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#$Date: 2023-12-20 17:44:41 +0200 (Wed, 20 Dec 2023) $
#$Revision: 3022 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/68/20006874.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_20006874
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)= 1.84384E+00 E(coul)=-8.24817E+00 E(vdW)= 4.85781E+00 Density= 1.37777           
;
_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                82.93
_cell_angle_beta                 84.97
_cell_angle_gamma                66.01
_cell_formula_units_Z            2
_cell_length_a                   7.694
_cell_length_b                   8.513
_cell_length_c                   18.788
_cell_volume                     1114.782
_cod_data_source_file            XXV-1_Dzyabchenko_00083__1.84384E_00.cif
_cod_data_source_block           00083_+1.84384E+00
_cod_original_sg_symbol_H-M      'P -1    '
_tcod_database_code              20006874
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 0.22602 0.35775 0.28361
H0 0.25533 0.36812 0.22620
H0' 0.19782 0.48070 0.30309
N1 0.05992 0.31712 0.29785
C1 0.02119 0.29424 0.37335
C2 -0.16158 0.31383 0.39844
H2 -0.27006 0.34638 0.36021
C3 -0.20361 0.29435 0.47086
H3 -0.34591 0.31021 0.48910
C4 -0.06501 0.25676 0.52093
C5 0.11539 0.23871 0.49542
H5 0.22510 0.20910 0.53302
C6 0.16126 0.25558 0.42225
C7 0.36122 0.23492 0.39597
H7a 0.38771 0.34390 0.40910
H7b 0.46552 0.11979 0.42302
N1' 0.39069 0.22591 0.31844
C1' 0.42784 0.05963 0.29676
C2' 0.60969 -0.07097 0.30325
H2' 0.71867 -0.04334 0.32435
C3' 0.65021 -0.23182 0.28213
H3' 0.79183 -0.33088 0.28757
C4' 0.51101 -0.26736 0.25287
C5' 0.33154 -0.13650 0.24629
H5' 0.22139 -0.16094 0.22406
C6' 0.28717 0.02641 0.26831
C7' 0.08822 0.16757 0.26031
H7a' 0.06300 0.21100 0.20381
H7b' -0.01746 0.11751 0.28025
C8 -0.11256 0.23669 0.60034
H8a -0.02414 0.27249 0.63146
H8b -0.09079 0.10439 0.61848
H8c -0.26001 0.31846 0.61303
C8' 0.55667 -0.44386 0.22935
H8a' 0.70816 -0.51088 0.21734
H8b' 0.48213 -0.43479 0.18166
H8c' 0.51603 -0.52409 0.27116
C1D 0.73092 -0.30906 0.08159
C2D 0.54700 -0.25597 0.06008
C3D 0.41955 -0.08716 0.06768
C4D 0.47685 0.02567 0.09643
C5D 0.66253 -0.03324 0.11723
C6D 0.79279 -0.20011 0.11043
C7D 0.22168 -0.03304 0.04404
H2D 0.50263 -0.34311 0.03786
H4D 0.38021 0.15621 0.10262
H6D 0.93592 -0.24341 0.12683
O1D 0.16791 -0.12618 0.01923
O2D 0.11208 0.12984 0.05359
H*1D -0.01111 0.15609 0.03760
N1D 0.86839 -0.49082 0.07352
O11D 0.81150 -0.58181 0.04826
O12D 1.02586 -0.53270 0.09283
N2D 0.72482 0.08824 0.14809
O21D 0.61194 0.23362 0.15055
O22D 0.88329 0.03186 0.16817
