#------------------------------------------------------------------------------
#$Date: 2023-12-20 17:40:08 +0200 (Wed, 20 Dec 2023) $
#$Revision: 2975 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/68/20006827.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_20006827
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)= 9.93458E-01 E(coul)=-7.55881E+00 E(vdW)=-1.15822E-01 Density= 1.44819           
;
_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                106.94
_cell_angle_beta                 105.67
_cell_angle_gamma                90.55
_cell_formula_units_Z            2
_cell_length_a                   8.344
_cell_length_b                   9.252
_cell_length_c                   14.986
_cell_volume                     1060.662
_cod_data_source_file            XXV-1_Dzyabchenko_00034__9.93458E-01.cif
_cod_data_source_block           00034_+9.93458E-01
_cod_original_sg_symbol_H-M      'P -1    '
_tcod_database_code              20006827
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 -0.14049 -0.40911 0.14699
H0 -0.09036 -0.40085 0.08894
H0' -0.26901 -0.45829 0.11529
N1 -0.04307 -0.50645 0.19657
C1 -0.10014 -0.51494 0.27685
C2 -0.06604 -0.63807 0.31239
H2 0.00244 -0.72460 0.27822
C3 -0.12085 -0.65012 0.38894
H3 -0.09320 -0.74634 0.41522
C4 -0.21368 -0.54047 0.43197
C5 -0.24761 -0.41938 0.39570
H5 -0.31864 -0.33293 0.42792
C6 -0.19116 -0.40418 0.31914
C7 -0.23070 -0.26951 0.28096
H7a -0.36322 -0.27948 0.24306
H7b -0.20456 -0.16504 0.34085
N1' -0.13648 -0.25884 0.21352
C1' 0.03182 -0.19231 0.26059
C2' 0.06299 -0.03511 0.29978
H2' -0.04087 0.03295 0.29343
C3' 0.22384 0.03227 0.34463
H3' 0.24513 0.15404 0.37436
C4' 0.35968 -0.05493 0.35083
C5' 0.32728 -0.21063 0.31116
H5' 0.43009 -0.28051 0.31531
C6' 0.16510 -0.28101 0.26668
C7' 0.13378 -0.45266 0.22375
H7a' 0.17668 -0.48946 0.15903
H7b' 0.20478 -0.50644 0.27505
C8 -0.27493 -0.55503 0.51534
H8a -0.40393 -0.60439 0.48984
H8b -0.26831 -0.44540 0.56877
H8c -0.20056 -0.62766 0.55214
C8' 0.53610 0.01995 0.39946
H8a' 0.59343 0.04037 0.34668
H8b' 0.61413 -0.05020 0.43642
H8c' 0.53795 0.12882 0.45295
C1D -0.50726 0.11971 0.15997
C2D -0.36240 0.11111 0.13171
C3D -0.32340 -0.02975 0.08238
C4D -0.42867 -0.15924 0.06204
C5D -0.57245 -0.14513 0.09177
C6D -0.61495 -0.00695 0.14091
C7D -0.16615 -0.03595 0.05265
H2D -0.28099 0.21114 0.14741
H4D -0.40028 -0.26864 0.02406
H6D -0.72676 0.00177 0.16335
O1D -0.07329 0.07255 0.06887
O2D -0.14085 -0.17518 0.00623
H*1D -0.03949 -0.17142 -0.01060
N1D -0.54979 0.27117 0.21290
O11D -0.49478 0.37990 0.19962
O12D -0.63583 0.27320 0.26503
N2D -0.68611 -0.28433 0.07002
O21D -0.62558 -0.40209 0.06051
O22D -0.82999 -0.26865 0.06344
