#------------------------------------------------------------------------------
#$Date: 2023-12-18 11:32:29 +0200 (Mon, 18 Dec 2023) $
#$Revision: 1994 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/48/20004856.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_20004856
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                72.901
_cell_angle_beta                 56.174995
_cell_angle_gamma                67.679
_cell_formula_units_Z            2
_cell_length_a                   9.884
_cell_length_b                   9.433
_cell_length_c                   15.235
_cell_volume                     1085.281
_cod_data_source_file            XXV-1_Hofmann.cif
_cod_data_source_block           88_E-870.684_____d_____1.42
_cod_original_cell_volume        1085.2809
_tcod_database_code              20004856
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 1.13442 0.54638 1.24470
N2 N 0.84124 0.69127 1.29817
C3 C 0.83917 0.59963 1.23837
C4 C 0.69966 0.63744 1.22770
H5 H 0.60664 0.72485 1.25938
C6 C 0.69218 0.55148 1.17216
H7 H 0.59643 0.58325 1.16256
C8 C 0.82088 0.42062 1.12919
C9 C 0.95944 0.38627 1.13894
H10 H 1.05281 0.29951 1.10655
C11 C 0.97435 0.46965 1.19348
C12 C 1.12873 0.42977 1.20165
H13 H 1.22680 0.41369 1.13225
H14 H 1.13467 0.33445 1.24646
C15 C 1.18912 0.67182 1.16426
C16 C 1.35954 0.65264 1.09229
H17 H 1.43778 0.55619 1.09706
C18 C 1.41738 0.76894 1.01747
H19 H 1.53603 0.75244 0.96597
C20 C 1.30542 0.91427 1.01332
C21 C 1.13703 0.93012 1.08569
H22 H 1.05817 1.02777 1.08377
C23 C 1.07369 0.81354 1.16143
C24 C 0.88588 0.83440 1.23715
H25 H 0.84497 0.90794 1.28445
H26 H 0.82959 0.87609 1.19644
C27 C 0.96494 0.60400 1.33230
H28 H 0.97023 0.66900 1.36776
H29 H 0.92746 0.51844 1.38237
C30 C 0.81449 0.32049 1.07157
H31 H 0.81985 0.21790 1.10757
H32 H 0.90853 0.31770 1.00010
H33 H 0.71051 0.36216 1.07019
C34 C 1.37330 1.04350 0.92918
H35 H 1.28284 1.13662 0.94081
H36 H 1.42067 1.01549 0.85990
H37 H 1.45925 1.05956 0.93385
O38 O 1.68249 1.37587 1.37073
O39 O 1.45181 1.33246 1.52248
O40 O 2.21723 0.97917 1.28216
O41 O 2.22139 0.75833 1.37505
O42 O 1.47594 0.82849 1.72096
O43 O 1.68697 0.63750 1.64336
N44 N 2.14772 0.88777 1.35510
N45 N 1.61759 0.77481 1.65020
C46 C 1.70343 1.13293 1.47030
C47 C 1.87762 1.08593 1.40428
C48 C 1.96358 0.93724 1.42333
C49 C 1.88342 0.83187 1.50367
C50 C 1.70993 0.88329 1.56603
C51 C 1.61799 1.03153 1.55235
C52 C 1.60860 1.29214 1.45092
H53 H 1.39252 1.44266 1.50969
H54 H 1.93881 1.15420 1.34652
H55 H 1.94531 0.72820 1.51786
H56 H 1.49773 1.06405 1.59683
