#------------------------------------------------------------------------------
#$Date: 2023-12-18 11:32:29 +0200 (Mon, 18 Dec 2023) $
#$Revision: 1994 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/48/20004845.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_20004845
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           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   21.504
_cell_length_b                   17.623
_cell_length_c                   5.717
_cell_volume                     2166.543
_cod_data_source_file            XXV-1_Hofmann.cif
_cod_data_source_block           77_E-871.602_____d_____1.42
_cod_original_cell_volume        2166.5427
_tcod_database_code              20004845
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 -x,1/2+y,1/2-z
4 1/2+x,1/2-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N 0.43181 1.10576 1.64263
N2 N 0.51929 1.15168 1.41098
C3 C 0.56138 1.11766 1.57660
C4 C 0.62427 1.13049 1.55378
H5 H 0.63910 1.16235 1.42943
C6 C 0.66601 1.09822 1.70709
H7 H 0.70937 1.11014 1.69282
C8 C 0.64657 1.04930 1.88269
C9 C 0.58403 1.03821 1.90533
H10 H 0.56927 1.00679 2.03077
C11 C 0.53973 1.06977 1.75660
C12 C 0.47153 1.05709 1.78796
H13 H 0.46122 1.06523 1.94945
H14 H 0.46229 1.00512 1.75147
C15 C 0.42538 1.18058 1.74345
C16 C 0.38375 1.19118 1.92394
H17 H 0.36019 1.14854 1.97898
C18 C 0.37466 1.26093 2.01911
H19 H 0.34678 1.26704 2.14918
C20 C 0.40605 1.32499 1.93121
C21 C 0.44707 1.31284 1.75206
H22 H 0.46942 1.35557 1.69068
C23 C 0.45829 1.24255 1.65430
C24 C 0.50587 1.23131 1.46259
H25 H 0.49182 1.25665 1.32381
H26 H 0.54411 1.25478 1.51086
C27 C 0.46012 1.11094 1.41125
H28 H 0.43173 1.13636 1.30810
H29 H 0.46679 1.06066 1.35187
C30 C 0.69088 1.01071 2.04778
H31 H 0.68704 0.95667 2.03234
H32 H 0.68139 1.02528 2.20561
H33 H 0.73272 1.02562 2.01071
C34 C 0.39476 1.40282 2.03954
H35 H 0.41683 1.44069 1.95199
H36 H 0.40927 1.40285 2.19848
H37 H 0.35107 1.41386 2.03651
O38 O 0.23066 1.93834 0.62894
O39 O 0.32195 1.99454 0.69910
O40 O 0.18379 1.70484 1.05080
O41 O 0.24337 1.66736 1.32915
O42 O 0.45002 1.90720 1.33785
O43 O 0.40867 1.83468 1.59863
N44 N 0.22923 1.71178 1.17658
N45 N 0.40927 1.86485 1.40694
C46 C 0.29441 1.88961 0.92803
C47 C 0.25548 1.82783 0.96320
C48 C 0.26952 1.77779 1.14112
C49 C 0.31979 1.78745 1.28946
C50 C 0.35650 1.85037 1.24987
C51 C 0.34562 1.90121 1.07138
C52 C 0.28001 1.94421 0.73824
H53 H 0.31221 2.02870 0.56350
H54 H 0.21952 1.81919 0.86680
H55 H 0.33005 1.75113 1.41158
H56 H 0.37187 1.94435 1.04796
