#------------------------------------------------------------------------------
#$Date: 2023-12-20 17:42:01 +0200 (Wed, 20 Dec 2023) $
#$Revision: 2994 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/68/20006846.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_20006846
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)= 1.37378E+00 E(coul)=-8.72808E+00 E(vdW)= 4.35719E+00 Density= 1.40060           
;
_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                 96.93
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.227
_cell_length_b                   7.940
_cell_length_c                   18.274
_cell_volume                     2193.229
_cod_data_source_file            XXV-1_Dzyabchenko_00055__1.37378E_00.cif
_cod_data_source_block           00055_+1.37378E+00
_cod_original_sg_symbol_H-M      'P 21/c  '
_tcod_database_code              20006846
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 0.25714 -0.13397 0.57604
H0 0.19015 -0.13638 0.54836
H0' 0.27124 -0.00794 0.59685
N1 0.26413 -0.25219 0.63692
C1 0.35274 -0.25893 0.67302
C2 0.36798 -0.31618 0.74550
H2 0.31237 -0.35375 0.77282
C3 0.45248 -0.32244 0.78193
H3 0.46276 -0.36701 0.83798
C4 0.52475 -0.26960 0.74756
C5 0.50875 -0.21208 0.67585
H5 0.56353 -0.17108 0.64801
C6 0.42380 -0.20706 0.63773
C7 0.40847 -0.14304 0.55884
H7a 0.41985 -0.00791 0.55800
H7b 0.45517 -0.20059 0.52622
N1' 0.31858 -0.17569 0.52408
C1' 0.30502 -0.34435 0.49774
C2' 0.33382 -0.39003 0.43100
H2' 0.36555 -0.29666 0.40057
C3' 0.32087 -0.55099 0.40388
H3' 0.34360 -0.58358 0.35213
C4' 0.27761 -0.67164 0.44203
C5' 0.24886 -0.62456 0.50791
H5' 0.21552 -0.71567 0.53854
C6' 0.26248 -0.46287 0.53674
C7' 0.23000 -0.41516 0.60941
H7a' 0.15814 -0.40895 0.60239
H7b' 0.24883 -0.51078 0.65056
C8 0.61727 -0.27568 0.78812
H8a 0.61787 -0.23704 0.84520
H8b 0.66166 -0.19323 0.76280
H8c 0.64422 -0.40236 0.78829
C8' 0.26317 -0.84780 0.41160
H8a' 0.24643 -0.84593 0.35212
H8b' 0.20993 -0.91076 0.43507
H8c' 0.32242 -0.92391 0.42365
C1D 0.10037 0.17048 -0.23890
C2D 0.06758 0.27500 -0.18828
C3D 0.05542 0.21064 -0.11959
C4D 0.07598 0.04406 -0.10242
C5D 0.10865 -0.05595 -0.15488
C6D 0.12154 0.00395 -0.22365
C7D 0.01990 0.32619 -0.06588
H2D 0.05168 0.40375 -0.20151
H4D 0.06695 -0.00737 -0.04969
H6D 0.14690 -0.07533 -0.26355
O1D 0.00163 0.46931 -0.07875
O2D 0.01086 0.25250 -0.00230
H*1D -0.01185 0.33216 0.02923
N1D 0.11339 0.23944 -0.31291
O11D 0.07977 0.37151 -0.32983
O12D 0.15657 0.15794 -0.35009
N2D 0.13060 -0.23582 -0.13661
O21D 0.12135 -0.28287 -0.07607
O22D 0.15575 -0.32045 -0.18374
