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#$Date: 2023-12-14 17:25:15 +0200 (Thu, 14 Dec 2023) $
#$Revision: 1949 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/26/20002647.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_20002647
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            'C8 N4 S3'
_space_group_IT_number           169
_space_group_name_Hall           'P 61'
_space_group_name_H-M_alt        'P 61'
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      169
_symmetry_space_group_name_H-M   'P 61'
_audit_creation_date             2015-08-24
_audit_creation_method           'Materials Studio'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                120.0000
_cell_formula_units_Z            6
_cell_length_a                   14.0670
_cell_length_b                   14.0670
_cell_length_c                   8.8946
_cell_volume                     1524.263
_cod_data_source_file            XXII-1_Chadha_Singh.cif
_cod_data_source_block           XXII_17\P61\-\1
_cod_original_sg_symbol_H-M      P61
_tcod_database_code              20002647
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z+1/3
-x+y,-x,z+2/3
-x,-y,z+1/2
y,-x+y,z+5/6
x-y,x,z+1/6
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
C1 C 0.52589 0.65245 0.81865 0.00000 Uiso 1.00
S2 S 0.51550 0.56458 0.96528 0.00000 Uiso 1.00
C3 C 0.52378 0.65019 1.11601 0.00000 Uiso 1.00
C4 C 0.60680 0.76513 1.12140 0.00000 Uiso 1.00
S5 S 0.70184 0.81383 0.96838 0.00000 Uiso 1.00
C6 C 0.60844 0.75942 0.81732 0.00000 Uiso 1.00
C7 C 0.59936 0.82284 1.24396 0.00000 Uiso 1.00
S8 S 0.48237 0.72305 1.34215 0.00000 Uiso 1.00
N9 N 0.44914 0.61874 1.22644 0.00000 Uiso 1.00
C10 C 0.67826 0.93892 1.25576 0.00000 Uiso 1.00
N11 N 0.73825 1.03270 1.26373 0.00000 Uiso 1.00
C12 C 0.61513 0.83085 0.69834 0.00000 Uiso 1.00
N13 N 0.62072 0.88919 0.60215 0.00000 Uiso 1.00
C14 C 0.44069 0.61115 0.70824 0.00000 Uiso 1.00
N15 N 0.36975 0.57619 0.62105 0.00000 Uiso 1.00
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 S2 1.752 .
C1 C6 1.366 .
C1 C14 1.429 .
S2 C3 1.767 .
C3 C4 1.446 .
C3 N9 1.341 .
C4 S5 1.787 .
C4 C7 1.394 .
S5 C6 1.764 .
C6 C12 1.430 .
C7 S8 1.770 .
C7 C10 1.448 .
S8 N9 1.657 .
C10 N11 1.159 .
C12 N13 1.161 .
C14 N15 1.161 .
