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#$Date: 2023-12-20 17:39:15 +0200 (Wed, 20 Dec 2023) $
#$Revision: 2964 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/68/20006816.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_20006816
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)= 5.91017E-01 E(coul)=-1.02675E+01 E(vdW)= 4.77112E+00 Density= 1.39356           
;
_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                 107.84
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.991
_cell_length_b                   10.661
_cell_length_c                   10.348
_cell_volume                     2204.378
_cod_data_source_file            XXV-1_Dzyabchenko_00023__5.91017E-01.cif
_cod_data_source_block           00023_+5.91017E-01
_cod_original_sg_symbol_H-M      'P 21/c  '
_tcod_database_code              20006816
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 0.30537 -0.17081 -0.40760
H0 0.31482 -0.27053 -0.39400
H0' 0.26564 -0.15643 -0.50187
N1 0.28471 -0.12354 -0.29530
C1 0.27469 0.00917 -0.30582
C2 0.23389 0.06594 -0.23901
H2 0.21060 0.00820 -0.18105
C3 0.22276 0.19333 -0.24841
H3 0.19099 0.23528 -0.19601
C4 0.25131 0.26845 -0.32641
C5 0.29133 0.21097 -0.39288
H5 0.31414 0.26705 -0.45341
C6 0.30392 0.08240 -0.38302
C7 0.34821 0.02210 -0.45748
H7a 0.32267 0.02277 -0.56612
H7b 0.39383 0.07569 -0.44091
N1' 0.36522 -0.10766 -0.41555
C1' 0.41822 -0.11928 -0.29058
C2' 0.48423 -0.10499 -0.29023
H2' 0.49385 -0.08578 -0.38461
C3' 0.53633 -0.11694 -0.17173
H3' 0.58700 -0.10562 -0.17377
C4' 0.52440 -0.14524 -0.04948
C5' 0.45875 -0.15997 -0.05126
H5' 0.44822 -0.18146 0.04197
C6' 0.40531 -0.14650 -0.16990
C7' 0.33365 -0.16333 -0.16834
H7a' 0.32456 -0.26158 -0.15192
H7b' 0.32555 -0.11118 -0.08497
C8 0.23842 0.40807 -0.33728
H8a 0.20015 0.43157 -0.43156
H8b 0.28333 0.45970 -0.33433
H8c 0.22127 0.44169 -0.25455
C8' 0.58182 -0.15928 0.08015
H8a' 0.59828 -0.25621 0.09639
H8b' 0.56756 -0.12948 0.16758
H8c' 0.62460 -0.10342 0.07709
C1D -0.08739 -0.04632 0.44090
C2D -0.05553 -0.05535 0.34272
C3D -0.05288 0.04967 0.26520
C4D -0.08185 0.16152 0.28650
C5D -0.11323 0.16617 0.38601
C6D -0.11677 0.06360 0.46483
C7D -0.01816 0.03742 0.15978
H2D -0.03313 -0.14177 0.32621
H4D -0.08021 0.24329 0.22754
H6D -0.14127 0.06896 0.54138
O1D 0.00714 -0.05680 0.13888
O2D -0.01849 0.14266 0.09185
H*1D 0.00422 0.12876 0.02676
N1D -0.09031 -0.15924 0.52462
O11D -0.07571 -0.25766 0.48702
O12D -0.10693 -0.14324 0.62367
N2D -0.14473 0.28671 0.40842
O21D -0.14750 0.36915 0.32905
O22D -0.16494 0.29262 0.50401
