#------------------------------------------------------------------------------
#$Date: 2023-12-18 11:32:29 +0200 (Mon, 18 Dec 2023) $
#$Revision: 1994 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/47/20004775.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_20004775
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                68.056
_cell_angle_beta                 81.361
_cell_angle_gamma                108.83501
_cell_formula_units_Z            2
_cell_length_a                   15.004
_cell_length_b                   11.956
_cell_length_c                   7.1300006
_cell_volume                     1068.062
_cod_data_source_file            XXV-1_Hofmann.cif
_cod_data_source_block           7_E-888.575_____d_____1.44
_cod_original_cell_volume        1068.0619
_tcod_database_code              20004775
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 1.30332 1.33968 1.72393
N2 N 1.28409 1.42521 1.37098
C3 C 1.22405 1.48404 1.43908
C4 C 1.17810 1.54279 1.30453
H5 H 1.18600 1.54272 1.16839
C6 C 1.12104 1.60143 1.36302
H7 H 1.08690 1.63752 1.26991
C8 C 1.11136 1.60845 1.55449
C9 C 1.15600 1.54781 1.68748
H10 H 1.14742 1.54715 1.82412
C11 C 1.21389 1.48628 1.63731
C12 C 1.26085 1.41956 1.78771
H13 H 1.21211 1.36369 1.92523
H14 H 1.31261 1.48598 1.80083
C15 C 1.22767 1.21175 1.77672
C16 C 1.19367 1.11324 1.98289
H17 H 1.22079 1.13212 2.08670
C18 C 1.12499 0.99023 2.03848
H19 H 1.09996 0.92368 2.18403
C20 C 1.08873 0.95842 1.88562
C21 C 1.12374 1.05802 1.68228
H22 H 1.09942 1.03898 1.57573
C23 C 1.19208 1.18470 1.62123
C24 C 1.22578 1.29312 1.39629
H25 H 1.26303 1.27204 1.30325
H26 H 1.16813 1.29510 1.35444
C27 C 1.35259 1.41257 1.49500
H28 H 1.38879 1.36782 1.45442
H29 H 1.39912 1.49947 1.46176
C30 C 1.05287 1.67601 1.62045
H31 H 1.09550 1.74696 1.64106
H32 H 1.00052 1.61324 1.75067
H33 H 1.02505 1.71111 1.51120
C34 C 1.01222 0.81942 1.95129
H35 H 0.99949 0.81192 1.82759
H36 H 0.95186 0.80298 2.04689
H37 H 1.03715 0.75587 2.02092
O38 O 1.58911 2.42999 1.01034
O39 O 1.43138 2.34027 1.02181
O40 O 1.74271 2.13123 1.31235
O41 O 1.66711 1.92303 1.41037
O42 O 1.27163 1.87195 1.23471
O43 O 1.36261 1.76393 1.24119
N44 N 1.67234 2.03490 1.33587
N45 N 1.34910 1.86003 1.23604
C46 C 1.51099 2.19936 1.13390
C47 C 1.59138 2.18114 1.19207
C48 C 1.58849 2.05519 1.27080
C49 C 1.51012 1.94691 1.28955
C50 C 1.43273 1.97047 1.22642
C51 C 1.43049 2.09345 1.15155
C52 C 1.51280 2.33407 1.04819
H53 H 1.43338 2.43168 0.97226
H54 H 1.64814 2.25352 1.17942
H55 H 1.50781 1.85801 1.34902
H56 H 1.37580 2.10690 1.10897
