#------------------------------------------------------------------------------
#$Date: 2023-12-15 10:34:13 +0200 (Fri, 15 Dec 2023) $
#$Revision: 1979 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/41/20004138.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_20004138
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                61.305791
_cell_angle_beta                 85.954922
_cell_angle_gamma                63.108888
_cell_formula_units_Z            2
_cell_length_a                   15.185080
_cell_length_b                   10.759148
_cell_length_c                   10.361466
_cell_volume                     1300.913
_cod_data_source_file            XXVI-2_Elking_FustiMolnar.cif
_cod_data_source_block           XXVI_8
_tcod_database_code              20004138
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 0.79454 0.17641 0.90411
C2 C 0.83366 0.28154 0.86524
C3 C 0.78564 0.41626 0.88406
C4 C 0.69878 0.44062 0.94645
C5 C 0.65918 0.33527 0.98685
C6 C 0.70731 0.20388 0.96474
H1 H 0.83152 0.07293 0.88788
H2 H 0.90269 0.26083 0.81992
H3 H 0.59216 0.35471 1.03701
H4 H 0.67737 0.12060 0.99746
C7 C 0.83733 0.51593 0.85123
O1 O 0.92065 0.45160 0.92679
N1 N 0.78879 0.67107 0.73408
H5 H 0.72174 0.70676 0.67575
C8 C 0.82249 0.78581 0.69104
C9 C 0.79662 0.91063 0.54238
C10 C 0.88119 0.77479 0.80061
C11 C 0.83012 1.02727 0.50192
C12 C 0.91231 0.88722 0.76295
H6 H 0.90302 0.67483 0.91438
C13 C 0.88780 1.01625 0.61440
H7 H 0.95939 0.87337 0.84876
C14 C 0.92138 1.13109 0.57363
H8 H 0.96589 1.11979 0.66062
C15 C 0.90042 1.25189 0.42719
H9 H 0.92591 1.34055 0.39590
C16 C 0.84652 1.26043 0.31518
C17 C 0.81172 1.15157 0.35149
H10 H 0.77093 1.15847 0.26388
C18 C 0.73700 0.92146 0.42546
C19 C 0.78616 0.82872 0.35496
C20 C 0.63321 1.02332 0.38228
C21 C 0.89205 0.73185 0.38636
C22 C 0.72840 0.83460 0.24652
C23 C 0.57663 1.03155 0.27241
C24 C 0.93817 0.64610 0.31446
H11 H 0.93665 0.72723 0.46788
C25 C 0.77791 0.74204 0.17711
C26 C 0.62335 0.93764 0.20879
H12 H 0.49616 1.11080 0.24207
C27 C 0.88099 0.64984 0.20965
H13 H 1.01967 0.57280 0.34005
H14 H 0.73297 0.74615 0.09608
H15 H 0.57899 0.94349 0.12572
H16 H 0.91975 0.58026 0.15522
H17 H 0.63744 1.10569 0.52212
C28 C 0.48852 1.20906 0.44384
N2 N 0.58809 1.11756 0.44979
C29 C 0.46472 1.29847 0.52734
C30 C 0.51556 1.24526 0.66661
C31 C 0.37985 1.45195 0.45714
C32 C 0.48229 1.34078 0.73267
C33 C 0.34802 1.55021 0.51966
H18 H 0.33973 1.49326 0.34977
C34 C 0.39956 1.49395 0.65837
H19 H 0.52223 1.29533 0.84165
H20 H 0.28299 1.66971 0.46092
H21 H 0.37498 1.56857 0.70991
O2 O 0.41956 1.22695 0.36847
Cl1 Cl 0.62132 1.05592 0.76834
Cl2 Cl 0.64205 0.59713 0.98519
H22 H 0.83346 1.35313 0.19897
