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#$Date: 2023-12-20 17:46:07 +0200 (Wed, 20 Dec 2023) $
#$Revision: 3039 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/68/20006891.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_20006891
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)= 2.00972E+00 E(coul)=-7.91147E+00 E(vdW)= 5.43549E-01 Density= 1.43026           
;
_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                 102.87
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.259
_cell_length_b                   8.318
_cell_length_c                   28.606
_cell_volume                     2147.783
_cod_data_source_file            XXV-1_Dzyabchenko_00100__2.00972E_00.cif
_cod_data_source_block           00100_+2.00972E+00
_cod_original_sg_symbol_H-M      'P 21/c  '
_tcod_database_code              20006891
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 0.07110 0.70869 -0.42780
H0 0.08840 0.62963 -0.45612
H0' 0.02443 0.82041 -0.44383
N1 -0.03154 0.63312 -0.40302
C1 -0.05232 0.73025 -0.36381
C2 -0.17976 0.71046 -0.34614
H2 -0.26020 0.62235 -0.36260
C3 -0.20352 0.80336 -0.30875
H3 -0.30288 0.78615 -0.29568
C4 -0.10164 0.92096 -0.28805
C5 0.02385 0.94016 -0.30607
H5 0.10445 1.02986 -0.29058
C6 0.05079 0.84569 -0.34346
C7 0.19003 0.86992 -0.36246
H7a 0.18332 0.98362 -0.38157
H7b 0.28626 0.87650 -0.33301
N1' 0.21176 0.74202 -0.39521
C1' 0.27423 0.59857 -0.37149
C2' 0.42613 0.59117 -0.35223
H2' 0.49331 0.69402 -0.35579
C3' 0.48964 0.45410 -0.32963
H3' 0.60734 0.45094 -0.31502
C4' 0.40388 0.31859 -0.32600
C5' 0.25353 0.32702 -0.34551
H5' 0.18483 0.22409 -0.34302
C6' 0.18696 0.46553 -0.36793
C7' 0.02116 0.47080 -0.38902
H7a' -0.00572 0.39443 -0.42061
H7b' -0.03867 0.42377 -0.36352
C8 -0.12870 1.02366 -0.24728
H8a -0.12554 1.15073 -0.25575
H8b -0.04566 1.00181 -0.21467
H8c -0.23653 0.99900 -0.23980
C8' 0.47448 0.16805 -0.30145
H8a' 0.48379 0.07559 -0.32744
H8b' 0.41002 0.11909 -0.27748
H8c' 0.58536 0.19215 -0.28048
C1D 0.60174 -0.58530 0.08037
C2D 0.59570 -0.42646 0.06610
C3D 0.46155 -0.36392 0.04117
C4D 0.33609 -0.45998 0.03089
C5D 0.34741 -0.61842 0.04591
C6D 0.47894 -0.68438 0.07074
C7D 0.45801 -0.19195 0.02616
H2D 0.69262 -0.35217 0.07403
H4D 0.23187 -0.41347 0.01170
H6D 0.48559 -0.80728 0.08207
O1D 0.56321 -0.10640 0.03435
O2D 0.32521 -0.14455 0.00270
H*1D 0.33034 -0.03481 -0.00580
N1D 0.74597 -0.65297 0.10713
O11D 0.85606 -0.59834 0.09848
O12D 0.74143 -0.75681 0.13548
N2D 0.21250 -0.72225 0.03491
O21D 0.09522 -0.65724 0.02961
O22D 0.23092 -0.86336 0.03205
