#------------------------------------------------------------------------------
#$Date: 2023-12-18 11:32:29 +0200 (Mon, 18 Dec 2023) $
#$Revision: 1994 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/48/20004825.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_20004825
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                   5.817
_cell_length_b                   19.497
_cell_length_c                   19.031
_cell_volume                     2158.383
_cod_data_source_file            XXV-1_Hofmann.cif
_cod_data_source_block           57_E-874.852_____d_____1.42
_cod_original_cell_volume        2158.3828
_tcod_database_code              20004825
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 1.34168 0.41910 0.29539
N2 N 1.04798 0.34119 0.34001
C3 C 0.98122 0.32597 0.26880
C4 C 0.79047 0.28570 0.25712
H5 H 0.70377 0.26887 0.29646
C6 C 0.72284 0.26937 0.18981
H7 H 0.58482 0.24332 0.18290
C8 C 0.84934 0.29029 0.13182
C9 C 1.03562 0.33111 0.14424
H10 H 1.12109 0.34829 0.10484
C11 C 1.11083 0.34962 0.21108
C12 C 1.31424 0.39503 0.22277
H13 H 1.30153 0.43413 0.19233
H14 H 1.45064 0.37043 0.20969
C15 C 1.19090 0.47626 0.31012
C16 C 1.25398 0.54091 0.28796
H17 H 1.39617 0.54638 0.26304
C18 C 1.12153 0.59649 0.30256
H19 H 1.16444 0.64093 0.28507
C20 C 0.91936 0.59004 0.34271
C21 C 0.86088 0.52531 0.36402
H22 H 0.72268 0.51958 0.39093
C23 C 0.98917 0.46760 0.34899
C24 C 0.91316 0.39667 0.37128
H25 H 0.91897 0.39368 0.42157
H26 H 0.75603 0.39045 0.35706
C27 C 1.28926 0.36189 0.34214
H28 H 1.32797 0.37481 0.38934
H29 H 1.38308 0.32336 0.32939
C30 C 0.78611 0.27133 0.05770
H31 H 0.90927 0.24582 0.03663
H32 H 0.75857 0.31226 0.03093
H33 H 0.64933 0.24369 0.05819
C34 C 0.77427 0.65321 0.35892
H35 H 0.65060 0.64080 0.38977
H36 H 0.71237 0.67136 0.31597
H37 H 0.86869 0.68724 0.38115
O38 O 2.06742 1.17548 0.49325
O39 O 1.80680 1.24064 0.43857
O40 O 1.88002 0.93481 0.53253
O41 O 1.57903 0.89078 0.48531
O42 O 1.14363 1.13480 0.33153
O43 O 1.14702 1.02542 0.31506
N44 N 1.70775 0.93841 0.49622
N45 N 1.21942 1.07761 0.34242
C46 C 1.73572 1.12274 0.44742
C47 C 1.79178 1.06002 0.47738
C48 C 1.65179 1.00445 0.46380
C49 C 1.46132 1.00811 0.42033
C50 C 1.41492 1.07128 0.39089
C51 C 1.54532 1.12889 0.40394
C52 C 1.88447 1.18304 0.46116
H53 H 1.90596 1.28093 0.45115
H54 H 1.92403 1.05465 0.50720
H55 H 1.36102 0.96902 0.41211
H56 H 1.50905 1.17207 0.38281
