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#$Date: 2023-12-20 17:39:04 +0200 (Wed, 20 Dec 2023) $
#$Revision: 2962 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/68/20006814.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_20006814
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)= 5.46647E-01 E(coul)=-8.78105E+00 E(vdW)= 4.04422E+00 Density= 1.40552           
;
_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                 80.88
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.930
_cell_length_b                   8.434
_cell_length_c                   12.540
_cell_volume                     2185.623
_cod_data_source_file            XXV-1_Dzyabchenko_00021__5.46647E-01.cif
_cod_data_source_block           00021_+5.46647E-01
_cod_original_sg_symbol_H-M      'P 21/c  '
_tcod_database_code              20006814
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 0.31620 -0.31548 0.30926
H0 0.33143 -0.19545 0.32279
H0' 0.27582 -0.34473 0.37132
N1 0.29601 -0.32408 0.20404
C1 0.27831 -0.48253 0.18062
C2 0.23758 -0.50786 0.10455
H2 0.22015 -0.40698 0.06519
C3 0.21917 -0.65894 0.08113
H3 0.18760 -0.67582 0.02209
C4 0.24013 -0.79018 0.13395
C5 0.28018 -0.76349 0.20972
H5 0.29719 -0.86300 0.25136
C6 0.30005 -0.61156 0.23339
C7 0.34415 -0.58632 0.31723
H7a 0.31776 -0.61103 0.39735
H7b 0.38446 -0.66820 0.30363
N1' 0.36892 -0.42432 0.31669
C1' 0.42230 -0.39467 0.23285
C2' 0.48398 -0.44493 0.24599
H2' 0.49005 -0.50483 0.31946
C3' 0.53640 -0.41663 0.16716
H3' 0.58367 -0.45641 0.17902
C4' 0.52924 -0.33519 0.07287
C5' 0.46791 -0.28507 0.06106
H5' 0.46109 -0.22236 -0.01122
C6' 0.41412 -0.31459 0.13933
C7' 0.34729 -0.25778 0.12381
H7a' 0.34493 -0.12928 0.13011
H7b' 0.33814 -0.28838 0.04375
C8 0.21924 -0.95563 0.10853
H8a 0.17013 -0.95602 0.09062
H8b 0.22082 -1.03543 0.17581
H8c 0.25042 -1.00410 0.03864
C8' 0.58703 -0.30312 -0.01305
H8a' 0.63008 -0.36208 0.00552
H8b' 0.59734 -0.17731 -0.02047
H8c' 0.57870 -0.34589 -0.09139
C1D 0.11432 -0.27608 0.30974
C2D 0.08726 -0.18581 0.23664
C3D 0.05934 -0.26212 0.15740
C4D 0.05878 -0.42630 0.15216
C5D 0.08647 -0.51185 0.22710
C6D 0.11462 -0.43982 0.30686
C7D 0.03043 -0.16184 0.07941
H2D 0.08767 -0.05892 0.24065
H4D 0.03743 -0.48683 0.09152
H6D 0.13582 -0.50799 0.36417
O1D 0.03006 -0.02117 0.08157
O2D 0.00518 -0.24609 0.00743
H*1D -0.01230 -0.17582 -0.03951
N1D 0.14445 -0.19449 0.39520
O11D 0.14924 -0.05385 0.38996
O12D 0.16165 -0.27570 0.46310
N2D 0.08573 -0.68883 0.22178
O21D 0.06302 -0.74763 0.14985
O22D 0.10771 -0.75963 0.28977
