#------------------------------------------------------------------------------
#$Date: 2023-12-15 10:34:13 +0200 (Fri, 15 Dec 2023) $
#$Revision: 1979 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/41/20004144.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_20004144
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                119.800368
_cell_angle_beta                 64.148500
_cell_angle_gamma                96.542193
_cell_formula_units_Z            2
_cell_length_a                   14.586338
_cell_length_b                   10.422955
_cell_length_c                   11.081055
_cell_volume                     1304.166
_cod_data_source_file            XXVI-2_Elking_FustiMolnar.cif
_cod_data_source_block           XXVI_14
_tcod_database_code              20004144
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 -0.17166 0.61399 0.67044
C2 C -0.13610 0.53700 0.71695
C3 C -0.04619 0.56424 0.73808
C4 C 0.00600 0.67713 0.71342
C5 C -0.03007 0.75755 0.66959
C6 C -0.11811 0.72499 0.64641
H1 H -0.24142 0.58883 0.65487
H2 H -0.17749 0.45151 0.73855
H3 H 0.01241 0.84445 0.65226
H4 H -0.14574 0.78646 0.61056
C7 C -0.02202 0.46959 0.79039
O1 O -0.09246 0.41687 0.85799
N1 N 0.07868 0.44049 0.75389
H5 H 0.12980 0.49329 0.70155
C8 C 0.12132 0.35631 0.78870
C9 C 0.22632 0.35529 0.75129
C10 C 0.06153 0.27230 0.85774
C11 C 0.27262 0.26968 0.78324
C12 C 0.10573 0.19175 0.89056
H6 H -0.01958 0.27475 0.88599
C13 C 0.21119 0.18812 0.85622
H7 H 0.05860 0.12812 0.94370
C14 C 0.25734 0.10610 0.89054
H8 H 0.21030 0.04614 0.94839
C15 C 0.36096 0.10107 0.85143
H9 H 0.39504 0.03785 0.87922
C16 C 0.42231 0.17822 0.77622
C17 C 0.37910 0.26129 0.74410
H10 H 0.42634 0.32190 0.68753
C18 C 0.28882 0.44299 0.67809
C19 C 0.33695 0.37648 0.51313
C20 C 0.30012 0.59075 0.76930
C21 C 0.33605 0.22347 0.41324
C22 C 0.38985 0.46485 0.44385
C23 C 0.35233 0.67729 0.69914
C24 C 0.38448 0.16194 0.25445
H11 H 0.29662 0.15419 0.46346
C25 C 0.43801 0.39869 0.28060
C26 C 0.39384 0.61598 0.54177
H12 H 0.35884 0.79209 0.77162
C27 C 0.43597 0.24995 0.18716
H13 H 0.38066 0.04542 0.17984
H14 H 0.47784 0.46738 0.22983
H15 H 0.43323 0.68485 0.49082
H16 H 0.47321 0.20068 0.06176
H17 H 0.22657 0.58004 0.97195
C28 C 0.26346 0.79038 1.03805
N2 N 0.26112 0.64968 0.92957
C29 C 0.23571 0.81532 1.19631
C30 C 0.29206 0.74539 1.22742
C31 C 0.15672 0.93014 1.32191
C32 C 0.27316 0.79293 1.37924
C33 C 0.13556 0.97635 1.47357
H18 H 0.11286 0.98384 1.29723
C34 C 0.19543 0.90916 1.50191
H19 H 0.31887 0.73817 1.40062
H20 H 0.07429 1.06676 1.56982
H21 H 0.18199 0.94700 1.61978
O2 O 0.28674 0.89744 1.01677
Cl1 Cl 0.38799 0.59677 1.07815
Cl2 Cl 0.11760 0.72774 0.73829
H22 H 0.50448 0.17214 0.74375
