#------------------------------------------------------------------------------
#$Date: 2023-12-18 11:32:29 +0200 (Mon, 18 Dec 2023) $
#$Revision: 1994 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/48/20004855.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_20004855
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                 120.90799
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   21.983
_cell_length_b                   19.918
_cell_length_c                   11.454
_cell_volume                     4303.024
_cod_data_source_file            XXV-1_Hofmann.cif
_cod_data_source_block           87_E-870.722_____d_____1.43
_cod_original_cell_volume        4303.0234
_cod_original_sg_symbol_H-M      'C 2/c'
_tcod_database_code              20004855
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 0.39486 0.52156 1.02518
N2 N 0.34044 0.55101 1.15777
C3 C 0.27195 0.55080 1.03459
C4 C 0.21356 0.57164 1.03947
H5 H 0.21938 0.58652 1.12438
C6 C 0.14708 0.57141 0.92415
H7 H 0.10762 0.58840 0.92901
C8 C 0.13617 0.54758 0.80097
C9 C 0.19474 0.52817 0.79736
H10 H 0.18888 0.51378 0.71218
C11 C 0.26319 0.52781 0.91043
C12 C 0.32628 0.50691 0.90255
H13 H 0.32440 0.52904 0.82627
H14 H 0.32353 0.45944 0.88604
C15 C 0.41456 0.59111 1.02874
C16 C 0.44371 0.61075 0.95250
H17 H 0.44998 0.57782 0.89844
C18 C 0.46514 0.67507 0.95601
H19 H 0.48351 0.68845 0.89939
C20 C 0.46029 0.72314 1.04102
C21 C 0.43118 0.70228 1.11558
H22 H 0.42676 0.73433 1.17336
C23 C 0.40766 0.63768 1.11248
C24 C 0.37326 0.61753 1.19258
H25 H 0.40801 0.61960 1.28790
H26 H 0.33673 0.64956 1.17435
C27 C 0.38875 0.50615 1.14328
H28 H 0.43489 0.50921 1.22367
H29 H 0.37233 0.46082 1.13587
C30 C 0.06408 0.54411 0.67413
H31 H 0.05325 0.49843 0.64360
H32 H 0.06363 0.57114 0.60428
H33 H 0.02916 0.56067 0.69357
C34 C 0.48517 0.79491 1.04412
H35 H 0.48200 0.82015 1.11217
H36 H 0.45571 0.81543 0.95669
H37 H 0.53346 0.79430 1.06530
O38 O 0.79401 0.25725 0.90767
O39 O 0.69235 0.20200 0.83605
O40 O 0.91434 0.22693 0.65334
O41 O 0.86300 0.17377 0.46328
O42 O 0.58056 0.08735 0.40353
O43 O 0.61507 0.11058 0.26274
N44 N 0.86438 0.19613 0.56291
N45 N 0.62271 0.11093 0.37588
C46 C 0.74456 0.19676 0.70228
C47 C 0.80335 0.20826 0.69011
C48 C 0.80205 0.18517 0.57529
C49 C 0.74413 0.15252 0.47033
C50 C 0.68656 0.14326 0.48616
C51 C 0.68554 0.16376 0.60004
C52 C 0.74481 0.22139 0.82471
H53 H 0.69538 0.21702 0.92253
H54 H 0.84451 0.23149 0.75941
H55 H 0.74416 0.13526 0.39094
H56 H 0.64488 0.15666 0.60830
