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#$Date: 2023-12-20 17:50:12 +0200 (Wed, 20 Dec 2023) $
#$Revision: 3087 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/69/20006938.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_20006938
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)= 2.77204E+00 E(coul)=-7.17098E+00 E(vdW)= 3.86584E+00 Density= 1.40263           
;
_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                85.26
_cell_angle_beta                 87.76
_cell_angle_gamma                76.37
_cell_formula_units_Z            2
_cell_length_a                   7.868
_cell_length_b                   10.613
_cell_length_c                   13.543
_cell_volume                     1095.051
_cod_data_source_file            XXV-1_Dzyabchenko_00151__2.77204E_00.cif
_cod_data_source_block           00151_+2.77204E+00
_cod_original_sg_symbol_H-M      'P -1    '
_tcod_database_code              20006938
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 0.29974 0.29713 -0.16856
H0 0.28572 0.26476 -0.09138
H0' 0.43368 0.25901 -0.19237
N1 0.18264 0.24750 -0.22674
C1 0.19088 0.29299 -0.32876
C2 0.13887 0.22438 -0.40086
H2 0.09392 0.13807 -0.37797
C3 0.14705 0.26507 -0.49973
H3 0.10630 0.21051 -0.55426
C4 0.20969 0.37493 -0.53026
C5 0.26192 0.44169 -0.45812
H5 0.31026 0.52713 -0.47981
C6 0.25228 0.40300 -0.35758
C7 0.31084 0.47866 -0.28008
H7a 0.45228 0.46454 -0.28415
H7b 0.25567 0.58178 -0.29470
N1' 0.26172 0.43796 -0.17943
C1' 0.08334 0.49249 -0.15313
C2' 0.03551 0.61980 -0.12547
H2' 0.13458 0.67428 -0.12427
C3' -0.13487 0.67446 -0.09879
H3' -0.16897 0.77302 -0.07757
C4' -0.26329 0.60327 -0.09754
C5' -0.21405 0.47686 -0.12452
H5' -0.31100 0.42000 -0.12447
C6' -0.04271 0.42049 -0.15308
C7' 0.00711 0.28111 -0.18234
H7a' 0.00276 0.21463 -0.11726
H7b' -0.08629 0.26534 -0.23386
C8 0.21951 0.41841 -0.63898
H8a 0.34793 0.37838 -0.67070
H8b 0.19420 0.52342 -0.65036
H8c 0.12435 0.38656 -0.68080
C8' -0.44989 0.66332 -0.06747
H8a' -0.46572 0.76424 -0.05186
H8b' -0.49016 0.61171 -0.00162
H8c' -0.53945 0.66126 -0.12604
C1D -0.37370 0.11038 0.34028
C2D -0.26309 0.10183 0.25819
C3D -0.31114 0.05423 0.17369
C4D -0.46778 0.01605 0.17220
C5D -0.57443 0.02635 0.25618
C6D -0.53067 0.07321 0.34136
C7D -0.18931 0.04598 0.08600
H2D -0.14202 0.13132 0.25930
H4D -0.50661 -0.02085 0.10759
H6D -0.61487 0.08049 0.40565
O1D -0.05435 0.07779 0.08474
O2D -0.24736 -0.00055 0.00963
H*1D -0.16447 -0.00333 -0.04340
N1D -0.32263 0.16186 0.43130
O11D -0.20538 0.21567 0.42315
O12D -0.40240 0.14564 0.50605
N2D -0.74343 -0.01488 0.25458
O21D -0.76893 -0.06796 0.18427
O22D -0.84157 0.00808 0.32351
