#------------------------------------------------------------------------------
#$Date: 2016-03-21 16:46:47 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178754 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/08/4100867.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_4100867
loop_
_publ_author_name
'Arthur J. Esswein'
'Adam S. Veige'
'Daniel G.Nocera'
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_sum            'C39 H42 Cl2 F36 Ir2 O12 P6'
_chemical_formula_weight         2027.85
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 110.416(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.408(2)
_cell_length_b                   17.8402(16)
_cell_length_c                   15.7183(14)
_cell_measurement_temperature    100(2)
_cell_volume                     6414.5(10)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    2.100
_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      'C c'
_cod_database_code               4100867
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, 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
Ir1 Ir 0.477583(8) 0.164658(10) 1.052450(11) 0.01270(5) Uani 1 1 d . . .
Ir2 Ir 0.522130(10) 0.248857(11) 0.946841(13) 0.01339(5) Uani 1 1 d . . .
Cl1 Cl 0.47792(6) 0.08054(7) 1.17780(9) 0.0171(3) Uani 1 1 d . . .
Cl2 Cl 0.58538(6) 0.17187(7) 1.07108(9) 0.0164(2) Uani 1 1 d . . .
P1 P 0.47493(6) 0.05876(8) 0.96262(10) 0.0156(3) Uani 1 1 d . . .
P2 P 0.38897(6) 0.19958(8) 0.97274(9) 0.0135(3) Uani 1 1 d . A .
P3 P 0.49521(6) 0.26093(8) 1.15529(10) 0.0139(3) Uani 1 1 d . . .
P4 P 0.51906(6) 0.15090(8) 0.84850(10) 0.0154(3) Uani 1 1 d . . .
P5 P 0.43716(6) 0.29198(8) 0.86032(9) 0.0148(3) Uani 1 1 d . A .
P6 P 0.54213(6) 0.34987(8) 1.03985(10) 0.0147(3) Uani 1 1 d . . .
O1 O 0.50173(17) -0.0161(2) 1.0227(3) 0.0187(8) Uani 1 1 d . . .
O2 O 0.40917(17) 0.0250(2) 0.9181(3) 0.0183(8) Uani 1 1 d . . .
O3 O 0.33325(17) 0.1461(2) 0.9533(3) 0.0179(8) Uani 1 1 d . . .
O4 O 0.36686(17) 0.2765(2) 1.0078(3) 0.0187(8) Uani 1 1 d . . .
O5 O 0.44915(18) 0.2663(2) 1.2063(3) 0.0181(8) Uani 1 1 d . . .
O6 O 0.55800(19) 0.2604(2) 1.2355(3) 0.0178(9) Uani 1 1 d . . .
O7 O 0.57544(17) 0.1447(2) 0.8166(3) 0.0201(8) Uani 1 1 d . . .
O8 O 0.47316(18) 0.1702(2) 0.7480(3) 0.0185(8) Uani 1 1 d . . .
O9 O 0.42071(17) 0.3109(2) 0.7546(3) 0.0178(8) Uani 1 1 d . . .
O10 O 0.42087(16) 0.3689(2) 0.9008(3) 0.0179(8) Uani 1 1 d . . .
O11 O 0.53527(18) 0.4280(2) 0.9850(3) 0.0192(8) Uani 1 1 d . . .
O12 O 0.60660(17) 0.3543(2) 1.1155(3) 0.0169(8) Uani 1 1 d . . .
C1 C 0.5081(3) 0.0653(3) 0.8842(4) 0.0197(12) Uani 1 1 d . . .
H1A H 0.5466 0.0402 0.9095 0.024 Uiso 1 1 calc R . .
H1B H 0.4845 0.0361 0.8303 0.024 Uiso 1 1 calc R . .
C2 C 0.3778(2) 0.2286(3) 0.8570(4) 0.0162(11) Uani 1 1 d . . .
H2A H 0.3397 0.2544 0.8306 0.019 Uiso 1 1 calc R A .
H2B H 0.3778 0.1843 0.8191 0.019 Uiso 1 1 calc R . .
C3 C 0.5009(3) 0.3564(3) 1.1153(4) 0.0167(11) Uani 1 1 d . . .
H3A H 0.4615 0.3772 1.0827 0.020 Uiso 1 1 calc R . .
H3B H 0.5212 0.3896 1.1672 0.020 Uiso 1 1 calc R . .
