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#$Date: 2023-12-20 17:38:33 +0200 (Wed, 20 Dec 2023) $
#$Revision: 2956 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/68/20006808.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_20006808
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: (cocrystal) P21/n,Z=4                                                               
Final list                                                                                
E(total)= 3.42938E-01 E(coul)=-7.92935E+00 E(vdW)= 2.58105E+00 Density= 1.42795           
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 71.71
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   44.432
_cell_length_b                   8.294
_cell_length_c                   6.149
_cell_volume                     2151.544
_cod_data_source_file            XXV-1_Dzyabchenko_00014__3.42938E-01.cif
_cod_data_source_block           00014_+3.42938E-01
_cod_original_sg_symbol_H-M      'P 21/n  '
_tcod_database_code              20006808
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C0 0.15945 -0.35219 0.45634
H0 0.16703 -0.23024 0.47439
H0' 0.13924 -0.38000 0.60404
N1 0.15034 -0.36228 0.25005
C1 0.14154 -0.52340 0.21365
C2 0.12217 -0.54956 0.07753
H2 0.11417 -0.44728 0.00309
C3 0.11303 -0.70319 0.04133
H3 0.09802 -0.72067 -0.06437
C4 0.12259 -0.83619 0.14234
C5 0.14163 -0.80864 0.27813
H5 0.14942 -0.90948 0.35745
C6 0.15148 -0.65418 0.31413
C7 0.17244 -0.62805 0.46457
H7a 0.15893 -0.65125 0.64251
H7b 0.19202 -0.71241 0.41873
N1' 0.18487 -0.46387 0.44823
C1' 0.21158 -0.43630 0.24949
C2' 0.24146 -0.48852 0.24761
H2' 0.24376 -0.54831 0.39687
C3' 0.26767 -0.46221 0.05964
H3' 0.29055 -0.50349 0.06191
C4' 0.26503 -0.38085 -0.13228
C5' 0.23531 -0.32875 -0.12784
H5' 0.23264 -0.26607 -0.27434
C6' 0.20844 -0.35628 0.05965
C7' 0.17608 -0.29733 0.05901
H7a' 0.17516 -0.16651 0.07055
H7b' 0.17213 -0.32960 -0.10049
C8 0.11224 -1.00434 0.10312
H8a 0.08792 -1.00490 0.10019
H8b 0.11368 -1.08625 0.23684
H8c 0.12700 -1.05257 -0.05966
C8' 0.29391 -0.35099 -0.33750
H8a' 0.31469 -0.41060 -0.31825
H8b' 0.29913 -0.22335 -0.36132
H8c' 0.29040 -0.39673 -0.49335
C1D -0.05574 0.27618 -0.56567
C2D -0.04038 0.18436 -0.44573
C3D -0.02686 0.26111 -0.29844
C4D -0.02883 0.42725 -0.27291
C5D -0.04445 0.51429 -0.39657
C6D -0.05815 0.44188 -0.54436
C7D -0.01040 0.15914 -0.17086
H2D -0.03884 0.05597 -0.46539
H4D -0.01853 0.48814 -0.15999
H6D -0.07014 0.51122 -0.63866
O1D -0.00827 0.01678 -0.18863
O2D 0.00161 0.24397 -0.03559
H*1D 0.01169 0.17257 0.04022
N1D -0.07031 0.19392 -0.72457
O11D -0.06946 0.05037 -0.73053
O12D -0.08180 0.27756 -0.83500
N2D -0.04657 0.69335 -0.36945
O21D -0.03948 0.75004 -0.21412
O22D -0.05514 0.76783 -0.50494
