#------------------------------------------------------------------------------
#$Date: 2023-12-18 11:32:29 +0200 (Mon, 18 Dec 2023) $
#$Revision: 1994 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/48/20004834.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_20004834
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                 82.30899
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   7.674
_cell_length_b                   26.898
_cell_length_c                   10.508
_cell_volume                     2149.499
_cod_data_source_file            XXV-1_Hofmann.cif
_cod_data_source_block           66_E-873.370_____d_____1.43
_cod_original_cell_volume        2149.4998
_cod_original_sg_symbol_H-M      'P 21/c'
_tcod_database_code              20004834
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 0.64827 0.90302 1.01982
N2 N 0.33230 0.89073 1.02664
C3 C 0.33217 0.86102 1.14070
C4 C 0.18012 0.83685 1.19084
H5 H 0.07710 0.83979 1.14859
C6 C 0.17429 0.80857 1.30061
H7 H 0.06888 0.79065 1.33113
C8 C 0.31816 0.80518 1.36731
C9 C 0.46865 0.82866 1.31517
H10 H 0.57186 0.82539 1.35703
C11 C 0.48242 0.85743 1.20407
C12 C 0.64989 0.88221 1.14882
H13 H 0.74389 0.85850 1.14586
H14 H 0.67437 0.90864 1.20520
C15 C 0.67818 0.86488 0.92243
C16 C 0.84781 0.84907 0.88331
H17 H 0.94199 0.86364 0.92206
C18 C 0.88296 0.81448 0.78918
H19 H 1.00123 0.80281 0.76547
C20 C 0.74773 0.79488 0.72585
C21 C 0.58068 0.81122 0.76656
H22 H 0.48614 0.79805 0.72557
C23 C 0.53996 0.84561 0.86350
C24 C 0.35249 0.86114 0.90880
H25 H 0.30798 0.87921 0.84133
H26 H 0.28245 0.83165 0.92542
C27 C 0.47733 0.92632 1.01616
H28 H 0.48038 0.94422 0.93689
H29 H 0.45603 0.94979 1.08528
C30 C 0.31486 0.77625 1.49008
H31 H 0.33828 0.79814 1.55793
H32 H 0.40273 0.75065 1.47877
H33 H 0.20090 0.76140 1.51202
C34 C 0.79040 0.75638 0.61979
H35 H 0.68634 0.74896 0.58193
H36 H 0.83285 0.72655 0.65547
H37 H 0.87904 0.76939 0.55531
O38 O 1.00664 0.44686 1.39499
O39 O 0.82338 0.51053 1.44588
O40 O 1.02117 0.37329 0.96973
O41 O 0.88370 0.40812 0.82857
O42 O 0.52938 0.58714 1.11799
O43 O 0.62489 0.57168 0.91961
N44 N 0.92898 0.40610 0.93449
N45 N 0.61464 0.56279 1.03404
C46 C 0.85321 0.48023 1.23519
C47 C 0.91346 0.44314 1.14843
C48 C 0.86836 0.44557 1.02582
C49 C 0.76936 0.48393 0.98464
C50 C 0.71503 0.52031 1.07375
C51 C 0.75244 0.51918 1.19836
C52 C 0.90077 0.47839 1.36733
H53 H 0.85225 0.50711 1.53585
H54 H 0.98456 0.41607 1.17191
H55 H 0.73530 0.48486 0.89880
H56 H 0.71298 0.54492 1.25814
