#------------------------------------------------------------------------------
#$Date: 2023-12-15 10:34:13 +0200 (Fri, 15 Dec 2023) $
#$Revision: 1979 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/41/20004155.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_20004155
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                103.693971
_cell_angle_beta                 85.626374
_cell_angle_gamma                58.685221
_cell_formula_units_Z            2
_cell_length_a                   10.986634
_cell_length_b                   10.541553
_cell_length_c                   13.950570
_cell_volume                     1301.864
_cod_data_source_file            XXVI-2_Elking_FustiMolnar.cif
_cod_data_source_block           XXVI_25
_tcod_database_code              20004155
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 0.11359 0.37401 0.81209
C2 C 0.14888 0.48529 0.83430
C3 C 0.11750 0.58727 0.77754
C4 C 0.05250 0.57257 0.69671
C5 C 0.01792 0.46087 0.67330
C6 C 0.04744 0.36265 0.73208
H1 H 0.13747 0.29585 0.85690
H2 H 0.19861 0.49606 0.89785
H3 H -0.03270 0.45220 0.60999
H4 H 0.01855 0.27691 0.71534
C7 C 0.12982 0.72520 0.81529
O1 O 0.01617 0.85476 0.85990
N1 N 0.26903 0.69330 0.80161
H5 H 0.34841 0.58681 0.74962
C8 C 0.30985 0.79980 0.83517
C9 C 0.45673 0.74934 0.80549
C10 C 0.20421 0.95595 0.89979
C11 C 0.49707 0.85920 0.83558
C12 C 0.24281 1.06126 0.92841
H6 H 0.09274 0.99064 0.92582
C13 C 0.38749 1.01891 0.89534
H7 H 0.16067 1.17943 0.97976
C14 C 0.42733 1.12816 0.92225
H8 H 0.34234 1.24898 0.96818
C15 C 0.57042 1.08220 0.89273
H9 H 0.60127 1.16616 0.91258
C16 C 0.68011 0.92381 0.83748
C17 C 0.64444 0.81503 0.80944
H10 H 0.72986 0.69283 0.76732
C18 C 0.57208 0.58330 0.74356
C19 C 0.64602 0.46856 0.79229
C20 C 0.61254 0.53946 0.63776
C21 C 0.61738 0.50799 0.89958
C22 C 0.75473 0.30844 0.73239
C23 C 0.72262 0.38166 0.57890
C24 C 0.69126 0.39551 0.94504
H11 H 0.53543 0.62920 0.94569
C25 C 0.82617 0.19494 0.78138
C26 C 0.78977 0.27006 0.62549
H12 H 0.75013 0.35168 0.49697
C27 C 0.79593 0.23737 0.88592
H13 H 0.66581 0.42845 1.02764
H14 H 0.90595 0.07279 0.73513
H15 H 0.87267 0.14858 0.57958
H16 H 0.85127 0.14834 0.92218
H17 H 0.47125 0.76663 0.64416
C28 C 0.54944 0.64493 0.49283
N2 N 0.54338 0.65722 0.59323
C29 C 0.46538 0.79706 0.47108
C30 C 0.32429 0.92835 0.52285
C31 C 0.53783 0.80395 0.38711
C32 C 0.25787 1.05990 0.49108
C33 C 0.47472 0.93634 0.35693
H18 H 0.64692 0.70178 0.34649
C34 C 0.33387 1.06473 0.40911
H19 H 0.14726 1.15866 0.53154
H20 H 0.53469 0.93875 0.29233
H21 H 0.28203 1.16864 0.38557
O2 O 0.62456 0.51999 0.42184
Cl1 Cl 0.22174 0.93395 0.62783
Cl2 Cl 0.01195 0.69633 0.62416
H22 H 0.79372 0.88832 0.81848
