 0.68523 0.68283
C15 C 0.92452 0.67780 0.55649
C16 C 0.94106 0.74481 0.48363
N17 N 0.90097 0.62015 0.76248
C18 C 0.89971 0.53414 0.74745
C19 C 0.93696 0.49615 0.65559
C20 C 0.93590 0.41152 0.63942
C21 C 0.89774 0.36324 0.71534
C22 C 0.86170 0.39983 0.80815
C23 C 0.86207 0.48485 0.82694
C24 C 0.82370 0.52276 0.92755
O25 O 0.82241 0.59216 0.96301
O26 O 0.78495 0.47017 0.98687
H27 H 0.90912 0.92185 0.19450
H28 H 0.81517 0.86839 0.53817
H29 H 0.74028 0.79051 0.44017
H30 H 0.89431 0.97212 0.52071
H31 H 0.92760 1.00229 0.37871
H32 H 1.00261 0.93071 0.49098
H33 H 0.98975 0.87351 0.36300
H34 H 0.95204 0.88891 0.69713
H35 H 0.92290 0.77143 0.83006
H36 H 0.91421 0.61973 0.51332
H37 H 0.94521 0.73741 0.38504
H38 H 0.88090 0.63928 0.84176
H39 H 0.96941 0.53240 0.59751
H40 H 0.96548 0.38306 0.56680
H41 H 0.89676 0.29661 0.70267
H42 H 0.83280 0.35917 0.86693
H43 H 0.76324 0.50165 1.04809
