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#$Date: 2023-12-20 17:45:57 +0200 (Wed, 20 Dec 2023) $
#$Revision: 3037 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/68/20006889.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_20006889
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)= 1.98785E+00 E(coul)=-8.25716E+00 E(vdW)= 4.95332E+00 Density= 1.36658           
;
_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                79.64
_cell_angle_beta                 83.60
_cell_angle_gamma                68.94
_cell_formula_units_Z            2
_cell_length_a                   7.785
_cell_length_b                   7.799
_cell_length_c                   20.191
_cell_volume                     1123.899
_cod_data_source_file            XXV-1_Dzyabchenko_00098__1.98785E_00.cif
_cod_data_source_block           00098_+1.98785E+00
_cod_original_sg_symbol_H-M      'P -1    '
_tcod_database_code              20006889
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 -0.43012 0.97599 0.28952
H0 -0.46676 1.10269 0.31110
H0' -0.40572 1.00788 0.23563
N1 -0.26346 0.84190 0.31886
C1 -0.21468 0.66906 0.29408
C2 -0.03309 0.54679 0.29671
H2 0.06685 0.58574 0.31728
C3 0.01837 0.38025 0.27260
H3 0.15956 0.28784 0.27508
C4 -0.10934 0.33089 0.24416
C5 -0.28873 0.45380 0.24144
H5 -0.39009 0.41855 0.21990
C6 -0.34394 0.62185 0.26645
C7 -0.54247 0.75398 0.26268
H7a -0.57188 0.81496 0.21054
H7b -0.63588 0.67883 0.28024
N1' -0.58095 0.90490 0.30198
C1' -0.61237 0.85271 0.37260
C2' -0.78377 0.84293 0.39687
H2' -0.88923 0.87557 0.36172
C3' -0.81869 0.79495 0.46468
H3' -0.95223 0.78837 0.48236
C4' -0.68426 0.75731 0.51084
C5' -0.51523 0.76860 0.48623
H5' -0.40891 0.73956 0.52086
C6' -0.47652 0.81442 0.41764
C7' -0.28904 0.82564 0.39222
H7a' -0.27362 0.94597 0.40741
H7b' -0.18047 0.70428 0.41469
C8 -0.05129 0.14834 0.21740
H8a 0.08451 0.11651 0.19192
H8b -0.14696 0.15120 0.18176
H8c -0.04521 0.03440 0.25798
C8' -0.72425 0.70586 0.58521
H8a' -0.85400 0.80273 0.60244
H8b' -0.61692 0.70632 0.61499
H8c' -0.73421 0.56810 0.59609
C1D 0.25981 -0.68170 -0.08065
C2D 0.22280 -0.51360 -0.05876
C3D 0.04746 -0.38104 -0.06549
C4D -0.08768 -0.41763 -0.09375
C5D -0.04430 -0.58797 -0.11496
C6D 0.12849 -0.72278 -0.10903
C7D 0.01103 -0.20056 -0.04145
H2D 0.32718 -0.48524 -0.03692
H4D -0.22351 -0.31680 -0.09927
H6D 0.15954 -0.85383 -0.12573
O1D 0.12341 -0.16466 -0.01704
O2D -0.15983 -0.08440 -0.05016
H*1D -0.17406 0.02706 -0.03396
N1D 0.44835 -0.82475 -0.07336
O11D 0.55817 -0.78633 -0.04802
O12D 0.47643 -0.96780 -0.09328
N2D -0.18991 -0.62774 -0.14546
O21D -0.33648 -0.50705 -0.15163
O22D -0.14999 -0.77753 -0.16154
