#------------------------------------------------------------------------------
#$Date: 2023-12-20 17:48:39 +0200 (Wed, 20 Dec 2023) $
#$Revision: 3069 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/69/20006920.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_20006920
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)= 2.50928E+00 E(coul)=-6.04594E+00 E(vdW)= 2.72803E+00 Density= 1.41659           
;
_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                85.34
_cell_angle_beta                 85.69
_cell_angle_gamma                84.67
_cell_formula_units_Z            2
_cell_length_a                   6.142
_cell_length_b                   8.238
_cell_length_c                   21.645
_cell_volume                     1084.324
_cod_data_source_file            XXV-1_Dzyabchenko_00133__2.50928E_00.cif
_cod_data_source_block           00133_+2.50928E+00
_cod_original_sg_symbol_H-M      'P -1    '
_tcod_database_code              20006920
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 0.21807 -0.73498 0.30321
H0 0.10925 -0.82210 0.32510
H0' 0.22008 -0.74026 0.25335
N1 0.13632 -0.57243 0.31986
C1 0.28086 -0.45413 0.29427
C2 0.20096 -0.29053 0.28603
H2 0.03124 -0.25692 0.29903
C3 0.33565 -0.17414 0.26091
H3 0.27044 -0.04835 0.25490
C4 0.55454 -0.21737 0.24235
C5 0.63153 -0.38012 0.25039
H5 0.80024 -0.41651 0.23660
C6 0.49841 -0.49932 0.27654
C7 0.58830 -0.67739 0.28473
H7a 0.61819 -0.72726 0.23958
H7b 0.74417 -0.68711 0.30563
N1' 0.43798 -0.77801 0.32277
C1' 0.44497 -0.76523 0.38805
C2' 0.61379 -0.85191 0.41958
H2' 0.73531 -0.92723 0.39395
C3' 0.62356 -0.84334 0.48254
H3' 0.75544 -0.91147 0.50601
C4' 0.46326 -0.74943 0.51645
C5' 0.29590 -0.66485 0.48474
H5' 0.17049 -0.59101 0.50987
C6' 0.28500 -0.67023 0.42086
C7' 0.09858 -0.57567 0.38738
H7a' -0.05341 -0.63143 0.40055
H7b' 0.07504 -0.45148 0.40115
C8 0.70110 -0.08904 0.21447
H8a 0.61395 -0.00040 0.18317
H8b 0.84316 -0.14332 0.18836
H8c 0.75937 -0.02240 0.25034
C8' 0.47366 -0.74151 0.58565
H8a' 0.57195 -0.84653 0.60556
H8b' 0.31163 -0.73913 0.60933
H8c' 0.54701 -0.63266 0.59598
C1D -0.72133 0.31213 0.10875
C2D -0.56362 0.21299 0.07757
C3D -0.37276 0.27826 0.05274
C4D -0.34197 0.44040 0.05930
C5D -0.50447 0.53510 0.09092
C6D -0.69604 0.47415 0.11616
C7D -0.20493 0.16855 0.01926
H2D -0.58731 0.08767 0.07248
H4D -0.19568 0.49246 0.04042
H6D -0.82000 0.54928 0.14048
O1D -0.22595 0.02932 0.01279
O2D -0.02986 0.24265 -0.00252
H*1D 0.07002 0.16679 -0.02319
N1D -0.92712 0.24230 0.13553
O11D -0.94481 0.10223 0.12866
O12D -1.06001 0.33149 0.16200
N2D -0.47145 0.70991 0.09799
O21D -0.29044 0.75085 0.08734
O22D -0.62821 0.79705 0.11368
