#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/16/4061626.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_4061626
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om050448e
_journal_year                    2005
_chemical_formula_sum            'C36 H59 F6 Ir N4 O9 S4'
_chemical_formula_weight         1126.31
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                101.934(1)
_cell_angle_beta                 95.489(1)
_cell_angle_gamma                103.635(1)
_cell_formula_units_Z            2
_cell_length_a                   11.892(1)
_cell_length_b                   14.532(1)
_cell_length_c                   15.385(1)
_cell_measurement_temperature    293(2)
_cell_volume                     2498.6(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.497
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_database_code               4061626
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Ir1 Ir 0.640718(17) 0.228085(14) 0.316224(14) 0.04343(8) Uani 1 1 d . . .
S1 S 0.46523(11) 0.22864(9) 0.37563(9) 0.0475(3) Uani 1 1 d . . .
S2 S 0.69066(12) 0.39814(9) 0.37420(8) 0.0467(3) Uani 1 1 d . . .
N1 N 0.2359(4) 0.1675(3) 0.2990(3) 0.0552(11) Uani 1 1 d . . .
C2 C 0.3464(4) 0.2010(4) 0.2882(3) 0.0457(12) Uani 1 1 d . . .
N3 N 0.3553(4) 0.2076(3) 0.2047(3) 0.0489(10) Uani 1 1 d . . .
C4 C 0.2426(5) 0.1770(4) 0.1599(4) 0.0561(14) Uani 1 1 d . . .
C5 C 0.1702(5) 0.1516(4) 0.2187(4) 0.0635(16) Uani 1 1 d . . .
H5 H 0.0892 0.1275 0.2058 0.080 Uiso 1 1 calc R . .
C6 C 0.1937(5) 0.1499(5) 0.3818(4) 0.082(2) Uani 1 1 d . . .
H6A H 0.2360 0.1101 0.4064 0.080 Uiso 1 1 calc R . .
H6B H 0.1118 0.1171 0.3689 0.080 Uiso 1 1 calc R . .
H6C H 0.2057 0.2110 0.4245 0.080 Uiso 1 1 calc R . .
C7 C 0.2160(6) 0.1676(5) 0.0604(4) 0.0687(17) Uani 1 1 d . . .
C8 C 0.2950(9) 0.2468(7) 0.0343(5) 0.142(4) Uani 1 1 d . . .
H8A H 0.2941 0.3079 0.0722 0.080 Uiso 1 1 calc R . .
H8B H 0.2701 0.2459 -0.0271 0.080 Uiso 1 1 calc R . .
H8C H 0.3730 0.2387 0.0406 0.080 Uiso 1 1 calc R . .
C9 C 0.0913(8) 0.1643(8) 0.0335(6) 0.157(4) Uani 1 1 d . . .
H9A H 0.0417 0.1061 0.0435 0.080 Uiso 1 1 calc R . .
H9B H 0.0781 0.1643 -0.0290 0.080 Uiso 1 1 calc R . .
H9C H 0.0735 0.2203 0.0687 0.080 Uiso 1 1 calc R . .
C10 C 0.2401(11) 0.0789(6) 0.0098(5) 0.157(5) Uani 1 1 d . . .
H10A H 0.3208 0.0808 0.0259 0.080 Uiso 1 1 calc R . .
H10B H 0.2244 0.0749 -0.0535 0.080 Uiso 1 1 calc R . .
H10C H 0.1910 0.0228 0.0237 0.080 Uiso 1 1 calc R . .
N1' N 0.8279(4) 0.5398(3) 0.3102(3) 0.0560(11) Uani 1 1 d . . .
C2' C 0.7447(5) 0.4545(4) 0.2904(4) 0.0497(13) Uani 1 1 d . . .
N3' N 0.7136(4) 0.4187(3) 0.2033(3) 0.0540(11) Uani 1 1 d . . .
C4' C 0.7805(5) 0.4860(5) 0.1653(4) 0.0625(16) Uani 1 1 d . . .
C5' C 0.8498(5) 0.5599(4) 0.2311(4) 0.0662(16) Uani 1 1 d . . .
