#------------------------------------------------------------------------------
#$Date: 2023-12-20 17:43:16 +0200 (Wed, 20 Dec 2023) $
#$Revision: 3008 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/68/20006860.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_20006860
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)= 1.57619E+00 E(coul)=-1.04038E+01 E(vdW)= 6.12269E+00 Density= 1.37271           
;
_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                 73.66
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.187
_cell_length_b                   31.342
_cell_length_c                   7.304
_cell_volume                     2237.835
_cod_data_source_file            XXV-1_Dzyabchenko_00069__1.57619E_00.cif
_cod_data_source_block           00069_+1.57619E+00
_cod_original_sg_symbol_H-M      'P 21/c  '
_tcod_database_code              20006860
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 0.26295 0.13745 -0.70844
H0 0.30263 0.10521 -0.72782
H0' 0.21818 0.14463 -0.82291
N1 0.15883 0.14018 -0.52676
C1 0.10798 0.18279 -0.49114
C2 -0.02040 0.18969 -0.36348
H2 -0.07876 0.16263 -0.29469
C3 -0.07264 0.23032 -0.32780
H3 -0.17217 0.23493 -0.22867
C4 0.00082 0.26551 -0.42036
C5 0.12763 0.25824 -0.54754
H5 0.18655 0.28492 -0.62037
C6 0.18299 0.21739 -0.58346
C7 0.32285 0.21050 -0.72430
H7a 0.31731 0.21648 -0.86856
H7b 0.39593 0.23294 -0.69701
N1' 0.37365 0.16713 -0.71697
C1' 0.43171 0.16006 -0.56268
C2' 0.56433 0.17403 -0.57890
H2' 0.62039 0.18978 -0.70811
C3' 0.62344 0.16729 -0.43354
H3' 0.72615 0.17832 -0.44913
C4' 0.55278 0.14585 -0.26756
C5' 0.42167 0.13192 -0.25363
H5' 0.36480 0.11539 -0.12655
C6' 0.35944 0.13897 -0.39820
C7' 0.21499 0.12322 -0.37833
H7a' 0.21472 0.08859 -0.38710
H7b' 0.14821 0.13182 -0.23979
C8 -0.05766 0.30997 -0.38136
H8a -0.15029 0.31327 -0.42593
H8b 0.01466 0.33378 -0.45676
H8c -0.08378 0.31741 -0.23015
C8' 0.61897 0.13825 -0.10943
H8a' 0.71653 0.12203 -0.16258
H8b' 0.55459 0.11884 0.00331
H8c' 0.63823 0.16817 -0.04648
C1D 0.36516 -0.04272 0.39003
C2D 0.29186 -0.03109 0.26516
C3D 0.15108 -0.03693 0.31959
C4D 0.08574 -0.05416 0.49660
C5D 0.16336 -0.06534 0.61699
C6D 0.30338 -0.05998 0.56742
C7D 0.07427 -0.02410 0.18205
H2D 0.34230 -0.01777 0.12835
H4D -0.02273 -0.05885 0.54058
H6D 0.36177 -0.06881 0.66247
O1D 0.12690 -0.00927 0.02954
O2D -0.05887 -0.03099 0.24777
H*1D -0.10161 -0.02222 0.15418
N1D 0.51680 -0.03646 0.33171
O11D 0.56972 -0.02674 0.17006
O12D 0.57472 -0.04155 0.45091
N2D 0.09309 -0.08383 0.80823
O21D -0.02884 -0.08319 0.85732
O22D 0.16351 -0.09798 0.89907
