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#$Date: 2023-12-20 17:43:55 +0200 (Wed, 20 Dec 2023) $
#$Revision: 3014 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/68/20006866.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_20006866
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)= 1.65582E+00 E(coul)=-1.04013E+01 E(vdW)= 3.76450E+00 Density= 1.36981           
;
_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                 55.76
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.797
_cell_length_b                   8.435
_cell_length_c                   14.754
_cell_volume                     2242.504
_cod_data_source_file            XXV-1_Dzyabchenko_00075__1.65582E_00.cif
_cod_data_source_block           00075_+1.65582E+00
_cod_original_sg_symbol_H-M      'P 21/c  '
_tcod_database_code              20006866
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 0.21177 0.73507 -0.34875
H0 0.20666 0.77619 -0.41374
H0' 0.15696 0.73202 -0.27317
N1 0.24320 0.57688 -0.37521
C1 0.25418 0.52067 -0.29391
C2 0.25895 0.35817 -0.28211
H2 0.25402 0.27831 -0.33455
C3 0.26874 0.30048 -0.20381
H3 0.27222 0.17439 -0.19603
C4 0.27315 0.40308 -0.13344
C5 0.26788 0.56392 -0.14547
H5 0.27138 0.64562 -0.09233
C6 0.25901 0.62460 -0.22529
C7 0.25340 0.80227 -0.23634
H7a 0.20084 0.84586 -0.16641
H7b 0.29691 0.86338 -0.23591
N1' 0.25786 0.84399 -0.33600
C1' 0.33190 0.84617 -0.43233
C2' 0.37702 0.97697 -0.45296
H2' 0.35490 1.07401 -0.39573
C3' 0.44828 0.98315 -0.54559
H3' 0.48219 1.08547 -0.55998
C4' 0.47673 0.85966 -0.62177
C5' 0.43130 0.73104 -0.60077
H5' 0.45209 0.63390 -0.65821
C6' 0.35937 0.72171 -0.50667
C7' 0.31083 0.57846 -0.48604
H7a' 0.29488 0.57840 -0.54386
H7b' 0.34155 0.47016 -0.49960
C8 0.28333 0.33912 -0.04706
H8a 0.24645 0.39794 0.03114
H8b 0.33974 0.35634 -0.07042
H8c 0.27129 0.21305 -0.03413
C8' 0.55483 0.86726 -0.72376
H8a' 0.55493 0.86029 -0.79736
H8b' 0.58839 0.77046 -0.72609
H8c' 0.58194 0.97752 -0.72759
C1D 0.10350 0.27816 -0.38686
C2D 0.08745 0.22851 -0.28655
C3D 0.06915 0.07064 -0.25693
C4D 0.06714 -0.03487 -0.32727
C5D 0.08364 0.02022 -0.42693
C6D 0.10203 0.17628 -0.45892
C7D 0.05204 0.02002 -0.14810
H2D 0.08899 0.30999 -0.23216
H4D 0.05313 -0.15695 -0.30557
H6D 0.11463 0.21677 -0.53638
O1D 0.05324 0.10712 -0.08595
O2D 0.03535 -0.13231 -0.12798
H*1D 0.02510 -0.15685 -0.05798
N1D 0.12281 0.44809 -0.41875
O11D 0.09450 0.54397 -0.34706
O12D 0.16534 0.47657 -0.51380
N2D 0.08122 -0.09283 -0.50296
O21D 0.07526 -0.23036 -0.48087
O22D 0.08527 -0.03799 -0.58058