H5' H 0.9027 0.6147 0.2230 0.080 Uiso 1 1 calc R . .
C6' C 0.8836(6) 0.6003(4) 0.4000(4) 0.0753(18) Uani 1 1 d . . .
H6'1 H 0.8348 0.6407 0.4230 0.080 Uiso 1 1 calc R . .
H6'2 H 0.9585 0.6406 0.3958 0.080 Uiso 1 1 calc R . .
H6'3 H 0.8939 0.5589 0.4397 0.080 Uiso 1 1 calc R . .
C7' C 0.7707(8) 0.4707(6) 0.0644(5) 0.092(2) Uani 1 1 d . . .
C8' C 0.7943(12) 0.3735(7) 0.0241(6) 0.181(6) Uani 1 1 d . . .
H8'1 H 0.8632 0.3674 0.0579 0.080 Uiso 1 1 calc R . .
H8'2 H 0.8059 0.3705 -0.0372 0.080 Uiso 1 1 calc R . .
H8'3 H 0.7286 0.3213 0.0262 0.080 Uiso 1 1 calc R . .
C9' C 0.6510(9) 0.4715(8) 0.0249(5) 0.148(4) Uani 1 1 d . . .
H9'1 H 0.5934 0.4218 0.0407 0.080 Uiso 1 1 calc R . .
H9'2 H 0.6452 0.4593 -0.0394 0.080 Uiso 1 1 calc R . .
H9'3 H 0.6376 0.5340 0.0480 0.080 Uiso 1 1 calc R . .
C10' C 0.8641(8) 0.5529(7) 0.0421(6) 0.137(4) Uani 1 1 d . . .
H10D H 0.8558 0.6150 0.0726 0.080 Uiso 1 1 calc R . .
H10E H 0.8536 0.5474 -0.0215 0.080 Uiso 1 1 calc R . .
H10F H 0.9408 0.5471 0.0615 0.080 Uiso 1 1 calc R . .
C11 C 0.4791(5) 0.3557(4) 0.4266(4) 0.0564(14) Uani 1 1 d . . .
H11A H 0.4018 0.3663 0.4283 0.080 Uiso 1 1 calc R . .
H11B H 0.5187 0.3715 0.4880 0.080 Uiso 1 1 calc R . .
C12 C 0.5465(5) 0.4218(4) 0.3756(4) 0.0538(14) Uani 1 1 d . . .
H12A H 0.5544 0.4894 0.4048 0.080 Uiso 1 1 calc R . .
H12B H 0.5062 0.4088 0.3148 0.080 Uiso 1 1 calc R . .
C13 C 0.7638(6) 0.1546(5) 0.2562(5) 0.076(2) Uani 1 1 d . . .
C14 C 0.8150(5) 0.2105(4) 0.3408(5) 0.0694(18) Uani 1 1 d . . .
C15 C 0.7495(6) 0.1805(4) 0.4069(4) 0.0669(16) Uani 1 1 d . . .
C16 C 0.6582(5) 0.0984(4) 0.3597(5) 0.0606(15) Uani 1 1 d . . .
C17 C 0.6597(6) 0.0816(4) 0.2679(5) 0.0704(18) Uani 1 1 d . . .
C18 C 0.8029(8) 0.1592(6) 0.1697(6) 0.121(3) Uani 1 1 d . . .
H18A H 0.8636 0.2181 0.1766 0.080 Uiso 1 1 calc R . .
H18B H 0.7382 0.1585 0.1269 0.080 Uiso 1 1 calc R . .
H18C H 0.8326 0.1040 0.1486 0.080 Uiso 1 1 calc R . .
C19 C 0.9248(6) 0.2902(6) 0.3600(7) 0.127(3) Uani 1 1 d . . .
H19A H 0.9908 0.2636 0.3676 0.080 Uiso 1 1 calc R . .
H19B H 0.9245 0.3369 0.4141 0.080 Uiso 1 1 calc R . .
H19C H 0.9302 0.3215 0.3109 0.080 Uiso 1 1 calc R . .
C20 C 0.7824(7) 0.2143(5) 0.5070(5) 0.101(2) Uani 1 1 d . . .
