#------------------------------------------------------------------------------
#$Date: 2023-12-18 11:32:29 +0200 (Mon, 18 Dec 2023) $
#$Revision: 1994 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/48/20004867.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_20004867
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                 125.01299
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   10.532
_cell_length_b                   11.927
_cell_length_c                   20.918
_cell_volume                     2152.077
_cod_data_source_file            XXV-1_Hofmann.cif
_cod_data_source_block           99_E-869.603_____d_____1.43
_cod_original_cell_volume        2152.0764
_cod_original_sg_symbol_H-M      'P 21/c'
_tcod_database_code              20004867
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 0.45060 0.89175 0.61546
N2 N 0.57669 0.79268 0.56415
C3 C 0.65354 0.72165 0.63216
C4 C 0.76361 0.64662 0.64288
H5 H 0.78847 0.64336 0.60534
C6 C 0.83828 0.57640 0.70670
H7 H 0.91841 0.52769 0.71439
C8 C 0.80071 0.57534 0.76035
C9 C 0.69330 0.65151 0.74960
H10 H 0.66941 0.65519 0.78747
C11 C 0.61507 0.72497 0.68653
C12 C 0.49925 0.80818 0.67698
H13 H 0.54257 0.84643 0.72573
H14 H 0.40889 0.76848 0.66521
C15 C 0.56383 0.98048 0.64214
C16 C 0.56562 1.06512 0.68754
H17 H 0.49197 1.06289 0.70061
C18 C 0.66654 1.15213 0.71187
H19 H 0.66936 1.20885 0.74530
C20 C 0.76913 1.16033 0.68935
C21 C 0.76487 1.07521 0.64428
H22 H 0.83471 1.07849 0.62879
C23 C 0.66588 0.98457 0.61978
C24 C 0.66943 0.89016 0.57256
H25 H 0.63528 0.91820 0.52208
H26 H 0.77490 0.86557 0.59834
C27 C 0.43115 0.83441 0.54876
H28 H 0.38502 0.88550 0.50552
H29 H 0.36143 0.77249 0.53424
C30 C 0.87531 0.49702 0.82910
H31 H 0.79759 0.45032 0.82587
H32 H 0.92677 0.53976 0.87656
H33 H 0.94967 0.45074 0.82880
C34 C 0.88059 1.25918 0.71685
H35 H 0.93589 1.25562 0.69306
H36 H 0.95303 1.25624 0.77262
H37 H 0.82294 1.32791 0.70222
O38 O 0.85222 0.90531 0.46228
O39 O 1.10119 0.85382 0.53787
O40 O 0.46054 0.61633 0.38189
O41 O 0.52754 0.45132 0.43159
O42 O 1.23661 0.48221 0.64918
O43 O 1.06359 0.38495 0.64874
N44 N 0.55744 0.54704 0.42539
N45 N 1.10336 0.46274 0.62624
C46 C 0.91279 0.72009 0.50953
C47 C 0.75779 0.68877 0.46508
C48 C 0.72050 0.58121 0.47308
C49 C 0.83031 0.50412 0.52476
C50 C 0.98247 0.53981 0.56854
C51 C 1.02688 0.64525 0.56164
C52 C 0.95524 0.83546 0.50199
H53 H 1.12632 0.93103 0.52911
H54 H 0.67703 0.73975 0.42912
H55 H 0.80337 0.42779 0.52896
H56 H 1.13331 0.66772 0.59274
