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#$Date: 2023-12-20 16:50:56 +0200 (Wed, 20 Dec 2023) $
#$Revision: 2888 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/67/20006741.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_20006741
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)=-3.11392E-01 E(coul)=-9.20906E+00 E(vdW)= 2.18565E+00 Density= 1.43612           
;
_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                 72.84
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.070
_cell_length_b                   26.805
_cell_length_c                   7.545
_cell_volume                     2139.175
_cod_data_source_file            XXV-1_Dzyabchenko_00006_-3.11392E-01.cif
_cod_data_source_block           00006_-3.11392E-01
_cod_original_sg_symbol_H-M      'P 21/c  '
_tcod_database_code              20006741
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 0.32534 0.36834 -0.59657
H0 0.36661 0.36337 -0.74458
H0' 0.27167 0.40274 -0.57336
N1 0.24188 0.32672 -0.52355
C1 0.18973 0.33057 -0.32669
C2 0.07783 0.30554 -0.23859
H2 0.03284 0.28389 -0.32130
C3 0.02469 0.30895 -0.04951
H3 -0.06193 0.28932 0.01576
C4 0.08061 0.33805 0.05820
C5 0.19111 0.36294 -0.03088
H5 0.23635 0.38553 0.04938
C6 0.24724 0.35937 -0.22183
C7 0.36889 0.38725 -0.31553
H7a 0.35006 0.42709 -0.31392
H7b 0.43700 0.38161 -0.23978
N1' 0.42487 0.37189 -0.50816
C1' 0.49462 0.32630 -0.52797
C2' 0.61685 0.32683 -0.51216
H2' 0.65624 0.36176 -0.48579
C3' 0.68677 0.28362 -0.53246
H3' 0.78114 0.28488 -0.51984
C4' 0.63766 0.23838 -0.57171
C5' 0.51666 0.23839 -0.58822
H5' 0.47645 0.20387 -0.61789
C6' 0.44380 0.28164 -0.56555
C7' 0.31093 0.28035 -0.58464
H7a' 0.31558 0.27416 -0.72892
H7b' 0.25820 0.24953 -0.50578
C8 0.02092 0.34186 0.26545
H8a -0.07859 0.35151 0.29893
H8b 0.06694 0.37011 0.32554
H8c 0.02723 0.30665 0.33344
C8' 0.71515 0.19114 -0.59495
H8a' 0.80844 0.19652 -0.69240
H8b' 0.66985 0.16083 -0.64613
H8c' 0.72817 0.17937 -0.46403
C1D 0.34477 -0.04244 0.37728
C2D 0.27916 -0.03130 0.25257
C3D 0.14939 -0.03897 0.30476
C4D 0.08722 -0.05752 0.47941
C5D 0.15685 -0.06815 0.59975
C6D 0.28587 -0.06097 0.55236
C7D 0.08071 -0.02663 0.16743
H2D 0.32715 -0.01696 0.11757
H4D -0.01280 -0.06363 0.52165
H6D 0.33819 -0.06941 0.64733
O1D 0.13092 -0.01071 0.01691
O2D -0.04220 -0.03530 0.23090
H*1D -0.08019 -0.02675 0.13759
N1D 0.48456 -0.03415 0.32179
O11D 0.53008 -0.01065 0.18422
O12D 0.54121 -0.05160 0.41896
N2D 0.08996 -0.08802 0.78822
O21D -0.02156 -0.08194 0.84406
O22D 0.15235 -0.10864 0.87040
