#------------------------------------------------------------------------------
#$Date: 2023-12-18 11:32:29 +0200 (Mon, 18 Dec 2023) $
#$Revision: 1994 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/47/20004769.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_20004769
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                 62.728996
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   10.83
_cell_length_b                   11.956
_cell_length_c                   18.47
_cell_volume                     2125.736
_cod_data_source_file            XXV-1_Hofmann.cif
_cod_data_source_block           1_E-904.063_____d_____1.44
_cod_original_cell_volume        2125.7363
_cod_original_sg_symbol_H-M      'P 21/c'
_tcod_database_code              20004769
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 1.82368 0.52404 0.17325
N2 N 1.58814 0.59787 0.22767
C3 C 1.61529 0.66824 0.28208
C4 C 1.50811 0.72971 0.34015
H5 H 1.41683 0.72410 0.34401
C6 C 1.53037 0.79893 0.39265
H7 H 1.45318 0.83783 0.43446
C8 C 1.66195 0.81285 0.38664
C9 C 1.76652 0.74993 0.32969
H10 H 1.85748 0.75504 0.32632
C11 C 1.74979 0.67807 0.27548
C12 C 1.86630 0.60945 0.21441
H13 H 1.91321 0.57342 0.24133
H14 H 1.93164 0.65851 0.17376
C15 C 1.76925 0.42588 0.22371
C16 C 1.86094 0.34892 0.22749
H17 H 1.95878 0.36257 0.19676
C18 C 1.81475 0.25369 0.27198
H19 H 1.87976 0.20236 0.27588
C20 C 1.67185 0.22901 0.31352
C21 C 1.58320 0.30680 0.30871
H22 H 1.48524 0.29225 0.33714
C23 C 1.62647 0.40534 0.26535
C24 C 1.52448 0.49099 0.26436
H25 H 1.47660 0.46016 0.23627
H26 H 1.45690 0.50552 0.31963
C27 C 1.71779 0.57315 0.15497
H28 H 1.69877 0.52220 0.12117
H29 H 1.75337 0.64106 0.12484
C30 C 1.69143 0.89083 0.44073
H31 H 1.75744 0.94645 0.40814
H32 H 1.72853 0.84912 0.47076
H33 H 1.60669 0.92687 0.47808
C34 C 1.62241 0.12121 0.36257
H35 H 1.52376 0.11404 0.38317
H36 H 1.64456 0.12313 0.40733
H37 H 1.66795 0.05862 0.32808
O38 O 0.98876 0.86100 0.46060
O39 O 1.11181 0.89291 0.52806
O40 O 1.04385 0.49943 0.32724
O41 O 1.15949 0.36841 0.34802
O42 O 1.36148 0.58973 0.57421
O43 O 1.31185 0.42074 0.55615
N44 N 1.11231 0.46225 0.35891
N45 N 1.30957 0.52157 0.54738
C46 C 1.11954 0.71351 0.47528
C47 C 1.09111 0.64395 0.42460
C48 C 1.13990 0.53549 0.41340
C49 C 1.21298 0.49224 0.45195
C50 C 1.23663 0.56409 0.50274
C51 C 1.19337 0.67396 0.51468
C52 C 1.06757 0.83028 0.48836
H53 H 1.07979 0.97260 0.53305
H54 H 1.03917 0.66963 0.39729
H55 H 1.24931 0.41635 0.44251
H56 H 1.21129 0.72191 0.55024
