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#$Date: 2023-12-20 17:46:32 +0200 (Wed, 20 Dec 2023) $
#$Revision: 3044 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/68/20006896.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_20006896
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)= 2.05965E+00 E(coul)=-8.66171E+00 E(vdW)= 5.07075E+00 Density= 1.38698           
;
_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                94.10
_cell_angle_beta                 94.67
_cell_angle_gamma                100.19
_cell_formula_units_Z            2
_cell_length_a                   6.050
_cell_length_b                   8.855
_cell_length_c                   21.155
_cell_volume                     1107.481
_cod_data_source_file            XXV-1_Dzyabchenko_00105__2.05965E_00.cif
_cod_data_source_block           00105_+2.05965E+00
_cod_original_sg_symbol_H-M      'P -1    '
_tcod_database_code              20006896
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 0.29957 -0.14687 0.19252
H0 0.41804 -0.16600 0.23099
H0' 0.34583 -0.02917 0.18072
N1 0.31217 -0.25176 0.13765
C1 0.15069 -0.23544 0.08656
C2 0.18430 -0.28303 0.02444
H2 0.33215 -0.33084 0.01631
C3 0.03296 -0.26731 -0.02578
H3 0.06230 -0.30476 -0.07344
C4 -0.15609 -0.20155 -0.01583
C5 -0.18685 -0.15390 0.04593
H5 -0.33201 -0.10321 0.05488
C6 -0.03712 -0.17087 0.09747
C7 -0.07593 -0.11721 0.16485
H7a -0.04727 0.00792 0.17064
H7b -0.24940 -0.15776 0.17359
N1' 0.07387 -0.16950 0.21289
C1' 0.00163 -0.32568 0.22615
C2' -0.16913 -0.36016 0.26606
H2' -0.24262 -0.26786 0.28623
C3' -0.24059 -0.50922 0.28021
H3' -0.37275 -0.53330 0.31122
C4' -0.14191 -0.62905 0.25563
C5' 0.02823 -0.59329 0.21643
H5' 0.10662 -0.68394 0.19668
C6' 0.10063 -0.44340 0.20086
C7' 0.28832 -0.40797 0.15758
H7a' 0.44800 -0.42040 0.18228
H7b' 0.25771 -0.48955 0.11580
C8 -0.32088 -0.18361 -0.07124
H8a -0.23576 -0.16306 -0.11393
H8b -0.40575 -0.08786 -0.06106
H8c -0.44919 -0.28676 -0.08212
C8' -0.21990 -0.79234 0.27175
H8a' -0.31181 -0.79472 0.31380
H8b' -0.07841 -0.85017 0.28092
H8c' -0.33173 -0.85931 0.23300
C1D -0.13073 0.73786 0.44458
C2D -0.09831 0.58738 0.43747
C3D 0.08152 0.55451 0.40556
C4D 0.22560 0.67135 0.38133
C5D 0.18654 0.82039 0.38959
C6D 0.00950 0.85706 0.42105
C7D 0.11283 0.39099 0.39852
H2D -0.20961 0.49704 0.45618
H4D 0.36498 0.64779 0.35662
H6D -0.01810 0.97309 0.42698
O1D -0.00720 0.28824 0.41866
O2D 0.28858 0.37230 0.36746
H*1D 0.29919 0.26647 0.36461
N1D -0.32403 0.77366 0.47903
O11D -0.44879 0.66797 0.49613
O12D -0.34054 0.90565 0.48712
N2D 0.34223 0.94630 0.36360
O21D 0.51331 0.91639 0.34623
O22D 0.28538 1.06818 0.36185