C4 C 0.5632(3) -0.0251(3) 1.0652(4) 0.0233(12) Uani 1 1 d . . .
H4A H 0.5746 -0.0192 1.1318 0.028 Uiso 1 1 calc R . .
H4B H 0.5841 0.0132 1.0426 0.028 Uiso 1 1 calc R . .
C5 C 0.5783(3) -0.1024(4) 1.0426(4) 0.0236(13) Uani 1 1 d . . .
C7 C 0.3445(3) -0.0351(4) 0.7878(4) 0.0272(13) Uani 1 1 d . . .
C8 C 0.3303(2) 0.0863(3) 1.0128(4) 0.0193(11) Uani 1 1 d . . .
H8A H 0.3522 0.0999 1.0767 0.023 Uiso 1 1 calc R . .
H8B H 0.3476 0.0400 0.9981 0.023 Uiso 1 1 calc R . .
C9 C 0.2667(3) 0.0742(3) 0.9988(4) 0.0221(12) Uani 1 1 d . . .
C10 C 0.3253(3) 0.2741(3) 1.0532(4) 0.0206(12) Uani 1 1 d . . .
H10A H 0.3417 0.2469 1.1115 0.025 Uiso 1 1 calc R . .
H10B H 0.2892 0.2482 1.0150 0.025 Uiso 1 1 calc R . .
C11 C 0.3121(3) 0.3542(4) 1.0696(4) 0.0262(13) Uani 1 1 d . . .
C12 C 0.4593(3) 0.3142(3) 1.2845(4) 0.0218(12) Uani 1 1 d . . .
H12A H 0.4415 0.3641 1.2653 0.026 Uiso 1 1 calc R . .
H12B H 0.5018 0.3208 1.3169 0.026 Uiso 1 1 calc R . .
C13 C 0.4320(3) 0.2774(4) 1.3447(5) 0.0310(15) Uani 1 1 d . . .
C14 C 0.5862(2) 0.1962(3) 1.2866(4) 0.0202(11) Uani 1 1 d . . .
H14A H 0.6027 0.1641 1.2500 0.024 Uiso 1 1 calc R . .
H14B H 0.5581 0.1661 1.3049 0.024 Uiso 1 1 calc R . .
C15 C 0.6337(3) 0.2255(4) 1.3682(4) 0.0210(12) Uani 1 1 d . . .
C16 C 0.6316(3) 0.1305(4) 0.8797(4) 0.0318(15) Uani 1 1 d . . .
H16A H 0.6291 0.1174 0.9394 0.038 Uiso 1 1 calc R . .
H16B H 0.6564 0.1757 0.8873 0.038 Uiso 1 1 calc R . .
C17 C 0.6579(3) 0.0658(5) 0.8439(5) 0.0371(18) Uani 1 1 d . . .
C18 C 0.4535(3) 0.1129(3) 0.6811(4) 0.0218(12) Uani 1 1 d . . .
H18A H 0.4413 0.0680 0.7071 0.026 Uiso 1 1 calc R . .
H18B H 0.4850 0.0984 0.6584 0.026 Uiso 1 1 calc R . .
C19 C 0.4028(3) 0.1449(3) 0.6061(4) 0.0230(12) Uani 1 1 d . . .
C22 C 0.3668(3) 0.4076(3) 0.8584(4) 0.0207(12) Uani 1 1 d . A .
H22A H 0.3353 0.3844 0.8757 0.025 Uiso 1 1 calc R . .
H22B H 0.3554 0.4058 0.7915 0.025 Uiso 1 1 calc R . .
C23 C 0.3772(3) 0.4875(4) 0.8919(5) 0.0315(14) Uani 1 1 d . . .
C24 C 0.5501(3) 0.4981(3) 1.0299(4) 0.0256(13) Uani 1 1 d . . .
H24A H 0.5760 0.4906 1.0937 0.031 Uiso 1 1 calc R . .
H24B H 0.5144 0.5246 1.0297 0.031 Uiso 1 1 calc R . .
C25 C 0.5812(3) 0.5432(4) 0.9790(5) 0.0342(15) Uani 1 1 d . . .
C26 C 0.6570(2) 0.3454(3) 1.0896(4) 0.0192(11) Uani 1 1 d . . .
H26A H 0.6497 0.3673 1.0288 0.023 Uiso 1 1 calc R . .
H26B H 0.6664 0.2916 1.0877 0.023 Uiso 1 1 calc R . .
