#------------------------------------------------------------------------------
#$Date: 2023-12-18 11:32:29 +0200 (Mon, 18 Dec 2023) $
#$Revision: 1994 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/47/20004774.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_20004774
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                30.563007
_cell_angle_beta                 62.916
_cell_angle_gamma                83.38
_cell_formula_units_Z            2
_cell_length_a                   12.26
_cell_length_b                   24.254002
_cell_length_c                   9.992
_cell_volume                     1064.509
_cod_data_source_file            XXV-1_Hofmann.cif
_cod_data_source_block           6_E-888.872_____d_____1.44
_cod_original_cell_volume        1064.5084
_tcod_database_code              20004774
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 2.00984 0.19255 1.76810
N2 N 2.25511 0.41855 1.19537
C3 C 2.25744 0.37936 1.41121
C4 C 2.37121 0.47630 1.23117
H5 H 2.44633 0.56863 0.96539
C6 C 2.37831 0.44234 1.42775
H7 H 2.45516 0.51263 1.29745
C8 C 2.27587 0.30880 1.81046
C9 C 2.16229 0.21450 1.98511
H10 H 2.08663 0.12249 2.25098
C11 C 2.14889 0.24328 1.80085
C12 C 2.02201 0.13782 2.00118
H13 H 1.92538 0.09066 2.20083
H14 H 2.03863 0.07188 2.10807
C15 C 1.92949 0.25062 1.71152
C16 C 1.77003 0.16414 1.98739
H17 H 1.71616 0.06733 2.21115
C18 C 1.68931 0.21428 1.94195
H19 H 1.57844 0.15255 2.14072
C20 C 1.76593 0.35643 1.60683
C21 C 1.92417 0.43988 1.33778
H22 H 1.97898 0.53714 1.10817
C23 C 2.00987 0.39230 1.37742
C24 C 2.18494 0.48816 1.07804
H25 H 2.21985 0.54215 0.86550
H26 H 2.22006 0.54939 1.00537
C27 C 2.16639 0.29729 1.41282
H28 H 2.16004 0.32444 1.27148
H29 H 2.22039 0.25870 1.45686
C30 C 2.28354 0.26664 2.03336
H31 H 2.29990 0.19860 2.16174
H32 H 2.18820 0.22954 2.21019
H33 H 2.36781 0.34526 1.86970
C34 C 1.67292 0.41044 1.56090
H35 H 1.74108 0.50858 1.31181
H36 H 1.62189 0.38318 1.73183
H37 H 1.59712 0.37341 1.61060
O38 O 1.19101 0.62412 2.15005
O39 O 1.00904 0.64828 2.15247
O40 O 1.63910 0.84308 1.14693
O41 O 1.67397 0.98124 0.68511
O42 O 1.10520 0.96754 1.08858
O43 O 1.33972 1.11814 0.57514
N44 N 1.60148 0.90422 0.97922
N45 N 1.23962 1.01202 0.90997
C46 C 1.23645 0.77127 1.64085
C47 C 1.37225 0.79242 1.48407
C48 C 1.45946 0.88321 1.14321
C49 C 1.41951 0.95649 0.94687
C50 C 1.28490 0.93359 1.11149
C51 C 1.19129 0.84172 1.45520
C52 C 1.14135 0.67446 2.00647
H53 H 0.94445 0.57817 2.40642
H54 H 1.40602 0.74534 1.60726
H55 H 1.48005 1.01831 0.71004
H56 H 1.09851 0.82786 1.56274
