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The title compound, [Mo4Ir4(η5-C6H7)4(C20H28S)(CO)16]·0.5CH2Cl2, is a mixed-metal dicluster compound in which the cluster modules are linked by a bridging 2,5-bis(oct-1-ynyl)thiophene ligand. The cluster units each have butterfly metal core geometries, with Mo atoms at the wing-tip sites and Ir atoms at the hinge positions.
Supporting information
CCDC reference: 269830
Key indicators
- Single-crystal X-ray study
- T = 473 K
- Mean (C-C) = 0.011 Å
- Disorder in solvent or counterion
- R factor = 0.026
- wR factor = 0.034
- Data-to-parameter ratio = 11.7
checkCIF/PLATON results
No syntax errors found
Alert level A
PLAT220_ALERT_2_A Large Non-Solvent C Ueq(max)/Ueq(min) ... 5.00 Ratio
| Author Response: ...
C228 [Ueq 0.025] is rigidly bonded to heavy atoms Ir22, Mo21 and Mo22
so is
expected to be small; whereas C121 [Ueq 0.125] is at the end of a long
aliphatic chain and would be expected to be larger. It was thought
that Ueq
was not sufficiently large to warrant modelling this C over two sites.
|
Alert level B
PLAT222_ALERT_3_B Large Non-Solvent H Ueq(max)/Ueq(min) ... 4.17 Ratio
Alert level C
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings Differ .... ?
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ?
PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............ 0.25 Ratio
PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given ....... ?
PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C216
PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C217
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C122
PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors for C01
PLAT302_ALERT_4_C Anion/Solvent Disorder ......................... 50.00 Perc.
PLAT320_ALERT_2_C Check Hybridisation of C105 in Main Residue . ?
PLAT320_ALERT_2_C Check Hybridisation of C106 in Main Residue . ?
PLAT320_ALERT_2_C Check Hybridisation of C107 in Main Residue . ?
PLAT320_ALERT_2_C Check Hybridisation of C108 in Main Residue . ?
PLAT320_ALERT_2_C Check Hybridisation of C205 in Main Residue . ?
PLAT320_ALERT_2_C Check Hybridisation of C206 in Main Residue . ?
PLAT320_ALERT_2_C Check Hybridisation of C207 in Main Residue . ?
PLAT320_ALERT_2_C Check Hybridisation of C208 in Main Residue . ?
PLAT342_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 11
PLAT432_ALERT_2_C Short Inter X...Y Contact O106 .. C118 .. 3.01 Ang.
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 41
1 ALERT level A = In general: serious problem
1 ALERT level B = Potentially serious problem
20 ALERT level C = Check and explain
0 ALERT level G = General alerts; check
3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
13 ALERT type 2 Indicator that the structure model may be wrong or deficient
2 ALERT type 3 Indicator that the structure quality may be low
4 ALERT type 4 Improvement, methodology, query or suggestion
Data collection: COLLECT (Nonius, 1997); cell refinement: SCALEPACK (Otwinowski & Minor 1997); data reduction: DENZO (Otwinowski & Minor, 1997) and SCALEPACK; program(s) used to solve structure: DIRDIF92 PATTY (Beurskens et al., 1992); program(s) used to refine structure: TEXSAN (Molecular Structure Corporation, 1997); molecular graphics: program (reference?); software used to prepare material for publication: TEXSAN.
Crystal data top
[Mo4Ir4(C6H7)4(C20H28S)2(CO)16]·0.5CH2Cl2 | F(000) = 4228.00 |
Mr = 2260.26 | Dx = 2.300 Mg m−3 |
Monoclinic, P21/c | Mo Kα radiation, λ = 0.7107 Å |
Hall symbol: -P 2ybc | Cell parameters from 138312 reflections |
a = 9.9141 (2) Å | θ = 4.1–25.0° |
b = 43.1674 (8) Å | µ = 9.02 mm−1 |
c = 15.7682 (3) Å | T = 473 K |
β = 104.6701 (5)° | Block, red-brown |
V = 6528.3 (2) Å3 | 0.18 × 0.11 × 0.04 mm |
Z = 4 | |
Data collection top
Nonius KappaCCD diffractometer | 11612 independent reflections |
Radiation source: fine-focus sealed tube | 9300 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.057 |
φ and ω scans | θmax = 25.0°, θmin = 4.1° |
Absorption correction: integration [Gaussian (Coppens, 1970) implemented in maXus (Mackay et al.,
1999)] | h = −11→11 |
Tmin = 0.315, Tmax = 0.702 | k = −50→51 |
73643 measured reflections | l = −18→18 |
Refinement top
Refinement on F | 3 restraints |
Least-squares matrix: full | 0 constraints |
R[F2 > 2σ(F2)] = 0.026 | H-atom parameters constrained |
wR(F2) = 0.034 | Weighting scheme based on measured s.u.'s w = 1/[σ2(Fo) + 0.0001|Fo|2] |
S = 0.97 | (Δ/σ)max = 0.013 |
9300 reflections | Δρmax = 1.63 e Å−3 |
793 parameters | Δρmin = −1.07 e Å−3 |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | Occ. (<1) |
Ir11 | 0.36581 (3) | 0.192171 (7) | −0.14025 (2) | 0.03083 (8) | |
Ir12 | 0.52594 (3) | 0.207524 (6) | 0.01936 (2) | 0.02808 (8) | |
Ir21 | 0.16583 (3) | 0.073514 (6) | 0.43368 (2) | 0.02867 (8) | |
Ir22 | 0.07724 (3) | 0.081953 (6) | 0.25896 (2) | 0.02622 (7) | |
