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#$Date: 2023-12-20 17:42:40 +0200 (Wed, 20 Dec 2023) $
#$Revision: 3002 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/68/20006854.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_20006854
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)= 1.52007E+00 E(coul)=-7.56023E+00 E(vdW)= 3.74143E+00 Density= 1.39961           
;
_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                87.10
_cell_angle_beta                 81.45
_cell_angle_gamma                67.87
_cell_formula_units_Z            2
_cell_length_a                   6.957
_cell_length_b                   8.210
_cell_length_c                   20.976
_cell_volume                     1097.471
_cod_data_source_file            XXV-1_Dzyabchenko_00063__1.52007E_00.cif
_cod_data_source_block           00063_+1.52007E+00
_cod_original_sg_symbol_H-M      'P -1    '
_tcod_database_code              20006854
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 0.88316 -0.84174 -0.30856
H0 0.88345 -0.86810 -0.25746
H0' 1.01237 -0.94707 -0.33470
N1 0.68702 -0.83593 -0.32623
C1 0.67573 -0.79324 -0.39284
C2 0.54105 -0.83910 -0.42461
H2 0.44860 -0.90640 -0.39816
C3 0.52842 -0.80134 -0.48889
H3 0.42336 -0.83811 -0.51252
C4 0.65202 -0.71834 -0.52400
C5 0.78593 -0.67450 -0.49208
H5 0.88253 -0.60977 -0.51811
C6 0.79869 -0.70947 -0.42680
C7 0.94774 -0.65949 -0.39313
H7a 1.10864 -0.74355 -0.41027
H7b 0.93263 -0.52560 -0.40477
N1' 0.91176 -0.67716 -0.32316
C1' 0.73931 -0.53300 -0.29195
C2' 0.76616 -0.37748 -0.28096
H2' 0.91707 -0.36963 -0.29614
C3' 0.60362 -0.23711 -0.25043
H3' 0.62786 -0.11814 -0.24237
C4' 0.40898 -0.24786 -0.22900
C5' 0.38465 -0.40313 -0.23981
H5' 0.23555 -0.41448 -0.22389
C6' 0.54652 -0.54576 -0.27144
C7' 0.51453 -0.71478 -0.28256
H7a' 0.50168 -0.78128 -0.23690
H7b' 0.36918 -0.68549 -0.30183
C8 0.63875 -0.67834 -0.59479
H8a 0.77610 -0.76658 -0.62480
H8b 0.62755 -0.54487 -0.60571
H8c 0.50244 -0.69336 -0.60904
C8' 0.23180 -0.09359 -0.19498
H8a' 0.25696 -0.08024 -0.14595
H8b' 0.08278 -0.10880 -0.19268
H8c' 0.21874 0.02891 -0.21965
C1D 0.71219 -0.50020 -0.11188
C2D 0.55197 -0.35930 -0.08032
C3D 0.36491 -0.37790 -0.05556
C4D 0.34033 -0.53569 -0.06256
C5D 0.50514 -0.67325 -0.09453
C6D 0.69307 -0.65924 -0.11971
C7D 0.19425 -0.22367 -0.02168
H2D 0.57087 -0.23733 -0.07490
H4D 0.19703 -0.55202 -0.04373
H6D 0.81890 -0.76713 -0.14431
O1D 0.20999 -0.08683 -0.01483
O2D 0.02320 -0.25526 0.00001
H*1D -0.07875 -0.15269 0.02094
N1D 0.91407 -0.48064 -0.13850
O11D 0.92906 -0.34420 -0.12925
O12D 1.04675 -0.60302 -0.16719
N2D 0.47918 -0.84340 -0.10206
O21D 0.30857 -0.84615 -0.08632
O22D 0.63057 -0.96534 -0.12318
