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#$Date: 2023-12-20 17:45:21 +0200 (Wed, 20 Dec 2023) $
#$Revision: 3030 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/68/20006882.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_20006882
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)= 1.89292E+00 E(coul)=-7.85747E+00 E(vdW)= 4.39164E+00 Density= 1.39018           
;
_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                70.58
_cell_angle_beta                 74.87
_cell_angle_gamma                76.21
_cell_formula_units_Z            2
_cell_length_a                   8.828
_cell_length_b                   10.368
_cell_length_c                   13.447
_cell_volume                     1104.886
_cod_data_source_file            XXV-1_Dzyabchenko_00091__1.89292E_00.cif
_cod_data_source_block           00091_+1.89292E+00
_cod_original_sg_symbol_H-M      'P -1    '
_tcod_database_code              20006882
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 0.09283 0.68435 0.29451
H0 0.04045 0.59081 0.32599
H0' 0.05759 0.73936 0.35487
N1 0.26462 0.64656 0.27164
C1 0.33869 0.76738 0.22510
C2 0.49620 0.75800 0.23130
H2 0.55863 0.65959 0.27145
C3 0.57015 0.87287 0.18822
H3 0.69198 0.86332 0.19398
C4 0.48866 1.00177 0.13857
C5 0.33222 1.00996 0.13352
H5 0.26689 1.10830 0.09525
C6 0.25608 0.89439 0.17535
C7 0.08377 0.90697 0.16845
H7a 0.00624 0.96503 0.22191
H7b 0.06581 0.96435 0.08776
N1' 0.03437 0.77200 0.19856
C1' 0.08460 0.70587 0.11478
C2' 0.00004 0.74733 0.03211
H2' -0.10194 0.82835 0.03342
C3' 0.04459 0.68459 -0.04903
H3' -0.02255 0.71820 -0.11212
C4' 0.17414 0.57683 -0.04977
C5' 0.25645 0.53603 0.03300
H5' 0.35730 0.45331 0.03403
C6' 0.21445 0.59964 0.11502
C7' 0.30757 0.55222 0.20493
H7a' 0.28494 0.45010 0.25647
H7b' 0.43409 0.54259 0.17182
C8 0.57017 1.12775 0.09215
H8a 0.53913 1.19098 0.14703
H8b 0.53652 1.19225 0.01677
H8c 0.69879 1.09799 0.07699
C8' 0.22142 0.50780 -0.13871
H8a' 0.11832 0.50696 -0.16819
H8b' 0.27926 0.40132 -0.11115
H8c' 0.30323 0.56209 -0.20660
C1D -0.69942 0.95533 -0.58715
C2D -0.54017 0.93035 -0.58287
C3D -0.47267 0.79862 -0.52877
C4D -0.56425 0.69429 -0.48002
C5D -0.72330 0.72411 -0.48640
C6D -0.79414 0.85384 -0.53949
C7D -0.30036 0.77435 -0.52533
H2D -0.46933 1.01094 -0.62053
H4D -0.51389 0.59221 -0.43802
H6D -0.91741 0.87500 -0.54359
O1D -0.21855 0.86121 -0.56615
O2D -0.24806 0.64572 -0.47195
H*1D -0.13837 0.63706 -0.47269
N1D -0.77255 1.09718 -0.64534
O11D -0.68945 1.18383 -0.68297
O12D -0.90911 1.11419 -0.65020
N2D -0.82195 0.61164 -0.43382
O21D -0.76052 0.50359 -0.38216
O22D -0.95546 0.63717 -0.44699
