#------------------------------------------------------------------------------
#$Date: 2023-12-20 17:46:27 +0200 (Wed, 20 Dec 2023) $
#$Revision: 3043 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/68/20006895.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_20006895
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)= 2.05880E+00 E(coul)=-8.18774E+00 E(vdW)= 4.80965E+00 Density= 1.38523           
;
_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                97.52
_cell_angle_beta                 90.09
_cell_angle_gamma                106.69
_cell_formula_units_Z            2
_cell_length_a                   6.478
_cell_length_b                   7.731
_cell_length_c                   23.336
_cell_volume                     1108.894
_cod_data_source_file            XXV-1_Dzyabchenko_00104__2.05880E_00.cif
_cod_data_source_block           00104_+2.05880E+00
_cod_original_sg_symbol_H-M      'P -1    '
_tcod_database_code              20006895
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 -0.44218 0.20026 -0.31961
H0 -0.49565 0.05640 -0.33619
H0' -0.53050 0.22321 -0.28140
N1 -0.21344 0.25213 -0.30444
C1 -0.13366 0.44327 -0.28483
C2 0.05524 0.50973 -0.25023
H2 0.13681 0.41505 -0.23889
C3 0.13474 0.69281 -0.23020
H3 0.28099 0.74125 -0.20347
C4 0.02675 0.81591 -0.24341
C5 -0.16113 0.74823 -0.27745
H5 -0.24713 0.84069 -0.28840
C6 -0.24244 0.56368 -0.29878
C7 -0.44967 0.49367 -0.33614
H7a -0.58618 0.50127 -0.30991
H7b -0.44578 0.57877 -0.36969
N1' -0.48751 0.30480 -0.36275
C1' -0.36613 0.28521 -0.41305
C2' -0.43699 0.31941 -0.46566
H2' -0.58255 0.35951 -0.46724
C3' -0.32472 0.29987 -0.51494
H3' -0.38247 0.32689 -0.55517
C4' -0.13895 0.24309 -0.51359
C5' -0.07103 0.20847 -0.46126
H5' 0.07244 0.16502 -0.45906
C6' -0.18091 0.22997 -0.41075
C7' -0.10182 0.19071 -0.35386
H7a' -0.12741 0.04488 -0.35536
H7b' 0.06994 0.25541 -0.34709
C8 0.11374 1.01649 -0.22089
H8a 0.02567 1.05406 -0.18406
H8b 0.10121 1.09983 -0.25390
H8c 0.28241 1.05177 -0.20684
C8' -0.01763 0.22083 -0.56807
H8a' -0.11661 0.11536 -0.60032
H8b' 0.12728 0.18372 -0.55930
H8c' 0.02985 0.34638 -0.58725
C1D -0.19586 0.50987 -0.11102
C2D -0.17093 0.36200 -0.08747
C3D 0.02397 0.37722 -0.05944
C4D 0.19023 0.53860 -0.05531
C5D 0.15792 0.68315 -0.07955
C6D -0.03365 0.67265 -0.10770
C7D 0.04676 0.21545 -0.03437
H2D -0.29936 0.23724 -0.09065
H4D 0.34143 0.55240 -0.03383
H6D -0.05572 0.78596 -0.12620
O1D -0.09213 0.07536 -0.03712
O2D 0.23818 0.24432 -0.00870
H*1D 0.24235 0.13697 0.00625
N1D -0.40563 0.49423 -0.14122
O11D -0.54136 0.35132 -0.14452
O12D -0.42333 0.62581 -0.15990
N2D 0.33696 0.85740 -0.07508
O21D 0.50036 0.86266 -0.05039
O22D 0.30477 0.97957 -0.09643
