#------------------------------------------------------------------------------
#$Date: 2023-12-20 16:51:01 +0200 (Wed, 20 Dec 2023) $
#$Revision: 2889 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/67/20006742.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_20006742
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)=-3.07154E-01 E(coul)=-9.16092E+00 E(vdW)= 2.77794E+00 Density= 1.42419           
;
_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                 79.04
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.954
_cell_length_b                   8.264
_cell_length_c                   12.110
_cell_volume                     2157.017
_cod_data_source_file            XXV-1_Dzyabchenko_00007_-3.07154E-01.cif
_cod_data_source_block           00007_-3.07154E-01
_cod_original_sg_symbol_H-M      'P 21/c  '
_tcod_database_code              20006742
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 0.31920 -0.30187 0.31715
H0 0.33514 -0.18180 0.33345
H0' 0.27871 -0.32971 0.38049
N1 0.30277 -0.30400 0.20675
C1 0.28416 -0.46254 0.17950
C2 0.24716 -0.48062 0.09875
H2 0.23323 -0.37420 0.05878
C3 0.22799 -0.63158 0.07160
H3 0.19935 -0.64278 0.00898
C4 0.24444 -0.76991 0.12525
C5 0.28081 -0.75036 0.20568
H5 0.29431 -0.85543 0.24805
C6 0.30138 -0.59871 0.23315
C7 0.34137 -0.58142 0.32207
H7a 0.31374 -0.60697 0.40466
H7b 0.37877 -0.66885 0.30763
N1' 0.36740 -0.41905 0.32454
C1' 0.42084 -0.39136 0.23881
C2' 0.47829 -0.45008 0.25326
H2' 0.48113 -0.51486 0.32917
C3' 0.53067 -0.42386 0.17271
H3' 0.57463 -0.47022 0.18563
C4' 0.52769 -0.33613 0.07538
C5' 0.47053 -0.27764 0.06232
H5' 0.46699 -0.20996 -0.01233
C6' 0.41685 -0.30492 0.14223
C7' 0.35468 -0.23885 0.12528
H7a' 0.35424 -0.10786 0.13373
H7b' 0.34770 -0.26569 0.04106
C8 0.22281 -0.93531 0.09590
H8a 0.19079 -0.98753 0.16634
H8b 0.26149 -1.01802 0.07342
H8c 0.19887 -0.92904 0.02533
C8' 0.58538 -0.30651 -0.01248
H8a' 0.62342 -0.38311 0.00142
H8b' 0.60052 -0.18178 -0.01138
H8c' 0.57713 -0.33253 -0.09632
C1D 0.11153 -0.28714 0.30848
C2D 0.08157 -0.19318 0.24110
C3D 0.05556 -0.26798 0.15844
C4D 0.05976 -0.43433 0.14418
C5D 0.09021 -0.52356 0.21364
C6D 0.11657 -0.45313 0.29659
C7D 0.02344 -0.16371 0.08677
H2D 0.07831 -0.06462 0.25208
H4D 0.03994 -0.49373 0.08081
H6D 0.13996 -0.52414 0.34956
O1D 0.01900 -0.02111 0.09668
O2D 0.00038 -0.24680 0.01086
H*1D -0.01932 -0.17399 -0.03173
N1D 0.13965 -0.20704 0.39751
O11D 0.13822 -0.06301 0.40143
O12D 0.16163 -0.29268 0.45879
N2D 0.09473 -0.70283 0.19850
O21D 0.08544 -0.75657 0.11185
O22D 0.10720 -0.78045 0.27409
