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#$Date: 2023-12-20 17:39:43 +0200 (Wed, 20 Dec 2023) $
#$Revision: 2970 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/68/20006822.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_20006822
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)= 8.23855E-01 E(coul)=-8.66526E+00 E(vdW)= 3.29011E+00 Density= 1.39614           
;
_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                 89.29
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.083
_cell_length_b                   8.604
_cell_length_c                   14.144
_cell_volume                     2200.441
_cod_data_source_file            XXV-1_Dzyabchenko_00029__8.23855E-01.cif
_cod_data_source_block           00029_+8.23855E-01
_cod_original_sg_symbol_H-M      'P 21/c  '
_tcod_database_code              20006822
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 0.26661 0.33803 0.08719
H0 0.26100 0.40613 0.02330
H0' 0.22671 0.37981 0.13894
N1 0.25170 0.17637 0.06574
C1 0.26186 0.08092 0.14729
C2 0.22708 -0.06335 0.15233
H2 0.19303 -0.09959 0.09452
C3 0.23522 -0.15709 0.23037
H3 0.20779 -0.26816 0.23283
C4 0.27767 -0.10915 0.30681
C5 0.31151 0.03457 0.30124
H5 0.34479 0.07400 0.35925
C6 0.30474 0.13012 0.22225
C7 0.34271 0.28763 0.21839
H7a 0.31585 0.36674 0.26795
H7b 0.39974 0.27688 0.23986
N1' 0.34038 0.35755 0.12434
C1' 0.39478 0.29710 0.06001
C2' 0.46744 0.34989 0.06507
H2' 0.48096 0.43572 0.11741
C3' 0.52085 0.29501 0.00345
H3' 0.57668 0.33750 0.00857
C4' 0.50336 0.18679 -0.06632
C5' 0.43102 0.13605 -0.07103
H5' 0.41618 0.05208 -0.12412
C6' 0.37643 0.18866 -0.00840
C7' 0.29734 0.13045 -0.01552
H7a' 0.27218 0.17696 -0.07895
H7b' 0.29668 0.00507 -0.02194
C8 0.28592 -0.21228 0.39248
H8a 0.23735 -0.28478 0.40317
H8b 0.29360 -0.14436 0.45614
H8c 0.33323 -0.28915 0.38449
C8' 0.56212 0.12793 -0.13429
H8a' 0.56090 0.19120 -0.20072
H8b' 0.55438 0.00572 -0.14991
H8c' 0.61706 0.14196 -0.10530
C1D -0.10582 -0.28234 -0.30930
C2D -0.08633 -0.23198 -0.22036
C3D -0.07134 -0.07536 -0.20678
C4D -0.07596 0.02821 -0.28157
C5D -0.09570 -0.02752 -0.36942
C6D -0.11096 -0.18237 -0.38537
C7D -0.05039 -0.02395 -0.11000
H2D -0.08274 -0.31197 -0.16253
H4D -0.06456 0.14930 -0.27220
H6D -0.12616 -0.22338 -0.45386
O1D -0.04591 -0.10940 -0.04446
O2D -0.03730 0.12706 -0.10477
H*1D -0.02435 0.15220 -0.04181
N1D -0.12177 -0.45101 -0.32411
O11D -0.10315 -0.53879 -0.26377
O12D -0.15211 -0.48656 -0.39526
N2D -0.10047 0.08364 -0.45043
O21D -0.07802 0.21226 -0.43819
O22D -0.12636 0.03635 -0.52194
