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#$Date: 2023-12-20 17:40:41 +0200 (Wed, 20 Dec 2023) $
#$Revision: 2981 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/68/20006833.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_20006833
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)= 1.18201E+00 E(coul)=-1.09940E+01 E(vdW)= 6.81674E+00 Density= 1.38678           
;
_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                 92.77
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.187
_cell_length_b                   6.116
_cell_length_c                   23.879
_cell_volume                     2215.378
_cod_data_source_file            XXV-1_Dzyabchenko_00041__1.18201E_00.cif
_cod_data_source_block           00041_+1.18201E+00
_cod_original_sg_symbol_H-M      'P 21/c  '
_tcod_database_code              20006833
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 0.20150 0.33859 0.41979
H0 0.14751 0.34935 0.38860
H0' 0.18860 0.45041 0.45358
N1 0.20653 0.11693 0.44122
C1 0.27964 0.09263 0.48073
C2 0.27931 -0.07670 0.51974
H2 0.22361 -0.18547 0.51931
C3 0.34834 -0.10282 0.55866
H3 0.34670 -0.23476 0.58847
C4 0.41975 0.04115 0.56049
C5 0.41908 0.20924 0.52182
H5 0.47363 0.32218 0.52226
C6 0.35035 0.23644 0.48160
C7 0.35166 0.42319 0.43965
H7a 0.34184 0.57764 0.46102
H7b 0.41534 0.43204 0.42127
N1' 0.28298 0.40165 0.39500
C1' 0.30477 0.25202 0.35180
C2' 0.36079 0.31928 0.31064
H2' 0.38630 0.48338 0.31223
C3' 0.38222 0.17959 0.26820
H3' 0.42560 0.23502 0.23677
C4' 0.34750 -0.03163 0.26495
C5' 0.29158 -0.09599 0.30581
H5' 0.26414 -0.25863 0.30432
C6' 0.27012 0.04212 0.34953
C7' 0.20836 -0.03383 0.39383
H7a' 0.14172 -0.04813 0.37543
H7b' 0.22754 -0.19458 0.40900
C8 0.49496 0.01303 0.60368
H8a 0.48850 0.12441 0.63868
H8b 0.55796 0.04462 0.58579
H8c 0.49667 -0.15200 0.62052
C8' 0.37076 -0.18361 0.21798
H8a' 0.39166 -0.09259 0.18188
H8b' 0.31489 -0.28381 0.20434
H8c' 0.42439 -0.29239 0.23113
C1D 0.14049 -0.67879 0.12704
C2D 0.10586 -0.53765 0.08659
C3D 0.06591 -0.34591 0.10338
C4D 0.06105 -0.29783 0.15988
C5D 0.09664 -0.44410 0.19892
C6D 0.13680 -0.63604 0.18369
C7D 0.02902 -0.19619 0.05884
H2D 0.10960 -0.57471 0.04292
H4D 0.03044 -0.15064 0.17347
H6D 0.16398 -0.74729 0.21449
O1D 0.03204 -0.23224 0.01014
O2D -0.00749 -0.01870 0.07928
H*1D -0.02955 0.06921 0.04903
N1D 0.18365 -0.88540 0.10913
O11D 0.18260 -0.92320 0.06016
O12D 0.21624 -0.99875 0.14507
N2D 0.09136 -0.39236 0.25984
O21D 0.06121 -0.21946 0.27176
O22D 0.11757 -0.52739 0.29253
