| Literature DB >> 32939311 |
Anand Gupta1, Rajesh Deka1, Ray J Butcher2, Harkesh B Singh1.
Abstract
In the title salt, di-μ-oxido-bis-{2,6-bis-[(di-methyl-amino)-meth-yl]phenyl-κC 1}tellurium(-IV) bis[tri-chlorido-(dimethyl sulfoxide-κS)platinate(II)], (C24H38N4O2Te2)[PdCl3(C2H6OS)]2, which crystallizes in the triclinic space group P , each Te atom is in a distorted five-coordinated TeO2N2C square-pyramidal geometry (τ values of 0.026 and 0.001) with the C atoms of the phenyl rings occupying the apical positions. The phenyl rings in the [C24H38N4O2Te2]2+ cation are in a cis arrangement to enable this species to participate in Te⋯Cl cation-anion inter-actions. There are also C-H⋯O inter-actions involving the dimethyl sulfoxide ligands and numerous cation-anion and anion-anion C-H⋯Cl inter-actions, which link the ions into a complex three-dimensional array. © Gupta et al. 2020.Entities:
Keywords: crystal structure; diorganotelluroxonium(IV) cation; heteroleptic diorganotelluride
Year: 2020 PMID: 32939311 PMCID: PMC7472760 DOI: 10.1107/S2056989020011482
Source DB: PubMed Journal: Acta Crystallogr E Crystallogr Commun
Selected geometric parameters (Å, °)
| Te1—O1 | 1.9836 (19) | Te2—O1 | 2.0071 (19) |
| Te1—O2 | 1.9871 (19) | Te2—O2 | 1.9844 (18) |
| Te1—C1 | 2.089 (3) | Te2—N1 | 2.477 (2) |
| Te1—N2 | 2.450 (2) | Te2—N2 | 2.459 (2) |
| Te1—N1 | 2.495 (2) | Te2—C1 | 2.107 (3) |
| O1—Te1—O2 | 76.92 (8) | O2—Te2—O1 | 76.44 (8) |
| O1—Te1—C1 | 96.99 (10) | O2—Te2—C1 | 95.66 (10) |
| O2—Te1—C1 | 93.43 (10) | O1—Te2—C1 | 94.79 (10) |
| O1—Te1—N2 | 150.20 (8) | O2—Te2—N2 | 76.19 (8) |
| O2—Te1—N2 | 75.53 (8) | O1—Te2—N2 | 148.65 (8) |
| C1—Te1—N2 | 73.66 (10) | C1 | 73.06 (10) |
| O1—Te1—N1 | 77.12 (8) | O2—Te2—N1 | 148.72 (7) |
| O2—Te1—N1 | 148.63 (8) | O1—Te2—N1 | 75.46 (8) |
| C1—Te1—N1 | 72.64 (10) | C1 | 73.37 (10) |
| N2—Te1—N1 | 124.18 (8) | N2 | 125.35 (9) |
Figure 1The molecular structure of the [C24H38N4O2Te2]2+ cation, showing the cis arrangement of the phenyl rings with respect to the Te2O2 core. Atomic displacement parameters are drawn at the 30% probability level.
Figure 2Diagram of the [C24H38N4O2Te2]2+ anion and the [PdCl3(DMSO)]− anions linked by Te⋯Cl interactions (shown as dashed lines).
Hydrogen-bond geometry (Å, °)
|
|
| H⋯ |
|
|
|---|---|---|---|---|
| C7—H7 | 0.99 | 2.99 | 3.768 (3) | 136 |
| C7 | 0.99 | 2.90 | 3.663 (3) | 135 |
| C9 | 0.98 | 2.85 | 3.697 (4) | 145 |
| C9 | 0.98 | 2.49 | 3.000 (3) | 112 |
| C9—H9 | 0.98 | 2.64 | 3.355 (4) | 130 |
| C9—H9 | 0.98 | 2.87 | 3.741 (4) | 149 |
| C10 | 0.98 | 2.80 | 3.706 (3) | 154 |
| C10—H10 | 0.98 | 2.57 | 3.078 (4) | 112 |
| C10—H10 | 0.98 | 2.82 | 3.711 (4) | 151 |
| C11 | 0.98 | 2.56 | 3.048 (4) | 110 |
| C11 | 0.98 | 2.91 | 3.639 (4) | 132 |
| C12 | 0.98 | 2.42 | 3.316 (4) | 151 |
| C12 | 0.98 | 2.97 | 3.595 (3) | 123 |
| C12 | 0.98 | 2.80 | 3.678 (4) | 150 |
| C12—H12 | 0.98 | 2.92 | 3.825 (3) | 155 |
| C12—H12 | 0.98 | 2.43 | 2.980 (4) | 115 |
| C21—H21 | 0.98 | 2.77 | 3.628 (3) | 147 |
| C21—H21 | 0.98 | 2.59 | 3.506 (3) | 157 |
| C22—H22 | 0.98 | 2.84 | 3.681 (4) | 144 |
| C22—H22 | 0.98 | 2.86 | 3.670 (4) | 141 |
| C22—H22 | 0.98 | 2.77 | 3.308 (4) | 115 |
| C31—H31 | 0.98 | 2.53 | 3.389 (4) | 147 |
| C31—H31 | 0.98 | 2.94 | 3.796 (4) | 146 |
| C32—H32 | 0.98 | 2.46 | 3.336 (4) | 149 |
| C32—H32 | 0.98 | 2.73 | 3.275 (4) | 115 |
| C32—H32 | 0.98 | 2.58 | 3.541 (4) | 167 |
Symmetry codes: (i) ; (ii) ; (iii) ; (iv) ; (v) ; (vi) ; (vii) .
Figure 3Packing diagram showing how the Te⋯Cl cation–anion interactions, C—H⋯O interactions involving the DMSO ligands, and numerous cation–anion and anion–anion C—H⋯Cl interactions linking these moieties into a complex three-dimensional array (all interactions shown as dashed lines).
