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#$Date: 2023-12-18 11:30:15 +0200 (Mon, 18 Dec 2023) $
#$Revision: 1992 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/47/20004731.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_20004731
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                 42.194
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   26.672
_cell_length_b                   10.382
_cell_length_c                   21.652
_cell_volume                     4026.921
_cod_data_source_file            XXIII-1_Hofmann.cif
_cod_data_source_block           63_E-918.809_____d_____1.27
_cod_original_cell_volume        4026.9214
_cod_original_sg_symbol_H-M      'C 2/c'
_tcod_database_code              20004731
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 1.04863 0.73839 0.79064
C2 C 1.03645 0.64318 0.84705
C3 C 1.00209 0.67716 0.93370
C4 C 0.97906 0.80220 0.96711
C5 C 0.99178 0.89557 0.91035
C6 C 1.02582 0.86440 0.82376
Cl7 Cl 1.09148 0.70126 0.68036
Cl8 Cl 1.06370 0.48193 0.80977
C9 C 0.94079 0.83608 1.06228
C10 C 0.85561 0.80520 1.13735
C11 C 0.81767 0.88024 1.12089
C12 C 0.79603 1.00777 1.14895
C13 C 0.76245 1.07838 1.13247
C14 C 0.75023 1.02315 1.08507
C15 C 0.77028 0.89315 1.05892
C16 C 0.80333 0.82438 1.07678
N17 N 0.71649 1.09887 1.06918
C18 C 0.71149 1.08470 1.00872
C19 C 0.76398 1.01003 0.92860
C20 C 0.75942 0.99469 0.86876
C21 C 0.70245 1.05443 0.88772
C22 C 0.65127 1.13086 0.96552
C23 C 0.65474 1.14857 1.02672
C24 C 0.60007 1.23203 1.10895
O25 O 0.59942 1.26812 1.16228
O26 O 0.54327 1.27247 1.12450
H27 H 0.99210 0.60352 0.97836
H28 H 0.97345 0.99521 0.93558
H29 H 1.03432 0.94090 0.78160
H30 H 0.94872 0.93882 1.06612
H31 H 0.96685 0.78287 1.07697
H32 H 0.82939 0.82799 1.20607
H33 H 0.84760 0.70081 1.13821
H34 H 0.80595 1.05395 1.18489
H35 H 0.74651 1.17953 1.15524
H36 H 0.75783 0.84276 1.02676
H37 H 0.81897 0.72310 1.05493
H38 H 0.68508 1.17064 1.11469
H39 H 0.81144 0.96608 0.90983
H40 H 0.80114 0.93564 0.80641
H41 H 0.69867 1.04232 0.84078
H42 H 0.60776 1.17759 0.97715
H43 H 0.51250 1.32398 1.17852
