#------------------------------------------------------------------------------
#$Date: 2023-12-18 11:30:15 +0200 (Mon, 18 Dec 2023) $
#$Revision: 1992 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/47/20004713.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_20004713
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                 110.818
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   8.907
_cell_length_b                   7.132
_cell_length_c                   34.585
_cell_volume                     2053.569
_cod_data_source_file            XXIII-1_Hofmann.cif
_cod_data_source_block           45_E-921.696_____d_____1.25
_cod_original_cell_volume        2053.5688
_cod_original_sg_symbol_H-M      'P 21/c'
_tcod_database_code              20004713
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 1.06601 0.66751 0.82879
C2 C 1.09328 0.85931 0.83856
C3 C 1.17063 0.96733 0.81779
C4 C 1.22348 0.89288 0.78778
C5 C 1.19552 0.70281 0.77839
C6 C 1.11811 0.59202 0.79848
Cl7 Cl 0.96856 0.52301 0.85399
Cl8 Cl 1.03164 0.96407 0.87669
C9 C 1.30959 1.01330 0.76613
C10 C 1.49551 1.00057 0.78807
C11 C 1.54730 1.06997 0.83226
C12 C 1.57833 0.94592 0.86524
C13 C 1.62289 1.00849 0.90592
C14 C 1.64120 1.20125 0.91525
C15 C 1.60815 1.32676 0.88186
C16 C 1.56286 1.26059 0.84140
N17 N 1.68541 1.25803 0.95707
C18 C 1.74375 1.42943 0.97773
C19 C 1.82420 1.55829 0.96129
C20 C 1.88130 1.72814 0.98123
C21 C 1.85965 1.77182 1.01814
C22 C 1.78361 1.64383 1.03518
C23 C 1.72573 1.47132 1.01590
C24 C 1.64649 1.33516 1.03487
O25 O 1.60669 1.17577 1.02526
O26 O 1.61628 1.40381 1.06781
H27 H 1.19355 1.11677 0.82546
H28 H 1.23628 0.64050 0.75472
H29 H 1.09860 0.44287 0.79018
H30 H 1.27128 1.16082 0.76498
H31 H 1.27573 0.96938 0.73356
H32 H 1.55535 1.08340 0.77078
H33 H 1.53485 0.85476 0.78701
H34 H 1.56536 0.79441 0.85891
H35 H 1.64599 0.90572 0.93120
H36 H 1.61158 1.47915 0.88713
H37 H 1.53703 1.36176 0.81584
H38 H 1.65566 1.16374 0.97462
H39 H 1.84909 1.52388 0.93310
H40 H 1.94404 1.82704 0.96779
H41 H 1.90428 1.90558 1.03386
H42 H 1.77097 1.68307 1.06467
H43 H 1.56533 1.30447 1.07682
