#------------------------------------------------------------------------------
#$Date: 2023-12-18 11:32:29 +0200 (Mon, 18 Dec 2023) $
#$Revision: 1994 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/48/20004820.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_20004820
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                130.914
_cell_angle_beta                 72.346
_cell_angle_gamma                99.5
_cell_formula_units_Z            2
_cell_length_a                   10.452
_cell_length_b                   11.763
_cell_length_c                   12.217
_cell_volume                     1080.451
_cod_data_source_file            XXV-1_Hofmann.cif
_cod_data_source_block           52_E-875.900_____d_____1.42
_cod_original_cell_volume        1080.4508
_tcod_database_code              20004820
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 1.18515 0.79622 0.99299
N2 N 1.30845 0.69070 1.05118
C3 C 1.43167 0.69865 0.96320
C4 C 1.54894 0.63681 0.93789
H5 H 1.54675 0.58827 0.97802
C6 C 1.66900 0.64373 0.85579
H7 H 1.74846 0.59519 0.83510
C8 C 1.67708 0.71851 0.80151
C9 C 1.55962 0.77695 0.82540
H10 H 1.56185 0.82446 0.78427
C11 C 1.43536 0.77227 0.90657
C12 C 1.30841 0.83602 0.92924
H13 H 1.30418 0.80185 0.83435
H14 H 1.31144 0.94379 0.99510
C15 C 1.14719 0.64641 0.87923
C16 C 1.08107 0.62553 0.78562
H17 H 1.06224 0.71091 0.79786
C18 C 1.03959 0.48775 0.68029
H19 H 0.99699 0.47409 0.61307
C20 C 1.05913 0.36299 0.66672
C21 C 1.12499 0.38691 0.76103
H22 H 1.14052 0.30321 0.75294
C23 C 1.17068 0.52470 0.86733
C24 C 1.24770 0.54462 0.96521
H25 H 1.18877 0.52965 1.03183
H26 H 1.31902 0.46813 0.90172
C27 C 1.20993 0.80512 1.10964
H28 H 1.12667 0.79383 1.16211
H29 H 1.24125 0.90288 1.18019
C30 C 1.80702 0.73350 0.71641
H31 H 1.82469 0.83809 0.76930
H32 H 1.80073 0.68752 0.61823
H33 H 1.87901 0.68413 0.70722
C34 C 1.01083 0.20965 0.54847
H35 H 1.02489 0.13930 0.55939
H36 H 1.06038 0.17433 0.45018
H37 H 0.91683 0.21891 0.56134
O38 O 1.36258 0.54802 0.48100
O39 O 1.58247 0.58266 0.42911
O40 O 1.05594 0.99148 0.82841
O41 O 1.12907 1.20702 0.90218
O42 O 1.73324 1.07102 0.59501
O43 O 1.58868 1.23386 0.66808
N44 N 1.14537 1.07307 0.82989
N45 N 1.61862 1.11837 0.63724
C46 C 1.43273 0.79111 0.57578
C47 C 1.30319 0.85401 0.65971
C48 C 1.28137 1.00547 0.73908
C49 C 1.38217 1.09654 0.73585
C50 C 1.50872 1.02827 0.64888
C51 C 1.53707 0.87844 0.57023
C52 C 1.45820 0.62838 0.48922
H53 H 1.59711 0.47365 0.37664
H54 H 1.22943 0.79502 0.66397
H55 H 1.36648 1.20381 0.79440
H56 H 1.62582 0.83409 0.51085
