#------------------------------------------------------------------------------
#$Date: 2023-12-18 11:30:15 +0200 (Mon, 18 Dec 2023) $
#$Revision: 1992 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/46/20004683.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_20004683
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           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                138.078
_cell_angle_beta                 91.562004
_cell_angle_gamma                82.421
_cell_formula_units_Z            2
_cell_length_a                   6.517
_cell_length_b                   18.679
_cell_length_c                   12.615
_cell_volume                     1011.183
_cod_data_source_file            XXIII-1_Hofmann.cif
_cod_data_source_block           15_E-932.434_____d_____1.27
_cod_original_cell_volume        1011.18335
_tcod_database_code              20004683
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.88846 0.73014 1.77633
C2 C 1.09870 0.68875 1.71131
C3 C 1.20623 0.74351 1.70146
C4 C 1.11354 0.83762 1.75238
C5 C 0.90537 0.87777 1.81671
C6 C 0.79471 0.82515 1.82869
Cl7 Cl 0.74350 0.66454 1.79212
Cl8 Cl 1.22691 0.56873 1.64177
C9 C 1.23350 0.89446 1.73759
C10 C 1.20068 0.85594 1.57923
C11 C 1.27861 0.73532 1.43516
C12 C 1.48880 0.69518 1.37818
C13 C 1.56283 0.58423 1.24768
C14 C 1.42575 0.50824 1.16667
C15 C 1.21359 0.54879 1.22551
C16 C 1.14353 0.66015 1.35645
N17 N 1.50866 0.39620 1.03571
C18 C 1.41605 0.30296 0.91255
C19 C 1.22490 0.31214 0.86648
C20 C 1.13144 0.22098 0.74598
C21 C 1.22813 0.11879 0.66869
C22 C 1.41926 0.10829 0.71061
C23 C 1.51751 0.19857 0.83090
C24 C 1.72307 0.18559 0.87284
O25 O 1.83726 0.25080 0.95920
O26 O 1.78835 0.08467 0.80145
H27 H 1.36986 0.71129 1.64969
H28 H 0.82844 0.95226 1.85796
H29 H 0.63093 0.85945 1.87999
H30 H 1.40108 0.87992 1.74286
H31 H 1.18418 0.98322 1.84036
H32 H 1.28227 0.90183 1.57460
H33 H 1.03449 0.87609 1.57807
H34 H 1.59935 0.75273 1.43861
H35 H 1.73055 0.55553 1.20594
H36 H 1.10128 0.49284 1.17288
H37 H 0.97699 0.68956 1.40076
H38 H 1.65846 0.37879 1.04053
H39 H 1.14932 0.39121 0.92088
H40 H 0.98153 0.23008 0.71187
H41 H 1.15468 0.04692 0.57398
H42 H 1.49129 0.02579 0.64500
H43 H 1.91946 0.08727 0.83839
