#------------------------------------------------------------------------------
#$Date: 2023-12-18 11:32:29 +0200 (Mon, 18 Dec 2023) $
#$Revision: 1994 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/47/20004788.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_20004788
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                62.630997
_cell_angle_beta                 71.793
_cell_angle_gamma                96.31501
_cell_formula_units_Z            2
_cell_length_a                   10.935
_cell_length_b                   12.208
_cell_length_c                   9.923
_cell_volume                     1065.788
_cod_data_source_file            XXV-1_Hofmann.cif
_cod_data_source_block           20_E-883.613_____d_____1.44
_cod_original_cell_volume        1065.7877
_tcod_database_code              20004788
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 0.80123 1.31611 0.84741
N2 N 0.57817 1.33828 0.95514
C3 C 0.61969 1.37903 1.05332
C4 C 0.52565 1.39692 1.16521
H5 H 0.43377 1.38098 1.17721
C6 C 0.56185 1.43728 1.25989
H7 H 0.49368 1.44462 1.34119
C8 C 0.69468 1.46658 1.24088
C9 C 0.78616 1.44625 1.13154
H10 H 0.87774 1.46135 1.12060
C11 C 0.75505 1.40471 1.03358
C12 C 0.85747 1.38210 0.91633
H13 H 0.90611 1.33179 0.97352
H14 H 0.92089 1.46403 0.82551
C15 C 0.74644 1.17810 0.96432
C16 C 0.83334 1.10382 0.97916
H17 H 0.92825 1.14561 0.91192
C18 C 0.78615 0.97331 1.08339
H19 H 0.84821 0.92323 1.09590
C20 C 0.64662 0.90949 1.17555
C21 C 0.56269 0.98554 1.15843
H22 H 0.46722 0.94427 1.22117
C23 C 0.60738 1.11852 1.05609
C24 C 0.51122 1.19915 1.04604
H25 H 0.45608 1.18094 0.99588
H26 H 0.45292 1.17359 1.15737
C27 C 0.69552 1.36953 0.80794
H28 H 0.66697 1.33654 0.74805
H29 H 0.73208 1.46182 0.73671
C30 C 0.73911 1.51560 1.33727
H31 H 0.80499 1.59930 1.26164
H32 H 0.77789 1.45662 1.40185
H33 H 0.66240 1.52216 1.41031
C34 C 0.59587 0.76282 1.29082
H35 H 0.49907 0.73407 1.33687
H36 H 0.62537 0.73843 1.37939
H37 H 0.63138 0.72368 1.22870
O38 O 1.10654 1.26272 1.61504
O39 O 0.99305 1.37703 1.47949
O40 O 0.95972 0.79462 1.87171
O41 O 0.81017 0.70655 1.82431
O42 O 0.66436 1.16878 1.37363
O43 O 0.66536 0.98266 1.40295
N44 N 0.88139 0.80004 1.80590
N45 N 0.69666 1.06996 1.42514
C46 C 0.93819 1.15511 1.57944
C47 C 0.94903 1.03489 1.67965
C48 C 0.87215 0.92739 1.69807
C49 C 0.78724 0.93443 1.61798
C50 C 0.78162 1.05625 1.51763
C51 C 0.85353 1.16662 1.49779
C52 C 1.02035 1.27193 1.55753
H53 H 1.04606 1.45338 1.47258
H54 H 1.00794 1.02514 1.73617
H55 H 0.73143 0.85794 1.63416
H56 H 0.84764 1.24987 1.42742
