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Phospho­rescent mono- and diiridium(III) complexes cyclo­metalated by fluorenyl- or phenyl-pyridino ligands with bulky substituents, as prospective OLED dopants

aDepartment of Chemistry, College of Sciences and Humanities in Al-Kharj, Prince Sattam bin Abdulaziz University, Al Kharj 11942, Saudi Arabia, bLaboratory of Structure Determination, Development, and Application of Molecular Material, Department of Chemistry, University of Abdelhamid Ibn Badis BP 227, Mostaganem 27000, Algeria, and cDepartment of Chemistry, University of Durham, South Road, Durham DH1 3LE, United Kingdom
*Correspondence e-mail: a.s.batsanov@durham.ac.uk

Edited by W. T. A. Harrison, University of Aberdeen, Scotland (Received 7 January 2020; accepted 7 February 2020; online 18 February 2020)

The crystal structures of tris­[9,9-dihexyl-2-(5-meth­oxy­pyridin-2-yl-κN)-9H-fluoren-3-yl-κC3]iridium pentane monosolvate, [Ir(C31H38NO)3]·C5H12, (I), di-μ2-chlorido-bis­{bis­[2-(5-fluoro­pyridin-2-yl)-9,9-dihexyl-9H-fluoren-3-yl]iridium} pentane 0.3-solvate, [Ir2(C30H35FN)4Cl2]·0.3C5H12, (II), di-μ2-cyanato-bis­{bis­[9,9-dihexyl-2-(5-meth­oxy­pyridin-2-yl)-9H-fluoren-1-yl]iridium} pentane monosolvate, [Ir2(C31H38NO)4(NCO)2(NCO)2]·C5H12, (III), and {μ-N,N′-bis­[3,5-bis­(tri­fluoro­meth­yl)phen­yl]oxamidato}bis(bis{2-[4-(2,4,6-trimethylphenyl)pyridin-2-yl]phenyl-κ2C1,N′}iridium)–chloro­benzene–pentane (1/2.3/0.4), [Ir2(C20H19N)4(C18H6F12N2O2)]·2.3C6H5Cl·0.4C5H12, (IV), synthesized in the quest for organic light-emitting devices, were determined. The bis-μ2-chloro and bis-μ2-cyanato complexes have ΔΔ and ΛΛ configurations of the distorted octa­hedral Ir centres in racemic crystals, whereas the oxamido complex has a centrosymmetric (meso) structure with the ΔΛ configuration. The bridging oxamido moiety has a nearly planar anti geometry. All structures show substantial disorder of both host mol­ecules and solvents of crystallization.

1. Chemical context

Over the two decades since the pioneering work of Baldo et al. (1998[Baldo, M. A., O'Brien, D. F., You, Y., Shoustikov, A., Sibley, S., Thompson, M. E. & Forrest, S. R. (1998). Nature, 395, 151-154.]), cyclo­metalated IrIII complexes have been developed as emitters (phospho­rescent dopants) for organic light-emitting diodes (OLEDs) or light-emitting electrochemical cells (LECs) (Li et al., 2018[Li, G., Congrave, D. G., Zhu, D., Su, Z. & Bryce, M. R. (2018). Polyhedron, 140, 146-157.]; Adeloye, 2019[Adeloye, A. O. (2019). Materials, 12, 2734.]). These complexes are structurally and synthetically versatile. A large contribution of the Ir orbitals to the excited state results in efficient spin-orbit coupling, allowing in principle the harvesting of all the electro-generated excitons and a 100% inter­nal quantum efficiency of electro-phospho­rescence. Because the luminescent properties are metal-ligand based, colour fine-tuning can be achieved by choosing the ligands (of which phenyl­pyridine, ppy, is by far the most important) and substituents to systematically vary the electronic and steric properties, or by incorporation of ancillary ligands. Originally the research focused on mono-iridium species, because the di-iridium complexes then known (mostly bis-μ-chloro bridged) proved generally poor emitters because of their electron-withdrawing bridges; for example [Ir(ppy)2Cl]2 has a quantum yield 80 times lower than fac-Ir(ppy)3 (King et al., 1985[King, K. A., Spellane, P. J. & Watts, R. J. (1985). J. Am. Chem. Soc. 107, 1431-1432.]).

[Scheme 1]
[Scheme 2]
[Scheme 3]
[Scheme 4]

The mono-iridium complex (I)[link], has shown external quantum efficiency (EQE) in devices of 4.8% and current efficiency of 14 cd A−1, compared to 0.9% and 3 cd A−1 for complex (II)[link], which is nevertheless exceptionally good for its class (M'hamedi et al., 2012[M'hamedi, A., Batsanov, A. S., Fox, M. A., Bryce, M. R., Abdullah, K., Al-Attar, H. A. & Monkman, A. P. (2012). J. Mater. Chem. 22, 13529-13540.]). Better results (2.6% and 8 cd A−1) were obtained with complex (III)[link], although NCO ligands are also electron-withdrawing. Later some bridges were found to be propitious for high-yield phospho­rescence, particularly di­aryl­hydrazido (Congrave et al., 2017[Congrave, D. G., Hsu, Y., Batsanov, A. S., Beeby, A. & Bryce, M. R. (2017). Organometallics, 36, 981-993.]), oxamido and di­aryl­oxamido ligands (Graf et al., 2013[Graf, M., Czerwieniec, R. & Sünkel, K. (2013). Z. Anorg. Allg. Chem. 639, 1090-1094.]; M'hamedi et al., 2017[M'hamedi, A., Fox, M. A., Batsanov, A. S., Al-Attar, H. A., Monkman, A. P. & Bryce, M. R. (2017). J. Mater. Chem. C, 5, 6777-6789.]). Here we report the X-ray crystal structures of complexes (I)–(IV), in relation to their optoelectronic properties.

It is noteworthy that the optoelectronic properties of such complexes depend strongly on the position of the substituents in the pyridine ring. Whereas both electron-donating (OMe) or electron-withdrawing (F) substituents are known to lower the device efficiency of mono-iridium complexes – probably by perturbing the electron and hole mobilities and hence reducing the exiton formation (Al-Attar et al., 2011[Al-Attar, H. A., Griffiths, G. C., Moore, T. N., Tavasli, M., Fox, M. A., Bryce, M. R. & Monkman, A. P. (2011). Adv. Funct. Mater. 21, 2376-2382.]) – a substituent para to the N atom lowers the device efficiencies drastically (M'hamedi et al., 2012[M'hamedi, A., Batsanov, A. S., Fox, M. A., Bryce, M. R., Abdullah, K., Al-Attar, H. A. & Monkman, A. P. (2012). J. Mater. Chem. 22, 13529-13540.]).

2. Structural commentary

The mononuclear complex (I)[link] (Fig. 1[link]) crystallized as a pentane monosolvate, like its isomer (Ia), which had the meth­oxy substituent in the 4- rather than 5-position of the pyridine ring (M'hamedi et al., 2012[M'hamedi, A., Batsanov, A. S., Fox, M. A., Bryce, M. R., Abdullah, K., Al-Attar, H. A. & Monkman, A. P. (2012). J. Mater. Chem. 22, 13529-13540.]), and shows a rather similar mol­ecular geometry. Both structures show extensive disorder; however, while in (Ia) it is confined to the n-hexyl chains and the solvent, in (I)[link] the disorder (between two half-occupied positions) involves one ligand entirely, most of another one (except the pyridine ring) and both n-hexyl chains of the third ligand, as well as the pentane mol­ecule (Fig. 2[link]). The Ir coordination in (I)[link] is distorted fac-octa­hedral, with each Ir—N bond in a trans orientation to an Ir—C bond, confirming the earlier assessment from NMR spectra (M'hamedi et al., 2012[M'hamedi, A., Batsanov, A. S., Fox, M. A., Bryce, M. R., Abdullah, K., Al-Attar, H. A. & Monkman, A. P. (2012). J. Mater. Chem. 22, 13529-13540.]). The mean distances Ir—N = 2.13 (1) and Ir—C = 2.02 (1) Å are slightly longer than those in (Ia) (2.119 and 2.006 Å, respectively) and similar to those in the unsubstituted Ir(ppy)3, both in its trigonal (Breu et al., 2005[Breu, J., Stössel, P., Schrader, S., Starukhin, A., Finkenzeller, W. J. & Yersin, H. (2005). Chem. Mater. 17, 1745-1752.]) and tetra­gonal polymorphs (Berger et al., 2010[Berger, R. J. F., Stammler, H.-G., Neumann, B. & Mitzel, N. W. (2010). Eur. J. Inorg. Chem. pp. 1613-1617.]; Takayasu et al., 2013[Takayasu, S., Suzuki, T. & Shinozaki, K. (2013). J. Phys. Chem. B, 117, 9449-9456.]; Wang et al., 2013[Wang, P., Wang, F.-F., Chen, Y., Niu, Q., Lu, L., Wang, H.-M., Gao, X.-C., Wei, B., Wu, H.-W., Cai, X. & Zou, D. (2013). J. Mater. Chem. C, 1, 4821-4825.]).

[Figure 1]
Figure 1
The mol­ecular structure of (I)[link], showing 50% probability displacement ellipsoids for non-H atoms. The disorder and all H atoms are omitted for clarity.
[Figure 2]
Figure 2
Disorder in the structure of (I)[link]; H atoms are omitted. All disordered fragments have 50% occupancies

Complex (II)[link] crystallized from chloro­benzene/pentane as a non-stoichiometric pentane solvate, in a triclinic structure with one independent mol­ecule in a general position. In contrast, its analogues with non-substituted (IIa) and 4-fluorinated (IIb) pyridyl rings (M'hamedi et al., 2012[M'hamedi, A., Batsanov, A. S., Fox, M. A., Bryce, M. R., Abdullah, K., Al-Attar, H. A. & Monkman, A. P. (2012). J. Mater. Chem. 22, 13529-13540.]), which crystallized from the same solvents as the chloro­benzene solvates, as well a CH2Cl2/water solvate of IIa (IIa′) (Bettington et al., 2006[Bettington, S., Tavasli, M., Bryce, M. R., Batsanov, A. S., Thompson, A. L., Al Attar, H. A., Dias, F. B. & Monkman, A. P. (2006). J. Mater. Chem. 16, 1046-1052.]), all form isomorphous ortho­rhom­bic crystals (space group Fddd) with the crystallographic mol­ecular symmetry 222. Notably, the analogue of (II)[link] with 4-meth­oxy-substituted pyridine rings (IIc) also crystallized in a triclinic structure, with the lattice parameters and host mol­ecules' packing broadly similar to those of (II)[link], albeit with more solvent of crystallization (two chloro­benzene and three pentane mol­ecules per formula unit) and correspondingly expanded unit-cell volume (M'hamedi et al., 2012[M'hamedi, A., Batsanov, A. S., Fox, M. A., Bryce, M. R., Abdullah, K., Al-Attar, H. A. & Monkman, A. P. (2012). J. Mater. Chem. 22, 13529-13540.]). The mol­ecular geometry of (II)[link] (Fig. 3[link]), as that of (IIc), only approximately conforms to C2 symmetry: the Ir2Cl2 system is not planar, as in (IIa) and (IIb), but folded by 7.7 (1)° (II)[link] or 8.26 (3)° (IIc) along the Cl⋯Cl vector. In (II)[link], the iridium atoms have distorted octa­hedral coordination with the N atoms trans to one another and both C atoms trans to bridging chloro ligands. The mean bond lengths Ir—Cl = 2.507 (2), Ir—N = 2.036 (5) and Ir—C = 1.998 (6) Å are not substanti­ally different from those in (IIa) [2.498 (1), 2.038 (5) and 1.993 (6) Å, respectively] or (IIb) [2.498 (2), 2.016 (7) and 1.977 (8) Å, respectively], although the Ir1⋯Ir2 distance in (II)[link] [3.740 (1) Å] is appreciably longer than in (IIa) or (IIb) (3.675 or 3.674 Å, respectively). Both Ir centres in the mol­ecule of (II)[link] have the same configuration: either ΔΔ or ΛΛ, the crystal being racemic. The n-hexyl chains of the ligands show complicated disorder (Fig. 4[link]), being superimposed upon a pentane mol­ecule of crystallization with a partial (ca 30%) occupancy.

[Figure 3]
Figure 3
The mol­ecular structure of (II)[link], showing 30% probability displacement ellipsoids and the notation of pyridyl rings. The disorder and all H atoms are omitted.
[Figure 4]
Figure 4
Disorder in the structure of (II)[link], showing occupancies. H atoms are omitted.

Near-parallel alignment of pyridyl rings coordinated to different Ir atoms [inter­planar angles Py1/Py = 13.4 (2)°, Py2/Py4 = 6.3 (3)°, see Fig. 3[link]], may seem propitious to intra­molecular ππ stacking, which is important for optoelectronic properties in these phases. However, with the parallel slip distance of 2.73 Å between rings Py1 and Py3, and of 3.62 Å between Py2 and Py4, the π-systems of the former pair overlap only on the fringes and the latter not at all. The closest contacts are C10⋯C46 = 3.35 (1) and C11⋯C47 = 3.10 (1) Å in the Py1/Py3 pair and C28⋯C64 = 3.51 (1) and C29⋯C65 = 3.21 (1) Å for Py2/Py4. Other di­chloro-bridged complexes show a similar pattern: in (IIa) and (IIb), the Py/Py angles are 9.4 (3) and 6.3 (4)°, with parallel slips of 2.94 and 2.88 Å, respectively. In (IIc), the two Py/Py pairs are even more unequal than in (II)[link]: one showing a fringe overlap [Py/Py angle = 5.1 (1)°, slip = 3.0 Å, shortest C⋯C contacts of 3.36 (1) and 3.42 (1) Å] and the other a more substantial overlap [Py/Py angle = 7.6 (1)°, slip of only 2.03 Å] and the mean inter­planar separation being 3.21 Å.

Complex (III)[link] (Fig. 5[link]) crystallized as a pentane monosolvate in a centrosymmetric monoclinic structure with two mol­ecules per asymmetric unit. Like (II)[link], (III)[link] crystallized as a racemate; the mol­ecule has no crystallographic symmetry but an approximate local twofold symmetry relating the iridium centres, which have the same configurations. Thus, mol­ecules with ΔΔ or ΛΛ configurations are equally present, whereas the previously reported analogues of (III)[link] with non-substituted (IIIa) or 4-fluorinated (IIIb) pyridyl rings (M'hamedi et al., 2012[M'hamedi, A., Batsanov, A. S., Fox, M. A., Bryce, M. R., Abdullah, K., Al-Attar, H. A. & Monkman, A. P. (2012). J. Mater. Chem. 22, 13529-13540.]) gave non-solvated chiral crystals (space group P21), which were isomorphous and contained one independent mol­ecule each. The precision of structure (III)[link] is limited, due to massive disorder, generally weak diffraction intensities and, possibly, incommensurate modulation along the a* direction, as indicated by `streaky' reflection peaks. The intra­molecular Ir⋯Ir distances in (III)[link], 3.410 (1) and 3.432 (1) Å, are similar to those in (IIIa) [3.402 (1) Å] and IIIb [3.425 (1) Å] and ca 0.3 Å shorter than in chloro-bridged complexes. Similarly to (II)[link] and especially to (IIc), in each independent mol­ecule one pair of pyridyl rings shows substantial ππ stacking [inter­planar Py/Py angles of 11.4 (3) and 10.7 (4)°, slips of 1.90 Å, mean inter­planar separations of 3.25 Å], the other only a fringe overlap [Py/Py angles = 13.9 (3) and 19.5 (4)°, slips of 2.88 and 2.83 Å]. In this structure, the n-hexyl chains also show extensive disorder (Fig. 6[link]), which could be only imperfectly resolved. These chains surround well-defined voids containing disordered solvent, which was masked. The electron density maps, and the shape and size of the voids suggest the solvent to be pentane rather than chloro­benzene.

[Figure 5]
Figure 5
The mol­ecular structure of (III)[link], showing 30% probability displacement ellipsoids for non-H atoms. The disorder and all H atoms are omitted for clarity.
[Figure 6]
Figure 6
Disorder in the structure of (III)[link], showing occupancies. H atoms are omitted.

In fact, for such diiridium complexes with monoatomic bridges, both metal centres have to adopt the same chirality: the meso diastereomer with opposite (ΔΛ) configurations of the two iridium centres would have sterically impossible short intra­molecular contacts between the cyclo­metalating ligands. With longer bridges, however, both the ΔΔ/ΛΛ and meso isomers are sterically possible – and in some cases have been isolated and structurally characterized (Congrave et al., 2017[Congrave, D. G., Hsu, Y., Batsanov, A. S., Beeby, A. & Bryce, M. R. (2017). Organometallics, 36, 981-993.]). Thus, the mol­ecule of (IV)[link] (Fig. 7[link]) is crystallographically centrosymmetric, i.e. meso. As in complexes (II)[link] and (III)[link], the Ir atoms in (IV)[link] have a distorted octa­hedral coordination with the pyridine N atoms in trans positions to each other. The bridging oxamido ligand adopts the anti geometry, its central C2N2O2 moiety is almost planar, the 3,5-tri­fluoro­methyl­ated arene ring is inclined to its plane by 47.3 (1)° and the Ir atom deviates from it by 0.334 (4) Å, which amounts to an 11.2 (1)° fold of the chelate ring along the O1⋯N11 vector [symmetry code: (i) 1 − x, 1 − y, 1 − z]. In both independent cyclo­metalating ligands, the mesityl substituent is almost perpendicular to the pyridine ring [dihedral angles 85.9 (1) and 81.5 (1)°]. The Ir1—N1i bond of 2.182 (2) Å is substanti­ally longer than in the analogue with a 4-tert-butyl­phenyl substituent at this N atom [2.147 (3) Å, see above]. The CF3 groups and the solvent of crystallization are disordered (Fig. 8[link]).

[Figure 7]
Figure 7
The mol­ecular structure of (IV)[link], showing 50% probability displacement ellipsoids for non-H atoms. Symmetry code (1): 1 − x, 1 − y, 1 − z.
[Figure 8]
Figure 8
The disorder of the CF3 groups (a), (b), chloro­benzene of crystallization (c) and chloro­benzene/pentane site-sharing (d) [symmetry code (1): −x, −y, −z] in the structure of (IV)[link].

Recently, we prepared and characterized two close analogues of (IV)[link], which proved efficient as dopants in phospho­r­escent organic light-emitting devices (M'hamedi et al., 2017[M'hamedi, A., Fox, M. A., Batsanov, A. S., Al-Attar, H. A., Monkman, A. P. & Bryce, M. R. (2017). J. Mater. Chem. C, 5, 6777-6789.]), viz. tetra­kis­[2-phenyl-4-(mesit­yl)pyridine-C2,N′]-bis­(μ-oxa­mid­ato)diiridium (IVa) with an unsubstituted oxamidato bridge, and its derivative with an N,N′-bis­(4-tert-butyl­phen­yl)-substituted bridge (IVb). As in (IV)[link], both have an anti-configuration of the bridge: (IVb) certainly, (IVa) most probably, although in the latter the bridge is disordered, as in (μ2-oxamidato)tetra­kis­(5-methyl-2-(pyridin-2-yl)phen­yl)diiridium (V), reported by Graf et al. (2013[Graf, M., Czerwieniec, R. & Sünkel, K. (2013). Z. Anorg. Allg. Chem. 639, 1090-1094.]). It is noteworthy that both (IVb) and (V), like (IV)[link], are meso (ΔΛ) diastereomers where the Ir centres are related by a crystallographic inversion centre (IVb) or mirror plane (V), whereas mol­ecule (IVa) lies on a crystallographic twofold axis in the centrosymmetric space group Pbcm, i.e. the crystal is a racemate of ΔΔ and ΛΛ diastereomers.

3. Supra­molecular features

The packing of (I)–(III) is defined by the flexible and extensively disordered n-hexyl substituents, with the remaining gaps filled by pentane solvent mol­ecules. There are few inter­molecular contacts between aromatic moieties, and those of the edge-to-edge kind; no ππ stacking or inter­calation exists. This promises better solubility and compatibility with the host polymer and, indeed, can explain the relatively high efficiency of these complexes in optoelectronic devices (M'hamedi et al., 2012[M'hamedi, A., Batsanov, A. S., Fox, M. A., Bryce, M. R., Abdullah, K., Al-Attar, H. A. & Monkman, A. P. (2012). J. Mater. Chem. 22, 13529-13540.]). The structure of (IV)[link] is also devoid of any ππ stacking; the contacts between all aromatic systems, whether ppy moieties, mesityl substituents or chloro­benzene mol­ecules of crystallization, are of edge-to-face (`πσ') type.

4. Database survey

The Cambridge Crystallographic Database (CSD, version 5.40, including updates up to August 2019; Groom et al., 2016[Groom, C. R., Bruno, I. J., Lightfoot, M. P. & Ward, S. C. (2016). Acta Cryst. B72, 171-179.]) was searched for bis-chloro-bridged diiridium complexes with cyclo­metalating fluorenyl-pyridino ligands. No structures were found besides ACISUB (IIa′), NIFKEU (IIa), NIFKAQ (IIb) and NIFJUJ (IIc), discussed above. A search for similar bis-cyanato-bridged complexes returned structures NIFJOD (IIIa) and NIFJIX (IIIb), also discussed above. No Ir(μ2-X)Ir analogues with other X ligands were found. A search for anti-oxamido-bridged diiridium complexes with two chelating phenyl­pyridyl moieties (with any substituents) at each Ir atom, returned three structures discussed above, viz. SAWDIG (IVa), SAWDEC (IVb) and GIRMIF (V). The only mono-iridium complexes cyclo­metalated by three fluorenyl-pyridino derivatives, are NIFJET (Ia, see above) and tris­(2-(pyridin-2-yl)spiro­[fluorene-9,9′-xanthen]-3-yl)-iridium, SAWRIU (Ren et al., 2017[Ren, B.-Y., Guo, R. D., Zhong, D.-K., Ou, Ch.-J., Xiong, G., Zhao, X.-H., Sun, Y.-G., Jurow, M., Kang, J., Zhao, Y., Li, Sh.-B., You, L.-X., Wang, L.-W., Liu, Y. & Huang, W. (2017). Inorg. Chem. 56, 8397-8407.]).

Of the four structures of fac-Ir(ppy)3 present in the CSD, KAVJOH is the trigonal polymorph (Breu et al., 2005[Breu, J., Stössel, P., Schrader, S., Starukhin, A., Finkenzeller, W. J. & Yersin, H. (2005). Chem. Mater. 17, 1745-1752.]), KAVJOH01 (Berger et al., 2010[Berger, R. J. F., Stammler, H.-G., Neumann, B. & Mitzel, N. W. (2010). Eur. J. Inorg. Chem. pp. 1613-1617.]) and KAVJOH03 (Takayasu et al., 2013[Takayasu, S., Suzuki, T. & Shinozaki, K. (2013). J. Phys. Chem. B, 117, 9449-9456.]) refer to the same tetra­gonal form (space group [\overline P]421c) at 100 and 193 K, respectively, whereas KAVJOH02 (Wang et al., 2013[Wang, P., Wang, F.-F., Chen, Y., Niu, Q., Lu, L., Wang, H.-M., Gao, X.-C., Wei, B., Wu, H.-W., Cai, X. & Zou, D. (2013). J. Mater. Chem. C, 1, 4821-4825.]) is probably the latter structure solved in a wrong space group ([\overline P]4).

5. Synthesis and crystallization

Complexes (I)[link], (II)[link] and (III)[link] were synthesized as described elsewhere (M'hamedi et al., 2012[M'hamedi, A., Batsanov, A. S., Fox, M. A., Bryce, M. R., Abdullah, K., Al-Attar, H. A. & Monkman, A. P. (2012). J. Mater. Chem. 22, 13529-13540.]), viz. (I)[link] and (II)[link] by the reaction of the corresponding fluorenyl­pyridine with Ir(acac)3 or IrCl3, respectively, (III)[link] by reaction of the meth­oxy-substituted analogue of (II)[link] (i.e. di-chloro-bridged complex) with Bu4N+NCO. All three complexes were recrystallized from the mixed solvents chloro­benzene/pentane.

Complex (IV)[link] was prepared following the previous procedure for the synthesis of diiridium(III) complexes with bridging oxamidato ligands (M'hamedi et al., 2017[M'hamedi, A., Fox, M. A., Batsanov, A. S., Al-Attar, H. A., Monkman, A. P. & Bryce, M. R. (2017). J. Mater. Chem. C, 5, 6777-6789.]): a mixture of sodium methoxide (20.8 mg, 3.0 eq.) in methanol (2 ml), and N,N′-bis­(3,5-bis­(tri­fluoro­methyl­phen­yl)oxamide (98.6 mg, 1.5 eq.) in methanol (6 ml) and the corresponding di­chloro-bridged dimer (Rota Martir et al., 2016[Rota Martir, D., Momblona, C., Pertegás, A., Cordes, D. B., Slawin, A. M. Z., Bolink, H. J. & Zysman-Colman, E. (2016). Appl. Mater. Interfaces, 8, 33907-33915.]) (200 mg, 0.128 mmol) in THF (15 ml) gave a product that was purified by column chromatography over silica gel, eluting with di­chloro­methane (saturated with K2CO3 and 2% Et3N) to give (IV)[link] as a yellow–orange coloured solid (141 mg, 58% yield). Crystals were grown from a chloro­benzene/pentane solution. MS (MALDI–TOF) m/z 1984.2 ([M + H, 191Ir, 193Ir], 100%). Calculated for C98H78F12Ir2N6O2 m/z 1984.53.

6. Refinement

Crystal data, data collection and structure refinement details are summarized in Table 1[link].

Table 1
Experimental details

  (I) (II) (III) (IV)
Crystal data
Chemical formula [Ir(C31H38NO)3]·C5H12 [Ir2(C30H35FN)4Cl2]·0.3C5H12 [Ir2(C31H38NO)4(NCO)2]·C5H12 [Ir2(C20H19N)4(C18H6F12N2O2)]·2.3C6H5Cl·0.4C5H12
Mr 1586.21 2191.30 2303.07 2271.78
Crystal system, space group Triclinic, P[\overline{1}] Triclinic, P[\overline{1}] Monoclinic, P21/c Triclinic, P[\overline{1}]
Temperature (K) 120 120 120 120
a, b, c (Å) 16.4880 (5), 17.0003 (5), 17.0288 (5) 12.2744 (7), 17.6132 (10), 25.3966 (15) 38.976 (6), 21.615 (3), 28.759 (4) 11.8734 (5), 14.2267 (6), 16.6076 (7)
α, β, γ (°) 91.9252 (12), 97.8137 (12), 117.3489 (11) 105.119 (2), 93.787 (2), 90.779 (2) 90, 108.920 (3), 90 110.386 (2), 106.524 (2), 96.303 (2)
V3) 4175.2 (3) 5286.2 (5) 22920 (6) 2452.00 (18)
Z 2 2 8 1
Radiation type Mo Kα Mo Kα Mo Kα Mo Kα
μ (mm−1) 1.65 2.62 2.38 2.85
Crystal size (mm) 0.11 × 0.07 × 0.04 0.14 × 0.1 × 0.04 0.2 × 0.1 × 0.01 0.12 × 0.08 × 0.04
 
Data collection
Diffractometer Bruker SMART CCD 6000 Bruker SMART CCD 6000 Bruker SMART CCD 6000 Bruker D8 Venture
Absorption correction Multi-scan (SADABS; Krause et al., 2015[Krause, L., Herbst-Irmer, R., Sheldrick, G. M. & Stalke, D. (2015). J. Appl. Cryst. 48, 3-10.]) Integration (SADABS; Krause et al., 2015[Krause, L., Herbst-Irmer, R., Sheldrick, G. M. & Stalke, D. (2015). J. Appl. Cryst. 48, 3-10.]) Multi-scan (SADABS; Krause et al., 2015[Krause, L., Herbst-Irmer, R., Sheldrick, G. M. & Stalke, D. (2015). J. Appl. Cryst. 48, 3-10.]) Integration (SADABS; Krause et al., 2015[Krause, L., Herbst-Irmer, R., Sheldrick, G. M. & Stalke, D. (2015). J. Appl. Cryst. 48, 3-10.])
Tmin, Tmax 0.803, 0.850 0.735, 0.927 0.809, 1.000 0.770, 0.913
No. of measured, independent and observed [I > 2σ(I)] reflections 46917, 19128, 13949 48264, 18623, 12096 95765, 40676, 19348 54411, 14405, 12696
Rint 0.071 0.065 0.143 0.032
(sin θ/λ)max−1) 0.650 0.595 0.601 0.705
 
Refinement
R[F2 > 2σ(F2)], wR(F2), S 0.042, 0.076, 0.91 0.041, 0.103, 0.95 0.077, 0.185, 0.97 0.028, 0.073, 1.06
No. of reflections 19128 18623 40676 14405
No. of parameters 1358 1342 2479 702
No. of restraints 1114 2905 2600 593
H-atom treatment H-atom parameters constrained H-atom parameters constrained H-atom parameters constrained H atoms treated by a mixture of independent and constrained refinement
Δρmax, Δρmin (e Å−3) 1.73, −0.86 1.39, −0.76 2.80, −2.20 0.96, −1.01
Computer programs: SMART (Bruker, 2001[Bruker (2001). SMART and SAINT. Bruker AXS Inc., Madison, Wisconsin, USA.]), SAINT (Bruker, 2001[Bruker (2001). SMART and SAINT. Bruker AXS Inc., Madison, Wisconsin, USA.], 2008[Bruker (2001). SAINT. Bruker AXS Inc., Madison, Wisconsin, USA.], 2016[Bruker (2016). SAINT. Bruker AXS Inc., Madison, Wisconsin, USA.], 2017[Bruker (2017). APEX3. Bruker AXS Inc., Madison, Wisconsin, USA.]), APEX3 (Bruker, 2016[Bruker (2016). SAINT. Bruker AXS Inc., Madison, Wisconsin, USA.]), SHELXS (Sheldrick, 2008[Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.]), SHELXT2018 (Sheldrick, 2015a[Sheldrick, G. M. (2015a). Acta Cryst. A71, 3-8.]), SHELXL2018 (Sheldrick, 2015b[Sheldrick, G. M. (2015b). Acta Cryst. C71, 3-8.]) and OLEX2 (Dolomanov et al., 2009[Dolomanov, O. V., Bourhis, L. J., Gildea, R. J., Howard, J. A. K. & Puschmann, H. (2009). J. Appl. Cryst. 42, 339-341.]).

In structure (I)[link], the entire cyclo­metalating ligand N3^C37, ligand N1^C1 except the pyridyl ring and the methyl atom C67, and n-hexyl substituents (except atoms C75 and C76) in the ligand N2^C19 are disordered equally between two positions (one of them labelled B). In the pentane solvent mol­ecule, all atoms except C(1S) are also disordered between two positions (alternative carbon positions are primed).

In structure (II)[link], atom C18 of the fluorene ring and both n-hexyl chains attached to it (except the C82 atom), chains C93—C94—C95—C96 and C105—C106—C107—C108 (with their respective H atoms) are disordered over two sets of sites with occupancies 2/3 and 1/3. The butyl chain at C110 is disordered between positions C111—C112—C113—C114 and C211—C212—C213—C214, the butyl chain at C116 is disordered between positions C117—C118—C119—C120 and C217—C218—C219—C220 (with respective H atoms); both in a 0.6:0.4 ratio, respectively. The ethyl group at C100 is disordered between positions C101—C102 and C201—C202 in a 0.75:0.25 ratio. All minor positions are labelled B. The pentane mol­ecule of crystallization, C1S—C2S—C3S—C4S—C5S (with respective H atoms) shares the site with disordered n-hexyl groups and was refined with a 0.3 occupancy.

In structure (III)[link], the ethyl group at C100 is disordered between positions C101—C102 and C125—C126 and the butyl group at C104 between positions C105—C106—C107—C108 and C10A—C10B—C10C—C10D, with occupancies 2/3 and 1/3, respectively, in both cases. A methyl­ene group is disordered between positions C80′ and C80B with occupancies 0.6 and 0.4 and a di­methyl­ene fragment is disordered between positions C204—C205 and C20B—C20C with occupancies 0.7 and 0.3, respectively. The propyl chain at C211 is disordered between positions C212—C213—C214 and C21B—C21C—C21D, and the butyl chain at C216 is disordered between positions C217—C218—C219—C220 and C21E—C21F—C21G—C21H with equal (0.5) occupancies in both cases. The structure contains enclosed solvent-accessible voids of 374 Å3 (four per unit cell), occupied by disordered solvent, which could not be refined at atomic resolution and was masked using the OLEX2 SMTBX solvent-masking procedure based on Rees et al. (2005[Rees, B., Jenner, L. & Yusupov, M. (2005). Acta Cryst. D61, 1299-1301.]). The diffuse electron density in the voids being too low for chloro­benzene, the integral of 70 e per void can be inter­preted as two pentane mol­ecules (42 e each).

