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#$Date: 2023-12-20 17:42:53 +0200 (Wed, 20 Dec 2023) $
#$Revision: 3004 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/68/20006856.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_20006856
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)= 1.55582E+00 E(coul)=-6.64375E+00 E(vdW)= 2.93297E+00 Density= 1.41726           
;
_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                90.81
_cell_angle_beta                 93.31
_cell_angle_gamma                113.10
_cell_formula_units_Z            2
_cell_length_a                   6.923
_cell_length_b                   7.931
_cell_length_c                   21.514
_cell_volume                     1083.860
_cod_data_source_file            XXV-1_Dzyabchenko_00065__1.55582E_00.cif
_cod_data_source_block           00065_+1.55582E+00
_cod_original_sg_symbol_H-M      'P -1    '
_tcod_database_code              20006856
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 0.59391 0.92883 0.31247
H0 0.70257 1.05806 0.33401
H0' 0.54999 0.95305 0.26536
N1 0.69748 0.80166 0.31102
C1 0.55629 0.62607 0.28553
C2 0.63754 0.50695 0.26033
H2 0.80560 0.55035 0.26048
C3 0.50550 0.33779 0.23487
H3 0.57168 0.24789 0.21559
C4 0.28729 0.28242 0.23294
C5 0.20859 0.40218 0.25772
H5 0.04055 0.36232 0.25697
C6 0.33980 0.57294 0.28447
C7 0.24807 0.70149 0.31133
H7a 0.17852 0.75424 0.27378
H7b 0.12314 0.62769 0.34090
N1' 0.40658 0.85750 0.34700
C1' 0.45591 0.81540 0.40877
C2' 0.32075 0.80676 0.45526
H2' 0.18192 0.83262 0.44356
C3' 0.36522 0.76838 0.51530
H3' 0.25863 0.76251 0.55054
C4' 0.54791 0.73958 0.53126
C5' 0.68139 0.74965 0.48484
H5' 0.82319 0.72731 0.49596
C6' 0.63749 0.78580 0.42361
C7' 0.78774 0.79594 0.37365
H7a' 0.93131 0.91860 0.38196
H7b' 0.83245 0.67963 0.37576
C8 0.14300 0.09717 0.20445
H8a 0.07259 0.11073 0.15935
H8b 0.01647 0.02701 0.23406
H8c 0.22804 0.00960 0.19743
C8' 0.59665 0.69903 0.59730
H8a' 0.70038 0.82321 0.62323
H8b' 0.67294 0.60297 0.59835
H8c' 0.45418 0.64011 0.62202
C1D 0.69000 0.51594 0.10961
C2D 0.53762 0.37068 0.07572
C3D 0.35477 0.38821 0.05310
C4D 0.32654 0.54926 0.06450
C5D 0.48348 0.69115 0.09869
C6D 0.66705 0.67831 0.12184
C7D 0.19258 0.22925 0.01661
H2D 0.55934 0.24618 0.06688
H4D 0.18641 0.56482 0.04737
H6D 0.78679 0.78958 0.14821
O1D 0.21162 0.08952 0.00599
O2D 0.02498 0.26018 -0.00273
H*1D -0.07163 0.15454 -0.02549
N1D 0.88714 0.49741 0.13392
O11D 0.90267 0.35585 0.12279
O12D 1.01587 0.62556 0.16281
N2D 0.45331 0.86493 0.11089
O21D 0.29973 0.87662 0.08688
O22D 0.58446 0.98033 0.14384
