#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/02/4100257.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_4100257
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_moiety         'Cu3 S2 N6 C18 H48, 3(Sb F6), 6.5(C Cl2 H2)'
_chemical_formula_sum            'C24.5 H61 Cl13 Cu3 F18 N6 S2 Sb3'
_chemical_formula_weight         1862.63
_chemical_name_common            05090
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   19.4501(10)
_cell_length_b                   19.4501(10)
_cell_length_c                   28.922(3)
_cell_measurement_temperature    173(2)
_cell_volume                     9475.6(12)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.958
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal' 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      R-3
_cod_original_formula_sum        'C24.50 H61 Cl13 Cu3 F18 N6 S2 Sb3'
_cod_database_code               4100257
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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
Cu1 Cu 0.33044(3) 0.75708(2) 0.415321(14) 0.02640(9) Uani 1 1 d . . .
S1 S 0.3333 0.6667 0.46239(5) 0.0261(3) Uani 1 3 d S . .
Sb1 Sb 0.613425(16) 0.961273(16) 0.410939(10) 0.03974(7) Uani 1 1 d . . .
F1 F 0.6159(2) 0.9689(2) 0.47526(10) 0.0693(8) Uani 1 1 d . . .
N1 N 0.33396(18) 0.83336(18) 0.46427(10) 0.0319(6) Uani 1 1 d . . .
C1 C 0.2569(2) 0.7980(3) 0.48896(14) 0.0430(9) Uani 1 1 d . . .
H1A H 0.2590 0.8352 0.5126 0.064 Uiso 1 1 calc R . .
H1B H 0.2462 0.7483 0.5038 0.064 Uiso 1 1 calc R . .
H1C H 0.2144 0.7872 0.4669 0.064 Uiso 1 1 calc R . .
Cl1S Cl 0.45543(15) 0.11607(11) 0.40380(9) 0.1251(9) Uani 1 1 d . . .
C1S C 0.4523(4) 0.1933(3) 0.37511(19) 0.0659(14) Uani 1 1 d . . .
H1S1 H 0.4487 0.1834 0.3414 0.079 Uiso 1 1 calc R . .
H1S2 H 0.4044 0.1949 0.3848 0.079 Uiso 1 1 calc R . .
S2 S 0.3333 0.6667 0.36818(5) 0.0284(3) Uani 1 3 d S . .
Cl2S Cl 0.53599(11) 0.28391(9) 0.38694(5) 0.0790(4) Uani 1 1 d . . .
F2 F 0.6080(2) 0.95062(19) 0.34692(9) 0.0693(8) Uani 1 1 d . . .
N2 N 0.32104(19) 0.82742(18) 0.36695(10) 0.0332(6) Uani 1 1 d . . .
C2 C 0.3982(2) 0.8556(3) 0.49906(13) 0.0397(8) Uani 1 1 d . . .
H2A H 0.3966 0.8924 0.5216 0.060 Uiso 1 1 calc R . .
H2B H 0.4498 0.8812 0.4834 0.060 Uiso 1 1 calc R . .
H2C H 0.3904 0.8077 0.5150 0.060 Uiso 1 1 calc R . .
C2S C 0.2366(5) 1.0414(4) 0.4725(2) 0.088(2) Uani 1 1 d . . .
H2S1 H 0.2080 1.0364 0.5018 0.106 Uiso 1 1 calc R . .
H2S2 H 0.2874 1.0441 0.4803 0.106 Uiso 1 1 calc R . .
Cl3S Cl 0.17961(11) 0.95687(11) 0.43871(6) 0.0826(4) Uani 1 1 d . . .
C3 C 0.3487(3) 0.9053(2) 0.43798(14) 0.0438(9) Uani 1 1 d . . .
H5A H 0.4061 0.9383 0.4310 0.053 Uiso 1 1 calc R . .
H5B H 0.3327 0.9374 0.4568 0.053 Uiso 1 1 calc R . .
F3 F 0.55209(17) 1.01093(16) 0.40869(11) 0.0604(7) Uani 1 1 d . . .
