#------------------------------------------------------------------------------
#$Date: 2023-12-18 11:32:29 +0200 (Mon, 18 Dec 2023) $
#$Revision: 1994 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/47/20004777.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_20004777
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                103.961
_cell_angle_beta                 53.712
_cell_angle_gamma                145.232
_cell_formula_units_Z            2
_cell_length_a                   12.621
_cell_length_b                   11.071
_cell_length_c                   19.686
_cell_volume                     1069.926
_cod_data_source_file            XXV-1_Hofmann.cif
_cod_data_source_block           9_E-888.223_____d_____1.44
_tcod_database_code              20004777
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 1.09922 1.55084 0.79239
N2 N 0.83542 1.15822 0.80004
C3 C 1.07038 1.27550 0.72602
C4 C 1.05677 1.14550 0.68753
H5 H 0.89197 0.97987 0.70986
C6 C 1.27648 1.25027 0.61749
H7 H 1.26459 1.15977 0.58916
C8 C 1.51497 1.48470 0.58659
C9 C 1.52627 1.61271 0.62419
H10 H 1.69166 1.77895 0.60124
C11 C 1.31116 1.51683 0.69454
C12 C 1.33120 1.66326 0.73337
H13 H 1.48430 1.82781 0.67801
H14 H 1.35719 1.68117 0.77421
C15 C 1.10362 1.60217 0.72903
C16 C 1.25989 1.83226 0.68642
H17 H 1.36287 1.95329 0.69953
C18 C 1.26389 1.88612 0.62897
H19 H 1.37940 2.04972 0.59749
C20 C 1.10205 1.70561 0.61381
C21 C 0.94893 1.47889 0.65697
H22 H 0.83872 1.35363 0.64693
C23 C 0.94385 1.41963 0.71419
C24 C 0.77929 1.16994 0.75723
H25 H 0.59561 1.04068 0.80657
H26 H 0.81524 1.13874 0.70473
C27 C 0.86363 1.28140 0.85581
H28 H 0.71083 1.20864 0.90160
H29 H 0.87040 1.25121 0.89379
C30 C 1.75632 1.60137 0.51318
H31 H 1.80926 1.63245 0.54365
H32 H 1.89755 1.75639 0.45596
H33 H 1.71614 1.48925 0.49291
C34 C 1.10824 1.76952 0.54967
H35 H 0.97701 1.62329 0.55135
H36 H 1.27993 1.89867 0.48223
H37 H 1.07194 1.82711 0.57505
O38 O 2.15137 1.74197 0.92264
O39 O 1.71395 1.36963 1.05243
O40 O 2.49430 2.37434 0.74820
O41 O 2.23647 2.31183 0.80811
O42 O 1.15778 1.25758 1.18307
O43 O 1.34025 1.58552 1.13963
N44 N 2.27871 2.24789 0.81111
N45 N 1.34887 1.48008 1.12929
C46 C 1.88456 1.68805 0.97835
C47 C 2.09747 1.92237 0.89889
C48 C 2.05594 2.00269 0.89561
C49 C 1.81313 1.86270 0.96917
C50 C 1.60878 1.63296 1.04741
C51 C 1.63713 1.54052 1.05338
C52 C 1.92530 1.59864 0.98343
H53 H 1.74615 1.31096 1.05153
H54 H 2.27081 2.02804 0.84661
H55 H 1.78432 1.91859 0.96534
H56 H 1.49188 1.38044 1.10851
