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#$Date: 2023-12-20 17:40:34 +0200 (Wed, 20 Dec 2023) $
#$Revision: 2980 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/68/20006832.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_20006832
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)= 1.15091E+00 E(coul)=-7.98117E+00 E(vdW)= 3.35210E+00 Density= 1.40692           
;
_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                 73.82
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.050
_cell_length_b                   6.736
_cell_length_c                   14.643
_cell_volume                     2183.490
_cod_data_source_file            XXV-1_Dzyabchenko_00040__1.15091E_00.cif
_cod_data_source_block           00040_+1.15091E+00
_cod_original_sg_symbol_H-M      'P 21/c  '
_tcod_database_code              20006832
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 0.33391 0.33383 0.27910
H0 0.36196 0.42309 0.31133
H0' 0.28785 0.34040 0.32401
N1 0.33681 0.41431 0.18611
C1 0.30259 0.29530 0.13901
C2 0.28220 0.37852 0.06650
H2 0.29261 0.53143 0.04772
C3 0.24863 0.26820 0.02053
H3 0.23329 0.33554 -0.03529
C4 0.23353 0.07131 0.04621
C5 0.25368 -0.00919 0.11862
H5 0.24278 -0.16121 0.13955
C6 0.28843 0.09936 0.16507
C7 0.30988 0.00628 0.24448
H7a 0.27164 -0.01577 0.30672
H7b 0.32922 -0.13862 0.22301
N1' 0.35431 0.12939 0.27228
C1' 0.41408 0.11246 0.20992
C2' 0.44946 -0.05054 0.21820
H2' 0.43093 -0.16020 0.27180
C3' 0.50739 -0.06983 0.15982
H3' 0.53398 -0.19698 0.16749
C4' 0.53237 0.07449 0.09182
C5' 0.49698 0.23607 0.08469
H5' 0.51519 0.34925 0.03249
C6' 0.43795 0.25673 0.14227
C7' 0.40022 0.43642 0.13259
H7a' 0.41788 0.56802 0.15854
H7b' 0.40319 0.46260 0.05847
C8 0.19638 -0.04857 -0.00423
H8a 0.16605 0.04599 -0.02977
H8b 0.16921 -0.15889 0.04257
H8c 0.22511 -0.12563 -0.06540
C8' 0.59618 0.05345 0.02842
H8a' 0.61173 -0.09912 0.02653
H8b' 0.62732 0.14557 0.05308
H8c' 0.59911 0.09680 -0.04418
C1D 0.12798 0.30386 0.23653
C2D 0.10187 0.25703 0.16513
C3D 0.07190 0.07706 0.16927
C4D 0.06839 -0.05289 0.24404
C5D 0.09522 0.00031 0.31397
C6D 0.12535 0.17792 0.31204
C7D 0.04408 0.03003 0.09123
H2D 0.10457 0.35740 0.10733
H4D 0.04543 -0.19219 0.24820
H6D 0.14584 0.21658 0.36680
O1D 0.04623 0.13775 0.02624
O2D 0.01671 -0.14452 0.10198
H*1D 0.00006 -0.16548 0.05037
N1D 0.16014 0.49765 0.23237
O11D 0.15345 0.61661 0.17595
O12D 0.19032 0.52058 0.28571
N2D 0.09158 -0.13932 0.39472
O21D 0.07208 -0.30131 0.38892
O22D 0.10833 -0.07960 0.45966
