#------------------------------------------------------------------------------
#$Date: 2023-12-18 11:32:29 +0200 (Mon, 18 Dec 2023) $
#$Revision: 1994 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/47/20004798.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_20004798
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                58.741997
_cell_angle_beta                 82.159
_cell_angle_gamma                80.95599
_cell_formula_units_Z            2
_cell_length_a                   9.963
_cell_length_b                   10.880999
_cell_length_c                   11.833
_cell_volume                     1080.653
_cod_data_source_file            XXV-1_Hofmann.cif
_cod_data_source_block           30_E-879.876_____d_____1.42
_cod_original_cell_volume        1080.6534
_tcod_database_code              20004798
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 0.56672 1.00957 1.37912
N2 N 0.65793 0.86818 1.27468
C3 C 0.78989 0.91562 1.25876
C4 C 0.89410 0.88012 1.18817
H5 H 0.87712 0.82549 1.14972
C6 C 1.02208 0.92209 1.17213
H7 H 1.09172 0.90059 1.11862
C8 C 1.05195 0.99573 1.23096
C9 C 0.94700 1.03217 1.29868
H10 H 0.96393 1.08768 1.33623
C11 C 0.81552 0.99355 1.31721
C12 C 0.70257 1.03661 1.39076
H13 H 0.70235 1.13774 1.35895
H14 H 0.72045 0.98448 1.48290
C15 C 0.51160 1.12155 1.25528
C16 C 0.45371 1.25082 1.24408
H17 H 0.45185 1.26359 1.31867
C18 C 0.39670 1.35744 1.13117
H19 H 0.36016 1.44846 1.12350
C20 C 0.39116 1.33737 1.02359
C21 C 0.44933 1.20808 1.03738
H22 H 0.44785 1.19244 0.96488
C23 C 0.51035 1.09856 1.14971
C24 C 0.57814 0.95957 1.15860
H25 H 0.50984 0.90689 1.15794
H26 H 0.63897 0.98368 1.08125
C27 C 0.57914 0.86965 1.38762
H28 H 0.48954 0.84416 1.39315
H29 H 0.62192 0.79788 1.46727
C30 C 1.19160 1.03855 1.22000
H31 H 1.22458 0.99401 1.30670
H32 H 1.18727 1.14172 1.17853
H33 H 1.25245 1.00717 1.16743
C34 C 0.32574 1.45812 0.89820
H35 H 0.32340 1.42461 0.83785
H36 H 0.37805 1.53961 0.85706
H37 H 0.23461 1.48622 0.92086
O38 O 0.55657 1.37239 1.66075
O39 O 0.66206 1.50803 1.46288
O40 O 0.78689 1.23530 2.05387
O41 O 0.96905 1.32862 2.03516
O42 O 1.06692 1.71749 1.43407
O43 O 1.11327 1.72270 1.60415
N44 N 0.87535 1.31510 1.98848
N45 N 1.05329 1.67837 1.55141
C46 C 0.76071 1.46149 1.65170
C47 C 0.76529 1.38261 1.78857
C48 C 0.86858 1.39985 1.84430
C49 C 0.96579 1.49477 1.77010
C50 C 0.95560 1.57244 1.63469
C51 C 0.85669 1.55707 1.57335
C52 C 0.65020 1.44490 1.58988
H53 H 0.58912 1.49001 1.42405
H54 H 0.69905 1.31671 1.84453
H55 H 1.03980 1.50423 1.80994
H56 H 0.85210 1.61233 1.47921
