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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/20/00/47/20004734.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_20004734
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           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 77.489
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   18.379
_cell_length_b                   14.569
_cell_length_c                   7.751
_cell_volume                     2026.154
_cod_data_source_file            XXIII-1_Hofmann.cif
_cod_data_source_block           66_E-918.162_____d_____1.27
_cod_original_cell_volume        2026.1536
_cod_original_sg_symbol_H-M      'P 21/c'
_tcod_database_code              20004734
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 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 0.65930 1.16834 0.96626
C2 C 0.68831 1.08164 0.90678
C3 C 0.64979 1.00294 0.97543
C4 C 0.58364 1.00638 1.10214
C5 C 0.55551 1.09269 1.15968
C6 C 0.59257 1.17228 1.09298
Cl7 Cl 0.70544 1.27071 0.88438
Cl8 Cl 0.77255 1.07136 0.74770
C9 C 0.54352 0.91948 1.17648
C10 C 0.56645 0.88942 1.35042
C11 C 0.64910 0.86910 1.31828
C12 C 0.69929 0.93379 1.35520
C13 C 0.77558 0.91647 1.32278
C14 C 0.80466 0.83139 1.25394
C15 C 0.75397 0.76635 1.21486
C16 C 0.67793 0.78557 1.24759
N17 N 0.88269 0.81733 1.22188
C18 C 0.92779 0.73757 1.18880
C19 C 0.89851 0.65115 1.24668
C20 C 0.94227 0.57201 1.21385
C21 C 1.01630 0.57793 1.12319
C22 C 1.04636 0.66315 1.06885
C23 C 1.00372 0.74403 1.10100
C24 C 1.03710 0.83472 1.04383
O25 O 1.01180 0.91035 1.07695
O26 O 1.10625 0.82964 0.93961
H27 H 0.67235 0.93498 0.93080
H28 H 0.50316 1.09723 1.26005
H29 H 0.56854 1.23889 1.14200
H30 H 0.55512 0.86328 1.07915
H31 H 0.48271 0.93014 1.20195
H32 H 0.53432 0.82820 1.40549
H33 H 0.55075 0.94341 1.45119
H34 H 0.67819 1.00084 1.40944
H35 H 0.81359 0.96964 1.35336
H36 H 0.77405 0.70078 1.15150
H37 H 0.63952 0.73366 1.21512
H38 H 0.91173 0.87609 1.20315
H39 H 0.84113 0.64497 1.32526
H40 H 0.91817 0.50499 1.26046
H41 H 1.05083 0.51569 1.09695
H42 H 1.10538 0.66477 0.99970
H43 H 1.12092 0.89147 0.91185
