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#$Date: 2023-12-20 17:50:48 +0200 (Wed, 20 Dec 2023) $
#$Revision: 3092 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/69/20006943.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_20006943
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)= 2.81024E+00 E(coul)=-7.97733E+00 E(vdW)= 5.29726E+00 Density= 1.36553           
;
_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                81.20
_cell_angle_beta                 81.89
_cell_angle_gamma                74.53
_cell_formula_units_Z            2
_cell_length_a                   7.192
_cell_length_b                   8.431
_cell_length_c                   19.587
_cell_volume                     1124.883
_cod_data_source_file            XXV-1_Dzyabchenko_00156__2.81024E_00.cif
_cod_data_source_block           00156_+2.81024E+00
_cod_original_sg_symbol_H-M      'P -1    '
_tcod_database_code              20006943
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 -0.51409 0.24486 -0.27399
H0 -0.51516 0.23024 -0.21805
H0' -0.61840 0.35916 -0.28945
N1 -0.32181 0.25326 -0.30583
C1 -0.31127 0.26484 -0.37979
C2 -0.16815 0.33027 -0.42070
H2 -0.06869 0.37122 -0.39553
C3 -0.15567 0.34453 -0.49204
H3 -0.04397 0.39560 -0.52268
C4 -0.28741 0.29589 -0.52515
C5 -0.42943 0.23217 -0.48404
H5 -0.53254 0.19321 -0.50839
C6 -0.44266 0.21463 -0.41173
C7 -0.60074 0.14403 -0.36801
H7a -0.74079 0.23235 -0.37264
H7b -0.60882 0.03217 -0.38692
N1' -0.57002 0.10749 -0.29451
C1' -0.43104 -0.04552 -0.27797
C2' -0.48641 -0.19395 -0.27076
H2' -0.63344 -0.18990 -0.27766
C3' -0.35635 -0.34305 -0.25415
H3' -0.40227 -0.45634 -0.24878
C4' -0.16679 -0.34909 -0.24325
C5' -0.11394 -0.20102 -0.25011
H5' 0.03189 -0.20247 -0.24217
C6' -0.24283 -0.04906 -0.26785
C7' -0.18000 0.11164 -0.27498
H7a' -0.16044 0.13729 -0.22409
H7b' -0.04135 0.09999 -0.30622
C8 -0.27386 0.31329 -0.60360
H8a -0.20262 0.41007 -0.62694
H8b -0.41645 0.34430 -0.62158
H8c -0.19077 0.19885 -0.62340
C8' -0.02535 -0.51327 -0.22450
H8a' -0.09429 -0.59373 -0.18654
H8b' 0.09751 -0.49653 -0.20269
H8c' 0.03011 -0.57816 -0.26986
C1D 0.60575 0.10192 0.10677
C2D 0.46322 0.05344 0.08099
C3D 0.30586 0.17417 0.05698
C4D 0.29284 0.34049 0.05898
C5D 0.43909 0.38322 0.08524
C6D 0.59742 0.26645 0.10952
C7D 0.15384 0.11851 0.02939
H2D 0.47319 -0.07507 0.07944
H4D 0.17239 0.43500 0.04065
H6D 0.70921 0.30186 0.12967
O1D 0.16040 -0.02267 0.02693
O2D 0.01065 0.24304 0.00792
H*1D -0.08068 0.19968 -0.00891
N1D 0.77584 -0.02758 0.13262
O11D 0.78557 -0.16788 0.12615
O12D 0.89060 0.01827 0.15793
N2D 0.42580 0.56239 0.08721
O21D 0.30008 0.66113 0.05869
O22D 0.54154 0.59497 0.11709
