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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/20/00/46/20004670.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_20004670
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                77.10399
_cell_angle_beta                 131.06902
_cell_angle_gamma                140.293
_cell_formula_units_Z            2
_cell_length_a                   17.544
_cell_length_b                   22.168
_cell_length_c                   6.504
_cell_volume                     987.249
_cod_data_source_file            XXIII-1_Hofmann.cif
_cod_data_source_block           2_E-957.586_____d_____1.30
_cod_original_cell_volume        987.24963
_tcod_database_code              20004670
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 1.19717 1.42497 2.03948
C2 C 1.23845 1.42365 1.91550
C3 C 1.08933 1.32916 1.59436
C4 C 0.89999 1.23491 1.39042
C5 C 0.86120 1.23746 1.51624
C6 C 1.00695 1.33076 1.83474
Cl7 Cl 1.37973 1.54217 2.44448
Cl8 Cl 1.47540 1.53926 2.16085
C9 C 0.74073 1.13228 1.04403
C10 C 0.68273 1.03357 1.05632
C11 C 0.84781 1.07572 1.27730
C12 C 0.89381 1.08050 1.15700
C13 C 1.04761 1.12127 1.35996
C14 C 1.16123 1.15779 1.69564
C15 C 1.11602 1.15425 1.81833
C16 C 0.96159 1.11326 1.61029
N17 N 1.31737 1.19979 1.89330
C18 C 1.43336 1.22077 2.20497
C19 C 1.36464 1.16083 2.31474
C20 C 1.47794 1.18125 2.62225
C21 C 1.66189 1.26164 2.82499
C22 C 1.72989 1.31948 2.71587
C23 C 1.61860 1.30019 2.40657
C24 C 1.69295 1.36187 2.29226
O25 O 1.61203 1.34735 2.02502
O26 O 1.87948 1.44624 2.52783
H27 H 1.12031 1.32698 1.49666
H28 H 0.71225 1.16380 1.35934
H29 H 0.97021 1.32927 1.92439
H30 H 0.78289 1.15977 0.93562
H31 H 0.61605 1.09800 0.87002
H32 H 0.56136 0.95802 0.79950
H33 H 0.63033 1.00152 1.14674
H34 H 0.80684 1.05191 0.89506
H35 H 1.07951 1.12366 1.25544
H36 H 1.20659 1.18816 2.08412
H37 H 0.93040 1.11233 1.71362
H38 H 1.36642 1.23129 1.81293
H39 H 1.21698 1.09323 2.15305
H40 H 1.42119 1.13332 2.70335
H41 H 1.75151 1.27804 3.06752
H42 H 1.87523 1.38119 2.88226
H43 H 1.90923 1.47896 2.42502
