#------------------------------------------------------------------------------
#$Date: 2023-12-18 11:30:15 +0200 (Mon, 18 Dec 2023) $
#$Revision: 1992 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/46/20004675.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_20004675
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                49.142002
_cell_angle_beta                 62.084003
_cell_angle_gamma                51.113003
_cell_formula_units_Z            2
_cell_length_a                   7.796
_cell_length_b                   15.108001
_cell_length_c                   14.408
_cell_volume                     994.283
_cod_data_source_file            XXIII-1_Hofmann.cif
_cod_data_source_block           7_E-940.916_____d_____1.29
_cod_original_cell_volume        994.28296
_tcod_database_code              20004675
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 1.24539 0.24149 1.68701
C2 C 1.37565 0.16853 1.78027
C3 C 1.31561 0.22133 1.84820
C4 C 1.13101 0.34411 1.82751
C5 C 1.00313 0.41502 1.73517
C6 C 1.05927 0.36491 1.66596
Cl7 Cl 1.31322 0.18020 1.59743
Cl8 Cl 1.61331 0.01199 1.81188
C9 C 1.07106 0.39955 1.90220
C10 C 1.20170 0.47351 1.84745
C11 C 1.14703 0.59177 1.71754
C12 C 1.28346 0.58263 1.61529
C13 C 1.23280 0.69026 1.49546
C14 C 1.04200 0.81403 1.47344
C15 C 0.90265 0.82277 1.57687
C16 C 0.95643 0.71335 1.69585
N17 N 0.99675 0.92027 1.34998
C18 C 0.85239 1.05986 1.29547
C19 C 0.78218 1.12399 1.35542
C20 C 0.63909 1.26132 1.30299
C21 C 0.56444 1.33722 1.18918
C22 C 0.63659 1.27557 1.12771
C23 C 0.78160 1.13759 1.17800
C24 C 0.85902 1.07370 1.11020
O25 O 0.99641 0.96148 1.13371
O26 O 0.75789 1.15604 1.00692
H27 H 1.41653 0.16538 1.92090
H28 H 0.85703 0.51317 1.71621
H29 H 0.95459 0.42456 1.59360
H30 H 1.10551 0.31807 1.99875
H31 H 0.89182 0.46829 1.90619
H32 H 1.38074 0.40295 1.84949
H33 H 1.16284 0.50731 1.90678
H34 H 1.43418 0.48729 1.62962
H35 H 1.34516 0.67894 1.41682
H36 H 0.74506 0.91468 1.56514
H37 H 0.84427 0.72271 1.77516
H38 H 1.06694 0.88884 1.29132
H39 H 0.84618 1.06747 1.44294
H40 H 0.58627 1.30950 1.35162
H41 H 0.45156 1.44534 1.14777
H42 H 0.57568 1.33975 1.03724
H43 H 0.82118 1.10365 0.97271