Experimental details
| Crystal data | |
| Chemical formula | (C24H38N4O2Te2)[PdCl3(C2H6OS)]2 |
|
| 1251.54 |
| Crystal system, space group | Triclinic, |
| Temperature (K) | 100 |
|
| 9.6333 (19), 12.770 (3), 17.956 (4) |
| α, β, γ (°) | 73.82 (3), 83.55 (3), 88.86 (3) |
|
| 2107.8 (8) |
|
| 2 |
| Radiation type | Mo |
| μ (mm−1) | 2.73 |
| Crystal size (mm) | 0.39 × 0.20 × 0.14 |
| Data collection | |
| Diffractometer | Rigaku Saturn 724 Dual Source CCD |
| Absorption correction | Numerical ( |
|
| 0.417, 0.703 |
| No. of measured, independent and observed [ | 16345, 7532, 6351 |
|
| 0.028 |
| (sin θ/λ)max (Å−1) | 0.602 |
| Refinement | |
|
| 0.022, 0.052, 0.99 |
| No. of reflections | 7532 |
| No. of parameters | 445 |
| H-atom treatment | H-atom parameters constrained |
| Δρmax, Δρmin (e Å−3) | 0.72, −0.95 |
Computer programs: CrystalClear-SM Expert (Rigaku, 2012 ▸), SHELXT (Sheldrick, 2015a ▸), SHELXL2018/3 (Sheldrick, 2015b ▸) and SHELXTL (Sheldrick, 2008 ▸).
| (C24H38N4O2Te2)[PdCl3(C2H6OS)]2 | |
| Triclinic, | |
| Mo | |
| Cell parameters from 4389 reflections | |
| θ = 3.0–25.3° | |
| α = 73.82 (3)° | µ = 2.73 mm−1 |
| β = 83.55 (3)° | |
| γ = 88.86 (3)° | Prism, dark purple |
| 0.39 × 0.20 × 0.14 mm |
| Rigaku Saturn 724 Dual Source CCD diffractometer | 6351 reflections with |
| Detector resolution: 28.5714 pixels mm-1 | |
| ω scans | θmax = 25.4°, θmin = 3.0° |
| Absorption correction: numerical (NUMABS; Rigaku, 1999) | |
| 16345 measured reflections | |
| 7532 independent reflections |
| Refinement on | Primary atom site location: structure-invariant direct methods |
| Least-squares matrix: full | Secondary atom site location: difference Fourier map |
| Hydrogen site location: inferred from neighbouring sites | |
| H-atom parameters constrained | |
| 7532 reflections | (Δ/σ)max = 0.001 |
| 445 parameters | Δρmax = 0.72 e Å−3 |
| 0 restraints | Δρmin = −0.95 e Å−3 |
| Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. |
| Te1 | 0.33401 (2) | 0.04241 (2) | 0.28514 (2) | 0.01035 (6) | |
| Pd1 | 0.94231 (2) | 0.16499 (2) | 0.01042 (2) | 0.01127 (6) | |
| Cl1 | 0.81302 (7) | 0.00483 (6) | 0.05078 (4) | 0.01552 (17) | |
| S1 | 0.89105 (8) | 0.19555 (6) | −0.11264 (4) | 0.01283 (17) | |
| N1A | 0.4790 (2) | 0.2407 (2) | 0.02780 (13) | 0.0115 (6) | |
| C1A | 0.4649 (3) | 0.3347 (2) | 0.14904 (16) | 0.0127 (7) | |
| O1 | 0.40044 (19) | 0.09584 (16) | 0.17231 (10) | 0.0107 (5) | |
| N1 | 0.5460 (2) | −0.0692 (2) | 0.27189 (14) | 0.0133 (6) | |
| C1 | 0.4960 (3) | 0.1100 (2) | 0.32559 (16) | 0.0112 (6) | |
| Te2 | 0.29877 (2) | 0.23691 (2) | 0.13837 (2) | 0.00938 (5) | |
| Pd2 | 0.10998 (2) | 0.68021 (2) | 0.44760 (2) | 0.01459 (6) | |
| S2 | 0.29029 (8) | 0.56851 (7) | 0.47852 (4) | 0.01472 (17) | |
| N2 | 0.2358 (2) | 0.0782 (2) | 0.40747 (13) | 0.0144 (6) | |
| O2 | 0.23723 (19) | 0.18393 (17) | 0.25186 (10) | 0.0114 (5) | |
| N2A | 0.1943 (2) | 0.3983 (2) | 0.17064 (14) | 0.0129 (6) | |
| C2A | 0.4399 (3) | 0.4105 (2) | 0.19095 (16) | 0.0115 (7) | |
| C2 | 0.4621 (3) | 0.1733 (3) | 0.37634 (16) | 0.0147 (7) | |
| Cl3 | 0.96704 (8) | 0.15286 (7) | 0.14002 (4) | 0.01622 (17) | |
| O3 | 0.7830 (2) | 0.27971 (18) | −0.13078 (11) | 0.0175 (5) | |