C27 C 0.7062(3) 0.3854(3) 1.1594(4) 0.0235(12) Uani 1 1 d . . .
C20A C 0.4640(3) 0.3360(4) 0.7197(5) 0.0361(17) Uani 0.548(11) 1 d P A 1
H20A H 0.4577 0.3109 0.6610 0.043 Uiso 0.548(11) 1 calc PR A 1
H20B H 0.5029 0.3209 0.7621 0.043 Uiso 0.548(11) 1 calc PR A 1
C21A C 0.4636(8) 0.4172(8) 0.7063(13) 0.035(3) Uani 0.548(11) 1 d P A 1
C20B C 0.4640(3) 0.3360(4) 0.7197(5) 0.0361(17) Uani 0.452(11) 1 d P A 2
H20C H 0.4741 0.2953 0.6850 0.043 Uiso 0.452(11) 1 calc PR A 2
H20D H 0.4998 0.3509 0.7701 0.043 Uiso 0.452(11) 1 calc PR A 2
C21B C 0.4394(10) 0.4023(10) 0.6586(15) 0.031(4) Uani 0.452(11) 1 d P A 2
F1 F 0.5534(2) -0.1563(2) 1.0747(3) 0.0425(11) Uani 1 1 d . . .
F2 F 0.56160(19) -0.1119(2) 0.9526(3) 0.0393(10) Uani 1 1 d . . .
F3 F 0.63633(16) -0.1130(2) 1.0764(3) 0.0328(9) Uani 1 1 d . . .
F4 F 0.33268(18) -0.0978(2) 0.7380(3) 0.0363(9) Uani 1 1 d . . .
F5 F 0.3454(2) 0.0217(2) 0.7325(3) 0.0426(10) Uani 1 1 d . . .
F6 F 0.29939(18) -0.0225(3) 0.8157(3) 0.0449(11) Uani 1 1 d . . .
F7 F 0.23432(18) 0.0619(3) 0.9128(3) 0.0362(10) Uani 1 1 d . . .
F8 F 0.26140(17) 0.0140(2) 1.0464(3) 0.0320(9) Uani 1 1 d . . .
F9 F 0.24241(17) 0.1324(2) 1.0265(3) 0.0389(10) Uani 1 1 d . . .
F10 F 0.35992(17) 0.3922(2) 1.1192(3) 0.0320(9) Uani 1 1 d . . .
F11 F 0.27433(19) 0.3559(2) 1.1145(3) 0.0401(10) Uani 1 1 d . . .
F12 F 0.28767(17) 0.3931(2) 0.9930(3) 0.0321(8) Uani 1 1 d . . .
F13 F 0.4548(3) 0.2096(2) 1.3726(3) 0.0589(15) Uani 1 1 d . . .
F14 F 0.4405(2) 0.3186(2) 1.4192(3) 0.0429(11) Uani 1 1 d . . .
F15 F 0.3748(2) 0.2671(3) 1.3045(4) 0.0635(15) Uani 1 1 d . . .
F16 F 0.61308(19) 0.2633(2) 1.4238(3) 0.0342(9) Uani 1 1 d . . .
F17 F 0.66605(18) 0.1687(2) 1.4155(3) 0.0337(9) Uani 1 1 d . . .
F18 F 0.67015(18) 0.2718(3) 1.3469(3) 0.0415(10) Uani 1 1 d . . .
F19 F 0.7130(2) 0.0542(4) 0.8968(3) 0.0719(18) Uani 1 1 d . . .
F20 F 0.65929(18) 0.0801(3) 0.7625(3) 0.0410(10) Uani 1 1 d . . .
F21 F 0.6275(3) 0.0026(3) 0.8368(4) 0.0652(16) Uani 1 1 d . . .
F22 F 0.41744(19) 0.1993(2) 0.5604(3) 0.0395(10) Uani 1 1 d . . .
F23 F 0.36143(17) 0.1728(2) 0.6345(3) 0.0357(10) Uani 1 1 d . . .
F24 F 0.3764(2) 0.0909(2) 0.5447(3) 0.0373(10) Uani 1 1 d . . .
F28 F 0.39746(19) 0.4902(2) 0.9833(3) 0.0415(10) Uani 1 1 d . A .
F29 F 0.32791(19) 0.5264(2) 0.8627(3) 0.0473(11) Uani 1 1 d . A .
F30 F 0.4161(2) 0.5226(2) 0.8642(3) 0.0470(11) Uani 1 1 d . A .
