#------------------------------------------------------------------------------
#$Date: 2023-12-18 11:32:29 +0200 (Mon, 18 Dec 2023) $
#$Revision: 1994 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/48/20004800.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_20004800
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                 143.702
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   17.088
_cell_length_b                   10.05
_cell_length_c                   21.091
_cell_volume                     2144.200
_cod_data_source_file            XXV-1_Hofmann.cif
_cod_data_source_block           32_E-879.621_____d_____1.43
_cod_original_cell_volume        2144.1997
_cod_original_sg_symbol_H-M      'P 21/c'
_tcod_database_code              20004800
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 1.08248 1.08576 0.28306
N2 N 1.11298 1.04347 0.41588
C3 C 1.22280 1.13471 0.48781
C4 C 1.29798 1.14719 0.59102
H5 H 1.27692 1.09425 0.61380
C6 C 1.40283 1.23452 0.66174
H7 H 1.45662 1.23804 0.73428
C8 C 1.43273 1.31672 0.63038
C9 C 1.35868 1.30151 0.52841
H10 H 1.38048 1.35382 0.50602
C11 C 1.25229 1.21421 0.45383
C12 C 1.17414 1.19903 0.34310
H13 H 1.23443 1.18960 0.34759
H14 H 1.12400 1.27887 0.30358
C15 C 1.15060 0.96269 0.31370
C16 C 1.18061 0.93266 0.27116
H17 H 1.15599 0.99447 0.22249
C18 C 1.24071 0.81626 0.29489
H19 H 1.26435 0.79838 0.26702
C20 C 1.27039 0.72082 0.36103
C21 C 1.23952 0.75318 0.40214
H22 H 1.25990 0.69016 0.44821
C23 C 1.18074 0.87154 0.38129
C24 C 1.15312 0.90530 0.43187
H25 H 1.08650 0.84612 0.40427
H26 H 1.23252 0.89044 0.50771
C27 C 1.02056 1.07859 0.30500
H28 H 0.95126 1.01343 0.25842
H29 H 0.98137 1.16315 0.28909
C30 C 1.54313 1.41687 0.70397
H31 H 1.50801 1.50455 0.67457
H32 H 1.60569 1.39687 0.71194
H33 H 1.58648 1.41310 0.77279
C34 C 1.33694 0.59041 0.38594
H35 H 1.34354 0.53374 0.42674
H36 H 1.42392 0.60846 0.42660
H37 H 1.28527 0.54703 0.32012
O38 O 1.06614 0.08134 0.61053
O39 O 0.96441 0.14999 0.45590
O40 O 1.47426 0.30533 0.93798
O41 O 1.53677 0.48155 0.92966
O42 O 1.11049 0.55158 0.44723
O43 O 1.23820 0.68538 0.58190
N44 N 1.46016 0.39078 0.88828
N45 N 1.18585 0.57754 0.53968
C46 C 1.14803 0.27068 0.61134
C47 C 1.25721 0.27833 0.72234
C48 C 1.34357 0.38337 0.77114
C49 C 1.32450 0.48305 0.71430
C50 C 1.21344 0.47218 0.60416
C51 C 1.12555 0.36783 0.55117
C52 C 1.05375 0.15880 0.55732
H53 H 0.90547 0.07029 0.42217
H54 H 1.27385 0.21250 0.76533
H55 H 1.38718 0.55537 0.74936
H56 H 1.04936 0.36283 0.47467