| C3A | 0.5517 (3) | 0.4697 (3) | 0.20169 (17) | 0.0158 (7) | |
| H3AA | 0.537194 | 0.519754 | 0.232222 | 0.019* | |
| C3 | 0.5686 (3) | 0.2270 (3) | 0.39672 (17) | 0.0176 (7) | |
| H3A | 0.548200 | 0.269940 | 0.432012 | 0.021* | |
| Cl2 | 1.07137 (8) | 0.32486 (6) | −0.02994 (4) | 0.01833 (17) | |
| Cl4 | 0.00771 (8) | 0.63088 (7) | 0.57463 (4) | 0.02292 (19) | |
| O4 | 0.4201 (2) | 0.62606 (18) | 0.48098 (12) | 0.0172 (5) | |
| C4A | 0.6855 (3) | 0.4554 (3) | 0.16736 (17) | 0.0173 (7) | |
| H4AA | 0.762485 | 0.494414 | 0.175776 | 0.021* | |
| C4 | 0.7059 (3) | 0.2181 (3) | 0.36546 (17) | 0.0187 (7) | |
| H4A | 0.777779 | 0.259323 | 0.376730 | 0.022* | |
| Cl5 | 0.21996 (8) | 0.73154 (8) | 0.32293 (4) | 0.0282 (2) | |
| C5 | 0.7392 (3) | 0.1501 (3) | 0.31822 (17) | 0.0160 (7) | |
| H5A | 0.833870 | 0.142102 | 0.299431 | 0.019* | |
| C5A | 0.7069 (3) | 0.3844 (3) | 0.12092 (17) | 0.0149 (7) | |
| H5AA | 0.797667 | 0.377838 | 0.095907 | 0.018* | |
| Cl6 | −0.06703 (9) | 0.80252 (8) | 0.40930 (5) | 0.0279 (2) | |
| C6A | 0.5978 (3) | 0.3236 (3) | 0.11093 (16) | 0.0125 (7) | |
| C6 | 0.6342 (3) | 0.0934 (3) | 0.29826 (16) | 0.0132 (7) | |
| C7 | 0.6628 (3) | 0.0113 (3) | 0.25245 (17) | 0.0147 (7) | |
| H7A | 0.672555 | 0.048960 | 0.195871 | 0.018* | |
| H7B | 0.751358 | −0.026580 | 0.265278 | 0.018* | |
| C7A | 0.6129 (3) | 0.2492 (3) | 0.05866 (16) | 0.0125 (7) | |
| H7AA | 0.686396 | 0.278106 | 0.014850 | 0.015* | |
| H7AB | 0.641317 | 0.175920 | 0.088484 | 0.015* | |
| C8A | 0.2900 (3) | 0.4297 (3) | 0.21981 (16) | 0.0132 (7) | |
| H8AA | 0.268099 | 0.386007 | 0.274743 | 0.016* | |
| H8AB | 0.277568 | 0.507681 | 0.217519 | 0.016* | |
| C8 | 0.3110 (3) | 0.1770 (3) | 0.40978 (17) | 0.0156 (7) | |
| H8A | 0.306764 | 0.180806 | 0.464321 | 0.019* | |
| H8B | 0.266195 | 0.242929 | 0.379013 | 0.019* | |
| C9A | 0.4723 (3) | 0.1439 (3) | −0.00092 (17) | 0.0166 (7) | |
| H9AA | 0.542769 | 0.150699 | −0.045863 | 0.025* | |
| H9AB | 0.379207 | 0.138039 | −0.016649 | 0.025* | |
| H9AC | 0.490338 | 0.078522 | 0.040633 | 0.025* | |
| C9 | 0.5562 (3) | −0.1486 (3) | 0.34914 (17) | 0.0191 (8) | |
| H9A | 0.639146 | −0.193593 | 0.346083 | 0.029* | |
| H9B | 0.472556 | −0.195482 | 0.364070 | 0.029* | |
| H9C | 0.563665 | −0.109263 | 0.388236 | 0.029* | |
| C10A | 0.4566 (3) | 0.3395 (3) | −0.03633 (16) | 0.0160 (7) | |
| H10A | 0.527925 | 0.343701 | −0.080528 | 0.024* | |
| H10B | 0.463240 | 0.404439 | −0.017966 | 0.024* | |
| H10C | 0.363715 | 0.335566 | −0.052866 | 0.024* | |
| C10 | 0.5437 (3) | −0.1274 (3) | 0.21195 (17) | 0.0168 (7) | |
| H10D | 0.629019 | −0.170147 | 0.210198 | 0.025* | |
| H10E | 0.538531 | −0.074539 | 0.160977 | 0.025* | |
| H10F | 0.462038 | −0.176280 | 0.224740 | 0.025* | |
| C11 | 0.2664 (3) | −0.0165 (3) | 0.47220 (17) | 0.0203 (8) | |
| H11A | 0.229057 | −0.003978 | 0.522014 | 0.030* | |
| H11B | 0.367714 | −0.026302 | 0.470967 | 0.030* | |
| H11C | 0.222739 | −0.082175 | 0.466593 | 0.030* | |
| C11A | 0.0504 (3) | 0.3825 (3) | 0.21053 (18) | 0.0187 (8) | |
| H11D | 0.016516 | 0.451347 | 0.219420 | 0.028* | |
| H11E | 0.049883 | 0.326727 | 0.260701 | 0.028* | |
