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#$Date: 2023-12-20 17:44:16 +0200 (Wed, 20 Dec 2023) $
#$Revision: 3018 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/68/20006870.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_20006870
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)= 1.80814E+00 E(coul)=-6.02290E+00 E(vdW)= 2.01310E+00 Density= 1.43521           
;
_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                 86.14
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.025
_cell_length_b                   42.781
_cell_length_c                   8.324
_cell_volume                     2140.690
_cod_data_source_file            XXV-1_Dzyabchenko_00079__1.80814E_00.cif
_cod_data_source_block           00079_+1.80814E+00
_cod_original_sg_symbol_H-M      'P 21/c  '
_tcod_database_code              20006870
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 0.75128 0.34586 0.18441
H0 0.78713 0.37065 0.18678
H0' 0.85525 0.33417 0.26697
N1 0.51903 0.34100 0.23546
C1 0.46166 0.30864 0.22697
C2 0.27727 0.29749 0.31956
H2 0.18219 0.31356 0.39606
C3 0.21932 0.26640 0.31515
H3 0.07620 0.25827 0.38782
C4 0.34532 0.24522 0.21956
C5 0.52860 0.25652 0.12905
H5 0.62818 0.24064 0.05383
C6 0.58801 0.28800 0.13025
C7 0.79076 0.29967 0.02921
H7a 0.94130 0.29103 0.07907
H7b 0.78981 0.29065 -0.09227
N1' 0.80264 0.33376 0.02351
C1' 0.66163 0.34753 -0.08848
C2' 0.72961 0.34777 -0.25178
H2' 0.88781 0.33761 -0.28995
C3' 0.59844 0.36113 -0.36222
H3' 0.65429 0.36108 -0.48790
C4' 0.39574 0.37512 -0.31322
C5' 0.33077 0.37491 -0.15086
H5' 0.17451 0.38547 -0.11006
C6' 0.45990 0.36110 -0.03755
C7' 0.38353 0.36128 0.14024
H7a' 0.39284 0.38490 0.18747
H7b' 0.21124 0.35406 0.15651
C8 0.28136 0.21110 0.21684
H8a 0.27075 0.20122 0.33734
H8b 0.40186 0.19753 0.14372
H8c 0.12014 0.20797 0.16797
C8' 0.25351 0.38992 -0.43527
H8a' 0.34469 0.40797 -0.50371
H8b' 0.10562 0.40057 -0.37749
H8c' 0.20047 0.37271 -0.52064
C1D 0.70451 0.05537 -0.31793
C2D 0.55165 0.03969 -0.21659
C3D 0.36449 0.02697 -0.28014
C4D 0.33251 0.03005 -0.44277
C5D 0.49010 0.04596 -0.53970
C6D 0.67791 0.05887 -0.48050
C7D 0.20187 0.01014 -0.16807
H2D 0.57626 0.03730 -0.09088
H4D 0.18904 0.02037 -0.49353
H6D 0.79809 0.07111 -0.55735
O1D 0.22404 0.00707 -0.02835
O2D 0.03003 -0.00104 -0.24066
H*1D -0.06663 -0.01142 -0.16334
N1D 0.90627 0.06906 -0.24985
O11D 0.92394 0.06606 -0.10899
O12D 1.03636 0.08206 -0.34115
N2D 0.45572 0.04930 -0.71508
O21D 0.27516 0.04350 -0.75752
O22D 0.61101 0.05747 -0.80105
