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#$Date: 2023-12-20 17:51:07 +0200 (Wed, 20 Dec 2023) $
#$Revision: 3096 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/69/20006947.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_20006947
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)= 2.89789E+00 E(coul)=-3.87323E+00 E(vdW)= 1.41660E+00 Density= 1.46233           
;
_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                103.71
_cell_angle_beta                 98.74
_cell_angle_gamma                104.11
_cell_formula_units_Z            2
_cell_length_a                   6.336
_cell_length_b                   11.496
_cell_length_c                   15.701
_cell_volume                     1050.499
_cod_data_source_file            XXV-1_Dzyabchenko_00160__2.89789E_00.cif
_cod_data_source_block           00160_+2.89789E+00
_cod_original_sg_symbol_H-M      'P -1    '
_tcod_database_code              20006947
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 -0.45831 0.03014 -0.29777
H0 -0.60179 -0.05059 -0.31064
H0' -0.47422 0.06966 -0.35370
N1 -0.45423 0.12181 -0.21579
C1 -0.26132 0.22779 -0.19390
C2 -0.26254 0.34167 -0.13835
H2 -0.40970 0.34732 -0.11328
C3 -0.08014 0.44564 -0.11685
H3 -0.08471 0.53279 -0.07384
C4 0.10916 0.43998 -0.15107
C5 0.10786 0.32674 -0.20654
H5 0.25242 0.31988 -0.23358
C6 -0.07404 0.22006 -0.22802
C7 -0.07006 0.09687 -0.28928
H7a -0.07886 0.10343 -0.35761
H7b 0.08553 0.07753 -0.26836
N1' -0.25621 -0.00820 -0.29073
C1' -0.22299 -0.05569 -0.21500
C2' -0.08907 -0.13524 -0.21326
H2' -0.01385 -0.15950 -0.26939
C3' -0.05589 -0.18345 -0.14169
H3' 0.04816 -0.24487 -0.14176
C4' -0.15776 -0.15518 -0.06973
C5' -0.29132 -0.07682 -0.07248
H5' -0.37127 -0.05325 -0.01755
C6' -0.32434 -0.02573 -0.14378
C7' -0.47237 0.06020 -0.14471
H7a' -0.64579 0.00651 -0.15504
H7b' -0.43049 0.13062 -0.08038
C8 0.30813 0.55485 -0.12780
H8a 0.31417 0.62044 -0.06437
H8b 0.30225 0.60326 -0.17915
H8c 0.46356 0.53019 -0.12125
C8' -0.12237 -0.20919 0.00830
H8a' -0.25999 -0.29123 0.00096
H8b' -0.10911 -0.14155 0.07155
H8c' 0.02938 -0.23763 0.01287
C1D 1.21334 0.61327 0.38057
C2D 1.05935 0.49682 0.35876
C3D 0.86994 0.48479 0.39420
C4D 0.83688 0.58835 0.45054
C5D 0.99567 0.70315 0.47053
C6D 1.18570 0.71839 0.43647
C7D 0.70615 0.35794 0.36958
H2D 1.08480 0.41675 0.31522
H4D 0.69168 0.58055 0.47839
H6D 1.30678 0.80798 0.45269
O1D 0.72920 0.26739 0.32160
O2D 0.53218 0.35681 0.40685
H*1D 0.43487 0.27397 0.38867
N1D 1.41764 0.62631 0.34253
O11D 1.43139 0.53569 0.29068
O12D 1.55348 0.72647 0.36676
N2D 0.96005 0.81486 0.53117
O21D 0.79561 0.79850 0.56036
O22D 1.09809 0.91288 0.54644
