#------------------------------------------------------------------------------
#$Date: 2023-12-20 17:41:42 +0200 (Wed, 20 Dec 2023) $
#$Revision: 2991 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/68/20006843.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_20006843
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)= 1.36792E+00 E(coul)=-7.13893E+00 E(vdW)= 3.15031E+00 Density= 1.42265           
;
_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                 64.51
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.673
_cell_length_b                   11.959
_cell_length_c                   15.784
_cell_volume                     2159.314
_cod_data_source_file            XXV-1_Dzyabchenko_00052__1.36792E_00.cif
_cod_data_source_block           00052_+1.36792E+00
_cod_original_sg_symbol_H-M      'P 21/c  '
_tcod_database_code              20006843
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 0.20026 0.31905 0.26667
H0 0.27813 0.36341 0.22001
H0' 0.13486 0.37988 0.30757
N1 0.15727 0.25306 0.21107
C1 0.05739 0.18888 0.27005
C2 -0.01996 0.15139 0.23481
H2 -0.00279 0.17201 0.16371
C3 -0.11750 0.09042 0.29024
H3 -0.17620 0.06234 0.26159
C4 -0.14212 0.06590 0.38335
C5 -0.06518 0.10412 0.41768
H5 -0.08208 0.08594 0.48931
C6 0.03488 0.16463 0.36222
C7 0.11776 0.20546 0.40219
H7a 0.07626 0.27177 0.45280
H7b 0.13706 0.13840 0.43943
N1' 0.22711 0.24894 0.32974
C1' 0.30929 0.16386 0.27895
C2' 0.37625 0.11375 0.31900
H2' 0.36471 0.14062 0.38749
C3' 0.45692 0.03244 0.27138
H3' 0.50783 -0.00515 0.30363
C4' 0.47470 -0.00076 0.18143
C5' 0.40831 0.05004 0.14222
H5' 0.42016 0.02557 0.07293
C6' 0.32507 0.13139 0.18989
C7' 0.25346 0.18564 0.14471
H7a' 0.30923 0.23960 0.08750
H7b' 0.21871 0.12236 0.11462
C8 -0.24974 -0.00043 0.44408
H8a -0.31559 0.00399 0.41735
H8b -0.28869 0.03057 0.51556
H8c -0.22867 -0.08811 0.44622
C8' 0.56423 -0.08942 0.12941
H8a' 0.65242 -0.05611 0.10258
H8b' 0.55150 -0.12208 0.07042
H8c' 0.55894 -0.15912 0.17520
C1D -0.23167 0.16331 -0.19513
C2D -0.16254 0.11213 -0.15874
C3D -0.19095 0.12484 -0.06395
C4D -0.28726 0.18798 -0.00713
C5D -0.35398 0.23771 -0.04667
C6D -0.32822 0.22679 -0.14056
C7D -0.11484 0.06868 -0.02637
H2D -0.08809 0.06332 -0.20262
H4D -0.31027 0.19854 0.06608
H6D -0.38087 0.26589 -0.16993
O1D -0.03182 0.01408 -0.07299
O2D -0.14951 0.08607 0.06447
H*1D -0.09782 0.04839 0.08394
N1D -0.20119 0.14980 -0.29719
O11D -0.11359 0.10042 -0.34379
O12D -0.26655 0.18933 -0.32522
N2D -0.45787 0.30593 0.01443
O21D -0.48078 0.31065 0.09594
O22D -0.51098 0.35113 -0.02238
