#------------------------------------------------------------------------------
#$Date: 2023-12-18 11:32:29 +0200 (Mon, 18 Dec 2023) $
#$Revision: 1994 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/48/20004838.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_20004838
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                122.789
_cell_angle_beta                 103.945
_cell_angle_gamma                36.391
_cell_formula_units_Z            2
_cell_length_a                   11.083
_cell_length_b                   19.666
_cell_length_c                   10.752
_cell_volume                     1075.863
_cod_data_source_file            XXV-1_Hofmann.cif
_cod_data_source_block           70_E-872.558_____d_____1.43
_cod_original_cell_volume        1075.8633
_tcod_database_code              20004838
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 0.27405 0.95512 1.00630
N2 N 0.63848 0.80956 0.89486
C3 C 0.71410 0.68671 0.77887
C4 C 0.93469 0.55383 0.67944
H5 H 1.03500 0.54473 0.68970
C6 C 1.01277 0.43414 0.56578
H7 H 1.16821 0.34195 0.50184
C8 C 0.87137 0.44413 0.54281
C9 C 0.65394 0.57613 0.64411
H10 H 0.55420 0.58481 0.63445
C11 C 0.56625 0.70045 0.76179
C12 C 0.32759 0.84306 0.87189
H13 H 0.28346 0.83079 0.91430
H14 H 0.24226 0.87567 0.81055
C15 C 0.32718 0.94086 1.13460
C16 C 0.18246 0.99233 1.23998
H17 H 0.05019 1.03594 1.22528
C18 C 0.22184 0.98552 1.36541
H19 H 0.12263 1.01814 1.43520
C20 C 0.40827 0.92978 1.39456
C21 C 0.54908 0.87949 1.28814
H22 H 0.67833 0.83983 1.30476
C23 C 0.51623 0.88230 1.15780
C24 C 0.68083 0.82032 1.03964
H25 H 0.68224 0.87754 1.09291
H26 H 0.82528 0.72501 1.00646
C27 C 0.40044 0.94173 0.94504
H28 H 0.35122 1.02256 1.02749
H29 H 0.37126 0.94446 0.85506
C30 C 0.94892 0.31701 0.41598
H31 H 0.87597 0.33367 0.34310
H32 H 0.91534 0.30311 0.46600
H33 H 1.10581 0.23259 0.35759
C34 C 0.44829 0.92420 1.53679
H35 H 0.57428 0.89111 1.54502
H36 H 0.47513 0.85939 1.52118
H37 H 0.32048 1.01860 1.63368
O38 O 0.91835 0.40847 0.78621
O39 O 0.77936 0.59065 1.03115
O40 O 0.94391 0.13855 0.74926
O41 O 0.78347 0.21305 0.96037
O42 O 0.41281 0.75238 1.49515
O43 O 0.31592 0.68417 1.45823
N44 N 0.83509 0.22394 0.89284
N45 N 0.42171 0.67429 1.41099
C46 C 0.75913 0.47548 1.01070
C47 C 0.82551 0.35946 0.91705
C48 C 0.76243 0.34740 0.99044
C49 C 0.63163 0.44757 1.15235
C50 C 0.56689 0.56215 1.23976
C51 C 0.62934 0.57789 1.17374
C52 C 0.82454 0.49067 0.93399
H53 H 0.83368 0.59461 0.97664
H54 H 0.91403 0.28803 0.80366
H55 H 0.59143 0.43682 1.20377
H56 H 0.58203 0.65846 1.23728
