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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/20/00/26/20002698.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_20002698
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           130
_space_group_name_Hall           'P 4ab 2n -1ab'
_space_group_name_H-M_alt        'P 4/n c c :1'
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      130
_symmetry_space_group_name_H-M   'P 4/n c c :1'
_audit_creation_date             2015-08-24
_audit_creation_method           'Materials Studio'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            16
_cell_length_a                   17.7049
_cell_length_b                   17.7049
_cell_length_c                   12.7861
_cell_volume                     4007.975
_cod_data_source_file            XXII-1_Chadha_Singh.cif
_cod_data_source_block           XXII_68\P4-NCC\-\1
_cod_original_sg_symbol_H-M      P4/NCC
_tcod_database_code              20002698
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-y+1/2,x+1/2,z
y+1/2,-x+1/2,z
-x+1/2,y+1/2,-z+1/2
x+1/2,-y+1/2,-z+1/2
y,x,-z+1/2
-y,-x,-z+1/2
-x+1/2,-y+1/2,-z
x+1/2,y+1/2,-z
y,-x,-z
-y,x,-z
x,-y,z+1/2
-x,y,z+1/2
-y+1/2,-x+1/2,z+1/2
y+1/2,x+1/2,z+1/2
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 0.36936 0.81700 0.11281 0.00000 Uiso 1.00
S2 S 0.37667 0.72014 0.14064 0.00000 Uiso 1.00
C3 C 0.42458 0.69069 0.02591 0.00000 Uiso 1.00
C4 C 0.40276 0.71655 -0.07684 0.00000 Uiso 1.00
S5 S 0.32368 0.77860 -0.08398 0.00000 Uiso 1.00
C6 C 0.34686 0.84210 0.01672 0.00000 Uiso 1.00
C7 C 0.44580 0.68821 -0.15930 0.00000 Uiso 1.00
S8 S 0.51289 0.62965 -0.09683 0.00000 Uiso 1.00
N9 N 0.48408 0.64344 0.02530 0.00000 Uiso 1.00
C10 C 0.42204 0.70653 -0.26466 0.00000 Uiso 1.00
N11 N 0.39876 0.71698 -0.34821 0.00000 Uiso 1.00
C12 C 0.34229 0.92151 -0.00313 0.00000 Uiso 1.00
N13 N 0.33747 0.98596 -0.01826 0.00000 Uiso 1.00
C14 C 0.38690 0.87027 0.19312 0.00000 Uiso 1.00
N15 N 0.39968 0.91346 0.25889 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 1.756 .
C1 C6 1.366 .
C1 C14 1.428 .
S2 C3 1.773 .
C3 C4 1.444 .
C3 N9 1.345 .
C4 S5 1.782 .
C4 C7 1.394 .
S5 C6 1.758 .
C6 C12 1.431 .
C7 S8 1.767 .
C7 C10 1.448 .
S8 N9 1.661 .
C10 N11 1.160 .
C12 N13 1.161 .
C14 N15 1.159 .
