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#$Date: 2023-12-20 16:50:52 +0200 (Wed, 20 Dec 2023) $
#$Revision: 2887 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/67/20006740.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_20006740
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)=-6.69146E-01 E(coul)=-7.03036E+00 E(vdW)= 1.07772E+00 Density= 1.43668           
;
_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                88.20
_cell_angle_beta                 81.19
_cell_angle_gamma                67.21
_cell_formula_units_Z            2
_cell_length_a                   7.225
_cell_length_b                   7.980
_cell_length_c                   20.365
_cell_volume                     1069.215
_cod_data_source_file            XXV-1_Dzyabchenko_00005_-6.69146E-01.cif
_cod_data_source_block           00005_-6.69146E-01
_cod_original_sg_symbol_H-M      'P -1    '
_tcod_database_code              20006740
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 0.00840 0.90480 -0.30452
H0 -0.08456 1.03864 -0.31957
H0' 0.06302 0.91985 -0.25932
N1 -0.11461 0.79711 -0.29207
C1 0.00466 0.61619 -0.27502
C2 -0.09125 0.51219 -0.23975
H2 -0.25370 0.57097 -0.22593
C3 0.01979 0.33826 -0.22203
H3 -0.05744 0.26028 -0.19472
C4 0.23113 0.26274 -0.23818
C5 0.32463 0.36760 -0.27280
H5 0.48769 0.31208 -0.28605
C6 0.21448 0.54300 -0.29197
C7 0.32211 0.65478 -0.33003
H7a 0.40539 0.69429 -0.29751
H7b 0.43232 0.57404 -0.37080
N1' 0.18101 0.81990 -0.35595
C1' 0.11613 0.78960 -0.41578
C2' 0.24396 0.76965 -0.47615
H2' 0.38911 0.77806 -0.47636
C3' 0.18478 0.74221 -0.53463
H3' 0.28594 0.72727 -0.58076
C4' -0.00553 0.73606 -0.53502
C5' -0.13147 0.75716 -0.47490
H5' -0.27899 0.75234 -0.47387
C6' -0.07302 0.78252 -0.41508
C7' -0.21530 0.80530 -0.34977
H7a' -0.34241 0.93599 -0.34782
H7b' -0.27801 0.70159 -0.34635
C8 0.35232 0.07240 -0.21806
H8a 0.27632 0.03706 -0.17277
H8b 0.50181 0.05853 -0.20936
H8c 0.37237 -0.02723 -0.25646
C8' -0.07031 0.70713 -0.59947
H8a' -0.17988 0.83298 -0.61524
H8b' -0.13979 0.60801 -0.59431
H8c' 0.05839 0.65872 -0.63921
C1D 0.17595 0.55255 -0.11251
C2D 0.15756 0.39517 -0.08846
C3D -0.03324 0.40144 -0.06102
C4D -0.20197 0.56347 -0.05796
C5D -0.17624 0.71771 -0.08267
C6D 0.01113 0.71626 -0.11026
C7D -0.04899 0.22950 -0.03539
H2D 0.28789 0.26991 -0.09082
H4D -0.35006 0.57043 -0.03694
H6D 0.02812 0.83700 -0.12914
O1D 0.09216 0.08858 -0.03722
O2D -0.23695 0.25036 -0.01034
H*1D -0.23671 0.13681 0.00501
N1D 0.38120 0.54664 -0.14195
O11D 0.52298 0.40755 -0.13891
O12D 0.38936 0.68164 -0.16653
N2D -0.35769 0.89265 -0.07928
O21D -0.51852 0.88880 -0.05711
O22D -0.32992 1.02453 -0.09888
