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#$Date: 2023-12-20 17:39:48 +0200 (Wed, 20 Dec 2023) $
#$Revision: 2971 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/68/20006823.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_20006823
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)= 8.26374E-01 E(coul)=-9.05242E+00 E(vdW)= 3.32639E+00 Density= 1.38871           
;
_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                 69.89
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.190
_cell_length_b                   7.669
_cell_length_c                   14.497
_cell_volume                     2212.225
_cod_data_source_file            XXV-1_Dzyabchenko_00030__8.26374E-01.cif
_cod_data_source_block           00030_+8.26374E-01
_cod_original_sg_symbol_H-M      'P 21/c  '
_tcod_database_code              20006823
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 0.32557 0.85358 -0.12350
H0 0.35900 0.93630 -0.17977
H0' 0.27494 0.90372 -0.10478
N1 0.32862 0.67789 -0.16170
C1 0.28753 0.56219 -0.08816
C2 0.26493 0.40759 -0.11659
H2 0.27886 0.37896 -0.19367
C3 0.22473 0.29451 -0.04749
H3 0.20778 0.17575 -0.07109
C4 0.20492 0.33292 0.05258
C5 0.22730 0.48712 0.07984
H5 0.21286 0.51945 0.15672
C6 0.26879 0.60204 0.01100
C7 0.29253 0.77068 0.04348
H7a 0.25043 0.86010 0.07169
H7b 0.31132 0.74540 0.10283
N1' 0.34478 0.85739 -0.03671
C1' 0.41028 0.78459 -0.05698
C2' 0.44719 0.82857 0.00272
H2' 0.42550 0.91717 0.06286
C3' 0.51066 0.76195 -0.01558
H3' 0.53835 0.79779 0.03146
C4' 0.53991 0.65067 -0.09505
C5' 0.50297 0.60888 -0.15409
H5' 0.52439 0.52269 -0.21574
C6' 0.43829 0.67311 -0.13588
C7' 0.39900 0.62455 -0.20230
H7a' 0.42143 0.68703 -0.27345
H7b' 0.40152 0.48522 -0.21513
C8 0.16038 0.20893 0.12816
H8a 0.12668 0.13871 0.09931
H8b 0.12990 0.27785 0.19358
H8c 0.19006 0.11265 0.15012
C8' 0.60983 0.57918 -0.11518
H8a' 0.64711 0.65630 -0.17041
H8b' 0.61381 0.44587 -0.14141
H8c' 0.62321 0.58060 -0.04927
C1D -0.07819 -0.62602 -0.09137
C2D -0.05478 -0.46163 -0.08141
C3D -0.06714 -0.39529 0.01227
C4D -0.10244 -0.49311 0.09421
C5D -0.12492 -0.65716 0.08067
C6D -0.11352 -0.72701 -0.01136
C7D -0.04130 -0.21735 0.02101
H2D -0.02749 -0.38597 -0.14470
H4D -0.11236 -0.44372 0.16691
H6D -0.13131 -0.85422 -0.02041
O1D -0.01093 -0.13014 -0.04751
O2D -0.05577 -0.16668 0.11321
H*1D -0.03807 -0.05321 0.11375
N1D -0.06501 -0.69756 -0.19211
O11D -0.05076 -0.59610 -0.25835
O12D -0.06952 -0.85145 -0.19960
N2D -0.16312 -0.76289 0.16875
O21D -0.18286 -0.68969 0.24597
O22D -0.17130 -0.91350 0.15609
