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#$Date: 2023-12-20 17:40:04 +0200 (Wed, 20 Dec 2023) $
#$Revision: 2974 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/68/20006826.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_20006826
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)= 9.82581E-01 E(coul)=-6.56808E+00 E(vdW)= 2.24424E+00 Density= 1.42988           
;
_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                92.54
_cell_angle_beta                 91.03
_cell_angle_gamma                107.98
_cell_formula_units_Z            2
_cell_length_a                   6.946
_cell_length_b                   7.465
_cell_length_c                   21.813
_cell_volume                     1074.156
_cod_data_source_file            XXV-1_Dzyabchenko_00033__9.82581E-01.cif
_cod_data_source_block           00033_+9.82581E-01
_cod_original_sg_symbol_H-M      'P -1    '
_tcod_database_code              20006826
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 0.45933 0.31109 0.31652
H0 0.60885 0.36490 0.33824
H0' 0.47058 0.34469 0.26867
N1 0.38590 0.10824 0.32104
C1 0.18459 0.03209 0.29541
C2 0.11314 -0.15772 0.27589
H2 0.21190 -0.24292 0.28042
C3 -0.07925 -0.23454 0.25046
H3 -0.13137 -0.38160 0.23562
C4 -0.20641 -0.12380 0.24287
C5 -0.13342 0.06449 0.26205
H5 -0.22901 0.15283 0.25687
C6 0.05990 0.14413 0.28869
C7 0.13557 0.35187 0.30930
H7a 0.16127 0.43736 0.26938
H7b 0.02208 0.38948 0.33576
N1' 0.32475 0.40088 0.34581
C1' 0.29795 0.35302 0.40850
C2' 0.23553 0.47006 0.44978
H2' 0.20934 0.59471 0.43345
C3' 0.21044 0.42866 0.51055
H3' 0.16222 0.52117 0.54169
C4' 0.24941 0.26998 0.53247
C5' 0.31246 0.15564 0.49118
H5' 0.34288 0.03187 0.50695
C6' 0.33595 0.19386 0.42931
C7' 0.40560 0.06511 0.38509
H7a' 0.56371 0.07954 0.39514
H7b' 0.31989 -0.08078 0.39099
C8 -0.41678 -0.20903 0.21444
H8a -0.41109 -0.26300 0.16766
H8b -0.49759 -0.10603 0.21322
H8c -0.50540 -0.32588 0.24020
C8' 0.22298 0.22587 0.59932
H8a' 0.14198 0.31106 0.62253
H8b' 0.36798 0.25281 0.62328
H8c' 0.13702 0.07890 0.60421
C1D 0.65948 -0.06846 -0.11388
C2D 0.47716 -0.07658 -0.08808
C3D 0.45492 0.08603 -0.05995
C4D 0.61371 0.25340 -0.05793
C5D 0.79358 0.25483 -0.08439
C6D 0.82079 0.09586 -0.11271
C7D 0.25641 0.07348 -0.03242
H2D 0.35439 -0.20588 -0.08962
H4D 0.59885 0.37994 -0.03640
H6D 0.96110 0.09964 -0.13294
O1D 0.11744 -0.06734 -0.03332
O2D 0.25124 0.23589 -0.00685
H*1D 0.12178 0.21858 0.00970
N1D 0.68417 -0.24349 -0.14399
O11D 0.53888 -0.38007 -0.14785
O12D 0.84750 -0.23499 -0.16208
N2D 0.96511 0.43508 -0.08221
O21D 0.93931 0.56886 -0.05594
O22D 1.11636 0.43336 -0.10680