In structures (I)–(III), all H atoms were permitted to ride in geometrically idealized positions with C—H = 0.95, 0.99 and 0.98 Å for aromatic, methyl­ene and methyl C atoms, respectively.

In structure (IV)[link], aromatic H atoms were permitted to ride in geometrically idealized positions with C—H = 0.95 Å. Methyl groups were ascribed idealized geometry (C—H = 0.98 Å) and were permitted to rotate around the C—C bonds (with a common refined Uiso for all H atoms of each group), except the C48H3 group, which was treated as ideally disordered between two opposite orientations. For the latter and aromatic H atoms, Uiso(H) = 1.2Ueq(C). The C31F3 group is disordered (by rotation about the C—C bond) between orientations A and B with occupancies of 0.774 (5) and 0.226 (5), respectively, while the C30F3 group is disordered by a similar rotation and tilt of the C—C bond, between orientations A and B with occupancies of 0.586 (15) and 0.414 (15), respectively. The chloro­benzene mol­ecule in a general position has the chlorine atom disordered equally between positions Cl1 and Cl2. The void around the inversion centre (0, 0, 0) with the solvent-accessible volume of 204 Å3 is shared by ca 0.15 of a chloro­benzene and 0.20 of a pentane mol­ecule, refined at atomic resolution; the occupancies are in agreement with the integral electron density of 33.4 e per void, as estimated by OLEX2 SMTBX. The benzene ring has crystallographic inversion symmetry: the Cl atom is disordered between two positions related by this inversion. The central pentane atom C61 lies at the inversion centre, the adjacent atom is disordered equally between two positions with the terminal atom ordered. The pentane H atoms were not located. A strong peak of residual electron density (4.2 e Å−3) near the Ir1 atom can be inter­preted as an alternative position, Ir1, of this atom, due to a whole-mol­ecule disordered by a 12° rotation around its (crystallographic) inversion centre. Refinement of the occupancies of Ir1 and Ir2 (assuming equal ADPs) converged at 0.9817 (6) and 0.0183 (6), respectively, with a Ir1⋯Ir2 distance of 0.62 Å.

Supporting information


Computing details top

Data collection: SMART (Bruker, 2001) for (I), (II), (III); APEX3 (Bruker, 2016) for (IV). Cell refinement: SAINT (Bruker, 2008) for (I); SMART (Bruker, 2001) for (II); SAINT (Bruker, 2016) for (III); SAINT (Bruker, 2017) for (IV). Data reduction: SAINT (Bruker, 2008) for (I); SAINT (Bruker, 2001) for (II); SAINT (Bruker, 2016) for (III); SAINT (Bruker, 2017) for (IV). Program(s) used to solve structure: SHELXS (Sheldrick, 2008) for (I), (II); SHELXT2018 (Sheldrick, 2015a) for (III); SHELXS2013 (Sheldrick, 2008) for (IV). For all structures, program(s) used to refine structure: SHELXL2018 (Sheldrick, 2015b); molecular graphics: OLEX2 (Dolomanov et al., 2009); software used to prepare material for publication: OLEX2 (Dolomanov et al., 2009).

\ Tris[9,9-dihexyl-2-(5-methoxypyridin-2-yl-κN)-9H-fluoren-3-\ yl-κC3]iridium pentane monosolvate (I) top
Crystal data top
[Ir(C31H38NO)3]·C5H12Z = 2
Mr = 1586.21F(000) = 1672
Triclinic, P1Dx = 1.262 Mg m3
a = 16.4880 (5) ÅMo Kα radiation, λ = 0.71073 Å
b = 17.0003 (5) ÅCell parameters from 9920 reflections
c = 17.0288 (5) Åθ = 2.4–26.4°
α = 91.9252 (12)°µ = 1.65 mm1
β = 97.8137 (12)°T = 120 K
γ = 117.3489 (11)°Block, yellow
V = 4175.2 (3) Å30.11 × 0.07 × 0.04 mm
Data collection top
Bruker SMART CCD 6000
diffractometer
19128 independent reflections
Radiation source: sealed X-ray tube13949 reflections with I > 2σ(I)
Parallel,graphite monochromatorRint = 0.071
Detector resolution: 5.6 pixels mm-1θmax = 27.5°, θmin = 1.2°
ω scansh = 2121
Absorption correction: multi-scan
(SADABS; Krause et al., 2015)
k = 2222
Tmin = 0.803, Tmax = 0.850l = 2222
46917 measured reflections
Refinement top
Refinement on F21114 restraints
Least-squares matrix: fullHydrogen site location: mixed
R[F2 > 2σ(F2)] = 0.042H-atom parameters constrained
wR(F2) = 0.076 w = 1/[σ2(Fo2) + (0.026P)2]
where P = (Fo2 + 2Fc2)/3
S = 0.91(Δ/σ)max = 0.004
19128 reflectionsΔρmax = 1.73 e Å3
1358 parametersΔρmin = 0.85 e Å3
Special details top

Experimental. The data collection nominally covered full sphere of reciprocal space, by a combination of 4 runs of narrow-frame ω-scans (scan width 0.3° ω, 60s exposure, 2 x 600 + 552 +50 scans), every run at a different φ and/or 2θ angle. Crystal to detector distance 4.84 cm.

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.

