#------------------------------------------------------------------------------
#$Date: 2023-12-18 11:32:29 +0200 (Mon, 18 Dec 2023) $
#$Revision: 1994 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/47/20004783.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_20004783
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                108.39001
_cell_angle_beta                 63.129997
_cell_angle_gamma                84.918
_cell_formula_units_Z            2
_cell_length_a                   10.547
_cell_length_b                   11.437001
_cell_length_c                   11.024
_cell_volume                     1082.843
_cod_data_source_file            XXV-1_Hofmann.cif
_cod_data_source_block           15_E-885.236_____d_____1.42
_cod_original_cell_volume        1082.8435
_tcod_database_code              20004783
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 0.56984 1.14817 1.28538
N2 N 0.71321 1.02275 1.34656
C3 C 0.63871 1.11986 1.49548
C4 C 0.68420 1.11040 1.59193
H5 H 0.76548 1.04004 1.55831
C6 C 0.61458 1.20058 1.73570
H7 H 0.65155 1.19450 1.79922
C8 C 0.49282 1.30047 1.79009
C9 C 0.45073 1.30968 1.69239
H10 H 0.37014 1.38059 1.72590
C11 C 0.51767 1.22190 1.54569
C12 C 0.46975 1.23565 1.44120
H13 H 0.46021 1.32223 1.44846
H14 H 0.37398 1.22076 1.47181
C15 C 0.69546 1.19459 1.21561
C16 C 0.67892 1.28909 1.16706
H17 H 0.58418 1.32217 1.18125
C18 C 0.79497 1.33278 1.09660
H19 H 0.78078 1.40120 1.06712
C20 C 0.93684 1.27996 1.06684
C21 C 0.95012 1.18632 1.11621
H22 H 1.04552 1.14968 1.09835
C23 C 0.83400 1.14141 1.19057
C24 C 0.85257 1.04128 1.24829
H25 H 0.91517 0.96173 1.16566
H26 H 0.90136 1.06774 1.30362
C27 C 0.61920 1.02323 1.28179
H28 H 0.67295 0.96213 1.18056
H29 H 0.53432 0.99677 1.33478
C30 C 0.41039 1.39795 1.94784
H31 H 0.30943 1.39517 1.99507
H32 H 0.41373 1.48189 1.94896
H33 H 0.45566 1.37900 2.00050
C34 C 1.06574 1.32980 0.98659
H35 H 1.15546 1.27939 0.96773
H36 H 1.04840 1.41762 1.04734
H37 H 1.07434 1.32389 0.89425
O38 O 0.62504 1.85976 1.97038
O39 O 0.71206 1.99985 1.87385
O40 O 0.70306 1.43063 1.62885
O41 O 0.84344 1.37227 1.39401
O42 O 1.03273 1.85490 1.34467
O43 O 1.13152 1.65215 1.21377
N44 N 0.78470 1.45028 1.52081
N45 N 1.04054 1.74338 1.32683
C46 C 0.76983 1.78778 1.71076
C47 C 0.74393 1.66798 1.68849
C48 C 0.81354 1.57616 1.54530
C49 C 0.91068 1.59721 1.42339
C50 C 0.93466 1.71709 1.45150
C51 C 0.86548 1.81345 1.59168
C52 C 0.69649 1.88766 1.86389
H53 H 0.65623 2.06668 1.97819
H54 H 0.67891 1.64812 1.76974
H55 H 0.95709 1.53279 1.32255
H56 H 0.88418 1.89572 1.60789
