#------------------------------------------------------------------------------
#$Date: 2023-12-18 11:32:29 +0200 (Mon, 18 Dec 2023) $
#$Revision: 1994 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/47/20004794.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_20004794
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                94.668
_cell_angle_beta                 67.89299
_cell_angle_gamma                92.795
_cell_formula_units_Z            2
_cell_length_a                   14.325
_cell_length_b                   7.631
_cell_length_c                   10.424
_cell_volume                     1052.013
_cod_data_source_file            XXV-1_Hofmann.cif
_cod_data_source_block           26_E-881.593_____d_____1.46
_cod_original_cell_volume        1052.0128
_tcod_database_code              20004794
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 1.29825 0.33795 1.12437
N2 N 1.30305 0.65676 1.11554
C3 C 1.23150 0.67103 1.25661
C4 C 1.19241 0.83299 1.31452
H5 H 1.21265 0.93352 1.25987
C6 C 1.12471 0.85223 1.44961
H7 H 1.09578 0.96501 1.48609
C8 C 1.09701 0.71156 1.53357
C9 C 1.13511 0.55145 1.47390
H10 H 1.11422 0.45088 1.52839
C11 C 1.20315 0.52411 1.33768
C12 C 1.24257 0.34655 1.27515
H13 H 1.18691 0.26407 1.29583
H14 H 1.28651 0.31070 1.31818
C15 C 1.23042 0.32493 1.05043
C16 C 1.18727 0.16367 1.03333
H17 H 1.20300 0.06398 1.07142
C18 C 1.12565 0.14387 0.96077
H19 H 1.09388 0.03175 0.95305
C20 C 1.10653 0.28638 0.89703
C21 C 1.15033 0.44485 0.91564
H22 H 1.13765 0.54426 0.87418
C23 C 1.21176 0.47029 0.99088
C24 C 1.25537 0.64938 1.01331
H25 H 1.30290 0.68492 0.92606
H26 H 1.20163 0.73224 1.04592
C27 C 1.36111 0.49685 1.09100
H28 H 1.40510 0.48525 0.99510
H29 H 1.40211 0.50780 1.14597
C30 C 1.02636 0.72867 1.68303
H31 H 1.06011 0.69599 1.74125
H32 H 0.96844 0.65306 1.69575
H33 H 1.00527 0.84848 1.70766
C34 C 1.03774 0.26081 0.81519
H35 H 1.03704 0.36709 0.77228
H36 H 0.97057 0.23243 0.87689
H37 H 1.06229 0.16666 0.74496
O38 O 1.59365 0.91428 1.06143
O39 O 1.45451 1.07472 1.15135
O40 O 1.68870 0.59225 1.37746
O41 O 1.58801 0.57677 1.58961
O42 O 1.23183 1.02091 1.62778
O43 O 1.24845 0.79945 1.73278
N44 N 1.60975 0.62557 1.47404
N45 N 1.27883 0.89817 1.63880
C46 C 1.49189 0.89666 1.29769
C47 C 1.56100 0.79371 1.31976
C48 C 1.53645 0.73174 1.44939
C49 C 1.44510 0.76412 1.55728
C50 C 1.37829 0.86465 1.52955
C51 C 1.39970 0.93360 1.40319
C52 C 1.51669 0.96403 1.15892
H53 H 1.47532 1.12377 1.05792
H54 H 1.62493 0.76560 1.24759
H55 H 1.42916 0.72279 1.64912
H56 H 1.35192 1.00295 1.38690