F31 F 0.5467(2) 0.5565(3) 0.8931(3) 0.0532(13) Uani 1 1 d . . .
F32 F 0.5971(3) 0.6100(3) 1.0196(4) 0.0724(17) Uani 1 1 d . . .
F33 F 0.62900(18) 0.5100(3) 0.9761(3) 0.0450(11) Uani 1 1 d . . .
F34 F 0.69491(17) 0.4578(2) 1.1663(3) 0.0319(9) Uani 1 1 d . . .
F35 F 0.75412(15) 0.3804(2) 1.1373(3) 0.0313(8) Uani 1 1 d . . .
F36 F 0.71950(17) 0.3555(2) 1.2425(3) 0.0335(9) Uani 1 1 d . . .
F25A F 0.4847(5) 0.4490(5) 0.7862(7) 0.063(3) Uani 0.548(11) 1 d P A 1
F26A F 0.4969(13) 0.4345(13) 0.6601(18) 0.061(7) Uani 0.548(11) 1 d PU A 1
F27A F 0.4125(18) 0.4443(16) 0.664(2) 0.063(8) Uani 0.548(11) 1 d P A 1
F25B F 0.4020(5) 0.3723(6) 0.5832(6) 0.051(3) Uani 0.452(11) 1 d P A 2
F26B F 0.4848(17) 0.434(2) 0.635(2) 0.073(10) Uani 0.452(11) 1 d PU A 2
F27B F 0.413(3) 0.457(2) 0.682(3) 0.074(11) Uani 0.452(11) 1 d P A 2
C1S C 0.2199(3) 0.4044(4) 0.7270(5) 0.0338(15) Uani 1 1 d . . .
H1S H 0.2023 0.4161 0.7704 0.041 Uiso 1 1 calc R . .
C2S C 0.2349(3) 0.3313(4) 0.7169(5) 0.0303(14) Uani 1 1 d . . .
H2S H 0.2272 0.2928 0.7529 0.036 Uiso 1 1 calc R . .
C3S C 0.2613(3) 0.3139(4) 0.6540(5) 0.0318(15) Uani 1 1 d . . .
H3S H 0.2723 0.2637 0.6477 0.038 Uiso 1 1 calc R . .
C4S C 0.2716(4) 0.3690(5) 0.6014(5) 0.0412(18) Uani 1 1 d . . .
H4S H 0.2893 0.3573 0.5580 0.049 Uiso 1 1 calc R . .
C5S C 0.2557(4) 0.4434(4) 0.6116(5) 0.0415(18) Uani 1 1 d . . .
H5S H 0.2625 0.4821 0.5748 0.050 Uiso 1 1 calc R . .
C6S C 0.2303(3) 0.4599(4) 0.6751(5) 0.0390(18) Uani 1 1 d . . .
H6S H 0.2200 0.5102 0.6828 0.047 Uiso 1 1 calc R . .
C7S C 0.6813(7) 0.2737(9) 0.7389(8) 0.092(4) Uani 1 1 d . . .
H7S H 0.6639 0.2518 0.6806 0.110 Uiso 1 1 calc R . .
C8S C 0.6543(7) 0.3322(8) 0.7628(10) 0.097(4) Uani 1 1 d . . .
H8S H 0.6178 0.3496 0.7221 0.116 Uiso 1 1 calc R . .
C9S C 0.6805(7) 0.3679(8) 0.8488(10) 0.090(4) Uani 1 1 d . . .
H9S H 0.6629 0.4100 0.8659 0.108 Uiso 1 1 calc R . .
C10S C 0.7323(6) 0.3386(8) 0.9055(9) 0.083(4) Uani 1 1 d . . .
H10S H 0.7498 0.3602 0.9640 0.100 Uiso 1 1 calc R . .
C11S C 0.7591(6) 0.2819(9) 0.8829(9) 0.088(4) Uani 1 1 d . . .
H11S H 0.7958 0.2654 0.9241 0.105 Uiso 1 1 calc R . .
C12S C 0.7339(6) 0.2447(8) 0.7973(11) 0.091(5) Uani 1 1 d . . .
H12S H 0.7521 0.2026 0.7813 0.109 Uiso 1 1 calc R . .
C6 C 0.4011(3) -0.0418(3) 0.8644(4) 0.0188(11) Uani 1 1 d . . .