Refinement. extensive disorder

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
Ir0.31386 (2)0.66708 (2)0.41146 (2)0.01857 (4)
O20.13331 (19)0.60982 (18)0.66372 (15)0.0417 (7)
N10.36370 (19)0.7927 (2)0.47826 (16)0.0199 (7)
N20.21147 (18)0.59240 (19)0.48141 (16)0.0171 (6)
C70.3206 (2)0.8412 (3)0.4527 (2)0.0247 (8)
C80.3470 (2)0.9236 (3)0.4933 (2)0.0332 (10)
H80.3159760.9566740.4756630.040*
C90.4172 (2)0.9587 (3)0.5587 (2)0.0279 (9)
H90.4351091.0153000.5860990.033*
C100.4604 (2)0.9088 (3)0.5834 (2)0.0314 (9)
C110.4323 (2)0.8266 (2)0.5417 (2)0.0274 (9)
H110.4626780.7928250.5585750.033*
C190.2515 (2)0.5464 (2)0.3469 (2)0.0215 (8)
C200.2749 (2)0.5202 (3)0.2775 (2)0.0264 (8)
H200.3251180.5627310.2554320.032*
C210.2255 (3)0.4334 (3)0.2407 (2)0.0308 (9)
C220.1493 (3)0.3698 (3)0.2695 (2)0.0381 (10)
C230.1240 (2)0.3930 (3)0.3370 (2)0.0361 (10)
H230.0722090.3501700.3571250.043*
C240.1752 (2)0.4793 (2)0.3762 (2)0.0237 (8)
C250.1543 (2)0.5059 (2)0.4501 (2)0.0193 (7)
C260.0853 (2)0.4518 (2)0.4915 (2)0.0241 (8)
H260.0443330.3921690.4691970.029*
C270.0751 (2)0.4820 (2)0.5630 (2)0.0238 (8)
H270.0285850.4436970.5910560.029*
C280.1344 (3)0.5694 (2)0.5937 (2)0.0235 (8)
C290.2009 (2)0.6224 (2)0.55021 (19)0.0203 (8)
H290.2409320.6827560.5709540.024*
C300.2415 (3)0.3895 (3)0.1730 (2)0.0333 (9)
C310.3118 (3)0.4221 (3)0.1271 (2)0.0375 (10)
H310.3576500.4828730.1350770.045*
C320.3126 (3)0.3625 (3)0.0698 (2)0.0446 (12)
H320.3597150.3834650.0377240.054*
C330.2469 (3)0.2742 (3)0.0580 (2)0.0477 (12)
H330.2500020.2348260.0189910.057*
C340.1762 (3)0.2424 (3)0.1028 (2)0.0430 (11)
H340.1302270.1816370.0939340.052*
C350.1742 (3)0.3005 (3)0.1605 (2)0.0377 (10)
C360.1066 (3)0.2798 (3)0.2189 (3)0.0441 (11)
C670.0931 (3)1.0219 (3)0.0702 (3)0.0469 (12)
H67A0.0598460.9816900.1194320.070*0.5
H67B0.1449461.0760600.0824820.070*0.5
H67C0.0507161.0376300.0467620.070*0.5
H67D0.0458860.9851000.1161020.070*0.5
H67E0.1390361.0765000.0878520.070*0.5
H67F0.0636061.0372900.0303820.070*0.5
C680.0762 (3)0.5530 (3)0.7158 (2)0.0499 (13)
H68A0.0108130.5291200.6918590.075*
H68B0.0880560.5872800.7672550.075*
H68C0.0906690.5036980.7238690.075*
C750.1016 (3)0.2037 (3)0.2673 (3)0.0473 (12)
H75A0.0764960.1486490.2301310.057*
H75B0.0568360.1936990.3039610.057*
C760.1918 (3)0.2166 (3)0.3164 (3)0.0440 (12)
H76A0.2375100.2274150.2805490.053*
H76B0.2163900.2703650.3550890.053*
O10.5212 (7)0.9382 (8)0.6548 (6)0.030 (2)0.5
C10.2209 (6)0.7022 (5)0.3565 (5)0.0169 (11)*0.5
C20.1481 (5)0.6589 (6)0.2929 (5)0.0171 (11)*0.5
H20.1329630.6006820.2710900.020*0.5
C30.0975 (5)0.7001 (5)0.2611 (4)0.0143 (18)*0.5
C40.1153 (5)0.7841 (5)0.2928 (4)0.0179 (16)*0.5
C50.1847 (5)0.8282 (5)0.3568 (4)0.0170 (16)*0.5
H50.1971330.8854570.3790830.020*0.5
C60.2368 (5)0.7866 (5)0.3899 (4)0.0146 (19)*0.5
C120.0208 (5)0.6692 (5)0.1928 (4)0.0177 (19)*0.5
C130.0233 (6)0.5908 (6)0.1417 (5)0.0215 (12)*0.5
H130.0051640.5455890.1482700.026*0.5
C140.0937 (6)0.5791 (6)0.0814 (5)0.0220 (12)*0.5
H140.1260140.5244780.0477080.026*0.5
C150.1180 (6)0.6469 (5)0.0693 (5)0.025 (2)*0.5
H150.1702290.6355520.0303280.030*0.5
C160.0749 (5)0.7244 (5)0.1199 (4)0.0204 (17)*0.5
H160.0921590.7701730.1126750.025*0.5
C170.0054 (5)0.7359 (5)0.1821 (4)0.0196 (16)*0.5
C180.0503 (5)0.8155 (5)0.2457 (5)0.0155 (16)0.5
C550.5425 (8)1.0169 (9)0.7041 (7)0.029 (3)0.5
H55A0.5695551.0687140.6743560.043*0.5
H55B0.5868211.0239260.7517230.043*0.5
H55C0.4855991.0122790.7199370.043*0.5
C560.0105 (6)0.8302 (6)0.2995 (5)0.0164 (18)0.5
H56A0.0464930.8558520.2689750.020*0.5
H56B0.0307570.8744920.3450760.020*0.5
C570.0772 (5)0.7467 (5)0.3321 (5)0.0207 (16)0.5
H57A0.1259930.7065480.2876900.025*0.5
H57B0.0433430.7149480.3546200.025*0.5
C580.1226 (5)0.7682 (5)0.3964 (4)0.0243 (16)0.5
H58A0.0725990.8130720.4373730.029*0.5
H58B0.1591390.7964320.3717330.029*0.5
C590.1837 (8)0.6938 (7)0.4382 (6)0.033 (2)0.5
H59A0.1484030.6641440.4622730.039*0.5
H59B0.2022530.7181340.4820330.039*0.5
C600.2756 (6)0.6198 (5)0.3798 (4)0.0272 (17)0.5
H60A0.2943830.6503730.3381830.033*0.5
H60B0.3261330.5940730.4115430.033*0.5
C610.2663 (5)0.5447 (5)0.3399 (4)0.0271 (17)0.5
H61A0.2531140.5107420.3804400.041*0.5
H61B0.2154740.5691530.3092280.041*0.5
H61C0.3242250.5054680.3039130.041*0.5
C620.1071 (5)0.9027 (6)0.2087 (5)0.0211 (17)0.5
H62A0.1448510.9507170.2527250.025*0.5
H62B0.0634410.9198870.1777350.025*0.5
C630.1717 (6)0.8980 (6)0.1551 (6)0.026 (2)0.5
H63A0.2109840.8746850.1840620.031*0.5
H63B0.1335540.8549050.1078320.031*0.5
C640.2333 (5)0.9862 (5)0.1264 (5)0.0309 (18)0.5
H64A0.2697251.0294770.1740360.037*0.5
H64B0.2776550.9776670.0979660.037*0.5
C650.1846 (6)1.0276 (6)0.0722 (5)0.031 (2)0.5
H65A0.2317771.0865620.0613090.037*0.5
H65B0.1410571.0373120.1008390.037*0.5
C660.1328 (13)0.9721 (13)0.0070 (7)0.037 (3)0.5
H66A0.1739530.9549370.0320290.044*0.5
H66B0.0799430.9166370.0036210.044*0.5
C690.0006 (6)0.2390 (6)0.1885 (6)0.0221 (16)0.5
H69A0.0337450.2358530.2334450.026*0.5
H69B0.0256850.1782430.1608150.026*0.5
C700.0110 (8)0.3013 (7)0.1311 (7)0.026 (2)0.5
H70A0.0198420.3624400.1590280.031*0.5
H70B0.0214820.3018000.0860780.031*0.5
C710.1113 (5)0.2761 (6)0.0978 (5)0.0272 (18)0.5
H71A0.1443060.2123780.0764470.033*0.5
H71B0.1413060.2836680.1419470.033*0.5
C720.1224 (9)0.3302 (7)0.0331 (9)0.030 (3)0.5
H72A0.0847530.3940310.0533960.036*0.5
H72B0.0962630.3188710.0124140.036*0.5
C730.2200 (5)0.3136 (6)0.0028 (5)0.036 (2)0.5
H73A0.2605100.2485660.0088420.044*0.5
H73B0.2424700.3356760.0452180.044*0.5
C740.2285 (11)0.3576 (9)0.0708 (8)0.038 (3)0.5
H74A0.1854850.4215480.0607770.057*0.5
H74B0.2920760.3485740.0845300.057*0.5
H74C0.2134490.3313040.1151110.057*0.5
O1B0.5424 (7)0.9298 (8)0.6356 (6)0.025 (2)0.5
C1B0.2381 (6)0.7177 (5)0.3512 (5)0.0169 (11)*0.5
C2B0.1680 (5)0.6738 (6)0.2846 (5)0.0171 (11)*0.5
H2B0.1525200.6145870.2657810.020*0.5
C3B0.1205 (5)0.7151 (5)0.2456 (5)0.020 (2)*0.5
C4B0.1434 (5)0.8031 (5)0.2701 (4)0.0184 (16)*0.5
C5B0.2109 (5)0.8491 (5)0.3350 (4)0.0177 (16)*0.5
H5B0.2260390.9085830.3526890.021*0.5
C6B0.2578 (5)0.8070 (5)0.3752 (4)0.0160 (19)*0.5
C12B0.0443 (5)0.6823 (5)0.1773 (4)0.0175 (19)*0.5
C13B0.0040 (6)0.5995 (6)0.1330 (5)0.0215 (12)*0.5
H13B0.0104320.5527510.1453050.026*0.5
C14B0.0738 (6)0.5861 (6)0.0706 (5)0.0220 (12)*0.5
H14B0.1076550.5294710.0400060.026*0.5
C15B0.0950 (6)0.6540 (5)0.0521 (5)0.025 (2)*0.5
H15B0.1369990.6458730.0046750.030*0.5
C16B0.0460 (5)0.7378 (5)0.0956 (4)0.0230 (18)*0.5
H16B0.0605620.7844640.0831210.028*0.5
C17B0.0236 (5)0.7511 (5)0.1579 (4)0.0205 (17)*0.5
C18B0.0841 (6)0.8351 (6)0.2160 (5)0.0178 (16)0.5
C55B0.5691 (9)1.0092 (10)0.6860 (8)0.033 (3)0.5
H55D0.5787071.0581220.6533950.050*0.5
H55E0.6267941.0239090.7223200.050*0.5
H55F0.5202081.0000700.7170560.050*0.5
C56B0.0236 (5)0.8604 (5)0.2619 (5)0.0220 (16)0.5
H56C0.0072420.8863080.2251530.026*0.5
H56D0.0649880.9076980.3054630.026*0.5
C57B0.0505 (7)0.7856 (7)0.2983 (6)0.027 (2)0.5
H57C0.0199620.7624800.3384760.033*0.5
H57D0.0899720.7362800.2557660.033*0.5
C58B0.1111 (5)0.8154 (6)0.3369 (5)0.0355 (19)0.5
H58C0.0768000.8478790.3899220.043*0.5
H58D0.1226500.8574890.3043920.043*0.5
C59B0.2033 (6)0.7399 (6)0.3489 (6)0.047 (2)0.5
H59C0.2376760.7089100.2954670.057*0.5
H59D0.2388960.7667300.3704170.057*0.5
C60B0.2043 (8)0.6693 (8)0.4012 (6)0.041 (2)0.5
H60C0.1609630.6489310.3852380.049*0.5
H60D0.2670220.6174310.3911780.049*0.5
C61B0.1804 (9)0.6953 (9)0.4853 (6)0.073 (4)0.5
H61D0.1170470.7445370.4978830.110*0.5
H61E0.1842270.6446380.5133230.110*0.5
H61F0.2234340.7146990.5023260.110*0.5
C62B0.1432 (6)0.9140 (6)0.1734 (5)0.0202 (18)0.5
H62C0.1023030.9351980.1441080.024*0.5
H62D0.1881530.9628280.2142680.024*0.5
C63B0.1968 (6)0.8964 (5)0.1156 (5)0.0254 (18)0.5
H63C0.2347160.8712290.1435610.030*0.5
H63D0.1519560.8510990.0719910.030*0.5
C64B0.2598 (5)0.9790 (5)0.0780 (5)0.0308 (18)0.5
H64C0.2896240.9611610.0392180.037*0.5
H64D0.3095141.0211910.1208480.037*0.5
C65B0.2108 (6)1.0274 (6)0.0359 (5)0.0289 (19)0.5
H65C0.2577211.0821260.0179990.035*0.5
H65D0.1816901.0457950.0748590.035*0.5
C66B0.1374 (11)0.9732 (12)0.0360 (6)0.033 (3)0.5
H66C0.1665120.9569970.0764480.040*0.5
H66D0.0904610.9173770.0194750.040*0.5
C69B0.0147 (7)0.2678 (6)0.1625 (6)0.0221 (16)0.5
H69C0.0341150.2484010.1962860.026*0.5
H69D0.0031350.2162610.1228560.026*0.5
C70B0.0043 (8)0.3373 (7)0.1153 (7)0.025 (2)0.5
H70C0.0025300.3822850.1524400.030*0.5
H70D0.0589100.3679050.0888200.030*0.5
C71B0.0838 (6)0.2970 (6)0.0528 (6)0.034 (2)0.5
H71C0.1355040.2532610.0768510.041*0.5
H71D0.0745840.2641810.0086810.041*0.5
C72B0.1113 (9)0.3634 (7)0.0184 (8)0.029 (3)0.5
H72C0.1293880.3900130.0608970.035*0.5
H72D0.0568380.4118730.0011070.035*0.5
C73B0.1905 (6)0.3241 (6)0.0518 (6)0.040 (2)0.5
H73C0.1732270.2956040.0935810.048*0.5
H73D0.2454970.2769240.0339910.048*0.5
C74B0.2172 (11)0.3911 (10)0.0890 (10)0.051 (4)0.5
H74D0.1635530.4376990.1076780.077*0.5
H74E0.2373100.4180210.0491810.077*0.5
H74F0.2679200.3605320.1342450.077*0.5
C77B0.1690 (6)0.1365 (6)0.3585 (6)0.0401 (15)*0.5
H77A0.1237840.1298500.3937280.048*0.5
H77B0.1428440.0821200.3203280.048*0.5
C78B0.2593 (5)0.1520 (5)0.4077 (5)0.0308 (18)0.5
H78A0.3000100.1430520.3747820.037*0.5
H78B0.2919600.2144920.4327020.037*0.5
C79B0.2398 (5)0.0900 (5)0.4717 (4)0.0275 (17)0.5
H79A0.2113730.0278440.4466200.033*0.5
H79B0.1947930.0957740.5012500.033*0.5
C80B0.3265 (5)0.1095 (5)0.5296 (4)0.0283 (17)0.5
H80A0.3108320.0678920.5702800.042*0.5
H80B0.3541820.1707020.5552900.042*0.5
H80C0.3707720.1027620.5006300.042*0.5
O3B0.4563 (4)0.5453 (5)0.6547 (3)0.0266 (14)0.5
N3B0.4196 (6)0.6481 (7)0.4829 (4)0.0153 (17)0.5
C37B0.4226 (4)0.7280 (5)0.3517 (4)0.0203 (12)*0.5
C38B0.4236 (5)0.7644 (5)0.2778 (4)0.0161 (11)*0.5
H38B0.3688300.7649240.2525500.019*0.5
C39B0.5013 (6)0.7967 (5)0.2408 (4)0.0154 (16)0.5
C40B0.5830 (5)0.7975 (5)0.2773 (4)0.0216 (15)0.5
C41B0.5878 (4)0.7664 (5)0.3501 (4)0.0213 (15)0.5
H41B0.6435770.7679550.3755660.026*0.5
C42B0.5086 (4)0.7313 (5)0.3860 (4)0.0178 (15)0.5
C43B0.5044 (4)0.6867 (5)0.4584 (4)0.0186 (15)0.5
C44B0.5790 (5)0.6809 (5)0.5045 (4)0.0242 (16)0.5
H44B0.6385320.7102910.4897590.029*0.5
C45B0.5672 (5)0.6343 (5)0.5697 (4)0.0242 (16)0.5
H45B0.6175000.6292270.5990870.029*0.5
C46B0.4804 (5)0.5942 (5)0.5919 (5)0.0195 (17)0.5
C47B0.4092 (9)0.6039 (11)0.5468 (6)0.015 (2)0.5
H47B0.3502300.5780820.5630000.018*0.5
C48B0.5136 (5)0.8269 (5)0.1618 (4)0.0202 (15)0.5
C49B0.4543 (5)0.8379 (5)0.1032 (5)0.0270 (18)0.5
H49B0.3953090.8287740.1125260.032*0.5
C50B0.4822 (6)0.8619 (5)0.0297 (5)0.0315 (18)0.5
H50B0.4408590.8675790.0115590.038*0.5
C51B0.5689 (6)0.8771 (6)0.0171 (5)0.029 (2)0.5
H51B0.5868790.8935950.0330060.034*0.5
C52B0.6305 (5)0.8698 (5)0.0765 (4)0.0278 (16)0.5
H52B0.6903640.8812810.0675030.033*0.5
C53B0.6020 (6)0.8443 (5)0.1496 (5)0.0208 (17)0.5
C54B0.6573 (5)0.8318 (6)0.2229 (4)0.0251 (17)0.5
C81B0.5305 (5)0.5406 (5)0.7067 (5)0.0302 (18)0.5
H81A0.5614430.5165160.6754630.045*0.5
H81B0.5051130.5016410.7478200.045*0.5
H81C0.5754100.6003990.7320600.045*0.5
C82B0.7418 (5)0.9207 (6)0.2596 (5)0.0337 (19)0.5
H82A0.7891310.9359080.2246660.040*0.5
H82B0.7688110.9119080.3120060.040*0.5
C83B0.7246 (6)1.0012 (6)0.2705 (7)0.060 (3)0.5
H83A0.7190131.0246770.2187710.072*0.5
H83B0.6655630.9823370.2907810.072*0.5
C84B0.8105 (8)1.0763 (6)0.3214 (6)0.0469 (17)*0.5
H84A0.8266441.0505210.3685500.056*0.5
H84B0.8614531.0931540.2902790.056*0.5
C85B0.8124 (6)1.1531 (6)0.3490 (6)0.062 (2)0.5
H85A0.7594391.1377290.3774720.075*0.5
H85B0.8030961.1834690.3026570.075*0.5
C86B0.9014 (6)1.2189 (7)0.4050 (6)0.065 (4)0.5
H86A0.9520001.2064700.3939140.077*0.5
H86B0.9170071.2796170.3907070.077*0.5
C87B0.9015 (7)1.2201 (7)0.4931 (6)0.051 (3)*0.5
H87A0.9622671.2649180.5215030.077*0.5
H87B0.8536011.2347700.5060760.077*0.5
H87C0.8887571.1612840.5092980.077*0.5
C88B0.6922 (4)0.7651 (4)0.2036 (4)0.0244 (15)0.5
H88A0.7326550.7883860.1629700.029*0.5
H88B0.7314120.7635300.2523680.029*0.5
C89B0.6200 (4)0.6700 (4)0.1734 (4)0.0250 (16)0.5
H89A0.5843360.6429110.2162530.030*0.5
H89B0.5761960.6707530.1278590.030*0.5
C90B0.6619 (5)0.6128 (4)0.1472 (4)0.0266 (16)0.5
H90A0.7048210.6114080.1931710.032*0.5
H90B0.6988290.6409720.1053720.032*0.5
C91B0.5911 (6)0.5174 (5)0.1149 (5)0.0317 (19)0.5
H91A0.5464910.5194290.0708650.038*0.5
H91B0.5559920.4890370.1577680.038*0.5
C92B0.6295 (6)0.4570 (6)0.0840 (7)0.036 (3)*0.5
H92A0.6403720.4216100.1252300.043*0.5
H92B0.6865230.4906780.0612810.043*0.5
C93B0.5381 (6)0.3960 (7)0.0148 (6)0.051 (3)*0.5
H93A0.5483160.3510490.0135330.076*0.5
H93B0.4831310.3662640.0400560.076*0.5
H93C0.5286390.4343700.0230040.076*0.5
O30.4887 (4)0.5455 (5)0.6272 (4)0.0284 (15)0.5
N30.4178 (6)0.6324 (7)0.4594 (4)0.0153 (17)0.5
C370.3989 (5)0.7153 (5)0.3322 (4)0.0203 (12)*0.5
C380.3904 (5)0.7632 (5)0.2700 (4)0.0161 (11)*0.5
H380.3415170.7786310.2630000.019*0.5
C390.4543 (6)0.7897 (5)0.2188 (4)0.0209 (17)0.5
C400.5260 (5)0.7670 (5)0.2275 (4)0.0204 (16)0.5
C410.5384 (4)0.7209 (5)0.2894 (4)0.0208 (15)0.5
H410.5873330.7055020.2950400.025*0.5
C420.4747 (5)0.6960 (5)0.3431 (4)0.0173 (14)0.5
C430.4854 (5)0.6533 (5)0.4129 (4)0.0181 (14)0.5
C440.5582 (5)0.6344 (4)0.4404 (4)0.0239 (16)0.5
H440.6056670.6477290.4092050.029*0.5
C450.5635 (4)0.5983 (5)0.5103 (4)0.0241 (16)0.5
H450.6130420.5855220.5272170.029*0.5
C460.4947 (5)0.5799 (5)0.5561 (5)0.0218 (17)0.5
C470.4214 (8)0.5972 (11)0.5268 (6)0.015 (2)0.5
H470.3726800.5830880.5566410.018*0.5
C480.4614 (6)0.8414 (5)0.1507 (5)0.0233 (16)0.5
C490.4061 (5)0.8780 (5)0.1178 (4)0.0266 (16)0.5
H490.3539320.8714220.1402120.032*0.5
C500.4281 (5)0.9235 (5)0.0512 (4)0.0342 (19)0.5
H500.3917050.9498510.0288820.041*0.5
C510.5024 (6)0.9311 (6)0.0174 (5)0.039 (2)0.5
H510.5145590.9604520.0294070.047*0.5
C520.5591 (7)0.8965 (6)0.0502 (5)0.033 (2)0.5
H520.6116700.9041670.0278810.039*0.5
C530.5369 (5)0.8498 (5)0.1175 (4)0.0264 (16)0.5
C540.5846 (6)0.8017 (5)0.1604 (5)0.0263 (19)0.5
C770.1921 (7)0.1391 (6)0.3640 (6)0.0401 (15)*0.5
H77C0.2536180.1627210.3982190.048*0.5
H77D0.1873680.0926510.3243390.048*0.5
C780.1176 (5)0.0914 (5)0.4170 (4)0.0337 (19)0.5
H78C0.1152460.1385610.4508280.040*0.5
H78D0.0554460.0579020.3836880.040*0.5
C790.1253 (6)0.0283 (5)0.4738 (5)0.038 (2)0.5
H79C0.1268680.0212260.4430020.045*0.5
H79D0.1845980.0599440.5114620.045*0.5
C800.0469 (6)0.0102 (5)0.5218 (5)0.044 (2)0.5
H80D0.0564260.0506670.5571610.067*0.5
H80E0.0121940.0432070.4852610.067*0.5
H80F0.0456560.0381030.5538210.067*0.5
C810.5628 (5)0.5273 (6)0.6592 (5)0.0313 (19)0.5
H81D0.5713890.4906550.6188360.047*0.5
H81E0.5475220.4953830.7063190.047*0.5
H81F0.6201210.5835820.6743220.047*0.5
C820.6861 (6)0.8635 (5)0.1949 (5)0.0267 (18)0.5
H82C0.7217920.8802550.1504560.032*0.5
H82D0.7101020.8304450.2292760.032*0.5
C830.7042 (6)0.9493 (6)0.2439 (5)0.0306 (19)0.5
H83C0.6552520.9338090.2772120.037*0.5
H83D0.6977720.9903390.2066220.037*0.5
C840.7963 (5)0.9979 (5)0.2971 (5)0.0322 (18)0.5
H84C0.8456981.0095600.2650940.039*0.5
H84D0.8008680.9595300.3381740.039*0.5
C850.8107 (8)1.0832 (7)0.3467 (6)0.0469 (17)*0.5
H85C0.8176871.1287050.3096550.056*0.5
H85D0.7532721.0685760.3685070.056*0.5
C860.8878 (6)1.1235 (7)0.4122 (6)0.062 (2)0.5
H86C0.9474471.1332220.3971950.075*0.5
H86D0.8732371.0804110.4523750.075*0.5
C870.8989 (7)1.2109 (6)0.4505 (6)0.033 (2)*0.5
H87D0.9484891.2322090.4970380.050*0.5
H87E0.8410981.2021790.4674080.050*0.5
H87F0.9154881.2551190.4120380.050*0.5
C880.5749 (5)0.7239 (5)0.1035 (5)0.0364 (19)0.5
H88C0.5972950.6875370.1346190.044*0.5
H88D0.6156430.7490690.0634070.044*0.5
C890.4748 (6)0.6618 (6)0.0588 (5)0.059 (3)0.5
H89C0.4358650.6866230.0770680.071*0.5
H89D0.4556980.6041030.0812080.071*0.5
C900.4392 (7)0.6358 (6)0.0397 (5)0.053 (3)0.5
H90C0.4218840.6804600.0611580.064*0.5
H90D0.4913930.6394040.0647700.064*0.5
C910.3645 (8)0.5518 (8)0.0610 (7)0.059 (4)*0.5
H91C0.3064750.5566010.0655330.071*0.5
H91D0.3642860.5137180.0182420.071*0.5
C920.3659 (8)0.5083 (8)0.1374 (6)0.075 (4)0.5
H92C0.3822910.4600830.1262860.090*0.5
H92D0.4141640.5524780.1642430.090*0.5
C930.2739 (7)0.4699 (8)0.1920 (6)0.088 (4)0.5
H93D0.2776050.4418600.2416210.132*0.5
H93E0.2261550.4253120.1659600.132*0.5
H93F0.2580140.5176660.2039000.132*0.5
C1S0.5936 (4)0.7728 (5)0.7767 (4)0.109 (3)
H1SA0.6146690.7408560.7425900.164*0.5
H1SB0.6270820.8367470.7720140.164*0.5
H1SC0.6055200.7621160.8322680.164*0.5
H1SD0.6480180.8212630.8102090.164*0.5
H1SE0.5856600.7154420.7934720.164*0.5
H1SF0.6021800.7753340.7208620.164*0.5
C2S0.4895 (6)0.7393 (8)0.7505 (7)0.082 (3)*0.5
H2SA0.4551620.6745960.7547650.098*0.5
H2SB0.4767920.7494590.6943230.098*0.5
C3S0.4571 (8)0.7912 (8)0.8059 (7)0.085 (3)*0.5
H3SA0.4812370.7907970.8623030.102*0.5
H3SB0.4831620.8539960.7941460.102*0.5
C4S0.3505 (8)0.7492 (8)0.7937 (9)0.091 (3)*0.5
H4SA0.3236150.7101640.8350750.109*0.5
H4SB0.3202630.7169140.7398570.109*0.5
C5S0.3494 (10)0.8403 (8)0.8045 (9)0.113 (5)*0.5
H5SA0.2851820.8298260.7989570.170*0.5
H5SB0.3828270.8707600.8576310.170*0.5
H5SC0.3795250.8774090.7638350.170*0.5
C2S'0.5081 (6)0.7825 (8)0.7854 (8)0.082 (3)*0.5
H2SC0.5087010.7849070.8436160.098*0.5
H2SD0.5249420.8437870.7722310.098*0.5
C3S'0.4089 (7)0.7323 (8)0.7516 (7)0.085 (3)*0.5
H3SC0.3831720.6742900.7737780.102*0.5
H3SD0.4030050.7197630.6932990.102*0.5
C4S'0.3490 (9)0.7767 (9)0.7658 (7)0.091 (3)*0.5
H4SC0.2964600.7527590.7207050.109*0.5
H4SD0.3865650.8407190.7601830.109*0.5
C5S'0.3070 (11)0.7726 (12)0.8421 (8)0.131 (6)*0.5
H5SD0.2714460.8056770.8378850.196*0.5
H5SE0.2659610.7102820.8485920.196*0.5
H5SF0.3568910.7990470.8884320.196*0.5
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Ir0.01876 (7)0.02774 (8)0.01489 (7)0.01543 (6)0.00330 (5)0.00433 (5)
O20.0472 (18)0.0385 (17)0.0263 (15)0.0056 (15)0.0214 (13)0.0042 (13)
N10.0156 (15)0.0277 (18)0.0157 (15)0.0092 (14)0.0029 (12)0.0063 (13)
N20.0195 (15)0.0244 (16)0.0123 (14)0.0139 (14)0.0049 (12)0.0003 (12)
C70.0248 (19)0.039 (2)0.0167 (18)0.0224 (19)0.0030 (15)0.0062 (16)
C80.028 (2)0.045 (3)0.033 (2)0.026 (2)0.0075 (17)0.0136 (19)
C90.023 (2)0.032 (2)0.0201 (19)0.0065 (18)0.0027 (15)0.0057 (16)
C100.020 (2)0.030 (2)0.024 (2)0.0027 (18)0.0071 (15)0.0046 (16)
C110.0175 (19)0.026 (2)0.028 (2)0.0024 (17)0.0027 (15)0.0098 (16)
C190.0201 (18)0.035 (2)0.0184 (18)0.0224 (18)0.0021 (14)0.0003 (16)
C200.028 (2)0.046 (2)0.0166 (18)0.0281 (19)0.0011 (15)0.0010 (17)
C210.025 (2)0.055 (3)0.0185 (19)0.029 (2)0.0100 (15)0.0135 (18)
C220.020 (2)0.053 (3)0.037 (2)0.020 (2)0.0084 (17)0.026 (2)
C230.0130 (18)0.045 (3)0.041 (2)0.0080 (19)0.0016 (17)0.020 (2)
C240.0152 (17)0.034 (2)0.0220 (19)0.0139 (17)0.0037 (14)0.0100 (16)
C250.0172 (17)0.0212 (19)0.0207 (18)0.0117 (16)0.0020 (14)0.0039 (14)
C260.0211 (19)0.023 (2)0.028 (2)0.0114 (17)0.0007 (15)0.0008 (16)
C270.024 (2)0.024 (2)0.0231 (19)0.0107 (17)0.0070 (16)0.0076 (16)
C280.029 (2)0.027 (2)0.0169 (18)0.0143 (18)0.0054 (15)0.0028 (15)
C290.0207 (18)0.022 (2)0.0182 (18)0.0115 (16)0.0001 (14)0.0012 (15)
C300.038 (2)0.062 (3)0.0181 (19)0.043 (2)0.0084 (16)0.0099 (18)
C310.057 (3)0.062 (3)0.019 (2)0.050 (2)0.0031 (18)0.0022 (19)
C320.084 (3)0.069 (3)0.020 (2)0.066 (3)0.016 (2)0.013 (2)
C330.088 (4)0.074 (3)0.021 (2)0.074 (3)0.003 (2)0.001 (2)
C340.054 (3)0.064 (3)0.025 (2)0.046 (3)0.0112 (19)0.017 (2)
C350.036 (2)0.064 (3)0.024 (2)0.038 (2)0.0114 (17)0.0190 (19)
C360.023 (2)0.058 (3)0.047 (3)0.022 (2)0.0090 (18)0.035 (2)
C670.038 (3)0.051 (3)0.045 (3)0.015 (2)0.008 (2)0.012 (2)
C680.051 (3)0.060 (3)0.025 (2)0.009 (3)0.023 (2)0.002 (2)
C750.022 (2)0.050 (3)0.053 (3)0.007 (2)0.0010 (19)0.032 (2)
C760.025 (2)0.035 (3)0.066 (3)0.011 (2)0.008 (2)0.019 (2)
O10.032 (5)0.027 (4)0.028 (5)0.016 (4)0.009 (3)0.011 (3)
C180.013 (4)0.015 (4)0.019 (4)0.008 (3)0.000 (3)0.001 (3)
C550.029 (6)0.022 (5)0.023 (6)0.007 (5)0.012 (4)0.011 (4)
C560.015 (5)0.016 (5)0.020 (4)0.009 (4)0.002 (3)0.004 (4)
C570.015 (4)0.017 (4)0.028 (4)0.006 (3)0.002 (3)0.004 (3)
C580.026 (4)0.026 (4)0.019 (4)0.012 (3)0.001 (3)0.004 (3)
