#------------------------------------------------------------------------------
#$Date: 2023-12-18 11:32:29 +0200 (Mon, 18 Dec 2023) $
#$Revision: 1994 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/47/20004791.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_20004791
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                122.52201
_cell_angle_beta                 86.777
_cell_angle_gamma                66.226
_cell_formula_units_Z            2
_cell_length_a                   11.716
_cell_length_b                   10.416
_cell_length_c                   12.207
_cell_volume                     1075.160
_cod_data_source_file            XXV-1_Hofmann.cif
_cod_data_source_block           23_E-882.611_____d_____1.43
_cod_original_cell_volume        1075.1599
_tcod_database_code              20004791
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 1.33412 1.50145 0.18513
N2 N 1.34633 1.61527 0.41579
C3 C 1.38350 1.44591 0.38382
C4 C 1.39426 1.42709 0.48679
H5 H 1.37578 1.52719 0.57845
C6 C 1.43107 1.26668 0.45980
H7 H 1.43327 1.25844 0.53430
C8 C 1.46405 1.11724 0.32731
C9 C 1.45071 1.13888 0.22703
H10 H 1.46828 1.03900 0.13573
C11 C 1.41298 1.29808 0.24868
C12 C 1.39796 1.31762 0.13683
H13 H 1.34665 1.26694 0.09194
H14 H 1.48471 1.25086 0.06869
C15 C 1.19076 1.59184 0.24534
C16 C 1.11837 1.56253 0.15837
H17 H 1.16496 1.48224 0.05985
C18 C 0.98317 1.64880 0.21021
H19 H 0.93433 1.62327 0.14834
C20 C 0.91260 1.77507 0.35443
C21 C 0.98691 1.80157 0.43831
H22 H 0.94102 1.88588 0.53703
C23 C 1.12442 1.71378 0.38918
C24 C 1.20270 1.74217 0.48590
H25 H 1.18552 1.86114 0.53595
H26 H 1.17116 1.72991 0.55219
C27 C 1.38643 1.59243 0.28815
H28 H 1.35561 1.70710 0.31062
H29 H 1.48200 1.52595 0.24853
C30 C 1.50958 0.93828 0.29254
H31 H 1.59748 0.85389 0.22325
H32 H 1.44912 0.89984 0.25780
H33 H 1.51117 0.94687 0.37480
C34 C 0.76079 1.87131 0.41027
H35 H 0.72803 1.95926 0.50927
H36 H 0.73342 1.78721 0.38765
H37 H 0.72544 1.92788 0.36887
O38 O 1.39775 1.71654 1.07944
O39 O 1.31246 1.54964 0.95932
O40 O 1.12456 2.35558 1.32838
O41 O 0.91972 2.47339 1.34498
O42 O 0.84864 1.83107 1.01145
O43 O 0.71796 2.10751 1.18516
N44 N 1.02698 2.34660 1.30567
N45 N 0.82816 1.97652 1.10603
C46 C 1.17450 1.85880 1.09773
C47 C 1.16235 2.02457 1.17563
C48 C 1.03989 2.17165 1.22544
C49 C 0.92799 2.16169 1.20403
C50 C 0.94460 1.99436 1.12795
C51 C 1.06520 1.84241 1.07278
C52 C 1.30517 1.69909 1.04367
H53 H 1.40346 1.44383 0.91981
H54 H 1.23671 2.03866 1.19490
H55 H 0.84267 2.26562 1.23722
H56 H 1.07383 1.72805 1.02036
