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#$Date: 2023-12-20 17:47:12 +0200 (Wed, 20 Dec 2023) $
#$Revision: 3053 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/69/20006904.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_20006904
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)= 2.25992E+00 E(coul)=-6.05884E+00 E(vdW)= 2.82999E+00 Density= 1.41988           
;
_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                88.69
_cell_angle_beta                 85.37
_cell_angle_gamma                71.67
_cell_formula_units_Z            2
_cell_length_a                   6.899
_cell_length_b                   7.665
_cell_length_c                   21.619
_cell_volume                     1081.679
_cod_data_source_file            XXV-1_Dzyabchenko_00115__2.25992E_00.cif
_cod_data_source_block           00115_+2.25992E+00
_cod_original_sg_symbol_H-M      'P -1    '
_tcod_database_code              20006904
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 -0.02768 0.80219 -0.30775
H0 -0.05281 0.82873 -0.25829
H0' -0.17202 0.86081 -0.32832
N1 0.11930 0.88860 -0.33400
C1 0.16439 0.84980 -0.39889
C2 0.24220 0.96593 -0.43655
H2 0.26614 1.08304 -0.41583
C3 0.28508 0.93315 -0.49929
H3 0.34501 1.02478 -0.52756
C4 0.24924 0.78437 -0.52683
C5 0.17084 0.67085 -0.48907
H5 0.14245 0.55464 -0.50922
C6 0.12918 0.70039 -0.42533
C7 0.04295 0.57283 -0.38510
H7a -0.11430 0.59232 -0.39521
H7b 0.12911 0.43089 -0.39569
N1' 0.04457 0.60562 -0.31886
C1' 0.23992 0.52360 -0.29495
C2' 0.30322 0.33657 -0.28134
H2' 0.20278 0.25790 -0.28902
C3' 0.48955 0.25416 -0.25766
H3' 0.53540 0.10938 -0.24742
C4' 0.61836 0.35623 -0.24597
C5' 0.55337 0.54180 -0.25929
H5' 0.65045 0.62349 -0.25085
C6' 0.36651 0.62710 -0.28408
C7' 0.29956 0.83163 -0.29821
H7a' 0.26307 0.90949 -0.25508
H7b' 0.42337 0.86806 -0.32340
C8 0.29535 0.74966 -0.59578
H8a 0.37399 0.84116 -0.61693
H8b 0.15619 0.77061 -0.61892
H8c 0.39314 0.60973 -0.60521
C8' 0.82177 0.26498 -0.21946
H8a' 0.80234 0.19477 -0.17632
H8b' 0.89803 0.36432 -0.21003
H8c' 0.92342 0.16331 -0.25145
C1D 0.62563 -0.46591 0.10594
C2D 0.49748 -0.33203 0.07105
C3D 0.32596 -0.36285 0.05016
C4D 0.28482 -0.52566 0.06424
C5D 0.41751 -0.65585 0.09932
C6D 0.58927 -0.62966 0.12082
C7D 0.18997 -0.21600 0.01255
H2D 0.52920 -0.20618 0.06015
H4D 0.15317 -0.55140 0.04846
H6D 0.69024 -0.73198 0.14792
O1D 0.22060 -0.07515 -0.00035
O2D 0.03137 -0.25909 -0.00498
H*1D -0.04862 -0.16069 -0.02858
N1D 0.81046 -0.43320 0.12856
O11D 0.82926 -0.28519 0.11970
O12D 0.92702 -0.55755 0.15390
N2D 0.37331 -0.83139 0.11465
O21D 0.23253 -0.85608 0.09178
O22D 0.48157 -0.93518 0.14866
