#------------------------------------------------------------------------------
#$Date: 2023-12-15 10:34:13 +0200 (Fri, 15 Dec 2023) $
#$Revision: 1979 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/41/20004152.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_20004152
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                64.755399
_cell_angle_beta                 118.673607
_cell_angle_gamma                112.255524
_cell_formula_units_Z            2
_cell_length_a                   10.793816
_cell_length_b                   14.831638
_cell_length_c                   10.567466
_cell_volume                     1309.818
_cod_data_source_file            XXVI-2_Elking_FustiMolnar.cif
_cod_data_source_block           XXVI_22
_tcod_database_code              20004152
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 1.12529 0.84105 0.59806
C2 C 0.98694 0.84054 0.48564
C3 C 0.92063 0.76878 0.40606
C4 C 0.99571 0.69562 0.44556
C5 C 1.13348 0.69465 0.55945
C6 C 1.19895 0.76833 0.63484
H1 H 1.17526 0.89821 0.65702
H2 H 0.92877 0.89695 0.45743
H3 H 1.18951 0.63713 0.58740
H4 H 1.30716 0.76808 0.72272
C7 C 0.78117 0.78044 0.27130
O1 O 0.77440 0.79497 0.14467
N1 N 0.67219 0.78198 0.30191
H5 H 0.68013 0.74538 0.41142
C8 C 0.54303 0.81396 0.19878
C9 C 0.43951 0.79948 0.25324
C10 C 0.51968 0.86394 0.04329
C11 C 0.31252 0.83936 0.15208
C12 C 0.39765 0.90172 -0.05366
H6 H 0.60049 0.87271 0.00360
C13 C 0.29214 0.89261 -0.00365
H7 H 0.38367 0.94263 -0.17160
C14 C 0.16902 0.93557 -0.10156
H8 H 0.15695 0.97842 -0.21867
C15 C 0.06642 0.92417 -0.05083
H9 H -0.02874 0.95642 -0.12772
C16 C 0.08390 0.86942 0.10147
C17 C 0.20462 0.82899 0.20071
H10 H 0.21832 0.78808 0.31848
C18 C 0.45950 0.74159 0.41446
C19 C 0.53124 0.79296 0.52698
C20 C 0.40651 0.63566 0.45581
C21 C 0.58647 0.90027 0.49212
C22 C 0.54881 0.73546 0.68120
C23 C 0.42225 0.57944 0.60828
C24 C 0.65477 0.94795 0.60311
H11 H 0.57143 0.94494 0.37496
C25 C 0.62079 0.78641 0.79299
C26 C 0.49187 0.62874 0.71674
H12 H 0.37991 0.49750 0.63688
C27 C 0.67213 0.89083 0.75472
H13 H 0.69459 1.03056 0.57365
H14 H 0.63583 0.74211 0.91038
H15 H 0.50444 0.58505 0.83377
H16 H 0.72668 0.92936 0.84148
H17 H 0.32540 0.63763 0.23554
C28 C 0.29201 0.48656 0.35378
N2 N 0.33579 0.58851 0.34131
C29 C 0.21320 0.45912 0.20879
C30 C 0.23978 0.50820 0.07482
C31 C 0.10105 0.37132 0.21223
C32 C 0.15779 0.47122 -0.04950
C33 C 0.01725 0.33471 0.08848
H18 H 0.08100 0.33270 0.31625
C34 C 0.04593 0.38495 -0.04318
H19 H 0.18241 0.51113 -0.15099
H20 H -0.06985 0.26706 0.09474
H21 H -0.01757 0.35669 -0.14082
O2 O 0.30696 0.41797 0.47550
Cl1 Cl 0.37873 0.61614 0.05594
Cl2 Cl 0.91578 0.60249 0.35533
H22 H -0.00066 0.85773 0.13886