| H11F | −0.010523 | 0.358949 | 0.177925 | 0.028* | |
| C12A | 0.1962 (3) | 0.4811 (3) | 0.09374 (17) | 0.0172 (7) | |
| H12A | 0.167029 | 0.551598 | 0.101602 | 0.026* | |
| H12B | 0.131865 | 0.458418 | 0.062439 | 0.026* | |
| H12C | 0.290992 | 0.488054 | 0.066435 | 0.026* | |
| C12 | 0.0820 (3) | 0.0938 (3) | 0.40960 (17) | 0.0185 (8) | |
| H12D | 0.046264 | 0.111991 | 0.457722 | 0.028* | |
| H12E | 0.036883 | 0.026492 | 0.408038 | 0.028* | |
| H12F | 0.061573 | 0.153370 | 0.364434 | 0.028* | |
| C21 | 0.8346 (3) | 0.0792 (3) | −0.13645 (18) | 0.0201 (7) | |
| H21A | 0.814868 | 0.099776 | −0.190980 | 0.030* | |
| H21B | 0.749658 | 0.049098 | −0.102401 | 0.030* | |
| H21C | 0.908035 | 0.024203 | −0.129171 | 0.030* | |
| C22 | 1.0399 (3) | 0.2339 (3) | −0.18270 (17) | 0.0236 (8) | |
| H22B | 1.012324 | 0.243964 | −0.235132 | 0.035* | |
| H22C | 1.110033 | 0.176508 | −0.172427 | 0.035* | |
| H22D | 1.079343 | 0.302250 | −0.179196 | 0.035* | |
| C31 | 0.2581 (3) | 0.4638 (3) | 0.56735 (19) | 0.0268 (9) | |
| H31B | 0.340628 | 0.417616 | 0.575523 | 0.040* | |
| H31C | 0.177774 | 0.419428 | 0.564930 | 0.040* | |
| H31D | 0.238166 | 0.496447 | 0.610681 | 0.040* | |
| C32 | 0.3259 (3) | 0.4885 (3) | 0.4126 (2) | 0.0272 (9) | |
| H32B | 0.401809 | 0.438141 | 0.429211 | 0.041* | |
| H32C | 0.353752 | 0.536234 | 0.360159 | 0.041* | |
| H32D | 0.241933 | 0.446834 | 0.411990 | 0.041* |
| Te1 | 0.01126 (11) | 0.00795 (11) | 0.01136 (10) | −0.00191 (8) | −0.00056 (8) | −0.00204 (8) |
| Pd1 | 0.01032 (13) | 0.00973 (13) | 0.01451 (12) | −0.00091 (10) | −0.00135 (9) | −0.00456 (9) |
| Cl1 | 0.0150 (4) | 0.0123 (4) | 0.0193 (4) | −0.0034 (3) | −0.0003 (3) | −0.0048 (3) |
| S1 | 0.0130 (4) | 0.0111 (4) | 0.0155 (4) | 0.0003 (3) | −0.0023 (3) | −0.0051 (3) |
| N1A | 0.0113 (13) | 0.0091 (14) | 0.0141 (13) | 0.0003 (11) | −0.0016 (10) | −0.0029 (10) |
| C1A | 0.0155 (16) | 0.0078 (16) | 0.0141 (15) | −0.0024 (13) | −0.0049 (12) | −0.0005 (12) |
| O1 | 0.0134 (11) | 0.0092 (11) | 0.0084 (10) | 0.0014 (9) | −0.0012 (8) | −0.0010 (8) |
| N1 | 0.0150 (14) | 0.0093 (14) | 0.0148 (13) | −0.0005 (11) | −0.0013 (10) | −0.0022 (11) |
| C1 | 0.0120 (16) | 0.0085 (16) | 0.0118 (15) | −0.0052 (13) | −0.0027 (12) | −0.0001 (12) |
| Te2 | 0.00944 (11) | 0.00794 (11) | 0.01094 (10) | −0.00101 (8) | −0.00156 (7) | −0.00269 (8) |
| Pd2 | 0.01263 (13) | 0.01427 (14) | 0.01753 (13) | −0.00153 (10) | −0.00298 (10) | −0.00488 (10) |
| S2 | 0.0148 (4) | 0.0131 (4) | 0.0168 (4) | −0.0020 (3) | −0.0023 (3) | −0.0045 (3) |
| N2 | 0.0128 (13) | 0.0132 (15) | 0.0145 (13) | 0.0004 (12) | 0.0020 (10) | −0.0006 (11) |
| O2 | 0.0143 (11) | 0.0096 (12) | 0.0093 (10) | 0.0006 (9) | 0.0004 (8) | −0.0015 (8) |
| N2A | 0.0111 (13) | 0.0137 (15) | 0.0150 (13) | 0.0021 (11) | −0.0043 (10) | −0.0048 (11) |
| C2A | 0.0118 (16) | 0.0097 (16) | 0.0114 (15) | 0.0010 (13) | −0.0060 (12) | 0.0014 (12) |
| C2 | 0.0173 (17) | 0.0128 (17) | 0.0117 (15) | −0.0006 (14) | −0.0030 (12) | 0.0007 (13) |
| Cl3 | 0.0163 (4) | 0.0178 (4) | 0.0163 (4) | −0.0028 (3) | −0.0007 (3) | −0.0077 (3) |
| O3 | 0.0186 (12) | 0.0151 (13) | 0.0205 (11) | 0.0072 (10) | −0.0058 (9) | −0.0070 (9) |