Mo11 | 0.51536 (6) | 0.14479 (1) | −0.03588 (4) | 0.0296 (2) | |
Mo12 | 0.23688 (6) | 0.21635 (1) | −0.01414 (4) | 0.0287 (2) | |
Mo21 | 0.35570 (6) | 0.06355 (1) | 0.32921 (4) | 0.0308 (2) | |
Mo22 | 0.07957 (6) | 0.13292 (1) | 0.37072 (4) | 0.0265 (2) | |
Cl1 | 0.766 (1) | 0.0314 (1) | −0.0081 (4) | 0.136 (3) | 0.500 |
Cl2 | 0.764 (1) | −0.0305 (2) | 0.0416 (8) | 0.208 (5) | 0.500 |
S1 | 0.2648 (2) | 0.13184 (4) | 0.1416 (1) | 0.0353 (5) | |
O101 | 0.2034 (7) | 0.1692 (2) | −0.3197 (3) | 0.069 (2) | |
O102 | 0.4863 (7) | 0.2407 (2) | −0.2392 (4) | 0.076 (2) | |
O103 | 0.7095 (5) | 0.2229 (1) | 0.1999 (3) | 0.049 (2) | |
O104 | 0.6931 (6) | 0.2540 (1) | −0.0577 (4) | 0.054 (2) | |
O105 | 0.6092 (6) | 0.1603 (1) | −0.2028 (3) | 0.060 (2) | |
O106 | 0.8047 (5) | 0.1680 (1) | 0.0680 (4) | 0.050 (2) | |
O107 | 0.1400 (6) | 0.2438 (1) | −0.2012 (3) | 0.057 (2) | |
O108 | 0.4195 (5) | 0.2751 (1) | 0.0386 (4) | 0.064 (2) | |
O201 | 0.2641 (6) | 0.0674 (2) | 0.6318 (3) | 0.065 (2) | |
O202 | −0.0574 (6) | 0.0251 (1) | 0.4350 (4) | 0.059 (2) | |
O203 | −0.0090 (5) | 0.0912 (1) | 0.0612 (3) | 0.061 (2) | |
O204 | −0.1590 (6) | 0.0351 (1) | 0.2361 (4) | 0.064 (2) | |
O205 | 0.3381 (6) | 0.0121 (1) | 0.4630 (4) | 0.056 (2) | |
O206 | 0.1766 (6) | 0.0203 (1) | 0.1885 (4) | 0.065 (2) | |
O207 | −0.0749 (6) | 0.1047 (1) | 0.5002 (3) | 0.055 (2) | |
O208 | −0.1992 (5) | 0.1196 (1) | 0.2370 (3) | 0.053 (2) | |
C01 | 0.872 (1) | −0.0016 (3) | 0.018 (1) | 0.120 (9) | 0.500 |
C101 | 0.2584 (8) | 0.1768 (2) | −0.2500 (5) | 0.041 (2) | |
C102 | 0.4451 (8) | 0.2224 (2) | −0.2009 (5) | 0.047 (2) | |
C103 | 0.6330 (7) | 0.2164 (2) | 0.1346 (4) | 0.033 (2) | |
C104 | 0.6327 (8) | 0.2360 (2) | −0.0287 (4) | 0.036 (2) | |
C105 | 0.5534 (8) | 0.1600 (2) | −0.1465 (5) | 0.042 (2) | |
C106 | 0.6879 (7) | 0.1658 (2) | 0.0300 (5) | 0.035 (2) | |
C107 | 0.1971 (8) | 0.2300 (2) | −0.1381 (5) | 0.041 (2) | |
C108 | 0.3785 (7) | 0.2498 (2) | 0.0195 (5) | 0.039 (2) | |
C109 | 0.4370 (8) | 0.0936 (2) | −0.0606 (6) | 0.054 (2) | |
C110 | 0.496 (1) | 0.0973 (2) | 0.0288 (6) | 0.056 (2) | |
C111 | 0.6364 (9) | 0.1040 (2) | 0.0413 (5) | 0.051 (2) | |
C112 | 0.6648 (8) | 0.1045 (2) | −0.0428 (5) | 0.043 (2) | |
C113 | 0.5392 (9) | 0.0973 (2) | −0.1051 (5) | 0.048 (2) | |
C114 | 0.523 (1) | 0.0909 (2) | −0.2004 (6) | 0.098 (4) | |
C115 | 0.0381 (7) | 0.2465 (2) | −0.0278 (5) | 0.040 (2) | |
C116 | 0.1227 (8) | 0.2523 (2) | 0.0565 (5) | 0.045 (2) | |
C117 | 0.1397 (7) | 0.2243 (2) | 0.1038 (5) | 0.038 (2) | |
C118 | 0.0627 (7) | 0.2012 (2) | 0.0498 (5) | 0.036 (2) | |
C119 | −0.0032 (7) | 0.2147 (2) | −0.0335 (5) | 0.039 (2) | |
C120 | −0.1032 (8) | 0.1997 (2) | −0.1099 (5) | 0.055 (3) | |
C121 | −0.116 (2) | 0.0408 (3) | −0.3417 (8) | 0.125 (5) | |
C122 | −0.104 (1) | 0.0587 (2) | −0.2590 (7) | 0.073 (3) | |
C123 | −0.0102 (9) | 0.0865 (2) | −0.2505 (5) | 0.053 (2) | |
C124 | 0.0168 (8) | 0.1035 (2) | −0.1636 (5) | 0.044 (2) | |
C125 | 0.1196 (7) | 0.1306 (2) | −0.1558 (4) | 0.035 (2) | |
C126 | 0.1759 (7) | 0.1416 (2) | −0.0613 (4) | 0.031 (2) | |
C127 | 0.2945 (7) | 0.1655 (2) | −0.0479 (4) | 0.029 (1) | |
C128 | 0.3795 (7) | 0.1739 (2) | 0.0408 (4) | 0.027 (2) | |
C129 | 0.3695 (6) | 0.1628 (2) | 0.1261 (4) | 0.026 (2) | |
C130 | 0.4312 (7) | 0.1745 (2) | 0.2065 (4) | 0.037 (2) | |
C201 | 0.2334 (7) | 0.0710 (2) | 0.5579 (5) | 0.039 (2) | |
C202 | 0.0272 (8) | 0.0430 (2) | 0.4355 (5) | 0.036 (2) | |
C203 | 0.0291 (7) | 0.0891 (2) | 0.1357 (5) | 0.036 (2) | |
C204 | −0.0723 (8) | 0.0527 (2) | 0.2442 (5) | 0.041 (2) | |
C205 | 0.3213 (8) | 0.0342 (2) | 0.4189 (5) | 0.039 (2) | |
C206 | 0.2177 (8) | 0.0400 (2) | 0.2377 (5) | 0.044 (2) | |
C207 | −0.0001 (7) | 0.1088 (2) | 0.4542 (5) | 0.035 (2) | |
C208 | −0.0833 (7) | 0.1183 (2) | 0.2787 (4) | 0.034 (2) | |
C209 | 0.5749 (8) | 0.0407 (2) | 0.3802 (5) | 0.050 (2) | |
C210 | 0.5960 (8) | 0.0721 (2) | 0.3674 (6) | 0.053 (2) | |
C211 | 0.5461 (8) | 0.0784 (2) | 0.2784 (6) | 0.050 (2) | |
C212 | 0.4919 (8) | 0.0509 (2) | 0.2347 (5) | 0.050 (2) | |
C213 | 0.5109 (8) | 0.0268 (2) | 0.2987 (6) | 0.050 (2) | |
C214 | 0.487 (1) | −0.0060 (2) | 0.2840 (8) | 0.085 (4) | |
C215 | −0.0153 (9) | 0.1799 (2) | 0.3163 (5) | 0.049 (2) | |
C216 | 0.129 (1) | 0.1845 (2) | 0.3511 (7) | 0.063 (2) | |
C217 | 0.1605 (9) | 0.1795 (2) | 0.4402 (7) | 0.063 (3) | |
C218 | 0.0350 (8) | 0.1715 (2) | 0.4626 (5) | 0.043 (2) | |
C219 | −0.0749 (8) | 0.1720 (2) | 0.3847 (5) | 0.036 (2) | |
C220 | −0.2247 (8) | 0.1685 (2) | 0.3810 (6) | 0.054 (2) | |
C221 | 0.818 (1) | 0.2029 (2) | 0.6421 (6) | 0.075 (3) | |
C222 | 0.7942 (8) | 0.1683 (2) | 0.6434 (5) | 0.049 (2) | |
C223 | 0.6476 (7) | 0.1582 (2) | 0.5958 (4) | 0.041 (2) | |
C224 | 0.6337 (7) | 0.1240 (2) | 0.5897 (4) | 0.041 (2) | |
C225 | 0.4865 (7) | 0.1114 (2) | 0.5484 (4) | 0.040 (2) | |
