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#$Date: 2023-12-20 17:45:47 +0200 (Wed, 20 Dec 2023) $
#$Revision: 3035 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/68/20006887.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_20006887
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)= 1.93898E+00 E(coul)=-7.61735E+00 E(vdW)= 4.32595E+00 Density= 1.40093           
;
_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                 100.20
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.165
_cell_length_b                   8.848
_cell_length_c                   35.149
_cell_volume                     2193.086
_cod_data_source_file            XXV-1_Dzyabchenko_00096__1.93898E_00.cif
_cod_data_source_block           00096_+1.93898E+00
_cod_original_sg_symbol_H-M      'P 21/c  '
_tcod_database_code              20006887
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 0.64569 0.04901 0.32887
H0 0.64345 0.16528 0.31919
H0' 0.78825 0.02205 0.34323
N1 0.51557 0.03261 0.35583
C1 0.50735 -0.12105 0.36801
C2 0.44623 -0.15307 0.40261
H2 0.40692 -0.06085 0.41952
C3 0.43868 -0.29979 0.41527
H3 0.39112 -0.32199 0.44213
C4 0.49433 -0.41979 0.39404
C5 0.55581 -0.38655 0.35989
H5 0.59897 -0.47734 0.34291
C6 0.56190 -0.23890 0.34635
C7 0.63031 -0.20621 0.30864
H7a 0.78206 -0.22665 0.31225
H7b 0.56250 -0.28198 0.28620
N1' 0.59429 -0.05015 0.29584
C1' 0.40342 -0.02322 0.27702
C2' 0.34772 -0.06557 0.23851
H2' 0.45036 -0.11747 0.22372
C3' 0.16547 -0.03967 0.21952
H3' 0.12545 -0.07322 0.18973
C4' 0.03285 0.03133 0.23818
C5' 0.09009 0.07366 0.27629
H5' -0.00994 0.12826 0.29138
C6' 0.27323 0.04647 0.29616
C7' 0.33163 0.09451 0.33809
H7a' 0.34030 0.21707 0.33985
H7b' 0.22559 0.05961 0.35474
C8 0.48751 -0.58052 0.40829
H8a 0.52892 -0.58640 0.43951
H8b 0.58203 -0.65324 0.39569
H8c 0.34533 -0.62693 0.40093
C8' -0.16647 0.06069 0.21704
H8a' -0.17366 0.16491 0.20050
H8b' -0.26524 0.07015 0.23698
H8c' -0.21545 -0.03000 0.19690
C1D 0.17693 -0.76639 0.02319
C2D 0.16159 -0.61329 0.02954
C3D 0.09179 -0.56530 0.06192
C4D 0.03860 -0.66992 0.08736
C5D 0.05647 -0.82214 0.07983
C6D 0.12527 -0.87369 0.04793
C7D 0.07662 -0.39927 0.06812
H2D 0.20267 -0.53238 0.00989
H4D -0.01546 -0.63465 0.11245
H6D 0.13810 -0.99195 0.04257
O1D 0.12083 -0.30670 0.04695
O2D 0.00866 -0.36580 0.09972
H*1D 0.00256 -0.25915 0.10200
N1D 0.25217 -0.81832 -0.01166
O11D 0.29900 -0.72338 -0.03209
O12D 0.26038 -0.95120 -0.01670
N2D -0.00020 -0.93494 0.10732
O21D -0.05300 -0.88710 0.13530
O22D 0.01117 -1.06527 0.09950
