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#$Date: 2023-12-20 17:45:26 +0200 (Wed, 20 Dec 2023) $
#$Revision: 3031 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/68/20006883.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_20006883
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)= 1.89907E+00 E(coul)=-9.79382E+00 E(vdW)= 6.05516E+00 Density= 1.39029           
;
_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                 75.17
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.011
_cell_length_b                   6.054
_cell_length_c                   37.716
_cell_volume                     2209.696
_cod_data_source_file            XXV-1_Dzyabchenko_00092__1.89907E_00.cif
_cod_data_source_block           00092_+1.89907E+00
_cod_original_sg_symbol_H-M      'P 21/c  '
_tcod_database_code              20006883
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 0.37936 -0.61463 0.06912
H0 0.38486 -0.72736 0.09099
H0' 0.47435 -0.62813 0.04765
N1 0.26331 -0.67585 0.05477
C1 0.24822 -0.52479 0.02692
C2 0.17763 -0.59151 0.00136
H2 0.13623 -0.75631 0.00313
C3 0.16269 -0.45050 -0.02599
H3 0.10782 -0.50554 -0.04548
C4 0.21935 -0.23850 -0.02908
C5 0.28986 -0.17470 -0.00372
H5 0.33418 -0.01146 -0.00546
C6 0.30437 -0.31410 0.02447
C7 0.38263 -0.23874 0.05193
H7a 0.49229 -0.22712 0.03850
H7b 0.34882 -0.07536 0.06204
N1' 0.36543 -0.39011 0.08294
C1' 0.23797 -0.36208 0.11022
C2' 0.22490 -0.19026 0.13545
H2' 0.31166 -0.08244 0.13386
C3' 0.10394 -0.16054 0.16226
H3' 0.09610 -0.02671 0.18150
C4' -0.00783 -0.30330 0.16514
C5' 0.00666 -0.47390 0.14011
H5' -0.07839 -0.58597 0.14169
C6' 0.12764 -0.50472 0.11247
C7' 0.14020 -0.69417 0.08536
H7a' 0.14541 -0.85010 0.09925
H7b' 0.04952 -0.70115 0.07475
C8 0.20328 -0.08491 -0.05932
H8a 0.19309 -0.17687 -0.08322
H8b 0.29165 0.02390 -0.06792
H8c 0.11170 0.01741 -0.05036
C8' -0.13977 -0.27061 0.19487
H8a' -0.22172 -0.37676 0.19059
H8b' -0.17557 -0.10130 0.19561
H8c' -0.12481 -0.30970 0.22170
C1D 0.46553 0.92208 0.20163
C2D 0.33839 0.83352 0.21881
C3D 0.29969 0.63367 0.20636
C4D 0.38771 0.52557 0.17714
C5D 0.51409 0.62054 0.16077
C6D 0.55576 0.81886 0.17245
C7D 0.16178 0.54154 0.22541
H2D 0.27032 0.91699 0.24140
H4D 0.35932 0.37137 0.16724
H6D 0.65396 0.88985 0.15944
O1D 0.08395 0.62963 0.25048
O2D 0.13513 0.35110 0.21143
H*1D 0.04648 0.30156 0.22466
N1D 0.50747 1.13728 0.21504
O11D 0.42542 1.22703 0.23925
O12D 0.62014 1.20479 0.20064
N2D 0.60923 0.50345 0.12939
O21D 0.57892 0.31984 0.12307
O22D 0.70908 0.60086 0.11276
