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#$Date: 2023-12-20 17:39:59 +0200 (Wed, 20 Dec 2023) $
#$Revision: 2973 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/68/20006825.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_20006825
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)= 9.73637E-01 E(coul)=-8.38665E+00 E(vdW)= 2.63184E+00 Density= 1.40774           
;
_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                 94.55
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.617
_cell_length_b                   7.311
_cell_length_c                   13.238
_cell_volume                     2182.043
_cod_data_source_file            XXV-1_Dzyabchenko_00032__9.73637E-01.cif
_cod_data_source_block           00032_+9.73637E-01
_cod_original_sg_symbol_H-M      'P 21/c  '
_tcod_database_code              20006825
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 0.32757 0.83017 0.17666
H0 0.28436 0.82892 0.20651
H0' 0.35068 0.95298 0.20303
N1 0.36056 0.67057 0.21373
C1 0.41699 0.66214 0.17233
C2 0.46264 0.56134 0.22243
H2 0.45436 0.49223 0.29165
C3 0.51761 0.55226 0.18495
H3 0.55229 0.47364 0.22495
C4 0.52920 0.64559 0.09668
C5 0.48370 0.74602 0.04802
H5 0.49149 0.81885 -0.02050
C6 0.42752 0.75474 0.08406
C7 0.37841 0.86654 0.02867
H7a 0.38829 1.01149 0.03735
H7b 0.37596 0.83701 -0.05169
N1' 0.32056 0.83252 0.06687
C1' 0.29264 0.66850 0.02852
C2' 0.26372 0.66809 -0.06839
H2' 0.26293 0.79208 -0.11223
C3' 0.23592 0.51277 -0.10694
H3' 0.21378 0.51552 -0.18202
C4' 0.23536 0.35276 -0.04950
C5' 0.26386 0.35518 0.04672
H5' 0.26421 0.23308 0.09246
C6' 0.29295 0.51037 0.08648
C7' 0.32389 0.50842 0.19267
H7a' 0.29105 0.50245 0.24826
H7b' 0.35124 0.38736 0.20339
C8 0.58984 0.63619 0.05650
H8a 0.61820 0.74614 0.08705
H8b 0.58690 0.64705 -0.02540
H8c 0.61187 0.50800 0.07718
C8' 0.20436 0.18326 -0.09210
H8a' 0.15663 0.19371 -0.08898
H8b' 0.21918 0.06221 -0.05014
H8c' 0.21289 0.16234 -0.17087
C1D -0.07889 -0.66135 0.10397
C2D -0.05562 -0.48925 0.09080
C3D -0.06873 -0.39964 -0.00070
C4D -0.10462 -0.48230 -0.07731
C5D -0.12694 -0.65486 -0.06070
C6D -0.11480 -0.74772 0.02928
C7D -0.04303 -0.21380 -0.01300
H2D -0.02788 -0.42529 0.14998
H4D -0.11513 -0.41493 -0.14827
H6D -0.13247 -0.88120 0.04077
O1D -0.01217 -0.13909 0.05094
O2D -0.05822 -0.14072 -0.10273
H*1D -0.04058 -0.02335 -0.10574
N1D -0.06489 -0.75784 0.20241
O11D -0.05015 -0.66593 0.27435
O12D -0.06932 -0.92028 0.20252
N2D -0.16569 -0.74458 -0.14303
O21D -0.18205 -0.65322 -0.21443
O22D -0.17762 -0.90166 -0.13197
