#------------------------------------------------------------------------------
#$Date: 2023-12-18 11:32:29 +0200 (Mon, 18 Dec 2023) $
#$Revision: 1994 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/47/20004793.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_20004793
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                52.923996
_cell_angle_beta                 38.71301
_cell_angle_gamma                33.730003
_cell_formula_units_Z            2
_cell_length_a                   20.772
_cell_length_b                   10.481
_cell_length_c                   14.339
_cell_volume                     1074.557
_cod_data_source_file            XXV-1_Hofmann.cif
_cod_data_source_block           25_E-881.705_____d_____1.43
_cod_original_cell_volume        1074.556
_tcod_database_code              20004793
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 1.55152 0.28079 0.80885
N2 N 1.49536 0.62724 0.69964
C3 C 1.38306 0.74100 0.84795
C4 C 1.29216 0.97258 0.86625
H5 H 1.30400 1.05520 0.78039
C6 C 1.18466 1.08668 1.00602
H7 H 1.11917 1.24981 1.01690
C8 C 1.16852 0.97078 1.13150
C9 C 1.25776 0.74236 1.11190
H10 H 1.24502 0.66049 1.19805
C11 C 1.36742 0.61880 0.97357
C12 C 1.46216 0.36924 0.95640
H13 H 1.39877 0.34827 1.03286
H14 H 1.52876 0.27788 0.97294
C15 C 1.46280 0.34560 0.79889
C16 C 1.43500 0.21944 0.86317
H17 H 1.47478 0.09205 0.91353
C18 C 1.35631 0.26914 0.85249
H19 H 1.33424 0.18389 0.90148
C20 C 1.30477 0.44645 0.77128
C21 C 1.33393 0.56883 0.70862
H22 H 1.29873 0.69189 0.65385
C23 C 1.41108 0.52578 0.71971
C24 C 1.43565 0.67147 0.65365
H25 H 1.50092 0.64615 0.54602
H26 H 1.34134 0.83196 0.68645
C27 C 1.61064 0.37659 0.69433
H28 H 1.68079 0.30292 0.59702
H29 H 1.66305 0.34148 0.70725
C30 C 1.05642 1.08712 1.28477
H31 H 1.10707 1.01292 1.31833
H32 H 0.98894 1.07605 1.35441
H33 H 1.00131 1.24755 1.27947
C34 C 1.21764 0.49806 0.75980
H35 H 1.19808 0.61378 0.69427
H36 H 1.12477 0.55396 0.85797
H37 H 1.27525 0.35878 0.72006
O38 O 0.93590 0.12394 0.91088
O39 O 0.99064 0.20370 0.94166
O40 O 1.06674 0.20605 0.42511
O41 O 1.20048 0.26829 0.23924
O42 O 1.29871 0.32854 0.51309
O43 O 1.42406 0.22404 0.29091
N44 N 1.13689 0.23578 0.36870
N45 N 1.32517 0.27141 0.42666
C46 C 1.07476 0.20506 0.70186
C47 C 1.06894 0.20385 0.61232
C48 C 1.14467 0.23290 0.46313
C49 C 1.22900 0.25759 0.39800
C50 C 1.23329 0.25385 0.49098
C51 C 1.15697 0.23110 0.64159
C52 C 0.99456 0.17325 0.86240
H53 H 0.93040 0.19080 1.05106
H54 H 1.01351 0.18422 0.65182
H55 H 1.27970 0.28245 0.29347
H56 H 1.16193 0.22917 0.70343