C226 | 0.4248 (7) | 0.1247 (2) | 0.4581 (4) | 0.030 (2) | |
C227 | 0.2975 (6) | 0.1078 (2) | 0.4004 (4) | 0.027 (1) | |
C228 | 0.2498 (6) | 0.1125 (1) | 0.3066 (4) | 0.025 (1) | |
C229 | 0.3098 (6) | 0.1348 (2) | 0.2548 (4) | 0.027 (2) | |
C230 | 0.3992 (7) | 0.1587 (2) | 0.2776 (4) | 0.039 (2) | |
H01a | 0.9067 | −0.0076 | −0.0307 | 0.145* | 0.500 |
H01b | 0.9476 | 0.0022 | 0.0671 | 0.145* | 0.500 |
H109 | 0.3417 | 0.0892 | −0.0868 | 0.064* | |
H110 | 0.4477 | 0.0956 | 0.0737 | 0.067* | |
H111 | 0.7018 | 0.1076 | 0.0959 | 0.061* | |
H112 | 0.7520 | 0.1089 | −0.0548 | 0.052* | |
H114a | 0.5348 | 0.0694 | −0.2087 | 0.118* | |
H114b | 0.5915 | 0.1022 | −0.2202 | 0.118* | |
H114c | 0.4328 | 0.0971 | −0.2327 | 0.118* | |
H115 | 0.0123 | 0.2613 | −0.0736 | 0.048* | |
H116 | 0.1618 | 0.2717 | 0.0779 | 0.054* | |
H117 | 0.1940 | 0.2214 | 0.1623 | 0.046* | |
H118 | 0.0554 | 0.1802 | 0.0658 | 0.043* | |
H120c | −0.1007 | 0.2102 | −0.1623 | 0.066* | |
H120b | −0.0773 | 0.1786 | −0.1139 | 0.066* | |
H120a | −0.1948 | 0.2006 | −0.1017 | 0.066* | |
H121b | −0.0267 | 0.0330 | −0.3431 | 0.150* | |
H121a | −0.1785 | 0.0240 | −0.3439 | 0.150* | |
H121c | −0.1498 | 0.0540 | −0.3907 | 0.150* | |
H122a | −0.1942 | 0.0655 | −0.2574 | 0.088* | |
H122b | −0.0677 | 0.0453 | −0.2107 | 0.088* | |
H123b | 0.0770 | 0.0798 | −0.2585 | 0.063* | |
H123a | −0.0518 | 0.1007 | −0.2955 | 0.063* | |
H124a | −0.0694 | 0.1113 | −0.1568 | 0.053* | |
H124b | 0.0538 | 0.0891 | −0.1180 | 0.053* | |
H125a | 0.0730 | 0.1474 | −0.1898 | 0.042* | |
H125b | 0.1957 | 0.1242 | −0.1779 | 0.042* | |
H126b | 0.2097 | 0.1240 | −0.0260 | 0.037* | |
H126a | 0.1011 | 0.1507 | −0.0424 | 0.037* | |
H130 | 0.4915 | 0.1919 | 0.2144 | 0.044* | |
H209 | 0.5995 | 0.0302 | 0.4350 | 0.060* | |
H210 | 0.6373 | 0.0866 | 0.4117 | 0.064* | |
H211 | 0.5481 | 0.0981 | 0.2516 | 0.060* | |
H212 | 0.4502 | 0.0488 | 0.1737 | 0.061* | |
H214b | 0.4129 | −0.0091 | 0.2329 | 0.102* | |
H214c | 0.4619 | −0.0149 | 0.3331 | 0.102* | |
H214a | 0.5690 | −0.0156 | 0.2764 | 0.102* | |
H215 | −0.0639 | 0.1819 | 0.2563 | 0.059* | |
H216 | 0.1933 | 0.1902 | 0.3184 | 0.076* | |
H217 | 0.2503 | 0.1811 | 0.4796 | 0.076* | |
H218 | 0.0261 | 0.1666 | 0.5197 | 0.051* | |
H220b | −0.2352 | 0.1639 | 0.4379 | 0.065* | |
H220c | −0.2629 | 0.1521 | 0.3421 | 0.065* | |
H220a | −0.2723 | 0.1872 | 0.3606 | 0.065* | |
H221a | 0.9080 | 0.2077 | 0.6784 | 0.090* | |
H221c | 0.8130 | 0.2094 | 0.5837 | 0.090* | |
H221b | 0.7492 | 0.2134 | 0.6633 | 0.090* | |
H222b | 0.8115 | 0.1619 | 0.7028 | 0.059* | |
H222a | 0.8583 | 0.1584 | 0.6165 | 0.059* | |
H223b | 0.5839 | 0.1659 | 0.6267 | 0.049* | |
H223a | 0.6255 | 0.1665 | 0.5383 | 0.049* | |
H224a | 0.6935 | 0.1167 | 0.5555 | 0.049* | |
H224b | 0.6634 | 0.1158 | 0.6473 | 0.049* | |
H225b | 0.4276 | 0.1166 | 0.5853 | 0.048* | |
H225a | 0.4915 | 0.0895 | 0.5438 | 0.048* | |
H226a | 0.4959 | 0.1247 | 0.4275 | 0.036* | |
H226b | 0.3976 | 0.1454 | 0.4654 | 0.036* | |
H230 | 0.4375 | 0.1646 | 0.3369 | 0.046* | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Ir11 | 0.0336 (2) | 0.0378 (2) | 0.0213 (1) | −0.0025 (1) | 0.0072 (1) | 0.0058 (1) |
Ir12 | 0.0274 (1) | 0.0314 (2) | 0.0257 (1) | −0.0037 (1) | 0.0072 (1) | 0.0041 (1) |
Ir21 | 0.0298 (2) | 0.0316 (2) | 0.0246 (1) | −0.0012 (1) | 0.0068 (1) | 0.0083 (1) |
Ir22 | 0.0272 (1) | 0.0272 (2) | 0.0234 (1) | −0.0031 (1) | 0.0048 (1) | 0.0012 (1) |
Mo11 | 0.0315 (3) | 0.0342 (4) | 0.0236 (3) | 0.0013 (3) | 0.0079 (3) | 0.0012 (3) |
Mo12 | 0.0280 (3) | 0.0315 (4) | 0.0264 (3) | 0.0001 (3) | 0.0065 (3) | 0.0045 (3) |
Mo21 | 0.0304 (3) | 0.0318 (4) | 0.0310 (3) | 0.0046 (3) | 0.0094 (3) | 0.0074 (3) |
Mo22 | 0.0275 (3) | 0.0275 (3) | 0.0234 (3) | −0.0015 (3) | 0.0041 (2) | 0.0011 (3) |
Cl1 | 0.232 (9) | 0.053 (4) | 0.098 (5) | 0.027 (5) | −0.007 (5) | 0.003 (3) |
Cl2 | 0.24 (1) | 0.084 (6) | 0.26 (1) | −0.060 (6) | −0.010 (9) | 0.079 (7) |
S1 | 0.045 (1) | 0.039 (1) | 0.0209 (9) | −0.0156 (9) | 0.0060 (8) | 0.0013 (8) |
O101 | 0.087 (5) | 0.090 (5) | 0.026 (2) | −0.028 (4) | 0.008 (3) | 0.000 (3) |
O102 | 0.086 (5) | 0.081 (5) | 0.064 (4) | −0.028 (4) | 0.027 (4) | 0.032 (3) |
O103 | 0.046 (3) | 0.060 (4) | 0.036 (3) | −0.007 (3) | 0.001 (2) | −0.002 (3) |
O104 | 0.063 (4) | 0.046 (4) | 0.060 (4) | −0.020 (3) | 0.030 (3) | 0.009 (3) |
O105 | 0.062 (4) | 0.088 (5) | 0.039 (3) | 0.014 (3) | 0.028 (3) | 0.009 (3) |
O106 | 0.031 (2) | 0.052 (4) | 0.064 (4) | 0.001 (3) | 0.006 (2) | 0.003 (3) |
O107 | 0.072 (4) | 0.058 (4) | 0.038 (3) | 0.020 (3) | 0.010 (3) | 0.020 (3) |
O108 | 0.038 (3) | 0.038 (3) | 0.107 (5) | 0.000 (3) | 0.003 (3) | −0.015 (3) |
O201 | 0.059 (4) | 0.102 (5) | 0.032 (2) | −0.020 (4) | 0.007 (3) | 0.019 (3) |
O202 | 0.060 (4) | 0.054 (4) | 0.065 (4) | −0.021 (3) | 0.021 (3) | 0.017 (3) |
O203 | 0.046 (3) | 0.099 (5) | 0.031 (2) | −0.028 (3) | −0.002 (3) | 0.005 (3) |
