#------------------------------------------------------------------------------
#$Date: 2023-12-18 11:32:29 +0200 (Mon, 18 Dec 2023) $
#$Revision: 1994 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/48/20004807.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_20004807
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'
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 159.083
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   21.742
_cell_length_b                   26.187
_cell_length_c                   10.476
_cell_volume                     2129.450
_cod_data_source_file            XXV-1_Hofmann.cif
_cod_data_source_block           39_E-878.253_____d_____1.44
_cod_original_cell_volume        2129.4504
_cod_original_sg_symbol_H-M      'P 21/c'
_tcod_database_code              20004807
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_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N 0.64444 0.40707 1.76338
N2 N 0.33593 0.39232 1.14130
C3 C 0.33740 0.36294 1.26041
C4 C 0.19003 0.33757 1.01131
H5 H 0.08915 0.33945 0.76287
C6 C 0.18585 0.30958 1.11448
H7 H 0.08379 0.29076 0.93782
C8 C 0.32666 0.30777 1.46896
C9 C 0.47256 0.33241 1.71308
H10 H 0.57365 0.33018 1.96157
C11 C 0.48448 0.36093 1.62435
C12 C 0.64693 0.38700 1.89906
H13 H 0.74067 0.36328 2.08873
H14 H 0.66875 0.41486 1.99867
C15 C 0.67689 0.36716 1.73404
C16 C 0.84427 0.35172 2.03730
H17 H 0.93527 0.36772 2.26105
C18 C 0.88158 0.31553 2.02096
H19 H 0.99832 0.30413 2.23606
C20 C 0.75086 0.29384 1.69176
C21 C 0.58595 0.30985 1.39512
H22 H 0.49452 0.29526 1.16814
C23 C 0.54319 0.34582 1.40317
C24 C 0.35833 0.36091 1.07048
H25 H 0.31377 0.37849 0.91083
H26 H 0.29179 0.33032 0.95301
C27 C 0.47542 0.42977 1.41348
H28 H 0.47749 0.44738 1.33715
H29 H 0.45258 0.45440 1.43487
C30 C 0.32494 0.27927 1.59023
H31 H 0.34600 0.30257 1.70005
H32 H 0.41285 0.25348 1.75974
H33 H 0.21432 0.26344 1.38733
C34 C 0.79587 0.25355 1.67938
H35 H 0.69468 0.24484 1.43530
H36 H 0.83940 0.22358 1.80568
H37 H 0.88202 0.26690 1.78976
O38 O 0.90640 0.97599 0.94191
O39 O 1.07891 1.04420 1.26613
O40 O 0.97962 0.85959 1.44294
O41 O 1.14658 0.87963 1.92214
O42 O 1.44157 1.08652 2.32809
O43 O 1.38868 1.05104 2.40705
N44 N 1.07932 0.88848 1.68983
N45 N 1.37426 1.05387 2.26352
C46 C 1.09304 0.99266 1.47586
C47 C 1.05060 0.94705 1.45338
C48 C 1.12124 0.93691 1.70847
C49 C 1.22912 0.97069 1.98044
C50 C 1.26518 1.01585 1.98796
C51 C 1.20176 1.02747 1.74565
C52 C 1.01797 1.00436 1.20349
H53 H 1.03120 1.05001 1.08579
H54 H 0.97443 0.92264 1.26674
H55 H 1.28100 0.96283 2.16319
H56 H 1.22898 1.05909 1.75738
