#------------------------------------------------------------------------------
#$Date: 2023-12-20 17:50:26 +0200 (Wed, 20 Dec 2023) $
#$Revision: 3089 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/69/20006940.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_20006940
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)= 2.78433E+00 E(coul)=-7.76787E+00 E(vdW)= 5.13603E+00 Density= 1.39812           
;
_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                103.05
_cell_angle_beta                 93.66
_cell_angle_gamma                103.87
_cell_formula_units_Z            2
_cell_length_a                   8.203
_cell_length_b                   10.678
_cell_length_c                   13.366
_cell_volume                     1098.612
_cod_data_source_file            XXV-1_Dzyabchenko_00153__2.78433E_00.cif
_cod_data_source_block           00153_+2.78433E+00
_cod_original_sg_symbol_H-M      'P -1    '
_tcod_database_code              20006940
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 -0.72475 -0.18659 -0.19448
H0 -0.82774 -0.27079 -0.23492
H0' -0.72791 -0.17462 -0.11206
N1 -0.56588 -0.21285 -0.22192
C1 -0.42655 -0.10139 -0.17392
C2 -0.26534 -0.12058 -0.16015
H2 -0.24947 -0.21946 -0.18586
C3 -0.12908 -0.01542 -0.11323
H3 -0.00555 -0.03251 -0.10329
C4 -0.14934 0.11253 -0.07711
C5 -0.30997 0.13016 -0.09062
H5 -0.32879 0.22816 -0.06368
C6 -0.44903 0.02525 -0.13924
C7 -0.62413 0.04806 -0.15287
H7a -0.67066 0.06833 -0.07809
H7b -0.61817 0.13464 -0.18325
N1' -0.74630 -0.06688 -0.22135
C1' -0.73503 -0.07586 -0.32892
C2' -0.80786 0.00346 -0.37764
H2' -0.87164 0.06973 -0.33298
C3' -0.80055 -0.00400 -0.48134
H3' -0.85782 0.05817 -0.51748
C4' -0.72206 -0.09233 -0.54049
C5' -0.65124 -0.17108 -0.49146
H5' -0.58939 -0.23980 -0.53541
C6' -0.65532 -0.16356 -0.38623
C7' -0.57616 -0.25166 -0.33466
H7a' -0.65098 -0.35451 -0.36143
H7b' -0.45060 -0.24874 -0.35629
C8 0.00045 0.22742 -0.02504
H8a 0.11741 0.21070 -0.05205
H8b 0.01406 0.24154 0.05825
H8c -0.01308 0.31982 -0.04136
C8' -0.71580 -0.10077 -0.65449
H8a' -0.82504 -0.17464 -0.70097
H8b' -0.60325 -0.12799 -0.67971
H8c' -0.71521 -0.00601 -0.67173
C1D 0.87059 -0.38987 0.37668
C2D 0.76076 -0.40273 0.29011
C3D 0.80690 -0.44727 0.19291
C4D 0.96089 -0.47819 0.18342
C5D 1.06685 -0.46378 0.27231
C6D 1.02494 -0.41978 0.37006
C7D 0.68596 -0.46029 0.10061
H2D 0.64174 -0.37885 0.29739
H4D 0.99822 -0.51265 0.10900
H6D 1.10857 -0.40924 0.43799
O1D 0.55325 -0.43472 0.10593
O2D 0.74204 -0.50338 0.01204
H*1D 0.65985 -0.50948 -0.04332
N1D 0.82137 -0.34206 0.48152
O11D 0.69258 -0.30911 0.48517
O12D 0.91414 -0.34015 0.55453
N2D 1.23302 -0.49701 0.26216
O21D 1.26186 -0.54133 0.17697
O22D 1.32575 -0.47702 0.33969
