#------------------------------------------------------------------------------
#$Date: 2023-12-18 11:32:29 +0200 (Mon, 18 Dec 2023) $
#$Revision: 1994 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/48/20004854.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_20004854
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            'C24 H22 N4 O6'
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   16.349
_cell_length_b                   11.002
_cell_length_c                   11.817
_cell_volume                     2125.544
_cod_data_source_file            XXV-1_Hofmann.cif
_cod_data_source_block           86_E-870.766_____d_____1.45
_tcod_database_code              20004854
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 -x,1/2+y,1/2-z
4 1/2+x,1/2-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N 0.76597 0.52495 0.74519
N2 N 0.69383 0.71894 0.74730
C3 C 0.74115 0.75747 0.65094
C4 C 0.73386 0.87543 0.61325
H5 H 0.69798 0.93046 0.65218
C6 C 0.77739 0.91523 0.52058
H7 H 0.77355 0.99889 0.49836
C8 C 0.82711 0.83701 0.45930
C9 C 0.83472 0.72100 0.49890
H10 H 0.87107 0.66637 0.46035
C11 C 0.79270 0.67613 0.59251
C12 C 0.80315 0.54887 0.63431
H13 H 0.86058 0.53110 0.63849
H14 H 0.77930 0.49426 0.58022
C15 C 0.81755 0.56802 0.83610
C16 C 0.88322 0.49806 0.86952
H17 H 0.89331 0.42259 0.83131
C18 C 0.93183 0.53288 0.95692
H19 H 0.97873 0.48489 0.97718
C20 C 0.91505 0.63964 1.01838
C21 C 0.84951 0.70732 0.98343
H22 H 0.83732 0.78105 1.02342
C23 C 0.79981 0.67579 0.89369
C24 C 0.72994 0.75585 0.85521
H25 H 0.68876 0.75723 0.91303
H26 H 0.75028 0.83723 0.84623
C27 C 0.68698 0.58655 0.74847
H28 H 0.65854 0.56214 0.81579
H29 H 0.65509 0.56127 0.68448
C30 C 0.87314 0.87578 0.35520
H31 H 0.85582 0.82791 0.29167
H32 H 0.93073 0.86455 0.36714
H33 H 0.86224 0.96011 0.34028
C34 C 0.97006 0.67649 1.11673
H35 H 0.94784 0.74701 1.15333
H36 H 1.02384 0.69475 1.08873
H37 H 0.97318 0.61079 1.16999
O38 O 0.78350 1.13748 0.64277
O39 O 0.79683 1.28229 0.77413
O40 O 0.95287 0.77490 0.67906
O41 O 1.02420 0.74584 0.82921
O42 O 0.95551 1.20308 1.11049
O43 O 0.98654 1.01750 1.15025
N44 N 0.97681 0.80479 0.77274
N45 N 0.96328 1.09640 1.08549
C46 C 0.86758 1.09943 0.80054
C47 C 0.89482 0.99000 0.75583
C48 C 0.94674 0.91934 0.82020
C49 C 0.97126 0.95131 0.92832
C50 C 0.94149 1.05991 0.96973
C51 C 0.89112 1.13555 0.90824
C52 C 0.81150 1.17650 0.73286
H53 H 0.76153 1.33438 0.72435
H54 H 0.87866 0.96302 0.68172
H55 H 1.00912 0.90214 0.97228
H56 H 0.87141 1.21039 0.93910