C590.055 (6)0.040 (5)0.009 (5)0.030 (4)0.002 (5)0.002 (4)
C600.030 (4)0.025 (4)0.024 (4)0.011 (4)0.005 (3)0.004 (3)
C610.028 (4)0.022 (4)0.031 (4)0.010 (4)0.006 (3)0.008 (3)
C620.015 (4)0.024 (5)0.026 (4)0.009 (4)0.007 (3)0.009 (4)
C630.027 (5)0.026 (5)0.036 (6)0.017 (4)0.016 (4)0.009 (4)
C640.025 (4)0.032 (5)0.037 (5)0.011 (4)0.011 (4)0.014 (4)
C650.037 (5)0.023 (5)0.029 (5)0.010 (4)0.012 (4)0.014 (4)
C660.045 (7)0.037 (6)0.035 (6)0.025 (6)0.012 (6)0.005 (6)
C690.015 (3)0.007 (5)0.036 (5)0.000 (3)0.002 (3)0.006 (3)
C700.020 (5)0.023 (7)0.031 (6)0.008 (5)0.000 (4)0.002 (4)
C710.024 (4)0.031 (5)0.025 (4)0.013 (4)0.001 (3)0.007 (4)
C720.023 (5)0.020 (7)0.041 (6)0.009 (5)0.004 (4)0.003 (5)
C730.027 (4)0.048 (6)0.034 (5)0.019 (4)0.000 (4)0.000 (4)
C740.033 (6)0.032 (8)0.033 (6)0.008 (6)0.015 (5)0.005 (5)
O1B0.026 (4)0.024 (4)0.021 (4)0.011 (3)0.009 (3)0.008 (3)
C18B0.017 (4)0.018 (5)0.020 (4)0.010 (4)0.001 (3)0.003 (3)
C55B0.033 (7)0.026 (6)0.033 (7)0.009 (5)0.003 (5)0.008 (4)
C56B0.028 (4)0.029 (5)0.015 (4)0.019 (4)0.001 (3)0.001 (3)
C57B0.025 (6)0.027 (6)0.033 (5)0.015 (5)0.006 (4)0.002 (5)
C58B0.030 (4)0.045 (5)0.041 (5)0.025 (4)0.007 (4)0.002 (4)
C59B0.055 (5)0.055 (6)0.060 (6)0.041 (5)0.038 (5)0.027 (5)
C60B0.046 (6)0.049 (7)0.038 (6)0.032 (5)0.008 (5)0.010 (5)
C61B0.112 (10)0.115 (11)0.037 (6)0.094 (9)0.003 (7)0.006 (7)
C62B0.021 (5)0.020 (4)0.022 (5)0.012 (4)0.001 (3)0.002 (4)
C63B0.026 (4)0.026 (4)0.031 (5)0.017 (4)0.005 (3)0.008 (4)
C64B0.023 (4)0.028 (4)0.037 (5)0.008 (4)0.006 (3)0.009 (4)
C65B0.036 (5)0.021 (5)0.031 (5)0.014 (4)0.010 (4)0.009 (4)
C66B0.032 (5)0.025 (6)0.032 (7)0.005 (4)0.009 (5)0.004 (6)
C69B0.015 (3)0.007 (5)0.036 (5)0.000 (3)0.002 (3)0.006 (3)
C70B0.025 (5)0.026 (7)0.028 (5)0.018 (5)0.001 (4)0.006 (4)
C71B0.027 (5)0.023 (5)0.045 (6)0.011 (4)0.012 (4)0.006 (4)
C72B0.026 (5)0.020 (7)0.037 (6)0.012 (5)0.008 (4)0.005 (5)
C73B0.034 (5)0.036 (5)0.045 (6)0.017 (5)0.012 (4)0.007 (4)
C74B0.046 (8)0.068 (12)0.050 (9)0.042 (9)0.008 (6)0.001 (6)
C78B0.034 (5)0.026 (4)0.038 (5)0.019 (4)0.007 (4)0.012 (3)
C79B0.027 (4)0.023 (4)0.031 (4)0.011 (4)0.004 (3)0.006 (3)
C80B0.032 (4)0.024 (4)0.027 (4)0.013 (4)0.003 (3)0.003 (3)
O3B0.026 (4)0.037 (4)0.021 (3)0.018 (3)0.002 (2)0.009 (3)
N3B0.0166 (16)0.016 (4)0.014 (4)0.009 (2)0.001 (2)0.002 (3)
C39B0.016 (4)0.009 (4)0.017 (4)0.003 (4)0.002 (3)0.004 (3)
C40B0.015 (3)0.023 (4)0.021 (3)0.005 (3)0.004 (3)0.000 (3)
C41B0.013 (3)0.028 (4)0.022 (3)0.010 (3)0.002 (3)0.000 (3)
C42B0.011 (3)0.023 (4)0.015 (3)0.006 (3)0.001 (3)0.002 (3)
C43B0.014 (3)0.027 (4)0.019 (4)0.012 (3)0.004 (3)0.001 (3)
C44B0.016 (3)0.037 (5)0.021 (4)0.014 (3)0.003 (3)0.004 (3)
C45B0.021 (4)0.026 (4)0.024 (4)0.012 (4)0.006 (3)0.000 (3)
C46B0.023 (4)0.019 (4)0.015 (4)0.010 (3)0.002 (3)0.003 (3)
C47B0.017 (4)0.016 (5)0.012 (5)0.009 (4)0.000 (3)0.003 (4)
C48B0.020 (4)0.011 (4)0.022 (4)0.000 (3)0.005 (3)0.000 (3)
C49B0.024 (4)0.016 (4)0.033 (4)0.002 (4)0.004 (4)0.010 (4)
C50B0.034 (5)0.027 (5)0.031 (4)0.013 (4)0.003 (4)0.012 (4)
C51B0.035 (4)0.020 (5)0.025 (5)0.007 (4)0.006 (4)0.003 (4)
C52B0.028 (4)0.021 (4)0.030 (4)0.006 (4)0.011 (3)0.008 (3)
C53B0.021 (4)0.013 (4)0.022 (3)0.002 (4)0.004 (3)0.001 (3)
C54B0.025 (4)0.032 (5)0.019 (4)0.012 (4)0.007 (3)0.006 (3)
C81B0.028 (4)0.034 (5)0.026 (4)0.014 (4)0.004 (3)0.006 (4)
C82B0.014 (4)0.040 (5)0.035 (5)0.003 (4)0.008 (3)0.007 (4)
C83B0.026 (5)0.035 (6)0.096 (9)0.002 (5)0.009 (5)0.031 (6)
C85B0.038 (4)0.052 (5)0.080 (5)0.010 (4)0.006 (3)0.021 (4)
C86B0.030 (5)0.062 (7)0.063 (7)0.012 (5)0.022 (5)0.039 (6)
C88B0.017 (4)0.035 (4)0.020 (4)0.011 (3)0.004 (3)0.005 (3)
C89B0.017 (4)0.030 (4)0.022 (4)0.007 (3)0.000 (3)0.003 (3)
C90B0.026 (4)0.032 (4)0.024 (4)0.014 (3)0.009 (3)0.007 (3)
C91B0.035 (5)0.039 (5)0.027 (5)0.022 (4)0.005 (4)0.008 (4)
O30.024 (4)0.032 (4)0.030 (4)0.015 (3)0.001 (3)0.013 (3)
N30.0166 (16)0.016 (4)0.014 (4)0.009 (2)0.001 (2)0.002 (3)
C390.021 (4)0.017 (4)0.016 (4)0.004 (4)0.004 (3)0.006 (3)
C400.017 (4)0.012 (4)0.026 (4)0.000 (3)0.007 (3)0.001 (3)
C410.014 (3)0.020 (4)0.029 (4)0.008 (3)0.005 (3)0.001 (3)
C420.012 (4)0.018 (4)0.017 (4)0.004 (3)0.001 (3)0.000 (3)
C430.017 (4)0.016 (4)0.019 (4)0.006 (3)0.004 (3)0.001 (3)
C440.020 (4)0.019 (4)0.030 (4)0.007 (3)0.002 (3)0.002 (3)
C450.016 (4)0.025 (4)0.032 (4)0.013 (3)0.005 (3)0.001 (3)
C460.024 (4)0.017 (4)0.019 (4)0.008 (4)0.007 (3)0.001 (3)
C470.012 (4)0.017 (5)0.013 (5)0.005 (4)0.002 (3)0.007 (4)
C480.026 (4)0.017 (4)0.021 (4)0.005 (3)0.006 (4)0.002 (3)
C490.033 (4)0.024 (4)0.020 (4)0.011 (4)0.008 (3)0.001 (3)
C500.042 (5)0.029 (5)0.029 (4)0.013 (4)0.009 (4)0.013 (3)
C510.052 (5)0.044 (6)0.022 (4)0.021 (5)0.013 (4)0.011 (4)
C520.038 (5)0.028 (6)0.027 (5)0.009 (4)0.013 (4)0.006 (4)
C530.026 (4)0.023 (4)0.024 (4)0.006 (4)0.005 (3)0.003 (3)
C540.027 (4)0.024 (5)0.028 (4)0.010 (4)0.011 (3)0.003 (3)
C780.037 (5)0.033 (5)0.032 (4)0.017 (4)0.004 (4)0.003 (3)
C790.040 (5)0.032 (5)0.037 (5)0.015 (4)0.003 (4)0.012 (4)
C800.054 (6)0.024 (5)0.049 (6)0.013 (4)0.007 (4)0.011 (4)
C810.029 (4)0.041 (5)0.028 (4)0.023 (4)0.009 (4)0.005 (4)
C820.026 (4)0.024 (5)0.031 (5)0.011 (4)0.011 (3)0.005 (3)
C830.024 (4)0.029 (5)0.037 (5)0.008 (4)0.012 (4)0.003 (4)
C840.029 (4)0.027 (5)0.042 (5)0.014 (4)0.007 (4)0.004 (4)
C860.038 (4)0.052 (5)0.080 (5)0.010 (4)0.006 (3)0.021 (4)
C880.037 (4)0.031 (4)0.036 (4)0.008 (4)0.022 (4)0.000 (3)
C890.045 (5)0.047 (6)0.055 (5)0.007 (5)0.022 (4)0.018 (5)
C900.066 (7)0.057 (7)0.064 (6)0.049 (6)0.016 (5)0.013 (5)
C920.072 (8)0.070 (9)0.053 (7)0.008 (7)0.011 (6)0.006 (7)
C930.073 (7)0.100 (10)0.052 (7)0.010 (7)0.012 (5)0.024 (7)
C1S0.091 (5)0.133 (6)0.151 (7)0.078 (5)0.064 (5)0.041 (5)
Geometric parameters (Å, º) top
Ir—N12.121 (3)C70B—C71B1.526 (13)
Ir—N22.135 (3)C71B—H71C0.9900
Ir—C192.020 (4)C71B—H71D0.9901
Ir—C12.017 (7)C71B—C72B1.505 (11)
Ir—C1B2.013 (7)C72B—H72C0.9895
Ir—N3B2.142 (7)C72B—H72D0.9902
Ir—C37B2.045 (6)C72B—C73B1.516 (15)
Ir—N32.128 (7)C73B—H73C0.9908
Ir—C371.998 (6)C73B—H73D0.9899
O2—C281.362 (4)C73B—C74B1.525 (13)
O2—C681.434 (4)C74B—H74D0.9800
N1—C71.362 (4)C74B—H74E0.9800
N1—C111.343 (4)C74B—H74F0.9800
N2—C251.369 (4)C77B—H77A0.9888
N2—C291.327 (4)C77B—H77B0.9899
C7—C81.386 (5)C77B—C78B1.508 (8)
C7—C61.505 (7)C78B—H78A0.9898
C7—C6B1.474 (7)C78B—H78B0.9901
C8—H80.9499C78B—C79B1.504 (10)
C8—C91.380 (5)C79B—H79A0.9898
C9—H90.9502C79B—H79B0.9899
C9—C101.379 (5)C79B—C80B1.511 (10)
C10—C111.386 (5)C80B—H80A0.9805
C10—O11.378 (11)C80B—H80B0.9802
C10—O1B1.397 (11)C80B—H80C0.9802
C11—H110.9495O3B—C46B1.366 (9)
C19—C201.411 (5)O3B—C81B1.445 (9)
C19—C241.421 (5)N3B—C43B1.376 (9)
C20—H200.9496N3B—C47B1.330 (9)
C20—C211.389 (5)C37B—C38B1.420 (8)
C21—C221.394 (6)C37B—C42B1.434 (8)
C21—C301.470 (5)C38B—H38B0.9497
C22—C231.379 (5)C38B—C39B1.392 (9)
C22—C361.529 (5)C39B—C40B1.399 (10)
C23—H230.9499C39B—C48B1.462 (9)
C23—C241.398 (5)C40B—C41B1.371 (9)
C24—C251.460 (5)C40B—C54B1.544 (9)
C25—C261.392 (5)C41B—H41B0.9504
C26—H260.9502C41B—C42B1.399 (8)
C26—C271.367 (5)C42B—C43B1.463 (9)
C27—H270.9497C43B—C44B1.411 (8)
C27—C281.382 (5)C44B—H44B0.9499
C28—C291.385 (5)C44B—C45B1.368 (9)
C29—H290.9506C45B—H45B0.9499
C30—C311.395 (5)C45B—C46B1.387 (10)
C30—C351.391 (6)C46B—C47B1.390 (10)
C31—H310.9502C47B—H47B0.9503
C31—C321.388 (5)C48B—C49B1.380 (10)
C32—H320.9500C48B—C53B1.395 (10)
C32—C331.377 (6)C49B—H49B0.9497
C33—H330.9497C49B—C50B1.399 (10)
C33—C341.386 (6)C50B—H50B0.9499
C34—H340.9501C50B—C51B1.382 (11)
C34—C351.385 (5)C51B—H51B0.9497
C35—C361.524 (6)C51B—C52B1.383 (11)
C36—C751.534 (6)C52B—H52B0.9500
C36—C691.573 (10)C52B—C53B1.402 (9)
C36—C69B1.603 (11)C53B—C54B1.524 (11)
C67—H67A0.9805C54B—C82B1.542 (11)
C67—H67B0.9804C54B—C88B1.534 (9)
C67—H67C0.9797C81B—H81A0.9800
C67—H67D0.9803C81B—H81B0.9800
C67—H67E0.9801C81B—H81C0.9800
C67—H67F0.9798C82B—H82A0.9899
C67—C661.639 (16)C82B—H82B0.9900
C67—C66B1.425 (17)C82B—C83B1.531 (13)
C68—H68A0.9800C83B—H83A0.9897
C68—H68B0.9800C83B—H83B0.9898
C68—H68C0.9800C83B—C84B1.522 (11)
C75—H75A0.9900C84B—H84A0.9900
C75—H75B0.9902C84B—H84B0.9900
C75—C761.519 (5)C84B—C85B1.357 (11)
C76—H76A0.9899C85B—H85A0.9900
C76—H76B0.9899C85B—H85B0.9900
C76—C77B1.476 (7)C85B—C86B1.535 (12)
C76—C771.572 (7)C86B—H86A0.9900
O1—C551.426 (12)C86B—H86B0.9900
C1—C21.392 (9)C86B—C87B1.499 (13)
C1—C61.418 (9)C87B—H87A0.9800
C2—H20.9500C87B—H87B0.9800
C2—C31.385 (9)C87B—H87C0.9800
C3—C41.392 (8)C88B—H88A0.9900
C3—C121.474 (8)C88B—H88B0.9900
C4—C51.370 (8)C88B—C89B1.519 (8)
C4—C181.550 (8)C89B—H89A0.9900
C5—H50.9500C89B—H89B0.9900
C5—C61.418 (8)C89B—C90B1.515 (8)
C12—C131.386 (9)C90B—H90A0.9900
C12—C171.396 (8)C90B—H90B0.9900
C13—H130.9500C90B—C91B1.524 (9)
C13—C141.375 (9)C91B—H91A0.9900
C14—H140.9500C91B—H91B0.9900
C14—C151.395 (9)C91B—C92B1.544 (10)
C15—H150.9502C92B—H92A0.9900
C15—C161.372 (9)C92B—H92B0.9900
C16—H160.9498C92B—C93B1.654 (10)
C16—C171.387 (8)C93B—H93A0.9800
C17—C181.529 (9)C93B—H93B0.9800
C18—C561.539 (11)C93B—H93C0.9800
C18—C621.555 (10)O3—C461.359 (9)
C55—H55A0.9800O3—C811.437 (8)
C55—H55B0.9800N3—C431.375 (9)
C55—H55C0.9800N3—C471.320 (9)
C56—H56A0.9903C37—C381.388 (8)
C56—H56B0.9899C37—C421.422 (9)
C56—C571.522 (10)C38—H380.9503
C57—H57A0.9898C38—C391.383 (9)
C57—H57B0.9907C39—C401.394 (10)
C57—C581.531 (10)C39—C481.463 (9)
C58—H58A0.9898C40—C411.383 (9)
C58—H58B0.9896C40—C541.550 (10)
C58—C591.486 (13)C41—H410.9505
C59—H59A0.9897C41—C421.413 (8)
C59—H59B0.9899C42—C431.447 (9)
C59—C601.619 (12)C43—C441.405 (8)
C60—H60A0.9901C44—H440.9502
C60—H60B0.9903C44—C451.369 (9)
C60—C611.505 (10)C45—H450.9495
C61—H61A0.9800C45—C461.386 (10)
C61—H61B0.9800C46—C471.403 (10)
C61—H61C0.9800C47—H470.9500
C62—H62A0.9898C48—C491.393 (10)
C62—H62B0.9906C48—C531.386 (10)
C62—C631.522 (10)C49—H490.9500
C63—H63A0.9901C49—C501.389 (9)
C63—H63B0.9900C50—H500.9497
C63—C641.517 (11)C50—C511.378 (10)
C64—H64A0.9905C51—H510.9501
C64—H64B0.9900C51—C521.385 (12)
C64—C651.535 (11)C52—H520.9501
C65—H65A0.9900C52—C531.410 (10)
C65—H65B0.9899C53—C541.514 (11)
C65—C661.516 (15)C54—C821.525 (12)
C66—H66A0.9895C54—C881.547 (9)
C66—H66B0.9901C77—H77C0.9897
C69—H69A0.9895C77—H77D0.9900
C69—H69B0.9900C77—C781.554 (8)
C69—C701.516 (11)C78—H78C0.9899
C70—H70A0.9898C78—H78D0.9904
C70—H70B0.9912C78—C791.504 (10)
C70—C711.522 (13)C79—H79C0.9899
C71—H71A0.9904C79—H79D0.9901
C71—H71B0.9895C79—C801.522 (11)
C71—C721.504 (13)C80—H80D0.9799
C72—H72A0.9903C80—H80E0.9802
C72—H72B0.9897C80—H80F0.9802
C72—C731.511 (14)C81—H81D0.9800
C73—H73A0.9898C81—H81E0.9800
C73—H73B0.9907C81—H81F0.9800
C73—C741.503 (13)C82—H82C0.9902
C74—H74A0.9800C82—H82D0.9899
C74—H74B0.9800C82—C831.538 (12)
C74—H74C0.9800C83—H83C0.9905
O1B—C55B1.422 (13)C83—H83D0.9900
C1B—C2B1.405 (9)C83—C841.494 (11)
C1B—C6B1.431 (9)C84—H84C0.9905
C2B—H2B0.9500C84—H84D0.9902
C2B—C3B1.394 (9)C84—C851.556 (10)
C3B—C4B1.396 (9)C85—H85C0.9900
C3B—C12B1.468 (9)C85—H85D0.9900
C4B—C5B1.372 (8)C85—C861.447 (11)
C4B—C18B1.543 (9)C86—H86C0.9898
C5B—H5B0.9497C86—H86D0.9897
C5B—C6B1.405 (8)C86—C871.524 (13)
C12B—C13B1.385 (9)C87—H87D0.9796
C12B—C17B1.399 (8)C87—H87E0.9798
C13B—H13B0.9500C87—H87F0.9806
C13B—C14B1.384 (9)C88—H88C0.9900
C14B—H14B0.9500C88—H88D0.9900
C14B—C15B1.387 (9)C88—C891.556 (9)
C15B—H15B0.9497C89—H89C0.9900
C15B—C16B1.392 (9)C89—H89D0.9900
C16B—H16B0.9508C89—C901.673 (10)
C16B—C17B1.382 (8)C90—H90C0.9900
C17B—C18B1.529 (9)C90—H90D0.9900
C18B—C56B1.541 (10)C90—C911.384 (10)
C18B—C62B1.526 (12)C91—H91C0.9900
C55B—H55D0.9800C91—H91D0.9900
C55B—H55E0.9800C91—C921.482 (11)
C55B—H55F0.9800C92—H92C0.9900
C56B—H56C0.9904C92—H92D0.9900
C56B—H56D0.9900C92—C931.502 (11)
C56B—C57B1.526 (11)C93—H93D0.9800
C57B—H57C0.9904C93—H93E0.9800
C57B—H57D0.9900C93—H93F0.9800
C57B—C58B1.520 (11)C1S—H1SA0.9800
C58B—H58C0.9901C1S—H1SB0.9800
C58B—H58D0.9895C1S—H1SC0.9800
C58B—C59B1.519 (11)C1S—H1SD0.9800
C59B—H59C0.9897C1S—H1SE0.9800
C59B—H59D0.9899C1S—H1SF0.9800
C59B—C60B1.514 (13)C1S—C2S1.531 (6)
C60B—H60C0.9902C1S—C2S'1.518 (8)
C60B—H60D0.9898C2S—H2SA0.9900
C60B—C61B1.430 (13)C2S—H2SB0.9900
C61B—H61D0.9800C2S—C3S1.570 (9)
C61B—H61E0.9800C3S—H3SA0.9900
C61B—H61F0.9800C3S—H3SB0.9900
C62B—H62C0.9892C3S—C4S1.543 (9)
C62B—H62D0.9892C4S—H4SA0.9900
C62B—C63B1.516 (11)C4S—H4SB0.9900
C63B—H63C0.9901C4S—C5S1.561 (7)
C63B—H63D0.9902C5S—H5SA0.9800
C63B—C64B1.537 (11)C5S—H5SB0.9800
C64B—H64C0.9908C5S—H5SC0.9800
C64B—H64D0.9899C2S'—H2SC0.9900
C64B—C65B1.528 (11)C2S'—H2SD0.9900
C65B—H65C0.9893C2S'—C3S'1.470 (9)
C65B—H65D0.9902C3S'—H3SC0.9900
C65B—C66B1.520 (15)C3S'—H3SD0.9900
C66B—H66C0.9900C3S'—C4S'1.530 (7)
C66B—H66D0.9900C4S'—H4SC0.9900
C69B—H69C0.9910C4S'—H4SD0.9900
C69B—H69D0.9899C4S'—C5S'1.543 (7)
C69B—C70B1.510 (11)C5S'—H5SD0.9800
C70B—H70C0.9901C5S'—H5SE0.9800
C70B—H70D0.9900C5S'—H5SF0.9800
N1—Ir—N296.55 (10)C70B—C69B—H69D105.4
N1—Ir—N3B89.3 (3)C69B—C70B—H70C108.8
N1—Ir—N399.9 (3)C69B—C70B—H70D109.4
N2—Ir—N3B93.2 (2)C69B—C70B—C71B112.2 (8)
C19—Ir—N1173.31 (12)H70C—C70B—H70D107.9
C19—Ir—N279.44 (13)C71B—C70B—H70C108.9
C19—Ir—N3B96.3 (3)C71B—C70B—H70D109.5
C19—Ir—C37B98.0 (3)C70B—C71B—H71C108.8
C19—Ir—N386.1 (3)C70B—C71B—H71D108.2
C1—Ir—N181.7 (2)H71C—C71B—H71D107.5
C1—Ir—N286.6 (3)C72B—C71B—C70B114.9 (8)
C1—Ir—C1992.6 (2)C72B—C71B—H71C108.8
C1—Ir—N3174.5 (3)C72B—C71B—H71D108.4
C1B—Ir—N177.9 (2)C71B—C72B—H72C108.5
C1B—Ir—N295.1 (3)C71B—C72B—H72D108.9
C1B—Ir—C1997.0 (2)C71B—C72B—C73B114.1 (9)
C1B—Ir—N3B165.4 (4)H72C—C72B—H72D107.6
C1B—Ir—C37B93.8 (3)C73B—C72B—H72C108.8
C37B—Ir—N186.7 (2)C73B—C72B—H72D108.7
C37B—Ir—N2171.0 (2)C72B—C73B—H73C108.8
C37B—Ir—N3B78.4 (3)C72B—C73B—H73D108.7
N3—Ir—N298.4 (2)C72B—C73B—C74B114.8 (10)
C37—Ir—N194.3 (2)H73C—C73B—H73D107.6
C37—Ir—N2169.1 (2)C74B—C73B—H73C108.2
C37—Ir—C1989.6 (3)C74B—C73B—H73D108.6
C37—Ir—C193.6 (3)C73B—C74B—H74D109.5
C37—Ir—N381.0 (3)C73B—C74B—H74E109.5
C28—O2—C68116.5 (3)C73B—C74B—H74F109.5
C7—N1—Ir115.1 (2)H74D—C74B—H74E109.5
C11—N1—Ir125.8 (2)H74D—C74B—H74F109.5
C11—N1—C7119.0 (3)H74E—C74B—H74F109.5
C25—N2—Ir114.2 (2)C76—C77B—H77A110.6
C29—N2—Ir126.0 (2)C76—C77B—H77B111.2
C29—N2—C25119.8 (3)C76—C77B—C78B105.3 (6)
N1—C7—C8119.5 (3)H77A—C77B—H77B108.9
N1—C7—C6110.9 (4)C78B—C77B—H77A109.9
N1—C7—C6B115.8 (4)C78B—C77B—H77B110.9
C8—C7—C6128.6 (4)C77B—C78B—H78A112.0
C8—C7—C6B124.1 (4)C77B—C78B—H78B108.2
C7—C8—H8119.1H78A—C78B—H78B108.1
C9—C8—C7121.7 (4)C79B—C78B—C77B109.4 (6)
C9—C8—H8119.3C79B—C78B—H78A109.6
C8—C9—H9121.2C79B—C78B—H78B109.4
C10—C9—C8118.0 (4)C78B—C79B—H79A109.3
C10—C9—H9120.9C78B—C79B—H79B109.0
C9—C10—C11119.0 (3)C78B—C79B—C80B112.3 (6)
C9—C10—O1B132.5 (6)H79A—C79B—H79B107.9
C11—C10—O1B107.4 (5)C80B—C79B—H79A109.1
O1—C10—C9117.7 (5)C80B—C79B—H79B109.1
O1—C10—C11122.8 (6)C79B—C80B—H80A109.7
N1—C11—C10122.8 (3)C79B—C80B—H80B109.4
N1—C11—H11118.5C79B—C80B—H80C109.3
C10—C11—H11118.7H80A—C80B—H80B109.5
C20—C19—Ir128.2 (3)H80A—C80B—H80C109.5
C20—C19—C24116.3 (3)H80B—C80B—H80C109.5
C24—C19—Ir115.5 (2)C46B—O3B—C81B116.4 (6)
C19—C20—H20119.5C43B—N3B—Ir114.8 (5)
C21—C20—C19121.1 (4)C47B—N3B—Ir125.6 (7)
C21—C20—H20119.4C47B—N3B—C43B119.5 (8)
C20—C21—C22121.2 (3)C38B—C37B—Ir128.5 (5)
C20—C21—C30130.7 (4)C38B—C37B—C42B114.6 (5)
C22—C21—C30108.0 (4)C42B—C37B—Ir116.8 (4)
C21—C22—C36111.4 (3)C37B—C38B—H38B118.5
C23—C22—C21119.3 (4)C39B—C38B—C37B121.9 (6)
C23—C22—C36129.2 (4)C39B—C38B—H38B119.6
C22—C23—H23120.0C38B—C39B—C40B120.6 (6)
C22—C23—C24119.9 (4)C38B—C39B—C48B130.6 (8)
C24—C23—H23120.1C40B—C39B—C48B108.7 (6)
C19—C24—C25115.9 (3)C39B—C40B—C54B110.9 (6)
C23—C24—C19122.1 (3)C41B—C40B—C39B120.5 (6)
C23—C24—C25122.0 (3)C41B—C40B—C54B128.6 (6)
N2—C25—C24114.9 (3)C40B—C41B—H41B120.7
N2—C25—C26118.5 (3)C40B—C41B—C42B118.8 (6)
C26—C25—C24126.6 (3)C42B—C41B—H41B120.5
C25—C26—H26118.7C37B—C42B—C43B114.0 (5)
C27—C26—C25121.9 (3)C41B—C42B—C37B123.6 (6)
C27—C26—H26119.4C41B—C42B—C43B122.1 (6)
C26—C27—H27120.7N3B—C43B—C42B115.9 (6)
C26—C27—C28118.4 (3)N3B—C43B—C44B118.3 (6)
C28—C27—H27120.9C44B—C43B—C42B125.8 (6)
O2—C28—C27125.8 (3)C43B—C44B—H44B118.9
O2—C28—C29115.8 (3)C45B—C44B—C43B121.5 (6)
C27—C28—C29118.4 (3)C45B—C44B—H44B119.6
N2—C29—C28122.9 (3)C44B—C45B—H45B120.6
N2—C29—H29118.7C44B—C45B—C46B118.9 (7)
C28—C29—H29118.3C46B—C45B—H45B120.5
C31—C30—C21130.6 (4)O3B—C46B—C45B126.7 (7)
C35—C30—C21108.7 (4)O3B—C46B—C47B115.2 (7)
C35—C30—C31120.7 (4)C45B—C46B—C47B118.1 (8)
C30—C31—H31121.1N3B—C47B—C46B123.5 (10)
C32—C31—C30117.7 (4)N3B—C47B—H47B118.3
C32—C31—H31121.3C46B—C47B—H47B118.2
C31—C32—H32119.0C49B—C48B—C39B131.2 (8)
C33—C32—C31121.8 (4)C49B—C48B—C53B120.3 (7)
C33—C32—H32119.2C53B—C48B—C39B108.5 (7)
C32—C33—H33119.8C48B—C49B—H49B120.2
C32—C33—C34120.3 (4)C48B—C49B—C50B119.1 (8)
C34—C33—H33119.8C50B—C49B—H49B120.7
C33—C34—H34120.3C49B—C50B—H50B119.5
C35—C34—C33118.8 (4)C51B—C50B—C49B120.4 (8)
C35—C34—H34120.9C51B—C50B—H50B120.0
C30—C35—C36111.3 (3)C50B—C51B—H51B119.4
C34—C35—C30120.7 (4)C50B—C51B—C52B121.1 (8)
C34—C35—C36128.0 (4)C52B—C51B—H51B119.5
C22—C36—C75113.3 (4)C51B—C52B—H52B120.5
C22—C36—C69114.1 (5)C51B—C52B—C53B118.5 (7)
C22—C36—C69B107.8 (5)C53B—C52B—H52B121.0
C35—C36—C22100.5 (3)C48B—C53B—C52B120.5 (8)
C35—C36—C75112.2 (3)C48B—C53B—C54B111.8 (6)
C35—C36—C69121.0 (5)C52B—C53B—C54B127.8 (7)
C35—C36—C69B102.1 (4)C53B—C54B—C40B100.1 (6)
C75—C36—C6996.5 (4)C53B—C54B—C82B111.5 (7)
C75—C36—C69B118.9 (4)C53B—C54B—C88B111.9 (6)
H67A—C67—H67B109.4C82B—C54B—C40B112.0 (6)
H67A—C67—H67C109.5C88B—C54B—C40B113.1 (6)
H67B—C67—H67C109.5C88B—C54B—C82B108.2 (6)
H67D—C67—H67E109.4O3B—C81B—H81A109.5
H67D—C67—H67F109.5O3B—C81B—H81B109.5
H67E—C67—H67F109.5O3B—C81B—H81C109.5
C66—C67—H67A109.4H81A—C81B—H81B109.5
C66—C67—H67B109.4H81A—C81B—H81C109.5
C66—C67—H67C109.6H81B—C81B—H81C109.5
C66B—C67—H67D109.3C54B—C82B—H82A108.0
C66B—C67—H67E109.7C54B—C82B—H82B108.7
C66B—C67—H67F109.4H82A—C82B—H82B107.3
O2—C68—H68A109.5C83B—C82B—C54B116.7 (8)
O2—C68—H68B109.5C83B—C82B—H82A107.4
O2—C68—H68C109.5C83B—C82B—H82B108.5
H68A—C68—H68B109.5C82B—C83B—H83A110.2
H68A—C68—H68C109.5C82B—C83B—H83B109.1
H68B—C68—H68C109.5H83A—C83B—H83B108.1
C36—C75—H75A108.4C84B—C83B—C82B108.3 (9)
C36—C75—H75B108.1C84B—C83B—H83A104.7
H75A—C75—H75B107.4C84B—C83B—H83B116.3
C76—C75—C36116.7 (3)C83B—C84B—H84A106.8
C76—C75—H75A108.0C83B—C84B—H84B106.8
C76—C75—H75B108.0H84A—C84B—H84B106.7
C75—C76—H76A108.9C85B—C84B—C83B122.1 (10)
C75—C76—H76B108.6C85B—C84B—H84A106.8
C75—C76—C77119.1 (5)C85B—C84B—H84B106.8
H76A—C76—H76B107.7C84B—C85B—H85A108.4
C77B—C76—C75106.6 (5)C84B—C85B—H85B108.4
C77B—C76—H76A114.4C84B—C85B—C86B115.7 (9)
C77B—C76—H76B110.5H85A—C85B—H85B107.4
C77—C76—H76A104.6C86B—C85B—H85A108.4
C77—C76—H76B107.4C86B—C85B—H85B108.4
C10—O1—C55124.1 (9)C85B—C86B—H86A107.8
C2—C1—Ir131.1 (6)C85B—C86B—H86B107.8
C2—C1—C6117.4 (7)H86A—C86B—H86B107.1
C6—C1—Ir111.4 (5)C87B—C86B—C85B118.2 (8)
C1—C2—H2119.8C87B—C86B—H86A107.8
C3—C2—C1120.5 (8)C87B—C86B—H86B107.8
C3—C2—H2119.8C86B—C87B—H87A109.5
C2—C3—C4121.6 (7)C86B—C87B—H87B109.5
C2—C3—C12130.0 (7)C86B—C87B—H87C109.5
C4—C3—C12108.4 (6)H87A—C87B—H87B109.5
C3—C4—C18111.3 (6)H87A—C87B—H87C109.5
C5—C4—C3120.0 (6)H87B—C87B—H87C109.5
C5—C4—C18128.7 (6)C54B—C88B—H88A107.9
C4—C5—H5120.5C54B—C88B—H88B107.9
C4—C5—C6118.9 (6)H88A—C88B—H88B107.2
C6—C5—H5120.6C89B—C88B—C54B117.5 (6)
C1—C6—C7120.0 (6)C89B—C88B—H88A107.9
C1—C6—C5121.5 (6)C89B—C88B—H88B107.9
C5—C6—C7117.7 (6)C88B—C89B—H89A109.0
C13—C12—C3131.4 (7)C88B—C89B—H89B109.0
C13—C12—C17119.9 (7)H89A—C89B—H89B107.8
C17—C12—C3108.6 (6)C90B—C89B—C88B112.9 (5)
C12—C13—H13120.3C90B—C89B—H89A109.0
C14—C13—C12119.5 (8)C90B—C89B—H89B109.0
C14—C13—H13120.3C89B—C90B—H90A108.7
C13—C14—H14119.7C89B—C90B—H90B108.7
C13—C14—C15120.5 (9)C89B—C90B—C91B114.2 (6)
C15—C14—H14119.7H90A—C90B—H90B107.6
C14—C15—H15119.1C91B—C90B—H90A108.7
C16—C15—C14120.3 (8)C91B—C90B—H90B108.7
C16—C15—H15120.0C90B—C91B—H91A108.2
C15—C16—H16120.7C90B—C91B—H91B108.2
C15—C16—C17119.5 (7)C90B—C91B—C92B116.5 (7)
C17—C16—H16119.8H91A—C91B—H91B107.3
C12—C17—C18111.6 (6)C92B—C91B—H91A108.2
C16—C17—C12120.2 (6)C92B—C91B—H91B108.2
C16—C17—C18128.2 (6)C91B—C92B—H92A112.6
C4—C18—C62110.8 (6)C91B—C92B—H92B112.6