H6A H 0.4005 -0.0862 0.9018 0.023 Uiso 1 1 calc R . .
H6B H 0.4335 -0.0476 0.8408 0.023 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 P2 2.1784(14) . ?
Ir1 P3 2.2940(14) . ?
Ir1 P1 2.3459(14) . ?
Ir1 Cl1 2.4745(13) . ?
Ir1 Cl2 2.5471(13) . ?
Ir1 Ir2 2.7301(3) . ?
Ir2 P5 2.1851(14) . ?
Ir2 P6 2.2639(14) . ?
Ir2 P4 2.3168(15) . ?
Ir2 Cl2 2.4453(13) . ?
P1 O2 1.627(4) . ?
P1 O1 1.636(4) . ?
P1 C1 1.698(6) . ?
P2 O3 1.601(4) . ?
P2 O4 1.639(4) . ?
P2 C2 1.818(6) . ?
P3 O5 1.596(4) . ?
P3 O6 1.610(4) . ?
P3 C3 1.838(6) . ?
P4 O8 1.623(4) . ?
P4 O7 1.624(4) . ?
P4 C1 1.681(6) . ?
P5 O9 1.603(4) . ?
P5 O10 1.620(4) . ?
P5 C2 1.825(6) . ?
P6 O12 1.610(4) . ?
P6 O11 1.616(4) . ?
P6 C3 1.806(6) . ?
O1 C4 1.422(7) . ?
O2 C6 1.432(6) . ?
O3 C8 1.437(6) . ?
O4 C10 1.430(6) . ?
O5 C12 1.445(7) . ?
O6 C14 1.430(7) . ?
O7 C16 1.406(7) . ?
O8 C18 1.424(6) . ?
O9 C20A 1.421(7) . ?
O10 C22 1.432(7) . ?
O11 C24 1.419(7) . ?
O12 C26 1.433(7) . ?
C4 C5 1.503(8) . ?
C5 F1 1.328(7) . ?
C5 F2 1.339(7) . ?
C5 F3 1.340(7) . ?
C7 F4 1.338(7) . ?
C7 F6 1.338(7) . ?
C7 F5 1.341(8) . ?
C7 C6 1.486(8) . ?
C8 C9 1.507(8) . ?
C9 F7 1.324(7) . ?
C9 F8 1.340(6) . ?
C9 F9 1.341(7) . ?
C10 C11 1.507(8) . ?
C11 F12 1.337(7) . ?
C11 F11 1.341(7) . ?
C11 F10 1.341(8) . ?
C12 C13 1.486(9) . ?
C13 F15 1.329(9) . ?
C13 F14 1.338(7) . ?
C13 F13 1.339(8) . ?
C14 C15 1.492(8) . ?
C15 F16 1.333(7) . ?
C15 F18 1.340(7) . ?
C15 F17 1.340(7) . ?
C16 C17 1.521(9) . ?
C17 F20 1.317(8) . ?
C17 F19 1.328(8) . ?
C17 F21 1.332(10) . ?
C18 C19 1.494(9) . ?
C19 F22 1.328(7) . ?
C19 F23 1.333(7) . ?
C19 F24 1.357(7) . ?
C22 C23 1.510(8) . ?
C23 F29 1.323(8) . ?
C23 F30 1.332(8) . ?
C23 F28 1.348(8) . ?
C24 C25 1.513(9) . ?
C25 F33 1.324(8) . ?
C25 F31 1.340(9) . ?
C25 F32 1.343(9) . ?
C26 C27 1.495(8) . ?
C27 F34 1.334(7) . ?
C27 F35 1.335(7) . ?
C27 F36 1.341(7) . ?
C20A C21A 1.464(15) . ?
C21A F27A 1.29(4) . ?
C21A F26A 1.30(3) . ?
C21A F25A 1.31(2) . ?
C21B F27B 1.29(4) . ?
C21B F25B 1.33(3) . ?
C21B F26B 1.41(4) . ?
C1S C6S 1.362(11) . ?
C1S C2S 1.377(9) . ?
C2S C3S 1.392(10) . ?
C3S C4S 1.363(11) . ?
C4S C5S 1.407(11) . ?
C5S C6S 1.379(11) . ?
C7S C8S 1.356(19) . ?
C7S C12S 1.39(2) . ?
C8S C9S 1.427(18) . ?
C9S C10S 1.371(19) . ?
C10S C11S 1.319(18) . ?
C11S C12S 1.432(18) . ?
