#------------------------------------------------------------------------------
#$Date: 2023-12-18 11:32:29 +0200 (Mon, 18 Dec 2023) $
#$Revision: 1994 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/48/20004839.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_20004839
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                30.826
_cell_angle_beta                 67.578
_cell_angle_gamma                77.7
_cell_formula_units_Z            2
_cell_length_a                   10.077
_cell_length_b                   20.215
_cell_length_c                   11.299
_cell_volume                     1057.952
_cod_data_source_file            XXV-1_Hofmann.cif
_cod_data_source_block           71_E-872.488_____d_____1.45
_cod_original_cell_volume        1057.9523
_tcod_database_code              20004839
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 0.67210 1.02915 2.14119
N2 N 0.68806 1.14589 1.76764
C3 C 0.84154 1.20650 1.64586
C4 C 0.91822 1.30262 1.39601
H5 H 0.86815 1.32863 1.30618
C6 C 1.06555 1.36174 1.27389
H7 H 1.11523 1.43176 1.09766
C8 C 1.14316 1.32273 1.40018
C9 C 1.06495 1.22898 1.64652
H10 H 1.11492 1.20381 1.73550
C11 C 0.91578 1.16664 1.77883
C12 C 0.83310 1.06534 2.04793
H13 H 0.85427 1.09887 2.06816
H14 H 0.86878 0.98615 2.15033
C15 C 0.60389 1.12736 2.06503
C16 C 0.57876 1.12465 2.19807
H17 H 0.60768 1.05789 2.33760
C18 C 0.51067 1.21217 2.13859
H19 H 0.49765 1.21148 2.22848
C20 C 0.45946 1.30564 1.94418
C21 C 0.48583 1.30612 1.81530
H22 H 0.45308 1.36976 1.68051
C23 C 0.55712 1.22031 1.86770
C24 C 0.58906 1.22788 1.71380
H25 H 0.49728 1.20307 1.74074
H26 H 0.63539 1.31863 1.53891
C27 C 0.64325 1.01859 2.04024
H28 H 0.53932 0.98251 2.11881
H29 H 0.69519 0.95788 2.08224
C30 C 1.30531 1.38122 1.27597
H31 H 1.35794 1.31231 1.35983
H32 H 1.31918 1.42214 1.28514
H33 H 1.34254 1.44698 1.10268
C34 C 0.38231 1.40225 1.88193
H35 H 0.34719 1.45382 1.75566
H36 H 0.45099 1.46064 1.82006
H37 H 0.30026 1.35303 2.03104
O38 O 1.39634 1.89250 0.46809
O39 O 1.31349 1.67559 0.79105
O40 O 1.06728 2.11536 0.44744
O41 O 0.86355 2.00156 0.76565
O42 O 0.85757 1.42983 1.50070
O43 O 0.76748 1.51820 1.54189
N44 N 0.97799 2.01054 0.65915
N45 N 0.84930 1.52434 1.41963
C46 C 1.16674 1.77884 0.79987
C47 C 1.13780 1.89566 0.67289
C48 C 1.01044 1.88747 0.79366
C49 C 0.91219 1.76783 1.03770
C50 C 0.94704 1.65439 1.15742
C51 C 1.07071 1.65675 1.04404
C52 C 1.30333 1.78546 0.67367
H53 H 1.40386 1.68411 0.69663
H54 H 1.20363 1.98107 0.50435
H55 H 0.82123 1.76311 1.11975
H56 H 1.09210 1.57649 1.13159
