#------------------------------------------------------------------------------
#$Date: 2023-12-20 17:42:25 +0200 (Wed, 20 Dec 2023) $
#$Revision: 2999 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/68/20006851.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_20006851
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)= 1.40552E+00 E(coul)=-1.18511E+01 E(vdW)= 6.19346E+00 Density= 1.37077           
;
_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                88.02
_cell_angle_beta                 84.13
_cell_angle_gamma                87.82
_cell_formula_units_Z            2
_cell_length_a                   6.241
_cell_length_b                   12.218
_cell_length_c                   14.790
_cell_volume                     1120.516
_cod_data_source_file            XXV-1_Dzyabchenko_00060__1.40552E_00.cif
_cod_data_source_block           00060_+1.40552E+00
_cod_original_sg_symbol_H-M      'P -1    '
_tcod_database_code              20006851
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 -0.79156 0.14569 0.19538
H0 -0.79190 0.20369 0.13836
H0' -0.89257 0.07868 0.18324
N1 -0.57282 0.10436 0.20225
C1 -0.56325 0.03117 0.27937
C2 -0.39169 -0.04492 0.28131
H2 -0.27004 -0.04704 0.22429
C3 -0.37931 -0.11719 0.35422
H3 -0.24533 -0.17541 0.35429
C4 -0.53951 -0.11698 0.42736
C5 -0.70952 -0.04161 0.42439
H5 -0.83495 -0.03958 0.48022
C6 -0.72323 0.03321 0.35174
C7 -0.91254 0.11509 0.35061
H7a -1.05794 0.07251 0.34094
H7b -0.94132 0.15462 0.41534
N1' -0.87921 0.19865 0.27798
C1' -0.74499 0.28462 0.29897
C2' -0.83217 0.36821 0.35461
H2' -0.99957 0.36627 0.38041
C3' -0.70748 0.45265 0.37524
H3' -0.77821 0.51649 0.41834
C4' -0.49169 0.45738 0.34004
C5' -0.40742 0.37439 0.28449
H5' -0.24092 0.37601 0.25670
C6' -0.53037 0.28744 0.26388
C7' -0.43265 0.19742 0.20252
H7a' -0.40312 0.22971 0.13312
H7b' -0.27832 0.16904 0.22347
C8 -0.52605 -0.19717 0.50682
H8a -0.62593 -0.26692 0.50077
H8b -0.57951 -0.15904 0.57068
H8c -0.36195 -0.22864 0.51057
C8' -0.35664 0.55101 0.36237
H8a' -0.42370 0.62912 0.33919
H8b' -0.19292 0.54217 0.33048
H8c' -0.34938 0.55506 0.43524
C1D -0.64792 -0.26183 0.14474
C2D -0.50959 -0.18128 0.11103
C3D -0.30874 -0.21205 0.06851
C4D -0.24897 -0.32198 0.06023
C5D -0.39285 -0.39983 0.09503
C6D -0.59362 -0.37210 0.13767
C7D -0.16229 -0.12342 0.03267
H2D -0.55569 -0.09630 0.11741
H4D -0.09466 -0.34698 0.02761
H6D -0.70285 -0.43348 0.16420
O1D -0.20826 -0.02861 0.03859
O2D 0.02451 -0.16149 -0.00647
H*1D 0.10975 -0.10142 -0.02769
N1D -0.86432 -0.22895 0.19065
O11D -0.91078 -0.13351 0.19231
O12D -0.97607 -0.30037 0.22253
N2D -0.32885 -0.51822 0.08620
O21D -0.14118 -0.54221 0.08155
O22D -0.46960 -0.58103 0.08416
