#------------------------------------------------------------------------------
#$Date: 2023-12-18 11:32:29 +0200 (Mon, 18 Dec 2023) $
#$Revision: 1994 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/48/20004815.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_20004815
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           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 85.657
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   16.52
_cell_length_b                   11.401
_cell_length_c                   22.607
_cell_volume                     4245.678
_cod_data_source_file            XXV-1_Hofmann.cif
_cod_data_source_block           47_E-876.531_____d_____1.45
_cod_original_cell_volume        4245.6787
_cod_original_sg_symbol_H-M      'C 2/c'
_tcod_database_code              20004815
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,1/2-z
3 -x,-y,-z
4 x,-y,1/2+z
5 1/2+x,1/2+y,z
6 1/2-x,1/2+y,1/2-z
7 1/2-x,1/2-y,-z
8 1/2+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 1.60117 0.19781 0.62845
N2 N 1.69732 0.30562 0.56171
C3 C 1.74423 0.33231 0.61118
C4 C 1.80929 0.40761 0.60290
H5 H 1.82202 0.44195 0.56453
C6 C 1.85616 0.43418 0.64895
H7 H 1.89935 0.49007 0.64268
C8 C 1.84176 0.38242 0.70431
C9 C 1.77624 0.30955 0.71204
H10 H 1.76327 0.27599 0.75054
C11 C 1.72648 0.28028 0.66724
C12 C 1.65466 0.20113 0.67741
H13 H 1.62360 0.22579 0.71286
H14 H 1.67363 0.12294 0.68393
C15 C 1.54746 0.29805 0.63015
C16 C 1.47889 0.29715 0.66892
H17 H 1.46861 0.23013 0.69404
C18 C 1.42529 0.38766 0.67074
H19 H 1.37896 0.38729 0.69915
C20 C 1.43684 0.48349 0.63172
C21 C 1.50536 0.48212 0.59371
H22 H 1.51489 0.54703 0.56706
C23 C 1.56182 0.39267 0.59147
C24 C 1.63834 0.39703 0.55033
H25 H 1.62391 0.39214 0.51009
H26 H 1.66414 0.47155 0.55532
C27 C 1.65228 0.19659 0.57292
H28 H 1.61859 0.18292 0.54084
H29 H 1.69015 0.13289 0.57378
C30 C 1.89342 0.40570 0.75502
H31 H 1.91730 0.33370 0.76717
H32 H 1.86045 0.43844 0.78773
H33 H 1.93570 0.46015 0.74250
C34 C 1.37556 0.58369 0.63424
H35 H 1.38971 0.63834 0.60285
H36 H 1.37603 0.62303 0.67179
H37 H 1.32237 0.55271 0.62970
O38 O 0.99230 0.62672 0.06386
O39 O 1.09104 0.51951 0.01748
O40 O 1.06951 0.92139 0.20537
O41 O 1.19521 0.96236 0.21268
O42 O 1.37116 0.62463 0.03514
O43 O 1.39778 0.79602 0.06895
N44 N 1.14161 0.90850 0.19104
N45 N 1.35170 0.71504 0.06106
C46 C 1.12817 0.67412 0.07801
C47 C 1.10532 0.75707 0.12103
C48 C 1.16520 0.82225 0.14491
C49 C 1.24678 0.81058 0.12688
C50 C 1.26630 0.72837 0.08333
C51 C 1.20931 0.65881 0.05893
C52 C 1.06470 0.60345 0.05162
H53 H 1.04684 0.47009 0.00225
H54 H 1.04935 0.76955 0.13447
H55 H 1.28874 0.85527 0.14475
H56 H 1.22460 0.60244 0.02879
