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#$Date: 2023-12-20 17:44:23 +0200 (Wed, 20 Dec 2023) $
#$Revision: 3019 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/68/20006871.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_20006871
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)= 1.80896E+00 E(coul)=-6.26791E+00 E(vdW)= 2.55603E+00 Density= 1.40456           
;
_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                91.25
_cell_angle_beta                 93.48
_cell_angle_gamma                103.63
_cell_formula_units_Z            2
_cell_length_a                   6.208
_cell_length_b                   8.017
_cell_length_c                   22.666
_cell_volume                     1093.527
_cod_data_source_file            XXV-1_Dzyabchenko_00080__1.80896E_00.cif
_cod_data_source_block           00080_+1.80896E+00
_cod_original_sg_symbol_H-M      'P -1    '
_tcod_database_code              20006871
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 0.79908 -0.32583 -0.32518
H0 0.81260 -0.35315 -0.27871
H0' 0.87790 -0.40997 -0.34957
N1 0.56610 -0.35839 -0.34507
C1 0.54034 -0.31626 -0.40564
C2 0.34314 -0.39047 -0.43870
H2 0.21436 -0.47862 -0.41779
C3 0.31442 -0.35373 -0.49728
H3 0.16067 -0.41265 -0.52203
C4 0.48298 -0.24314 -0.52518
C5 0.67829 -0.17118 -0.49204
H5 0.81072 -0.08488 -0.51254
C6 0.70919 -0.20499 -0.43247
C7 0.92622 -0.12367 -0.39727
H7a 1.05789 -0.17945 -0.41220
H7b 0.97434 0.01258 -0.40484
N1' 0.91258 -0.14907 -0.33385
C1' 0.80732 -0.03306 -0.30460
C2' 0.92763 0.13396 -0.28993
H2' 1.09810 0.17180 -0.30086
C3' 0.83144 0.24799 -0.26121
H3' 0.92755 0.37648 -0.25024
C4' 0.61222 0.19854 -0.24542
C5' 0.49504 0.03227 -0.25988
H5' 0.32518 -0.00885 -0.24832
C6' 0.58868 -0.08423 -0.28967
C7' 0.45511 -0.26630 -0.30492
H7a' 0.42902 -0.33795 -0.26475
H7b' 0.29258 -0.26444 -0.32471
C8 0.45111 -0.20446 -0.58972
H8a 0.27595 -0.22706 -0.60382
H8b 0.52438 -0.28417 -0.61780
H8c 0.52745 -0.07113 -0.59770
C8' 0.50792 0.32381 -0.21357
H8a' 0.63354 0.43162 -0.19375
H8b' 0.40957 0.26273 -0.17862
H8c' 0.39965 0.37554 -0.24376
C1D -0.79756 -0.29334 0.08503
C2D -0.59524 -0.24461 0.06040
C3D -0.47496 -0.07528 0.06819
C4D -0.55749 0.04237 0.10023
C5D -0.76093 -0.01228 0.12409
C6D -0.88473 -0.17953 0.11720
C7D -0.25684 -0.02592 0.04113
H2D -0.53137 -0.33547 0.03564
H4D -0.46666 0.17337 0.10661
H6D -1.04187 -0.21949 0.13599
O1D -0.18132 -0.12324 0.01347
O2D -0.15607 0.13788 0.05116
H*1D -0.01916 0.16095 0.03291
N1D -0.92771 -0.47556 0.07657
O11D -0.84674 -0.57198 0.04976
O12D -1.10403 -0.51229 0.09724
N2D -0.85056 0.11438 0.15858
O21D -0.73192 0.25363 0.16859
O22D -1.03496 0.06791 0.17373
