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#$Date: 2023-12-20 17:42:06 +0200 (Wed, 20 Dec 2023) $
#$Revision: 2995 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/68/20006847.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_20006847
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  P21/c                                                                      
***P21c_L1 P21c_L2 P21c_L3 P21c_L4                                                        
E(total)= 1.39139E+00 E(coul)=-6.58166E+00 E(vdW)= 1.90807E+00 Density= 1.45271           
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 81.14
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.809
_cell_length_b                   14.435
_cell_length_c                   15.116
_cell_volume                     2114.779
_cod_data_source_file            XXV-1_Dzyabchenko_00056__1.39139E_00.cif
_cod_data_source_block           00056_+1.39139E+00
_cod_original_sg_symbol_H-M      'P 21/c  '
_tcod_database_code              20006847
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C0 0.77824 0.08293 0.47359
H0 0.87969 0.09220 0.49210
H0' 0.72622 0.02785 0.51417
N1 0.70098 0.16836 0.49067
C1 0.56832 0.16063 0.46323
C2 0.46247 0.21971 0.50032
H2 0.48305 0.26989 0.54920
C3 0.33330 0.21327 0.47589
H3 0.25292 0.25961 0.50545
C4 0.30469 0.14670 0.41433
C5 0.41025 0.08812 0.37843
H5 0.39084 0.03631 0.33051
C6 0.54219 0.09446 0.40141
C7 0.65604 0.02890 0.36067
H7a 0.63456 -0.04056 0.38697
H7b 0.65926 0.02496 0.28885
N1' 0.79155 0.05676 0.38006
C1' 0.85406 0.12949 0.32366
C2' 0.91875 0.10854 0.23737
H2' 0.92049 0.03769 0.21516
C3' 0.98106 0.17695 0.18187
H3' 1.03058 0.15921 0.11542
C4' 0.98255 0.26865 0.21101
C5' 0.91882 0.28847 0.29691
H5' 0.91819 0.35885 0.32088
C6' 0.85354 0.22035 0.35362
C7' 0.78437 0.24451 0.44777
H7a' 0.86237 0.26159 0.48903
H7b' 0.71990 0.30521 0.44638
C8 0.16243 0.13942 0.38828
H8a 0.11163 0.07570 0.41338
H8b 0.16716 0.14016 0.31617
H8c 0.09719 0.19661 0.41557
C8' 1.05205 0.34330 0.14999
H8a' 1.16166 0.34694 0.15364
H8b' 1.00778 0.41082 0.16778
H8c' 1.04156 0.32990 0.08064
C1D -0.45543 -0.15559 0.20869
C2D -0.32850 -0.12943 0.16296
C3D -0.32010 -0.05078 0.10953
C4D -0.43759 0.00036 0.10247
C5D -0.56252 -0.02849 0.14952
C6D -0.57453 -0.10627 0.20319
C7D -0.18174 -0.02401 0.06083
H2D -0.23767 -0.16892 0.16839
H4D -0.43274 0.06116 0.06154
H6D -0.67211 -0.12754 0.23911
O1D -0.07917 -0.06616 0.06535
O2D -0.18519 0.05174 0.01196
H*1D -0.09456 0.06500 -0.01713
N1D -0.46481 -0.24025 0.26631
O11D -0.35941 -0.27202 0.28270
O12D -0.57705 -0.27042 0.29197
N2D -0.68943 0.02644 0.14186
O21D -0.67974 0.08592 0.08652
O22D -0.79195 0.00718 0.19151
