#------------------------------------------------------------------------------
#$Date: 2023-12-20 17:45:16 +0200 (Wed, 20 Dec 2023) $
#$Revision: 3029 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/68/20006881.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_20006881
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  P21/c                                                                      
***P21c_L1 P21c_L2 P21c_L3 P21c_L4                                                        
E(total)= 1.88454E+00 E(coul)=-7.99387E+00 E(vdW)= 4.05981E+00 Density= 1.38234           
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 50.66
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.649
_cell_length_b                   8.394
_cell_length_c                   14.474
_cell_volume                     2222.149
_cod_data_source_file            XXV-1_Dzyabchenko_00090__1.88454E_00.cif
_cod_data_source_block           00090_+1.88454E+00
_cod_original_sg_symbol_H-M      'P 21/c  '
_tcod_database_code              20006881
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C0 0.27293 -0.86458 0.16031
H0 0.27100 -0.94073 0.22264
H0' 0.23375 -0.90849 0.15093
N1 0.25364 -0.70367 0.20726
C1 0.25881 -0.59733 0.12504
C2 0.21988 -0.45473 0.16686
H2 0.18649 -0.42802 0.26064
C3 0.22318 -0.35074 0.09003
H3 0.19260 -0.24119 0.12428
C4 0.26479 -0.38647 -0.03122
C5 0.30279 -0.52868 -0.07149
H5 0.33552 -0.55875 -0.16486
C6 0.30092 -0.63440 0.00465
C7 0.34338 -0.78994 -0.04257
H7a 0.31827 -0.87023 -0.06623
H7b 0.39877 -0.76854 -0.12322
N1' 0.34542 -0.87018 0.04485
C1' 0.39859 -0.80619 0.05194
C2' 0.47175 -0.84883 -0.03397
H2' 0.48658 -0.92973 -0.10385
C3' 0.52406 -0.79043 -0.02877
H3' 0.58031 -0.82506 -0.09607
C4' 0.50501 -0.68885 0.06343
C5' 0.43222 -0.64822 0.14851
H5' 0.41615 -0.56949 0.22041
C6' 0.37865 -0.70439 0.14377
C7' 0.29902 -0.65736 0.23886
H7a' 0.27713 -0.71433 0.32306
H7b' 0.29457 -0.53001 0.25390
C8 0.26772 -0.27204 -0.11474
H8a 0.21865 -0.28044 -0.10592
H8b 0.31423 -0.29620 -0.20715
H8c 0.27210 -0.14966 -0.09555
C8' 0.56269 -0.62626 0.06903
H8a' 0.61360 -0.60260 -0.01983
H8b' 0.57413 -0.71098 0.11182
H8c' 0.54537 -0.51554 0.11905
C1D 0.10646 0.28619 -0.41139
C2D 0.08811 0.23281 -0.30521
C3D 0.06942 0.07379 -0.27418
C4D 0.06928 -0.02915 -0.34895
C5D 0.08805 0.02964 -0.45443
C6D 0.10690 0.18693 -0.48797
C7D 0.04981 0.01913 -0.15898
H2D 0.08820 0.31231 -0.24740
H4D 0.05499 -0.15208 -0.32623
H6D 0.12127 0.23030 -0.56996
O1D 0.04936 0.10397 -0.09293
O2D 0.03293 -0.13398 -0.13801
H*1D 0.02106 -0.16112 -0.06389
N1D 0.12638 0.45746 -0.44474
O11D 0.11368 0.54584 -0.36922
O12D 0.15374 0.49431 -0.54469
N2D 0.08750 -0.08067 -0.53502
O21D 0.07144 -0.21619 -0.50443
O22D 0.10292 -0.02580 -0.62437
