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#$Date: 2023-12-20 17:49:06 +0200 (Wed, 20 Dec 2023) $
#$Revision: 3075 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/69/20006926.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_20006926
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)= 2.58974E+00 E(coul)=-6.77106E+00 E(vdW)= 3.82185E+00 Density= 1.40957           
;
_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                84.43
_cell_angle_beta                 79.66
_cell_angle_gamma                74.65
_cell_formula_units_Z            2
_cell_length_a                   7.599
_cell_length_b                   8.126
_cell_length_c                   18.628
_cell_volume                     1089.732
_cod_data_source_file            XXV-1_Dzyabchenko_00139__2.58974E_00.cif
_cod_data_source_block           00139_+2.58974E+00
_cod_original_sg_symbol_H-M      'P -1    '
_tcod_database_code              20006926
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 0.09185 0.82709 -0.31817
H0 0.04592 0.89050 -0.36786
H0' -0.02587 0.84611 -0.27464
N1 0.16551 0.64601 -0.32916
C1 0.23586 0.55825 -0.26591
C2 0.25294 0.38310 -0.25458
H2 0.21208 0.31771 -0.29382
C3 0.31844 0.29550 -0.19381
H3 0.33040 0.16012 -0.18610
C4 0.36702 0.38019 -0.14162
C5 0.34838 0.55406 -0.15321
H5 0.38557 0.62228 -0.11380
C6 0.28476 0.64447 -0.21492
C7 0.26587 0.83579 -0.22602
H7a 0.15236 0.90290 -0.18659
H7b 0.38994 0.86582 -0.21635
N1' 0.22991 0.90152 -0.29922
C1' 0.39175 0.87232 -0.35373
C2' 0.51093 0.97882 -0.35993
H2' 0.47792 1.08143 -0.32347
C3' 0.66679 0.95493 -0.41237
H3' 0.75697 1.03885 -0.41623
C4' 0.70798 0.82501 -0.46118
C5' 0.58816 0.72089 -0.45480
H5' 0.61729 0.61926 -0.49172
C6' 0.43108 0.74165 -0.40140
C7' 0.30206 0.62484 -0.39586
H7a' 0.22847 0.65198 -0.44233
H7b' 0.38076 0.49267 -0.39791
C8 0.43753 0.28305 -0.07481
H8a 0.33950 0.21547 -0.04455
H8b 0.46084 0.36804 -0.03814
H8c 0.56721 0.18872 -0.08988
C8' 0.87868 0.80016 -0.51894
H8a' 0.84544 0.86101 -0.57107
H8b' 0.94193 0.66575 -0.52705
H8c' 0.98144 0.85549 -0.50388
C1D 0.19769 -0.40159 0.23515
C2D 0.13319 -0.27804 0.18322
C3D 0.10878 -0.32884 0.11742
C4D 0.14875 -0.50098 0.10440
C5D 0.21305 -0.62023 0.15803
C6D 0.23888 -0.57417 0.22400
C7D 0.03893 -0.19282 0.06222
H2D 0.10228 -0.14498 0.19325
H4D 0.13063 -0.54212 0.05394
H6D 0.28877 -0.66826 0.26486
O1D 0.00338 -0.04443 0.07157
O2D 0.02066 -0.25480 0.00164
H*1D -0.02398 -0.16242 -0.03104
N1D 0.22414 -0.34677 0.30599
O11D 0.19360 -0.19717 0.31302
O12D 0.27391 -0.45627 0.35074
N2D 0.25608 -0.80593 0.14394
O21D 0.22052 -0.84185 0.08859
O22D 0.32309 -0.90579 0.18883
