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#$Date: 2023-12-20 17:38:23 +0200 (Wed, 20 Dec 2023) $
#$Revision: 2954 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/68/20006806.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_20006806
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)= 2.24844E-01 E(coul)=-8.46821E+00 E(vdW)= 3.30408E+00 Density= 1.39796           
;
_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                 53.01
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.091
_cell_length_b                   40.166
_cell_length_c                   8.465
_cell_volume                     2197.321
_cod_data_source_file            XXV-1_Dzyabchenko_00012__2.24844E-01.cif
_cod_data_source_block           00012_+2.24844E-01
_cod_original_sg_symbol_H-M      'P 21/c  '
_tcod_database_code              20006806
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 -0.69979 0.35730 0.21786
H0 -0.80415 0.34630 0.19251
H0' -0.72332 0.38399 0.23132
N1 -0.74644 0.34401 0.39986
C1 -0.60572 0.35671 0.43446
C2 -0.66280 0.35666 0.62597
H2 -0.81254 0.34711 0.74410
C3 -0.53145 0.36904 0.66413
H3 -0.57877 0.36879 0.81333
C4 -0.33921 0.38232 0.51258
C5 -0.28487 0.38242 0.32350
H5 -0.13687 0.39245 0.20379
C6 -0.41461 0.36957 0.28160
C7 -0.35008 0.37007 0.07185
H7a -0.35106 0.39553 0.02880
H7b -0.19337 0.36090 -0.03064
N1' -0.48767 0.35029 0.05122
C1' -0.44692 0.31533 0.03348
C2' -0.28334 0.30231 -0.14814
H2' -0.19134 0.31895 -0.27163
C3' -0.24169 0.26870 -0.17023
H3' -0.11455 0.25916 -0.31202
C4' -0.36377 0.24682 -0.01216
C5' -0.52634 0.25999 0.16687
H5' -0.62248 0.24361 0.29139
C6' -0.56907 0.29400 0.19275
C7' -0.74920 0.30770 0.39176
H7a' -0.89445 0.30018 0.42122
H7b' -0.74744 0.29742 0.50897
C8 -0.19653 0.39611 0.55597
H8a -0.28105 0.41120 0.68929
H8b -0.07652 0.41153 0.43557
H8c -0.12153 0.37620 0.57813
C8' -0.31798 0.20993 -0.03844
H8a' -0.36075 0.19861 -0.12572
H8b' -0.40241 0.19720 0.10282
H8c' -0.15420 0.20523 -0.11438
C1D 0.67300 -0.05502 -0.11463
C2D 0.50979 -0.04325 -0.10988
C3D 0.33880 -0.03001 0.06534
C4D 0.33292 -0.02870 0.23232
C5D 0.50002 -0.04079 0.22062
C6D 0.67230 -0.05410 0.04891
C7D 0.16452 -0.01746 0.06654
H2D 0.51423 -0.04425 -0.23888
H4D 0.20216 -0.01857 0.36849
H6D 0.80018 -0.06334 0.04263
O1D 0.16445 -0.01820 -0.07356
O2D 0.00972 -0.00540 0.24029
H*1D -0.09551 0.00213 0.23133
N1D 0.85769 -0.06922 -0.30332
O11D 0.85616 -0.06915 -0.44317
O12D 0.99440 -0.07962 -0.30135
N2D 0.49424 -0.03933 0.40037
O21D 0.34753 -0.02641 0.54417
O22D 0.63657 -0.05114 0.38822
