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#$Date: 2023-12-20 17:46:17 +0200 (Wed, 20 Dec 2023) $
#$Revision: 3041 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/68/20006893.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_20006893
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)= 2.03625E+00 E(coul)=-9.24842E+00 E(vdW)= 5.76892E+00 Density= 1.38011           
;
_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                 74.73
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.514
_cell_length_b                   7.677
_cell_length_c                   15.402
_cell_volume                     2225.898
_cod_data_source_file            XXV-1_Dzyabchenko_00102__2.03625E_00.cif
_cod_data_source_block           00102_+2.03625E+00
_cod_original_sg_symbol_H-M      'P 21/c  '
_tcod_database_code              20006893
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 0.30606 -0.26200 0.27558
H0 0.30858 -0.16709 0.32665
H0' 0.27007 -0.36497 0.30688
N1 0.27947 -0.17782 0.20672
C1 0.27840 -0.29666 0.13563
C2 0.23357 -0.26409 0.08048
H2 0.20048 -0.14987 0.09292
C3 0.23085 -0.37709 0.01209
H3 0.19577 -0.34946 -0.02970
C4 0.27218 -0.52804 -0.00295
C5 0.31609 -0.55949 0.05252
H5 0.34872 -0.67494 0.04207
C6 0.32029 -0.44534 0.12130
C7 0.36917 -0.48384 0.18115
H7a 0.34860 -0.59376 0.22475
H7b 0.42134 -0.52063 0.14054
N1' 0.37597 -0.33574 0.23787
C1' 0.42454 -0.20547 0.19210
C2' 0.49725 -0.23132 0.17866
H2' 0.51523 -0.34918 0.20340
C3' 0.54525 -0.10742 0.13564
H3' 0.60123 -0.13001 0.12602
C4' 0.52229 0.04795 0.10550
C5' 0.45005 0.07258 0.11971
H5' 0.43100 0.19131 0.09678
C6' 0.40070 -0.05244 0.16201
C7' 0.32156 -0.02122 0.17661
H7a' 0.30385 0.07948 0.22718
H7b' 0.31087 0.02555 0.11516
C8 0.26851 -0.65245 -0.07764
H8a 0.25970 -0.78527 -0.05289
H8b 0.31735 -0.65055 -0.13118
H8c 0.22525 -0.61890 -0.10678
C8' 0.57517 0.18433 0.05902
H8a' 0.62809 0.12942 0.03491
H8b' 0.57810 0.29069 0.10419
H8c' 0.56061 0.23868 0.00125
C1D 0.09885 -0.32304 0.25618
C2D 0.06573 -0.21725 0.20713
C3D 0.04989 -0.28464 0.13104
C4D 0.06717 -0.45547 0.10508
C5D 0.10032 -0.55661 0.15630
C6D 0.11681 -0.49377 0.23226
C7D 0.01410 -0.16763 0.07922
H2D 0.05236 -0.08522 0.22715
H4D 0.05530 -0.50927 0.04658
H6D 0.14248 -0.57399 0.27107
O1D -0.00143 -0.02090 0.09952
O2D 0.00143 -0.24446 0.00814
H*1D -0.02125 -0.16367 -0.02175
N1D 0.11590 -0.25078 0.33821
O11D 0.10363 -0.10049 0.35442
O12D 0.14059 -0.34840 0.38204
N2D 0.11905 -0.74091 0.12844
O21D 0.10832 -0.78861 0.05954
O22D 0.14341 -0.82811 0.17695
