#------------------------------------------------------------------------------
#$Date: 2023-12-18 11:32:29 +0200 (Mon, 18 Dec 2023) $
#$Revision: 1994 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/48/20004847.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_20004847
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           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                68.01
_cell_angle_beta                 94.432
_cell_angle_gamma                63.769997
_cell_formula_units_Z            2
_cell_length_a                   11.293
_cell_length_b                   8.704
_cell_length_c                   13.704
_cell_volume                     1071.625
_cod_data_source_file            XXV-1_Hofmann.cif
_cod_data_source_block           79_E-871.480_____d_____1.43
_cod_original_cell_volume        1071.6255
_tcod_database_code              20004847
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N 1.19405 1.28212 1.22070
N2 N 0.98270 1.28028 1.24402
C3 C 0.95465 1.41416 1.28884
C4 C 0.84467 1.46200 1.33158
H5 H 0.78912 1.40439 1.33178
C6 C 0.81363 1.59118 1.37399
H7 H 0.73962 1.61702 1.40687
C8 C 0.88787 1.68350 1.37085
C9 C 0.99792 1.63206 1.32992
H10 H 1.05393 1.68875 1.33053
C11 C 1.03463 1.50142 1.28676
C12 C 1.15675 1.44679 1.24366
H13 H 1.23451 1.41760 1.29620
H14 H 1.13779 1.55555 1.17685
C15 C 1.27201 1.10181 1.32030
C16 C 1.41096 1.02835 1.36244
H17 H 1.45254 1.09910 1.32484
C18 C 1.48934 0.85644 1.45380
H19 H 1.58520 0.80969 1.48397
C20 C 1.43189 0.74512 1.50625
C21 C 1.29380 0.82142 1.46270
H22 H 1.25210 0.74889 1.49765
C23 C 1.21065 0.99720 1.37126
C24 C 1.05733 1.07936 1.32854
H25 H 1.04328 1.00084 1.30065
H26 H 1.01889 1.07300 1.38913
C27 C 1.06663 1.30158 1.16966
H28 H 1.08960 1.20567 1.14450
H29 H 1.01317 1.42580 1.10678
C30 C 0.85391 1.83077 1.41244
H31 H 0.83225 1.95136 1.35352
H32 H 0.93170 1.78758 1.47048
H33 H 0.77574 1.84743 1.44009
C34 C 1.52205 0.55189 1.60820
H35 H 1.46961 0.48986 1.63009
H36 H 1.55312 0.57231 1.66701
H37 H 1.60025 0.47198 1.59166
O38 O 1.15686 1.83135 1.11766
O39 O 1.09158 2.10575 0.96802
O40 O 1.61315 1.28196 1.20747
O41 O 1.75558 1.31744 1.11907
O42 O 1.42378 2.17024 0.78014
O43 O 1.63998 1.96451 0.86372
N44 N 1.64503 1.37948 1.13732
N45 N 1.51807 2.01743 0.85226
C46 C 1.31845 1.85092 1.02237
C47 C 1.41510 1.65710 1.08726
C48 C 1.54340 1.58455 1.07042
C49 C 1.58106 1.69732 0.99361
C50 C 1.48222 1.88964 0.93241
C51 C 1.35137 1.96902 0.94377
C52 C 1.18010 1.93187 1.03946
H53 H 0.99732 2.15408 0.97882
H54 H 1.39451 1.57337 1.14272
H55 H 1.67080 1.64431 0.98079
H56 H 1.28486 2.10292 0.90016
