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#$Date: 2023-12-20 17:48:25 +0200 (Wed, 20 Dec 2023) $
#$Revision: 3066 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/69/20006917.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_20006917
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)= 2.47404E+00 E(coul)=-8.11049E+00 E(vdW)= 4.47958E+00 Density= 1.39061           
;
_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                82.14
_cell_angle_beta                 88.81
_cell_angle_gamma                73.25
_cell_formula_units_Z            2
_cell_length_a                   6.293
_cell_length_b                   7.869
_cell_length_c                   23.521
_cell_volume                     1104.640
_cod_data_source_file            XXV-1_Dzyabchenko_00130__2.47404E_00.cif
_cod_data_source_block           00130_+2.47404E+00
_cod_original_sg_symbol_H-M      'P -1    '
_tcod_database_code              20006917
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 0.98702 -0.30195 0.32328
H0 1.08608 -0.27878 0.28644
H0' 1.04370 -0.44262 0.34050
N1 1.01667 -0.19478 0.36629
C1 0.88056 -0.21486 0.41471
C2 0.93695 -0.17641 0.46747
H2 1.08280 -0.13273 0.47060
C3 0.81038 -0.19626 0.51498
H3 0.85710 -0.16591 0.55537
C4 0.62434 -0.25754 0.51166
C5 0.57088 -0.29631 0.45920
H5 0.42749 -0.34330 0.45550
C6 0.69526 -0.27464 0.41045
C7 0.63188 -0.31854 0.35336
H7a 0.66433 -0.46264 0.35536
H7b 0.45586 -0.25908 0.34465
N1' 0.75587 -0.25713 0.30564
C1' 0.67102 -0.07034 0.28506
C2' 0.48494 -0.01096 0.24863
H2' 0.40940 -0.10768 0.23665
C3' 0.40085 0.16781 0.22766
H3' 0.25693 0.21079 0.19951
C4' 0.50146 0.29354 0.24174
C5' 0.68670 0.23290 0.27760
H5' 0.76696 0.32751 0.28926
C6' 0.77235 0.05278 0.29989
C7' 0.97649 -0.00951 0.33925
H7a' 1.12210 0.00027 0.31483
H7b' 0.95954 0.07660 0.37227
C8 0.48759 -0.28010 0.56420
H8a 0.58572 -0.37873 0.59765
H8b 0.34597 -0.32378 0.55420
H8c 0.42558 -0.15501 0.58195
C8' 0.40931 0.48950 0.21823
H8a' 0.47012 0.51805 0.17548
H8b' 0.45608 0.57415 0.24537
H8c' 0.22926 0.52870 0.21520
C1D 0.77431 -0.06862 0.11094
C2D 0.56571 -0.02818 0.08612
C3D 0.51197 -0.15578 0.05851
C4D 0.66593 -0.32086 0.05604
C5D 0.87286 -0.35543 0.08151
C6D 0.93169 -0.23169 0.10928
C7D 0.28548 -0.10875 0.03205
H2D 0.44665 0.09937 0.08802
H4D 0.62692 -0.42061 0.03491
H6D 1.09265 -0.26082 0.12875
O1D 0.14977 0.03115 0.03337
O2D 0.25145 -0.23936 0.00691
H*1D 0.10532 -0.20129 -0.00897
N1D 0.83366 0.06864 0.14033
O11D 0.71815 0.21912 0.13068
O12D 0.99279 0.01843 0.17153
N2D 1.03968 -0.53305 0.07865
O21D 0.99261 -0.63074 0.04980
O22D 1.20886 -0.56524 0.10531
