#------------------------------------------------------------------------------
#$Date: 2023-12-20 17:38:18 +0200 (Wed, 20 Dec 2023) $
#$Revision: 2953 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/68/20006805.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_20006805
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)= 2.12790E-01 E(coul)=-9.57562E+00 E(vdW)= 4.42781E+00 Density= 1.37184           
;
_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                 66.41
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.914
_cell_length_b                   35.838
_cell_length_c                   7.649
_cell_volume                     2239.348
_cod_data_source_file            XXV-1_Dzyabchenko_00011__2.12790E-01.cif
_cod_data_source_block           00011_+2.12790E-01
_cod_original_sg_symbol_H-M      'P 21/c  '
_tcod_database_code              20006805
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 0.35142 0.13282 -0.65599
H0 0.36847 0.10287 -0.66223
H0' 0.30823 0.14084 -0.76429
N1 0.23032 0.14284 -0.46918
C1 0.20945 0.18241 -0.45150
C2 0.06504 0.19705 -0.31581
H2 -0.02811 0.17813 -0.22736
C3 0.04077 0.23502 -0.29683
H3 -0.07186 0.24575 -0.19107
C4 0.15913 0.25975 -0.41452
C5 0.30138 0.24489 -0.54935
H5 0.39491 0.26342 -0.64156
C6 0.32908 0.20654 -0.56886
C7 0.48700 0.19110 -0.71872
H7a 0.48857 0.19548 -0.86010
H7b 0.59126 0.20589 -0.71409
N1' 0.50635 0.15120 -0.69463
C1' 0.56432 0.14276 -0.54979
C2' 0.73049 0.14638 -0.59012
H2' 0.81184 0.15540 -0.73028
C3' 0.79013 0.13809 -0.45418
H3' 0.91908 0.14106 -0.48845
C4' 0.68611 0.12540 -0.27366
C5' 0.52173 0.12170 -0.23574
H5' 0.43881 0.11206 -0.09711
C6' 0.45878 0.13046 -0.37069
C7' 0.27723 0.12606 -0.32435
H7a' 0.24576 0.09660 -0.31392
H7b' 0.20536 0.13846 -0.18706
C8 0.13105 0.30139 -0.39362
H8a 0.04121 0.31013 -0.44809
H8b 0.24314 0.31668 -0.47079
H8c 0.08572 0.30980 -0.24492
C8' 0.75265 0.11607 -0.12562
H8a' 0.88011 0.10757 -0.19221
H8b' 0.68432 0.09354 -0.03370
H8c' 0.74618 0.14004 -0.03599
C1D 0.32580 -0.04135 0.43382
C2D 0.26634 -0.03031 0.30076
C3D 0.10055 -0.03447 0.34329
C4D -0.00301 -0.04950 0.51676
C5D 0.06203 -0.06017 0.64567
C6D 0.22614 -0.05642 0.60799
C7D 0.03940 -0.02232 0.19707
H2D 0.34631 -0.01869 0.16668
H4D -0.13112 -0.05288 0.55159
H6D 0.27428 -0.06484 0.70952
O1D 0.12456 -0.00936 0.04729
O2D -0.11988 -0.02749 0.25172
H*1D -0.15092 -0.01926 0.15308
N1D 0.50426 -0.03694 0.38833
O11D 0.58970 -0.02687 0.23141
O12D 0.54932 -0.04374 0.51205
N2D -0.04949 -0.07637 0.83290
O21D -0.19142 -0.07826 0.86388
O22D 0.01066 -0.08633 0.93887
