#------------------------------------------------------------------------------
#$Date: 2023-12-15 10:34:13 +0200 (Fri, 15 Dec 2023) $
#$Revision: 1979 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/41/20004141.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_20004141
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                69.843211
_cell_angle_beta                 106.277890
_cell_angle_gamma                119.635263
_cell_formula_units_Z            2
_cell_length_a                   10.451920
_cell_length_b                   10.999930
_cell_length_c                   13.979226
_cell_volume                     1299.451
_cod_data_source_file            XXVI-2_Elking_FustiMolnar.cif
_cod_data_source_block           XXVI_11
_tcod_database_code              20004141
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 0.89181 1.50581 0.33020
C2 C 0.96833 1.42235 0.36716
C3 C 0.93638 1.30705 0.45521
C4 C 0.82078 1.27787 0.50460
C5 C 0.74094 1.35929 0.46704
C6 C 0.77692 1.47376 0.38028
H1 H 0.92057 1.59454 0.26197
H2 H 1.05704 1.44426 0.32856
H3 H 0.65194 1.33288 0.50743
H4 H 0.71530 1.53789 0.35111
C7 C 1.02972 1.22829 0.48035
O1 O 1.08151 1.22977 0.41035
N1 N 1.05956 1.16417 0.58132
H5 H 1.00770 1.16584 0.63243
C8 C 1.14560 1.08782 0.62481
C9 C 1.14893 1.02259 0.73040
C10 C 1.22894 1.07751 0.56565
C11 C 1.23598 0.94520 0.77813
C12 C 1.31090 1.00108 0.61144
H6 H 1.22438 1.12905 0.48404
C13 C 1.31671 0.93210 0.71761
H7 H 1.37380 0.99325 0.56525
C14 C 1.40079 0.85292 0.76532
H8 H 1.45960 0.84053 0.71875
C15 C 1.40860 0.79143 0.86965
H9 H 1.47394 0.73099 0.90511
C16 C 1.33167 0.80644 0.93006
C17 C 1.24653 0.88046 0.88524
H10 H 1.18561 0.89067 0.93133
C18 C 1.06088 1.03397 0.79168
C19 C 1.12583 1.15123 0.83941
C20 C 0.91323 0.93178 0.80127
C21 C 1.27779 1.25290 0.83851
C22 C 1.03685 1.16761 0.89129
C23 C 0.82594 0.94932 0.85254
C24 C 1.33780 1.36490 0.88550
H11 H 1.34700 1.24173 0.79969
C25 C 1.10163 1.28377 0.93855
C26 C 0.88643 1.06505 0.89455
H12 H 0.71135 0.87019 0.85768
C27 C 1.24922 1.38077 0.93596
H13 H 1.45341 1.44439 0.88129
H14 H 1.03268 1.29512 0.97753
H15 H 0.81742 1.07638 0.93347
H16 H 1.29719 1.47031 0.97194
H17 H 0.92623 0.80375 0.72817
C28 C 0.71444 0.70155 0.76041
N2 N 0.85549 0.81108 0.76147
C29 C 0.68996 0.56955 0.73397
C30 C 0.76205 0.48241 0.78949
C31 C 0.57300 0.52104 0.65662
C32 C 0.71480 0.34840 0.77119
C33 C 0.52714 0.38952 0.63614
H18 H 0.51772 0.58938 0.61360
C34 C 0.59670 0.30181 0.69506
H19 H 0.77176 0.28205 0.81589
H20 H 0.43558 0.35365 0.57588
H21 H 0.55969 0.19687 0.68181
O2 O 0.60697 0.70241 0.78003
Cl1 Cl 0.91289 0.53669 0.88368
Cl2 Cl 0.76693 1.13703 0.61432
H22 H 1.33988 0.75884 1.01271
