#------------------------------------------------------------------------------
#$Date: 2023-12-18 11:32:29 +0200 (Mon, 18 Dec 2023) $
#$Revision: 1994 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/48/20004832.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_20004832
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                 165.07
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   28.741
_cell_length_b                   15.917
_cell_length_c                   18.071
_cell_volume                     2129.887
_cod_data_source_file            XXV-1_Hofmann.cif
_cod_data_source_block           64_E-873.496_____d_____1.44
_cod_original_cell_volume        2129.8853
_cod_original_sg_symbol_H-M      'P 21/c'
_tcod_database_code              20004832
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 1.51863 0.23297 0.99031
N2 N 1.64900 0.18814 1.30813
C3 C 1.52349 0.24187 1.15359
C4 C 1.53983 0.25164 1.25414
H5 H 1.63528 0.22317 1.42663
C6 C 1.42111 0.30170 1.11040
H7 H 1.43904 0.30994 1.19003
C8 C 1.27700 0.34092 0.85406
C9 C 1.26453 0.33174 0.75997
H10 H 1.16982 0.36073 0.58865
C11 C 1.38138 0.28246 0.89755
C12 C 1.36498 0.27450 0.79023
H13 H 1.35090 0.32965 0.74782
H14 H 1.25767 0.24312 0.61416
C15 C 1.66811 0.29033 1.21029
C16 C 1.66428 0.34610 1.14604
H17 H 1.56207 0.34573 0.95634
C18 C 1.80425 0.39932 1.34836
H19 H 1.79743 0.43946 1.29824
C20 C 1.96008 0.39727 1.63245
C21 C 1.96028 0.34132 1.69027
H22 H 2.06442 0.33932 1.88189
C23 C 1.81904 0.28749 1.48859
C24 C 1.82219 0.22897 1.55936
H25 H 1.91419 0.18738 1.69327
H26 H 1.85404 0.26108 1.65139
C27 C 1.57321 0.16235 1.12056
H28 H 1.66160 0.12982 1.23016
H29 H 1.47025 0.12713 0.97116
C30 C 1.14058 0.39343 0.68518
H31 H 1.02242 0.36963 0.49748
H32 H 1.14167 0.44962 0.66755
H33 H 1.17074 0.39462 0.78323
C34 C 2.11613 0.45715 1.85659
H35 H 2.21508 0.44464 2.04113
H36 H 2.07716 0.51399 1.80469
H37 H 2.15421 0.45053 1.86468
O38 O 0.79019 0.52499 0.47222
O39 O 0.60035 0.47112 0.26412
O40 O 1.43413 0.51826 1.51761
O41 O 1.53128 0.44970 1.76119
O42 O 0.83595 0.31467 0.83357
O43 O 1.11226 0.27230 1.25396
N44 N 1.41093 0.47415 1.53630
N45 N 0.98811 0.31639 1.04201
C46 C 0.91092 0.45585 0.76174
C47 C 1.08614 0.47861 1.01244
C48 C 1.22601 0.44920 1.27067
C49 C 1.19974 0.39645 1.29025
C50 C 1.02347 0.37452 1.03485
C51 C 0.87816 0.40362 0.77140
C52 C 0.75872 0.48655 0.48187
H53 H 0.50016 0.49564 0.07962
H54 H 1.11156 0.51421 1.00979
H55 H 1.29875 0.37731 1.47349
H56 H 0.75731 0.38739 0.59769
