#------------------------------------------------------------------------------
#$Date: 2023-12-18 11:32:29 +0200 (Mon, 18 Dec 2023) $
#$Revision: 1994 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/48/20004801.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_20004801
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                98.28901
_cell_angle_beta                 63.959
_cell_angle_gamma                77.906
_cell_formula_units_Z            2
_cell_length_a                   10.127
_cell_length_b                   11.777999
_cell_length_c                   10.455
_cell_volume                     1055.243
_cod_data_source_file            XXV-1_Hofmann.cif
_cod_data_source_block           33_E-879.079_____d_____1.46
_cod_original_cell_volume        1055.2429
_tcod_database_code              20004801
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 0.97590 1.29968 1.45483
N2 N 1.09211 1.09200 1.44205
C3 C 1.23234 1.11930 1.41662
C4 C 1.36090 1.02725 1.38376
H5 H 1.35569 0.94628 1.37704
C6 C 1.49654 1.05002 1.36043
H7 H 1.58610 0.98393 1.33252
C8 C 1.50651 1.16647 1.37542
C9 C 1.37889 1.25637 1.40556
H10 H 1.38467 1.33712 1.41118
C11 C 1.23923 1.23845 1.42912
C12 C 1.10218 1.33882 1.46036
H13 H 1.13518 1.38501 1.39018
H14 H 1.06280 1.39100 1.55697
C15 C 1.00655 1.26021 1.30427
C16 C 0.97934 1.34558 1.23401
H17 H 0.94123 1.42925 1.28659
C18 C 1.00169 1.31272 1.09429
H19 H 0.98640 1.37326 1.04525
C20 C 1.04866 1.19035 1.01868
C21 C 1.07479 1.10755 1.09100
H22 H 1.10821 1.02356 1.04112
C23 C 1.05603 1.13779 1.23181
C24 C 1.09213 1.04316 1.30524
H25 H 1.01947 0.99858 1.32401
H26 H 1.19327 0.98805 1.23768
C27 C 0.95996 1.20116 1.52490
H28 H 0.86859 1.18256 1.53502
H29 H 0.94718 1.22712 1.62208
C30 C 1.65065 1.19552 1.35643
H31 H 1.62953 1.24890 1.44633
H32 H 1.68511 1.23350 1.27750
H33 H 1.72981 1.12232 1.33311
C34 C 1.07187 1.15556 0.86233
H35 H 1.09525 1.06984 0.82992
H36 H 1.15585 1.18004 0.79692
H37 H 0.97912 1.19505 0.86179
O38 O 1.61391 0.88566 0.99405
O39 O 1.40794 0.88270 0.96629
O40 O 1.73930 0.62994 1.27779
O41 O 1.61952 0.50090 1.34537
O42 O 1.15393 0.58398 1.11594
O43 O 1.27285 0.43097 1.15688
N44 N 1.64374 0.57975 1.28380
N45 N 1.25449 0.53219 1.13997
C46 C 1.48451 0.74593 1.08096
C47 C 1.57379 0.70958 1.14610
C48 C 1.55179 0.61714 1.21267
C49 C 1.44740 0.55720 1.21428
C50 C 1.36323 0.59529 1.14600
C51 C 1.37760 0.68902 1.08097
C52 C 1.50679 0.84484 1.00835
H53 H 1.42174 0.95294 0.92324
H54 H 1.64929 0.74732 1.14618
H55 H 1.43047 0.49369 1.26391
H56 H 1.31766 0.71355 1.03445
