#------------------------------------------------------------------------------
#$Date: 2023-12-18 11:30:15 +0200 (Mon, 18 Dec 2023) $
#$Revision: 1992 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/47/20004705.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_20004705
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                85.96499
_cell_angle_beta                 62.795998
_cell_angle_gamma                102.83201
_cell_formula_units_Z            2
_cell_length_a                   13.07
_cell_length_b                   12.751001
_cell_length_c                   7.14
_cell_volume                     1011.390
_cod_data_source_file            XXIII-1_Hofmann.cif
_cod_data_source_block           37_E-923.827_____d_____1.27
_cod_original_cell_volume        1011.39014
_tcod_database_code              20004705
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 0.16500 0.48036 1.30233
C2 C 0.15341 0.45974 1.12058
C3 C 0.22734 0.53373 0.92598
C4 C 0.31272 0.62788 0.90364
C5 C 0.32349 0.64702 1.08478
C6 C 0.25090 0.57481 1.28071
Cl7 Cl 0.07367 0.38995 1.55364
Cl8 Cl 0.04670 0.34215 1.13602
C9 C 0.39113 0.70741 0.69015
C10 C 0.32619 0.79015 0.65754
C11 C 0.29787 0.85944 0.82858
C12 C 0.18472 0.83340 1.00883
C13 C 0.15838 0.89567 1.16858
C14 C 0.24557 0.98930 1.15097
C15 C 0.36042 1.01486 0.96991
C16 C 0.38469 0.95083 0.81293
N17 N 0.21475 1.04959 1.31820
C18 C 0.26898 1.15603 1.33229
C19 C 0.34466 1.23753 1.14621
C20 C 0.39910 1.34253 1.15784
C21 C 0.37831 1.36812 1.35616
C22 C 0.30156 1.28909 1.54157
C23 C 0.24500 1.18288 1.53477
C24 C 0.16209 1.09983 1.73501
O25 O 0.09861 1.01007 1.75992
O26 O 0.15889 1.13196 1.91362
H27 H 0.21874 0.51855 0.78342
H28 H 0.38979 0.72160 1.07176
H29 H 0.26195 0.59352 1.41952
H30 H 0.41594 0.66187 0.55774
H31 H 0.47678 0.75286 0.67838
H32 H 0.24369 0.74504 0.65796
H33 H 0.38285 0.84364 0.49696
H34 H 0.11461 0.76091 1.02662
H35 H 0.06758 0.87224 1.30917
H36 H 0.43389 1.08340 0.95388
H37 H 0.47537 0.97241 0.67322
H38 H 0.14709 1.00448 1.45921
H39 H 0.35855 1.22104 0.98817
H40 H 0.45807 1.40515 1.00990
H41 H 0.42118 1.45069 1.36573
H42 H 0.28649 1.31338 1.69502
H43 H 0.10337 1.07221 2.02901
