#------------------------------------------------------------------------------
#$Date: 2023-12-18 11:30:15 +0200 (Mon, 18 Dec 2023) $
#$Revision: 1992 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/47/20004745.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_20004745
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                 74.215
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   13.008
_cell_length_b                   21.839
_cell_length_c                   7.411
_cell_volume                     2025.936
_cod_data_source_file            XXIII-1_Hofmann.cif
_cod_data_source_block           77_E-916.379_____d_____1.27
_cod_original_cell_volume        2025.9359
_cod_original_sg_symbol_H-M      'P 21/c'
_tcod_database_code              20004745
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 1.69736 0.51334 0.93269
C2 C 1.78915 0.50370 0.99527
C3 C 1.80753 0.44602 1.06006
C4 C 1.73840 0.39718 1.06565
C5 C 1.64805 0.40734 1.00260
C6 C 1.62767 0.46436 0.93763
Cl7 Cl 1.66940 0.58544 0.84961
Cl8 Cl 1.88065 0.56350 0.99336
C9 C 1.76004 0.33507 1.13860
C10 C 1.71803 0.33181 1.35651
C11 C 1.59818 0.34086 1.42127
C12 C 1.55372 0.39758 1.48330
C13 C 1.44360 0.40657 1.54044
C14 C 1.37274 0.35779 1.54078
C15 C 1.41772 0.30061 1.47591
C16 C 1.52821 0.29290 1.41844
N17 N 1.26141 0.36927 1.59897
C18 C 1.17101 0.33029 1.65242
C19 C 1.18008 0.27119 1.72107
C20 C 1.09174 0.23223 1.77329
C21 C 0.99247 0.25181 1.75871
C22 C 0.98193 0.31058 1.69515
C23 C 1.06938 0.35092 1.64255
C24 C 1.05628 0.41387 1.57698
O25 O 1.11897 0.45553 1.54359
O26 O 0.95862 0.42487 1.55270
H27 H 1.87873 0.43808 1.10972
H28 H 1.59149 0.36951 1.00715
H29 H 1.55515 0.47040 0.89045
H30 H 1.84651 0.32535 1.09479
H31 H 1.72284 0.29840 1.07571
H32 H 1.75938 0.36637 1.41966
H33 H 1.73925 0.28722 1.40649
H34 H 1.60712 0.43651 1.48525
H35 H 1.41149 0.45226 1.58850
H36 H 1.36623 0.26178 1.46309
H37 H 1.56134 0.24776 1.36778
H38 H 1.24310 0.41324 1.58408
H39 H 1.25653 0.25547 1.74178
H40 H 1.10070 0.18610 1.82680
H41 H 0.92282 0.22119 1.79952
H42 H 0.90168 0.32441 1.68825
H43 H 0.96068 0.46615 1.51080
