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#$Date: 2023-12-20 17:40:17 +0200 (Wed, 20 Dec 2023) $
#$Revision: 2977 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/68/20006829.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_20006829
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)= 1.09436E+00 E(coul)=-9.48325E+00 E(vdW)= 4.31168E+00 Density= 1.39307           
;
_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                 77.02
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.400
_cell_length_b                   8.444
_cell_length_c                   13.814
_cell_volume                     2205.100
_cod_data_source_file            XXV-1_Dzyabchenko_00036__1.09436E_00.cif
_cod_data_source_block           00036_+1.09436E+00
_cod_original_sg_symbol_H-M      'P 21/c  '
_tcod_database_code              20006829
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 0.32593 0.46982 -0.36865
H0 0.27149 0.50444 -0.33945
H0' 0.35215 0.56338 -0.41673
N1 0.36036 0.44815 -0.28668
C1 0.43159 0.39510 -0.32158
C2 0.48042 0.41892 -0.26288
H2 0.46333 0.47741 -0.19238
C3 0.54955 0.37058 -0.29496
H3 0.58644 0.39029 -0.24842
C4 0.57263 0.29849 -0.38751
C5 0.52384 0.27641 -0.44532
H5 0.54032 0.22050 -0.51698
C6 0.45340 0.32255 -0.41348
C7 0.40105 0.29653 -0.47894
H7a 0.41334 0.37576 -0.54253
H7b 0.40549 0.17683 -0.50778
N1' 0.32802 0.32564 -0.42621
C1' 0.29683 0.19682 -0.36453
C2' 0.27151 0.06627 -0.40751
H2' 0.27586 0.06564 -0.48653
C3' 0.24056 -0.05879 -0.34990
H3' 0.22128 -0.15850 -0.38466
C4' 0.23296 -0.05701 -0.24700
C5' 0.25787 0.07353 -0.20516
H5' 0.25283 0.07748 -0.12585
C6' 0.29024 0.20025 -0.26245
C7' 0.31709 0.34214 -0.21405
H7a' 0.27252 0.40946 -0.17204
H7b' 0.34761 0.30301 -0.16183
C8 0.64872 0.24667 -0.42241
H8a 0.68470 0.34584 -0.42456
H8b 0.65834 0.19584 -0.49627
H8c 0.66254 0.15822 -0.37290
C8' 0.19843 -0.19424 -0.18425
H8a' 0.15136 -0.23379 -0.20746
H8b' 0.18294 -0.16187 -0.10646
H8c' 0.23411 -0.29474 -0.19051
C1D 0.11045 0.28641 -0.35022
C2D 0.08959 0.23451 -0.25329
C3D 0.06984 0.07727 -0.23563
C4D 0.07114 -0.02540 -0.31434
C5D 0.09241 0.03187 -0.41021
C6D 0.11237 0.18738 -0.43038
C7D 0.04752 0.02419 -0.13023
H2D 0.08857 0.31380 -0.19242
H4D 0.05606 -0.14696 -0.30191
H6D 0.12868 0.22958 -0.50506
O1D 0.04579 0.10884 -0.06114
O2D 0.02982 -0.12730 -0.12169
H*1D 0.01623 -0.15350 -0.05327
N1D 0.13141 0.45578 -0.36960
O11D 0.11268 0.54716 -0.30318
O12D 0.16548 0.48830 -0.45017
N2D 0.09369 -0.07811 -0.49535
O21D 0.07016 -0.20772 -0.47641
O22D 0.11815 -0.02897 -0.57666