H20A H 0.7142 0.1973 0.5350 0.080 Uiso 1 1 calc R . .
H20B H 0.8141 0.2838 0.5233 0.080 Uiso 1 1 calc R . .
H20C H 0.8399 0.1836 0.5269 0.080 Uiso 1 1 calc R . .
C21 C 0.5745(7) 0.0391(5) 0.4084(6) 0.105(3) Uani 1 1 d . . .
H21A H 0.5006 0.0101 0.3700 0.080 Uiso 1 1 calc R . .
H21B H 0.5634 0.0808 0.4622 0.080 Uiso 1 1 calc R . .
H21C H 0.6065 -0.0113 0.4237 0.080 Uiso 1 1 calc R . .
C22 C 0.5784(7) 0.0063(5) 0.1947(6) 0.112(3) Uani 1 1 d . . .
H22A H 0.6138 -0.0458 0.1750 0.080 Uiso 1 1 calc R . .
H22B H 0.5617 0.0344 0.1454 0.080 Uiso 1 1 calc R . .
H22C H 0.5070 -0.0188 0.2163 0.080 Uiso 1 1 calc R . .
O7 O 0.5735(3) 0.2445(2) 0.1881(2) 0.0502(8) Uani 1 1 d . . .
H7A H 0.4964 0.2240 0.1516 0.080 Uiso 1 1 d R . .
H7B H 0.6314 0.3004 0.1800 0.080 Uiso 1 1 d R . .
S3 S 0.77913(15) 0.50663(14) 0.62747(11) 0.0740(5) Uani 1 1 d . . .
O1 O 0.8798(5) 0.4788(4) 0.6028(4) 0.1156(19) Uani 1 1 d . . .
O2 O 0.6718(5) 0.4353(5) 0.6025(4) 0.143(3) Uani 1 1 d . . .
O3 O 0.7792(5) 0.6009(5) 0.6130(4) 0.130(2) Uani 1 1 d . . .
C23 C 0.8027(9) 0.5294(7) 0.7469(6) 0.106(3) Uani 1 1 d . . .
F1 F 0.7137(6) 0.5616(5) 0.7786(4) 0.175(3) Uani 1 1 d . . .
F2 F 0.8970(6) 0.5978(5) 0.7838(4) 0.173(3) Uani 1 1 d . . .
F3 F 0.8045(8) 0.4551(5) 0.7764(4) 0.198(3) Uani 1 1 d . . .
S4 S 0.8698(2) 0.8978(2) 0.25451(16) 0.1088(7) Uani 1 1 d . . .
O4 O 0.7479(6) 0.8848(5) 0.2403(5) 0.169(3) Uani 1 1 d . . .
O5 O 0.9090(8) 0.8140(6) 0.2221(6) 0.205(4) Uani 1 1 d . . .
O6 O 0.9261(7) 0.9804(6) 0.2347(5) 0.191(4) Uani 1 1 d . . .
C24 C 0.9028(10) 0.9168(7) 0.3703(7) 0.112(3) Uani 1 1 d . . .
F4 F 1.0193(6) 0.9304(5) 0.3965(4) 0.170(3) Uani 1 1 d . . .
F5 F 0.8782(9) 0.9951(7) 0.4110(5) 0.240(5) Uani 1 1 d . . .
F6 F 0.8601(7) 0.8509(6) 0.4041(5) 0.220(4) Uani 1 1 d . . .
O8 O 0.3701(6) 0.3368(4) 0.6101(5) 0.121(2) Uani 1 1 d . . .
C25 C 0.4732(9) 0.2276(6) 0.6397(7) 0.135(4) Uani 1 1 d . . .
H25A H 0.4122 0.1681 0.6291 0.080 Uiso 1 1 calc R . .
H25B H 0.5337 0.2279 0.6859 0.080 Uiso 1 1 calc R . .
H25C H 0.5053 0.2320 0.5854 0.080 Uiso 1 1 calc R . .
C26 C 0.4252(8) 0.3102(6) 0.6681(7) 0.096(2) Uani 1 1 d . . .
