#------------------------------------------------------------------------------
#$Date: 2023-12-18 11:32:29 +0200 (Mon, 18 Dec 2023) $
#$Revision: 1994 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/48/20004852.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_20004852
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                 150.238
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   18.666
_cell_length_b                   20.18
_cell_length_c                   11.689
_cell_volume                     2185.647
_cod_data_source_file            XXV-1_Hofmann.cif
_cod_data_source_block           84_E-870.864_____d_____1.41
_cod_original_cell_volume        2185.6472
_cod_original_sg_symbol_H-M      'P 21/c'
_tcod_database_code              20004852
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 1.00877 0.30372 0.95711
N2 N 0.84019 0.26634 0.87006
C3 C 0.84041 0.33203 0.91861
C4 C 0.76889 0.34314 0.92096
H5 H 0.72109 0.30696 0.89226
C6 C 0.76528 0.40544 0.96405
H7 H 0.71923 0.41149 0.97296
C8 C 0.82780 0.45946 0.99649
C9 C 0.90029 0.44739 0.99748
H10 H 0.94890 0.48352 1.02786
C11 C 0.90835 0.38541 0.95661
C12 C 0.99001 0.37380 0.96141
H13 H 1.08344 0.39401 1.09773
H14 H 0.94005 0.39541 0.83063
C15 C 1.12558 0.27404 1.18304
C16 C 1.26559 0.28472 1.34166
H17 H 1.28219 0.31184 1.29856
C18 C 1.37856 0.25613 1.55347
H19 H 1.47575 0.26553 1.66447
C20 C 1.35576 0.21300 1.61481
C21 C 1.21578 0.20326 1.45413
H22 H 1.19768 0.17452 1.49285
C23 C 1.09873 0.23250 1.23907
C24 C 0.94620 0.22237 1.07026
H25 H 0.91917 0.17700 1.02090
H26 H 0.94465 0.23076 1.14903
C27 C 0.87361 0.26948 0.79436
H28 H 0.87950 0.22521 0.77290
H29 H 0.79631 0.29179 0.64844
C30 C 0.82140 0.52864 1.03517
H31 H 0.77330 0.55725 0.91511
H32 H 0.91759 0.54460 1.18169
H33 H 0.76902 0.52824 1.03351
C34 C 1.48412 0.18105 1.85288
H35 H 1.45016 0.15046 1.86260
H36 H 1.54126 0.21481 1.96825
H37 H 1.54180 0.15784 1.87765
O38 O 0.10901 0.42565 1.60552
O39 O 0.15071 0.35192 1.52453
O40 O 0.35438 0.63892 1.92252
O41 O 0.47303 0.66527 1.93592
O42 O 0.41261 0.41847 1.54971
O43 O 0.44036 0.52282 1.55546
N44 N 0.39911 0.62741 1.88846
N45 N 0.41164 0.47628 1.57798
C46 C 0.24864 0.45827 1.64055
C47 C 0.28169 0.51895 1.73581
C48 C 0.36178 0.56376 1.78429
C49 C 0.40762 0.55155 1.73709
C50 C 0.37006 0.49100 1.63897
C51 C 0.29333 0.44371 1.59202
C52 C 0.16220 0.40950 1.58639
H53 H 0.09692 0.31911 1.49838
H54 H 0.25069 0.53012 1.76896
H55 H 0.46639 0.58289 1.77586
H56 H 0.26884 0.40212 1.52398
