#------------------------------------------------------------------------------
#$Date: 2023-12-15 10:34:13 +0200 (Fri, 15 Dec 2023) $
#$Revision: 1979 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/41/20004147.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_20004147
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                120.192323
_cell_angle_beta                 88.836609
_cell_angle_gamma                63.184027
_cell_formula_units_Z            2
_cell_length_a                   9.967801
_cell_length_b                   15.776799
_cell_length_c                   11.110266
_cell_volume                     1276.709
_cod_data_source_file            XXVI-2_Elking_FustiMolnar.cif
_cod_data_source_block           XXVI_17
_tcod_database_code              20004147
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 -0.59709 0.60974 0.87330
C2 C -0.46196 0.59607 0.80808
C3 C -0.31367 0.49066 0.73430
C4 C -0.30819 0.39773 0.72802
C5 C -0.44275 0.41059 0.79412
C6 C -0.58659 0.51635 0.86719
H1 H -0.71014 0.69239 0.92792
H2 H -0.46680 0.66818 0.81349
H3 H -0.43266 0.33681 0.78789
H4 H -0.69012 0.52489 0.91884
C7 C -0.17944 0.49666 0.68215
O1 O -0.19969 0.59297 0.73319
N1 N -0.03990 0.39513 0.58129
H5 H -0.03757 0.32015 0.54024
C8 C 0.10770 0.37938 0.53825
C9 C 0.23258 0.26792 0.42453
C10 C 0.13278 0.47229 0.61252
C11 C 0.38710 0.24796 0.38962
C12 C 0.27961 0.45414 0.57456
H6 H 0.03355 0.55772 0.69814
C13 C 0.41066 0.34271 0.46453
H7 H 0.29691 0.52646 0.63134
C14 C 0.56346 0.32282 0.42745
H8 H 0.57800 0.39655 0.48441
C15 C 0.69086 0.21301 0.32293
H9 H 0.80844 0.19794 0.29538
C16 C 0.66916 0.11880 0.25143
C17 C 0.52101 0.13583 0.28277
H10 H 0.50508 0.06292 0.22582
C18 C 0.20258 0.17221 0.34263
C19 C 0.22199 0.09969 0.39031
C20 C 0.15132 0.15392 0.22013
C21 C 0.28457 0.10727 0.50632
C22 C 0.17748 0.01603 0.32020
C23 C 0.10799 0.07035 0.15132
C24 C 0.29911 0.03806 0.55254
H11 H 0.32211 0.16850 0.55863
C25 C 0.19231 -0.05293 0.37099
C26 C 0.11928 0.00451 0.20142
H12 H 0.06426 0.06075 0.05959
C27 C 0.25162 -0.04232 0.48549
H13 H 0.34840 0.04514 0.64133
H14 H 0.15470 -0.11423 0.31767
H15 H 0.08417 -0.05847 0.14871
H16 H 0.26228 -0.09556 0.52423
H17 H 0.20763 0.25937 0.20271
C28 C 0.10211 0.21277 0.04707
N2 N 0.15253 0.21450 0.16170
C29 C 0.16453 0.25357 -0.02308
C30 C 0.32271 0.22272 -0.06096
C31 C 0.05690 0.32131 -0.06359
C32 C 0.37015 0.25948 -0.13499
C33 C 0.10193 0.36088 -0.13367
H18 H -0.06391 0.34099 -0.03948
C34 C 0.25943 0.32962 -0.16974
H19 H 0.49476 0.23047 -0.16691
H20 H 0.01532 0.41462 -0.16198
H21 H 0.29681 0.35754 -0.22859
O2 O 0.00973 0.18138 0.00096
Cl1 Cl 0.46954 0.13402 -0.02409
Cl2 Cl -0.13552 0.26094 0.64021
H22 H 0.77109 0.03171 0.17146
