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#$Date: 2023-12-20 17:49:52 +0200 (Wed, 20 Dec 2023) $
#$Revision: 3084 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/69/20006935.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_20006935
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)= 2.75956E+00 E(coul)=-6.97040E+00 E(vdW)= 3.73360E+00 Density= 1.38807           
;
_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                90.41
_cell_angle_beta                 96.77
_cell_angle_gamma                106.97
_cell_formula_units_Z            2
_cell_length_a                   6.452
_cell_length_b                   7.651
_cell_length_c                   23.624
_cell_volume                     1106.565
_cod_data_source_file            XXV-1_Dzyabchenko_00148__2.75956E_00.cif
_cod_data_source_block           00148_+2.75956E+00
_cod_original_sg_symbol_H-M      'P -1    '
_tcod_database_code              20006935
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 -0.80446 0.31213 0.31027
H0 -0.81905 0.43814 0.32811
H0' -0.91806 0.27338 0.27157
N1 -0.58331 0.34255 0.29700
C1 -0.55378 0.17713 0.27576
C2 -0.38577 0.18653 0.24281
H2 -0.28196 0.31882 0.23394
C3 -0.35475 0.02966 0.22129
H3 -0.22394 0.04008 0.19588
C4 -0.49238 -0.14238 0.23130
C5 -0.65925 -0.14991 0.26373
H5 -0.76733 -0.28123 0.27222
C6 -0.69128 0.00734 0.28654
C7 -0.87653 -0.00576 0.32205
H7a -1.03210 -0.04990 0.29483
H7b -0.87943 -0.10775 0.35373
N1' -0.85979 0.16881 0.35055
C1' -0.70745 0.21042 0.40139
C2' -0.76873 0.12837 0.45171
H2' -0.93040 0.03546 0.45117
C3' -0.62636 0.16721 0.50146
H3' -0.67717 0.10233 0.53990
C4' -0.41842 0.29138 0.50290
C5' -0.36001 0.37274 0.45281
H5' -0.19997 0.46870 0.45278
C6' -0.50084 0.33317 0.40186
C7' -0.43145 0.42514 0.34749
H7a' -0.42243 0.56904 0.35086
H7b' -0.26972 0.41901 0.34167
C8 -0.45820 -0.31393 0.20731
H8a -0.39871 -0.29162 0.16603
H8b -0.60889 -0.42548 0.20182
H8c -0.33880 -0.35789 0.23535
C8' -0.26324 0.33461 0.55774
H8a' -0.34728 0.28424 0.59426
H8b' -0.18843 0.48076 0.56491
H8c' -0.13319 0.27137 0.55683
C1D -0.68321 0.02345 0.10778
C2D -0.49539 0.04219 0.08281
C3D -0.46361 -0.11156 0.05804
C4D -0.61849 -0.28077 0.05851
C5D -0.80414 -0.29298 0.08402
C6D -0.84086 -0.14300 0.10901
C7D -0.25931 -0.08762 0.03135
H2D -0.37564 0.17292 0.08244
H4D -0.59628 -0.40056 0.03958
H6D -0.98553 -0.15507 0.12856
O1D -0.12346 0.05508 0.03019
O2D -0.24518 -0.24220 0.00905
H*1D -0.11244 -0.21789 -0.00715
N1D -0.71863 0.18882 0.13415
O11D -0.59355 0.33339 0.12683
O12D -0.86966 0.16524 0.16076
N2D -0.97186 -0.47517 0.08431
O21D -0.95943 -0.59383 0.05310
O22D -1.10702 -0.48990 0.11571
