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#$Date: 2023-12-20 17:40:46 +0200 (Wed, 20 Dec 2023) $
#$Revision: 2982 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/68/20006834.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_20006834
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)= 1.22430E+00 E(coul)=-8.32377E+00 E(vdW)= 3.91953E+00 Density= 1.42246           
;
_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                61.69
_cell_angle_beta                 78.76
_cell_angle_gamma                87.89
_cell_formula_units_Z            2
_cell_length_a                   6.444
_cell_length_b                   13.734
_cell_length_c                   14.159
_cell_volume                     1079.813
_cod_data_source_file            XXV-1_Dzyabchenko_00042__1.22430E_00.cif
_cod_data_source_block           00042_+1.22430E+00
_cod_original_sg_symbol_H-M      'P -1    '
_tcod_database_code              20006834
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 0.05644 -0.26595 0.17064
H0 -0.01639 -0.20998 0.10333
H0' 0.01756 -0.24314 0.23517
N1 -0.02737 -0.37820 0.21082
C1 0.07193 -0.45565 0.29661
C2 -0.03096 -0.55904 0.37048
H2 -0.18387 -0.57818 0.36137
C3 0.05973 -0.63488 0.45458
H3 -0.02266 -0.71431 0.51082
C4 0.25543 -0.60959 0.46877
C5 0.35530 -0.50654 0.39542
H5 0.50696 -0.48517 0.40444
C6 0.26731 -0.42928 0.30887
C7 0.38140 -0.31660 0.22959
H7a 0.37835 -0.26687 0.27088
H7b 0.54640 -0.32606 0.20255
N1' 0.28474 -0.25563 0.13406
C1' 0.34392 -0.28997 0.05221
C2' 0.53981 -0.25217 -0.01936
H2' 0.64230 -0.19747 -0.01150
C3' 0.60020 -0.28290 -0.09970
H3' 0.75231 -0.25264 -0.15421
C4' 0.46577 -0.35141 -0.11237
C5' 0.27139 -0.38780 -0.04137
H5' 0.16501 -0.44110 -0.04926
C6' 0.20876 -0.35881 0.04144
C7' -0.00629 -0.40029 0.11821
H7a' -0.13093 -0.35994 0.07374
H7b' -0.03289 -0.48844 0.14868
C8 0.35322 -0.69303 0.56185
H8a 0.30727 -0.68201 0.63401
H8b 0.52484 -0.68503 0.53951
H8c 0.30241 -0.77730 0.58505
C8' 0.53258 -0.38412 -0.20138
H8a' 0.39744 -0.39232 -0.23309
H8b' 0.60611 -0.46266 -0.17094
H8c' 0.64569 -0.32242 -0.26983
C1D 0.64613 0.00004 -0.31689
C2D 0.50720 0.01492 -0.23797
C3D 0.30177 -0.03255 -0.20425
C4D 0.23809 -0.09381 -0.24939
C5D 0.38273 -0.10651 -0.32823
C6D 0.58801 -0.06047 -0.36359
C7D 0.15479 -0.01523 -0.11886
H2D 0.55632 0.06226 -0.20305
H4D 0.08023 -0.13091 -0.22423
H6D 0.69776 -0.07118 -0.42469
O1D 0.20402 0.03668 -0.07852
O2D -0.03652 -0.06380 -0.09268
H*1D -0.12186 -0.04976 -0.03833
N1D 0.86740 0.05130 -0.35328
O11D 0.91345 0.10229 -0.31099
O12D 0.98312 0.03768 -0.42212
N2D 0.31370 -0.17229 -0.37710
O21D 0.14447 -0.22175 -0.33618
O22D 0.43209 -0.17097 -0.45374
