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#$Date: 2023-12-20 16:51:10 +0200 (Wed, 20 Dec 2023) $
#$Revision: 2891 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/67/20006744.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_20006744
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)=-9.84415E-02 E(coul)=-8.27617E+00 E(vdW)= 2.09420E+00 Density= 1.44199           
;
_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                87.61
_cell_angle_beta                 88.35
_cell_angle_gamma                64.99
_cell_formula_units_Z            2
_cell_length_a                   7.918
_cell_length_b                   9.305
_cell_length_c                   15.969
_cell_volume                     1065.219
_cod_data_source_file            XXV-1_Dzyabchenko_00009_-9.84415E-02.cif
_cod_data_source_block           00009_-9.84415E-02
_cod_original_sg_symbol_H-M      'P -1    '
_tcod_database_code              20006744
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 -0.55543 0.22495 0.31480
H0 -0.65368 0.22591 0.26876
H0' -0.56542 0.15568 0.36933
N1 -0.36876 0.15255 0.27931
C1 -0.23503 0.15547 0.33669
C2 -0.04913 0.04776 0.32856
H2 -0.01043 -0.03587 0.27916
C3 0.08241 0.04668 0.38339
H3 0.22536 -0.03771 0.37601
C4 0.03250 0.15190 0.44905
C5 -0.15246 0.25748 0.45678
H5 -0.19440 0.34032 0.50683
C6 -0.28713 0.26181 0.40117
C7 -0.48951 0.37951 0.41145
H7a -0.54994 0.34644 0.46679
H7b -0.49828 0.49695 0.42113
N1' -0.60209 0.38574 0.33932
C1' -0.58226 0.47975 0.26991
C2' -0.67804 0.64435 0.27097
H2' -0.76560 0.69714 0.32420
C3' -0.66319 0.73785 0.20466
H3' -0.73858 0.86487 0.20675
C4' -0.55390 0.67010 0.13435
C5' -0.46052 0.50671 0.13380
H5' -0.37471 0.45157 0.08031
C6' -0.47180 0.41025 0.20085
C7' -0.36725 0.23080 0.19824
H7a' -0.43055 0.18576 0.15260
H7b' -0.22437 0.19801 0.17804
C8 0.17719 0.14950 0.50942
H8a 0.30255 0.03926 0.50655
H8b 0.12503 0.16158 0.57346
H8c 0.21753 0.24585 0.49493
C8' -0.53926 0.77353 0.06158
H8a' -0.51553 0.71254 0.00289
H8b' -0.42527 0.80686 0.06980
H8c' -0.66648 0.88184 0.05513
C1D 0.15947 0.36836 -0.24013
C2D 0.14126 0.25371 -0.18784
C3D 0.02908 0.30047 -0.11664
C4D -0.06280 0.45985 -0.09867
C5D -0.04041 0.57053 -0.15287
C6D 0.06997 0.52816 -0.22414
C7D 0.01174 0.17424 -0.06117
H2D 0.21222 0.13051 -0.20169
H4D -0.14977 0.49774 -0.04401
H6D 0.08564 0.61549 -0.26536
O1D 0.08835 0.03685 -0.07466
O2D -0.09808 0.23139 0.00475
H*1D -0.10325 0.14568 0.03731
N1D 0.28030 0.31814 -0.31677
O11D 0.38929 0.18258 -0.31932
O12D 0.25952 0.41708 -0.37034
N2D -0.13935 0.74230 -0.13339
O21D -0.24175 0.77580 -0.07398
O22D -0.10947 0.83452 -0.17841