C27 C 0.4296(9) 0.3541(7) 0.7575(8) 0.142(4) Uani 1 1 d . . .
H27A H 0.4822 0.4181 0.7716 0.080 Uiso 1 1 calc R . .
H27B H 0.4567 0.3157 0.7946 0.080 Uiso 1 1 calc R . .
H27C H 0.3528 0.3589 0.7685 0.080 Uiso 1 1 calc R . .
O9 O 0.3013(9) 0.9235(9) 0.3072(8) 0.235(6) Uani 1 1 d . . .
C28 C 0.1839(11) 0.7844(9) 0.2424(8) 0.196(7) Uani 1 1 d . . .
H28A H 0.2336 0.7423 0.2260 0.080 Uiso 1 1 calc R . .
H28B H 0.1120 0.7621 0.2010 0.080 Uiso 1 1 calc R . .
H28C H 0.1673 0.7834 0.3021 0.080 Uiso 1 1 calc R . .
C29 C 0.2379(11) 0.8754(8) 0.2397(15) 0.166(7) Uani 1 1 d . . .
C30 C 0.2230(14) 0.9098(10) 0.1657(11) 0.246(10) Uani 1 1 d . . .
H30A H 0.2953 0.9223 0.1418 0.080 Uiso 1 1 calc R . .
H30B H 0.1994 0.9691 0.1811 0.080 Uiso 1 1 calc R . .
H30C H 0.1637 0.8624 0.1214 0.080 Uiso 1 1 calc R . .
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
Ir1 O7 2.137(3) . ?
Ir1 C15 2.139(6) . ?
Ir1 C14 2.155(6) . ?
Ir1 C16 2.172(5) . ?
Ir1 C13 2.173(6) . ?
Ir1 C17 2.177(5) . ?
Ir1 S2 2.3560(13) . ?
Ir1 S1 2.3580(13) . ?
S1 C2 1.765(5) . ?
S1 C11 1.812(5) . ?
S2 C2' 1.758(5) . ?
S2 C12 1.828(5) . ?
N1 C2 1.329(6) . ?
N1 C5 1.343(7) . ?
N1 C6 1.461(7) . ?
C2 N3 1.320(6) . ?
N3 C4 1.373(6) . ?
C4 C5 1.354(8) . ?
C4 C7 1.504(8) . ?
C7 C8 1.457(10) . ?
C7 C10 1.468(9) . ?
C7 C9 1.488(10) . ?
C11 C12 1.500(7) . ?
C13 C14 1.379(9) . ?
C13 C18 1.461(9) . ?
C13 C17 1.480(9) . ?
N1' C5' 1.345(7) . ?
N1' C2' 1.348(6) . ?
N1' C6' 1.472(7) . ?
C2' N3' 1.316(6) . ?
N3' C4' 1.374(7) . ?
C4' C5' 1.353(8) . ?
C4' C7' 1.511(9) . ?
C7' C9' 1.497(11) . ?
C7' C8' 1.521(10) . ?
C7' C10' 1.547(10) . ?
C14 C15 1.417(9) . ?
C14 C19 1.485(9) . ?
C15 C16 1.418(8) . ?
C15 C20 1.499(9) . ?
C16 C17 1.385(9) . ?
C16 C21 1.517(9) . ?
C17 C22 1.477(9) . ?
S3 O2 1.403(5) . ?
S3 O1 1.412(5) . ?
S3 O3 1.433(5) . ?
S3 C23 1.781(9) . ?
C23 F3 1.258(10) . ?
C23 F2 1.299(9) . ?
C23 F1 1.348(10) . ?
S4 O6 1.340(6) . ?
S4 O4 1.406(6) . ?
S4 O5 1.418(7) . ?
S4 C24 1.736(10) . ?
C24 F6 1.214(9) . ?
C24 F5 1.292(10) . ?
C24 F4 1.361(11) . ?
O8 C26 1.236(9) . ?
C25 C26 1.453(11) . ?
C26 C27 1.382(11) . ?
O9 C29 1.198(18) . ?
C28 C29 1.339(14) . ?
C29 C30 1.35(2) . ?
