#------------------------------------------------------------------------------
#$Date: 2023-12-18 11:32:29 +0200 (Mon, 18 Dec 2023) $
#$Revision: 1994 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/48/20004866.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_20004866
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           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 59.930996
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   19.019
_cell_length_b                   11.212
_cell_length_c                   23.34
_cell_volume                     4307.248
_cod_data_source_file            XXV-1_Hofmann.cif
_cod_data_source_block           98_E-869.660_____d_____1.43
_cod_original_cell_volume        4307.2476
_cod_original_sg_symbol_H-M      'C 2/c'
_tcod_database_code              20004866
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,1/2-z
3 -x,-y,-z
4 x,-y,1/2+z
5 1/2+x,1/2+y,z
6 1/2-x,1/2+y,1/2-z
7 1/2-x,1/2-y,-z
8 1/2+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 0.44114 0.42901 1.72800
N2 N 0.39669 0.58412 1.67994
C3 C 0.31553 0.53627 1.71532
C4 C 0.25699 0.58255 1.70338
H5 H 0.27121 0.64516 1.67135
C6 C 0.17849 0.54007 1.73680
H7 H 0.13950 0.57070 1.72596
C8 C 0.15488 0.45329 1.78543
C9 C 0.21392 0.40697 1.79585
H10 H 0.19972 0.34380 1.82754
C11 C 0.29428 0.44586 1.76321
C12 C 0.35761 0.39225 1.77533
H13 H 0.35408 0.30694 1.77407
H14 H 0.34599 0.41406 1.81899
C15 C 0.47349 0.36257 1.66686
C16 C 0.50262 0.24887 1.66416
H17 H 0.50044 0.21635 1.70305
C18 C 0.53597 0.18450 1.60722
H19 H 0.55392 0.10413 1.60659
C20 C 0.54414 0.23346 1.54862
C21 C 0.51475 0.34644 1.55270
H22 H 0.51900 0.38127 1.51352
C23 C 0.47915 0.41343 1.61003
C24 C 0.44460 0.53622 1.61288
H25 H 0.48827 0.58965 1.58597
H26 H 0.40960 0.53154 1.59429
C27 C 0.44000 0.55618 1.71522
H28 H 0.49498 0.58388 1.68953
H29 H 0.41477 0.59822 1.75661
C30 C 0.06912 0.40789 1.82474
H31 H 0.04825 0.42322 1.87095
H32 H 0.06832 0.32362 1.81779
H33 H 0.03586 0.44800 1.81050
C34 C 0.58234 0.15992 1.48514
H35 H 0.58751 0.20806 1.44923
H36 H 0.54844 0.09227 1.49082
H37 H 0.63507 0.13306 1.47549
O38 O 0.61209 0.07837 1.12078
O39 O 0.61190 0.24884 1.17049
O40 O 0.65118 0.10195 0.89809
O41 O 0.68425 0.26818 0.84532
O42 O 0.69150 0.61544 1.04533
O43 O 0.75411 0.60515 0.93880
N44 N 0.66763 0.20789 0.89352
N45 N 0.71255 0.56237 0.99375
C46 C 0.64395 0.25695 1.05974
C47 C 0.64566 0.20046 1.00613
C48 C 0.66706 0.26645 0.94984
C49 C 0.68876 0.38560 0.94389
C50 C 0.68742 0.43721 0.99810
C51 C 0.66464 0.37651 1.05616
C52 C 0.62139 0.18748 1.12062
H53 H 0.59333 0.20040 1.21178
H54 H 0.63213 0.11746 1.00752
H55 H 0.70226 0.43207 0.90451
H56 H 0.66424 0.41460 1.09299