O204 | 0.063 (4) | 0.066 (4) | 0.061 (4) | −0.041 (3) | 0.012 (3) | −0.008 (3) |
O205 | 0.058 (4) | 0.041 (3) | 0.076 (4) | 0.017 (3) | 0.030 (3) | 0.032 (3) |
O206 | 0.066 (4) | 0.052 (4) | 0.070 (4) | 0.011 (3) | 0.006 (3) | −0.031 (3) |
O207 | 0.066 (4) | 0.057 (4) | 0.060 (4) | 0.014 (3) | 0.048 (3) | 0.019 (3) |
O208 | 0.031 (2) | 0.072 (4) | 0.046 (3) | 0.011 (3) | −0.007 (2) | −0.021 (3) |
C01 | 0.15 (2) | 0.07 (1) | 0.10 (2) | 0.001 (6) | −0.04 (1) | −0.05 (1) |
C101 | 0.053 (5) | 0.043 (5) | 0.029 (3) | −0.010 (4) | 0.011 (3) | 0.004 (3) |
C102 | 0.047 (5) | 0.058 (5) | 0.035 (4) | −0.010 (4) | 0.010 (4) | 0.008 (4) |
C103 | 0.032 (4) | 0.038 (4) | 0.030 (3) | −0.003 (3) | 0.011 (2) | 0.005 (3) |
C104 | 0.042 (4) | 0.034 (4) | 0.032 (4) | −0.006 (3) | 0.008 (3) | −0.003 (3) |
C105 | 0.049 (5) | 0.047 (5) | 0.030 (4) | 0.002 (4) | 0.013 (3) | 0.010 (3) |
C106 | 0.029 (3) | 0.038 (4) | 0.044 (4) | −0.001 (3) | 0.018 (3) | 0.003 (3) |
C107 | 0.051 (5) | 0.044 (5) | 0.028 (3) | 0.001 (4) | 0.010 (3) | 0.003 (3) |
C108 | 0.028 (4) | 0.038 (3) | 0.050 (5) | 0.002 (2) | 0.006 (3) | 0.000 (4) |
C109 | 0.044 (5) | 0.033 (5) | 0.081 (5) | −0.001 (4) | 0.013 (4) | 0.004 (5) |
C110 | 0.079 (5) | 0.034 (5) | 0.070 (4) | 0.013 (4) | 0.051 (4) | 0.015 (4) |
C111 | 0.074 (4) | 0.031 (4) | 0.035 (4) | 0.009 (4) | −0.011 (4) | 0.001 (4) |
C112 | 0.037 (4) | 0.042 (5) | 0.053 (4) | 0.012 (4) | 0.013 (3) | 0.001 (4) |
C113 | 0.058 (4) | 0.042 (5) | 0.037 (4) | 0.005 (4) | −0.001 (3) | −0.014 (4) |
C114 | 0.17 (1) | 0.073 (8) | 0.041 (4) | 0.004 (8) | 0.006 (7) | −0.033 (5) |
C115 | 0.036 (4) | 0.045 (4) | 0.042 (4) | 0.017 (3) | 0.013 (3) | 0.006 (4) |
C116 | 0.050 (5) | 0.037 (4) | 0.049 (4) | 0.004 (4) | 0.017 (3) | −0.011 (3) |
C117 | 0.038 (4) | 0.046 (4) | 0.032 (4) | 0.005 (3) | 0.013 (3) | −0.003 (3) |
C118 | 0.031 (4) | 0.038 (4) | 0.043 (4) | −0.002 (3) | 0.019 (3) | 0.003 (3) |
C119 | 0.026 (4) | 0.051 (4) | 0.042 (3) | −0.000 (3) | 0.015 (3) | −0.000 (3) |
C120 | 0.036 (5) | 0.080 (7) | 0.045 (5) | −0.012 (4) | 0.004 (3) | −0.003 (4) |
C121 | 0.22 (2) | 0.080 (9) | 0.083 (8) | −0.07 (1) | 0.05 (1) | −0.040 (6) |
C122 | 0.075 (7) | 0.065 (7) | 0.075 (6) | −0.029 (5) | 0.012 (6) | −0.019 (5) |
C123 | 0.064 (6) | 0.052 (5) | 0.040 (4) | −0.006 (4) | 0.008 (4) | −0.011 (4) |
C124 | 0.049 (5) | 0.048 (5) | 0.038 (4) | −0.014 (3) | 0.014 (4) | −0.006 (3) |
C125 | 0.039 (4) | 0.041 (4) | 0.024 (3) | −0.003 (3) | 0.006 (3) | −0.003 (3) |
C126 | 0.033 (4) | 0.036 (4) | 0.023 (3) | −0.003 (3) | 0.004 (3) | −0.003 (3) |
C127 | 0.031 (2) | 0.030 (2) | 0.025 (3) | 0.001 (2) | 0.004 (2) | 0.003 (2) |
C128 | 0.030 (3) | 0.028 (3) | 0.024 (2) | 0.003 (2) | 0.009 (2) | 0.003 (2) |
C129 | 0.026 (3) | 0.027 (4) | 0.026 (2) | 0.001 (2) | 0.006 (3) | 0.004 (3) |
C130 | 0.036 (4) | 0.046 (5) | 0.026 (3) | −0.011 (4) | 0.004 (3) | 0.002 (3) |
C201 | 0.032 (4) | 0.053 (5) | 0.031 (2) | −0.004 (4) | 0.007 (3) | 0.011 (4) |
C202 | 0.041 (4) | 0.037 (4) | 0.032 (4) | 0.005 (2) | 0.013 (3) | 0.015 (3) |
C203 | 0.030 (4) | 0.045 (5) | 0.030 (2) | −0.006 (3) | 0.001 (3) | −0.000 (3) |
C204 | 0.049 (4) | 0.034 (4) | 0.040 (4) | −0.010 (3) | 0.009 (4) | −0.004 (4) |
C205 | 0.040 (4) | 0.042 (4) | 0.040 (4) | 0.009 (4) | 0.015 (3) | 0.013 (3) |
C206 | 0.041 (4) | 0.044 (5) | 0.044 (5) | 0.010 (3) | 0.005 (3) | −0.003 (3) |
C207 | 0.035 (4) | 0.031 (4) | 0.038 (4) | 0.006 (3) | 0.006 (3) | 0.009 (3) |
C208 | 0.029 (3) | 0.044 (4) | 0.029 (4) | 0.003 (3) | 0.008 (2) | −0.006 (3) |
C209 | 0.029 (4) | 0.065 (4) | 0.056 (4) | 0.017 (4) | 0.012 (4) | 0.024 (4) |
C210 | 0.035 (4) | 0.061 (4) | 0.067 (4) | 0.001 (4) | 0.018 (4) | 0.002 (5) |
C211 | 0.033 (4) | 0.052 (5) | 0.071 (4) | 0.008 (4) | 0.026 (4) | 0.021 (4) |
C212 | 0.043 (5) | 0.060 (5) | 0.055 (5) | 0.015 (4) | 0.023 (4) | 0.008 (3) |
C213 | 0.043 (5) | 0.043 (4) | 0.068 (4) | 0.011 (4) | 0.023 (4) | 0.002 (3) |
C214 | 0.097 (8) | 0.046 (4) | 0.120 (9) | 0.016 (6) | 0.043 (7) | −0.014 (6) |
C215 | 0.074 (4) | 0.037 (5) | 0.043 (5) | 0.020 (4) | 0.025 (4) | 0.017 (4) |
C216 | 0.072 (4) | 0.024 (4) | 0.113 (6) | −0.001 (4) | 0.061 (5) | −0.001 (5) |
C217 | 0.040 (5) | 0.042 (5) | 0.106 (5) | −0.012 (4) | 0.015 (5) | −0.036 (5) |
C218 | 0.048 (4) | 0.040 (5) | 0.036 (4) | 0.006 (4) | 0.003 (3) | −0.018 (4) |
C219 | 0.044 (3) | 0.024 (4) | 0.040 (3) | 0.011 (3) | 0.007 (2) | −0.004 (3) |
C220 | 0.044 (4) | 0.053 (6) | 0.062 (5) | 0.011 (4) | 0.009 (4) | −0.008 (4) |
C221 | 0.078 (7) | 0.064 (5) | 0.070 (7) | −0.014 (6) | −0.006 (6) | −0.006 (5) |
C222 | 0.042 (4) | 0.066 (5) | 0.037 (4) | −0.010 (4) | 0.007 (3) | 0.001 (4) |
C223 | 0.039 (4) | 0.061 (4) | 0.016 (3) | 0.001 (4) | −0.005 (3) | 0.001 (3) |
C224 | 0.031 (3) | 0.061 (4) | 0.025 (4) | −0.001 (4) | −0.004 (3) | 0.010 (4) |
C225 | 0.033 (4) | 0.057 (5) | 0.028 (3) | −0.006 (3) | 0.002 (3) | 0.007 (3) |
