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#$Date: 2023-12-20 17:48:20 +0200 (Wed, 20 Dec 2023) $
#$Revision: 3065 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/69/20006916.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_20006916
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)= 2.47016E+00 E(coul)=-8.70255E+00 E(vdW)= 5.41702E+00 Density= 1.36480           
;
_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                89.50
_cell_angle_beta                 86.29
_cell_angle_gamma                81.76
_cell_formula_units_Z            2
_cell_length_a                   6.238
_cell_length_b                   8.408
_cell_length_c                   21.725
_cell_volume                     1125.330
_cod_data_source_file            XXV-1_Dzyabchenko_00129__2.47016E_00.cif
_cod_data_source_block           00129_+2.47016E+00
_cod_original_sg_symbol_H-M      'P -1    '
_tcod_database_code              20006916
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 -0.89506 0.80817 0.30297
H0 -0.93622 0.93266 0.31695
H0' -0.98858 0.78799 0.26421
N1 -0.66542 0.77685 0.28454
C1 -0.60171 0.61159 0.26840
C2 -0.41469 0.56767 0.23028
H2 -0.32239 0.65974 0.21364
C3 -0.35053 0.40975 0.21344
H3 -0.20546 0.37846 0.18388
C4 -0.47256 0.29016 0.23345
C5 -0.65843 0.33533 0.27091
H5 -0.75509 0.24507 0.28714
C6 -0.72429 0.49428 0.28914
C7 -0.92973 0.53993 0.33041
H7a -1.07105 0.52904 0.30482
H7b -0.93300 0.45817 0.36912
N1' -0.95046 0.70453 0.35343
C1' -0.82308 0.72178 0.40470
C2' -0.89796 0.67885 0.46344
H2' -1.05106 0.63387 0.46890
C3' -0.77995 0.69568 0.51378
H3' -0.84096 0.66186 0.55879
C4' -0.58404 0.75804 0.50735
C5' -0.51213 0.80113 0.44893
H5' -0.36088 0.84911 0.44275
C6' -0.62789 0.78286 0.39731
C7' -0.54418 0.83148 0.33366
H7a' -0.55684 0.96164 0.33094
H7b' -0.37404 0.78400 0.32563
C8 -0.40213 0.11718 0.21439
H8a -0.32544 0.10925 0.16798
H8b -0.53900 0.05084 0.21530
H8c -0.28552 0.05680 0.24500
C8' -0.45630 0.77704 0.56294
H8a' -0.56052 0.83387 0.60091
H8b' -0.32904 0.85013 0.55234
H8c' -0.38070 0.66117 0.57919
C1D 0.71308 0.20297 -0.10901
C2D 0.54745 0.12963 -0.08133
C3D 0.36724 0.22489 -0.05375
C4D 0.35473 0.39086 -0.05415
C5D 0.52457 0.45902 -0.08243
C6D 0.70595 0.36794 -0.11026
C7D 0.19052 0.14268 -0.02416
H2D 0.55702 0.00137 -0.08101
H4D 0.21683 0.46590 -0.03308
H6D 0.83582 0.42281 -0.13192
O1D 0.19596 0.00103 -0.02298
O2D 0.02678 0.24419 0.00068
H*1D -0.07954 0.18476 0.01862
N1D 0.90749 0.10080 -0.13870
O11D 0.89684 -0.03831 -0.14527
O12D 1.06061 0.16544 -0.15380
N2D 0.51167 0.63783 -0.08282
O21D 0.34220 0.71409 -0.06607
O22D 0.67133 0.69257 -0.09969