| C3A | 0.0197 (17) | 0.0130 (18) | 0.0162 (16) | −0.0029 (14) | −0.0094 (13) | −0.0033 (13) |
| C3 | 0.0284 (19) | 0.0117 (17) | 0.0137 (16) | −0.0002 (15) | −0.0073 (14) | −0.0035 (13) |
| Cl2 | 0.0188 (4) | 0.0124 (4) | 0.0234 (4) | −0.0047 (3) | −0.0064 (3) | −0.0025 (3) |
| Cl4 | 0.0210 (4) | 0.0270 (5) | 0.0217 (4) | −0.0029 (4) | 0.0031 (3) | −0.0102 (4) |
| O4 | 0.0134 (11) | 0.0158 (13) | 0.0242 (12) | −0.0039 (10) | −0.0038 (9) | −0.0077 (10) |
| C4A | 0.0141 (17) | 0.0125 (18) | 0.0245 (17) | −0.0067 (14) | −0.0114 (13) | 0.0000 (14) |
| C4 | 0.0202 (18) | 0.0156 (19) | 0.0197 (17) | −0.0065 (14) | −0.0090 (14) | −0.0007 (14) |
| Cl5 | 0.0225 (5) | 0.0388 (6) | 0.0175 (4) | −0.0002 (4) | −0.0016 (3) | 0.0015 (4) |
| C5 | 0.0111 (16) | 0.0161 (18) | 0.0188 (16) | −0.0045 (14) | −0.0037 (13) | −0.0002 (13) |
| C5A | 0.0105 (16) | 0.0129 (18) | 0.0195 (16) | 0.0009 (13) | −0.0055 (13) | 0.0001 (13) |
| Cl6 | 0.0236 (5) | 0.0292 (5) | 0.0349 (5) | 0.0099 (4) | −0.0122 (4) | −0.0126 (4) |
| C6A | 0.0148 (16) | 0.0090 (16) | 0.0117 (15) | 0.0000 (13) | −0.0053 (12) | 0.0020 (12) |
| C6 | 0.0151 (17) | 0.0118 (17) | 0.0104 (15) | 0.0000 (13) | −0.0021 (12) | 0.0009 (12) |
| C7 | 0.0118 (16) | 0.0155 (18) | 0.0151 (16) | −0.0018 (14) | 0.0000 (12) | −0.0019 (13) |
| C7A | 0.0113 (16) | 0.0111 (17) | 0.0127 (15) | −0.0020 (13) | −0.0004 (12) | 0.0006 (12) |
| C8A | 0.0152 (16) | 0.0101 (17) | 0.0167 (16) | −0.0003 (13) | −0.0041 (13) | −0.0065 (13) |
| C8 | 0.0219 (18) | 0.0112 (17) | 0.0131 (15) | 0.0023 (14) | 0.0007 (13) | −0.0035 (13) |
| C9A | 0.0168 (17) | 0.0155 (18) | 0.0188 (16) | −0.0036 (14) | 0.0013 (13) | −0.0080 (14) |
| C9 | 0.0214 (18) | 0.0132 (18) | 0.0189 (17) | 0.0041 (15) | −0.0033 (13) | 0.0020 (13) |
| C10A | 0.0162 (17) | 0.0148 (18) | 0.0147 (16) | −0.0010 (14) | −0.0005 (13) | −0.0004 (13) |
| C10 | 0.0157 (17) | 0.0166 (18) | 0.0188 (16) | −0.0011 (14) | 0.0026 (13) | −0.0075 (14) |
| C11 | 0.0222 (18) | 0.0190 (19) | 0.0149 (16) | −0.0012 (15) | 0.0013 (13) | 0.0021 (14) |
| C11A | 0.0130 (17) | 0.021 (2) | 0.0243 (17) | 0.0042 (15) | −0.0003 (13) | −0.0117 (15) |
| C12A | 0.0222 (18) | 0.0097 (17) | 0.0197 (17) | 0.0032 (14) | −0.0062 (13) | −0.0029 (13) |
| C12 | 0.0132 (16) | 0.0193 (19) | 0.0200 (17) | −0.0016 (14) | 0.0029 (13) | −0.0025 (14) |
| C21 | 0.0275 (19) | 0.0146 (18) | 0.0232 (18) | −0.0016 (15) | −0.0103 (14) | −0.0106 (14) |
| C22 | 0.0209 (18) | 0.031 (2) | 0.0174 (17) | −0.0031 (16) | 0.0018 (14) | −0.0058 (15) |
| C31 | 0.0218 (19) | 0.019 (2) | 0.0300 (19) | −0.0012 (16) | −0.0004 (15) | 0.0081 (15) |
| C32 | 0.024 (2) | 0.028 (2) | 0.042 (2) | 0.0050 (17) | −0.0120 (16) | −0.0271 (18) |
| Te1—O1 | 1.9836 (19) | C4—H4A | 0.9500 |
| Te1—O2 | 1.9871 (19) | C5—C6 | 1.389 (4) |
| Te1—C1 | 2.089 (3) | C5—H5A | 0.9500 |
| Te1—N2 | 2.450 (2) | C5A—C6A | 1.375 (4) |
| Te1—N1 | 2.495 (2) | C5A—H5AA | 0.9500 |
| Te1—Te2 | 3.1222 (12) | C6A—C7A | 1.506 (4) |
| Pd1—S1 | 2.2440 (9) | C6—C7 | 1.507 (4) |
| Pd1—Cl2 | 2.3049 (12) | C7—H7A | 0.9900 |
| Pd1—Cl1 | 2.3091 (11) | C7—H7B | 0.9900 |
| Pd1—Cl3 | 2.3278 (9) | C7A—H7AA | 0.9900 |
| S1—O3 | 1.477 (2) | C7A—H7AB | 0.9900 |
| S1—C21 | 1.768 (3) | C8A—H8AA | 0.9900 |
