#------------------------------------------------------------------------------
#$Date: 2023-12-18 11:32:29 +0200 (Mon, 18 Dec 2023) $
#$Revision: 1994 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/48/20004804.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_20004804
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                133.54802
_cell_angle_beta                 92.44
_cell_angle_gamma                81.151
_cell_formula_units_Z            2
_cell_length_a                   8.944
_cell_length_b                   12.121
_cell_length_c                   13.911
_cell_volume                     1075.810
_cod_data_source_file            XXV-1_Hofmann.cif
_cod_data_source_block           36_E-878.405_____d_____1.43
_cod_original_cell_volume        1075.8108
_tcod_database_code              20004804
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 1.34021 0.81342 1.10545
N2 N 1.18788 0.65513 1.09458
C3 C 1.05580 0.72658 1.08089
C4 C 0.91562 0.69375 1.08228
H5 H 0.90772 0.62495 1.09347
C6 C 0.78696 0.75842 1.06791
H7 H 0.68995 0.73821 1.07397
C8 C 0.79477 0.85304 1.04586
C9 C 0.93415 0.88648 1.04700
H10 H 0.94166 0.95615 1.03677
C11 C 1.06770 0.82537 1.06205
C12 C 1.21828 0.86577 1.06424
H13 H 1.20695 0.97596 1.12349
H14 H 1.24849 0.82075 0.97667
C15 C 1.33174 0.91653 1.24867
C16 C 1.38839 1.05226 1.32282
H17 H 1.43162 1.07535 1.27758
C18 C 1.38738 1.15034 1.45724
H19 H 1.42335 1.24657 1.50795
C20 C 1.33279 1.11394 1.52450
C21 C 1.27728 0.97854 1.44850
H22 H 1.23821 0.95195 1.49232
C23 C 1.27398 0.87771 1.31212
C24 C 1.20604 0.73223 1.23276
H25 H 1.26792 0.66246 1.23543
H26 H 1.10706 0.75927 1.27475
C27 C 1.32492 0.65851 1.04369
H28 H 1.41211 0.61694 1.05907
H29 H 1.32339 0.59359 0.94933
C30 C 0.65778 0.92103 1.02463
H31 H 0.67103 0.88619 0.93874
H32 H 0.64522 1.03175 1.09250
H33 H 0.56912 0.88848 1.02919
C34 C 1.33382 1.22519 1.67532
H35 H 1.30118 1.17979 1.70453
H36 H 1.26605 1.32002 1.71682
H37 H 1.43491 1.24588 1.69950
O38 O 1.01833 1.48462 1.76357
O39 O 0.83530 1.55001 1.68848
O40 O 1.53461 1.53865 1.72204
O41 O 1.57651 1.65234 1.65998
O42 O 0.94244 1.81218 1.55849
O43 O 1.14578 1.91304 1.61896
N44 N 1.49237 1.60601 1.68693
N45 N 1.06745 1.82679 1.60007
C46 C 1.07869 1.59932 1.68946
C47 C 1.23236 1.57612 1.70202
C48 C 1.32978 1.63241 1.67609
C49 C 1.28064 1.71411 1.64128
C50 C 1.12662 1.73635 1.63224
C51 C 1.02454 1.67954 1.65379
C52 C 0.97202 1.54020 1.71736
H53 H 0.76719 1.50329 1.70304
H54 H 1.27181 1.52186 1.72764
H55 H 1.35039 1.75082 1.62068
H56 H 0.91831 1.69667 1.64677
