#------------------------------------------------------------------------------
#$Date: 2023-12-18 11:32:29 +0200 (Mon, 18 Dec 2023) $
#$Revision: 1994 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/48/20004812.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_20004812
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                67.958
_cell_angle_beta                 113.088
_cell_angle_gamma                163.796
_cell_formula_units_Z            2
_cell_length_a                   29.098
_cell_length_b                   12.452999
_cell_length_c                   11.529001
_cell_volume                     1072.409
_cod_data_source_file            XXV-1_Hofmann.cif
_cod_data_source_block           44_E-877.125_____d_____1.43
_cod_original_cell_volume        1072.4087
_tcod_database_code              20004812
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 0.97078 2.29076 1.02913
N2 N 0.67436 1.59315 1.01250
C3 C 0.69319 1.56226 1.14448
C4 C 0.55967 1.20287 1.19597
H5 H 0.45665 0.97881 1.14313
C6 C 0.57231 1.16151 1.32210
H7 H 0.47954 0.90934 1.35486
C8 C 0.71687 1.47737 1.40244
C9 C 0.84885 1.83174 1.34952
H10 H 0.95208 2.05552 1.40231
C11 C 0.84348 1.89069 1.22257
C12 C 0.99096 2.28316 1.16744
H13 H 1.08504 2.44019 1.19536
H14 H 1.01453 2.39603 1.19947
C15 C 0.99691 2.26417 0.97493
C16 C 1.15710 2.59004 0.97039
H17 H 1.24750 2.82661 1.00378
C18 C 1.18778 2.58189 0.91670
H19 H 1.29999 2.80867 0.91741
C20 C 1.05683 2.24299 0.86044
C21 C 0.89915 1.92396 0.86627
H22 H 0.80785 1.68872 0.82954
C23 C 0.86354 1.92040 0.92217
C24 C 0.68716 1.55715 0.93080
H25 H 0.63360 1.48087 0.84755
H26 H 0.62898 1.35649 0.96448
C27 C 0.80304 1.96686 0.98721
H28 H 0.79336 1.98958 0.89819
H29 H 0.78521 1.97895 1.02879
C30 C 0.73347 1.44298 1.54149
H31 H 0.75830 1.54763 1.58805
H32 H 0.82125 1.58165 1.56265
H33 H 0.63097 1.17632 1.56269
C34 C 1.09421 2.24124 0.79986
H35 H 0.99295 1.99683 0.76001
H36 H 1.14493 2.28480 0.86355
H37 H 1.16844 2.44135 0.73798
O38 O 0.46801 1.43558 1.12022
O39 O 0.54490 1.41959 1.19940
O40 O 0.57220 1.88577 1.39448
O41 O 0.71854 2.13556 1.57502
O42 O 0.88093 2.00903 1.60349
O43 O 1.00307 2.39899 1.68147
N44 N 0.65422 1.98901 1.47595
N45 N 0.89962 2.14620 1.60837
C46 C 0.61871 1.69436 1.32268
C47 C 0.59955 1.75356 1.34278
C48 C 0.67628 1.93164 1.45319
C49 C 0.77464 2.06196 1.54329
C50 C 0.79208 2.00211 1.51804
C51 C 0.71514 1.81761 1.41090
C52 C 0.53773 1.50470 1.20439
H53 H 0.48319 1.27713 1.12069
H54 H 0.53427 1.67282 1.28229
H55 H 0.82568 2.18056 1.62195
H56 H 0.72941 1.77990 1.39587