C17—C18—C4100.1 (5)C91B—C92B—C93B95.7 (7)
C17—C18—C56112.8 (6)H92A—C92B—H92B110.1
C17—C18—C62112.1 (7)C93B—C92B—H92A112.6
C56—C18—C4111.0 (6)C93B—C92B—H92B112.6
C56—C18—C62109.8 (6)C92B—C93B—H93A109.5
O1—C55—H55A109.5C92B—C93B—H93B109.5
O1—C55—H55B109.5C92B—C93B—H93C109.5
O1—C55—H55C109.5H93A—C93B—H93B109.5
H55A—C55—H55B109.5H93A—C93B—H93C109.5
H55A—C55—H55C109.5H93B—C93B—H93C109.5
H55B—C55—H55C109.5C46—O3—C81116.2 (6)
C18—C56—H56A108.8C43—N3—Ir112.4 (5)
C18—C56—H56B108.3C47—N3—Ir125.9 (6)
H56A—C56—H56B107.6C47—N3—C43121.7 (7)
C57—C56—C18114.7 (7)C38—C37—Ir127.1 (5)
C57—C56—H56A108.9C38—C37—C42119.1 (6)
C57—C56—H56B108.3C42—C37—Ir113.9 (5)
C56—C57—H57A108.9C37—C38—H38120.3
C56—C57—H57B109.4C39—C38—C37119.8 (6)
C56—C57—C58112.0 (6)C39—C38—H38119.9
H57A—C57—H57B107.9C38—C39—C40120.9 (7)
C58—C57—H57A109.1C38—C39—C48130.2 (8)
C58—C57—H57B109.4C40—C39—C48108.9 (6)
C57—C58—H58A107.7C39—C40—C54110.1 (6)
C57—C58—H58B108.0C41—C40—C39121.4 (6)
H58A—C58—H58B107.2C41—C40—C54128.4 (7)
C59—C58—C57118.0 (7)C40—C41—H41121.2
C59—C58—H58A107.4C40—C41—C42117.6 (6)
C59—C58—H58B108.1C42—C41—H41121.2
C58—C59—H59A108.9C37—C42—C43117.0 (5)
C58—C59—H59B109.2C41—C42—C37121.1 (6)
C58—C59—C60113.1 (7)C41—C42—C43121.9 (6)
H59A—C59—H59B107.6N3—C43—C42115.4 (6)
C60—C59—H59A108.5N3—C43—C44116.7 (6)
C60—C59—H59B109.3C44—C43—C42127.8 (6)
C59—C60—H60A108.3C43—C44—H44118.5
C59—C60—H60B108.0C45—C44—C43122.4 (6)
H60A—C60—H60B107.4C45—C44—H44119.1
C61—C60—C59115.7 (7)C44—C45—H45120.8
C61—C60—H60A108.7C44—C45—C46119.0 (6)
C61—C60—H60B108.4C46—C45—H45120.3
C60—C61—H61A109.5O3—C46—C45127.5 (7)
C60—C61—H61B109.5O3—C46—C47114.7 (8)
C60—C61—H61C109.5C45—C46—C47117.8 (7)
H61A—C61—H61B109.5N3—C47—C46122.3 (8)
H61A—C61—H61C109.5N3—C47—H47118.8
H61B—C61—H61C109.5C46—C47—H47118.8
C18—C62—H62A108.3C49—C48—C39130.7 (7)
C18—C62—H62B108.7C53—C48—C39108.5 (7)
H62A—C62—H62B107.5C53—C48—C49120.8 (7)
C63—C62—C18115.3 (7)C48—C49—H49120.6
C63—C62—H62A108.0C50—C49—C48118.8 (7)
C63—C62—H62B108.7C50—C49—H49120.6
C62—C63—H63A108.9C49—C50—H50119.6
C62—C63—H63B108.3C51—C50—C49120.7 (7)
H63A—C63—H63B107.6C51—C50—H50119.7
C64—C63—C62114.3 (8)C50—C51—H51119.2
C64—C63—H63A109.2C50—C51—C52121.2 (8)
C64—C63—H63B108.3C52—C51—H51119.6
C63—C64—H64A107.8C51—C52—H52120.7
C63—C64—H64B108.0C51—C52—C53118.4 (8)
C63—C64—C65116.8 (7)C53—C52—H52120.8
H64A—C64—H64B107.4C48—C53—C52120.1 (8)
C65—C64—H64A107.9C48—C53—C54111.9 (7)
C65—C64—H64B108.6C52—C53—C54128.0 (8)
C64—C65—H65A108.6C53—C54—C40100.5 (6)
C64—C65—H65B108.9C53—C54—C82112.8 (7)
H65A—C65—H65B107.6C53—C54—C88109.7 (7)
C66—C65—C64113.9 (9)C82—C54—C40111.3 (7)
C66—C65—H65A108.2C82—C54—C88110.8 (6)
C66—C65—H65B109.4C88—C54—C40111.4 (6)
C67—C66—H66A108.7C76—C77—H77C107.3
C67—C66—H66B108.6C76—C77—H77D106.7
C65—C66—C67114.3 (12)H77C—C77—H77D106.8
C65—C66—H66A109.4C78—C77—C76120.8 (7)
C65—C66—H66B108.1C78—C77—H77C107.6
H66A—C66—H66B107.5C78—C77—H77D106.9
C36—C69—H69A110.7C77—C78—H78C106.9
C36—C69—H69B110.7C77—C78—H78D110.4
H69A—C69—H69B108.8H78C—C78—H78D106.1
C70—C69—C36105.3 (7)C79—C78—C77121.9 (7)
C70—C69—H69A110.8C79—C78—H78C104.9
C70—C69—H69B110.5C79—C78—H78D105.5
C69—C70—H70A108.7C78—C79—H79C108.6
C69—C70—H70B108.9C78—C79—H79D109.0
C69—C70—C71113.7 (8)C78—C79—C80114.2 (7)
H70A—C70—H70B107.6H79C—C79—H79D107.6
C71—C70—H70A109.1C80—C79—H79C108.8
C71—C70—H70B108.7C80—C79—H79D108.4
C70—C71—H71A109.0C79—C80—H80D109.6
C70—C71—H71B108.6C79—C80—H80E109.2
H71A—C71—H71B107.7C79—C80—H80F109.7
C72—C71—C70114.1 (8)H80D—C80—H80E109.5
C72—C71—H71A108.6H80D—C80—H80F109.5
C72—C71—H71B108.6H80E—C80—H80F109.4
C71—C72—H72A108.1O3—C81—H81D109.5
C71—C72—H72B108.1O3—C81—H81E109.5
C71—C72—C73116.5 (9)O3—C81—H81F109.5
H72A—C72—H72B107.4H81D—C81—H81E109.5
C73—C72—H72A107.9H81D—C81—H81F109.5
C73—C72—H72B108.6H81E—C81—H81F109.5
C72—C73—H73A108.4C54—C82—H82C108.7
C72—C73—H73B109.2C54—C82—H82D108.6
H73A—C73—H73B107.7C54—C82—C83114.8 (7)
C74—C73—C72113.7 (10)H82C—C82—H82D107.6
C74—C73—H73A109.1C83—C82—H82C108.4
C74—C73—H73B108.6C83—C82—H82D108.5
C73—C74—H74A109.5C82—C83—H83C108.1
C73—C74—H74B109.5C82—C83—H83D108.4
C73—C74—H74C109.5H83C—C83—H83D107.4
H74A—C74—H74B109.5C84—C83—C82116.0 (8)
H74A—C74—H74C109.5C84—C83—H83C108.3
H74B—C74—H74C109.5C84—C83—H83D108.4
C10—O1B—C55B109.7 (8)C83—C84—H84C109.0
C2B—C1B—Ir125.6 (6)C83—C84—H84D109.1
C2B—C1B—C6B115.7 (7)C83—C84—C85114.1 (8)
C6B—C1B—Ir118.6 (5)H84C—C84—H84D107.8
C1B—C2B—H2B119.2C85—C84—H84C112.9
C3B—C2B—C1B121.6 (8)C85—C84—H84D103.7
C3B—C2B—H2B119.2C84—C85—H85C107.8
C2B—C3B—C4B120.7 (7)C84—C85—H85D107.8
C2B—C3B—C12B131.1 (7)H85C—C85—H85D107.1
C4B—C3B—C12B108.1 (6)C86—C85—C84118.0 (9)
C3B—C4B—C18B111.2 (6)C86—C85—H85C107.8
C5B—C4B—C3B120.2 (6)C86—C85—H85D107.8
C5B—C4B—C18B128.5 (6)C85—C86—H86C113.4
C4B—C5B—H5B120.7C85—C86—H86D105.8
C4B—C5B—C6B119.0 (6)C85—C86—C87112.4 (9)
C6B—C5B—H5B120.3H86C—C86—H86D107.4
C1B—C6B—C7111.1 (6)C87—C86—H86C109.3
C5B—C6B—C7125.5 (6)C87—C86—H86D108.3
C5B—C6B—C1B122.7 (6)C86—C87—H87D108.6
C13B—C12B—C3B130.6 (7)C86—C87—H87E110.5
C13B—C12B—C17B120.2 (7)C86—C87—H87F109.4
C17B—C12B—C3B109.2 (6)H87D—C87—H87E109.5
C12B—C13B—H13B120.6H87D—C87—H87F109.5
C14B—C13B—C12B118.7 (8)H87E—C87—H87F109.4
C14B—C13B—H13B120.6C54—C88—H88C108.5
C13B—C14B—H14B119.5C54—C88—H88D108.5
C13B—C14B—C15B121.0 (9)C54—C88—C89115.0 (7)
C15B—C14B—H14B119.5H88C—C88—H88D107.5
C14B—C15B—H15B119.2C89—C88—H88C108.5
C14B—C15B—C16B120.7 (8)C89—C88—H88D108.5
C16B—C15B—H15B119.4C88—C89—H89C105.4
C15B—C16B—H16B120.9C88—C89—H89D105.4
C17B—C16B—C15B118.3 (7)C88—C89—C90127.4 (7)
C17B—C16B—H16B120.8H89C—C89—H89D106.0
C12B—C17B—C18B110.9 (6)C90—C89—H89C105.4
C16B—C17B—C12B121.0 (6)C90—C89—H89D105.4
C16B—C17B—C18B128.0 (6)C89—C90—H90C108.8
C17B—C18B—C4B100.6 (6)C89—C90—H90D108.8
C17B—C18B—C56B110.6 (7)H90C—C90—H90D107.7
C56B—C18B—C4B112.5 (7)C91—C90—C89113.7 (9)
C62B—C18B—C4B112.0 (6)C91—C90—H90C108.8
C62B—C18B—C17B112.0 (7)C91—C90—H90D108.8
C62B—C18B—C56B109.0 (7)C90—C91—H91C108.9
O1B—C55B—H55D109.5C90—C91—H91D108.9
O1B—C55B—H55E109.5C90—C91—C92113.2 (10)
O1B—C55B—H55F109.5H91C—C91—H91D107.7
H55D—C55B—H55E109.5C92—C91—H91C108.9
H55D—C55B—H55F109.5C92—C91—H91D108.9
H55E—C55B—H55F109.5C91—C92—H92C109.2
C18B—C56B—H56C108.2C91—C92—H92D109.2
C18B—C56B—H56D108.2C91—C92—C93111.9 (10)
H56C—C56B—H56D107.4H92C—C92—H92D107.9
C57B—C56B—C18B116.6 (7)C93—C92—H92C109.2
C57B—C56B—H56C108.3C93—C92—H92D109.2
C57B—C56B—H56D107.9C92—C93—H93D109.5
C56B—C57B—H57C109.0C92—C93—H93E109.5
C56B—C57B—H57D108.7C92—C93—H93F109.5
H57C—C57B—H57D107.7H93D—C93—H93E109.5
C58B—C57B—C56B112.7 (8)H93D—C93—H93F109.5
C58B—C57B—H57C109.6H93E—C93—H93F109.5
C58B—C57B—H57D109.1H1SA—C1S—H1SB109.5
C57B—C58B—H58C108.4H1SA—C1S—H1SC109.5
C57B—C58B—H58D109.3H1SB—C1S—H1SC109.5
H58C—C58B—H58D107.5H1SD—C1S—H1SE109.5
C59B—C58B—C57B114.5 (7)H1SD—C1S—H1SF109.5
C59B—C58B—H58C107.8H1SE—C1S—H1SF109.5
C59B—C58B—H58D109.1C2S—C1S—H1SA109.5
C58B—C59B—H59C107.1C2S—C1S—H1SB109.5
C58B—C59B—H59D107.8C2S—C1S—H1SC109.5
H59C—C59B—H59D107.1C2S'—C1S—H1SD109.5
C60B—C59B—C58B119.4 (8)C2S'—C1S—H1SE109.5
C60B—C59B—H59C107.1C2S'—C1S—H1SF109.5
C60B—C59B—H59D107.7C1S—C2S—H2SA110.0
C59B—C60B—H60C108.0C1S—C2S—H2SB110.0
C59B—C60B—H60D109.1C1S—C2S—C3S108.7 (8)
H60C—C60B—H60D107.4H2SA—C2S—H2SB108.3
C61B—C60B—C59B116.3 (11)C3S—C2S—H2SA110.0
C61B—C60B—H60C108.4C3S—C2S—H2SB110.0
C61B—C60B—H60D107.2C2S—C3S—H3SA109.3
C60B—C61B—H61D109.5C2S—C3S—H3SB109.3
C60B—C61B—H61E109.5H3SA—C3S—H3SB108.0
C60B—C61B—H61F109.5C4S—C3S—C2S111.5 (9)
H61D—C61B—H61E109.5C4S—C3S—H3SA109.3
H61D—C61B—H61F109.5C4S—C3S—H3SB109.3
H61E—C61B—H61F109.5C3S—C4S—H4SA112.8
C18B—C62B—H62C108.3C3S—C4S—H4SB112.8
C18B—C62B—H62D108.3C3S—C4S—C5S94.5 (9)
H62C—C62B—H62D107.4H4SA—C4S—H4SB110.3
C63B—C62B—C18B116.1 (7)C5S—C4S—H4SA112.8
C63B—C62B—H62C108.4C5S—C4S—H4SB112.8
C63B—C62B—H62D108.0C4S—C5S—H5SA109.5
C62B—C63B—H63C109.0C4S—C5S—H5SB109.5
C62B—C63B—H63D108.5C4S—C5S—H5SC109.5
C62B—C63B—C64B114.3 (7)H5SA—C5S—H5SB109.5
H63C—C63B—H63D107.7H5SA—C5S—H5SC109.5
C64B—C63B—H63C109.2H5SB—C5S—H5SC109.5
C64B—C63B—H63D108.0C1S—C2S'—H2SC103.4
C63B—C64B—H64C109.0C1S—C2S'—H2SD103.4
C63B—C64B—H64D108.0H2SC—C2S'—H2SD105.2
H64C—C64B—H64D107.6C3S'—C2S'—C1S135.1 (10)
C65B—C64B—C63B114.8 (7)C3S'—C2S'—H2SC103.4
C65B—C64B—H64C108.7C3S'—C2S'—H2SD103.4
C65B—C64B—H64D108.6C2S'—C3S'—H3SC108.1
C64B—C65B—H65C108.7C2S'—C3S'—H3SD108.1
C64B—C65B—H65D108.6C2S'—C3S'—C4S'116.7 (10)
H65C—C65B—H65D107.5H3SC—C3S'—H3SD107.3
C66B—C65B—C64B114.8 (9)C4S'—C3S'—H3SC108.1
C66B—C65B—H65C108.2C4S'—C3S'—H3SD108.1
C66B—C65B—H65D108.8C3S'—C4S'—H4SC106.3
C67—C66B—C65B111.3 (12)C3S'—C4S'—H4SD106.3
C67—C66B—H66C109.4C3S'—C4S'—C5S'123.9 (12)
C67—C66B—H66D109.4H4SC—C4S'—H4SD106.4
C65B—C66B—H66C109.4C5S'—C4S'—H4SC106.3
C65B—C66B—H66D109.4C5S'—C4S'—H4SD106.3
H66C—C66B—H66D108.0C4S'—C5S'—H5SD109.5
C36—C69B—H69C105.9C4S'—C5S'—H5SE109.5
C36—C69B—H69D105.5C4S'—C5S'—H5SF109.5
H69C—C69B—H69D106.1H5SD—C5S'—H5SE109.5
C70B—C69B—C36126.6 (7)H5SD—C5S'—H5SF109.5
C70B—C69B—H69C105.9H5SE—C5S'—H5SF109.5
Ir—N1—C7—C8178.8 (3)C3B—C4B—C18B—C17B0.6 (9)
Ir—N1—C7—C68.9 (5)C3B—C4B—C18B—C56B118.3 (8)
Ir—N1—C7—C6B10.1 (5)C3B—C4B—C18B—C62B118.5 (8)
Ir—N1—C11—C10179.0 (3)C3B—C12B—C13B—C14B179.9 (8)
Ir—N2—C25—C241.9 (3)C3B—C12B—C17B—C16B179.8 (7)
Ir—N2—C25—C26179.9 (2)C3B—C12B—C17B—C18B2.3 (10)
Ir—N2—C29—C28178.1 (2)C4B—C3B—C12B—C13B178.4 (9)
Ir—C19—C20—C21178.9 (3)C4B—C3B—C12B—C17B2.6 (10)
Ir—C19—C24—C23178.6 (3)C4B—C5B—C6B—C7169.5 (7)
Ir—C19—C24—C252.0 (4)C4B—C5B—C6B—C1B0.2 (12)
Ir—C1—C2—C3174.8 (7)C4B—C18B—C56B—C57B63.7 (9)
Ir—C1—C6—C75.5 (9)C4B—C18B—C62B—C63B63.4 (9)
Ir—C1—C6—C5174.9 (6)C5B—C4B—C18B—C17B179.2 (8)
Ir—C1B—C2B—C3B178.6 (6)C5B—C4B—C18B—C56B61.5 (11)
Ir—C1B—C6B—C711.4 (9)C5B—C4B—C18B—C62B61.7 (11)
Ir—C1B—C6B—C5B177.6 (6)C6B—C7—C8—C9169.2 (5)
Ir—N3B—C43B—C42B2.4 (10)C6B—C1B—C2B—C3B0.6 (12)
Ir—N3B—C43B—C44B177.0 (6)C12B—C3B—C4B—C5B177.8 (7)
Ir—N3B—C47B—C46B179.2 (9)C12B—C3B—C4B—C18B2.0 (10)
Ir—C37B—C38B—C39B174.0 (6)C12B—C13B—C14B—C15B0.3 (13)
Ir—C37B—C42B—C41B176.4 (6)C12B—C17B—C18B—C4B1.0 (9)
Ir—C37B—C42B—C43B2.3 (9)C12B—C17B—C18B—C56B118.0 (7)
Ir—N3—C43—C421.6 (10)C12B—C17B—C18B—C62B120.2 (8)
Ir—N3—C43—C44178.8 (5)C13B—C12B—C17B—C16B1.1 (13)
Ir—N3—C47—C46177.1 (9)C13B—C12B—C17B—C18B178.7 (8)
Ir—C37—C38—C39178.1 (6)C13B—C14B—C15B—C16B0.4 (13)
Ir—C37—C42—C41176.3 (6)C14B—C15B—C16B—C17B0.4 (13)
Ir—C37—C42—C436.0 (9)C15B—C16B—C17B—C12B0.4 (12)
O2—C28—C29—N2179.1 (3)C15B—C16B—C17B—C18B177.4 (8)
N1—C7—C8—C91.1 (6)C16B—C17B—C18B—C4B178.4 (8)
N1—C7—C6—C19.8 (9)C16B—C17B—C18B—C56B59.3 (11)
N1—C7—C6—C5179.6 (6)C16B—C17B—C18B—C62B62.5 (11)
N1—C7—C6B—C1B13.7 (8)C17B—C12B—C13B—C14B1.1 (13)
N1—C7—C6B—C5B175.6 (6)C17B—C18B—C56B—C57B47.8 (9)
N2—C25—C26—C271.7 (5)C17B—C18B—C62B—C63B48.7 (9)
C7—N1—C11—C101.1 (5)C18B—C4B—C5B—C6B178.9 (8)
C7—C8—C9—C100.7 (6)C18B—C56B—C57B—C58B175.7 (7)
C8—C7—C6—C1178.5 (6)C18B—C62B—C63B—C64B176.5 (6)
C8—C7—C6—C511.7 (10)C56B—C18B—C62B—C63B171.4 (7)
C8—C7—C6B—C1B175.7 (6)C56B—C57B—C58B—C59B160.5 (8)
C8—C7—C6B—C5B5.0 (10)C57B—C58B—C59B—C60B60.9 (12)
C8—C9—C10—C110.5 (6)C58B—C59B—C60B—C61B74.1 (13)
C8—C9—C10—O1171.1 (6)C62B—C18B—C56B—C57B171.4 (7)
C8—C9—C10—O1B166.1 (6)C62B—C63B—C64B—C65B55.0 (10)
C9—C10—C11—N10.7 (6)C63B—C64B—C65B—C66B63.7 (11)
C9—C10—O1—C550.5 (12)C64B—C65B—C66B—C67178.1 (8)
C9—C10—O1B—C55B19.3 (12)C69B—C36—C75—C76176.9 (5)
C11—N1—C7—C81.2 (5)C69B—C70B—C71B—C72B165.1 (10)
C11—N1—C7—C6171.1 (4)C70B—C71B—C72B—C73B171.6 (10)
C11—N1—C7—C6B169.9 (4)C71B—C72B—C73B—C74B178.2 (11)
C11—C10—O1—C55171.7 (8)C77B—C78B—C79B—C80B173.0 (7)
C11—C10—O1B—C55B173.8 (8)O3B—C46B—C47B—N3B178.9 (11)
C19—C20—C21—C222.2 (5)N3B—C43B—C44B—C45B3.5 (12)
C19—C20—C21—C30174.2 (3)C37B—C38B—C39B—C40B2.5 (12)
C19—C24—C25—N20.1 (4)C37B—C38B—C39B—C48B172.1 (8)
C19—C24—C25—C26177.8 (3)C37B—C42B—C43B—N3B0.2 (11)
C20—C19—C24—C232.1 (5)C37B—C42B—C43B—C44B179.1 (7)
C20—C19—C24—C25177.3 (3)C38B—C37B—C42B—C41B0.7 (12)
C20—C21—C22—C231.8 (6)C38B—C37B—C42B—C43B174.8 (7)
C20—C21—C22—C36179.8 (3)C38B—C39B—C40B—C41B0.0 (12)
C20—C21—C30—C311.1 (7)C38B—C39B—C40B—C54B177.1 (7)
C20—C21—C30—C35177.9 (4)C38B—C39B—C48B—C49B5.0 (15)
C21—C22—C23—C240.6 (6)C38B—C39B—C48B—C53B173.9 (8)
C21—C22—C36—C353.6 (4)C39B—C40B—C41B—C42B1.9 (11)
C21—C22—C36—C75123.4 (4)C39B—C40B—C54B—C53B3.2 (8)
C21—C22—C36—C69127.5 (5)C39B—C40B—C54B—C82B115.0 (8)
C21—C22—C36—C69B102.8 (5)C39B—C40B—C54B—C88B122.4 (7)
C21—C30—C31—C32175.4 (4)C39B—C48B—C49B—C50B175.3 (8)
C21—C30—C35—C34176.4 (3)C39B—C48B—C53B—C52B176.6 (7)
C21—C30—C35—C361.3 (4)C39B—C48B—C53B—C54B3.5 (9)
C22—C21—C30—C31175.7 (4)C40B—C39B—C48B—C49B179.9 (8)
C22—C21—C30—C351.1 (4)C40B—C39B—C48B—C53B1.2 (9)
C22—C23—C24—C192.6 (6)C40B—C41B—C42B—C37B1.6 (12)
C22—C23—C24—C25176.8 (3)C40B—C41B—C42B—C43B172.1 (7)
C22—C36—C75—C7654.9 (5)C40B—C54B—C82B—C83B64.5 (10)
C22—C36—C69—C7066.2 (9)C40B—C54B—C88B—C89B50.1 (9)
C22—C36—C69B—C70B44.6 (11)C41B—C40B—C54B—C53B173.6 (8)
C23—C22—C36—C35174.6 (4)C41B—C40B—C54B—C82B68.2 (10)
C23—C22—C36—C7554.8 (5)C41B—C40B—C54B—C88B54.4 (10)
C23—C22—C36—C6954.3 (7)C41B—C42B—C43B—N3B174.1 (8)
C23—C22—C36—C69B79.0 (6)C41B—C42B—C43B—C44B6.6 (12)
C23—C24—C25—N2179.3 (3)C42B—C37B—C38B—C39B2.7 (11)
C23—C24—C25—C261.6 (5)C42B—C43B—C44B—C45B177.2 (7)
C24—C19—C20—C210.3 (5)C43B—N3B—C47B—C46B0.4 (19)
C24—C25—C26—C27175.9 (3)C43B—C44B—C45B—C46B2.0 (12)
C25—N2—C29—C281.0 (5)C44B—C45B—C46B—O3B179.8 (7)
C25—C26—C27—C281.1 (5)C44B—C45B—C46B—C47B0.3 (13)
C26—C27—C28—O2179.8 (3)C45B—C46B—C47B—N3B1.2 (18)
C26—C27—C28—C290.5 (5)C47B—N3B—C43B—C42B178.0 (10)
C27—C28—C29—N21.6 (5)C47B—N3B—C43B—C44B2.7 (14)
C29—N2—C25—C24177.3 (3)C48B—C39B—C40B—C41B175.6 (7)
C29—N2—C25—C260.7 (5)C48B—C39B—C40B—C54B1.4 (9)
C30—C21—C22—C23175.4 (3)C48B—C49B—C50B—C51B2.0 (12)
C30—C21—C22—C363.0 (4)C48B—C53B—C54B—C40B4.0 (8)
C30—C31—C32—C330.1 (6)C48B—C53B—C54B—C82B114.6 (7)
C30—C35—C36—C222.9 (4)C48B—C53B—C54B—C88B124.1 (7)
C30—C35—C36—C75123.5 (4)C49B—C48B—C53B—C52B2.4 (12)
C30—C35—C36—C69123.7 (5)C49B—C48B—C53B—C54B177.5 (7)
C30—C35—C36—C69B108.0 (5)C49B—C50B—C51B—C52B0.7 (13)
C31—C30—C35—C340.8 (6)C50B—C51B—C52B—C53B1.8 (12)
C31—C30—C35—C36178.5 (3)C51B—C52B—C53B—C48B0.2 (11)
C31—C32—C33—C341.1 (6)C51B—C52B—C53B—C54B179.9 (8)
C32—C33—C34—C351.3 (6)C52B—C53B—C54B—C40B176.0 (8)
C33—C34—C35—C300.4 (6)C52B—C53B—C54B—C82B65.3 (10)
C33—C34—C35—C36176.9 (4)C52B—C53B—C54B—C88B55.9 (11)
C34—C35—C36—C22174.6 (4)C53B—C48B—C49B—C50B3.5 (12)
C34—C35—C36—C7553.9 (5)C53B—C54B—C82B—C83B46.7 (10)
C34—C35—C36—C6958.8 (7)C53B—C54B—C88B—C89B62.1 (9)
C34—C35—C36—C69B74.5 (6)C54B—C40B—C41B—C42B174.6 (7)
C35—C30—C31—C321.0 (5)C54B—C82B—C83B—C84B169.2 (8)
C35—C36—C75—C7658.0 (5)C54B—C88B—C89B—C90B173.3 (6)
C35—C36—C69—C7053.9 (9)C81B—O3B—C46B—C45B5.1 (12)
C35—C36—C69B—C70B60.7 (10)C81B—O3B—C46B—C47B174.8 (9)
C36—C22—C23—C24177.5 (4)C82B—C54B—C88B—C89B174.8 (6)
C36—C75—C76—C77B178.7 (6)C82B—C83B—C84B—C85B172.4 (10)
C36—C75—C76—C77177.1 (5)C83B—C84B—C85B—C86B175.2 (10)
C36—C69—C70—C71176.9 (8)C84B—C85B—C86B—C87B98.5 (12)
C36—C69B—C70B—C71B165.7 (8)C88B—C54B—C82B—C83B170.1 (8)
C68—O2—C28—C2710.9 (6)C88B—C89B—C90B—C91B178.8 (6)
C68—O2—C28—C29169.8 (3)C89B—C90B—C91B—C92B177.5 (8)
C75—C36—C69—C70174.6 (7)C90B—C91B—C92B—C93B148.6 (7)
C75—C36—C69B—C70B175.3 (8)O3—C46—C47—N3178.5 (11)
C75—C76—C77B—C78B179.0 (6)N3—C43—C44—C450.9 (11)
C75—C76—C77—C7848.0 (11)C37—C38—C39—C401.7 (11)
C76—C77B—C78B—C79B162.1 (7)C37—C38—C39—C48178.8 (8)
C76—C77—C78—C79169.4 (8)C37—C42—C43—N32.8 (11)
O1—C10—C11—N1170.5 (6)C37—C42—C43—C44174.1 (7)
C1—C2—C3—C42.1 (13)C38—C37—C42—C413.2 (11)
C1—C2—C3—C12177.5 (8)C38—C37—C42—C43174.4 (7)
C2—C1—C6—C7173.3 (7)C38—C39—C40—C413.0 (11)
C2—C1—C6—C53.9 (13)C38—C39—C40—C54177.7 (7)
C2—C3—C4—C50.4 (13)C38—C39—C48—C490.4 (14)
C2—C3—C4—C18179.1 (7)C38—C39—C48—C53179.3 (8)
C2—C3—C12—C130.9 (16)C39—C40—C41—C421.1 (11)
C2—C3—C12—C17177.8 (8)C39—C40—C54—C532.7 (8)
C3—C4—C5—C60.4 (12)C39—C40—C54—C82122.3 (7)
C3—C4—C18—C170.8 (9)C39—C40—C54—C88113.4 (8)
C3—C4—C18—C56118.5 (8)C39—C48—C49—C50179.0 (8)
C3—C4—C18—C62119.2 (7)C39—C48—C53—C52179.6 (7)
C3—C12—C13—C14179.5 (8)C39—C48—C53—C541.5 (9)
C3—C12—C17—C16178.2 (7)C40—C39—C48—C49179.2 (8)
C3—C12—C17—C182.4 (10)C40—C39—C48—C530.3 (9)
C4—C3—C12—C13179.5 (9)C40—C41—C42—C372.0 (11)
C4—C3—C12—C171.8 (10)C40—C41—C42—C43175.5 (7)
C4—C5—C6—C7171.9 (6)C40—C54—C82—C8362.8 (9)
C4—C5—C6—C12.3 (12)C40—C54—C88—C8961.0 (10)
C4—C18—C56—C5763.4 (8)C41—C40—C54—C53176.7 (8)
C4—C18—C62—C6356.0 (9)C41—C40—C54—C8257.0 (11)
C5—C4—C18—C17177.8 (8)C41—C40—C54—C8867.2 (11)
C5—C4—C18—C5662.9 (11)C41—C42—C43—N3179.6 (8)
C5—C4—C18—C6259.4 (11)C41—C42—C43—C443.5 (12)
C6—C7—C8—C9168.9 (5)C42—C37—C38—C391.3 (11)
C6—C1—C2—C33.8 (13)C42—C43—C44—C45176.0 (7)
C12—C3—C4—C5179.3 (7)C43—N3—C47—C461 (2)
C12—C3—C4—C180.6 (10)C43—C44—C45—C460.3 (11)
C12—C13—C14—C152.8 (13)C44—C45—C46—O3179.0 (8)
C12—C17—C18—C42.0 (9)C44—C45—C46—C471.8 (13)
C12—C17—C18—C56116.1 (8)C45—C46—C47—N32.1 (19)
C12—C17—C18—C62119.4 (7)C47—N3—C43—C42176.6 (11)
C13—C12—C17—C160.7 (13)C47—N3—C43—C440.6 (15)
C13—C12—C17—C18178.7 (7)C48—C39—C40—C41177.4 (7)
C13—C14—C15—C163.2 (13)C48—C39—C40—C542.0 (9)
C14—C15—C16—C171.6 (13)C48—C49—C50—C511.1 (12)
C15—C16—C17—C120.3 (12)C48—C53—C54—C402.5 (9)
C15—C16—C17—C18178.9 (8)C48—C53—C54—C82121.1 (7)
C16—C17—C18—C4178.7 (8)C48—C53—C54—C88114.9 (7)
C16—C17—C18—C5663.3 (11)C49—C48—C53—C520.6 (12)
C16—C17—C18—C6261.3 (11)C49—C48—C53—C54177.5 (7)
C17—C12—C13—C140.9 (13)C49—C50—C51—C522.2 (13)
C17—C18—C56—C5748.0 (9)C50—C51—C52—C532.5 (14)
C17—C18—C62—C6354.9 (9)C51—C52—C53—C481.7 (13)
C18—C4—C5—C6178.9 (8)C51—C52—C53—C54176.1 (8)
C18—C56—C57—C58169.7 (6)C52—C53—C54—C40179.6 (8)
C18—C62—C63—C64174.2 (6)C52—C53—C54—C8261.0 (11)
C56—C18—C62—C63179.0 (7)C52—C53—C54—C8863.0 (11)
C56—C57—C58—C59175.2 (7)C53—C48—C49—C500.3 (12)
C57—C58—C59—C6064.6 (10)C53—C54—C82—C8349.3 (9)
C58—C59—C60—C6189.6 (9)C53—C54—C88—C8949.3 (9)
C62—C18—C56—C57173.8 (6)C54—C40—C41—C42179.6 (7)
C62—C63—C64—C6564.3 (11)C54—C82—C83—C84163.0 (7)
C63—C64—C65—C6663.7 (12)C54—C88—C89—C90124.3 (9)
C64—C65—C66—C67171.8 (8)C77—C78—C79—C80178.7 (8)
C69—C36—C75—C76174.7 (5)C81—O3—C46—C451.0 (13)
C69—C70—C71—C72172.5 (10)C81—O3—C46—C47179.7 (10)
C70—C71—C72—C73174.8 (10)C82—C54—C88—C89174.5 (7)
C71—C72—C73—C74170.1 (11)C82—C83—C84—C85178.9 (8)
O1B—C10—C11—N1169.6 (5)C83—C84—C85—C86166.6 (9)
C1B—C2B—C3B—C4B2.0 (13)C84—C85—C86—C87174.7 (9)
C1B—C2B—C3B—C12B178.3 (9)C88—C54—C82—C83172.6 (7)
C2B—C1B—C6B—C7170.5 (7)C88—C89—C90—C91149.7 (10)
C2B—C1B—C6B—C5B0.5 (13)C89—C90—C91—C92146.9 (10)
C2B—C3B—C4B—C5B2.4 (13)C90—C91—C92—C93131.9 (12)
C2B—C3B—C4B—C18B177.8 (7)C1S—C2S—C3S—C4S169.3 (10)
C2B—C3B—C12B—C13B1.8 (16)C1S—C2S'—C3S'—C4S'169.0 (13)
C2B—C3B—C12B—C17B177.1 (9)C2S—C3S—C4S—C5S143.5 (11)
C3B—C4B—C5B—C6B1.3 (12)C2S'—C3S'—C4S'—C5S'84.0 (17)
Di-µ2-chlorido-bis{bis[2-(5-fluoropyridin-2-yl)-9,9-dihexyl-9H-fluoren-3-yl]iridium} pentane 0.3-solvate (II) top
Crystal data top
[Ir2(C30H35FN)4Cl2]·0.3C5H12Z = 2
Mr = 2191.30F(000) = 2249
Triclinic, P1Dx = 1.377 Mg m3
a = 12.2744 (7) ÅMo Kα radiation, λ = 0.71073 Å
b = 17.6132 (10) ÅCell parameters from 5349 reflections
c = 25.3966 (15) Åθ = 2.3–25.3°
α = 105.119 (2)°µ = 2.62 mm1
β = 93.787 (2)°T = 120 K
γ = 90.779 (2)°Block, orange
V = 5286.2 (5) Å30.14 × 0.1 × 0.04 mm
Data collection top
Bruker SMART CCD 6000
diffractometer
18623 independent reflections
Radiation source: sealed X-ray tube12096 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.065
Detector resolution: 5.6 pixels mm-1θmax = 25.0°, θmin = 1.2°
ω scansh = 1414
Absorption correction: integration
(SADABS; Krause et al., 2015)
k = 2020
Tmin = 0.735, Tmax = 0.927l = 3030
48264 measured reflections
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.041Hydrogen site location: mixed
wR(F2) = 0.103H-atom parameters constrained
S = 0.95 w = 1/[σ2(Fo2) + (0.0472P)2]
where P = (Fo2 + 2Fc2)/3
18623 reflections(Δ/σ)max = 0.002
1342 parametersΔρmax = 1.39 e Å3
2905 restraintsΔρmin = 0.76 e Å3
Special details top

