#------------------------------------------------------------------------------
#$Date: 2023-12-15 10:34:13 +0200 (Fri, 15 Dec 2023) $
#$Revision: 1979 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/41/20004153.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_20004153
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                104.908500
_cell_angle_beta                 137.470741
_cell_angle_gamma                55.801301
_cell_formula_units_Z            2
_cell_length_a                   11.005040
_cell_length_b                   11.091935
_cell_length_c                   20.042916
_cell_volume                     1312.866
_cod_data_source_file            XXVI-2_Elking_FustiMolnar.cif
_cod_data_source_block           XXVI_23
_tcod_database_code              20004153
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 -0.21873 -0.02038 0.84736
C2 C -0.20853 0.08615 0.83066
C3 C -0.22525 0.09375 0.75531
C4 C -0.24832 -0.01158 0.69794
C5 C -0.26698 -0.11557 0.71136
C6 C -0.25329 -0.11918 0.78566
H1 H -0.20497 -0.02468 0.90652
H2 H -0.18932 0.16782 0.87529
H3 H -0.28958 -0.19412 0.66438
H4 H -0.26850 -0.20023 0.79552
C7 C -0.24860 0.22773 0.73161
O1 O -0.39181 0.35585 0.71257
N1 N -0.10998 0.19707 0.73148
H5 H 0.02186 0.08634 0.76547
C8 C -0.12360 0.29862 0.69324
C9 C 0.04516 0.24392 0.70703
C10 C -0.30599 0.45293 0.63949
C11 C 0.03144 0.34326 0.66525
C12 C -0.31824 0.54915 0.60050
H6 H -0.43431 0.49334 0.63013
C13 C -0.15330 0.49891 0.61136
H7 H -0.45993 0.66715 0.55882
C14 C -0.16430 0.59808 0.57192
H8 H -0.30650 0.71585 0.53035
C15 C 0.00233 0.54750 0.58671
H9 H -0.00477 0.62567 0.55872
C16 C 0.18405 0.39400 0.63886
C17 C 0.19712 0.29392 0.67619
H10 H 0.33758 0.17571 0.71601
C18 C 0.24302 0.08481 0.76800
C19 C 0.24561 -0.03582 0.72075
C20 C 0.42864 0.05390 0.87262
C21 C 0.06109 -0.01149 0.61533
C22 C 0.43949 -0.18769 0.78097
C23 C 0.62187 -0.09617 0.93123
C24 C 0.06673 -0.13097 0.57234
H11 H -0.08609 0.10363 0.56834
C25 C 0.44036 -0.30792 0.73458
C26 C 0.62517 -0.21244 0.88573
H12 H 0.76367 -0.11714 1.01216
C27 C 0.25731 -0.28038 0.63216
H13 H -0.07660 -0.10991 0.49112
H14 H 0.58713 -0.42351 0.78038
H15 H 0.77389 -0.32738 0.93126
H16 H 0.26051 -0.37435 0.59781
H17 H 0.27161 0.27919 0.86401
C28 C 0.55978 0.17563 1.01642
N2 N 0.41623 0.17659 0.91550
C29 C 0.50105 0.32717 1.03841
C30 C 0.29427 0.45551 0.99048
C31 C 0.68051 0.33659 1.11996
C32 C 0.26941 0.58577 1.02412
C33 C 0.65679 0.46750 1.15140
H18 H 0.84096 0.23657 1.15785
C34 C 0.45007 0.59246 1.10354
H19 H 0.10740 0.68174 0.98684
H20 H 0.79927 0.47138 1.21408
H21 H 0.43095 0.69476 1.12888
O2 O 0.73643 0.05910 1.08794
Cl1 Cl 0.05590 0.46104 0.88712
Cl2 Cl -0.25247 -0.01759 0.60880
H22 H 0.31584 0.35622 0.65093