C226 | 0.027 (3) | 0.038 (4) | 0.025 (3) | −0.006 (3) | 0.005 (3) | −0.001 (3) |
C227 | 0.026 (2) | 0.030 (3) | 0.024 (3) | 0.001 (2) | 0.003 (2) | 0.005 (2) |
C228 | 0.026 (3) | 0.026 (3) | 0.023 (3) | −0.000 (2) | 0.005 (2) | 0.003 (2) |
C229 | 0.026 (3) | 0.033 (4) | 0.021 (2) | 0.004 (2) | 0.006 (3) | 0.006 (3) |
C230 | 0.041 (4) | 0.046 (5) | 0.026 (4) | −0.017 (3) | 0.002 (3) | 0.005 (3) |
Geometric parameters (Å, º) top
Ir11—Ir12 | 2.6963 (4) | C116—C117 | 1.41 (1) |
Ir11—Mo11 | 2.8027 (7) | C116—H116 | 0.95 |
Ir11—Mo12 | 2.8223 (6) | C117—C118 | 1.40 (1) |
Ir11—C101 | 1.906 (7) | C117—H117 | 0.95 |
Ir11—C102 | 1.901 (8) | C118—C119 | 1.43 (1) |
Ir11—C105 | 2.343 (8) | C118—H118 | 0.95 |
Ir11—C107 | 2.344 (8) | C119—C120 | 1.50 (1) |
Ir11—C127 | 2.114 (7) | C120—H120c | 0.95 |
Ir12—Mo11 | 2.8386 (7) | C120—H120b | 0.95 |
Ir12—Mo12 | 2.8054 (6) | C120—H120a | 0.95 |
Ir12—C103 | 1.898 (7) | C121—C122 | 1.50 (1) |
Ir12—C104 | 1.902 (7) | C121—H121b | 0.95 |
Ir12—C106 | 2.389 (7) | C121—H121a | 0.95 |
Ir12—C108 | 2.338 (7) | C121—H121c | 0.95 |
Ir12—C128 | 2.139 (7) | C122—C123 | 1.50 (1) |
Ir21—Ir22 | 2.6960 (4) | C122—H122a | 0.95 |
Ir21—Mo21 | 2.8307 (6) | C122—H122b | 0.95 |
Ir21—Mo22 | 2.8039 (6) | C123—C124 | 1.52 (1) |
Ir21—C201 | 1.905 (7) | C123—H123b | 0.95 |
Ir21—C202 | 1.909 (8) | C123—H123a | 0.95 |
Ir21—C205 | 2.343 (7) | C124—C125 | 1.54 (1) |
Ir21—C207 | 2.324 (7) | C124—H124a | 0.95 |
Ir21—C227 | 2.125 (6) | C124—H124b | 0.95 |
Ir22—Mo21 | 2.8161 (6) | C125—C126 | 1.528 (9) |
Ir22—Mo22 | 2.8152 (6) | C125—H125a | 0.95 |
Ir22—C203 | 1.905 (7) | C125—H125b | 0.95 |
Ir22—C204 | 1.916 (8) | C126—C127 | 1.538 (9) |
Ir22—C206 | 2.359 (8) | C126—H126b | 0.95 |
Ir22—C208 | 2.311 (7) | C126—H126a | 0.95 |
Ir22—C228 | 2.139 (6) | C127—C128 | 1.484 (9) |
Mo11—C105 | 1.987 (7) | C128—C129 | 1.456 (8) |
Mo11—C106 | 1.982 (7) | C129—C130 | 1.358 (9) |
Mo11—C127 | 2.328 (7) | C130—C230 | 1.415 (9) |
Mo11—C128 | 2.384 (6) | C130—H130 | 0.95 |
Mo12—C107 | 1.983 (7) | C209—C210 | 1.39 (1) |
Mo12—C108 | 1.989 (7) | C209—C213 | 1.41 (1) |
Mo12—C127 | 2.364 (7) | C209—H209 | 0.95 |
Mo12—C128 | 2.342 (6) | C210—C211 | 1.39 (1) |
Mo21—C205 | 1.991 (7) | C210—H210 | 0.95 |
Mo21—C206 | 1.996 (8) | C211—C212 | 1.41 (1) |
Mo21—C227 | 2.360 (7) | C211—H211 | 0.95 |
Mo21—C228 | 2.345 (6) | C212—C213 | 1.43 (1) |
Mo22—C207 | 1.991 (7) | C212—H212 | 0.95 |
Mo22—C208 | 1.981 (7) | C213—C214 | 1.45 (1) |
Mo22—C227 | 2.356 (6) | C214—H214b | 0.95 |
Mo22—C228 | 2.348 (6) | C214—H214c | 0.95 |
Cl1—C01 | 1.753 (9) | C214—H214a | 0.95 |
Cl2—C01 | 1.744 (9) | C215—C216 | 1.41 (1) |
S1—C129 | 1.746 (7) | C215—C219 | 1.40 (1) |
S1—C229 | 1.731 (6) | C215—H215 | 0.95 |
O101—C101 | 1.145 (8) | C216—C217 | 1.38 (1) |
O102—C102 | 1.133 (9) | C216—H216 | 0.95 |
O103—C103 | 1.148 (8) | C217—C218 | 1.42 (1) |
O104—C104 | 1.142 (8) | C217—H217 | 0.95 |
O105—C105 | 1.159 (8) | C218—C219 | 1.42 (1) |
O106—C106 | 1.166 (8) | C218—H218 | 0.95 |
O107—C107 | 1.176 (8) | C219—C220 | 1.48 (1) |
O108—C108 | 1.179 (8) | C220—H220b | 0.95 |
O201—C201 | 1.138 (8) | C220—H220c | 0.95 |
O202—C202 | 1.138 (8) | C220—H220a | 0.95 |
O203—C203 | 1.144 (8) | C221—C222 | 1.51 (1) |
O204—C204 | 1.130 (8) | C221—H221a | 0.95 |
O205—C205 | 1.170 (8) | C221—H221c | 0.95 |
O206—C206 | 1.154 (9) | C221—H221b | 0.95 |
O207—C207 | 1.174 (8) | C222—C223 | 1.52 (1) |
O208—C208 | 1.172 (7) | C222—H222b | 0.95 |
C01—H01a | 0.95 | C222—H222a | 0.95 |
C01—H01b | 0.95 | C223—C224 | 1.48 (1) |
C109—C110 | 1.39 (1) | C223—H223b | 0.95 |
C109—C113 | 1.38 (1) | C223—H223a | 0.95 |
C109—H109 | 0.95 | C224—C225 | 1.538 (9) |
C110—C111 | 1.39 (1) | C224—H224a | 0.95 |
C110—H110 | 0.95 | C224—H224b | 0.95 |
C111—C112 | 1.42 (1) | C225—C226 | 1.513 (9) |
C111—H111 | 0.95 | C225—H225b | 0.95 |
C112—C113 | 1.41 (1) | C225—H225a | 0.95 |
C112—H112 | 0.95 | C226—C227 | 1.540 (9) |
C113—C114 | 1.50 (1) | C226—H226a | 0.95 |
C114—H114a | 0.95 | C226—H226b | 0.95 |
C114—H114b | 0.95 | C227—C228 | 1.448 (8) |
C114—H114c | 0.95 | C228—C229 | 1.482 (9) |
C115—C116 | 1.40 (1) | C229—C230 | 1.351 (9) |
C115—C119 | 1.43 (1) | C230—H230 | 0.95 |
C115—H115 | 0.95 | | |
| | | |
Cl1···C112 | 3.317 (9) | C106···C112 | 2.87 (1) |
Cl1···O203i | 3.404 (9) | C106···C110 | 3.51 (1) |
Cl1···C111 | 3.55 (1) | C107···C115 | 2.72 (1) |
Cl2···C109ii | 3.43 (1) | C107···C119 | 2.96 (1) |
S1···C110 | 3.561 (8) | C107···C120 | 3.38 (1) |
O101···C218iii | 3.416 (9) | C107···C116 | 3.47 (1) |
O102···O103iv | 3.060 (8) | C108···C116 | 2.74 (1) |
O102···C103iv | 3.311 (9) | C108···C117 | 3.19 (1) |
O102···O108iv | 3.464 (9) | C108···C115 | 3.27 (1) |
O103···C215i | 3.422 (9) | C109···C126 | 3.31 (1) |
O103···C221iv | 3.57 (1) | C109···C127 | 3.44 (1) |
O104···C120i | 3.33 (1) | C109···C125 | 3.51 (1) |
O104···C115i | 3.348 (9) | C110···C128 | 3.52 (1) |
