#------------------------------------------------------------------------------
#$Date: 2023-12-18 11:32:29 +0200 (Mon, 18 Dec 2023) $
#$Revision: 1994 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/48/20004844.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_20004844
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                124.754
_cell_angle_beta                 67.252
_cell_angle_gamma                112.619
_cell_formula_units_Z            2
_cell_length_a                   8.456
_cell_length_b                   14.669
_cell_length_c                   11.759
_cell_volume                     1078.923
_cod_data_source_file            XXV-1_Hofmann.cif
_cod_data_source_block           76_E-871.632_____d_____1.42
_cod_original_cell_volume        1078.9229
_tcod_database_code              20004844
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 0.82980 0.13859 2.05015
N2 N 0.75815 0.29308 2.06849
C3 C 0.86730 0.26730 1.92903
C4 C 0.89766 0.33806 1.87771
H5 H 0.84706 0.40391 1.93587
C6 C 0.99963 0.31547 1.74421
H7 H 1.02409 0.36812 1.71275
C8 C 1.06869 0.21860 1.65485
C9 C 1.03984 0.15041 1.70821
H10 H 1.09159 0.08508 1.65030
C11 C 0.93899 0.16953 1.84260
C12 C 0.91162 0.09374 1.89830
H13 H 1.02323 0.08011 1.88094
H14 H 0.83852 0.02199 1.84633
C15 C 0.95702 0.22093 2.13625
C16 C 1.06606 0.18283 2.15482
H17 H 1.05533 0.10250 2.10966
C18 C 1.18371 0.25691 2.23848
H19 H 1.26222 0.22922 2.24721
C20 C 1.19400 0.37480 2.31241
C21 C 1.08427 0.41026 2.29209
H22 H 1.09003 0.49032 2.34041
C23 C 0.96558 0.33746 2.20579
C24 C 0.85168 0.38072 2.18209
H25 H 0.76954 0.41569 2.26928
H26 H 0.92566 0.43810 2.15690
C27 C 0.69141 0.19123 2.08230
H28 H 0.62569 0.21101 2.17763
H29 H 0.61297 0.13702 2.01952
C30 C 1.17495 0.18873 1.50651
H31 H 1.11762 0.11669 1.43988
H32 H 1.28983 0.18451 1.49805
H33 H 1.18540 0.24625 1.48678
C34 C 1.32612 0.45633 2.40659
H35 H 1.30978 0.53238 2.45515
H36 H 1.44326 0.45281 2.34902
H37 H 1.30855 0.43500 2.47477
O38 O 1.62805 0.92901 1.07105
O39 O 1.47510 1.03680 1.28391
O40 O 1.74322 0.59496 0.99508
O41 O 1.61839 0.54153 1.15132
O42 O 1.19345 0.90411 1.62292
O43 O 1.16354 0.72720 1.54895
N44 N 1.64569 0.60500 1.10791
N45 N 1.22930 0.81138 1.53559
C46 C 1.50638 0.86627 1.23824
C47 C 1.58961 0.77547 1.15206
C48 C 1.55600 0.69988 1.19718
C49 C 1.43991 0.70904 1.32278
C50 C 1.35831 0.79964 1.40359
C51 C 1.39002 0.87929 1.36557
C52 C 1.54025 0.94825 1.19141
H53 H 1.50621 1.09307 1.25165
H54 H 1.66960 0.76457 1.06296
H55 H 1.41952 0.65665 1.35513
H56 H 1.33157 0.94131 1.42373
