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#$Date: 2023-12-20 17:39:25 +0200 (Wed, 20 Dec 2023) $
#$Revision: 2966 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/68/20006818.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_20006818
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)= 6.21996E-01 E(coul)=-7.71610E+00 E(vdW)= 2.54785E+00 Density= 1.42393           
;
_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                 84.11
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.135
_cell_length_b                   42.114
_cell_length_c                   8.395
_cell_volume                     2157.560
_cod_data_source_file            XXV-1_Dzyabchenko_00025__6.21996E-01.cif
_cod_data_source_block           00025_+6.21996E-01
_cod_original_sg_symbol_H-M      'P 21/c  '
_tcod_database_code              20006818
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 -0.84034 0.34270 0.26480
H0 -0.94601 0.36225 0.23930
H0' -0.88062 0.33563 0.38831
N1 -0.87833 0.31636 0.15994
C1 -0.73462 0.29049 0.18436
C2 -0.79120 0.25996 0.13980
H2 -0.94289 0.25653 0.08817
C3 -0.65722 0.23453 0.16336
H3 -0.70422 0.21112 0.12813
C4 -0.46306 0.23864 0.23426
C5 -0.40938 0.26899 0.27887
H5 -0.25986 0.27280 0.33340
C6 -0.54145 0.29508 0.25392
C7 -0.47759 0.32818 0.30442
H7a -0.49435 0.32981 0.43436
H7b -0.30727 0.33280 0.26396
N1' -0.61355 0.35289 0.24284
C1' -0.55020 0.36106 0.07934
C2' -0.37210 0.38121 0.04228
H2' -0.28629 0.39026 0.13816
C3' -0.30868 0.38975 -0.11386
H3' -0.17059 0.40537 -0.13982
C4' -0.42278 0.37880 -0.23854
C5' -0.59995 0.35900 -0.20020
H5' -0.69031 0.35014 -0.29447
C6' -0.66468 0.34974 -0.04307
C7' -0.86044 0.32792 -0.00498
H7a' -1.01054 0.34056 -0.02284
H7b' -0.84995 0.30784 -0.08596
C8 -0.31752 0.21060 0.26112
H8a -0.36648 0.19930 0.37556
H8b -0.14771 0.21776 0.26031
H8c -0.32619 0.19273 0.16866
C8' -0.35321 0.38850 -0.40952
H8a' -0.29027 0.41263 -0.41545
H8b' -0.48923 0.38737 -0.48215
H8c' -0.22440 0.37310 -0.46400
C1D 0.69346 -0.05711 0.22232
C2D 0.53364 -0.04244 0.14419
C3D 0.35905 -0.02794 0.23447
C4D 0.34630 -0.02828 0.40031
C5D 0.51022 -0.04326 0.47338
C6D 0.68592 -0.05789 0.38731
C7D 0.18855 -0.01226 0.14713
H2D 0.54340 -0.04217 0.01602
H4D 0.21269 -0.01720 0.47154
H6D 0.81125 -0.06937 0.44594
O1D 0.19436 -0.01153 0.00544
O2D 0.02985 0.00079 0.24414
H*1D -0.07269 0.01031 0.18162
N1D 0.88165 -0.07273 0.12557
O11D 0.86704 -0.07651 -0.01358
O12D 1.03419 -0.08036 0.19412
N2D 0.49695 -0.04360 0.65208
O21D 0.32970 -0.03487 0.72351
O22D 0.65420 -0.05251 0.71156