O104···C119i | 3.391 (9) | C110···C127 | 3.59 (1) |
O104···C221iv | 3.60 (1) | C110···C129 | 3.59 (1) |
O105···C114 | 3.12 (1) | C115···C217iv | 3.50 (1) |
O105···C113 | 3.29 (1) | C115···C218iv | 3.54 (1) |
O105···C223iii | 3.293 (8) | C116···C217iv | 3.54 (1) |
O105···C120i | 3.33 (1) | C117···C129 | 3.46 (1) |
O105···C222iii | 3.409 (9) | C117···C128 | 3.543 (9) |
O105···C112 | 3.43 (1) | C118···C128 | 3.391 (9) |
O106···C118i | 3.009 (8) | C118···C129 | 3.405 (9) |
O106···C111 | 3.20 (1) | C118···C127 | 3.439 (9) |
O106···C112 | 3.36 (1) | C118···C126 | 3.46 (1) |
O106···O208i | 3.396 (8) | C205···C209 | 2.75 (1) |
O106···C119i | 3.435 (9) | C205···C213 | 3.01 (1) |
O106···C120i | 3.44 (1) | C205···C210 | 3.44 (1) |
O107···C115 | 3.149 (9) | C205···C214 | 3.46 (1) |
O107···C216iv | 3.21 (1) | C206···C212 | 2.77 (1) |
O107···C117iv | 3.368 (9) | C206···C213 | 2.88 (1) |
O107···C119 | 3.534 (9) | C206···C214 | 3.26 (1) |
O108···C116 | 3.182 (9) | C206···C211 | 3.56 (1) |
O108···C217iv | 3.290 (9) | C207···C218 | 2.73 (1) |
O201···C114v | 3.34 (1) | C207···C219 | 2.96 (1) |
O202···O202vi | 3.00 (1) | C207···C220 | 3.41 (1) |
O202···C202vi | 3.550 (9) | C207···C217 | 3.47 (1) |
O202···C209vii | 3.590 (9) | C208···C215 | 2.77 (1) |
O203···C112vii | 3.285 (9) | C208···C219 | 2.85 (1) |
O203···C111vii | 3.49 (1) | C208···C220 | 3.23 (1) |
O204···C212vii | 3.52 (1) | C208···C216 | 3.56 (1) |
O205···C209 | 3.207 (9) | C210···C226 | 3.36 (1) |
O205···O205viii | 3.29 (1) | C210···C227 | 3.49 (1) |
O205···C209viii | 3.310 (9) | C211···C229 | 3.33 (1) |
O205···C121ix | 3.40 (1) | C211···C228 | 3.41 (1) |
O205···C213 | 3.51 (1) | C216···C230 | 3.37 (1) |
O205···C214 | 3.58 (1) | C216···C229 | 3.40 (1) |
O206···C214 | 3.27 (1) | C216···C228 | 3.47 (1) |
O206···C01ii | 3.27 (2) | C217···C226 | 3.49 (1) |
O206···C212 | 3.30 (1) | C217···C227 | 3.50 (1) |
O206···C213 | 3.34 (1) | Ir11···C102 | 1.901 (8) |
O207···C218 | 3.19 (1) | Ir11···C101 | 1.906 (7) |
O207···C219 | 3.428 (9) | Ir11···C105 | 2.343 (8) |
O207···C220 | 3.45 (1) | Ir11···C107 | 2.344 (8) |
O208···C220 | 3.16 (1) | Ir11···C104 | 3.365 (7) |
O208···C111vii | 3.176 (9) | Ir11···C108 | 3.519 (8) |
O208···C215 | 3.24 (1) | Ir12···C103 | 1.898 (7) |
O208···C219 | 3.258 (9) | Ir12···C104 | 1.902 (7) |
O208···C211vii | 3.285 (9) | Ir12···C108 | 2.338 (7) |
C01···C01x | 2.74 (3) | Ir12···C106 | 2.389 (7) |
C104···C120i | 3.56 (1) | Ir12···C105 | 3.388 (8) |
C105···C113 | 2.80 (1) | Ir12···C102 | 3.421 (7) |
C105···C112 | 2.95 (1) | Mo11···C106 | 1.982 (7) |
C105···C114 | 3.10 (1) | Mo11···C105 | 1.987 (7) |
C105···C109 | 3.49 (1) | Mo12···C107 | 1.983 (7) |
C106···C111 | 2.73 (1) | Mo12···C108 | 1.989 (7) |
| | | |
Ir12—Ir11—Mo11 | 62.12 (1) | C113—C114—H114a | 109.5 |
Ir12—Ir11—Mo12 | 61.06 (1) | C113—C114—H114b | 109.5 |
Ir12—Ir11—C101 | 173.8 (2) | C113—C114—H114c | 109.5 |
Ir12—Ir11—C102 | 94.6 (2) | H114a—C114—H114b | 109.5 |
Ir12—Ir11—C105 | 84.2 (2) | H114a—C114—H114c | 109.5 |
Ir12—Ir11—C107 | 93.9 (2) | H114b—C114—H114c | 109.5 |
Ir12—Ir11—C127 | 73.2 (2) | C116—C115—C119 | 108.9 (7) |
Mo11—Ir11—Mo12 | 97.05 (2) | C116—C115—H115 | 125.5 |
Mo11—Ir11—C101 | 111.7 (2) | C119—C115—H115 | 125.5 |
Mo11—Ir11—C102 | 124.9 (2) | C115—C116—C117 | 108.1 (7) |
Mo11—Ir11—C105 | 44.3 (2) | C115—C116—H116 | 125.9 |
Mo11—Ir11—C107 | 140.6 (2) | C117—C116—H116 | 125.9 |
Mo11—Ir11—C127 | 54.4 (2) | C116—C117—C118 | 108.2 (6) |
Mo12—Ir11—C101 | 121.3 (2) | C116—C117—H117 | 125.9 |
Mo12—Ir11—C102 | 114.8 (3) | C118—C117—H117 | 125.9 |
Mo12—Ir11—C105 | 139.0 (2) | C117—C118—C119 | 108.7 (7) |
Mo12—Ir11—C107 | 43.9 (2) | C117—C118—H118 | 125.6 |
Mo12—Ir11—C127 | 55.0 (2) | C119—C118—H118 | 125.7 |
C101—Ir11—C102 | 89.4 (3) | C115—C119—C118 | 106.0 (6) |
C101—Ir11—C105 | 91.3 (3) | C115—C119—C120 | 126.0 (7) |
C101—Ir11—C107 | 91.1 (3) | C118—C119—C120 | 127.9 (7) |
C101—Ir11—C127 | 103.2 (3) | C119—C120—H120c | 109.5 |
C102—Ir11—C105 | 87.3 (3) | C119—C120—H120b | 109.5 |
C102—Ir11—C107 | 85.2 (3) | C119—C120—H120a | 109.5 |
C102—Ir11—C127 | 166.8 (3) | H120c—C120—H120b | 109.5 |
C105—Ir11—C107 | 172.1 (3) | H120c—C120—H120a | 109.5 |
C105—Ir11—C127 | 96.5 (3) | H120b—C120—H120a | 109.5 |
C107—Ir11—C127 | 90.3 (3) | C122—C121—H121b | 109.5 |
Ir11—Ir12—Mo11 | 60.78 (1) | C122—C121—H121a | 109.5 |
Ir11—Ir12—Mo12 | 61.69 (1) | C122—C121—H121c | 109.5 |
Ir11—Ir12—C103 | 176.5 (2) | H121b—C121—H121a | 109.5 |
Ir11—Ir12—C104 | 92.5 (2) | H121b—C121—H121c | 109.5 |
Ir11—Ir12—C106 | 96.1 (2) | H121a—C121—H121c | 109.5 |
Ir11—Ir12—C108 | 88.4 (2) | C121—C122—C123 | 113.7 (9) |
Ir11—Ir12—C128 | 73.6 (2) | C121—C122—H122a | 108.4 |
Mo11—Ir12—Mo12 | 96.62 (2) | C121—C122—H122b | 108.4 |
Mo11—Ir12—C103 | 117.1 (2) | C123—C122—H122a | 108.4 |
Mo11—Ir12—C104 | 118.5 (2) | C123—C122—H122b | 108.4 |
Mo11—Ir12—C106 | 43.5 (2) | H122a—C122—H122b | 109.5 |
