#------------------------------------------------------------------------------
#$Date: 2023-12-18 11:32:29 +0200 (Mon, 18 Dec 2023) $
#$Revision: 1994 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/48/20004826.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_20004826
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                79.892
_cell_angle_beta                 60.434
_cell_angle_gamma                47.664005
_cell_formula_units_Z            2
_cell_length_a                   12.328
_cell_length_b                   13.246
_cell_length_c                   10.558
_cell_volume                     1075.036
_cod_data_source_file            XXV-1_Hofmann.cif
_cod_data_source_block           58_E-874.735_____d_____1.43
_cod_original_cell_volume        1075.0364
_tcod_database_code              20004826
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 1.68064 1.53263 1.56424
N2 N 1.75652 1.66094 1.56679
C3 C 1.57750 1.78363 1.66194
C4 C 1.52883 1.90883 1.69614
H5 H 1.61447 1.91289 1.65519
C6 C 1.35907 2.02799 1.78815
H7 H 1.32764 2.11513 1.80604
C8 C 1.23261 2.02472 1.85450
C9 C 1.28263 1.90045 1.81745
H10 H 1.19670 1.89686 1.85762
C11 C 1.45206 1.77710 1.72427
C12 C 1.50216 1.64315 1.68472
H13 H 1.42799 1.66369 1.65530
H14 H 1.48439 1.60723 1.77269
C15 C 1.70138 1.55597 1.41815
C16 C 1.65550 1.51740 1.35525
H17 H 1.61025 1.47643 1.41024
C18 C 1.67782 1.53309 1.21622
H19 H 1.64078 1.50942 1.17561
C20 C 1.75358 1.58512 1.13014
C21 C 1.79791 1.62255 1.19527
H22 H 1.84838 1.65946 1.13923
C23 C 1.77408 1.61047 1.33731
C24 C 1.81885 1.65835 1.40714
H25 H 1.94076 1.59857 1.35242
H26 H 1.76808 1.75241 1.39725
C27 C 1.78710 1.53351 1.58781
H28 H 1.90524 1.45328 1.51883
H29 H 1.76550 1.52475 1.68784
C30 C 1.04686 2.15114 1.96006
H31 H 1.00844 2.13126 2.05605
H32 H 0.98004 2.17341 1.91972
H33 H 1.03338 2.22992 1.97184
C34 C 1.77858 1.60084 0.97388
H35 H 1.83999 1.62986 0.92731
H36 H 1.66878 1.67040 0.98189
H37 H 1.84259 1.51212 0.91418
O38 O 2.46429 0.63578 1.03219
O39 O 2.25352 0.63885 1.14360
O40 O 2.31019 1.07675 1.11821
O41 O 2.05371 1.25878 1.28277
O42 O 1.68445 1.05222 1.51723
O43 O 1.65252 1.20784 1.61196
N44 N 2.16263 1.13668 1.21465
N45 N 1.73428 1.10640 1.51662
C46 C 2.18525 0.84388 1.20349
C47 C 2.23366 0.91859 1.17074
C48 C 2.11320 1.05653 1.25042
C49 C 1.94760 1.12256 1.36389
C50 C 1.90650 1.04322 1.39391
C51 C 2.02020 0.90622 1.31555
C52 C 2.31302 0.69531 1.11948
H53 H 2.34118 0.54039 1.08067
H54 H 2.34781 0.87682 1.09429
H55 H 1.86252 1.22066 1.41755
H56 H 1.98816 0.85370 1.33876
