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#$Date: 2023-12-20 17:49:30 +0200 (Wed, 20 Dec 2023) $
#$Revision: 3080 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/69/20006931.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_20006931
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 Space group P-1                                                             
Final list                                                                                
E(total)= 2.68899E+00 E(coul)=-1.00552E+01 E(vdW)= 5.97951E+00 Density= 1.37939           
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                84.02
_cell_angle_beta                 81.59
_cell_angle_gamma                80.14
_cell_formula_units_Z            2
_cell_length_a                   8.561
_cell_length_b                   9.279
_cell_length_c                   14.430
_cell_volume                     1113.519
_cod_data_source_file            XXV-1_Dzyabchenko_00144__2.68899E_00.cif
_cod_data_source_block           00144_+2.68899E+00
_cod_original_sg_symbol_H-M      'P -1    '
_tcod_database_code              20006931
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C0 -0.75792 0.70462 0.20207
H0 -0.85916 0.77258 0.23840
H0' -0.74336 0.74564 0.12879
N1 -0.61567 0.71367 0.24330
C1 -0.48008 0.62005 0.20028
C2 -0.32696 0.64835 0.20509
H2 -0.31429 0.74076 0.24105
C3 -0.19422 0.56103 0.16352
H3 -0.07694 0.58495 0.16803
C4 -0.20975 0.44330 0.11454
C5 -0.36222 0.41689 0.10974
H5 -0.37734 0.32629 0.07257
C6 -0.49793 0.50286 0.15252
C7 -0.66403 0.47081 0.14590
H7a -0.69164 0.49814 0.07436
H7b -0.66823 0.35484 0.16207
N1' -0.78804 0.55461 0.20865
C1' -0.80067 0.49363 0.30409
C2' -0.88162 0.37461 0.33005
H2' -0.93342 0.33138 0.27742
C3' -0.89713 0.31455 0.42161
H3' -0.96031 0.22261 0.44017
C4' -0.83405 0.37250 0.49086
C5' -0.75491 0.49110 0.46439
H5' -0.70467 0.53754 0.51655
C6' -0.73609 0.55208 0.37178
C7' -0.64832 0.68261 0.34500
H7a' -0.71980 0.77985 0.37429
H7b' -0.53674 0.66357 0.37461
C8 -0.06348 0.34821 0.06862
H8a 0.03964 0.40475 0.05720
H8b -0.08274 0.31791 0.00112
H8c -0.03284 0.24775 0.11245
C8' -0.85224 0.30649 0.59135
H8a' -0.95562 0.25036 0.60642
H8b' -0.86707 0.39003 0.64052
H8c' -0.74801 0.22670 0.60526
C1D 0.37541 -0.07104 -0.33407
C2D 0.25973 -0.04558 -0.25772
C3D 0.30641 -0.02468 -0.17256
C4D 0.46674 -0.02943 -0.16473
C5D 0.57843 -0.05526 -0.24311
C6D 0.53616 -0.07649 -0.32877
C7D 0.17908 0.00264 -0.09115
H2D 0.13580 -0.04190 -0.26372
H4D 0.50458 -0.01352 -0.09954
H6D 0.62427 -0.09635 -0.38866
O1D 0.04086 0.00741 -0.09538
O2D 0.23624 0.02105 -0.01359
H*1D 0.14981 0.03788 0.03528
N1D 0.32572 -0.09376 -0.42597
O11D 0.18621 -0.07085 -0.43206
O12D 0.42896 -0.13328 -0.48704
N2D 0.75129 -0.06053 -0.23482
O21D 0.78991 -0.08376 -0.15789
O22D 0.83915 -0.04106 -0.30539
