#------------------------------------------------------------------------------
#$Date: 2023-12-18 11:32:29 +0200 (Mon, 18 Dec 2023) $
#$Revision: 1994 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/48/20004827.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_20004827
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           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                123.19199
_cell_angle_beta                 107.8
_cell_angle_gamma                92.242
_cell_formula_units_Z            2
_cell_length_a                   14.502
_cell_length_b                   7.763
_cell_length_c                   12.272
_cell_volume                     1063.207
_cod_data_source_file            XXV-1_Hofmann.cif
_cod_data_source_block           59_E-874.622_____d_____1.44
_cod_original_cell_volume        1063.2064
_tcod_database_code              20004827
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N 0.70075 1.77099 1.09315
N2 N 0.70053 1.45172 1.08713
C3 C 0.76951 1.58135 1.23314
C4 C 0.80977 1.48348 1.29530
H5 H 0.79203 1.33067 1.24030
C6 C 0.87508 1.60213 1.43512
H7 H 0.90493 1.53037 1.47468
C8 C 0.89910 1.82320 1.51951
C9 C 0.85990 1.91764 1.45568
H10 H 0.87829 2.07038 1.51055
C11 C 0.79416 1.80574 1.31463
C12 C 0.75346 1.91427 1.24768
H13 H 0.80787 2.01939 1.27143
H14 H 0.70774 1.98739 1.28720
C15 C 0.77054 1.71731 1.02397
C16 C 0.81214 1.86122 1.00835
H17 H 0.79405 1.99403 1.04428
C18 C 0.87555 1.81496 0.94004
H19 H 0.90616 1.91923 0.93347
C20 C 0.89823 1.61577 0.87916
C21 C 0.85591 1.47599 0.89621
H22 H 0.87100 1.33991 0.85669
C23 C 0.79270 1.51939 0.96726
C24 C 0.75076 1.36328 0.98835
H25 H 0.70541 1.23965 0.89824
H26 H 0.80525 1.31896 1.02550
C27 C 0.64043 1.57853 1.05698
H28 H 0.59819 1.49264 0.95803
H29 H 0.59805 1.61799 1.10908
C30 C 0.96702 1.95817 1.67385
H31 H 0.93126 2.04387 1.72928
H32 H 1.02398 2.04902 1.68988
H33 H 0.98934 1.86735 1.70110
C34 C 0.96900 1.56668 0.80203
H35 H 0.97216 1.42150 0.76029
H36 H 1.03481 1.66010 0.86808
H37 H 0.94461 1.58779 0.72926
O38 O 0.53865 2.04572 1.89837
O39 O 0.40599 1.83465 1.86132
O40 O 0.76625 1.70778 1.67257
O41 O 0.72743 1.36820 1.51958
O42 O 0.32401 1.07470 1.50915
O43 O 0.39256 0.95496 1.35697
N44 N 0.71001 1.53050 1.60261
N45 N 0.38736 1.09409 1.46786
C46 C 0.50655 1.67440 1.73520
C47 C 0.59554 1.69369 1.71751
C48 C 0.61547 1.51170 1.62005
C49 C 0.54965 1.31167 1.53684
C50 C 0.46151 1.30124 1.55669
C51 C 0.43872 1.47680 1.65484
C52 C 0.48355 1.86822 1.83907
H53 H 0.39461 1.96777 1.93633
H54 H 0.64309 1.82949 1.77145
H55 H 0.56513 1.18364 1.47033
H56 H 0.37701 1.46483 1.66637