| S1—C22 | 1.777 (3) | C8A—H8AB | 0.9900 |
| N1A—C9A | 1.471 (4) | C8—H8A | 0.9900 |
| N1A—C7A | 1.477 (4) | C8—H8B | 0.9900 |
| N1A—C10A | 1.483 (4) | C9A—H9AA | 0.9800 |
| C1A—C2A | 1.384 (4) | C9A—H9AB | 0.9800 |
| C1A—C6A | 1.407 (4) | C9A—H9AC | 0.9800 |
| Te2—O1 | 2.0071 (19) | C9—H9A | 0.9800 |
| Te2—O2 | 1.9844 (18) | C9—H9B | 0.9800 |
| Te2—N1A | 2.477 (2) | C9—H9C | 0.9800 |
| Te2—N2A | 2.459 (2) | C10A—H10A | 0.9800 |
| Te2—C1A | 2.107 (3) | C10A—H10B | 0.9800 |
| N1—C10 | 1.471 (4) | C10A—H10C | 0.9800 |
| N1—C7 | 1.484 (4) | C10—H10D | 0.9800 |
| N1—C9 | 1.485 (4) | C10—H10E | 0.9800 |
| C1—C2 | 1.387 (4) | C10—H10F | 0.9800 |
| C1—C6 | 1.400 (4) | C11—H11A | 0.9800 |
| Pd2—S2 | 2.2444 (10) | C11—H11B | 0.9800 |
| Pd2—Cl5 | 2.2891 (11) | C11—H11C | 0.9800 |
| Pd2—Cl4 | 2.2997 (11) | C11A—H11D | 0.9800 |
| Pd2—Cl6 | 2.3194 (11) | C11A—H11E | 0.9800 |
| S2—O4 | 1.474 (2) | C11A—H11F | 0.9800 |
| S2—C32 | 1.769 (3) | C12A—H12A | 0.9800 |
| S2—C31 | 1.773 (3) | C12A—H12B | 0.9800 |
| N2—C11 | 1.476 (4) | C12A—H12C | 0.9800 |
| N2—C8 | 1.481 (4) | C12—H12D | 0.9800 |
| N2—C12 | 1.489 (4) | C12—H12E | 0.9800 |
| N2A—C11A | 1.477 (4) | C12—H12F | 0.9800 |
| N2A—C8A | 1.479 (4) | C21—H21A | 0.9800 |
| N2A—C12A | 1.486 (4) | C21—H21B | 0.9800 |
| C2A—C3A | 1.389 (4) | C21—H21C | 0.9800 |
| C2A—C8A | 1.518 (4) | C22—H22B | 0.9800 |
| C2—C3 | 1.382 (5) | C22—H22C | 0.9800 |
| C2—C8 | 1.516 (4) | C22—H22D | 0.9800 |
| C3A—C4A | 1.397 (4) | C31—H31B | 0.9800 |
| C3A—H3AA | 0.9500 | C31—H31C | 0.9800 |
| C3—C4 | 1.393 (4) | C31—H31D | 0.9800 |
| C3—H3A | 0.9500 | C32—H32B | 0.9800 |
| C4A—C5A | 1.391 (4) | C32—H32C | 0.9800 |
| C4A—H4AA | 0.9500 | C32—H32D | 0.9800 |
| C4—C5 | 1.384 (4) | ||
| O1—Te1—O2 | 76.92 (8) | C6—C5—H5A | 120.0 |
| O1—Te1—C1 | 96.99 (10) | C6A—C5A—C4A | 120.5 (3) |
| O2—Te1—C1 | 93.43 (10) | C6A—C5A—H5AA | 119.7 |
| O1—Te1—N2 | 150.20 (8) | C4A—C5A—H5AA | 119.7 |
| O2—Te1—N2 | 75.53 (8) | C5A—C6A—C1A | 118.4 (3) |
| C1—Te1—N2 | 73.66 (10) | C5A—C6A—C7A | 123.1 (3) |
| O1—Te1—N1 | 77.12 (8) | C1A—C6A—C7A | 118.5 (3) |
| O2—Te1—N1 | 148.63 (8) | C5—C6—C1 | 117.9 (3) |
| C1—Te1—N1 | 72.64 (10) | C5—C6—C7 | 123.2 (3) |
| N2—Te1—N1 | 124.18 (8) | C1—C6—C7 | 118.8 (3) |
| O1—Te1—Te2 | 38.79 (5) | N1—C7—C6 | 109.5 (2) |
| O2—Te1—Te2 | 38.14 (5) | N1—C7—H7A | 109.8 |
| C1—Te1—Te2 | 97.50 (8) | C6—C7—H7A | 109.8 |
| N2—Te1—Te2 | 113.10 (6) | N1—C7—H7B | 109.8 |
| N1—Te1—Te2 | 114.34 (6) | C6—C7—H7B | 109.8 |
| S1—Pd1—Cl2 | 88.13 (4) | H7A—C7—H7B | 108.2 |
| S1—Pd1—Cl1 | 91.84 (4) | N1A—C7A—C6A | 110.0 (2) |
| Cl2—Pd1—Cl1 | 179.97 (3) | N1A—C7A—H7AA | 109.7 |
| S1—Pd1—Cl3 | 170.82 (3) | C6A—C7A—H7AA | 109.7 |
| Cl2—Pd1—Cl3 | 90.42 (4) | N1A—C7A—H7AB | 109.7 |
| Cl1—Pd1—Cl3 | 89.61 (4) | C6A—C7A—H7AB | 109.7 |
| O3—S1—C21 | 107.75 (14) | H7AA—C7A—H7AB | 108.2 |
| O3—S1—C22 | 109.19 (14) | N2A—C8A—C2A | 109.6 (2) |
| C21—S1—C22 | 100.00 (17) | N2A—C8A—H8AA | 109.7 |
| O3—S1—Pd1 | 111.49 (9) | C2A—C8A—H8AA | 109.7 |
| C21—S1—Pd1 | 114.91 (11) | N2A—C8A—H8AB | 109.7 |
| C22—S1—Pd1 | 112.80 (12) | C2A—C8A—H8AB | 109.7 |
| C9A—N1A—C7A | 112.2 (2) | H8AA—C8A—H8AB | 108.2 |
| C9A—N1A—C10A | 109.0 (2) | N2—C8—C2 | 109.5 (2) |