Mo11—Ir12—C108 | 140.3 (2) | C122—C123—C124 | 115.5 (7) |
Mo11—Ir12—C128 | 55.1 (2) | C122—C123—H123b | 108.0 |
Mo12—Ir12—C103 | 116.7 (2) | C122—C123—H123a | 108.0 |
Mo12—Ir12—C104 | 118.8 (2) | C124—C123—H123b | 107.9 |
Mo12—Ir12—C106 | 138.7 (2) | C124—C123—H123a | 108.0 |
Mo12—Ir12—C108 | 44.3 (2) | H123b—C123—H123a | 109.5 |
Mo12—Ir12—C128 | 54.5 (2) | C123—C124—C125 | 113.7 (6) |
C103—Ir12—C104 | 91.0 (3) | C123—C124—H124a | 108.4 |
C103—Ir12—C106 | 83.2 (3) | C123—C124—H124b | 108.4 |
C103—Ir12—C108 | 92.3 (3) | C125—C124—H124a | 108.4 |
C103—Ir12—C128 | 102.9 (3) | C125—C124—H124b | 108.4 |
C104—Ir12—C106 | 94.8 (3) | H124a—C124—H124b | 109.5 |
C104—Ir12—C108 | 84.6 (3) | C124—C125—C126 | 112.7 (6) |
C104—Ir12—C128 | 166.1 (3) | C124—C125—H125a | 108.7 |
C106—Ir12—C108 | 175.5 (3) | C124—C125—H125b | 108.7 |
C106—Ir12—C128 | 87.1 (2) | C126—C125—H125a | 108.7 |
C108—Ir12—C128 | 94.5 (3) | C126—C125—H125b | 108.7 |
Ir22—Ir21—Mo21 | 61.21 (1) | H125a—C125—H125b | 109.5 |
Ir22—Ir21—Mo22 | 61.54 (1) | C125—C126—C127 | 114.8 (5) |
Ir22—Ir21—C201 | 175.4 (2) | C125—C126—H126b | 108.1 |
Ir22—Ir21—C202 | 93.4 (2) | C125—C126—H126a | 108.1 |
Ir22—Ir21—C205 | 92.8 (2) | C127—C126—H126b | 108.1 |
Ir22—Ir21—C207 | 89.7 (2) | C127—C126—H126a | 108.1 |
Ir22—Ir21—C227 | 73.5 (2) | H126b—C126—H126a | 109.5 |
Mo21—Ir21—Mo22 | 96.95 (2) | Ir11—C127—Mo11 | 78.1 (2) |
Mo21—Ir21—C201 | 118.5 (2) | Ir11—C127—Mo12 | 77.9 (2) |
Mo21—Ir21—C202 | 119.4 (2) | Ir11—C127—C126 | 130.4 (4) |
Mo21—Ir21—C205 | 44.0 (2) | Ir11—C127—C128 | 107.8 (4) |
Mo21—Ir21—C207 | 141.2 (2) | Mo11—C127—Mo12 | 127.9 (3) |
Mo21—Ir21—C227 | 54.7 (2) | Mo11—C127—C126 | 115.1 (4) |
Mo22—Ir21—C201 | 114.4 (2) | Mo11—C127—C128 | 73.7 (4) |
Mo22—Ir21—C202 | 118.7 (2) | Mo12—C127—C126 | 115.7 (4) |
Mo22—Ir21—C205 | 140.9 (2) | Mo12—C127—C128 | 70.8 (4) |
Mo22—Ir21—C207 | 44.5 (2) | C126—C127—C128 | 121.7 (5) |
Mo22—Ir21—C227 | 55.0 (2) | Ir12—C128—Mo11 | 77.5 (2) |
C201—Ir21—C202 | 90.7 (3) | Ir12—C128—Mo12 | 77.4 (2) |
C201—Ir21—C205 | 89.5 (3) | Ir12—C128—C127 | 105.3 (4) |
C201—Ir21—C207 | 88.4 (3) | Ir12—C128—C129 | 125.3 (5) |
C201—Ir21—C227 | 102.5 (3) | Mo11—C128—Mo12 | 126.2 (3) |
C202—Ir21—C205 | 89.8 (3) | Mo11—C128—C127 | 69.6 (3) |
C202—Ir21—C207 | 85.0 (3) | Mo11—C128—C129 | 118.3 (4) |
C202—Ir21—C227 | 166.8 (3) | Mo12—C128—C127 | 72.4 (4) |
C205—Ir21—C207 | 174.4 (2) | Mo12—C128—C129 | 115.1 (4) |
C205—Ir21—C227 | 91.1 (3) | C127—C128—C129 | 129.4 (6) |
C207—Ir21—C227 | 94.5 (2) | S1—C129—C128 | 124.3 (5) |
Ir21—Ir22—Mo21 | 61.75 (1) | S1—C129—C130 | 107.3 (5) |
Ir21—Ir22—Mo22 | 61.12 (1) | C128—C129—C130 | 128.3 (6) |
Ir21—Ir22—C203 | 175.4 (2) | C129—C130—C230 | 115.0 (6) |
Ir21—Ir22—C204 | 94.4 (2) | C129—C130—H130 | 122.5 |
Ir21—Ir22—C206 | 89.4 (2) | C230—C130—H130 | 122.5 |
Ir21—Ir22—C208 | 90.7 (2) | Ir21—C201—O201 | 173.5 (7) |
Ir21—Ir22—C228 | 72.5 (2) | Ir21—C202—O202 | 178.5 (6) |
Mo21—Ir22—Mo22 | 97.03 (2) | Ir22—C203—O203 | 173.4 (6) |
Mo21—Ir22—C203 | 114.5 (2) | Ir22—C204—O204 | 178.9 (7) |
Mo21—Ir22—C204 | 120.9 (2) | Ir21—C205—Mo21 | 81.1 (3) |
Mo21—Ir22—C206 | 44.3 (2) | Ir21—C205—O205 | 122.1 (5) |
Mo21—Ir22—C208 | 141.1 (2) | Mo21—C205—O205 | 156.7 (6) |
Mo21—Ir22—C228 | 54.4 (2) | Ir22—C206—Mo21 | 80.1 (3) |
Mo22—Ir22—C203 | 118.2 (2) | Ir22—C206—O206 | 122.7 (6) |
Mo22—Ir22—C204 | 118.3 (2) | Mo21—C206—O206 | 157.2 (7) |
Mo22—Ir22—C206 | 141.0 (2) | Ir21—C207—Mo22 | 80.7 (3) |
Mo22—Ir22—C208 | 44.1 (2) | Ir21—C207—O207 | 124.6 (5) |
Mo22—Ir22—C228 | 54.5 (2) | Mo22—C207—O207 | 154.8 (6) |
C203—Ir22—C204 | 89.8 (3) | Ir22—C208—Mo22 | 81.6 (2) |
C203—Ir22—C206 | 89.1 (3) | Ir22—C208—O208 | 124.6 (5) |
C203—Ir22—C208 | 91.4 (3) | Mo22—C208—O208 | 153.8 (6) |
C203—Ir22—C228 | 103.3 (3) | C210—C209—C213 | 109.2 (7) |
C204—Ir22—C206 | 86.8 (3) | C210—C209—H209 | 125.4 |
C204—Ir22—C208 | 85.7 (3) | C213—C209—H209 | 125.4 |
C204—Ir22—C228 | 166.8 (3) | C209—C210—C211 | 108.0 (8) |
C206—Ir22—C208 | 172.5 (3) | C209—C210—H210 | 126.0 |
C206—Ir22—C228 | 94.2 (3) | C211—C210—H210 | 126.0 |
C208—Ir22—C228 | 92.9 (2) | C210—C211—C212 | 108.7 (7) |
Ir11—Mo11—Ir12 | 57.10 (1) | C210—C211—H211 | 125.6 |
Ir11—Mo11—C105 | 55.5 (2) | C212—C211—H211 | 125.6 |
Ir11—Mo11—C106 | 103.4 (2) | C211—C212—C213 | 107.6 (8) |
Ir11—Mo11—C127 | 47.6 (2) | C211—C212—H212 | 126.2 |
Ir11—Mo11—C128 | 68.3 (1) | C213—C212—H212 | 126.2 |
Ir12—Mo11—C105 | 87.3 (2) | C209—C213—C212 | 106.5 (8) |
Ir12—Mo11—C106 | 56.1 (2) | C209—C213—C214 | 125.3 (9) |
Ir12—Mo11—C127 | 67.7 (2) | C212—C213—C214 | 127.8 (9) |
Ir12—Mo11—C128 | 47.4 (2) | C213—C214—H214b | 109.5 |
C105—Mo11—C106 | 88.7 (3) | C213—C214—H214c | 109.5 |
C105—Mo11—C127 | 100.7 (3) | C213—C214—H214a | 109.5 |
C105—Mo11—C128 | 121.9 (3) | H214b—C214—H214c | 109.5 |
C106—Mo11—C127 | 122.4 (3) | H214b—C214—H214a | 109.5 |
C106—Mo11—C128 | 90.9 (3) | H214c—C214—H214a | 109.5 |
