#------------------------------------------------------------------------------
#$Date: 2023-12-18 11:32:29 +0200 (Mon, 18 Dec 2023) $
#$Revision: 1994 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/48/20004851.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_20004851
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                52.621998
_cell_angle_beta                 98.959
_cell_angle_gamma                74.764
_cell_formula_units_Z            2
_cell_length_a                   8.496
_cell_length_b                   14.309999
_cell_length_c                   12.61
_cell_volume                     1071.484
_cod_data_source_file            XXV-1_Hofmann.cif
_cod_data_source_block           83_E-871.078_____d_____1.43
_tcod_database_code              20004851
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 0.47190 1.04115 0.72733
N2 N 0.67434 1.08917 0.60567
C3 C 0.81908 1.01139 0.74517
C4 C 0.98328 1.00884 0.74961
H5 H 0.99853 1.05966 0.65987
C6 C 1.12545 0.93441 0.88104
H7 H 1.23666 0.93789 0.88105
C8 C 1.11061 0.85535 1.01325
C9 C 0.94623 0.86073 1.00680
H10 H 0.93090 0.81061 1.09655
C11 C 0.79765 0.93488 0.87712
C12 C 0.61901 0.93962 0.87393
H13 H 0.59117 0.95472 0.93477
H14 H 0.62649 0.85512 0.91533
C15 C 0.40846 1.16976 0.68072
C16 C 0.29328 1.20111 0.73221
H17 H 0.25848 1.13656 0.79825
C18 C 0.22564 1.32221 0.68781
H19 H 0.14950 1.34135 0.72780
C20 C 0.26669 1.42085 0.58420
C21 C 0.38126 1.38708 0.53491
H22 H 0.41244 1.45236 0.46521
C23 C 0.45502 1.26426 0.57980
C24 C 0.58664 1.22966 0.52674
H25 H 0.52597 1.28103 0.42403
H26 H 0.67843 1.25377 0.53958
C27 C 0.53801 1.04295 0.62633
H28 H 0.43907 1.09949 0.53326
H29 H 0.58744 0.95544 0.66273
C30 C 1.26448 0.76887 1.15915
H31 H 1.28902 0.67831 1.21558
H32 H 1.23452 0.79470 1.21087
H33 H 1.36871 0.77846 1.14410
C34 C 0.18814 1.55641 0.53509
H35 H 0.22076 1.61398 0.45885
H36 H 0.23403 1.54785 0.61670
H37 H 0.06018 1.59262 0.49895
O38 O 0.88409 1.19611 1.42225
O39 O 1.11312 1.12342 1.38242
O40 O 0.42742 1.65358 1.02685
O41 O 0.42885 1.77052 0.81310
O42 O 1.09549 1.39325 0.89516
O43 O 0.84311 1.55681 0.71345
N44 N 0.49003 1.66855 0.93993
N45 N 0.94134 1.47235 0.84351
C46 C 0.87817 1.33565 1.18605
C47 C 0.72519 1.44074 1.13705
C48 C 0.64966 1.55655 0.99175
C49 C 0.71710 1.57151 0.89205
C50 C 0.86754 1.46357 0.94550
C51 C 0.95119 1.34658 1.09019
C52 C 0.96104 1.21013 1.34173
H53 H 1.16966 1.04178 1.48955
H54 H 0.67188 1.43466 1.20161
H55 H 0.66508 1.65429 0.79046
H56 H 1.05544 1.27333 1.12423