C3S C 0.361(7) 0.657(10) 0.1849(10) 0.156(11) Uani 0.17 1 d PD A -1
H3SA H 0.3678 0.6099 0.1829 0.187 Uiso 0.17 1 calc PR A -1
H3SB H 0.4126 0.7036 0.1771 0.187 Uiso 0.17 1 calc PR A -1
Cl4S Cl 0.25636(12) 1.12799(10) 0.44564(6) 0.0894(5) Uani 1 1 d . . .
C4 C 0.3020(3) 0.8808(3) 0.39366(14) 0.0456(9) Uani 1 1 d . . .
H3A H 0.2445 0.8531 0.4007 0.055 Uiso 1 1 calc R . .
H3B H 0.3149 0.9285 0.3750 0.055 Uiso 1 1 calc R . .
F4 F 0.67173(18) 0.90857(18) 0.41446(12) 0.0676(8) Uani 1 1 d . . .
C5 C 0.3965(3) 0.8729(3) 0.34123(15) 0.0467(10) Uani 1 1 d . . .
H6A H 0.3909 0.9064 0.3180 0.070 Uiso 1 1 calc R . .
H6B H 0.4096 0.8359 0.3258 0.070 Uiso 1 1 calc R . .
H6C H 0.4392 0.9063 0.3628 0.070 Uiso 1 1 calc R . .
F5 F 0.70621(17) 1.05903(18) 0.40693(15) 0.0836(11) Uani 1 1 d . . .
Cl5S Cl 0.344(2) 0.6666(19) 0.2419(5) 0.155(11) Uani 0.17 1 d PD A -1
C6 C 0.2575(2) 0.7819(2) 0.33256(13) 0.0420(9) Uani 1 1 d . . .
H4A H 0.2554 0.8186 0.3102 0.063 Uiso 1 1 calc R . .
H4B H 0.2063 0.7526 0.3484 0.063 Uiso 1 1 calc R . .
H4C H 0.2689 0.7444 0.3164 0.063 Uiso 1 1 calc R . .
F6 F 0.51930(14) 0.86168(14) 0.41501(8) 0.0449(5) Uani 1 1 d . . .
Cl6S Cl 0.2973(14) 0.647(3) 0.1412(7) 0.156(11) Uani 0.17 1 d PD A -1
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
Cu1 N1 2.027(3) . ?
Cu1 N2 2.028(3) . ?
Cu1 S1 2.2467(9) . ?
Cu1 S2 2.2479(9) . ?
S1 Cu1 2.2467(9) 2_665 ?
S1 Cu1 2.2467(9) 3_565 ?
Sb1 F5 1.859(3) . ?
Sb1 F2 1.860(3) . ?
Sb1 F1 1.865(3) . ?
Sb1 F4 1.873(3) . ?
Sb1 F3 1.874(3) . ?
Sb1 F6 1.890(2) . ?
N1 C1 1.483(5) . ?
N1 C3 1.489(5) . ?
N1 C2 1.490(5) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
Cl1S C1S 1.743(5) . ?
C1S Cl2S 1.733(6) . ?
C1S H1S1 0.9900 . ?
C1S H1S2 0.9900 . ?
S2 Cu1 2.2479(9) 2_665 ?
S2 Cu1 2.2479(9) 3_565 ?
N2 C5 1.481(5) . ?
N2 C4 1.483(5) . ?
N2 C6 1.485(5) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C2S Cl4S 1.714(6) . ?
C2S Cl3S 1.750(6) . ?
C2S H2S1 0.9900 . ?
C2S H2S2 0.9900 . ?
C3 C4 1.505(6) . ?
C3 H5A 0.9900 . ?
C3 H5B 0.9900 . ?
C3S Cl5S 1.71(5) . ?
C3S Cl6S 1.71(5) . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C4 H3A 0.9900 . ?
C4 H3B 0.9900 . ?
C5 H6A 0.9800 . ?
C5 H6B 0.9800 . ?
C5 H6C 0.9800 . ?
C6 H4A 0.9800 . ?
C6 H4B 0.9800 . ?
C6 H4C 0.9800 . ?
