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#$Date: 2023-12-15 10:39:49 +0200 (Fri, 15 Dec 2023) $
#$Revision: 1983 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/42/20004280.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_20004280
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           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 7.44192
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   26.3231
_cell_length_b                   7.82452
_cell_length_c                   39.9797
_cell_volume                     1066.534
_cod_data_source_file            XXV-1_Facelli.cif
_cod_data_source_block           Crystal_099_099
_tcod_database_code              20004280
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y+1/2,-z
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C C1 -0.357268 0.311873 0.577037
H H1 -0.255027 0.182371 0.504436
H H2 -0.612804 0.341743 0.728329
C C2 0.292104 0.411244 0.166839
C C3 0.651908 0.481213 -0.0774617
C C4 0.258706 0.31669 0.218353
C C5 0.984196 0.449277 -0.275382
H H3 0.666605 0.555847 -0.110023
C C6 0.597895 0.285893 0.0156038
C C7 0.963783 0.347525 -0.233234
H H4 0.573598 0.211698 0.0545367
C C8 -0.566294 0.491988 0.757617
C C9 -0.776367 0.5193 0.924378
C C10 -0.469461 0.63169 0.67397
C C11 -0.900994 0.682054 1.01433
H H5 -0.844041 0.409718 0.984415
C C12 -0.602685 0.794312 0.769829
C C13 -0.820798 0.822434 0.941172
H H6 -0.528091 0.902273 0.705039
C C14 -0.21181 0.609491 0.47539
H H7 0.0283317 0.702713 0.319111
C C15 -0.136074 0.24944 0.487496
H H8 -0.184008 0.279943 0.545274
N N1 -0.0405141 0.435323 0.36193
N N2 -0.457674 0.322466 0.677557
H H9 -0.376984 0.630565 0.559901
H H10 -0.142847 0.10907 0.48966
H H11 -1.06371 0.701387 1.1437
H H12 1.26551 0.501779 -0.466982
C C16 1.32539 0.304025 -0.449759
H H13 1.47791 0.194485 -0.560591
H H14 1.5332 0.410969 -0.58484
H H15 1.24846 0.26799 -0.373833
C C17 -0.964969 0.997844 1.04407
H H16 -1.26855 0.991297 1.25135
H H17 -0.78806 1.05425 0.94879
H H18 -0.944698 1.08516 1.00939
C C1 0.642101 0.592535 0.0698083
C C2 0.982079 0.605884 -0.171
C C3 0.991316 0.688492 -0.207838
C C4 0.645046 0.757876 0.00548714
C C5 0.298161 0.747243 0.250333
C C6 0.305132 0.667009 0.276858
H H1 0.640182 0.526445 0.0948982
H H2 1.26318 0.698027 -0.399259
H H3 0.0282649 0.801253 0.416624
N N1 1.34396 0.53246 -0.393453
N N2 -0.0504125 0.665215 0.529732
O O1 1.65753 0.564273 -0.612648
O O2 1.31591 0.444681 -0.349404
O O3 -0.0259873 0.600337 0.542152
O O4 -0.352208 0.730226 0.715183
C C7 0.634596 0.84254 -0.0213874
O O5 0.983696 0.861943 -0.262922
H H4 0.966104 0.90141 -0.277598
O O6 0.321828 0.886708 0.170075
loop_
_atom_type_description
_atom_type_number_in_cell
_atom_type_symbol
hydrogen 44 H
carbon 48 C
oxygen 12 O
nitrogen 8 N
