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#$Date: 2023-12-20 17:38:59 +0200 (Wed, 20 Dec 2023) $
#$Revision: 2961 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/68/20006813.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_20006813
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)= 4.90653E-01 E(coul)=-8.77933E+00 E(vdW)= 3.91894E+00 Density= 1.40039           
;
_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                 124.58
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.452
_cell_length_b                   39.668
_cell_length_c                   7.947
_cell_volume                     2193.711
_cod_data_source_file            XXV-1_Dzyabchenko_00020__4.90653E-01.cif
_cod_data_source_block           00020_+4.90653E-01
_cod_original_sg_symbol_H-M      'P 21/c  '
_tcod_database_code              20006813
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 -0.10549 0.36070 0.80522
H0 -0.07557 0.35158 0.69756
H0' -0.10861 0.38798 0.80014
N1 -0.29114 0.34801 0.74643
C1 -0.33263 0.35816 0.89014
C2 -0.52278 0.35899 0.82996
H2 -0.63464 0.35203 0.67570
C3 -0.56728 0.36899 0.96431
H3 -0.71529 0.36947 0.91453
C4 -0.42346 0.37895 1.16303
C5 -0.23554 0.37822 1.22053
H5 -0.12180 0.38569 1.37347
C6 -0.18752 0.36772 1.08752
C7 0.02075 0.36722 1.15567
H7a 0.07290 0.39290 1.17303
H7b 0.11004 0.35520 1.30363
N1' 0.04548 0.34988 1.00985
C1' 0.04893 0.31396 1.02610
C2' 0.21676 0.29800 1.18015
H2' 0.34072 0.31317 1.28352
C3' 0.22501 0.26343 1.19829
H3' 0.35629 0.25161 1.31843
C4' 0.06648 0.24351 1.06141
C5' -0.09876 0.25961 0.90851
H5' -0.22337 0.24478 0.80128
C6' -0.11063 0.29461 0.88950
C7' -0.29467 0.31153 0.71946
H7a' -0.31618 0.30661 0.57320
H7b' -0.41718 0.30104 0.71118
C8 -0.47391 0.39017 1.30888
H8a -0.59712 0.40699 1.23407
H8b -0.35520 0.40340 1.43918
H8c -0.51003 0.36876 1.36621
C8' 0.07726 0.20557 1.08105
H8a' 0.15234 0.19485 1.01915
H8b' -0.06481 0.19441 1.00000
H8c' 0.15410 0.19787 1.24003
C1D 0.58523 -0.05581 0.66655
C2D 0.58827 -0.04375 0.50548
C3D 0.42137 -0.03010 0.33752
C4D 0.25484 -0.02866 0.33250
C5D 0.25857 -0.04105 0.49737
C6D 0.42189 -0.05478 0.66662
C7D 0.42848 -0.01724 0.16550
H2D 0.71693 -0.04485 0.50927
H4D 0.12504 -0.01821 0.20406
H6D 0.42207 -0.06424 0.79282
O1D 0.56845 -0.01807 0.16478
O2D 0.26229 -0.00479 0.01351
H*1D 0.27625 0.00291 -0.09040
N1D 0.76496 -0.07044 0.84802
O11D 0.90409 -0.07088 0.84468
O12D 0.75709 -0.08069 0.98408
N2D 0.07922 -0.03946 0.49234
O21D -0.06118 -0.02842 0.34160
O22D 0.08822 -0.04930 0.63920
