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#$Date: 2023-12-20 17:37:56 +0200 (Wed, 20 Dec 2023) $
#$Revision: 2950 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/68/20006802.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_20006802
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'
_chemical_name_systematic
;XXV: TB+DNBA Space group P-1                                                             
Final list                                                                                
E(total)=-1.57408E+00 E(coul)=-9.01622E+00 E(vdW)= 1.91600E+00 Density= 1.43736           
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                83.48
_cell_angle_beta                 82.54
_cell_angle_gamma                67.01
_cell_formula_units_Z            2
_cell_length_a                   7.385
_cell_length_b                   7.892
_cell_length_c                   20.134
_cell_volume                     1068.569
_cod_data_source_file            XXV-1_Dzyabchenko_00001_-1.57408E_00.cif
_cod_data_source_block           00001_-1.57408E+00
_cod_original_sg_symbol_H-M      'P -1    '
_tcod_database_code              20006802
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_fract_x
_atom_site_fract_y
_atom_site_fract_z
C0 0.12703 0.43744 0.30280
H0 0.09407 0.56175 0.32794
H0' 0.15410 0.46675 0.24943
N1 0.30232 0.29397 0.32759
C1 0.34609 0.12444 0.29797
C2 0.53767 -0.00857 0.29618
H2 0.64896 0.01978 0.31709
C3 0.58470 -0.17231 0.26738
H3 0.73380 -0.27319 0.26649
C4 0.44246 -0.20811 0.23852
C5 0.25330 -0.07469 0.24022
H5 0.14064 -0.09935 0.21845
C6 0.20230 0.09081 0.26999
C7 -0.00727 0.23476 0.27101
H7a -0.03729 0.29661 0.22052
H7b -0.11248 0.17054 0.28735
N1' -0.04062 0.38216 0.31455
C1' -0.07602 0.33373 0.38423
C2' -0.26269 0.33883 0.40953
H2' -0.37664 0.37983 0.37588
C3' -0.30174 0.29478 0.47653
H3' -0.44716 0.29978 0.49504
C4' -0.15626 0.24631 0.52088
C5' 0.02790 0.24287 0.49529
H5' 0.14296 0.20526 0.52851
C6' 0.07095 0.28453 0.42743
C7' 0.27519 0.27943 0.40090
H7a' 0.29846 0.39322 0.41910
H7b' 0.38771 0.15332 0.41954
C8 0.49542 -0.38778 0.20661
H8a 0.38703 -0.37729 0.17306
H8b 0.50256 -0.49920 0.24431
H8c 0.63806 -0.42644 0.17728
C8' -0.20086 0.19918 0.59443
H8a' -0.30614 0.31945 0.61896
H8b' -0.06840 0.14698 0.62064
H8c' -0.26429 0.09456 0.60094
C1D -0.42701 1.05560 0.11342
C2D -0.42054 0.89839 0.08763
C3D -0.58642 0.90283 0.06081
C4D -0.75537 1.06289 0.06009
C5D -0.75505 1.21704 0.08649
C6D -0.59282 1.21738 0.11352
C7D -0.57559 0.73111 0.03325
H2D -0.29002 0.77465 0.08817
H4D -0.88442 1.06843 0.03958
H6D -0.59529 1.33802 0.13373
O1D -0.43349 0.59185 0.03307
O2D -0.74110 0.75013 0.00899
H*1D -0.72474 0.63683 -0.00766
N1D -0.24855 1.05161 0.14226
O11D -0.10422 0.91361 0.13845
O12D -0.26234 1.18679 0.16705
N2D -0.93695 1.38992 0.08555
O21D -1.06876 1.39052 0.05692
O22D -0.93836 1.51578 0.11346
