#------------------------------------------------------------------------------
#$Date: 2023-12-18 11:32:29 +0200 (Mon, 18 Dec 2023) $
#$Revision: 1994 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/47/20004795.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_20004795
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                 83.367
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   5.886
_cell_length_b                   19.747
_cell_length_c                   18.259
_cell_volume                     2108.053
_cod_data_source_file            XXV-1_Hofmann.cif
_cod_data_source_block           27_E-881.028_____d_____1.46
_cod_original_cell_volume        2108.0535
_cod_original_sg_symbol_H-M      'P 21/c'
_tcod_database_code              20004795
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 2.12987 0.93920 0.32622
N2 N 1.80719 0.98112 0.40969
C3 C 1.75155 0.91246 0.43159
C4 C 1.55349 0.90001 0.47752
H5 H 1.45459 0.93707 0.49375
C6 C 1.49583 0.83513 0.50034
H7 H 1.35311 0.82740 0.53017
C8 C 1.63918 0.78073 0.48060
C9 C 1.83282 0.79377 0.43408
H10 H 1.93062 0.75660 0.41749
C11 C 1.89871 0.85820 0.40887
C12 C 2.11080 0.87059 0.35729
H13 H 2.11607 0.83852 0.31759
H14 H 2.24120 0.86250 0.38317
C15 C 1.99449 0.94639 0.26547
C16 C 2.08049 0.92214 0.19703
H17 H 2.22792 0.90080 0.19141
C18 C 1.96279 0.92969 0.13780
H19 H 2.02194 0.91084 0.09091
C20 C 1.75258 0.96446 0.14402
C21 C 1.67127 0.98801 0.21255
H22 H 1.52729 1.01135 0.21827
C23 C 1.78431 0.98009 0.27415
C24 C 1.68365 1.00463 0.34944
H25 H 1.67803 1.05319 0.34914
H26 H 1.52938 0.98817 0.35870
C27 C 2.05146 0.98677 0.38488
H28 H 2.08370 1.03198 0.36738
H29 H 2.13559 0.97905 0.42610
C30 C 1.58653 0.70960 0.50667
H31 H 1.70523 0.69364 0.53421
H32 H 1.57691 0.68063 0.46491
H33 H 1.44302 0.70909 0.53767
C34 C 1.62427 0.97279 0.07667
H35 H 1.49187 1.00066 0.08913
H36 H 1.57734 0.92910 0.06080
H37 H 1.72303 0.99379 0.03769
O38 O 0.38096 0.20430 0.69598
O39 O 0.42524 0.19338 0.81534
O40 O 0.84765 0.37256 0.55276
O41 O 1.11889 0.42339 0.59978
O42 O 1.04909 0.30764 0.91328
O43 O 1.32413 0.34720 0.83708
N44 N 0.96270 0.38319 0.60298
N45 N 1.13083 0.32531 0.85201
C46 C 0.67421 0.26581 0.74317
C47 C 0.72673 0.30081 0.67747
C48 C 0.90882 0.34524 0.67169
C49 C 1.04463 0.35522 0.72781
C50 C 0.98786 0.31845 0.79156
C51 C 0.80462 0.27463 0.80110
C52 C 0.47963 0.21763 0.75040
H53 H 0.28718 0.16320 0.81936
H54 H 0.63942 0.29496 0.63653
H55 H 1.16995 0.38760 0.72382
H56 H 0.76918 0.24980 0.84593
