#------------------------------------------------------------------------------
#$Date: 2023-12-18 11:32:29 +0200 (Mon, 18 Dec 2023) $
#$Revision: 1994 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/48/20004829.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_20004829
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                   11.998
_cell_length_b                   17.775
_cell_length_c                   10.125
_cell_volume                     2159.303
_cod_data_source_file            XXV-1_Hofmann.cif
_cod_data_source_block           61_E-874.301_____d_____1.42
_cod_original_cell_volume        2159.3025
_tcod_database_code              20004829
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 0.81548 1.14346 2.01829
N2 N 0.87513 1.20580 1.81571
C3 C 0.76020 1.21245 1.77625
C4 C 0.73565 1.23952 1.65215
H5 H 0.79530 1.25293 1.59344
C6 C 0.62675 1.24750 1.61143
H7 H 0.61175 1.26391 1.52296
C8 C 0.53839 1.23176 1.69545
C9 C 0.56414 1.20380 1.81726
H10 H 0.50441 1.18991 1.87545
C11 C 0.67258 1.19406 1.86325
C12 C 0.69781 1.16252 1.99676
H13 H 0.65350 1.11814 2.00971
H14 H 0.67598 1.19863 2.06236
C15 C 0.84309 1.07171 1.95956
C16 C 0.81529 1.00664 2.02596
H17 H 0.77786 1.01053 2.10941
C18 C 0.84272 0.93801 1.97673
H19 H 0.82002 0.89310 2.02227
C20 C 0.90354 0.93134 1.85837
C21 C 0.93006 0.99681 1.79455
H22 H 0.97065 0.99363 1.71306
C23 C 0.90167 1.06736 1.84051
C24 C 0.92892 1.13809 1.76400
H25 H 1.00827 1.14474 1.76250
H26 H 0.90418 1.13146 1.67449
C27 C 0.88308 1.20294 1.95961
H28 H 0.95950 1.19508 1.98398
H29 H 0.85992 1.25051 1.99503
C30 C 0.41851 1.24248 1.65643
H31 H 0.38381 1.27804 1.71476
H32 H 0.38005 1.19521 1.66171
H33 H 0.41506 1.26111 1.56742
C34 C 0.93417 0.85375 1.80547
H35 H 0.98047 0.85904 1.72875
H36 H 0.86742 0.82700 1.78219
H37 H 0.97380 0.82634 1.87229
O38 O 0.64946 0.35673 0.99814
O39 O 0.78834 0.39385 0.86624
O40 O 0.69880 0.38659 1.47317
O41 O 0.83902 0.44798 1.54894
O42 O 1.09600 0.53481 1.04797
O43 O 1.07735 0.58386 1.24142
N44 N 0.78418 0.42287 1.45875
N45 N 1.04963 0.54039 1.15442
C46 C 0.80301 0.41922 1.09251
C47 C 0.76435 0.40673 1.21986
C48 C 0.82346 0.43692 1.32404
C49 C 0.91796 0.48056 1.30703
C50 C 0.95202 0.49238 1.17854
C51 C 0.89789 0.46213 1.07089
C52 C 0.74044 0.38748 0.97916
H53 H 0.74647 0.36913 0.79221
H54 H 0.69828 0.37764 1.23671
H55 H 0.96036 0.50042 1.38109
H56 H 0.92341 0.47125 0.98284
