#------------------------------------------------------------------------------
#$Date: 2023-12-18 11:32:29 +0200 (Mon, 18 Dec 2023) $
#$Revision: 1994 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/47/20004772.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_20004772
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                41.598995
_cell_angle_beta                 112.787
_cell_angle_gamma                125.824
_cell_formula_units_Z            2
_cell_length_a                   10.442
_cell_length_b                   18.355
_cell_length_c                   10.383
_cell_volume                     1066.560
_cod_data_source_file            XXV-1_Hofmann.cif
_cod_data_source_block           4_E-890.319_____d_____1.44
_cod_original_cell_volume        1066.56
_tcod_database_code              20004772
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 1.20496 0.95772 0.81797
N2 N 1.13312 0.80296 1.16611
C3 C 1.24323 0.76623 1.20544
C4 C 1.24867 0.66441 1.39421
H5 H 1.17828 0.61882 1.49639
C6 C 1.35365 0.62733 1.43787
H7 H 1.35136 0.55351 1.56921
C8 C 1.46174 0.69404 1.29551
C9 C 1.45298 0.79341 1.10874
H10 H 1.52265 0.83831 1.00660
C11 C 1.34857 0.83448 1.05604
C12 C 1.34096 0.94290 0.84968
H13 H 1.33751 0.93319 0.76925
H14 H 1.43640 1.01841 0.80801
C15 C 1.06244 0.87253 0.80658
C16 C 1.03936 0.90279 0.63438
H17 H 1.11880 0.97952 0.52633
C18 C 0.90497 0.82767 0.61479
H19 H 0.89255 0.84818 0.49571
C20 C 0.78288 0.71858 0.76788
C21 C 0.80889 0.69082 0.93708
H22 H 0.72791 0.61631 1.04405
C23 C 0.94523 0.76378 0.96313
C24 C 0.97153 0.72684 1.15533
H25 H 0.89705 0.73106 1.17918
H26 H 0.95041 0.64134 1.25709
C27 C 1.18329 0.93327 0.97997
H28 H 1.10503 0.95443 0.95182
H29 H 1.28129 0.98639 0.99118
C30 C 1.58221 0.65940 1.33861
H31 H 1.68713 0.72761 1.30334
H32 H 1.56583 0.64157 1.26530
H33 H 1.57048 0.58647 1.47541
C34 C 0.63253 0.63617 0.74214
H35 H 0.55816 0.57003 0.85477
H36 H 0.65850 0.60065 0.72659
H37 H 0.58643 0.68604 0.62870
O38 O 0.95945 0.87915 0.26289
O39 O 1.21859 1.01575 0.19397
O40 O 0.79854 0.43396 0.81073
O41 O 0.96929 0.37440 1.00201
O42 O 1.58918 0.87048 0.64125
O43 O 1.49835 0.68640 0.93236
N44 N 0.93237 0.45500 0.86232
N45 N 1.48203 0.76601 0.76210
C46 C 1.13782 0.80309 0.47546
C47 C 1.01871 0.67927 0.58475
C48 C 1.05688 0.58585 0.74827
C49 C 1.20762 0.61015 0.81071
C50 C 1.32126 0.73467 0.69903
C51 C 1.29092 0.83178 0.53177
C52 C 1.09911 0.90490 0.29955
H53 H 1.18968 1.08212 0.07174
H54 H 0.91168 0.65760 0.54884
H55 H 1.23425 0.54375 0.92402
H56 H 1.37207 0.91730 0.45711