| C7A—N1A—C10A | 110.5 (2) | N2—C8—H8A | 109.8 |
| C9A—N1A—Te2 | 112.60 (18) | C2—C8—H8A | 109.8 |
| C7A—N1A—Te2 | 104.52 (16) | N2—C8—H8B | 109.8 |
| C10A—N1A—Te2 | 107.85 (16) | C2—C8—H8B | 109.8 |
| C2A—C1A—C6A | 121.7 (3) | H8A—C8—H8B | 108.2 |
| C2A—C1A—Te2 | 119.5 (2) | N1A—C9A—H9AA | 109.5 |
| C6A—C1A—Te2 | 118.8 (2) | N1A—C9A—H9AB | 109.5 |
| Te1—O1—Te2 | 102.96 (8) | H9AA—C9A—H9AB | 109.5 |
| C10—N1—C7 | 111.5 (2) | N1A—C9A—H9AC | 109.5 |
| C10—N1—C9 | 109.8 (2) | H9AA—C9A—H9AC | 109.5 |
| C7—N1—C9 | 110.4 (2) | H9AB—C9A—H9AC | 109.5 |
| C10—N1—Te1 | 113.63 (17) | N1—C9—H9A | 109.5 |
| C7—N1—Te1 | 103.85 (17) | N1—C9—H9B | 109.5 |
| C9—N1—Te1 | 107.35 (16) | H9A—C9—H9B | 109.5 |
| C2—C1—C6 | 122.4 (3) | N1—C9—H9C | 109.5 |
| C2—C1—Te1 | 118.6 (2) | H9A—C9—H9C | 109.5 |
| C6—C1—Te1 | 119.0 (2) | H9B—C9—H9C | 109.5 |
| O2—Te2—O1 | 76.44 (8) | N1A—C10A—H10A | 109.5 |
| O2—Te2—C1A | 95.66 (10) | N1A—C10A—H10B | 109.5 |
| O1—Te2—C1A | 94.79 (10) | H10A—C10A—H10B | 109.5 |
| O2—Te2—N2A | 76.19 (8) | N1A—C10A—H10C | 109.5 |
| O1—Te2—N2A | 148.65 (8) | H10A—C10A—H10C | 109.5 |
| C1A—Te2—N2A | 73.06 (10) | H10B—C10A—H10C | 109.5 |
| O2—Te2—N1A | 148.72 (7) | N1—C10—H10D | 109.5 |
| O1—Te2—N1A | 75.46 (8) | N1—C10—H10E | 109.5 |
| C1A—Te2—N1A | 73.37 (10) | H10D—C10—H10E | 109.5 |
| N2A—Te2—N1A | 125.35 (9) | N1—C10—H10F | 109.5 |
| O2—Te2—Te1 | 38.20 (6) | H10D—C10—H10F | 109.5 |
| O1—Te2—Te1 | 38.25 (5) | H10E—C10—H10F | 109.5 |
| C1A—Te2—Te1 | 97.51 (8) | N2—C11—H11A | 109.5 |
| N2A—Te2—Te1 | 113.27 (6) | N2—C11—H11B | 109.5 |
| N1A—Te2—Te1 | 112.83 (6) | H11A—C11—H11B | 109.5 |
| S2—Pd2—Cl5 | 86.92 (4) | N2—C11—H11C | 109.5 |
| S2—Pd2—Cl4 | 91.79 (4) | H11A—C11—H11C | 109.5 |
| Cl5—Pd2—Cl4 | 177.60 (3) | H11B—C11—H11C | 109.5 |
| S2—Pd2—Cl6 | 176.40 (3) | N2A—C11A—H11D | 109.5 |
| Cl5—Pd2—Cl6 | 89.84 (4) | N2A—C11A—H11E | 109.5 |
| Cl4—Pd2—Cl6 | 91.39 (4) | H11D—C11A—H11E | 109.5 |
| O4—S2—C32 | 108.18 (15) | N2A—C11A—H11F | 109.5 |
| O4—S2—C31 | 107.93 (15) | H11D—C11A—H11F | 109.5 |
| C32—S2—C31 | 99.92 (18) | H11E—C11A—H11F | 109.5 |
| O4—S2—Pd2 | 113.54 (9) | N2A—C12A—H12A | 109.5 |
| C32—S2—Pd2 | 111.49 (11) | N2A—C12A—H12B | 109.5 |
| C31—S2—Pd2 | 114.78 (11) | H12A—C12A—H12B | 109.5 |
| C11—N2—C8 | 111.0 (2) | N2A—C12A—H12C | 109.5 |
| C11—N2—C12 | 109.6 (2) | H12A—C12A—H12C | 109.5 |
| C8—N2—C12 | 112.5 (2) | H12B—C12A—H12C | 109.5 |
| C11—N2—Te1 | 107.77 (17) | N2—C12—H12D | 109.5 |
| C8—N2—Te1 | 104.65 (16) | N2—C12—H12E | 109.5 |
| C12—N2—Te1 | 111.16 (18) | H12D—C12—H12E | 109.5 |
| Te2—O2—Te1 | 103.65 (8) | N2—C12—H12F | 109.5 |
| C11A—N2A—C8A | 110.7 (2) | H12D—C12—H12F | 109.5 |
| C11A—N2A—C12A | 110.0 (2) | H12E—C12—H12F | 109.5 |
| C8A—N2A—C12A | 111.2 (3) | S1—C21—H21A | 109.5 |
| C11A—N2A—Te2 | 115.2 (2) | S1—C21—H21B | 109.5 |
| C8A—N2A—Te2 | 105.52 (15) | H21A—C21—H21B | 109.5 |
| C12A—N2A—Te2 | 103.88 (17) | S1—C21—H21C | 109.5 |
| C1A—C2A—C3A | 119.0 (3) | H21A—C21—H21C | 109.5 |
| C1A—C2A—C8A | 118.5 (3) | H21B—C21—H21C | 109.5 |
| C3A—C2A—C8A | 122.5 (3) | S1—C22—H22B | 109.5 |
| C3—C2—C1 | 118.5 (3) | S1—C22—H22C | 109.5 |
| C3—C2—C8 | 122.6 (3) | H22B—C22—H22C | 109.5 |
| C1—C2—C8 | 118.8 (3) | S1—C22—H22D | 109.5 |
