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#$Date: 2023-12-20 17:38:52 +0200 (Wed, 20 Dec 2023) $
#$Revision: 2960 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/68/20006812.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_20006812
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)= 4.25323E-01 E(coul)=-1.00264E+01 E(vdW)= 4.71613E+00 Density= 1.41528           
;
_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                 100.13
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.034
_cell_length_b                   19.220
_cell_length_c                   19.014
_cell_volume                     2170.745
_cod_data_source_file            XXV-1_Dzyabchenko_00018__4.25323E-01.cif
_cod_data_source_block           00018_+4.25323E-01
_cod_original_sg_symbol_H-M      'P 21/c  '
_tcod_database_code              20006812
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 1.12626 0.35073 0.02196
H0 1.17202 0.39957 0.04902
H0' 1.24653 0.31152 0.04480
N1 0.90275 0.33103 0.03275
C1 0.83107 0.26833 -0.00493
C2 0.66344 0.22808 0.01685
H2 0.59187 0.24512 0.06189
C3 0.59262 0.16709 -0.01793
H3 0.46289 0.13674 -0.00017
C4 0.68888 0.14363 -0.07519
C5 0.85596 0.18377 -0.09601
H5 0.93243 0.16687 -0.14026
C6 0.92762 0.24615 -0.06209
C7 1.11191 0.28908 -0.08633
H7a 1.27237 0.26230 -0.07246
H7b 1.07852 0.29475 -0.14388
N1' 1.13499 0.35797 -0.05339
C1' 0.97110 0.40702 -0.08652
C2' 1.00051 0.43925 -0.14985
H2' 1.14701 0.42656 -0.17236
C3' 0.84676 0.48722 -0.18257
H3' 0.87287 0.51156 -0.23148
C4' 0.65942 0.50539 -0.15268
C5' 0.63283 0.47340 -0.08964
H5' 0.48906 0.48640 -0.06562
C6' 0.78505 0.42401 -0.05627
C7' 0.75081 0.38978 0.01308
H7a' 0.78017 0.42757 0.05627
H7b' 0.57850 0.37217 0.00880
C8 0.61102 0.07632 -0.11266
H8a 0.60350 0.03474 -0.07445
H8b 0.72364 0.05993 -0.14805
H8c 0.44375 0.08182 -0.14441
C8' 0.49198 0.55850 -0.18851
H8a' 0.45470 0.59704 -0.15046
H8b' 0.33476 0.53408 -0.21240
H8c' 0.55688 0.58609 -0.23043
C1D 0.31837 -0.15369 -0.20756
C2D 0.26897 -0.10641 -0.15790
C3D 0.08906 -0.11975 -0.12332
C4D -0.03828 -0.17966 -0.13863
C5D 0.01745 -0.22554 -0.18877
C6D 0.19507 -0.21388 -0.22411
C7D 0.03922 -0.06784 -0.06990
H2D 0.36732 -0.06010 -0.14605
H4D -0.17749 -0.19067 -0.11240
H6D 0.23570 -0.24999 -0.26276
O1D 0.14467 -0.01607 -0.05552
O2D -0.13503 -0.08550 -0.04014
H*1D -0.15783 -0.05057 -0.00689
N1D 0.51233 -0.13942 -0.24476
O11D 0.62089 -0.08851 -0.22741
O12D 0.54576 -0.17991 -0.28921
N2D -0.12032 -0.29003 -0.20536
O21D -0.29301 -0.29327 -0.18320
O22D -0.04888 -0.33395 -0.23955
