#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/03/4100399.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4100399
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja052828x
_journal_year                    2005
_chemical_formula_sum            'C34.2 H14.4 Cl0.4 F12'
_chemical_formula_weight         667.44
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 101.579(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.4828(8)
_cell_length_b                   13.0644(13)
_cell_length_c                   13.703(2)
_cell_measurement_temperature    193(2)
_cell_volume                     1487.7(3)
_diffrn_ambient_temperature      193(2)
_exptl_crystal_density_diffrn    1.490
_cod_duplicate_entry             4100347
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C34.20 H14.40 Cl0.40 F12'
_cod_database_code               4100399
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4850(2) -0.14462(15) 0.75946(14) 0.0432(4) Uani 1 1 d . . .
H1 H 0.4746 -0.1799 0.8185 0.052 Uiso 1 1 calc R . .
C2 C 0.49791(18) -0.10062(12) 0.68576(11) 0.0298(3) Uani 1 1 d . . .
C3 C 0.50279(17) -0.05034(11) 0.59305(11) 0.0256(3) Uani 1 1 d . . .
C4 C 0.41271(18) -0.08855(11) 0.50338(11) 0.0261(3) Uani 1 1 d . . .
C5 C 0.59120(17) 0.03968(11) 0.58730(11) 0.0252(3) Uani 1 1 d . . .
C6 C 0.69992(18) 0.09416(11) 0.67430(11) 0.0272(3) Uani 1 1 d . . .
H6 H 0.7028 0.0597 0.7398 0.033 Uiso 1 1 calc R . .
C7 C 0.63645(19) 0.20454(12) 0.67133(12) 0.0316(4) Uani 1 1 d . . .
C8 C 0.6295(2) 0.25099(12) 0.58417(12) 0.0335(4) Uani 1 1 d . . .
C9 C 0.69056(19) 0.18515(11) 0.50685(11) 0.0295(3) Uani 1 1 d . . .
H9 H 0.6864 0.2213 0.4421 0.035 Uiso 1 1 calc R . .
C10 C 0.85990(19) 0.15060(11) 0.55574(12) 0.0294(3) Uani 1 1 d . . .
C11 C 0.9976(2) 0.16257(14) 0.51757(14) 0.0395(4) Uani 1 1 d . . .
H11 H 0.9933 0.1955 0.4553 0.047 Uiso 1 1 calc R . .
C12 C 1.1432(2) 0.12551(17) 0.57212(16) 0.0476(5) Uani 1 1 d . . .
H12 H 1.2388 0.1328 0.5467 0.057 Uiso 1 1 calc R . .
C13 C 1.1489(2) 0.07827(15) 0.66289(16) 0.0447(4) Uani 1 1 d . . .
H13 H 1.2489 0.0537 0.6995 0.054 Uiso 1 1 calc R . .
C14 C 1.0102(2) 0.06616(13) 0.70167(13) 0.0353(4) Uani 1 1 d . . .
H14 H 1.0149 0.0341 0.7644 0.042 Uiso 1 1 calc R . .
C15 C 0.86533(18) 0.10179(11) 0.64695(11) 0.0284(3) Uani 1 1 d . . .
C16 C 0.5910(2) 0.24496(15) 0.76443(15) 0.0455(5) Uani 1 1 d . . .
C17 C 0.5657(3) 0.35627(15) 0.55484(17) 0.0552(6) Uani 1 1 d . . .
F1 F 0.4527(4) 0.2140(3) 0.7772(3) 0.1134(17) Uani 0.80 1 d P . .
F2 F 0.6025(4) 0.34509(16) 0.77460(19) 0.0783(9) Uani 0.80 1 d P . .
F3 F 0.6990(3) 0.21281(19) 0.84553(12) 0.0694(6) Uani 0.80 1 d P . .
F4 F 0.6577(5) 0.4296(3) 0.5968(4) 0.1067(18) Uani 0.80 1 d P . .
F5 F 0.5246(5) 0.3677(2) 0.4588(2) 0.0863(13) Uani 0.80 1 d P . .
F6 F 0.4264(4) 0.3744(2) 0.5884(3) 0.0905(7) Uani 0.80 1 d P . .
F1' F 0.6754(14) 0.3002(13) 0.8162(9) 0.099(5) Uani 0.20 1 d P . .
F2' F 0.4541(14) 0.3126(7) 0.7325(8) 0.086(3) Uani 0.20 1 d P . .
F3' F 0.5229(17) 0.1760(7) 0.8051(9) 0.090(5) Uani 0.20 1 d P . .
F4' F 0.6836(16) 0.3977(6) 0.4954(10) 0.092(3) Uani 0.20 1 d P . .
F5' F 0.446(3) 0.3603(11) 0.4967(18) 0.164(11) Uani 0.20 1 d P . .
F6' F 0.597(3) 0.4246(11) 0.6079(10) 0.147(12) Uani 0.20 1 d P . .
C18S C 1.067(2) 0.4605(14) 0.4839(17) 0.048(5) Uani 0.10 1 d P . .
H18A H 1.1248 0.4701 0.4286 0.057 Uiso 0.10 1 calc PR . .
H18B H 1.1062 0.3955 0.5171 0.057 Uiso 0.10 1 calc PR . .
Cl Cl 0.8716(4) 0.4431(2) 0.4320(3) 0.0677(8) Uani 0.20 1 d P . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.186(2) . ?
C2 C3 1.438(2) . ?
C3 C4 1.402(2) . ?
C3 C5 1.406(2) . ?
C4 C5 1.391(2) 3_656 ?
C4 C9 1.527(2) 3_656 ?
C5 C4 1.392(2) 3_656 ?
C5 C6 1.529(2) . ?
C6 C15 1.527(2) . ?
C6 C7 1.537(2) . ?
C7 C8 1.330(2) . ?
C7 C16 1.501(2) . ?
C8 C17 1.503(2) . ?
C8 C9 1.533(2) . ?
C9 C10 1.526(2) . ?
C9 C4 1.527(2) 3_656 ?
C10 C11 1.381(2) . ?
C10 C15 1.396(2) . ?
C11 C12 1.396(3) . ?
C12 C13 1.381(3) . ?
C13 C14 1.394(3) . ?
C14 C15 1.385(2) . ?
C16 F1' 1.154(7) . ?
C16 F3' 1.258(9) . ?
C16 F1 1.286(3) . ?
C16 F2 1.317(3) . ?
C16 F3 1.357(3) . ?
C16 F2' 1.454(9) . ?
C17 F6' 1.149(12) . ?
C17 F5' 1.156(12) . ?
C17 F4 1.295(4) . ?
C17 F5 1.300(3) . ?
C17 F6 1.372(3) . ?
C17 F4' 1.511(9) . ?
F1 F3' 0.809(12) . ?
F1 F2' 1.428(9) . ?
F2 F1' 0.953(19) . ?
F2 F2' 1.344(12) . ?
F3 F1' 1.214(19) . ?
F3 F3' 1.561(15) . ?
F4 F6' 0.57(3) . ?
F4 F4' 1.508(11) . ?
F5 F5' 0.93(3) . ?
F5 F4' 1.397(13) . ?
F6 F5' 1.31(3) . ?
F6 F6' 1.56(3) . ?
C18S Cl 1.68(2) . ?
C18S Cl 1.716(19) 3_766 ?
Cl C18S 1.716(19) 3_766 ?