| C2A—C3A—C4A | 119.6 (3) | H22B—C22—H22D | 109.5 |
| C2A—C3A—H3AA | 120.2 | H22C—C22—H22D | 109.5 |
| C4A—C3A—H3AA | 120.2 | S2—C31—H31B | 109.5 |
| C2—C3—C4 | 119.9 (3) | S2—C31—H31C | 109.5 |
| C2—C3—H3A | 120.0 | H31B—C31—H31C | 109.5 |
| C4—C3—H3A | 120.0 | S2—C31—H31D | 109.5 |
| C5A—C4A—C3A | 120.5 (3) | H31B—C31—H31D | 109.5 |
| C5A—C4A—H4AA | 119.8 | H31C—C31—H31D | 109.5 |
| C3A—C4A—H4AA | 119.8 | S2—C32—H32B | 109.5 |
| C5—C4—C3 | 120.9 (3) | S2—C32—H32C | 109.5 |
| C5—C4—H4A | 119.5 | H32B—C32—H32C | 109.5 |
| C3—C4—H4A | 119.5 | S2—C32—H32D | 109.5 |
| C4—C5—C6 | 120.0 (3) | H32B—C32—H32D | 109.5 |
| C4—C5—H5A | 120.0 | H32C—C32—H32D | 109.5 |
| C6A—C1A—C2A—C3A | −6.1 (4) | C2—C1—C6—C5 | −5.3 (4) |
| Te2—C1A—C2A—C3A | 176.0 (2) | Te1—C1—C6—C5 | 172.1 (2) |
| C6A—C1A—C2A—C8A | 170.7 (3) | C2—C1—C6—C7 | 171.6 (3) |
| Te2—C1A—C2A—C8A | −7.1 (3) | Te1—C1—C6—C7 | −11.0 (4) |
| C6—C1—C2—C3 | 4.0 (4) | C10—N1—C7—C6 | 161.0 (2) |
| Te1—C1—C2—C3 | −173.4 (2) | C9—N1—C7—C6 | −76.6 (3) |
| C6—C1—C2—C8 | −173.5 (3) | Te1—N1—C7—C6 | 38.2 (2) |
| Te1—C1—C2—C8 | 9.1 (4) | C5—C6—C7—N1 | 153.4 (3) |
| C1A—C2A—C3A—C4A | 2.8 (4) | C1—C6—C7—N1 | −23.3 (4) |
| C8A—C2A—C3A—C4A | −173.9 (3) | C9A—N1A—C7A—C6A | −160.8 (2) |
| C1—C2—C3—C4 | 1.0 (4) | C10A—N1A—C7A—C6A | 77.3 (3) |
| C8—C2—C3—C4 | 178.4 (3) | Te2—N1A—C7A—C6A | −38.5 (3) |
| C2A—C3A—C4A—C5A | 1.7 (4) | C5A—C6A—C7A—N1A | −150.9 (3) |
| C2—C3—C4—C5 | −4.5 (4) | C1A—C6A—C7A—N1A | 26.6 (4) |
| C3—C4—C5—C6 | 3.1 (4) | C11A—N2A—C8A—C2A | 162.0 (2) |
| C3A—C4A—C5A—C6A | −2.9 (5) | C12A—N2A—C8A—C2A | −75.3 (3) |
| C4A—C5A—C6A—C1A | −0.3 (4) | Te2—N2A—C8A—C2A | 36.7 (3) |
| C4A—C5A—C6A—C7A | 177.2 (3) | C1A—C2A—C8A—N2A | −23.8 (4) |
| C2A—C1A—C6A—C5A | 4.9 (4) | C3A—C2A—C8A—N2A | 153.0 (3) |
| Te2—C1A—C6A—C5A | −177.2 (2) | C11—N2—C8—C2 | 78.9 (3) |
| C2A—C1A—C6A—C7A | −172.8 (3) | C12—N2—C8—C2 | −157.9 (2) |
| Te2—C1A—C6A—C7A | 5.1 (3) | Te1—N2—C8—C2 | −37.1 (2) |
| C4—C5—C6—C1 | 1.7 (4) | C3—C2—C8—N2 | −154.2 (3) |
| C4—C5—C6—C7 | −175.0 (3) | C1—C2—C8—N2 | 23.1 (4) |
| H··· | ||||
| C7—H7 | 0.99 | 2.99 | 3.768 (3) | 136 |
| C7 | 0.99 | 2.90 | 3.663 (3) | 135 |
| C9 | 0.98 | 2.85 | 3.697 (4) | 145 |
| C9 | 0.98 | 2.49 | 3.000 (3) | 112 |
| C9—H9 | 0.98 | 2.64 | 3.355 (4) | 130 |
| C9—H9 | 0.98 | 2.87 | 3.741 (4) | 149 |
| C10 | 0.98 | 2.80 | 3.706 (3) | 154 |
| C10—H10 | 0.98 | 2.57 | 3.078 (4) | 112 |
| C10—H10 | 0.98 | 2.82 | 3.711 (4) | 151 |
| C11 | 0.98 | 2.56 | 3.048 (4) | 110 |
| C11 | 0.98 | 2.91 | 3.639 (4) | 132 |
| C12 | 0.98 | 2.42 | 3.316 (4) | 151 |
| C12 | 0.98 | 2.97 | 3.595 (3) | 123 |
| C12 | 0.98 | 2.80 | 3.678 (4) | 150 |
| C12—H12 | 0.98 | 2.92 | 3.825 (3) | 155 |
| C12—H12 | 0.98 | 2.43 | 2.980 (4) | 115 |
| C21—H21 | 0.98 | 2.77 | 3.628 (3) | 147 |
| C21—H21 | 0.98 | 2.59 | 3.506 (3) | 157 |
| C22—H22 | 0.98 | 2.84 | 3.681 (4) | 144 |
| C22—H22 | 0.98 | 2.86 | 3.670 (4) | 141 |
| C22—H22 | 0.98 | 2.77 | 3.308 (4) | 115 |
| C31—H31 | 0.98 | 2.53 | 3.389 (4) | 147 |
| C31—H31 | 0.98 | 2.94 | 3.796 (4) | 146 |
| C32—H32 | 0.98 | 2.46 | 3.336 (4) | 149 |
| C32—H32 | 0.98 | 2.73 | 3.275 (4) | 115 |
| C32—H32 | 0.98 | 2.58 | 3.541 (4) | 167 |