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#$Date: 2023-12-20 17:41:30 +0200 (Wed, 20 Dec 2023) $
#$Revision: 2989 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/68/20006841.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_20006841
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)= 1.33113E+00 E(coul)=-7.70504E+00 E(vdW)= 3.41187E+00 Density= 1.41259           
;
_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                 78.59
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.634
_cell_length_b                   10.111
_cell_length_c                   10.142
_cell_volume                     2174.631
_cod_data_source_file            XXV-1_Dzyabchenko_00049__1.33113E_00.cif
_cod_data_source_block           00049_+1.33113E+00
_cod_original_sg_symbol_H-M      'P 21/c  '
_tcod_database_code              20006841
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 0.29722 -0.17242 0.34078
H0 0.29125 -0.19409 0.44710
H0' 0.28152 -0.25726 0.29115
N1 0.25916 -0.05820 0.32320
C1 0.26789 -0.02222 0.18443
C2 0.22166 0.05182 0.14015
H2 0.18014 0.08003 0.21176
C3 0.22845 0.08678 0.00690
H3 0.19210 0.14397 -0.02519
C4 0.28136 0.04752 -0.08735
C5 0.32670 -0.02657 -0.04238
H5 0.36811 -0.05773 -0.11317
C6 0.32105 -0.06132 0.09245
C7 0.37182 -0.14296 0.13861
H7a 0.37103 -0.24350 0.10095
H7b 0.41799 -0.10282 0.09739
N1' 0.36331 -0.14883 0.28502
C1' 0.38533 -0.03369 0.34336
C2' 0.44961 -0.01904 0.34045
H2' 0.48134 -0.09533 0.29442
C3' 0.47212 0.09008 0.39702
H3' 0.52200 0.09937 0.39373
C4' 0.43110 0.18777 0.46017
C5' 0.36742 0.17174 0.46317
H5' 0.33480 0.24607 0.51098
C6' 0.34385 0.06285 0.40478
C7' 0.27350 0.04822 0.40986
H7a' 0.24951 0.02697 0.51233
H7b' 0.25417 0.14005 0.38084
C8 0.28835 0.08546 -0.23363
H8a 0.30919 0.00552 -0.29919
H8b 0.31821 0.17174 -0.25741
H8c 0.24292 0.10805 -0.25849
C8' 0.45599 0.30683 0.52325
H8a' 0.50050 0.28471 0.55269
H8b' 0.42307 0.33931 0.61220
H8c' 0.46414 0.38930 0.45334
C1D 0.08903 0.04025 0.46079
C2D 0.05695 0.05006 0.35632
C3D 0.05518 -0.05891 0.27388
C4D 0.08522 -0.17541 0.29658
C5D 0.11679 -0.18067 0.40245
C6D 0.11948 -0.07426 0.48628
C7D 0.02020 -0.04572 0.16170
H2D 0.03372 0.14007 0.33872
H4D 0.08427 -0.26027 0.23387
H6D 0.14414 -0.08016 0.56774
O1D -0.00602 0.05243 0.13943
O2D 0.02142 -0.15497 0.08946
H*1D -0.00151 -0.14022 0.02019
N1D 0.09127 0.15753 0.54954
O11D 0.06931 0.25828 0.51880
O12D 0.11494 0.14254 0.64510
N2D 0.14936 -0.30605 0.42690
O21D 0.15298 -0.39076 0.34396
O22D 0.16954 -0.31318 0.52779
