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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/20/00/47/20004754.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_20004754
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                 99.204
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   19.106
_cell_length_b                   9.2
_cell_length_c                   11.539
_cell_volume                     2002.156
_cod_data_source_file            XXIII-1_Hofmann.cif
_cod_data_source_block           86_E-915.001_____d_____1.28
_cod_original_cell_volume        2002.1562
_cod_original_sg_symbol_H-M      'P 21/c'
_tcod_database_code              20004754
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 0.61786 0.88350 0.88229
C2 C 0.66707 0.92368 0.98146
C3 C 0.65513 1.04906 1.04285
C4 C 0.59646 1.13747 1.00961
C5 C 0.54812 1.09628 0.91132
C6 C 0.55853 0.97156 0.84878
Cl7 Cl 0.62991 0.72582 0.80072
Cl8 Cl 0.74344 0.81818 1.02854
C9 C 0.58543 1.27457 1.07710
C10 C 0.61616 1.41028 1.02164
C11 C 0.69528 1.39548 1.02370
C12 C 0.72269 1.34881 0.92540
C13 C 0.79529 1.33203 0.92711
C14 C 0.84402 1.36469 1.02875
C15 C 0.81624 1.41040 1.12854
C16 C 0.74334 1.42552 1.12474
N17 N 0.91729 1.34473 1.02647
C18 C 0.97926 1.39241 1.10119
C19 C 0.97760 1.51675 1.17124
C20 C 1.03821 1.56422 1.24576
C21 C 1.10173 1.48851 1.25114
C22 C 1.10446 1.36743 1.18041
C23 C 1.04438 1.31767 1.10406
C24 C 1.04853 1.18902 1.02798
O25 O 1.00540 1.14202 0.94966
O26 O 1.11058 1.11599 1.05185
H27 H 0.69357 1.08184 1.11977
H28 H 0.50119 1.16458 0.88320
H29 H 0.51920 0.94309 0.77180
H30 H 0.61024 1.26437 1.16980
H31 H 0.52841 1.29071 1.07896
H32 H 0.60495 1.50922 1.06950
H33 H 0.58833 1.42546 0.93116
H34 H 0.68591 1.32278 0.84460
H35 H 0.81493 1.29437 0.84745
H36 H 0.85159 1.42939 1.21227
H37 H 0.72298 1.46085 1.20416
H38 H 0.92682 1.27180 0.96633
H39 H 0.92889 1.58227 1.16499
H40 H 1.03569 1.66199 1.29987
H41 H 1.14949 1.52555 1.30989
H42 H 1.15600 1.31202 1.18636
H43 H 1.10632 1.03676 0.99818