Experimental. The data collection nominally covered full sphere of reciprocal space, by a combination of 4 runs of 600 and 1 run of 50 narrow-frame ω-scans (scan width 0.3° ω, 40s exposure), every run at a different φ and/or 2θ angle. Crystal to detector distance 4.84 cm.

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.

Refinement. Intense disorder of n-hexyl chains, overlapping with the pentane molecule of crystallisation which has the occupancy of 0.3.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
Ir10.64404 (2)0.36376 (2)0.19910 (2)0.03102 (8)
Ir20.54578 (2)0.24992 (2)0.29310 (2)0.03270 (8)
Cl10.66078 (13)0.36958 (9)0.29922 (6)0.0346 (4)
Cl20.54538 (13)0.23529 (9)0.19162 (6)0.0365 (4)
F10.2878 (3)0.4982 (2)0.31979 (15)0.0502 (10)
F20.8500 (4)0.0463 (3)0.21338 (17)0.0788 (15)
F30.2160 (3)0.4031 (2)0.16942 (16)0.0569 (11)
F40.9910 (4)0.2071 (3)0.24544 (18)0.0780 (15)
N10.4023 (4)0.3079 (3)0.29679 (19)0.0318 (12)
N20.6790 (4)0.1836 (3)0.2967 (2)0.0368 (13)
N30.5051 (4)0.4258 (3)0.20334 (18)0.0293 (11)
N40.7826 (4)0.3022 (3)0.1836 (2)0.0381 (13)
C10.4431 (5)0.1584 (4)0.2827 (3)0.0372 (15)
C20.4671 (5)0.0790 (4)0.2742 (2)0.0361 (14)
H20.5410590.0639190.2756660.043*
C30.3836 (5)0.0219 (4)0.2637 (2)0.0344 (14)
C40.2739 (5)0.0420 (4)0.2615 (3)0.0373 (14)
C50.2476 (5)0.1200 (4)0.2713 (3)0.0414 (16)
H50.1733410.1343990.2706680.050*
C60.3312 (5)0.1777 (4)0.2822 (3)0.0396 (15)
C70.3116 (5)0.2606 (4)0.2912 (3)0.0396 (15)
C80.2095 (6)0.2952 (4)0.2956 (3)0.0517 (19)
H80.1457140.2625950.2921660.062*
C90.1989 (6)0.3752 (4)0.3049 (3)0.0533 (19)
H90.1295450.3986110.3071470.064*
C100.2929 (6)0.4186 (4)0.3106 (3)0.0413 (15)
C110.3940 (5)0.3859 (4)0.3079 (2)0.0345 (14)
H110.4580010.4188230.3140230.041*
C120.3874 (5)0.0641 (4)0.2533 (2)0.0374 (14)
C130.4752 (5)0.1121 (4)0.2537 (2)0.0392 (15)
H130.5479190.0909530.2593680.047*
C140.4542 (6)0.1921 (4)0.2454 (3)0.0469 (17)
H140.5132750.2261190.2463590.056*
C150.3487 (6)0.2227 (4)0.2359 (3)0.0477 (17)
H150.3359520.2775790.2304070.057*
C160.2621 (6)0.1752 (4)0.2341 (3)0.0486 (18)
H160.1896300.1967690.2263860.058*
C170.2820 (6)0.0953 (4)0.2437 (3)0.0392 (15)
C190.5649 (5)0.2663 (4)0.3739 (2)0.0361 (15)
C200.5102 (5)0.3175 (4)0.4140 (2)0.0386 (15)
H200.4521500.3468600.4034750.046*
C210.5386 (6)0.3266 (4)0.4686 (3)0.0422 (16)
C220.6223 (6)0.2841 (4)0.4854 (3)0.0506 (18)
C230.6810 (6)0.2344 (4)0.4468 (3)0.054 (2)
H230.7395100.2058970.4578420.065*
C240.6537 (6)0.2267 (4)0.3920 (3)0.0466 (18)
C250.7125 (6)0.1782 (4)0.3477 (3)0.0504 (19)
C260.7959 (7)0.1282 (5)0.3542 (3)0.079 (3)
H260.8207720.1252450.3897750.095*
C270.8427 (7)0.0828 (6)0.3091 (3)0.081 (3)
H270.8986350.0475010.3131460.097*
C280.8065 (6)0.0897 (5)0.2580 (3)0.061 (2)
C290.7246 (5)0.1386 (4)0.2518 (3)0.0452 (17)
H290.6991350.1415540.2163030.054*
C300.4935 (6)0.3753 (4)0.5176 (3)0.0455 (16)
C310.4090 (6)0.4299 (4)0.5229 (3)0.0469 (17)
H310.3735800.4421060.4918300.056*
C320.3800 (6)0.4650 (4)0.5753 (3)0.0509 (18)
H320.3247730.5030000.5803770.061*
C330.4295 (6)0.4461 (4)0.6200 (3)0.0523 (18)
H330.4045210.4686940.6551710.063*
C340.5137 (6)0.3955 (4)0.6152 (3)0.0532 (19)
H340.5488340.3847430.6468420.064*
C350.5477 (6)0.3597 (4)0.5634 (3)0.0516 (18)
C360.6384 (7)0.3026 (4)0.5477 (3)0.0606 (19)
C370.7103 (5)0.4728 (4)0.2191 (2)0.0333 (14)
C380.8207 (5)0.4959 (4)0.2298 (2)0.0333 (14)
H380.8751490.4575450.2215960.040*
C390.8513 (5)0.5744 (4)0.2522 (2)0.0321 (13)
C400.7728 (5)0.6323 (4)0.2649 (2)0.0356 (14)
C410.6632 (5)0.6111 (4)0.2538 (2)0.0353 (14)
H410.6093090.6497740.2623330.042*
C420.6322 (5)0.5325 (4)0.2301 (2)0.0323 (13)
C430.5184 (5)0.5046 (4)0.2168 (2)0.0326 (14)
C440.4306 (5)0.5511 (4)0.2123 (3)0.0402 (16)
H440.4413430.6066250.2208490.048*
C450.3274 (5)0.5182 (4)0.1955 (3)0.0457 (17)
H450.2664920.5496950.1920060.055*
C460.3170 (5)0.4387 (4)0.1842 (3)0.0425 (15)
C470.4038 (5)0.3922 (4)0.1874 (2)0.0388 (15)
H470.3936140.3366600.1784520.047*
C480.9588 (5)0.6130 (4)0.2682 (2)0.0326 (13)
C491.0619 (5)0.5829 (4)0.2650 (3)0.0369 (15)
H491.0717290.5283670.2498950.044*
C501.1525 (5)0.6350 (4)0.2846 (3)0.0404 (15)
H501.2243060.6155860.2824690.049*
C511.1375 (5)0.7138 (4)0.3069 (3)0.0410 (15)
H511.1992870.7480380.3205140.049*
C521.0339 (5)0.7441 (4)0.3097 (3)0.0407 (15)
H521.0244650.7988210.3245770.049*
C530.9449 (5)0.6939 (4)0.2907 (2)0.0362 (14)
C540.8250 (5)0.7124 (4)0.2907 (3)0.0436 (15)
C550.6405 (5)0.3491 (4)0.1176 (2)0.0361 (15)
C560.5656 (5)0.3785 (4)0.0855 (2)0.0379 (15)
H560.5123150.4139850.1018790.045*
C570.5692 (5)0.3556 (4)0.0291 (2)0.0402 (16)
C580.6478 (6)0.3044 (4)0.0041 (3)0.0525 (19)
C590.7243 (6)0.2768 (4)0.0354 (3)0.055 (2)
H590.7788540.2427640.0187640.066*
C600.7212 (5)0.2993 (4)0.0923 (3)0.0443 (17)
C610.8003 (6)0.2740 (4)0.1290 (3)0.0457 (17)
C620.8878 (7)0.2270 (5)0.1139 (3)0.071 (3)
H620.9016310.2095500.0763660.085*
C630.9553 (7)0.2049 (5)0.1521 (3)0.073 (3)
H631.0153830.1721930.1418430.088*
C640.9326 (6)0.2316 (5)0.2055 (3)0.059 (2)
C650.8486 (5)0.2816 (4)0.2216 (3)0.0467 (17)
H650.8374420.3013090.2593160.056*
C660.4987 (5)0.3764 (4)0.0136 (2)0.0394 (15)
C670.4109 (5)0.4254 (4)0.0093 (3)0.0417 (16)
H670.3871710.4516170.0254960.050*
C680.3576 (6)0.4355 (4)0.0573 (3)0.0474 (17)
H680.2977800.4694780.0555890.057*
C690.3930 (6)0.3954 (4)0.1076 (3)0.0492 (18)
H690.3561250.4024470.1399370.059*
C700.4781 (6)0.3465 (4)0.1121 (3)0.0498 (18)
H700.4997150.3190410.1470620.060*
C710.5330 (6)0.3373 (4)0.0649 (3)0.0451 (16)
C720.6298 (6)0.2863 (4)0.0584 (3)0.0574 (18)
C820.0930 (10)0.0673 (7)0.4255 (4)0.116 (4)
H82C0.0277500.0866750.4396770.139*0.67
H82D0.1416520.1118890.4131860.139*0.67
H82A0.0202500.0511120.4140480.139*0.33
H82B0.1075660.1196470.4014570.139*0.33
C850.7518 (7)0.3415 (5)0.5686 (3)0.072 (2)
H85A0.7574720.3521840.6089960.087*
H85B0.8072780.3024610.5547530.087*
C860.7833 (6)0.4178 (5)0.5545 (3)0.065 (2)
H86A0.7786540.4087440.5142090.079*
H86B0.7309410.4587950.5694340.079*
C870.8986 (6)0.4468 (5)0.5775 (3)0.076 (2)
H87A0.9049950.4493000.6169780.091*
H87B0.9509030.4079590.5593710.091*
C880.9306 (6)0.5260 (6)0.5706 (3)0.080 (3)
H88A0.8770390.5649180.5873370.096*
H88B0.9285730.5232960.5310890.096*
C891.0455 (7)0.5534 (6)0.5971 (4)0.094 (3)
H89A1.0486960.5518100.6358320.113*
H89B1.0992150.5161930.5784130.113*
C901.0773 (8)0.6353 (7)0.5946 (4)0.107 (4)
H90A1.0714290.6380030.5564110.161*
H90B1.1527320.6480950.6098690.161*
H90C1.0283790.6731650.6157500.161*
C910.6265 (8)0.2301 (5)0.5705 (3)0.082 (3)
H91A0.6868970.1944760.5582930.098*
H91B0.6347040.2477670.6109000.098*
C920.5211 (8)0.1849 (5)0.5537 (4)0.088 (3)
H92A0.5225960.1576120.5143820.105*0.5
H92B0.4628210.2238040.5566540.105*0.5
H92C0.5086640.1667340.5133900.105*0.5
H92D0.4586860.2163060.5688490.105*0.5
C970.7927 (6)0.7465 (4)0.3500 (3)0.062 (2)
H97A0.8252500.8003490.3636920.075*
H97B0.7123280.7510050.3489910.075*
C980.8263 (6)0.7003 (5)0.3903 (3)0.068 (2)
H98A0.9069020.6981040.3935340.081*
H98B0.7961980.6457300.3766320.081*
C990.7857 (8)0.7372 (7)0.4468 (3)0.111 (4)
H99A0.8043300.7942320.4572150.133*
H99B0.7051120.7309120.4445280.133*
C1000.8326 (9)0.7022 (8)0.4909 (3)0.126 (5)
H10C0.9072270.6848790.4820900.151*0.25
H10D0.7879350.6547010.4903500.151*0.25
H10A0.9118140.7158050.4962340.151*0.75
H10B0.8252660.6442210.4768010.151*0.75
C1030.7993 (6)0.7717 (4)0.2570 (3)0.067 (2)
H10E0.7194590.7790000.2553190.080*
H10F0.8348420.8229670.2766030.080*
C1040.8352 (8)0.7492 (5)0.1991 (3)0.081 (3)
H10G0.7954890.6992810.1799940.097*
H10H0.9134090.7366910.2019940.097*
C1090.6047 (7)0.1989 (4)0.0844 (3)0.069 (2)
H10I0.5978210.1900470.1246040.082*
H10J0.6678590.1689970.0753970.082*
C1100.5023 (8)0.1651 (4)0.0672 (3)0.078 (3)
H11A0.4396830.1954560.0761710.094*0.6
H11B0.5095560.1746100.0269700.094*0.6
H11C0.4354610.1836720.0833100.094*0.4
H11D0.5005490.1790570.0269430.094*0.4
C1150.7326 (6)0.3095 (5)0.0835 (3)0.068 (2)
H11E0.7941810.2789720.0736240.081*
H11F0.7194490.2928120.1238380.081*
C1160.7680 (6)0.3947 (5)0.0675 (3)0.072 (2)
H11G0.7753170.4159740.0272450.086*0.6
H11H0.7161730.4267110.0834290.086*0.6
H11I0.7764720.4106020.0270280.086*0.4
H11J0.7053690.4237260.0781530.086*0.4
C180.1972 (7)0.0316 (5)0.2410 (4)0.032 (2)0.67
C730.1407 (9)0.0413 (7)0.1833 (4)0.046 (3)0.67
H73A0.1105000.0958730.1696470.055*0.67
H73B0.0784720.0056030.1864090.055*0.67
C740.2141 (10)0.0245 (7)0.1410 (4)0.063 (3)0.67
H74A0.1961980.0629570.1052680.075*0.67
H74B0.2914190.0307170.1524890.075*0.67
C75A0.1979 (11)0.0630 (8)0.1348 (6)0.078 (4)0.67
H75A0.1928940.0985280.1718070.093*0.67
H75B0.1268960.0637520.1140930.093*0.67
C760.2902 (13)0.0991 (8)0.1053 (6)0.091 (4)0.67
H76A0.3612820.1022790.1267240.109*0.67
H76B0.2977490.0640050.0684210.109*0.67
C770.2610 (13)0.1803 (8)0.1004 (6)0.093 (5)0.67
H77A0.2609040.2163870.1375660.112*0.67
H77B0.1861350.1778000.0828380.112*0.67
C780.3393 (13)0.2139 (10)0.0675 (6)0.099 (6)0.67
H78A0.3162680.2663390.0657250.148*0.67
H78B0.4133150.2178260.0851100.148*0.67
H78C0.3384980.1792150.0303470.148*0.67
C790.1089 (7)0.0342 (6)0.2806 (3)0.031 (2)0.67
H79A0.0612460.0815630.2647530.037*0.67
H79B0.0632060.0123010.2832910.037*0.67
C800.1507 (8)0.0358 (7)0.3389 (4)0.044 (3)0.67
H80A0.1897020.0851120.3370860.052*0.67
H80B0.2036170.0087580.3539730.052*0.67
C810.0589 (9)0.0303 (8)0.3774 (4)0.070 (4)0.67
H81A0.0075250.0582400.3567890.084*0.67
H81B0.0415110.0255940.3923990.084*0.67
C830.1498 (15)0.0046 (9)0.4675 (6)0.112 (6)0.67
H83A0.1049710.0423560.4792260.134*0.67
H83B0.2212650.0106990.4567610.134*0.67
C840.1615 (19)0.0535 (17)0.5115 (9)0.230 (13)0.67
H84A0.1995470.0210650.5451260.345*0.67
H84B0.0887340.0693020.5193590.345*0.67
H84C0.2033360.1004980.4972210.345*0.67
C930.4825 (12)0.1203 (8)0.5840 (6)0.084 (4)*0.67
H93A0.4739680.1473610.6228450.101*0.67
H93B0.4096580.0985780.5674130.101*0.67
C940.5575 (13)0.0529 (9)0.5820 (8)0.120 (5)*0.67
H94A0.6190800.0697830.6100310.144*0.67
H94B0.5878160.0370920.5457000.144*0.67
C950.4949 (12)0.0186 (8)0.5925 (7)0.096 (4)*0.67
H95A0.4680810.0050520.6295820.115*0.67
H95B0.4318700.0357070.5652900.115*0.67
C960.5779 (12)0.0827 (9)0.5867 (7)0.110 (5)*0.67
H96A0.6144930.0876800.5528770.164*0.67
H96B0.5407160.1328090.5854950.164*0.67
H96C0.6321810.0691310.6180380.164*0.67
C1010.7860 (13)0.7246 (9)0.5482 (5)0.115 (5)0.75
H10K0.7056610.7283500.5442910.139*0.75
H10L0.8033160.6838140.5676650.139*0.75
C1020.8367 (15)0.8019 (8)0.5797 (5)0.139 (7)0.75
H10M0.8082710.8171390.6160310.208*0.75
H10N0.9161300.7975710.5835330.208*0.75
H10O0.8188140.8419510.5602400.208*0.75
C1050.794 (3)0.8133 (17)0.1725 (10)0.111 (7)0.67
H10P0.7134500.8163600.1738650.134*0.67
H10Q0.8269540.8649420.1929490.134*0.67
C1060.8227 (18)0.7950 (13)0.1140 (8)0.143 (7)*0.67
H10R0.7507200.7881760.0930220.171*0.67
H10S0.8536200.8456630.1107200.171*0.67
C1070.890 (2)0.7356 (15)0.0790 (10)0.230 (12)*0.67
H10T0.8674670.6835410.0833160.276*0.67
H10U0.9667180.7459440.0944360.276*0.67
C1080.890 (2)0.7282 (15)0.0180 (9)0.203 (10)*0.67
H10V0.9388340.6863720.0015110.305*0.67
H10W0.8158530.7153520.0010400.305*0.67
H10X0.9157480.7781600.0122330.305*0.67
C1110.4737 (16)0.0780 (7)0.0919 (9)0.059 (5)0.6
H11K0.5302360.0481380.0769990.071*0.6
H11L0.4820600.0669490.1316670.071*0.6
C1120.3628 (13)0.0421 (8)0.0852 (7)0.071 (4)0.6
H11M0.3466410.0627150.0465040.086*0.6
H11N0.3072860.0629840.1073850.086*0.6
C1130.345 (2)0.0456 (9)0.0997 (7)0.081 (6)0.6
H11O0.3800210.0693430.1339560.098*0.6
H11P0.2657050.0584410.1064270.098*0.6
C1140.3912 (18)0.0812 (11)0.0551 (6)0.085 (5)0.6
H11Q0.3788590.1383910.0665550.128*0.6
H11R0.3547920.0593500.0214620.128*0.6
H11S0.4697770.0687850.0483690.128*0.6
C1170.8800 (12)0.3923 (9)0.0922 (9)0.064 (5)0.6
H11T0.9306920.3593710.0764740.077*0.6
H11U0.8717750.3704320.1324060.077*0.6
C1180.9217 (11)0.4759 (9)0.0777 (8)0.068 (5)0.6
H11V0.9287660.4969500.0374680.081*0.6
H11W0.8691320.5082080.0929010.081*0.6
C1191.0319 (12)0.4810 (9)0.1005 (7)0.081 (5)0.6
H11X1.0257560.4566710.1404400.097*0.6
H11Y1.0855430.4514150.0835210.097*0.6
C1201.0717 (17)0.5660 (10)0.0893 (8)0.088 (5)0.6
H12A1.0333680.5907370.1152410.132*0.6
H12B1.1504470.5679010.0934120.132*0.6
H12C1.0570540.5943650.0518920.132*0.6
C96B0.422 (3)0.0451 (19)0.5954 (18)0.160 (18)*0.33
H96D0.3853030.0772400.6155110.240*0.33
H96E0.4229740.0742910.5569220.240*0.33
H96F0.4973690.0324920.6111820.240*0.33
C2110.514 (3)0.0767 (8)0.0906 (19)0.080 (11)0.4
H21A0.5019780.0615280.1309260.096*0.4
H21B0.5879210.0602410.0803540.096*0.4
C2120.427 (2)0.0405 (12)0.0644 (10)0.074 (6)0.4
H21C0.4486400.0475940.0252210.089*0.4
H21D0.3575640.0682510.0670010.089*0.4
C2130.407 (2)0.0457 (13)0.0917 (14)0.091 (10)0.4
H21E0.4733200.0746430.0851550.109*0.4
H21F0.3938220.0535970.1316160.109*0.4
C2140.310 (2)0.0784 (18)0.0695 (13)0.098 (9)0.4
H21G0.2426740.0708430.0903580.147*0.4
H21H0.3055390.0507460.0308950.147*0.4
H21I0.3186380.1347040.0730200.147*0.4
C93B0.539 (2)0.1162 (14)0.5789 (13)0.084 (4)*0.33
H93C0.5609970.1346870.6185580.101*0.33
H93D0.5955740.0810730.5605670.101*0.33
C94B0.424 (2)0.0746 (19)0.5681 (14)0.120 (5)*0.33
H94C0.3730850.1167670.5648480.144*0.33
H94D0.4239570.0390760.5308100.144*0.33
C95B0.364 (2)0.0278 (17)0.5994 (12)0.096 (4)*0.33
H95C0.3623540.0578400.6381750.115*0.33
H95D0.2876370.0158610.5836800.115*0.33
C2010.839 (3)0.756 (2)0.5486 (10)0.115 (5)0.25
H20A0.8389470.7255190.5761220.139*0.25
H20B0.9056320.7906560.5557320.139*0.25
C2020.741 (3)0.803 (3)0.5503 (19)0.100 (14)*0.25
H20C0.7388160.8397510.5865830.150*0.25
H20D0.7419410.8326470.5225860.150*0.25
H20E0.6756900.7679340.5428430.150*0.25
C2170.871 (2)0.4282 (12)0.0873 (17)0.070 (8)0.4
H21J0.9349230.4056420.0717810.084*0.4
H21K0.8684070.4060150.1274530.084*0.4
C2180.8967 (16)0.5165 (12)0.0766 (12)0.067 (6)0.4
H21L0.9112110.5377710.0365620.080*0.4
H21M0.8293950.5408990.0871270.080*0.4
C2190.9906 (15)0.5457 (17)0.1038 (10)0.080 (6)0.4
H21N0.9729850.5324880.1438520.096*0.4
H21O0.9987200.6036490.0902890.096*0.4
C2201.096 (2)0.510 (2)0.0923 (12)0.092 (10)0.4
H22A1.1535030.5274650.1117530.138*0.4
H22B1.0877590.4521380.1045780.138*0.4
H22C1.1164320.5255380.0528620.138*0.4
C2050.831 (6)0.800 (4)0.159 (3)0.111 (7)0.33
H20F0.7573400.7895030.1391100.134*0.33
H20G0.8301000.8553510.1816080.134*0.33
C2060.909 (4)0.802 (3)0.1147 (18)0.143 (7)*0.33
H20H0.9815690.8015100.1337300.171*0.33
H20I0.8974870.7495000.0890050.171*0.33
C2070.929 (5)0.854 (3)0.078 (2)0.230 (12)*0.33
H20J0.8600360.8579610.0558800.276*0.33
H20K0.9518090.9073780.0997850.276*0.33
C2081.015 (4)0.821 (3)0.040 (2)0.203 (10)*0.33
H20L1.0270960.8547460.0163320.305*0.33
H20M1.0827020.8172220.0620860.305*0.33
H20N0.9911050.7679000.0182660.305*0.33
C75B0.062 (2)0.0416 (17)0.1128 (9)0.081 (8)*0.33
H75C0.0031890.0809440.1113640.098*0.33
H75D0.0308890.0109290.1250620.098*0.33
C78B0.065 (2)0.0100 (18)0.0212 (11)0.099 (10)*0.33
H78D0.0163860.0039360.0520370.148*0.33
H78E0.0927140.0418920.0004820.148*0.33
H78F0.1258290.0427040.0349720.148*0.33
C76B0.093 (2)0.051 (2)0.0573 (9)0.105 (11)*0.33
H76C0.1284180.1019060.0455810.126*0.33
H76D0.1482330.0091650.0580920.126*0.33
C77B0.0030 (18)0.0478 (15)0.0134 (9)0.065 (7)*0.33
H77C0.0249250.1011090.0069190.079*0.33
H77D0.0583880.0156270.0289070.079*0.33
C73B0.1165 (18)0.0344 (15)0.2154 (9)0.055 (6)*0.33
H73C0.0755110.0148310.2234750.066*0.33
H73D0.0643920.0773790.2162730.066*0.33
C74B0.149 (2)0.049 (2)0.1570 (9)0.068 (9)*0.33
H74C0.1766440.1030820.1460820.081*0.33
H74D0.2101550.0123780.1569110.081*0.33
C79B0.1465 (19)0.0258 (16)0.3146 (9)0.044 (7)*0.33
H79C0.0917170.0157380.3204140.053*0.33
H79D0.1068660.0767520.3099550.053*0.33
C80B0.224 (2)0.0111 (19)0.3657 (10)0.090 (9)*0.33
H80C0.2651580.0386850.3684470.108*0.33
H80D0.2776460.0534320.3589580.108*0.33
C81B0.183 (3)0.006 (2)0.4223 (12)0.109 (11)*0.33
H81C0.1549240.0476470.4363780.131*0.33
H81D0.2469820.0106870.4471070.131*0.33
C18B0.2000 (13)0.0277 (9)0.2614 (8)0.040 (7)*0.33
C83B0.097 (5)0.070 (3)0.4842 (9)0.220 (17)0.33
H83C0.1736210.0656690.4996170.264*0.33
H83D0.0567370.0258690.5058620.264*0.33
C84B0.046 (2)0.1468 (19)0.4873 (11)0.112 (11)0.33
H84D0.0483490.1489420.5255550.167*0.33
H84E0.0302220.1509260.4723250.167*0.33
H84F0.0863620.1906240.4660950.167*0.33
C1S0.1557 (19)0.3347 (15)0.0220 (10)0.055 (7)*0.3
H1SA0.1836610.3673680.0003380.083*0.3
H1SB0.1010260.2964240.0000720.083*0.3
H1SC0.1220490.3682670.0534130.083*0.3
C2S0.250 (2)0.2911 (17)0.0423 (12)0.080 (9)*0.3
H2SA0.2848800.2576750.0106660.096*0.3
H2SB0.3059460.3296650.0642610.096*0.3
C3S0.208 (3)0.240 (2)0.0769 (15)0.107 (12)*0.3
H3SA0.1421940.2084000.0589690.128*0.3
H3SB0.1916580.2721150.1137440.128*0.3
C4S0.308 (4)0.189 (3)0.079 (2)0.13 (2)*0.3
H4SA0.3132630.1460020.0455510.155*0.3
H4SB0.3781790.2202410.0885490.155*0.3
C5S0.268 (4)0.161 (3)0.1272 (16)0.112 (15)*0.3
H5SA0.3204850.1252980.1375080.167*0.3
H5SB0.2606110.2067060.1584210.167*0.3
H5SC0.1967820.1337100.1161430.167*0.3
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Ir10.02894 (15)0.03413 (16)0.02566 (14)0.00551 (12)0.00019 (11)0.00046 (11)
Ir20.03295 (15)0.03058 (15)0.03104 (15)0.00763 (12)0.00348 (12)0.00119 (12)
Cl10.0407 (9)0.0321 (9)0.0266 (8)0.0021 (7)0.0021 (7)0.0010 (7)
Cl20.0359 (9)0.0345 (9)0.0322 (8)0.0026 (7)0.0007 (7)0.0027 (7)
F10.063 (3)0.035 (2)0.051 (2)0.0159 (19)0.007 (2)0.0071 (18)
F20.080 (3)0.096 (4)0.052 (3)0.058 (3)0.013 (2)0.000 (2)
F30.032 (2)0.074 (3)0.060 (3)0.002 (2)0.0080 (19)0.012 (2)
F40.061 (3)0.093 (4)0.068 (3)0.040 (3)0.022 (2)0.004 (3)
N10.037 (3)0.028 (3)0.028 (3)0.010 (2)0.006 (2)0.002 (2)
N20.034 (3)0.040 (3)0.032 (3)0.013 (2)0.004 (2)0.003 (2)
N30.030 (3)0.036 (3)0.018 (2)0.007 (2)0.001 (2)0.001 (2)
N40.033 (3)0.040 (3)0.036 (3)0.005 (2)0.001 (2)0.002 (2)
C10.033 (3)0.045 (3)0.034 (3)0.012 (3)0.008 (3)0.010 (3)
C20.036 (3)0.040 (3)0.035 (3)0.009 (3)0.009 (3)0.014 (3)
C30.038 (3)0.037 (3)0.029 (3)0.011 (2)0.011 (3)0.008 (3)
C40.038 (3)0.038 (3)0.038 (4)0.009 (3)0.007 (3)0.012 (3)
C50.032 (3)0.038 (3)0.057 (4)0.011 (3)0.014 (3)0.014 (3)
C60.037 (3)0.038 (3)0.046 (4)0.012 (3)0.010 (3)0.012 (3)
C70.035 (3)0.035 (3)0.046 (4)0.008 (3)0.008 (3)0.005 (3)
C80.036 (4)0.042 (4)0.071 (5)0.010 (3)0.008 (4)0.003 (4)
C90.044 (4)0.046 (4)0.066 (5)0.016 (3)0.002 (4)0.006 (4)
C100.052 (4)0.032 (3)0.037 (4)0.013 (3)0.004 (3)0.004 (3)
C110.043 (3)0.029 (3)0.031 (3)0.007 (3)0.003 (3)0.005 (3)
C120.047 (3)0.036 (3)0.030 (3)0.006 (3)0.010 (3)0.009 (3)
C130.042 (4)0.038 (3)0.035 (4)0.009 (3)0.012 (3)0.003 (3)
C140.053 (4)0.040 (4)0.052 (4)0.023 (3)0.015 (4)0.015 (3)
C150.062 (4)0.031 (4)0.054 (4)0.009 (3)0.019 (4)0.016 (3)
C160.052 (4)0.037 (3)0.061 (5)0.006 (3)0.017 (4)0.017 (4)
C170.047 (3)0.035 (3)0.039 (4)0.007 (3)0.016 (3)0.013 (3)
C190.037 (4)0.037 (4)0.032 (3)0.012 (3)0.007 (3)0.003 (3)
C200.050 (4)0.031 (4)0.035 (3)0.010 (3)0.010 (3)0.007 (3)
C210.055 (4)0.039 (4)0.033 (3)0.009 (3)0.012 (3)0.008 (3)
C220.061 (5)0.059 (5)0.032 (3)0.021 (4)0.008 (3)0.010 (3)
C230.059 (5)0.064 (5)0.037 (3)0.024 (4)0.000 (3)0.009 (3)
C240.055 (4)0.051 (4)0.035 (3)0.026 (3)0.008 (3)0.012 (3)
C250.057 (5)0.057 (5)0.036 (3)0.029 (4)0.006 (3)0.008 (3)
C260.077 (6)0.109 (7)0.044 (4)0.059 (5)0.001 (4)0.006 (4)
C270.071 (6)0.115 (8)0.055 (4)0.064 (6)0.011 (4)0.016 (5)
C280.058 (5)0.078 (6)0.042 (4)0.037 (4)0.010 (4)0.002 (4)
C290.041 (4)0.052 (4)0.036 (3)0.015 (3)0.006 (3)0.003 (3)
C300.056 (4)0.042 (4)0.035 (3)0.005 (3)0.014 (3)0.002 (3)
C310.064 (5)0.037 (4)0.039 (3)0.006 (3)0.015 (3)0.007 (3)
C320.065 (5)0.037 (4)0.044 (4)0.004 (4)0.018 (3)0.004 (3)
C330.069 (5)0.044 (4)0.041 (4)0.000 (3)0.024 (4)0.001 (3)
C340.074 (5)0.048 (4)0.035 (3)0.001 (4)0.014 (4)0.003 (3)
C350.063 (5)0.053 (4)0.040 (3)0.011 (4)0.015 (3)0.009 (3)
C360.089 (5)0.065 (5)0.030 (3)0.031 (4)0.015 (4)0.013 (3)
C370.038 (3)0.035 (3)0.025 (3)0.006 (3)0.002 (3)0.003 (3)
C380.036 (3)0.038 (3)0.026 (3)0.011 (3)0.004 (3)0.007 (3)
C390.034 (3)0.037 (3)0.027 (3)0.001 (2)0.000 (3)0.011 (3)
C400.039 (3)0.037 (3)0.030 (3)0.005 (3)0.002 (3)0.008 (3)
C410.034 (3)0.037 (3)0.033 (3)0.008 (3)0.000 (3)0.006 (3)
C420.033 (3)0.037 (3)0.027 (3)0.004 (2)0.000 (3)0.010 (3)
C430.035 (3)0.038 (3)0.022 (3)0.007 (3)0.001 (3)0.002 (3)
C440.037 (3)0.043 (4)0.038 (4)0.012 (3)0.000 (3)0.007 (3)
C450.033 (3)0.058 (4)0.042 (4)0.016 (3)0.003 (3)0.008 (3)
C460.034 (3)0.061 (4)0.031 (3)0.005 (3)0.001 (3)0.010 (3)
C470.033 (3)0.049 (4)0.028 (3)0.007 (3)0.000 (3)0.000 (3)
C480.033 (3)0.038 (3)0.029 (3)0.003 (3)0.002 (3)0.013 (3)
C490.035 (3)0.037 (4)0.042 (4)0.003 (3)0.003 (3)0.016 (3)
C500.034 (3)0.048 (4)0.042 (4)0.001 (3)0.004 (3)0.014 (3)
C510.039 (3)0.047 (4)0.040 (4)0.006 (3)0.006 (3)0.020 (3)
C520.047 (4)0.035 (4)0.039 (4)0.003 (3)0.006 (3)0.008 (3)
C530.040 (3)0.039 (3)0.031 (3)0.005 (3)0.003 (3)0.012 (3)
C540.035 (3)0.039 (3)0.050 (4)0.004 (3)0.006 (3)0.002 (3)
C550.026 (3)0.039 (4)0.036 (3)0.006 (3)0.003 (3)0.003 (3)
C560.036 (4)0.046 (4)0.027 (3)0.008 (3)0.004 (3)0.001 (3)
C570.042 (4)0.046 (4)0.029 (3)0.005 (3)0.001 (3)0.003 (3)
C580.060 (5)0.065 (5)0.030 (3)0.021 (4)0.011 (3)0.005 (3)
C590.060 (5)0.070 (5)0.034 (3)0.026 (4)0.013 (3)0.007 (3)
C600.038 (4)0.055 (4)0.035 (3)0.018 (3)0.010 (3)0.003 (3)
C610.044 (4)0.053 (4)0.037 (3)0.019 (3)0.009 (3)0.005 (3)
C620.070 (5)0.091 (6)0.049 (4)0.049 (5)0.015 (4)0.010 (4)
C630.054 (5)0.095 (7)0.062 (4)0.044 (5)0.000 (4)0.002 (5)
C640.043 (4)0.072 (6)0.057 (4)0.018 (4)0.014 (4)0.010 (4)
C650.038 (4)0.048 (4)0.045 (4)0.006 (3)0.011 (3)0.001 (3)
C660.042 (4)0.046 (4)0.028 (3)0.002 (3)0.002 (3)0.006 (3)
C670.043 (4)0.050 (4)0.031 (3)0.001 (3)0.001 (3)0.008 (3)
C680.041 (4)0.060 (5)0.042 (3)0.005 (3)0.007 (3)0.018 (3)
C690.056 (4)0.059 (5)0.033 (3)0.009 (3)0.009 (3)0.015 (3)
C700.064 (5)0.055 (5)0.028 (3)0.003 (3)0.005 (3)0.005 (3)
C710.053 (4)0.048 (4)0.033 (3)0.000 (3)0.010 (3)0.006 (3)
C720.068 (5)0.071 (5)0.031 (3)0.017 (4)0.014 (3)0.006 (3)
C820.127 (10)0.159 (11)0.058 (6)0.002 (8)0.009 (6)0.019 (6)
C850.083 (5)0.098 (6)0.032 (4)0.035 (4)0.001 (4)0.010 (4)
C860.054 (4)0.096 (6)0.039 (4)0.024 (4)0.002 (4)0.004 (4)
C870.055 (5)0.126 (7)0.038 (4)0.035 (4)0.002 (4)0.006 (5)
C880.058 (5)0.127 (7)0.047 (5)0.020 (5)0.006 (4)0.006 (5)
C890.055 (5)0.149 (9)0.066 (6)0.029 (5)0.003 (5)0.005 (7)
