#------------------------------------------------------------------------------
#$Date: 2023-12-18 11:32:29 +0200 (Mon, 18 Dec 2023) $
#$Revision: 1994 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/47/20004797.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_20004797
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                115.129
_cell_angle_beta                 82.40101
_cell_angle_gamma                64.777
_cell_formula_units_Z            2
_cell_length_a                   11.072
_cell_length_b                   9.645
_cell_length_c                   13.094001
_cell_volume                     1058.210
_cod_data_source_file            XXV-1_Hofmann.cif
_cod_data_source_block           29_E-880.006_____d_____1.45
_cod_original_cell_volume        1058.2101
_tcod_database_code              20004797
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 1.69444 1.05105 0.47359
N2 N 1.84140 0.72296 0.32984
C3 C 1.96008 0.73823 0.28947
C4 C 2.08384 0.58668 0.19137
H5 H 2.08882 0.47370 0.15072
C6 C 2.20021 0.59545 0.15100
H7 H 2.28322 0.48981 0.07986
C8 C 2.19932 0.75428 0.21062
C9 C 2.07499 0.90394 0.30637
H10 H 2.06984 1.01707 0.34633
C11 C 1.95381 0.90326 0.35048
C12 C 1.81878 1.07018 0.45478
H13 H 1.79379 1.16767 0.44141
H14 H 1.83783 1.10328 0.52823
C15 C 1.62593 1.06904 0.38947
C16 C 1.53274 1.24040 0.41446
H17 H 1.51598 1.34370 0.48693
C18 C 1.46229 1.26428 0.34019
H19 H 1.40081 1.38424 0.35693
C20 C 1.47884 1.11491 0.23745
C21 C 1.57193 0.94645 0.21482
H22 H 1.58593 0.84248 0.14467
C23 C 1.64726 0.91715 0.28706
C24 C 1.75341 0.72806 0.25584
H25 H 1.70154 0.67259 0.26382
H26 H 1.81798 0.65738 0.17195
C27 C 1.74630 0.87255 0.45575
H28 H 1.66455 0.86501 0.47929
H29 H 1.79751 0.85970 0.50806
C30 C 2.32620 0.76744 0.17222
H31 H 2.35873 0.80099 0.23802
H32 H 2.29800 0.85741 0.15116
H33 H 2.40328 0.65173 0.10256
C34 C 1.39784 1.14502 0.15588
H35 H 1.41439 1.03154 0.09445
H36 H 1.43180 1.19405 0.11739
H37 H 1.29634 1.22861 0.20456
O38 O 0.90239 1.72706 0.63382
O39 O 1.13742 1.54021 0.51465
O40 O 0.76667 1.96161 1.06924
O41 O 0.92951 1.91658 1.14541
O42 O 1.49265 1.45806 0.69766
O43 O 1.42463 1.64949 0.88916
N44 N 0.89191 1.90039 1.06043
N45 N 1.40029 1.57788 0.79940
C46 C 1.07198 1.67747 0.72611
C47 C 0.96458 1.77497 0.84073
C48 C 1.00443 1.80032 0.93956
C49 C 1.14620 1.73667 0.92992
C50 C 1.24869 1.64319 0.81442
C51 C 1.21564 1.60993 0.71203
C52 C 1.03134 1.64928 0.61876
H53 H 1.10674 1.51764 0.44341
H54 H 0.86436 1.82401 0.85240
H55 H 1.17369 1.75210 0.99967
H56 H 1.28897 1.54462 0.63303
