#------------------------------------------------------------------------------
#$Date: 2023-12-15 10:34:13 +0200 (Fri, 15 Dec 2023) $
#$Revision: 1979 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/41/20004161.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_20004161
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                59.868376
_cell_angle_beta                 53.808851
_cell_angle_gamma                71.958243
_cell_formula_units_Z            2
_cell_length_a                   13.676302
_cell_length_b                   12.804655
_cell_length_c                   10.971362
_cell_volume                     1340.827
_cod_data_source_file            XXVI-2_Elking_FustiMolnar.cif
_cod_data_source_block           XXVI_31
_tcod_database_code              20004161
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 0.59191 1.34741 0.50771
C2 C 0.69823 1.27887 0.46457
C3 C 0.70094 1.15298 0.55370
C4 C 0.59008 1.09998 0.69761
C5 C 0.48282 1.16829 0.74287
C6 C 0.48267 1.29148 0.64585
H1 H 0.59541 1.44426 0.43242
H2 H 0.78409 1.32149 0.35770
H3 H 0.39911 1.12395 0.85488
H4 H 0.39682 1.34172 0.67993
C7 C 0.82428 1.09542 0.47622
O1 O 0.91289 1.16106 0.36118
N1 N 0.83219 0.97268 0.53142
H5 H 0.75470 0.92669 0.63248
C8 C 0.93465 0.89975 0.47324
C9 C 0.92358 0.77456 0.56684
C10 C 1.04568 0.94904 0.32306
C11 C 1.02484 0.69684 0.51129
C12 C 1.14370 0.87461 0.27064
H6 H 1.05189 1.04591 0.25192
C13 C 1.13737 0.74791 0.36152
H7 H 1.22886 0.91384 0.15570
C14 C 1.23849 0.67098 0.30825
H8 H 1.32382 0.71212 0.19535
C15 C 1.22966 0.54758 0.39794
H9 H 1.30757 0.48823 0.35768
C16 C 1.11851 0.49683 0.54421
C17 C 1.01860 0.56929 0.59939
H10 H 0.93335 0.52854 0.71153
C18 C 0.80621 0.72146 0.72146
C19 C 0.70969 0.71672 0.70848
C20 C 0.78730 0.67818 0.87899
C21 C 0.72070 0.76484 0.55281
C22 C 0.59571 0.66679 0.85568
C23 C 0.67577 0.62368 1.02346
C24 C 0.62354 0.76675 0.54437
H11 H 0.80684 0.80180 0.43899
C25 C 0.49808 0.66876 0.84275
C26 C 0.58326 0.61884 1.01139
H12 H 0.66507 0.58717 1.14341
C27 C 0.51100 0.71907 0.68988
H13 H 0.63386 0.80457 0.42387
H14 H 0.41262 0.62980 0.95708
H15 H 0.49805 0.57799 1.12400
H16 H 0.43571 0.72182 0.67959
H17 H 0.95144 0.74349 0.78412
C28 C 0.87507 0.65824 1.03451
N2 N 0.87771 0.69350 0.89230
C29 C 0.97883 0.70032 1.01053
C30 C 0.96359 0.79437 1.05058
C31 C 1.08974 0.63762 0.96361
C32 C 1.05558 0.82633 1.04400
C33 C 1.18243 0.66808 0.95721
H18 H 1.10360 0.56431 0.93143
C34 C 1.16559 0.76255 0.99673
H19 H 1.04125 0.89970 1.07621
H20 H 1.26732 0.61659 0.92233
H21 H 1.23770 0.78708 0.99174
O2 O 0.79738 0.59449 1.17625
Cl1 Cl 0.82663 0.87527 1.10940
Cl2 Cl 0.57585 0.94705 0.83385
H22 H 1.11183 0.39922 0.61391