C900.069 (7)0.170 (10)0.075 (7)0.001 (7)0.010 (6)0.015 (8)
C910.127 (8)0.066 (5)0.049 (5)0.024 (5)0.007 (5)0.010 (4)
C920.119 (8)0.069 (6)0.070 (6)0.017 (5)0.002 (6)0.008 (5)
C970.043 (4)0.056 (5)0.067 (4)0.005 (4)0.008 (4)0.021 (3)
C980.050 (5)0.090 (6)0.047 (4)0.006 (4)0.010 (4)0.012 (4)
C990.080 (7)0.162 (11)0.061 (5)0.017 (7)0.025 (5)0.028 (6)
C1000.089 (8)0.222 (13)0.043 (5)0.032 (8)0.018 (5)0.011 (6)
C1030.055 (5)0.034 (4)0.106 (5)0.002 (4)0.031 (5)0.019 (4)
C1040.107 (7)0.053 (5)0.085 (5)0.029 (5)0.045 (5)0.037 (5)
C1090.103 (6)0.067 (4)0.032 (4)0.024 (4)0.015 (4)0.003 (4)
C1100.127 (8)0.052 (4)0.056 (5)0.012 (5)0.026 (5)0.010 (4)
C1150.063 (5)0.105 (6)0.030 (4)0.013 (4)0.013 (4)0.007 (4)
C1160.053 (5)0.118 (6)0.039 (4)0.005 (5)0.014 (4)0.009 (5)
C180.043 (5)0.036 (5)0.020 (5)0.003 (3)0.006 (4)0.010 (4)
C730.066 (7)0.048 (7)0.024 (5)0.005 (5)0.004 (5)0.014 (5)
C740.072 (8)0.082 (8)0.039 (6)0.032 (7)0.012 (6)0.023 (6)
C75A0.082 (9)0.084 (8)0.074 (9)0.017 (7)0.011 (7)0.030 (7)
C760.107 (11)0.102 (10)0.066 (9)0.011 (9)0.016 (9)0.024 (9)
C770.129 (14)0.084 (9)0.063 (10)0.060 (9)0.021 (9)0.024 (8)
C780.126 (14)0.108 (12)0.041 (8)0.063 (12)0.010 (8)0.016 (7)
C790.030 (5)0.038 (5)0.025 (4)0.005 (4)0.002 (4)0.009 (4)
C800.044 (6)0.067 (8)0.018 (5)0.027 (6)0.007 (4)0.007 (5)
C810.074 (8)0.096 (10)0.042 (6)0.022 (7)0.034 (6)0.014 (6)
C830.147 (16)0.106 (12)0.092 (10)0.004 (11)0.000 (10)0.044 (8)
C840.21 (3)0.43 (3)0.131 (14)0.20 (2)0.069 (14)0.19 (2)
C1010.099 (12)0.157 (13)0.073 (6)0.028 (10)0.045 (7)0.009 (7)
C1020.215 (19)0.111 (12)0.055 (8)0.042 (11)0.008 (11)0.039 (8)
C1050.15 (3)0.079 (13)0.116 (16)0.001 (11)0.030 (11)0.055 (14)
C1110.090 (13)0.054 (6)0.033 (8)0.030 (6)0.013 (10)0.007 (7)
C1120.097 (11)0.048 (7)0.059 (10)0.013 (8)0.006 (9)0.005 (7)
C1130.119 (16)0.048 (7)0.064 (10)0.020 (9)0.015 (13)0.006 (8)
C1140.119 (15)0.070 (11)0.066 (10)0.003 (12)0.002 (11)0.019 (9)
C1170.056 (8)0.098 (12)0.044 (10)0.008 (8)0.006 (7)0.025 (11)
C1180.039 (8)0.109 (12)0.070 (11)0.000 (8)0.006 (7)0.053 (12)
C1190.035 (7)0.150 (14)0.071 (11)0.017 (10)0.013 (8)0.056 (11)
C1200.053 (11)0.144 (14)0.074 (12)0.018 (11)0.006 (10)0.043 (13)
C2110.10 (2)0.058 (8)0.08 (2)0.018 (11)0.010 (18)0.013 (12)
C2120.084 (17)0.049 (9)0.081 (17)0.004 (11)0.018 (13)0.008 (11)
C2130.12 (2)0.049 (11)0.09 (2)0.000 (14)0.003 (19)0.006 (13)
C2140.12 (2)0.075 (18)0.10 (2)0.025 (17)0.025 (18)0.037 (17)
C2010.099 (12)0.157 (13)0.073 (6)0.028 (10)0.045 (7)0.009 (7)
C2170.033 (11)0.094 (15)0.08 (2)0.020 (12)0.028 (13)0.013 (18)
C2180.030 (10)0.102 (15)0.073 (15)0.008 (10)0.003 (10)0.032 (15)
C2190.050 (12)0.116 (19)0.070 (15)0.003 (12)0.010 (11)0.017 (14)
C2200.043 (13)0.16 (3)0.065 (16)0.010 (17)0.004 (12)0.01 (2)
C2050.15 (3)0.079 (13)0.116 (16)0.001 (11)0.030 (11)0.055 (14)
C83B0.25 (4)0.33 (3)0.164 (19)0.05 (3)0.08 (2)0.20 (3)
C84B0.10 (2)0.20 (3)0.056 (17)0.10 (2)0.037 (16)0.062 (19)
Geometric parameters (Å, º) top
Ir1—Cl12.5123 (15)C116—H11G0.9900
Ir1—Cl22.5088 (16)C116—H11H0.9900
Ir1—N32.031 (5)C116—H11I0.9900
Ir1—N42.034 (5)C116—H11J0.9900
Ir1—C372.001 (6)C116—C1171.545 (11)
Ir1—C552.015 (6)C116—C2171.555 (13)
Ir2—Cl12.4854 (16)C18—C731.546 (10)
Ir2—Cl22.5218 (15)C18—C791.536 (9)
Ir2—N12.043 (5)C18—C73B1.14 (2)
Ir2—N22.034 (5)C18—C79B1.99 (2)
Ir2—C11.983 (7)C18—C18B0.504 (19)
Ir2—C191.994 (6)C73—H73A0.9900
F1—C101.364 (7)C73—H73B0.9900
F2—C281.339 (7)C73—C741.529 (11)
F3—C461.365 (7)C73—C75B1.97 (2)
F4—C641.368 (8)C73—C73B0.86 (2)
N1—C71.358 (8)C73—C74B0.66 (2)
N1—C111.335 (7)C73—C18B2.02 (2)
N2—C251.359 (8)C74—H74A0.9900
N2—C291.366 (7)C74—H74B0.9900
N3—C431.345 (7)C74—C75A1.604 (16)
N3—C471.360 (7)C74—C75B1.94 (3)
N4—C611.377 (8)C74—C74B1.06 (3)
N4—C651.345 (8)C75A—H75A0.9900
C1—C21.398 (8)C75A—H75B0.9900
C1—C61.419 (8)C75A—C761.609 (18)
C2—H20.9500C76—H76A0.9900
C2—C31.389 (8)C76—H76B0.9900
C3—C41.399 (8)C76—C771.513 (12)
C3—C121.470 (8)C77—H77A0.9900
C4—C51.377 (8)C77—H77B0.9900
C4—C181.545 (10)C77—C781.525 (13)
C4—C18B1.516 (16)C78—H78A0.9800
C5—H50.9500C78—H78B0.9800
C5—C61.396 (9)C78—H78C0.9800
C6—C71.445 (9)C79—H79A0.9900
C7—C81.400 (9)C79—H79B0.9900
C8—H80.9500C79—C801.540 (9)
C8—C91.375 (9)C79—C73B1.66 (2)
C9—H90.9500C79—C79B0.93 (2)
C9—C101.354 (9)C79—C18B1.265 (17)
C10—C111.373 (9)C80—H80A0.9900
C11—H110.9500C80—H80B0.9900
C12—C131.379 (8)C80—C811.528 (10)
C12—C171.380 (9)C80—C79B0.68 (2)
C13—H130.9500C80—C80B1.10 (3)
C13—C141.387 (9)C81—H81A0.9900
C14—H140.9500C81—H81B0.9900
C14—C151.378 (10)C81—C79B2.00 (2)
C15—H150.9500C81—C81B1.82 (4)
C15—C161.368 (9)C83—H83A0.9900
C16—H160.9500C83—H83B0.9900
C16—C171.380 (9)C83—C841.579 (12)
C17—C181.551 (10)C83—C81B1.24 (3)
C17—C18B1.563 (16)C83—C83B1.49 (4)
C19—C201.388 (8)C84—H84A0.9800
C19—C241.417 (9)C84—H84B0.9800
C20—H200.9500C84—H84C0.9800
C20—C211.375 (9)C84—C83B1.01 (5)
C21—C221.388 (9)C93—H93A0.9900
C21—C301.461 (8)C93—H93B0.9900
C22—C231.383 (9)C93—C941.505 (12)
C22—C361.527 (9)C94—H94A0.9900
C23—H230.9500C94—H94B0.9900
C23—C241.382 (9)C94—C951.556 (12)
C24—C251.462 (9)C95—H95A0.9900
C25—C261.389 (9)C95—H95B0.9900
C26—H260.9500C95—C961.516 (12)
C26—C271.379 (10)C96—H96A0.9800
C27—H270.9500C96—H96B0.9800
C27—C281.382 (10)C96—H96C0.9800
C28—C291.359 (9)C101—H10K0.9900
C29—H290.9500C101—H10L0.9900
C30—C311.414 (9)C101—C1021.492 (12)
C30—C351.393 (10)C102—H10M0.9800
C31—H310.9500C102—H10N0.9800
C31—C321.386 (9)C102—H10O0.9800
C32—H320.9500C105—H10P0.9900
C32—C331.372 (10)C105—H10Q0.9900
C33—H330.9500C105—C1061.504 (13)
C33—C341.364 (10)C106—H10R0.9900
C34—H340.9500C106—H10S0.9900
C34—C351.398 (9)C106—C1071.484 (11)
C35—C361.513 (10)C107—H10T0.9900
C36—C851.542 (9)C107—H10U0.9900
C36—C911.542 (9)C107—C1081.520 (11)
C37—C381.399 (8)C108—H10V0.9800
C37—C421.418 (8)C108—H10W0.9800
C38—H380.9500C108—H10X0.9800
C38—C391.387 (8)C111—H11K0.9900
C39—C401.403 (8)C111—H11L0.9900
C39—C481.460 (8)C111—C1121.530 (12)
C40—C411.382 (8)C112—H11M0.9900
C40—C541.506 (9)C112—H11N0.9900
C41—H410.9500C112—C1131.501 (12)
C41—C421.394 (8)C113—H11O0.9900
C42—C431.463 (8)C113—H11P0.9900
C43—C441.379 (8)C113—C1141.514 (12)
C44—H440.9500C114—H11Q0.9800
C44—C451.379 (9)C114—H11R0.9800
C45—H450.9500C114—H11S0.9800
C45—C461.356 (9)C117—H11T0.9900
C46—C471.363 (9)C117—H11U0.9900
C47—H470.9500C117—C1181.497 (12)
C48—C491.378 (8)C118—H11V0.9900
C48—C531.407 (8)C118—H11W0.9900
C49—H490.9500C118—C1191.516 (12)
C49—C501.409 (8)C119—H11X0.9900
C50—H500.9500C119—H11Y0.9900
C50—C511.375 (9)C119—C1201.517 (13)
C51—H510.9500C120—H12A0.9800
C51—C521.385 (9)C120—H12B0.9800
C52—H520.9500C120—H12C0.9800
C52—C531.375 (9)C96B—H96D0.9800
C53—C541.512 (9)C96B—H96E0.9800
C54—C971.549 (8)C96B—H96F0.9800
C54—C1031.535 (8)C96B—C95B1.461 (14)
C55—C561.383 (8)C211—H21A0.9900
C55—C601.406 (8)C211—H21B0.9900
C56—H560.9500C211—C2121.519 (14)
C56—C571.388 (8)C212—H21C0.9900
C57—C581.398 (9)C212—H21D0.9900
C57—C661.465 (9)C212—C2131.504 (14)
C58—C591.366 (9)C213—H21E0.9900
C58—C721.535 (9)C213—H21F0.9900
C59—H590.9500C213—C2141.522 (14)
C59—C601.398 (9)C214—H21G0.9800
C60—C611.457 (9)C214—H21H0.9800
C61—C621.379 (9)C214—H21I0.9800
C62—H620.9500C93B—H93C0.9900
C62—C631.371 (10)C93B—H93D0.9900
C63—H630.9500C93B—C94B1.566 (14)
C63—C641.361 (10)C94B—H94C0.9900
C64—C651.378 (9)C94B—H94D0.9900
C65—H650.9500C94B—C95B1.500 (14)
C66—C671.383 (9)C95B—H95C0.9900
C66—C711.401 (8)C95B—H95D0.9900
C67—H670.9500C201—H20A0.9900
C67—C681.400 (9)C201—H20B0.9900
C68—H680.9500C201—C2021.46 (2)
C68—C691.388 (9)C202—H20C0.9800
C69—H690.9500C202—H20D0.9800
C69—C701.354 (10)C202—H20E0.9800
C70—H700.9500C217—H21J0.9900
C70—C711.383 (9)C217—H21K0.9900
C71—C721.525 (10)C217—C2181.530 (13)
C72—C1091.526 (8)C218—H21L0.9900
C72—C1151.548 (8)C218—H21M0.9900
C82—H82C0.9900C218—C2191.533 (13)
C82—H82D0.9900C219—H21N0.9900
C82—H82A0.9900C219—H21O0.9900
C82—H82B0.9900C219—C2201.496 (14)
C82—C811.565 (11)C220—H22A0.9800
C82—C831.453 (12)C220—H22B0.9800
C82—C81B1.57 (3)C220—H22C0.9800
C82—C83B1.502 (14)C205—H20F0.9900
C85—H85A0.9900C205—H20G0.9900
C85—H85B0.9900C205—C2061.527 (15)
C85—C861.530 (9)C206—H20H0.9900
C86—H86A0.9900C206—H20I0.9900
C86—H86B0.9900C206—C2071.49 (6)
C86—C871.523 (9)C207—H20J0.9900
C87—H87A0.9900C207—H20K0.9900
C87—H87B0.9900C207—C2081.49 (2)
C87—C881.500 (9)C208—H20L0.9800
C88—H88A0.9900C208—H20M0.9800
C88—H88B0.9900C208—H20N0.9800
C88—C891.537 (9)C75B—H75C0.9900
C89—H89A0.9900C75B—H75D0.9900
C89—H89B0.9900C75B—C76B1.450 (18)
C89—C901.509 (10)C75B—C74B1.523 (18)
C90—H90A0.9800C78B—H78D0.9800
C90—H90B0.9800C78B—H78E0.9800
C90—H90C0.9800C78B—H78F0.9800
C91—H91A0.9900C78B—C77B1.471 (8)
C91—H91B0.9900C76B—H76C0.9900
C91—C921.488 (9)C76B—H76D0.9900
C92—H92A0.9900C76B—C77B1.525 (13)
C92—H92B0.9900C77B—H77C0.9900
C92—H92C0.9900C77B—H77D0.9900
C92—H92D0.9900C73B—H73C0.9900
C92—C931.613 (11)C73B—H73D0.9900
C92—C93B1.522 (13)C73B—C74B1.517 (18)
C97—H97A0.9900C73B—C18B1.483 (17)
C97—H97B0.9900C74B—H74C0.9900
C97—C981.507 (9)C74B—H74D0.9900
C98—H98A0.9900C79B—H79C0.9900
C98—H98B0.9900C79B—H79D0.9900
C98—C991.532 (8)C79B—C80B1.521 (18)
C99—H99A0.9900C79B—C18B1.533 (17)
C99—H99B0.9900C80B—H80C0.9900
C99—C1001.499 (11)C80B—H80D0.9900
C100—H10C0.9900C80B—C81B1.530 (18)
C100—H10D0.9900C81B—H81C0.9900
C100—H10A0.9900C81B—H81D0.9900
C100—H10B0.9900C83B—H83C0.9900
C100—C1011.555 (12)C83B—H83D0.9900
C100—C2011.523 (12)C83B—C84B1.501 (15)
C103—H10E0.9900C84B—H84D0.9800
C103—H10F0.9900C84B—H84E0.9800
C103—C1041.516 (9)C84B—H84F0.9800
C104—H10G0.9903C1S—H1SA0.9800
C104—H10H0.9900C1S—H1SB0.9800
C104—C1051.537 (12)C1S—H1SC0.9800
C104—C2051.534 (14)C1S—C2S1.53 (2)
C109—H10I0.9900C2S—H2SA0.9900
C109—H10J0.9900C2S—H2SB0.9900
C109—C1101.520 (9)C2S—C3S1.52 (3)
C110—H11A0.9900C3S—H3SA0.9900
C110—H11B0.9900C3S—H3SB0.9900
C110—H11C0.9900C3S—C4S1.55 (3)
C110—H11D0.9900C4S—H4SA0.9900
C110—C1111.526 (11)C4S—H4SB0.9900
C110—C2111.528 (14)C4S—C5S1.54 (3)
C115—H11E0.9900C5S—H5SA0.9800
C115—H11F0.9900C5S—H5SB0.9800
C115—C1161.499 (9)C5S—H5SC0.9800
Cl2—Ir1—Cl183.11 (5)C74B—C74—C75A116 (2)
N3—Ir1—Cl194.59 (13)C74B—C74—C75B51.4 (14)
N3—Ir1—Cl294.04 (15)C74—C75A—H75A108.0
N3—Ir1—N4171.84 (19)C74—C75A—H75B108.0
N4—Ir1—Cl193.53 (15)C74—C75A—C76117.2 (10)
N4—Ir1—Cl287.70 (15)H75A—C75A—H75B107.2
C37—Ir1—Cl187.52 (17)C76—C75A—H75A108.0
C37—Ir1—Cl2168.90 (17)C76—C75A—H75B108.0
C37—Ir1—N380.7 (2)C75A—C76—H76A109.5
C37—Ir1—N498.9 (2)C75A—C76—H76B109.5
C37—Ir1—C5595.6 (2)H76A—C76—H76B108.0
C55—Ir1—Cl1173.97 (18)C77—C76—C75A110.9 (12)
C55—Ir1—Cl294.28 (19)C77—C76—H76A109.5
C55—Ir1—N391.0 (2)C77—C76—H76B109.5
C55—Ir1—N480.9 (2)C76—C77—H77A108.9
Cl1—Ir2—Cl283.39 (5)C76—C77—H77B108.9
N1—Ir2—Cl194.21 (15)C76—C77—C78113.2 (14)
N1—Ir2—Cl291.21 (14)H77A—C77—H77B107.7
N2—Ir2—Cl192.18 (16)C78—C77—H77A108.9
N2—Ir2—Cl294.92 (14)C78—C77—H77B108.9
N2—Ir2—N1171.6 (2)C77—C78—H78A109.5
C1—Ir2—Cl1173.83 (18)C77—C78—H78B109.5
C1—Ir2—Cl292.49 (18)C77—C78—H78C109.5
C1—Ir2—N181.3 (2)H78A—C78—H78B109.5
C1—Ir2—N292.7 (2)H78A—C78—H78C109.5
C1—Ir2—C1993.4 (3)H78B—C78—H78C109.5
C19—Ir2—Cl191.01 (19)C18—C79—H79A108.3
C19—Ir2—Cl2173.02 (19)C18—C79—H79B108.3
C19—Ir2—N193.3 (2)C18—C79—C80115.8 (7)
C19—Ir2—N281.1 (2)C18—C79—C73B41.6 (8)
Ir2—Cl1—Ir196.88 (5)H79A—C79—H79B107.4
Ir1—Cl2—Ir296.04 (5)C80—C79—H79A108.3
C7—N1—Ir2114.3 (4)C80—C79—H79B108.3
C11—N1—Ir2125.1 (4)C80—C79—C73B157.3 (10)
C11—N1—C7120.4 (5)C73B—C79—H79A83.2
C25—N2—Ir2114.9 (4)C73B—C79—H79B85.6
C25—N2—C29120.5 (5)C79B—C79—C18104.9 (15)
C29—N2—Ir2124.0 (4)C79B—C79—H79A122.0
C43—N3—Ir1116.2 (4)C79B—C79—H79B105.2
C43—N3—C47119.6 (5)C79B—C79—C8014.3 (16)
C47—N3—Ir1123.6 (4)C79B—C79—C73B145.9 (17)
C61—N4—Ir1115.1 (4)C79B—C79—C18B87.4 (15)
C65—N4—Ir1124.8 (4)C18B—C79—C1817.6 (9)
C65—N4—C61119.7 (6)C18B—C79—H79A119.9
C2—C1—Ir2128.4 (5)C18B—C79—H79B113.4
C2—C1—C6117.3 (6)C18B—C79—C8098.6 (11)
C6—C1—Ir2114.3 (5)C18B—C79—C73B58.9 (9)
C1—C2—H2119.8C79—C80—H80A109.0
C3—C2—C1120.4 (6)C79—C80—H80B109.0
C3—C2—H2119.8H80A—C80—H80B107.8
C2—C3—C4121.3 (6)C81—C80—C79112.8 (8)
C2—C3—C12130.8 (6)C81—C80—H80A109.0
C4—C3—C12108.0 (6)C81—C80—H80B109.0
C3—C4—C18111.6 (6)C79B—C80—C7920 (2)
C3—C4—C18B110.6 (8)C79B—C80—H80A113.4
C5—C4—C3119.6 (6)C79B—C80—H80B89.8
C5—C4—C18128.4 (6)C79B—C80—C81125 (2)
C5—C4—C18B128.1 (8)C79B—C80—C80B115 (3)
C18B—C4—C1818.9 (7)C80B—C80—C79134.1 (17)
C4—C5—H5120.3C80B—C80—H80A81.0
C4—C5—C6119.4 (6)C80B—C80—H80B30.8
C6—C5—H5120.3C80B—C80—C81104.9 (16)
C1—C6—C7114.7 (6)C82—C81—H81A109.5
C5—C6—C1122.0 (6)C82—C81—H81B109.5
C5—C6—C7123.3 (6)C82—C81—C79B127.0 (11)
N1—C7—C6115.5 (5)C82—C81—C81B54.4 (11)
N1—C7—C8118.6 (6)C80—C81—C82110.8 (9)
C8—C7—C6125.9 (6)C80—C81—H81A109.5
C7—C8—H8119.1C80—C81—H81B109.5
C9—C8—C7121.8 (7)C80—C81—C79B16.3 (8)
C9—C8—H8119.1C80—C81—C81B75.1 (10)
C8—C9—H9121.9H81A—C81—H81B108.1
C10—C9—C8116.3 (7)C79B—C81—H81A99.1
C10—C9—H9121.9C79B—C81—H81B102.3
F1—C10—C11118.2 (6)C81B—C81—H81A162.8
C9—C10—F1119.0 (6)C81B—C81—H81B85.0
C9—C10—C11122.8 (6)C81B—C81—C79B88.6 (11)
N1—C11—C10120.0 (6)C82—C83—H83A112.7
N1—C11—H11120.0C82—C83—H83B112.7
C10—C11—H11120.0C82—C83—C8495.0 (13)
C13—C12—C3130.4 (6)C82—C83—C83B61.4 (11)
C13—C12—C17120.8 (6)H83A—C83—H83B110.2
C17—C12—C3108.8 (6)C84—C83—H83A112.7
C12—C13—H13120.9C84—C83—H83B112.7
C12—C13—C14118.1 (6)C81B—C83—C8270.5 (18)
C14—C13—H13120.9C81B—C83—H83A108.4
C13—C14—H14119.6C81B—C83—H83B47.9
C15—C14—C13120.7 (6)C81B—C83—C84139 (3)
C15—C14—H14119.7C81B—C83—C83B128 (2)
C14—C15—H15119.5C83B—C83—H83A107.7
C16—C15—C14121.0 (6)C83B—C83—H83B140.1
C16—C15—H15119.5C83B—C83—C8438.1 (18)
C15—C16—H16120.7C83—C84—H84A109.5
C15—C16—C17118.7 (7)C83—C84—H84B109.5
C17—C16—H16120.7C83—C84—H84C109.5
C12—C17—C18111.9 (6)H84A—C84—H84B109.5
C12—C17—C18B109.3 (8)H84A—C84—H84C109.5
C16—C17—C12120.7 (6)H84B—C84—H84C109.5
C16—C17—C18127.2 (7)C83B—C84—C8366.1 (19)
C16—C17—C18B127.8 (8)C83B—C84—H84A154.4
C18—C17—C18B18.6 (7)C83B—C84—H84B53.9
C20—C19—Ir2128.1 (5)C83B—C84—H84C95.3
C20—C19—C24116.9 (6)C92—C93—H93A108.3
C24—C19—Ir2114.6 (4)C92—C93—H93B108.3
C19—C20—H20119.4H93A—C93—H93B107.4
C21—C20—C19121.2 (6)C94—C93—C92115.8 (11)
C21—C20—H20119.4C94—C93—H93A108.3
C20—C21—C22120.9 (6)C94—C93—H93B108.3
C20—C21—C30131.3 (6)C93—C94—H94A109.5
C22—C21—C30107.8 (6)C93—C94—H94B109.5
C21—C22—C36111.9 (6)C93—C94—C95110.7 (12)
C23—C22—C21119.7 (6)H94A—C94—H94B108.1
C23—C22—C36128.4 (7)C95—C94—H94A109.5
C22—C23—H23120.4C95—C94—H94B109.5
C24—C23—C22119.2 (7)C94—C95—H95A110.7
C24—C23—H23120.4C94—C95—H95B110.7
C19—C24—C25114.0 (6)H95A—C95—H95B108.8
C23—C24—C19122.0 (6)C96—C95—C94105.0 (12)
C23—C24—C25124.0 (6)C96—C95—H95A110.7
N2—C25—C24115.1 (6)C96—C95—H95B110.7
N2—C25—C26119.6 (6)C95—C96—H96A109.5
C26—C25—C24125.3 (6)C95—C96—H96B109.5
C25—C26—H26119.9C95—C96—H96C109.5
C27—C26—C25120.3 (7)H96A—C96—H96B109.5
C27—C26—H26119.9H96A—C96—H96C109.5
C26—C27—H27120.8H96B—C96—H96C109.5
C26—C27—C28118.4 (7)C100—C101—H10K110.1
C28—C27—H27120.8C100—C101—H10L110.1
F2—C28—C27119.9 (6)H10K—C101—H10L108.4
F2—C28—C29119.0 (7)C102—C101—C100108.2 (10)
C29—C28—C27121.0 (7)C102—C101—H10K110.1
N2—C29—H29120.0C102—C101—H10L110.1
C28—C29—N2120.1 (6)C101—C102—H10M109.5
C28—C29—H29120.0C101—C102—H10N109.5
C31—C30—C21130.3 (7)C101—C102—H10O109.5
C35—C30—C21108.6 (6)H10M—C102—H10N109.5
C35—C30—C31121.1 (6)H10M—C102—H10O109.5
C30—C31—H31121.4H10N—C102—H10O109.5
C32—C31—C30117.2 (7)C104—C105—H10P109.6
C32—C31—H31121.4C104—C105—H10Q109.6
C31—C32—H32119.3H10P—C105—H10Q108.1
C33—C32—C31121.4 (7)C106—C105—C104110.3 (15)
C33—C32—H32119.3C106—C105—H10P109.6
C32—C33—H33119.2C106—C105—H10Q109.6
C34—C33—C32121.5 (7)C105—C106—H10R103.4
C34—C33—H33119.2C105—C106—H10S103.4
C33—C34—H34120.3H10R—C106—H10S105.2
C33—C34—C35119.4 (7)C107—C106—C105135.1 (19)
C35—C34—H34120.3C107—C106—H10R103.4
C30—C35—C34119.3 (7)C107—C106—H10S103.4
C30—C35—C36111.5 (6)C106—C107—H10T107.2
C34—C35—C36129.2 (7)C106—C107—H10U107.2
C22—C36—C85111.2 (6)C106—C107—C108120.5 (19)
C22—C36—C91114.1 (6)H10T—C107—H10U106.8
C35—C36—C22100.0 (6)C108—C107—H10T107.2
C35—C36—C85111.7 (6)C108—C107—H10U107.2
C35—C36—C91112.2 (7)C107—C108—H10V109.5
C85—C36—C91107.6 (7)C107—C108—H10W109.5
C38—C37—Ir1128.2 (5)C107—C108—H10X109.5
C38—C37—C42117.7 (6)H10V—C108—H10W109.5
C42—C37—Ir1113.6 (4)H10V—C108—H10X109.5
C37—C38—H38119.8H10W—C108—H10X109.5
C39—C38—C37120.4 (6)C110—C111—H11K106.9
C39—C38—H38119.8C110—C111—H11L106.9
C38—C39—C40121.1 (6)C110—C111—C112121.6 (11)
C38—C39—C48131.1 (6)H11K—C111—H11L106.7
C40—C39—C48107.8 (5)C112—C111—H11K106.9
C39—C40—C54111.6 (5)C112—C111—H11L106.9
C41—C40—C39119.6 (6)C111—C112—H11M107.3
C41—C40—C54128.9 (6)C111—C112—H11N107.3
C40—C41—H41120.2H11M—C112—H11N106.9
C40—C41—C42119.5 (6)C113—C112—C111120.2 (14)
C42—C41—H41120.2C113—C112—H11M107.3
C37—C42—C43114.9 (5)C113—C112—H11N107.3
C41—C42—C37121.6 (6)C112—C113—H11O109.1
C41—C42—C43123.4 (6)C112—C113—H11P109.1
N3—C43—C42113.8 (5)C112—C113—C114112.3 (16)
N3—C43—C44120.3 (6)H11O—C113—H11P107.9
C44—C43—C42125.6 (6)C114—C113—H11O109.1
C43—C44—H44119.5C114—C113—H11P109.1
C43—C44—C45121.0 (6)C113—C114—H11Q109.5
C45—C44—H44119.5C113—C114—H11R109.5
C44—C45—H45121.6C113—C114—H11S109.5
C46—C45—C44116.8 (6)H11Q—C114—H11R109.5
C46—C45—H45121.6H11Q—C114—H11S109.5
C45—C46—F3119.3 (6)H11R—C114—H11S109.5
C45—C46—C47122.5 (7)C116—C117—H11T110.7
C47—C46—F3118.1 (6)C116—C117—H11U110.7
N3—C47—C46119.7 (6)H11T—C117—H11U108.8
N3—C47—H47120.2C118—C117—C116105.4 (11)
C46—C47—H47120.2C118—C117—H11T110.7
C49—C48—C39130.9 (6)C118—C117—H11U110.7
C49—C48—C53120.5 (6)C117—C118—H11V109.6
C53—C48—C39108.6 (5)C117—C118—H11W109.6
C48—C49—H49120.8C117—C118—C119110.2 (12)
C48—C49—C50118.4 (6)H11V—C118—H11W108.1
C50—C49—H49120.8C119—C118—H11V109.6
C49—C50—H50119.8C119—C118—H11W109.6
C51—C50—C49120.4 (6)C118—C119—H11X109.5
C51—C50—H50119.8C118—C119—H11Y109.5
C50—C51—H51119.4C118—C119—C120110.7 (15)
C50—C51—C52121.1 (6)H11X—C119—H11Y108.1
C52—C51—H51119.4C120—C119—H11X109.5
C51—C52—H52120.5C120—C119—H11Y109.5
C53—C52—C51119.0 (6)C119—C120—H12A109.5
C53—C52—H52120.5C119—C120—H12B109.5
C48—C53—C54110.7 (6)C119—C120—H12C109.5
C52—C53—C48120.5 (6)H12A—C120—H12B109.5
C52—C53—C54128.7 (6)H12A—C120—H12C109.5
C40—C54—C53101.4 (5)H12B—C120—H12C109.5
C40—C54—C97112.0 (6)H96D—C96B—H96E109.5
C40—C54—C103112.8 (5)H96D—C96B—H96F109.5
C53—C54—C97110.3 (5)H96E—C96B—H96F109.5
C53—C54—C103110.6 (6)C95B—C96B—H96D109.5
C103—C54—C97109.5 (6)C95B—C96B—H96E109.5
C56—C55—Ir1127.3 (4)C95B—C96B—H96F109.5
C56—C55—C60119.0 (6)C110—C211—H21A111.1
C60—C55—Ir1113.6 (5)C110—C211—H21B111.1
C55—C56—H56120.4H21A—C211—H21B109.0
C55—C56—C57119.2 (6)C212—C211—C110103.4 (16)
C57—C56—H56120.4C212—C211—H21A111.1
C56—C57—C58121.4 (6)C212—C211—H21B111.1
C56—C57—C66129.9 (6)C211—C212—H21C109.3
C58—C57—C66108.6 (6)C211—C212—H21D109.3
C57—C58—C72110.4 (6)H21C—C212—H21D107.9
C59—C58—C57119.9 (6)C213—C212—C211111.8 (17)
C59—C58—C72129.7 (6)C213—C212—H21C109.3
C58—C59—H59120.4C213—C212—H21D109.3
C58—C59—C60119.1 (6)C212—C213—H21E109.5
C60—C59—H59120.4C212—C213—H21F109.5
C55—C60—C61115.7 (6)C212—C213—C214111 (2)
C59—C60—C55121.2 (6)H21E—C213—H21F108.1
C59—C60—C61123.0 (6)C214—C213—H21E109.5
N4—C61—C60114.0 (5)C214—C213—H21F109.5
N4—C61—C62119.8 (6)C213—C214—H21G109.5
C62—C61—C60126.2 (6)C213—C214—H21H109.5
C61—C62—H62119.4C213—C214—H21I109.5
C63—C62—C61121.1 (7)H21G—C214—H21H109.5
C63—C62—H62119.4H21G—C214—H21I109.5
C62—C63—H63121.3H21H—C214—H21I109.5
C64—C63—C62117.3 (7)C92—C93B—H93C111.5
C64—C63—H63121.3C92—C93B—H93D111.5
F4—C64—C65117.0 (7)C92—C93B—C94B101.4 (16)
C63—C64—F4120.6 (7)H93C—C93B—H93D109.3
C63—C64—C65122.4 (7)C94B—C93B—H93C111.5
N4—C65—C64119.6 (6)C94B—C93B—H93D111.5
N4—C65—H65120.2C93B—C94B—H94C104.4
C64—C65—H65120.2C93B—C94B—H94D104.4
C67—C66—C57130.2 (6)H94C—C94B—H94D105.6
C67—C66—C71120.7 (6)C95B—C94B—C93B132 (3)
C71—C66—C57109.1 (6)C95B—C94B—H94C104.4
C66—C67—H67120.8C95B—C94B—H94D104.4
C66—C67—C68118.5 (6)C96B—C95B—C94B107 (2)
C68—C67—H67120.8C96B—C95B—H95C110.3
C67—C68—H68120.3C96B—C95B—H95D110.3
C69—C68—C67119.4 (7)C94B—C95B—H95C110.3
C69—C68—H68120.3C94B—C95B—H95D110.3
C68—C69—H69118.8H95C—C95B—H95D108.5
C70—C69—C68122.4 (7)C100—C201—H20A110.8
C70—C69—H69118.8C100—C201—H20B110.8
C69—C70—H70120.6H20A—C201—H20B108.9
C69—C70—C71118.8 (6)C202—C201—C100105 (3)
C71—C70—H70120.6C202—C201—H20A110.8
C66—C71—C72110.3 (6)C202—C201—H20B110.8
C70—C71—C66120.2 (7)C201—C202—H20C109.5
C70—C71—C72129.5 (6)C201—C202—H20D109.5
C58—C72—C115110.9 (6)C201—C202—H20E109.5
C71—C72—C58101.5 (5)H20C—C202—H20D109.5
C71—C72—C109112.7 (6)H20C—C202—H20E109.5
C71—C72—C115112.5 (6)H20D—C202—H20E109.5
C109—C72—C58111.7 (6)C116—C217—H21J106.6
C109—C72—C115107.6 (6)C116—C217—H21K106.6
H82C—C82—H82D108.7H21J—C217—H21K106.5
H82C—C82—H82A61.7C218—C217—C116123.1 (15)
H82C—C82—H82B93.7C218—C217—H21J106.6
H82D—C82—H82A137.4C218—C217—H21K106.6
H82D—C82—H82B28.8C217—C218—H21L107.2
H82A—C82—H82B108.7C217—C218—H21M107.2
C81—C82—H82C110.6C217—C218—C219120 (2)
C81—C82—H82D110.6H21L—C218—H21M106.9
C81—C82—H82A50.4C219—C218—H21L107.2
C81—C82—H82B94.7C219—C218—H21M107.2
C81—C82—C81B71.2 (14)C218—C219—H21N109.3
C83—C82—H82C110.6C218—C219—H21O109.3
C83—C82—H82D110.6H21N—C219—H21O107.9
C83—C82—H82A111.5C220—C219—C218112 (2)
C83—C82—H82B139.4C220—C219—H21N109.3
C83—C82—C81105.7 (11)C220—C219—H21O109.3
C83—C82—C81B48.5 (12)C219—C220—H22A109.5
C83—C82—C83B60.4 (16)C219—C220—H22B109.5
C81B—C82—H82C155.7C219—C220—H22C109.5
C81B—C82—H82D92.3H22A—C220—H22B109.5
C81B—C82—H82A110.5H22A—C220—H22C109.5
C81B—C82—H82B110.5H22B—C220—H22C109.5
C83B—C82—H82C60.6C104—C205—H20F105.3
C83B—C82—H82D96.0C104—C205—H20G105.3
C83B—C82—H82A110.5H20F—C205—H20G106.0
C83B—C82—H82B110.5C206—C205—C104128 (4)
C83B—C82—C81153 (2)C206—C205—H20F105.3
C83B—C82—C81B106 (2)C206—C205—H20G105.3
C36—C85—H85A107.6C205—C206—H20H103.1
C36—C85—H85B107.6C205—C206—H20I103.1
H85A—C85—H85B107.1H20H—C206—H20I105.1
C86—C85—C36118.8 (6)C207—C206—C205136 (4)
C86—C85—H85A107.6C207—C206—H20H103.1
C86—C85—H85B107.6C207—C206—H20I103.1
C85—C86—H86A109.3C206—C207—H20J109.6
C85—C86—H86B109.3C206—C207—H20K109.6
H86A—C86—H86B108.0H20J—C207—H20K108.2
C87—C86—C85111.5 (7)C208—C207—C206110 (5)
C87—C86—H86A109.3C208—C207—H20J109.6
C87—C86—H86B109.3C208—C207—H20K109.6
C86—C87—H87A108.6C207—C208—H20L109.5
C86—C87—H87B108.6C207—C208—H20M109.5
H87A—C87—H87B107.6C207—C208—H20N109.5
C88—C87—C86114.5 (7)H20L—C208—H20M109.5
