#------------------------------------------------------------------------------
#$Date: 2023-12-18 11:32:29 +0200 (Mon, 18 Dec 2023) $
#$Revision: 1994 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/47/20004786.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_20004786
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                83.663
_cell_angle_beta                 83.869
_cell_angle_gamma                36.414997
_cell_formula_units_Z            2
_cell_length_a                   14.62
_cell_length_b                   8.866
_cell_length_c                   13.95
_cell_volume                     1066.354
_cod_data_source_file            XXV-1_Hofmann.cif
_cod_data_source_block           18_E-884.221_____d_____1.44
_tcod_database_code              20004786
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 1.40979 0.55487 0.74173
N2 N 1.28705 0.51185 0.84729
C3 C 1.15144 0.70867 0.79007
C4 C 1.02136 0.79831 0.82039
H5 H 1.02243 0.73016 0.87947
C6 C 0.89007 0.98429 0.76704
H7 H 0.79919 1.05015 0.79133
C8 C 0.88632 1.07951 0.67930
C9 C 1.01529 0.99177 0.65110
H10 H 1.01362 1.06146 0.59238
C11 C 1.15071 0.80551 0.70245
C12 C 1.28935 0.71571 0.66999
H13 H 1.25701 0.86143 0.65296
H14 H 1.33336 0.62088 0.61296
C15 C 1.37293 0.70626 0.81278
C16 C 1.40078 0.82233 0.78983
H17 H 1.44346 0.80062 0.72706
C18 C 1.37267 0.95964 0.85530
H19 H 1.38856 1.04536 0.83738
C20 C 1.31879 0.98086 0.94965
C21 C 1.29217 0.86377 0.97047
H22 H 1.25412 0.87752 1.03408
C23 C 1.31673 0.72688 0.90515
C24 C 1.27995 0.60899 0.93017
H25 H 1.34900 0.47519 0.97840
H26 H 1.17693 0.73676 0.95748
C27 C 1.42316 0.38231 0.78841
H28 H 1.51126 0.25991 0.82860
H29 H 1.44019 0.29237 0.73983
C30 C 0.74723 1.27541 0.61721
H31 H 0.77335 1.20764 0.55555
H32 H 0.71278 1.42450 0.60842
H33 H 0.66626 1.31955 0.64820
C34 C 1.28915 1.13433 1.02217
H35 H 1.26137 1.11829 1.08404
H36 H 1.20654 1.31018 1.00067
H37 H 1.38090 1.07120 1.02736
O38 O 1.42062 0.82127 0.50753
O39 O 1.51829 0.90111 0.42368
O40 O 0.88225 1.41240 0.46195
O41 O 0.75557 1.70615 0.34997
O42 O 1.22474 1.55821 0.17048
O43 O 1.03034 1.70273 0.11741
N44 N 0.87181 1.52537 0.39458
N45 N 1.12747 1.58753 0.17712
C46 C 1.26816 1.15882 0.39077
C47 C 1.14023 1.23790 0.41753
C48 C 1.00800 1.43819 0.36569
C49 C 0.99844 1.55962 0.28687
C50 C 1.12938 1.47141 0.26216
C51 C 1.26338 1.27636 0.31269
C52 C 1.41160 0.94324 0.44535
H53 H 1.61141 0.76134 0.46446
H54 H 1.14177 1.15748 0.47096
H55 H 0.90390 1.70383 0.25187
H56 H 1.35244 1.21915 0.29393
