#------------------------------------------------------------------------------
#$Date: 2023-12-18 11:32:29 +0200 (Mon, 18 Dec 2023) $
#$Revision: 1994 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/48/20004828.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_20004828
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                 80.587
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   11.458
_cell_length_b                   18.905
_cell_length_c                   10.056
_cell_volume                     2148.935
_cod_data_source_file            XXV-1_Hofmann.cif
_cod_data_source_block           60_E-874.351_____d_____1.43
_cod_original_sg_symbol_H-M      'P 21/c'
_tcod_database_code              20004828
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 1.10982 0.29809 1.33289
N2 N 1.15930 0.29774 1.08762
C3 C 1.26771 0.33447 1.09747
C4 C 1.33780 0.35787 0.98137
H5 H 1.31301 0.34995 0.89586
C6 C 1.44276 0.39246 0.98659
H7 H 1.48797 0.41050 0.90492
C8 C 1.48391 0.40219 1.10764
C9 C 1.41246 0.37975 1.22194
H10 H 1.43698 0.38817 1.30740
C11 C 1.30519 0.34497 1.22274
C12 C 1.22850 0.32177 1.34995
H13 H 1.22088 0.36031 1.41298
H14 H 1.26710 0.28357 1.38831
C15 C 1.03184 0.35748 1.32463
C16 C 0.98073 0.39064 1.44192
H17 H 0.99851 0.37367 1.52627
C18 C 0.90393 0.44518 1.43954
H19 H 0.87159 0.46906 1.52172
C20 C 0.87128 0.46804 1.31750
C21 C 0.92330 0.43419 1.20267
H22 H 0.90320 0.44928 1.11814
C23 C 1.00334 0.37951 1.20122
C24 C 1.06219 0.34549 1.07129
H25 H 1.00356 0.32063 1.03147
H26 H 1.09411 0.38231 1.01009
C27 C 1.12150 0.25620 1.20957
H28 H 1.04657 0.23470 1.20400
H29 H 1.17788 0.21910 1.21408
C30 C 1.60011 0.43726 1.11691
H31 H 1.65018 0.40489 1.15490
H32 H 1.58651 0.47849 1.17306
H33 H 1.63801 0.45090 1.02824
C34 C 0.78422 0.52900 1.31734
H35 H 0.76639 0.53536 1.22812
H36 H 0.81868 0.57162 1.34564
H37 H 0.71282 0.51839 1.37828
O38 O 1.52755 0.59693 0.43279
O39 O 1.53745 0.71486 0.41985
O40 O 1.20977 0.47935 0.25004
O41 O 1.10001 0.53835 0.13611
O42 O 1.29007 0.84086 0.15472
O43 O 1.20549 0.78196 0.01346
N44 N 1.18065 0.53397 0.19992
N45 N 1.25658 0.78593 0.11034
C46 C 1.39771 0.65694 0.31288
C47 C 1.33656 0.59531 0.29420
C48 C 1.24685 0.59855 0.21809
C49 C 1.21707 0.66009 0.15694
C50 C 1.28168 0.71966 0.17665
C51 C 1.37023 0.71996 0.25433
C52 C 1.49474 0.65452 0.39397
H53 H 1.59943 0.71191 0.47955
H54 H 1.35497 0.55104 0.33311
H55 H 1.15222 0.66223 0.10560
H56 H 1.41357 0.76208 0.26630
