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#$Date: 2023-12-20 16:51:06 +0200 (Wed, 20 Dec 2023) $
#$Revision: 2890 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/67/20006743.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_20006743
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)=-1.38530E-01 E(coul)=-1.00756E+01 E(vdW)= 4.18837E+00 Density= 1.42597           
;
_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                 129.58
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.079
_cell_length_b                   18.866
_cell_length_c                   24.371
_cell_volume                     2154.224
_cod_data_source_file            XXV-1_Dzyabchenko_00008_-1.38530E-01.cif
_cod_data_source_block           00008_-1.38530E-01
_cod_original_sg_symbol_H-M      'P 21/c  '
_tcod_database_code              20006743
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 -0.66422 0.34895 -0.02222
H0 -0.82968 0.30916 -0.04486
H0' -0.76266 0.39854 -0.04976
N1 -0.52473 0.35726 0.05266
C1 -0.29537 0.40702 0.08555
C2 -0.19993 0.44072 0.14815
H2 -0.30218 0.42859 0.17029
C3 0.01850 0.48942 0.18063
H3 0.08881 0.51490 0.22898
C4 0.14711 0.50690 0.15121
C5 0.04942 0.47346 0.08889
H5 0.14598 0.48589 0.06524
C6 -0.16877 0.42329 0.05578
C7 -0.27125 0.38747 -0.01278
H7a -0.38510 0.42556 -0.05621
H7b -0.09083 0.36897 -0.00788
N1' -0.46230 0.32794 -0.03215
C1' -0.31723 0.26426 0.00617
C2' -0.19294 0.22239 -0.01464
H2' -0.20983 0.23895 -0.05944
C3' -0.05442 0.16042 0.02077
H3' 0.03998 0.12882 0.00375
C4' -0.03826 0.13756 0.07772
C5' -0.16387 0.17930 0.09758
H5' -0.15346 0.16289 0.14157
C6' -0.30156 0.24270 0.06300
C7' -0.43760 0.28739 0.08619
H7a' -0.62546 0.26051 0.07224
H7b' -0.29104 0.29373 0.14348
C8 0.38530 0.56084 0.18675
H8a 0.40557 0.58905 0.22864
H8b 0.34790 0.59971 0.14886
H8c 0.58909 0.53556 0.21087
C8' 0.11256 0.06921 0.11591
H8a' 0.04455 0.02636 0.07836
H8b' 0.06954 0.05335 0.15102
H8c' 0.34216 0.07460 0.14788
C1D 0.85689 -0.22279 0.18778
C2D 0.80417 -0.17271 0.13938
C3D 0.64746 -0.11278 0.12808
C4D 0.54612 -0.10367 0.16495
C5D 0.60418 -0.15524 0.21293
C6D 0.75919 -0.21541 0.22543
C7D 0.59346 -0.05948 0.07549
H2D 0.88242 -0.17972 0.11086
H4D 0.42498 -0.05775 0.15681
H6D 0.80203 -0.25476 0.26277
O1D 0.67696 -0.06559 0.04303
O2D 0.44258 -0.00456 0.06876
H*1D 0.41575 0.02721 0.03476
N1D 1.02658 -0.28722 0.20024
O11D 1.14772 -0.28692 0.17651
O12D 1.02964 -0.33461 0.23306
N2D 0.49463 -0.14549 0.25263
O21D 0.34565 -0.09541 0.23728
O22D 0.56281 -0.18834 0.29690
