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#$Date: 2023-12-20 17:38:28 +0200 (Wed, 20 Dec 2023) $
#$Revision: 2955 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/68/20006807.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_20006807
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)= 3.05313E-01 E(coul)=-8.87694E+00 E(vdW)= 3.90623E+00 Density= 1.40720           
;
_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                93.99
_cell_angle_beta                 94.12
_cell_angle_gamma                107.61
_cell_formula_units_Z            2
_cell_length_a                   6.314
_cell_length_b                   7.827
_cell_length_c                   23.341
_cell_volume                     1091.537
_cod_data_source_file            XXV-1_Dzyabchenko_00013__3.05313E-01.cif
_cod_data_source_block           00013_+3.05313E-01
_cod_original_sg_symbol_H-M      'P -1    '
_tcod_database_code              20006807
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 -0.20669 0.86722 0.32377
H0 -0.16456 1.00286 0.34457
H0' -0.32120 0.85537 0.28582
N1 -0.00465 0.83476 0.30690
C1 -0.05104 0.65400 0.28162
C2 0.09615 0.61286 0.24535
H2 0.24180 0.71879 0.23704
C3 0.05471 0.44045 0.21991
H3 0.17065 0.41163 0.19198
C4 -0.13697 0.30327 0.22921
C5 -0.28239 0.34596 0.26497
H5 -0.43128 0.24218 0.27299
C6 -0.24164 0.51918 0.29174
C7 -0.40512 0.56164 0.33085
H7a -0.55765 0.55728 0.30519
H7b -0.45103 0.46079 0.36105
N1' -0.31510 0.73952 0.36284
C1' -0.16602 0.74463 0.41247
C2' -0.25295 0.68270 0.46303
H2' -0.43127 0.63265 0.46359
C3' -0.11361 0.68766 0.51167
H3' -0.18438 0.63921 0.55032
C4' 0.11777 0.75693 0.51179
C5' 0.20195 0.81899 0.46151
H5' 0.38018 0.87258 0.46045
C6' 0.06360 0.81271 0.41160
C7' 0.16167 0.88214 0.35698
H7a' 0.23145 1.02804 0.36303
H7b' 0.29725 0.82961 0.34804
C8 -0.18185 0.11473 0.20069
H8a -0.14713 0.11678 0.15579
H8b -0.35446 0.03474 0.20190
H8c -0.07734 0.04596 0.22210
C8' 0.27009 0.76336 0.56537
H8a' 0.35013 0.90110 0.58398
H8b' 0.40027 0.70479 0.55589
H8c' 0.17807 0.68984 0.59822
C1D -0.16016 0.56839 0.11243
C2D -0.14466 0.40906 0.08662
C3D 0.04416 0.41181 0.05921
C4D 0.21382 0.57231 0.05791
C5D 0.19102 0.72861 0.08435
C6D 0.00567 0.73066 0.11196
C7D 0.05679 0.23782 0.03165
H2D -0.27573 0.28498 0.08760
H4D 0.36042 0.57657 0.03694
H6D -0.00907 0.85295 0.13219
O1D -0.08524 0.09813 0.03195
O2D 0.24306 0.25537 0.00680
H*1D 0.24087 0.14066 -0.00982
N1D -0.36355 0.56556 0.14189
O11D -0.50574 0.42435 0.14056
O12D -0.37028 0.70464 0.16470
N2D 0.37369 0.90178 0.08288
O21D 0.53663 0.89438 0.06133
O22D 0.34466 1.03579 0.10327
