#------------------------------------------------------------------------------
#$Date: 2023-12-18 11:32:29 +0200 (Mon, 18 Dec 2023) $
#$Revision: 1994 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/47/20004789.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_20004789
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                 67.801
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   19.298
_cell_length_b                   11.038
_cell_length_c                   21.699
_cell_volume                     4279.527
_cod_data_source_file            XXV-1_Hofmann.cif
_cod_data_source_block           21_E-882.851_____d_____1.44
_cod_original_cell_volume        4279.5273
_cod_original_sg_symbol_H-M      'C 2/c'
_tcod_database_code              20004789
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 0.41734 0.82101 0.26975
N2 N 0.32526 0.66289 0.32102
C3 C 0.27903 0.71121 0.28804
C4 C 0.20857 0.66377 0.30277
H5 H 0.19105 0.60006 0.33512
C6 C 0.16306 0.70664 0.27169
H7 H 0.11325 0.67523 0.28448
C8 C 0.18764 0.79493 0.22265
C9 C 0.25710 0.84241 0.20946
H10 H 0.27430 0.90669 0.17745
C11 C 0.30523 0.80321 0.23966
C12 C 0.38067 0.85813 0.22455
H13 H 0.37567 0.94475 0.22606
H14 H 0.41258 0.83616 0.18003
C15 C 0.38869 0.88832 0.33143
C16 C 0.41494 1.00398 0.33307
H17 H 0.45141 1.03723 0.29313
C18 C 0.39147 1.06922 0.39039
H19 H 0.40866 1.15096 0.39034
C20 C 0.34140 1.01919 0.45038
C21 C 0.31626 0.90427 0.44733
H22 H 0.28157 0.86868 0.48749
C23 C 0.33786 0.83635 0.38971
C24 C 0.30636 0.71144 0.38813
H25 H 0.32345 0.65726 0.41397
H26 H 0.25274 0.71585 0.40877
C27 C 0.40377 0.69175 0.28286
H28 H 0.43335 0.66380 0.30699
H29 H 0.41981 0.64915 0.24126
C30 C 0.14074 0.84076 0.18580
H31 H 0.16589 0.82535 0.13906
H32 H 0.13280 0.92632 0.19307
H33 H 0.09330 0.79974 0.20185
C34 C 0.31626 1.09373 0.51423
H35 H 0.28578 1.04465 0.55098
H36 H 0.28777 1.16227 0.50987
H37 H 0.35945 1.12128 0.52197
O38 O 0.50358 1.87065 0.44890
O39 O 0.43432 1.87474 0.55791
O40 O 0.53765 1.48156 0.33492
O41 O 0.47485 1.32613 0.38543
O42 O 0.29281 1.52105 0.66475
O43 O 0.27591 1.38000 0.60315
N44 N 0.49181 1.43208 0.38348
N45 N 0.30779 1.47002 0.61156
C46 C 0.44094 1.69286 0.50041
C47 C 0.47520 1.62484 0.44308
C48 C 0.45495 1.50490 0.44342
C49 C 0.40077 1.45025 0.49779
C50 C 0.36747 1.52213 0.55320
C51 C 0.38674 1.64155 0.55626
C52 C 0.46173 1.82208 0.50098
H53 H 0.45179 1.96050 0.55744
H54 H 0.51245 1.65909 0.40373
H55 H 0.38785 1.36504 0.49807
H56 H 0.36272 1.68925 0.59536
