#------------------------------------------------------------------------------
#$Date: 2023-12-18 11:32:29 +0200 (Mon, 18 Dec 2023) $
#$Revision: 1994 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/48/20004821.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_20004821
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                116.584
_cell_angle_beta                 112.022
_cell_angle_gamma                66.76199
_cell_formula_units_Z            2
_cell_length_a                   10.642
_cell_length_b                   11.410001
_cell_length_c                   11.065
_cell_volume                     1071.390
_cod_data_source_file            XXV-1_Hofmann.cif
_cod_data_source_block           53_E-875.272_____d_____1.43
_cod_original_cell_volume        1071.3895
_tcod_database_code              20004821
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 0.69117 0.83371 1.70234
N2 N 0.92261 0.68780 1.66303
C3 C 0.88259 0.57198 1.64187
C4 C 0.98211 0.44760 1.62616
H5 H 1.07676 0.44009 1.63070
C6 C 0.94743 0.33418 1.60413
H7 H 1.01964 0.24979 1.59846
C8 C 0.81046 0.33983 1.59102
C9 C 0.71368 0.46429 1.60919
H10 H 0.61937 0.47179 1.60562
C11 C 0.74306 0.58241 1.63268
C12 C 0.63486 0.71742 1.65361
H13 H 0.58743 0.73163 1.71972
H14 H 0.56611 0.71497 1.56695
C15 C 0.75258 0.87529 1.85069
C16 C 0.66497 0.95506 1.94052
H17 H 0.56519 0.98068 1.90239
C18 C 0.71812 1.00024 2.08057
H19 H 0.65557 1.05256 2.14200
C20 C 0.86462 0.97053 2.13809
C21 C 0.94910 0.89121 2.04658
H22 H 1.04931 0.86862 2.08346
C23 C 0.89854 0.84150 1.90393
C24 C 0.99570 0.74971 1.80703
H25 H 1.05086 0.80077 1.81028
H26 H 1.05913 0.67711 1.84036
C27 C 0.79754 0.79284 1.62737
H28 H 0.82535 0.87152 1.64803
H29 H 0.75677 0.75938 1.52914
C30 C 0.76731 0.21723 1.56166
H31 H 0.69648 0.20101 1.47575
H32 H 0.73030 0.23299 1.63616
H33 H 0.84801 0.13899 1.55437
C34 C 0.92196 1.02319 2.29555
H35 H 1.02286 1.00075 2.31719
H36 H 0.89476 0.98169 2.33716
H37 H 0.88418 1.12028 2.33139
O38 O 0.54435 0.95480 1.32459
O39 O 0.49222 0.84738 1.41841
O40 O 0.81682 0.67764 0.97287
O41 O 0.85793 0.45989 0.89130
O42 O 0.58343 0.35800 1.22062
O43 O 0.62449 0.25375 1.01616
N44 N 0.80698 0.57213 0.96682
N45 N 0.61454 0.35269 1.12273
C46 C 0.60246 0.71517 1.23341
C47 C 0.67417 0.70755 1.14691
C48 C 0.72913 0.58111 1.05666
C49 C 0.71302 0.46203 1.04621
C50 C 0.63897 0.47515 1.13271
C51 C 0.58474 0.59830 1.22724
C52 C 0.54214 0.85018 1.33081
H53 H 0.45755 0.93968 1.48679
H54 H 0.68654 0.78753 1.14894
H55 H 0.75441 0.37303 0.98424
H56 H 0.53386 0.60436 1.28599
