#------------------------------------------------------------------------------
#$Date: 2023-12-15 10:34:13 +0200 (Fri, 15 Dec 2023) $
#$Revision: 1979 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/41/20004150.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_20004150
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_moiety
;
H22 C34 N2 O2 Cl2
;
_chemical_formula_sum            'C34 H22 Cl2 N2 O2'
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_cell_angle_alpha                78.158898
_cell_angle_beta                 48.939505
_cell_angle_gamma                106.889647
_cell_formula_units_Z            2
_cell_length_a                   14.719956
_cell_length_b                   14.408392
_cell_length_c                   9.967228
_cell_volume                     1274.892
_cod_data_source_file            XXVI-2_Elking_FustiMolnar.cif
_cod_data_source_block           XXVI_20
_tcod_database_code              20004150
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.12628 -0.11181 0.39016
C2 C 0.19163 -0.09761 0.44659
C3 C 0.26429 0.00766 0.41648
C4 C 0.26890 0.09984 0.32401
C5 C 0.20308 0.08660 0.26756
C6 C 0.13145 -0.01897 0.30130
H1 H 0.07220 -0.19452 0.41446
H2 H 0.18706 -0.16930 0.51888
H3 H 0.20799 0.15981 0.19868
H4 H 0.08000 -0.02780 0.25732
C7 C 0.31756 0.00241 0.50343
O1 O 0.26811 -0.09377 0.62913
N1 N 0.41771 0.10438 0.44083
H5 H 0.45753 0.17907 0.32764
C8 C 0.46144 0.12055 0.52896
C9 C 0.57597 0.23205 0.42764
C10 C 0.38621 0.02755 0.72256
C11 C 0.61117 0.25164 0.52733
C12 C 0.42414 0.04535 0.81352
H6 H 0.29953 -0.05784 0.79592
C13 C 0.53520 0.15664 0.72194
H7 H 0.36631 -0.02718 0.96110
C14 C 0.57200 0.17609 0.81840
H8 H 0.51379 0.10233 0.96517
C15 C 0.67768 0.28567 0.73045
H9 H 0.70511 0.30041 0.80573
C16 C 0.75061 0.38006 0.54139
C17 C 0.71918 0.36348 0.44146
H10 H 0.77739 0.43682 0.29459
C18 C 0.65740 0.32801 0.21990
C19 C 0.60864 0.39987 0.21549
C20 C 0.77958 0.34686 0.02698
C21 C 0.49316 0.39214 0.40188
C22 C 0.67700 0.48305 0.01790
C23 C 0.84727 0.43059 -0.16812
C24 C 0.44507 0.46001 0.39493
H11 H 0.44285 0.33200 0.55220
C25 C 0.62406 0.55042 0.01622
C26 C 0.79592 0.49552 -0.17144
H12 H 0.93900 0.44086 -0.31385
C27 C 0.50963 0.53923 0.20104
H13 H 0.35680 0.45275 0.54043
H14 H 0.67584 0.61118 -0.13529
H15 H 0.84782 0.55850 -0.32193
H16 H 0.46903 0.59108 0.19848
H17 H 0.79789 0.24058 0.16933
C28 C 0.95395 0.28929 -0.13906
N2 N 0.83882 0.28656 0.02854
C29 C 1.02397 0.24804 -0.10546
C30 C 1.06195 0.27875 -0.01610
C31 C 1.06349 0.17980 -0.18367
C32 C 1.13509 0.24149 -0.00369
C33 C 1.13262 0.13962 -0.16679
H18 H 1.03933 0.16007 -0.26060
C34 C 1.16866 0.17072 -0.07654
H19 H 1.16726 0.27062 0.05962
H20 H 1.16045 0.08564 -0.22648
H21 H 1.22661 0.14220 -0.06810
O2 O 1.00065 0.32183 -0.30954
Cl1 Cl 1.02584 0.36772 0.07677
Cl2 Cl 0.35373 0.23602 0.27530
H22 H 0.83172 0.46704 0.47496
