#------------------------------------------------------------------------------
#$Date: 2023-12-20 17:46:12 +0200 (Wed, 20 Dec 2023) $
#$Revision: 3040 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/68/20006892.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_20006892
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)= 2.02567E+00 E(coul)=-6.02201E+00 E(vdW)= 2.52328E+00 Density= 1.40528           
;
_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                82.84
_cell_angle_beta                 85.68
_cell_angle_gamma                68.54
_cell_formula_units_Z            2
_cell_length_a                   7.432
_cell_length_b                   8.129
_cell_length_c                   19.603
_cell_volume                     1093.044
_cod_data_source_file            XXV-1_Dzyabchenko_00101__2.02567E_00.cif
_cod_data_source_block           00101_+2.02567E+00
_cod_original_sg_symbol_H-M      'P -1    '
_tcod_database_code              20006892
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 -0.80410 0.89313 0.28957
H0 -0.78174 0.91227 0.23437
H0' -0.83373 1.01843 0.31008
N1 -0.96830 0.83701 0.30414
C1 -0.99762 0.80210 0.37660
C2 -1.17906 0.80701 0.40251
H2 -1.29367 0.83762 0.36719
C3 -1.21216 0.77576 0.47209
H3 -1.35360 0.78036 0.49102
C4 -1.06571 0.74073 0.51843
C5 -0.88674 0.73731 0.49216
H5 -0.77106 0.70996 0.52690
C6 -0.84979 0.76617 0.42180
C7 -0.65118 0.76148 0.39459
H7a -0.62615 0.87666 0.40836
H7b -0.53970 0.64487 0.41816
N1' -0.63049 0.76239 0.31986
C1' -0.59086 0.59237 0.29660
C2' -0.40336 0.46720 0.29957
H2' -0.29204 0.50179 0.31923
C3' -0.36043 0.30307 0.27689
H3' -0.21446 0.20833 0.27960
C4' -0.50289 0.25887 0.24957
C5' -0.68801 0.38450 0.24649
H5' -0.80074 0.35331 0.22581
C6' -0.73477 0.55043 0.27009
C7' -0.93995 0.68566 0.26596
H7a' -0.97329 0.73562 0.21255
H7b' -1.04242 0.62331 0.28536
C8 -1.10358 0.70775 0.59471
H8a -1.24902 0.79066 0.60992
H8b -1.00292 0.73603 0.62435
H8c -1.08926 0.57027 0.60930
C8' -0.45414 0.07875 0.22434
H8a' -0.31862 0.04118 0.19454
H8b' -0.56577 0.07784 0.19202
H8c' -0.43883 -0.02366 0.26711
C1D 0.59468 -0.45627 0.11284
C2D 0.42262 -0.31614 0.10023
C3D 0.27283 -0.34745 0.07270
C4D 0.29647 -0.51693 0.05822
C5D 0.47140 -0.65323 0.07171
C6D 0.62319 -0.62675 0.09904
C7D 0.08841 -0.19377 0.05956
H2D 0.40425 -0.18513 0.11141
H4D 0.18231 -0.54314 0.03699
H6D 0.75755 -0.73386 0.10913
O1D 0.06327 -0.04712 0.07134
O2D -0.04451 -0.23792 0.03337
H*1D -0.15759 -0.13500 0.02625
N1D 0.75632 -0.42294 0.14246
O11D 0.72414 -0.27729 0.15775
O12D 0.90673 -0.54420 0.14878
N2D 0.49705 -0.83592 0.05617
O21D 0.35632 -0.86073 0.04217
O22D 0.65641 -0.94482 0.05867
