#------------------------------------------------------------------------------
#$Date: 2023-12-18 11:32:29 +0200 (Mon, 18 Dec 2023) $
#$Revision: 1994 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/48/20004841.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_20004841
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           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 102.838
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   6.048
_cell_length_b                   18.794
_cell_length_c                   19.286
_cell_volume                     2137.365
_cod_data_source_file            XXV-1_Hofmann.cif
_cod_data_source_block           73_E-871.941_____d_____1.44
_cod_original_cell_volume        2137.3655
_cod_original_sg_symbol_H-M      'P 21/c'
_tcod_database_code              20004841
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N 1.98180 0.26834 0.87747
N2 N 2.25936 0.35393 0.85404
C3 C 2.12056 0.41091 0.87072
C4 C 2.18000 0.48019 0.86032
H5 H 2.31157 0.48951 0.84158
C6 C 2.05300 0.53612 0.87644
H7 H 2.09298 0.58380 0.86637
C8 C 1.86754 0.52484 0.90643
C9 C 1.80870 0.45586 0.91527
H10 H 1.67618 0.44664 0.93353
C11 C 1.92977 0.39731 0.89944
C12 C 1.85915 0.32241 0.90908
H13 H 1.69983 0.31795 0.88862
H14 H 1.88201 0.31285 0.95906
C15 C 1.89143 0.26210 0.80176
C16 C 1.69635 0.22305 0.77788
H17 H 1.62469 0.20115 0.81212
C18 C 1.60920 0.21379 0.70724
H19 H 1.46964 0.18812 0.69138
C20 C 1.71956 0.24192 0.65627
C21 C 1.91280 0.28042 0.68145
H22 H 1.98985 0.30065 0.64767
C23 C 2.00357 0.29198 0.75277
C24 C 2.21269 0.33726 0.77809
H25 H 2.34072 0.31361 0.76673
H26 H 2.19142 0.38152 0.75254
C27 C 2.21999 0.28918 0.89143
H28 H 2.30575 0.25102 0.87724
H29 H 2.27406 0.29642 0.94160
C30 C 1.72992 0.58453 0.92727
H31 H 1.73546 0.58216 0.97734
H32 H 1.57541 0.58051 0.90129
H33 H 1.79123 0.62928 0.91638
C34 C 1.61961 0.23040 0.57728
H35 H 1.72089 0.24931 0.55002
H36 H 1.47586 0.25423 0.56409
H37 H 1.59898 0.18038 0.56804
O38 O 0.86370 0.87637 1.19761
O39 O 0.62932 0.90822 1.09566
O40 O 1.60690 0.98954 1.25890
O41 O 1.68383 1.07746 1.19717
O42 O 0.81681 1.10913 0.96383
O43 O 1.07790 1.18122 1.01645
N44 N 1.55700 1.03198 1.21010
N45 N 0.97782 1.12456 1.01154
C46 C 0.97111 0.97043 1.13150
C47 C 1.18496 0.97487 1.17618
C48 C 1.32976 1.02776 1.16391
C49 C 1.26934 1.07758 1.11014
C50 C 1.05377 1.07166 1.06790
C51 C 0.90400 1.01890 1.07658
C52 C 0.81262 0.91411 1.14396
H53 H 0.52971 0.86781 1.10388
H54 H 1.23380 0.94210 1.21485
H55 H 1.37393 1.11386 1.10099
H56 H 0.75552 1.01607 1.04647