C127—Mo11—C128 | 36.7 (2) | C216—C215—C219 | 108.6 (7) |
Ir11—Mo12—Ir12 | 57.25 (1) | C216—C215—H215 | 125.7 |
Ir11—Mo12—C107 | 55.1 (2) | C219—C215—H215 | 125.7 |
Ir11—Mo12—C108 | 92.3 (2) | C215—C216—C217 | 108.9 (7) |
Ir11—Mo12—C127 | 47.1 (2) | C215—C216—H216 | 125.6 |
Ir11—Mo12—C128 | 68.4 (2) | C217—C216—H216 | 125.6 |
Ir12—Mo12—C107 | 99.5 (2) | C216—C217—C218 | 107.7 (8) |
Ir12—Mo12—C108 | 55.2 (2) | C216—C217—H217 | 126.2 |
Ir12—Mo12—C127 | 67.8 (2) | C218—C217—H217 | 126.2 |
Ir12—Mo12—C128 | 48.1 (2) | C217—C218—C219 | 108.0 (7) |
C107—Mo12—C108 | 89.9 (3) | C217—C218—H218 | 126.0 |
C107—Mo12—C127 | 93.0 (3) | C219—C218—H218 | 126.0 |
C107—Mo12—C128 | 123.2 (3) | C215—C219—C218 | 106.9 (7) |
C108—Mo12—C127 | 122.6 (3) | C215—C219—C220 | 127.7 (7) |
C108—Mo12—C128 | 98.6 (3) | C218—C219—C220 | 125.1 (7) |
C127—Mo12—C128 | 36.8 (2) | C219—C220—H220b | 109.5 |
Ir21—Mo21—Ir22 | 57.04 (1) | C219—C220—H220c | 109.5 |
Ir21—Mo21—C205 | 54.9 (2) | C219—C220—H220a | 109.5 |
Ir21—Mo21—C206 | 93.6 (2) | H220b—C220—H220c | 109.5 |
Ir21—Mo21—C227 | 47.3 (2) | H220b—C220—H220a | 109.5 |
Ir21—Mo21—C228 | 67.3 (1) | H220c—C220—H220a | 109.5 |
Ir22—Mo21—C205 | 97.6 (2) | C222—C221—H221a | 109.5 |
Ir22—Mo21—C206 | 55.6 (2) | C222—C221—H221c | 109.5 |
Ir22—Mo21—C227 | 68.0 (2) | C222—C221—H221b | 109.5 |
Ir22—Mo21—C228 | 47.9 (2) | H221a—C221—H221c | 109.5 |
C205—Mo21—C206 | 88.9 (3) | H221a—C221—H221b | 109.5 |
C205—Mo21—C227 | 94.0 (3) | H221c—C221—H221b | 109.5 |
C205—Mo21—C228 | 122.0 (3) | C221—C222—C223 | 114.4 (7) |
C206—Mo21—C227 | 123.4 (3) | C221—C222—H222b | 108.2 |
C206—Mo21—C228 | 98.6 (3) | C221—C222—H222a | 108.2 |
C227—Mo21—C228 | 35.8 (2) | C223—C222—H222b | 108.2 |
Ir21—Mo22—Ir22 | 57.34 (1) | C223—C222—H222a | 108.2 |
Ir21—Mo22—C207 | 54.9 (2) | H222b—C222—H222a | 109.5 |
Ir21—Mo22—C208 | 95.0 (2) | C222—C223—C224 | 112.4 (6) |
Ir21—Mo22—C227 | 47.7 (2) | C222—C223—H223b | 108.7 |
Ir21—Mo22—C228 | 67.7 (2) | C222—C223—H223a | 108.7 |
Ir22—Mo22—C207 | 93.6 (2) | C224—C223—H223b | 108.7 |
Ir22—Mo22—C208 | 54.3 (2) | C224—C223—H223a | 108.7 |
Ir22—Mo22—C227 | 68.1 (2) | H223b—C223—H223a | 109.5 |
Ir22—Mo22—C228 | 47.9 (2) | C223—C224—C225 | 116.2 (6) |
C207—Mo22—C208 | 86.1 (3) | C223—C224—H224a | 107.8 |
C207—Mo22—C227 | 97.2 (3) | C223—C224—H224b | 107.8 |
C207—Mo22—C228 | 122.5 (3) | C225—C224—H224a | 107.8 |
C208—Mo22—C227 | 122.4 (3) | C225—C224—H224b | 107.8 |
C208—Mo22—C228 | 96.1 (2) | H224a—C224—H224b | 109.5 |
C227—Mo22—C228 | 35.9 (2) | C224—C225—C226 | 112.2 (6) |
C129—S1—C229 | 94.7 (3) | C224—C225—H225b | 108.8 |
Cl1—C01—Cl2 | 105.6 (7) | C224—C225—H225a | 108.8 |
Cl1—C01—H01a | 110.4 | C226—C225—H225b | 108.8 |
Cl1—C01—H01b | 110.5 | C226—C225—H225a | 108.8 |
Cl2—C01—H01a | 110.4 | H225b—C225—H225a | 109.5 |
Cl2—C01—H01b | 110.4 | C225—C226—C227 | 116.8 (6) |
H01a—C01—H01b | 109.4 | C225—C226—H226a | 107.6 |
Ir11—C101—O101 | 172.8 (7) | C225—C226—H226b | 107.6 |
Ir11—C102—O102 | 176.9 (7) | C227—C226—H226a | 107.6 |
Ir12—C103—O103 | 172.1 (6) | C227—C226—H226b | 107.6 |
Ir12—C104—O104 | 177.5 (7) | H226a—C226—H226b | 109.5 |
Ir11—C105—Mo11 | 80.2 (3) | Ir21—C227—Mo21 | 78.1 (2) |
Ir11—C105—O105 | 124.3 (6) | Ir21—C227—Mo22 | 77.3 (2) |
Mo11—C105—O105 | 155.5 (7) | Ir21—C227—C226 | 130.3 (4) |
Ir12—C106—Mo11 | 80.4 (2) | Ir21—C227—C228 | 106.7 (4) |
Ir12—C106—O106 | 122.5 (6) | Mo21—C227—Mo22 | 126.9 (3) |
Mo11—C106—O106 | 156.9 (6) | Mo21—C227—C226 | 113.7 (4) |
Ir11—C107—Mo12 | 81.0 (3) | Mo21—C227—C228 | 71.5 (4) |
Ir11—C107—O107 | 122.2 (6) | Mo22—C227—C226 | 118.2 (4) |
Mo12—C107—O107 | 156.7 (6) | Mo22—C227—C228 | 71.8 (3) |
Ir12—C108—Mo12 | 80.4 (3) | C226—C227—C228 | 122.9 (6) |
Ir12—C108—O108 | 123.3 (5) | Ir22—C228—Mo21 | 77.7 (2) |
Mo12—C108—O108 | 156.3 (6) | Ir22—C228—Mo22 | 77.6 (2) |
C110—C109—C113 | 109.2 (7) | Ir22—C228—C227 | 107.4 (4) |
C110—C109—H109 | 125.4 | Ir22—C228—C229 | 127.1 (4) |
C113—C109—H109 | 125.4 | Mo21—C228—Mo22 | 128.0 (3) |
C109—C110—C111 | 108.3 (7) | Mo21—C228—C227 | 72.7 (4) |
C109—C110—H110 | 125.8 | Mo21—C228—C229 | 116.2 (4) |
C111—C110—H110 | 125.8 | Mo22—C228—C227 | 72.4 (4) |
C110—C111—C112 | 107.4 (7) | Mo22—C228—C229 | 115.2 (4) |
C110—C111—H111 | 126.3 | C227—C228—C229 | 125.5 (6) |
C112—C111—H111 | 126.3 | S1—C229—C228 | 119.2 (5) |
C111—C112—C113 | 107.3 (7) | S1—C229—C230 | 108.1 (5) |
C111—C112—H112 | 126.4 | C228—C229—C230 | 132.7 (6) |
C113—C112—H112 | 126.4 | C130—C230—C229 | 114.9 (6) |
C109—C113—C112 | 107.7 (7) | C130—C230—H230 | 122.6 |
C109—C113—C114 | 125.8 (9) | C229—C230—H230 | 122.6 |
C112—C113—C114 | 126.2 (9) | | |
Symmetry codes: (i) x+1, y, z; (ii) −x+1, −y, −z; (iii) x, y, z−1; (iv) x, −y+1/2, z−1/2; (v) x, y, z+1; (vi) −x, −y, −z+1; (vii) x−1, y, z; (viii) −x+1, −y, −z+1; (ix) −x, −y, −z; (x) −x+2, −y, −z. |
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