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#$Date: 2023-12-20 17:39:30 +0200 (Wed, 20 Dec 2023) $
#$Revision: 2967 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/68/20006819.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_20006819
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  P21/c                                                                      
***P21c_L1 P21c_L2 P21c_L3 P21c_L4                                                        
E(total)= 7.07664E-01 E(coul)=-9.56323E+00 E(vdW)= 4.05561E+00 Density= 1.39572           
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 63.23
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.043
_cell_length_b                   8.310
_cell_length_c                   14.098
_cell_volume                     2201.055
_cod_data_source_file            XXV-1_Dzyabchenko_00026__7.07664E-01.cif
_cod_data_source_block           00026_+7.07664E-01
_cod_original_sg_symbol_H-M      'P 21/c  '
_tcod_database_code              20006819
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C0 0.32560 -0.47440 0.53065
H0 0.27137 -0.51025 0.55199
H0' 0.35121 -0.57034 0.55263
N1 0.36282 -0.44840 0.41687
C1 0.43385 -0.39350 0.38576
C2 0.48520 -0.41408 0.28101
H2 0.47017 -0.47154 0.22573
C3 0.55419 -0.36394 0.24899
H3 0.59306 -0.38114 0.16763
C4 0.57459 -0.29325 0.32087
C5 0.52330 -0.27441 0.42468
H5 0.53770 -0.21963 0.48164
C6 0.45297 -0.32238 0.45820
C7 0.39784 -0.29990 0.57304
H7a 0.40881 -0.38226 0.62378
H7b 0.40098 -0.17919 0.59952
N1' 0.32541 -0.32991 0.58839
C1' 0.29500 -0.19784 0.55804
C2' 0.26748 -0.06753 0.62673
H2' 0.26959 -0.06956 0.70155
C3' 0.23721 0.06058 0.60015
H3' 0.21620 0.16004 0.65448
C4' 0.23251 0.06219 0.50451
C5' 0.25958 -0.06816 0.43735
H5' 0.25678 -0.06951 0.36283
C6' 0.29131 -0.19791 0.46224
C7' 0.32057 -0.33949 0.38655
H7a' 0.27688 -0.40780 0.38534
H7b' 0.35289 -0.29692 0.30641
C8 0.65054 -0.23957 0.28524
H8a 0.68702 -0.34085 0.25753
H8b 0.65702 -0.18238 0.34944
H8c 0.66694 -0.15399 0.22024
C8' 0.19871 0.20273 0.47628
H8a' 0.14987 0.24013 0.54396
H8b' 0.18582 0.17239 0.41217
H8c' 0.23417 0.30596 0.45122
C1D 0.11437 -0.27642 0.73527
C2D 0.09458 -0.22706 0.65889
C3D 0.06954 -0.07127 0.66337
C4D 0.06462 0.03247 0.74342
C5D 0.08505 -0.02226 0.81823
C6D 0.11015 -0.17626 0.81611
C7D 0.04851 -0.02092 0.57989
H2D 0.09838 -0.30718 0.59700
H4D 0.04541 0.15293 0.74793
H6D 0.12573 -0.21650 0.87469
O1D 0.05204 -0.10655 0.51031
O2D 0.02546 0.12935 0.59145
H*1D 0.01300 0.15384 0.53623
N1D 0.14107 -0.44431 0.73097
O11D 0.13129 -0.53741 0.67461
O12D 0.17040 -0.47396 0.78415
N2D 0.07967 0.08905 0.90483
O21D 0.06857 0.22762 0.89613
O22D 0.08672 0.03191 0.97703
