#------------------------------------------------------------------------------
#$Date: 2023-12-15 10:34:13 +0200 (Fri, 15 Dec 2023) $
#$Revision: 1979 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/41/20004133.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_20004133
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                86.435469
_cell_angle_beta                 119.208618
_cell_angle_gamma                105.654366
_cell_formula_units_Z            2
_cell_length_a                   10.216283
_cell_length_b                   13.851241
_cell_length_c                   11.216124
_cell_volume                     1329.406
_cod_data_source_file            XXVI-2_Elking_FustiMolnar.cif
_cod_data_source_block           XXVI_3
_tcod_database_code              20004133
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 0.48071 -0.15327 0.05036
C2 C 0.42810 -0.12196 0.13011
C3 C 0.51436 -0.03655 0.22403
C4 C 0.66058 0.01481 0.23802
C5 C 0.71620 -0.01738 0.16073
C6 C 0.62545 -0.10036 0.06546
H1 H 0.40917 -0.21869 -0.02312
H2 H 0.31565 -0.16285 0.11979
H3 H 0.82995 0.02392 0.17411
H4 H 0.66869 -0.12402 0.00391
C7 C 0.43652 -0.01265 0.29788
O1 O 0.34554 -0.08125 0.31900
N1 N 0.46404 0.08660 0.33177
H5 H 0.54904 0.13557 0.31772
C8 C 0.40645 0.13025 0.39958
C9 C 0.47763 0.23164 0.44842
C10 C 0.27934 0.07461 0.41746
C11 C 0.42439 0.27818 0.51998
C12 C 0.22651 0.11963 0.48457
H6 H 0.22630 -0.00380 0.37859
C13 C 0.29624 0.22134 0.53812
H7 H 0.12860 0.07617 0.49758
C14 C 0.24237 0.26827 0.60758
H8 H 0.14412 0.22450 0.61991
C15 C 0.31218 0.36751 0.65846
H9 H 0.27001 0.40367 0.71116
C16 C 0.43987 0.42341 0.64269
C17 C 0.49425 0.38003 0.57482
H10 H 0.59195 0.42440 0.56260
C18 C 0.60700 0.29030 0.42461
C19 C 0.57310 0.32276 0.29127
C20 C 0.76153 0.31426 0.52970
C21 C 0.41794 0.30723 0.18153
C22 C 0.69840 0.37601 0.26727
C23 C 0.88429 0.36665 0.50443
C24 C 0.38887 0.34029 0.05467
H11 H 0.32117 0.27004 0.19907
C25 C 0.66477 0.40804 0.13550
C26 C 0.85367 0.39589 0.37655
H12 H 1.00356 0.38236 0.58778
C27 C 0.51301 0.38923 0.03062
H13 H 0.26909 0.32915 -0.02753
H14 H 0.76161 0.44928 0.11977
H15 H 0.94890 0.43634 0.35820
H16 H 0.48823 0.41309 -0.07058
H17 H 0.73479 0.21497 0.67089
C28 C 0.91142 0.34221 0.77973
N2 N 0.79896 0.28388 0.66221
C29 C 0.94389 0.29249 0.91027
C30 C 0.98987 0.20332 0.94078
C31 C 0.93537 0.34216 1.01045
C32 C 1.02177 0.16293 1.06607
C33 C 0.96705 0.30250 1.13551
H18 H 0.90365 0.41287 0.98823
C34 C 1.00923 0.21259 1.16268
H19 H 1.05871 0.09409 1.08848
H20 H 0.95984 0.34186 1.21204
H21 H 1.03575 0.18174 1.26093
O2 O 0.98097 0.43118 0.78388
Cl1 Cl 1.02202 0.14421 0.82869
Cl2 Cl 0.78434 0.12046 0.35356
H22 H 0.49536 0.50170 0.68403
