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#$Date: 2023-12-20 17:48:15 +0200 (Wed, 20 Dec 2023) $
#$Revision: 3064 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/69/20006915.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_20006915
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)= 2.46707E+00 E(coul)=-9.57566E+00 E(vdW)= 6.36300E+00 Density= 1.37704           
;
_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                71.80
_cell_angle_beta                 78.65
_cell_angle_gamma                89.50
_cell_formula_units_Z            2
_cell_length_a                   7.832
_cell_length_b                   10.452
_cell_length_c                   14.653
_cell_volume                     1115.410
_cod_data_source_file            XXV-1_Dzyabchenko_00128__2.46707E_00.cif
_cod_data_source_block           00128_+2.46707E+00
_cod_original_sg_symbol_H-M      'P -1    '
_tcod_database_code              20006915
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 0.23687 0.23194 -0.10937
H0 0.20749 0.14111 -0.04677
H0' 0.11547 0.27713 -0.12260
N1 0.34630 0.32489 -0.08736
C1 0.39512 0.44396 -0.16989
C2 0.44633 0.56213 -0.15525
H2 0.44748 0.56110 -0.08173
C3 0.49233 0.67869 -0.23317
H3 0.53138 0.76896 -0.22018
C4 0.48664 0.68185 -0.32847
C5 0.43460 0.56427 -0.34198
H5 0.42969 0.56403 -0.41496
C6 0.38991 0.44482 -0.26417
C7 0.33318 0.31717 -0.28158
H7a 0.20545 0.32819 -0.30081
H7b 0.42261 0.30095 -0.34290
N1' 0.32252 0.19802 -0.19524
C1' 0.48765 0.14369 -0.18275
C2' 0.56199 0.06352 -0.23849
H2' 0.49278 0.04394 -0.28973
C3' 0.71996 0.00868 -0.22735
H3' 0.77502 -0.05311 -0.27115
C4' 0.80836 0.03055 -0.15913
C5' 0.73281 0.10952 -0.10385
H5' 0.79884 0.12826 -0.05088
C6' 0.57416 0.16743 -0.11508
C7' 0.49460 0.25384 -0.05306
H7a' 0.44993 0.19066 0.02262
H7b' 0.59200 0.32660 -0.05290
C8 0.53633 0.81030 -0.41360
H8a 0.48819 0.89760 -0.39348
H8b 0.48334 0.80775 -0.47603
H8c 0.67710 0.82609 -0.43726
C8' 0.98102 -0.03105 -0.14690
H8a' 1.03253 -0.00412 -0.09131
H8b' 1.07728 0.00284 -0.21487
H8c' 0.96738 -0.14043 -0.12437
C1D -0.05466 0.22870 0.39115
C2D -0.05338 0.27696 0.29191
C3D 0.02919 0.40213 0.23730
C4D 0.10882 0.47698 0.28209
C5D 0.10424 0.42457 0.38172
C6D 0.02336 0.30058 0.43814
C7D 0.02871 0.45196 0.13020
H2D -0.11489 0.21916 0.25725
H4D 0.17300 0.57366 0.24096
H6D 0.02114 0.26165 0.51516
O1D -0.03813 0.39057 0.08954
O2D 0.11067 0.57191 0.08515
H*1D 0.10576 0.59776 0.01767
N1D -0.14325 0.09391 0.44992
O11D -0.18336 0.02454 0.40579
O12D -0.16796 0.06464 0.53705
N2D 0.18964 0.50529 0.43015
O21D 0.24161 0.61784 0.38242
O22D 0.20022 0.45180 0.51337
