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#$Date: 2023-12-20 17:46:02 +0200 (Wed, 20 Dec 2023) $
#$Revision: 3038 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/68/20006890.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_20006890
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)= 1.99636E+00 E(coul)=-8.83617E+00 E(vdW)= 4.63121E+00 Density= 1.39050           
;
_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                78.38
_cell_angle_beta                 71.91
_cell_angle_gamma                89.28
_cell_formula_units_Z            2
_cell_length_a                   8.745
_cell_length_b                   10.000
_cell_length_c                   13.587
_cell_volume                     1104.708
_cod_data_source_file            XXV-1_Dzyabchenko_00099__1.99636E_00.cif
_cod_data_source_block           00099_+1.99636E+00
_cod_original_sg_symbol_H-M      'P -1    '
_tcod_database_code              20006890
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 -0.78061 0.41389 0.34090
H0 -0.84596 0.50508 0.35259
H0' -0.73941 0.41405 0.25704
N1 -0.64318 0.41585 0.37891
C1 -0.55746 0.29397 0.36952
C2 -0.39667 0.29444 0.36627
H2 -0.34032 0.38714 0.37062
C3 -0.31058 0.17906 0.35617
H3 -0.18634 0.18170 0.35373
C4 -0.38149 0.05946 0.34757
C5 -0.54071 0.06050 0.35023
H5 -0.59835 -0.03078 0.34408
C6 -0.63043 0.17575 0.36190
C7 -0.80543 0.17347 0.36453
H7a -0.81180 0.16984 0.28645
H7b -0.87015 0.08227 0.41815
N1' -0.88676 0.29373 0.39624
C1' -0.93820 0.28599 0.50800
C2' -1.07887 0.20945 0.57134
H2' -1.14613 0.15799 0.53442
C3' -1.13228 0.20126 0.67904
H3' -1.24144 0.14159 0.72652
C4' -1.04811 0.27074 0.72723
C5' -0.90934 0.34700 0.66351
H5' -0.84190 0.40125 0.69891
C6' -0.85220 0.35495 0.55454
C7' -0.69905 0.43980 0.48669
H7a' -0.72031 0.54789 0.48226
H7b' -0.60439 0.41781 0.52247
C8 -0.28616 -0.06670 0.33580
H8a -0.30513 -0.11273 0.27433
H8b -0.32089 -0.14308 0.40888
H8c -0.15778 -0.04234 0.31443
C8' -1.10800 0.26217 0.84535
H8a' -1.19064 0.17368 0.88555
H8b' -1.17069 0.35233 0.86456
H8c' -1.00892 0.25304 0.87820
C1D -1.30734 0.41093 0.11291
C2D -1.14829 0.38983 0.10578
C3D -1.08994 0.26183 0.09584
C4D -1.19029 0.15731 0.09314
C5D -1.34877 0.18316 0.10053
C6D -1.41064 0.30912 0.11049
C7D -0.91765 0.24171 0.08829
H2D -1.07068 0.47057 0.10786
H4D -1.14703 0.05808 0.08550
H6D -1.53363 0.32724 0.11611
O1D -0.82848 0.32886 0.09033
O2D -0.87442 0.11643 0.07906
H*1D -0.76423 0.11031 0.07464
N1D -1.37066 0.54870 0.12376
O11D -1.28911 0.62698 0.14401
O12D -1.49831 0.57117 0.11132
N2D -1.45699 0.07061 0.09768
O21D -1.39514 -0.02857 0.07061
O22D -1.59796 0.08713 0.12274
