#------------------------------------------------------------------------------
#$Date: 2023-12-15 10:34:13 +0200 (Fri, 15 Dec 2023) $
#$Revision: 1979 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/41/20004137.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_20004137
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                74.880557
_cell_angle_beta                 106.811449
_cell_angle_gamma                118.098922
_cell_formula_units_Z            2
_cell_length_a                   10.356200
_cell_length_b                   10.631900
_cell_length_c                   14.152265
_cell_volume                     1301.435
_cod_data_source_file            XXVI-2_Elking_FustiMolnar.cif
_cod_data_source_block           XXVI_7
_tcod_database_code              20004137
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 0.90398 1.03292 0.78988
C2 C 0.86440 0.88861 0.83004
C3 C 0.88222 0.79726 0.78416
C4 C 0.94379 0.85510 0.69814
C5 C 0.98480 0.99998 0.65751
C6 C 0.96430 1.08809 0.70370
H1 H 0.88855 1.10297 0.82531
H2 H 0.81960 0.84424 0.89839
H3 H 1.03429 1.04367 0.59115
H4 H 0.99802 1.20142 0.67308
C7 C 0.85059 0.64657 0.83696
O1 O 0.92800 0.62983 0.91937
N1 N 0.73267 0.53792 0.78994
H5 H 0.67320 0.56737 0.72342
C8 C 0.68990 0.38923 0.82413
C9 C 0.54147 0.29088 0.79836
C10 C 0.79899 0.34055 0.88253
C11 C 0.50065 0.14028 0.83147
C12 C 0.76072 0.19632 0.91344
H6 H 0.91278 0.41867 0.90380
C13 C 0.61235 0.09223 0.88880
H7 H 0.84584 0.16177 0.96002
C14 C 0.57089 -0.05686 0.92176
H8 H 0.65714 -0.09149 0.96593
C15 C 0.42453 -0.15574 0.90043
H9 H 0.39267 -0.27039 0.92534
C16 C 0.31336 -0.10876 0.84684
C17 C 0.35033 0.03553 0.81277
H10 H 0.26384 0.07129 0.77227
C18 C 0.42505 0.34082 0.73911
C19 C 0.35406 0.38453 0.78849
C20 C 0.38287 0.34374 0.63575
C21 C 0.38466 0.37439 0.89386
C22 C 0.24576 0.43721 0.73161
C23 C 0.27348 0.39339 0.57983
C24 C 0.31164 0.41332 0.94029
H11 H 0.46660 0.33427 0.93748
C25 C 0.17510 0.47944 0.78140
C26 C 0.20922 0.44049 0.62696
H12 H 0.24431 0.39534 0.49965
C27 C 0.20659 0.46723 0.88396
H13 H 0.33643 0.40430 1.02137
H14 H 0.09426 0.52101 0.73691
H15 H 0.12640 0.48001 0.58356
H16 H 0.15140 0.49777 0.92285
H17 H 0.52149 0.25445 0.63910
C28 C 0.44601 0.30396 0.49130
N2 N 0.45051 0.29397 0.59036
C29 C 0.52828 0.23646 0.46635
C30 C 0.66795 0.23884 0.51547
C31 C 0.45649 0.16719 0.38139
C32 C 0.73358 0.17672 0.48015
C33 C 0.51863 0.10103 0.34737
H18 H 0.34867 0.16605 0.34283
C34 C 0.65823 0.10646 0.39688
H19 H 0.84319 0.18266 0.51847
H20 H 0.45900 0.04651 0.28206
H21 H 0.70968 0.05732 0.37008
O2 O 0.37267 0.35797 0.42340
Cl1 Cl 0.77048 0.32357 0.62111
Cl2 Cl 0.98104 0.74977 0.64371
H22 H 0.19731 -0.18767 0.83347