C88—C87—H87A108.6H20L—C208—H20N109.5
C88—C87—H87B108.6H20M—C208—H20N109.5
C87—C88—H88A109.3C73—C75B—H75C100.2
C87—C88—H88B109.3C73—C75B—H75D96.7
C87—C88—C89111.8 (8)C74—C75B—C7346.0 (7)
H88A—C88—H88B107.9C74—C75B—H75C136.6
C89—C88—H88A109.3C74—C75B—H75D103.8
C89—C88—H88B109.3H75C—C75B—H75D106.9
C88—C89—H89A108.9C76B—C75B—C73135.6 (19)
C88—C89—H89B108.9C76B—C75B—C7491.5 (16)
H89A—C89—H89B107.7C76B—C75B—H75C107.4
C90—C89—C88113.3 (8)C76B—C75B—H75D107.4
C90—C89—H89A108.9C76B—C75B—C74B120 (2)
C90—C89—H89B108.9C74B—C75B—C7316.0 (11)
C89—C90—H90A109.5C74B—C75B—C7433.0 (12)
C89—C90—H90B109.5C74B—C75B—H75C107.4
C89—C90—H90C109.5C74B—C75B—H75D107.4
H90A—C90—H90B109.5H78D—C78B—H78E109.5
H90A—C90—H90C109.5H78D—C78B—H78F109.5
H90B—C90—H90C109.5H78E—C78B—H78F109.5
C36—C91—H91A108.6C77B—C78B—H78D109.5
C36—C91—H91B108.6C77B—C78B—H78E109.5
H91A—C91—H91B107.6C77B—C78B—H78F109.5
C92—C91—C36114.7 (7)C75B—C76B—H76C107.7
C92—C91—H91A108.6C75B—C76B—H76D107.7
C92—C91—H91B108.6C75B—C76B—C77B118 (2)
C91—C92—H92A107.0H76C—C76B—H76D107.1
C91—C92—H92B107.0C77B—C76B—H76C107.7
C91—C92—H92C111.5C77B—C76B—H76D107.7
C91—C92—H92D111.5C78B—C77B—C76B100.0 (17)
C91—C92—C93121.4 (9)C78B—C77B—H77C111.8
C91—C92—C93B101.2 (12)C78B—C77B—H77D111.8
H92A—C92—H92B106.7C76B—C77B—H77C111.8
H92C—C92—H92D109.3C76B—C77B—H77D111.8
C93—C92—H92A107.0H77C—C77B—H77D109.5
C93—C92—H92B107.0C18—C73B—C7963.1 (10)
C93B—C92—H92C111.5C18—C73B—H73C114.9
C93B—C92—H92D111.5C18—C73B—H73D115.8
C54—C97—H97A108.2C18—C73B—C74B104.7 (19)
C54—C97—H97B108.2C18—C73B—C18B16.4 (8)
H97A—C97—H97B107.4C73—C73B—C18100 (2)
C98—C97—C54116.2 (6)C73—C73B—C79161 (2)
C98—C97—H97A108.2C73—C73B—H73C108.1
C98—C97—H97B108.2C73—C73B—H73D111.1
C97—C98—H98A109.3C73—C73B—C74B5.2 (16)
C97—C98—H98B109.3C73—C73B—C18B116 (2)
C97—C98—C99111.7 (7)C79—C73B—H73C87.5
H98A—C98—H98B107.9C79—C73B—H73D72.7
C99—C98—H98A109.3H73C—C73B—H73D106.8
C99—C98—H98B109.3C74B—C73B—C79165 (2)
C98—C99—H99A108.8C74B—C73B—H73C107.0
C98—C99—H99B108.8C74B—C73B—H73D107.0
H99A—C99—H99B107.7C18B—C73B—C7946.9 (9)
C100—C99—C98114.0 (8)C18B—C73B—H73C107.0
C100—C99—H99A108.8C18B—C73B—H73D107.0
C100—C99—H99B108.8C18B—C73B—C74B121.2 (19)
C99—C100—H10C108.4C73—C74B—C74124 (4)
C99—C100—H10D108.4C73—C74B—C75B125 (4)
C99—C100—H10A107.4C73—C74B—C73B7 (2)
C99—C100—H10B107.4C73—C74B—H74C107.2
C99—C100—C101119.7 (11)C73—C74B—H74D101.6
C99—C100—C201116 (2)C74—C74B—C75B96 (2)
H10C—C100—H10D107.5C74—C74B—C73B130 (3)
H10A—C100—H10B106.9C74—C74B—H74C93.2
C101—C100—H10A107.4C74—C74B—H74D22.8
C101—C100—H10B107.4C75B—C74B—H74C107.6
C201—C100—H10C108.4C75B—C74B—H74D107.6
C201—C100—H10D108.4C73B—C74B—C75B119 (2)
C54—C103—H10E108.4C73B—C74B—H74C107.6
C54—C103—H10F108.4C73B—C74B—H74D107.6
H10E—C103—H10F107.5H74C—C74B—H74D107.1
C104—C103—C54115.5 (6)C18—C79B—C81165.1 (15)
C104—C103—H10E108.4C18—C79B—H79C104.9
C104—C103—H10F108.4C18—C79B—H79D104.1
C103—C104—H10G106.7C79—C79B—C1848.3 (11)
C103—C104—H10H106.4C79—C79B—C81117.0 (19)
C103—C104—C105106.2 (10)C79—C79B—H79C76.5
C103—C104—C205127 (2)C79—C79B—H79D76.5
H10G—C104—H10H106.5C79—C79B—C80B171 (2)
C105—C104—H10G107.7C79—C79B—C18B55.5 (13)
C105—C104—H10H122.5C80—C79B—C18151 (3)
C205—C104—H10G106.0C80—C79B—C79146 (4)
C205—C104—H10H103.3C80—C79B—C8138.8 (18)
C72—C109—H10I108.3C80—C79B—H79C103.5
C72—C109—H10J108.3C80—C79B—H79D71.2
H10I—C109—H10J107.4C80—C79B—C80B41 (2)
C110—C109—C72115.9 (6)C80—C79B—C18B146 (3)
C110—C109—H10I108.3C81—C79B—H79C69.6
C110—C109—H10J108.3C81—C79B—H79D66.0
C109—C110—H11A107.8H79C—C79B—H79D107.4
C109—C110—H11B107.8C80B—C79B—C18122.8 (16)
C109—C110—H11C111.3C80B—C79B—C8171.9 (14)
C109—C110—H11D111.3C80B—C79B—H79C108.4
C109—C110—C111118.0 (9)C80B—C79B—H79D108.4
C109—C110—C211102.1 (11)C80B—C79B—C18B115.6 (18)
H11A—C110—H11B107.1C18B—C79B—C187.2 (7)
H11C—C110—H11D109.2C18B—C79B—C81172.2 (18)
C111—C110—H11A107.8C18B—C79B—H79C108.4
C111—C110—H11B107.8C18B—C79B—H79D108.4
C211—C110—H11C111.3C80—C80B—C79B24.1 (11)
C211—C110—H11D111.3C80—C80B—H80C128.4
C72—C115—H11E108.0C80—C80B—H80D105.3
C72—C115—H11F108.0C80—C80B—C81B101 (3)
H11E—C115—H11F107.2C79B—C80B—H80C106.8
C116—C115—C72117.3 (6)C79B—C80B—H80D106.8
C116—C115—H11E108.0C79B—C80B—C81B122 (2)
C116—C115—H11F108.0H80C—C80B—H80D106.6
C115—C116—H11G111.4C81B—C80B—H80C106.8
C115—C116—H11H111.4C81B—C80B—H80D106.8
C115—C116—H11I106.2C82—C81B—C8154.4 (12)
C115—C116—H11J106.2C82—C81B—H81C108.1
C115—C116—C117101.9 (8)C82—C81B—H81D108.1
C115—C116—C217124.3 (11)C81—C81B—H81C87.9
H11G—C116—H11H109.2C81—C81B—H81D160.6
H11I—C116—H11J106.4C83—C81B—C8261.1 (14)
C117—C116—H11G111.4C83—C81B—C81102 (2)
C117—C116—H11H111.4C83—C81B—C80B177 (3)
C217—C116—H11I106.2C83—C81B—H81C74.3
C217—C116—H11J106.2C83—C81B—H81D71.9
C4—C18—C1798.5 (6)C80B—C81B—C82117 (3)
C4—C18—C73114.4 (7)C80B—C81B—C8177.2 (19)
C4—C18—C79B94.0 (9)C80B—C81B—H81C108.1
C17—C18—C79B94.2 (9)C80B—C81B—H81D108.1
C73—C18—C17113.7 (8)H81C—C81B—H81D107.3
C73—C18—C79B135.1 (10)C18—C18B—C484 (2)
C79—C18—C4112.2 (7)C18—C18B—C79113 (3)
C79—C18—C17109.4 (7)C18—C18B—C73B40 (2)
C79—C18—C73108.4 (7)C79—C18B—C4133.6 (13)
C79—C18—C79B26.8 (7)C79—C18B—C73B74.1 (13)
C73B—C18—C4125.1 (15)C73B—C18B—C4105.8 (15)
C73B—C18—C17131.6 (15)C82—C83B—H83C109.8
C73B—C18—C7333.5 (11)C82—C83B—H83D109.8
C73B—C18—C7975.3 (13)C83—C83B—C8258.2 (9)
C73B—C18—C79B101.8 (14)C83—C83B—H83C73.2
C18B—C18—C477 (2)C83—C83B—H83D80.7
C18B—C18—C1782 (2)C83—C83B—C84B167 (3)
C18B—C18—C73157 (2)C84—C83B—C82125 (4)
C18B—C18—C7949 (2)C84—C83B—C8376 (3)
C18B—C18—C73B124 (3)C84—C83B—H83C21.0
C18B—C18—C79B22 (2)C84—C83B—H83D88.5
C18—C73—H73A108.5C84—C83B—C84B112 (3)
C18—C73—H73B108.5H83C—C83B—H83D108.3
C18—C73—C75B173.6 (12)C84B—C83B—C82109 (2)
C18—C73—C18B5.5 (6)C84B—C83B—H83C109.8
H73A—C73—H73B107.5C84B—C83B—H83D109.8
C74—C73—C18115.2 (9)C83B—C84B—H84D109.5
C74—C73—H73A108.5C83B—C84B—H84E109.5
C74—C73—H73B108.5C83B—C84B—H84F109.5
C74—C73—C75B65.8 (10)H84D—C84B—H84E109.5
C74—C73—C18B120.3 (9)H84D—C84B—H84F109.5
C75B—C73—H73A76.6H84E—C84B—H84F109.5
C75B—C73—H73B65.7H1SA—C1S—H1SB109.5
C75B—C73—C18B169.7 (12)H1SA—C1S—H1SC109.5
C73B—C73—C1846.7 (16)H1SB—C1S—H1SC109.5
C73B—C73—H73A94.3C2S—C1S—H1SA109.5
C73B—C73—H73B71.1C2S—C1S—H1SB109.5
C73B—C73—C74156 (2)C2S—C1S—H1SC109.5
C73B—C73—C75B130 (2)C1S—C2S—H2SA109.7
C73B—C73—C18B41.2 (15)C1S—C2S—H2SB109.7
C74B—C73—C18144 (3)H2SA—C2S—H2SB108.2
C74B—C73—H73A78.0C3S—C2S—C1S110 (3)
C74B—C73—H73B102.2C3S—C2S—H2SA109.7
C74B—C73—C7435 (3)C3S—C2S—H2SB109.7
C74B—C73—C75B39 (3)C2S—C3S—H3SA111.9
C74B—C73—C73B168 (4)C2S—C3S—H3SB111.9
C74B—C73—C18B150 (3)C2S—C3S—C4S99 (3)
C18B—C73—H73A107.3H3SA—C3S—H3SB109.6
C18B—C73—H73B104.1C4S—C3S—H3SA111.9
C73—C74—H74A109.5C4S—C3S—H3SB111.9
C73—C74—H74B109.5C3S—C4S—H4SA113.2
C73—C74—C75A110.7 (9)C3S—C4S—H4SB113.2
C73—C74—C75B68.2 (9)H4SA—C4S—H4SB110.6
H74A—C74—H74B108.1C5S—C4S—C3S92 (3)
C75A—C74—H74A109.5C5S—C4S—H4SA113.2
C75A—C74—H74B109.5C5S—C4S—H4SB113.2
C75A—C74—C75B84.4 (11)C4S—C5S—H5SA109.5
C75B—C74—H74A61.2C4S—C5S—H5SB109.5
C75B—C74—H74B165.3C4S—C5S—H5SC109.5
C74B—C74—C7321.1 (14)H5SA—C5S—H5SB109.5
C74B—C74—H74A88.9H5SA—C5S—H5SC109.5
C74B—C74—H74B122.2H5SB—C5S—H5SC109.5
Ir1—N3—C43—C424.3 (6)C86—C87—C88—C89177.3 (7)
Ir1—N3—C43—C44169.7 (5)C87—C88—C89—C90175.8 (8)
Ir1—N3—C47—C46170.6 (5)C91—C36—C85—C86177.0 (7)
Ir1—N4—C61—C605.1 (8)C91—C92—C93—C9459.9 (17)
Ir1—N4—C61—C62175.5 (6)C91—C92—C93B—C94B173 (2)
Ir1—N4—C65—C64171.9 (6)C92—C93—C94—C95159.0 (13)
Ir1—C37—C38—C39168.8 (4)C92—C93B—C94B—C95B149 (3)
Ir1—C37—C42—C41168.5 (5)C97—C54—C103—C104175.2 (6)
Ir1—C37—C42—C439.1 (7)C97—C98—C99—C100170.0 (8)
Ir1—C55—C56—C57173.3 (5)C98—C99—C100—C101170.8 (9)
Ir1—C55—C60—C59174.0 (6)C98—C99—C100—C201153 (2)
Ir1—C55—C60—C616.6 (8)C99—C100—C101—C10281.1 (17)
Ir2—N1—C7—C61.5 (7)C99—C100—C201—C20236 (4)
Ir2—N1—C7—C8177.1 (5)C103—C54—C97—C98172.2 (6)
Ir2—N1—C11—C10178.4 (4)C103—C104—C105—C106178 (2)
Ir2—N2—C25—C245.5 (8)C103—C104—C205—C206147 (6)
Ir2—N2—C25—C26173.7 (7)C104—C105—C106—C1078 (6)
Ir2—N2—C29—C28173.1 (6)C104—C205—C206—C207169 (6)
Ir2—C1—C2—C3175.3 (5)C109—C72—C115—C116175.2 (7)
Ir2—C1—C6—C5175.1 (5)C109—C110—C111—C112168.9 (15)
Ir2—C1—C6—C71.9 (8)C109—C110—C211—C212169 (2)
Ir2—C19—C20—C21174.9 (5)C110—C111—C112—C113167.5 (17)
Ir2—C19—C24—C23177.3 (6)C110—C211—C212—C213167 (3)
Ir2—C19—C24—C252.4 (8)C115—C72—C109—C110177.0 (7)
F1—C10—C11—N1177.2 (5)C115—C116—C117—C118179.8 (13)
F2—C28—C29—N2179.9 (7)C115—C116—C217—C218172 (2)
F3—C46—C47—N3178.3 (5)C116—C117—C118—C119179.5 (14)
F4—C64—C65—N4174.4 (6)C116—C217—C218—C219172 (3)
N1—C7—C8—C90.7 (11)C18—C4—C5—C6170.9 (7)
N2—C25—C26—C271.6 (14)C18—C4—C18B—C79116 (3)
N3—C43—C44—C451.8 (10)C18—C4—C18B—C73B33.6 (19)
N4—C61—C62—C632.8 (13)C18—C73—C74—C75A98.3 (11)
C1—C2—C3—C40.2 (9)C18—C73—C74—C75B173.0 (13)
C1—C2—C3—C12179.7 (6)C18—C73—C74—C74B153 (6)
C1—C6—C7—N12.2 (9)C18—C73—C73B—C7924 (7)
C1—C6—C7—C8176.2 (7)C18—C73—C73B—C74B161 (20)
C2—C1—C6—C52.9 (10)C18—C73—C73B—C18B0.0 (9)
C2—C1—C6—C7180.0 (6)C18—C73—C74B—C7444 (9)
C2—C3—C4—C51.8 (10)C18—C73—C74B—C75B172 (2)
C2—C3—C4—C18171.7 (6)C18—C73—C74B—C73B156 (25)
C2—C3—C4—C18B168.1 (9)C18—C79—C80—C81174.4 (9)
C2—C3—C12—C133.5 (11)C18—C79—C80—C79B42 (7)
C2—C3—C12—C17178.5 (6)C18—C79—C80—C80B32 (3)
C3—C4—C5—C61.4 (10)C18—C79—C73B—C7327 (8)
C3—C4—C18—C1710.8 (8)C18—C79—C73B—C74B41 (8)
C3—C4—C18—C73110.1 (8)C18—C79—C73B—C18B3.4 (11)
C3—C4—C18—C79125.9 (7)C18—C79—C79B—C80141 (6)
C3—C4—C18—C73B146.9 (16)C18—C79—C79B—C81177.1 (14)
C3—C4—C18—C79B105.6 (9)C18—C79—C79B—C18B0.6 (9)
C3—C4—C18—C18B91 (2)C18—C79—C18B—C4104 (3)
C3—C4—C18B—C1897 (2)C18—C79—C18B—C73B7 (2)
C3—C4—C18B—C79146.8 (17)C18—C73B—C74B—C7319 (21)
C3—C4—C18B—C73B130.3 (12)C18—C73B—C74B—C7442 (5)
C3—C12—C13—C14176.3 (6)C18—C73B—C74B—C75B169 (2)
C3—C12—C17—C16178.4 (6)C18—C73B—C18B—C459 (3)
C3—C12—C17—C186.0 (8)C18—C73B—C18B—C79169 (3)
C3—C12—C17—C18B13.7 (10)C18—C79B—C80B—C80148 (4)
C4—C3—C12—C13176.6 (6)C18—C79B—C80B—C81B179 (2)
C4—C3—C12—C171.4 (7)C73—C18—C79—C80172.7 (9)
C4—C5—C6—C11.0 (10)C73—C18—C79—C73B5.0 (15)
C4—C5—C6—C7177.8 (6)C73—C18—C79—C79B177 (2)
C4—C18—C73—C7442.8 (12)C73—C18—C79—C18B175 (3)
C4—C18—C73—C73B117 (3)C73—C18—C73B—C79171 (3)
C4—C18—C73—C74B69 (7)C73—C18—C73B—C74B1.7 (19)
C4—C18—C73—C18B117 (6)C73—C18—C73B—C18B180 (3)
C4—C18—C79—C8059.9 (10)C73—C18—C18B—C4124 (5)
C4—C18—C79—C73B122.3 (16)C73—C18—C18B—C7911 (7)
C4—C18—C79—C79B50 (2)C73—C18—C18B—C73B0 (4)
C4—C18—C79—C18B48 (2)C73—C74—C75A—C76163.6 (11)
C4—C18—C73B—C7382 (3)C73—C74—C74B—C75B139 (6)
C4—C18—C73B—C79107.0 (12)C73—C74—C74B—C73B3 (3)
C4—C18—C73B—C74B83 (2)C73—C75B—C76B—C77B179 (2)
C4—C18—C73B—C18B98 (3)C73—C75B—C74B—C74138 (7)
C4—C18—C18B—C79135.1 (19)C73—C75B—C74B—C73B4 (3)
C4—C18—C18B—C73B124 (2)C73—C73B—C74B—C7422 (19)
C5—C4—C18—C17176.4 (7)C73—C73B—C74B—C75B150 (22)
C5—C4—C18—C7362.6 (11)C73—C73B—C18B—C459 (3)
C5—C4—C18—C7961.4 (10)C73—C73B—C18B—C180 (3)
C5—C4—C18—C73B25.8 (18)C73—C73B—C18B—C79169 (3)
C5—C4—C18—C79B81.6 (11)C74—C73—C73B—C1848 (6)
C5—C4—C18—C18B97 (2)C74—C73—C73B—C7973 (11)
C5—C4—C18B—C1898 (2)C74—C73—C73B—C74B151 (24)
C5—C4—C18B—C7918 (3)C74—C73—C73B—C18B48 (6)
C5—C4—C18B—C73B64.9 (17)C74—C73—C74B—C75B127 (8)
C5—C6—C7—N1174.8 (6)C74—C73—C74B—C73B159 (17)
C5—C6—C7—C86.8 (11)C74—C75A—C76—C77177.6 (12)
C6—C1—C2—C32.5 (9)C74—C75B—C76B—C77B166 (2)
C6—C7—C8—C9179.1 (7)C74—C75B—C74B—C73138 (7)
C7—N1—C11—C103.8 (9)C74—C75B—C74B—C73B142 (4)
C7—C8—C9—C101.4 (11)C75A—C74—C74B—C7380 (5)
C8—C9—C10—F1179.8 (6)C75A—C74—C74B—C75B58 (2)
C8—C9—C10—C110.5 (11)C75A—C74—C74B—C73B77 (4)
C9—C10—C11—N13.1 (10)C75A—C76—C77—C78173.9 (12)
C11—N1—C7—C6176.6 (6)C79—C18—C73—C74168.9 (9)
C11—N1—C7—C82.0 (9)C79—C18—C73—C73B9 (3)
C12—C3—C4—C5178.3 (6)C79—C18—C73—C74B165 (6)
C12—C3—C4—C188.2 (8)C79—C18—C73—C18B9 (5)
C12—C3—C4—C18B12.0 (10)C79—C18—C73B—C73171 (3)
C12—C13—C14—C151.5 (10)C79—C18—C73B—C74B170 (2)
C12—C17—C18—C410.0 (8)C79—C18—C73B—C18B9 (3)
C12—C17—C18—C73111.5 (8)C79—C18—C18B—C4135.1 (19)
C12—C17—C18—C79127.2 (7)C79—C18—C18B—C73B11 (3)
C12—C17—C18—C73B145.5 (18)C79—C80—C81—C82155.5 (9)
C12—C17—C18—C79B104.6 (9)C79—C80—C81—C79B18 (3)
C12—C17—C18—C18B86 (2)C79—C80—C81—C81B162.7 (15)
C13—C12—C17—C160.2 (10)C79—C80—C79B—C18103 (11)
C13—C12—C17—C18175.8 (6)C79—C80—C79B—C8156 (8)
C13—C12—C17—C18B164.5 (9)C79—C80—C79B—C80B172 (6)
C13—C14—C15—C160.2 (11)C79—C80—C79B—C18B114 (11)
C14—C15—C16—C171.9 (11)C79—C80—C80B—C79B4 (3)
C15—C16—C17—C122.0 (10)C79—C80—C80B—C81B155.8 (18)
C15—C16—C17—C18176.8 (7)C79—C73B—C74B—C7356 (23)
C15—C16—C17—C18B159.7 (11)C79—C73B—C74B—C7479 (10)
C16—C17—C18—C4174.8 (6)C79—C73B—C74B—C75B154 (7)
C16—C17—C18—C7363.7 (10)C79—C73B—C18B—C4131.6 (13)
C16—C17—C18—C7957.6 (10)C79—C73B—C18B—C18169 (3)
C16—C17—C18—C73B30 (2)C80—C79—C73B—C185 (4)
C16—C17—C18—C79B80.2 (10)C80—C79—C73B—C7322 (11)
C16—C17—C18—C18B99 (2)C80—C79—C73B—C74B35 (10)
C17—C12—C13—C141.5 (9)C80—C79—C73B—C18B9 (3)
C17—C18—C73—C7469.3 (11)C80—C79—C79B—C18141 (6)
C17—C18—C73—C73B131 (3)C80—C79—C79B—C8136 (5)
C17—C18—C73—C74B43 (7)C80—C79—C79B—C18B142 (7)
C17—C18—C73—C18B131 (6)C80—C79—C18B—C486 (2)
C17—C18—C79—C8048.3 (10)C80—C79—C18B—C18169 (2)
C17—C18—C79—C73B129.4 (16)C80—C79—C18B—C73B176.6 (13)
C17—C18—C79—C79B58 (2)C80—C81—C81B—C82130.0 (14)
C17—C18—C79—C18B60 (2)C80—C81—C81B—C83171 (2)
C17—C18—C73B—C7368 (3)C80—C81—C81B—C80B6.7 (17)
C17—C18—C73B—C79103.1 (14)C80—C79B—C80B—C81B33 (4)
C17—C18—C73B—C74B67 (3)C80—C80B—C81B—C8229 (4)
C17—C18—C73B—C18B112 (3)C80—C80B—C81B—C819 (2)
C17—C18—C18B—C4100.6 (7)C81—C82—C83—C84173.9 (12)
C17—C18—C18B—C79124.3 (18)C81—C82—C83—C81B46 (2)
C17—C18—C18B—C73B135 (2)C81—C82—C83—C83B155 (3)
C19—C20—C21—C220.6 (11)C81—C82—C81B—C83133 (2)
C19—C20—C21—C30179.3 (7)C81—C82—C81B—C80B48 (2)
C19—C24—C25—N25.2 (10)C81—C82—C83B—C8364 (5)
C19—C24—C25—C26173.9 (8)C81—C82—C83B—C84102 (8)
C20—C19—C24—C233.9 (11)C81—C82—C83B—C84B121 (4)
C20—C19—C24—C25175.8 (6)C81—C80—C79B—C18160 (4)
C20—C21—C22—C232.6 (12)C81—C80—C79B—C7956 (8)
C20—C21—C22—C36179.1 (7)C81—C80—C79B—C80B132 (4)
C20—C21—C30—C312.5 (13)C81—C80—C79B—C18B170 (4)
C20—C21—C30—C35176.7 (8)C81—C80—C80B—C79B141 (4)
C21—C22—C23—C241.3 (12)C81—C80—C80B—C81B11 (3)
C21—C22—C36—C352.1 (8)C81—C79B—C80B—C8029 (3)
C21—C22—C36—C85116.0 (7)C81—C79B—C80B—C81B4 (3)
C21—C22—C36—C91122.1 (8)C83—C82—C81—C8086.9 (14)
C21—C30—C31—C32176.9 (7)C83—C82—C81—C79B89.3 (17)
C21—C30—C35—C34175.7 (7)C83—C82—C81—C81B34.5 (16)
C21—C30—C35—C363.6 (9)C83—C82—C81B—C81133 (2)
C22—C21—C30—C31178.7 (7)C83—C82—C81B—C80B178 (4)
C22—C21—C30—C352.1 (9)C83—C82—C83B—C8438 (5)
C22—C23—C24—C192.0 (12)C83—C82—C83B—C84B175 (5)
C22—C23—C24—C25177.7 (7)C83—C84—C83B—C8233 (4)
C22—C36—C85—C8657.4 (9)C83—C84—C83B—C84B168 (5)
C22—C36—C91—C9255.7 (10)C84—C83—C81B—C8275 (3)
C23—C22—C36—C35179.9 (8)C84—C83—C81B—C81112 (3)
C23—C22—C36—C8562.0 (11)C84—C83—C83B—C82149 (5)
C23—C22—C36—C9159.9 (11)C84—C83—C83B—C84B127 (24)
C23—C24—C25—N2174.5 (7)C93—C94—C95—C96177.5 (14)
C23—C24—C25—C266.4 (14)C105—C106—C107—C108172 (3)
C24—C19—C20—C212.6 (10)C111—C112—C113—C11480 (3)
C24—C25—C26—C27177.4 (9)C117—C118—C119—C120176.3 (16)
C25—N2—C29—C282.0 (11)C211—C212—C213—C214173 (3)
C25—C26—C27—C281.5 (16)C93B—C94B—C95B—C96B68 (5)
C26—C27—C28—F2179.8 (9)C217—C218—C219—C22055 (4)
C26—C27—C28—C291.6 (15)C205—C206—C207—C208176 (7)
C27—C28—C29—N21.9 (13)C75B—C73—C74—C75A74.7 (13)
C29—N2—C25—C24177.3 (6)C75B—C73—C74—C74B34 (5)
C29—N2—C25—C261.9 (11)C75B—C73—C73B—C18172.5 (15)
C30—C21—C22—C23178.4 (7)C75B—C73—C73B—C79163 (7)
C30—C21—C22—C360.2 (9)C75B—C73—C73B—C74B26 (20)
C30—C31—C32—C331.5 (11)C75B—C73—C73B—C18B172.5 (15)
C30—C35—C36—C223.4 (8)C75B—C73—C74B—C74127 (8)
C30—C35—C36—C85114.4 (7)C75B—C73—C74B—C73B32 (24)
C30—C35—C36—C91124.7 (7)C75B—C74—C75A—C76132.3 (13)
C31—C30—C35—C343.7 (11)C75B—C74—C74B—C73139 (6)
C31—C30—C35—C36177.1 (7)C75B—C74—C74B—C73B136 (5)
C31—C32—C33—C344.0 (12)C75B—C76B—C77B—C78B146 (3)
C32—C33—C34—C352.5 (11)C76B—C75B—C74B—C73172 (5)
C33—C34—C35—C301.3 (11)C76B—C75B—C74B—C7434 (4)
C33—C34—C35—C36179.6 (7)C76B—C75B—C74B—C73B176 (3)
C34—C35—C36—C22175.7 (8)C73B—C18—C73—C74160 (3)
C34—C35—C36—C8566.5 (10)C73B—C18—C73—C74B173 (7)
C34—C35—C36—C9154.4 (11)C73B—C18—C73—C18B0 (6)
C35—C30—C31—C322.3 (11)C73B—C18—C79—C80177.7 (16)
C35—C36—C85—C8653.4 (9)C73B—C18—C79—C79B172 (2)
C35—C36—C91—C9257.2 (9)C73B—C18—C79—C18B170 (3)
C36—C22—C23—C24179.2 (8)C73B—C18—C18B—C4124 (2)
C36—C85—C86—C87178.8 (6)C73B—C18—C18B—C7911 (3)
C36—C91—C92—C93165.7 (9)C73B—C73—C74—C75A61 (5)
C36—C91—C92—C93B176.1 (15)C73B—C73—C74—C75B136 (5)
C37—C38—C39—C400.4 (9)C73B—C73—C74—C74B170 (8)
C37—C38—C39—C48178.2 (6)C73B—C73—C74B—C74159 (17)
C37—C42—C43—N38.8 (8)C73B—C73—C74B—C75B32 (24)
C37—C42—C43—C44164.9 (6)C73B—C79—C80—C81178 (3)
C38—C37—C42—C413.8 (9)C73B—C79—C80—C79B46 (8)
C38—C37—C42—C43178.5 (5)C73B—C79—C80—C80B36 (4)
C38—C39—C40—C411.6 (9)C73B—C79—C79B—C189 (3)
C38—C39—C40—C54177.9 (5)C73B—C79—C79B—C80150 (5)
C38—C39—C48—C491.3 (11)C73B—C79—C79B—C81174 (2)
C38—C39—C48—C53178.0 (6)C73B—C79—C79B—C18B8 (3)
C39—C40—C41—C420.0 (9)C73B—C79—C18B—C497 (2)
C39—C40—C54—C530.6 (7)C73B—C79—C18B—C187 (2)
C39—C40—C54—C97117.0 (6)C74B—C73—C74—C75A108 (5)
C39—C40—C54—C103118.9 (6)C74B—C73—C74—C75B34 (5)
C39—C48—C49—C50179.2 (6)C74B—C73—C73B—C18161 (20)
C39—C48—C53—C52179.4 (5)C74B—C73—C73B—C79137 (19)
C39—C48—C53—C540.3 (7)C74B—C73—C73B—C18B161 (20)
C40—C39—C48—C49179.3 (6)C74B—C74—C75A—C76174.1 (19)
C40—C39—C48—C530.1 (7)C74B—C75B—C76B—C77B176 (3)
C40—C41—C42—C372.7 (9)C74B—C73B—C18B—C461 (3)
C40—C41—C42—C43179.8 (6)C74B—C73B—C18B—C182 (3)
C40—C54—C97—C9861.8 (8)C74B—C73B—C18B—C79167 (3)
C40—C54—C103—C10459.3 (8)C79B—C18—C73—C74167.2 (13)
C41—C40—C54—C53180.0 (6)C79B—C18—C73—C73B7 (3)
C41—C40—C54—C9762.4 (9)C79B—C18—C73—C74B166 (6)
C41—C40—C54—C10361.7 (9)C79B—C18—C73—C18B7 (5)
C41—C42—C43—N3168.8 (5)C79B—C18—C79—C8010 (2)
C41—C42—C43—C4417.5 (10)C79B—C18—C79—C73B172 (2)
C42—C37—C38—C392.2 (9)C79B—C18—C79—C18B2 (3)
C42—C43—C44—C45175.1 (6)C79B—C18—C73B—C73175 (2)
C43—N3—C47—C461.1 (9)C79B—C18—C73B—C793.5 (11)
C43—C44—C45—C460.5 (10)C79B—C18—C73B—C74B173 (2)
C44—C45—C46—F3177.5 (6)C79B—C18—C73B—C18B5 (3)
C44—C45—C46—C472.0 (10)C79B—C18—C18B—C4137 (5)
C45—C46—C47—N31.2 (10)C79B—C18—C18B—C792 (4)
C47—N3—C43—C42176.7 (5)C79B—C18—C18B—C73B14 (7)
C47—N3—C43—C442.6 (9)C79B—C79—C80—C81132 (7)
C48—C39—C40—C41179.9 (5)C79B—C79—C80—C80B11 (7)
C48—C39—C40—C540.4 (7)C79B—C79—C73B—C1813 (4)
C48—C49—C50—C510.6 (9)C79B—C79—C73B—C7340 (10)
C48—C53—C54—C400.6 (7)C79B—C79—C73B—C74B54 (10)
C48—C53—C54—C97118.3 (6)C79B—C79—C73B—C18B10 (4)
C48—C53—C54—C103120.5 (6)C79B—C79—C18B—C478 (3)
C49—C48—C53—C520.0 (9)C79B—C79—C18B—C18178 (3)
C49—C48—C53—C54179.0 (5)C79B—C79—C18B—C73B174 (2)
C49—C50—C51—C521.1 (10)C79B—C80—C81—C82173 (3)
C50—C51—C52—C531.1 (10)C79B—C80—C81—C81B145 (4)
C51—C52—C53—C480.5 (9)C79B—C80—C80B—C81B152 (3)
C51—C52—C53—C54178.3 (6)C79B—C81—C81B—C82139.2 (14)
C52—C53—C54—C40179.5 (6)C79B—C81—C81B—C83180 (2)
C52—C53—C54—C9760.6 (9)C79B—C81—C81B—C80B2.5 (19)
C52—C53—C54—C10360.6 (9)C79B—C80B—C81B—C8242 (4)
C53—C48—C49—C500.0 (9)C79B—C80B—C81B—C814 (3)
C53—C54—C97—C9850.3 (8)C80B—C80—C81—C8251 (2)
C53—C54—C103—C10453.5 (8)C80B—C80—C81—C79B136 (4)
C54—C40—C41—C42179.3 (6)C80B—C80—C81—C81B9 (2)
C54—C97—C98—C99177.4 (7)C80B—C80—C79B—C1868 (7)
C54—C103—C104—C105175.9 (18)C80B—C80—C79B—C79172 (6)
C54—C103—C104—C205173 (4)C80B—C80—C79B—C81132 (4)
C55—C56—C57—C580.9 (11)C80B—C80—C79B—C18B58 (7)
C55—C56—C57—C66178.4 (7)C81B—C82—C81—C8052.4 (15)
C55—C60—C61—N41.0 (10)C81B—C82—C81—C79B54.8 (18)
C55—C60—C61—C62178.3 (8)C81B—C82—C83—C84140 (3)
C56—C55—C60—C592.4 (11)C81B—C82—C83—C83B159 (4)
C56—C55—C60—C61177.0 (6)C81B—C82—C83B—C8316 (3)
C56—C57—C58—C591.0 (12)C81B—C82—C83B—C8422 (7)
C56—C57—C58—C72177.5 (6)C81B—C82—C83B—C84B159 (3)
C56—C57—C66—C671.3 (13)C81B—C83—C84—C83B93 (5)
C56—C57—C66—C71178.7 (7)C81B—C83—C83B—C8225 (4)
C57—C58—C59—C601.2 (12)C81B—C83—C83B—C84124 (4)
C57—C58—C72—C712.4 (8)C81B—C83—C83B—C84B3 (23)
C57—C58—C72—C109118.0 (7)C18B—C4—C5—C6165.0 (11)
C57—C58—C72—C115122.1 (7)C18B—C4—C18—C1780 (2)
C57—C66—C67—C68179.5 (7)C18B—C4—C18—C73159 (2)
C57—C66—C71—C70179.1 (6)C18B—C4—C18—C7935 (2)
C57—C66—C71—C721.0 (8)C18B—C4—C18—C73B122 (3)
C58—C57—C66—C67179.3 (7)C18B—C4—C18—C79B15 (2)
C58—C57—C66—C710.6 (8)C18B—C17—C18—C476 (2)
C58—C59—C60—C550.5 (12)C18B—C17—C18—C73163 (2)
C58—C59—C60—C61178.9 (7)C18B—C17—C18—C7942 (2)
C58—C72—C109—C11061.2 (9)C18B—C17—C18—C73B129 (3)
C58—C72—C115—C11662.4 (9)C18B—C17—C18—C79B19 (2)
C59—C58—C72—C71179.3 (8)C18B—C18—C73—C74160 (5)
C59—C58—C72—C10960.4 (11)C18B—C18—C73—C73B0 (6)
C59—C58—C72—C11559.6 (11)C18B—C18—C73—C74B174 (8)
C59—C60—C61—N4179.6 (7)C18B—C18—C79—C8012 (3)
C59—C60—C61—C621.1 (13)C18B—C18—C79—C73B170 (3)
C60—C55—C56—C572.6 (10)C18B—C18—C79—C79B2 (3)
C60—C61—C62—C63177.9 (8)C18B—C18—C73B—C73180 (3)
C61—N4—C65—C640.7 (10)C18B—C18—C73B—C799 (3)
C61—C62—C63—C640.4 (14)C18B—C18—C73B—C74B178 (3)
C62—C63—C64—F4174.9 (8)C18B—C73—C74—C75A96.1 (12)
C62—C63—C64—C652.7 (14)C18B—C73—C74—C75B170.8 (13)
C63—C64—C65—N43.3 (13)C18B—C73—C74—C74B155 (6)
C65—N4—C61—C60178.4 (6)C18B—C73—C73B—C180.0 (9)
C65—N4—C61—C622.2 (11)C18B—C73—C73B—C7924 (6)
C66—C57—C58—C59179.6 (7)C18B—C73—C73B—C74B161 (20)
C66—C57—C58—C721.9 (9)C18B—C73—C74B—C7446 (10)
C66—C67—C68—C691.0 (10)C18B—C73—C74B—C75B173 (3)
C66—C71—C72—C582.0 (8)C18B—C73—C74B—C73B155 (26)
C66—C71—C72—C109117.6 (7)C18B—C79—C80—C81170.8 (11)
C66—C71—C72—C115120.5 (6)C18B—C79—C80—C79B39 (7)
C67—C66—C71—C701.0 (11)C18B—C79—C80—C80B28 (3)
C67—C66—C71—C72179.1 (6)C18B—C79—C73B—C183.4 (11)
C67—C68—C69—C700.2 (11)C18B—C79—C73B—C7331 (8)
C68—C69—C70—C711.2 (11)C18B—C79—C73B—C74B44 (8)
C69—C70—C71—C661.8 (11)C18B—C79—C79B—C180.6 (9)
C69—C70—C71—C72179.5 (7)C18B—C79—C79B—C80142 (7)
C70—C71—C72—C58179.9 (7)C18B—C79—C79B—C81177.7 (19)
C70—C71—C72—C10960.3 (10)C18B—C73B—C74B—C7320 (21)
C70—C71—C72—C11561.6 (10)C18B—C73B—C74B—C7442 (5)
C71—C66—C67—C680.4 (10)C18B—C73B—C74B—C75B170 (2)
C71—C72—C109—C11052.4 (9)C18B—C79B—C80B—C80148 (4)
C71—C72—C115—C11650.5 (9)C18B—C79B—C80B—C81B179 (3)
C72—C58—C59—C60177.0 (8)C83B—C82—C81—C80141 (4)
C72—C109—C110—C111179.9 (13)C83B—C82—C81—C79B144 (4)
C72—C109—C110—C211169 (2)C83B—C82—C81—C81B89 (5)
C72—C115—C116—C117171.1 (11)C83B—C82—C83—C8419 (3)
C72—C115—C116—C217178 (2)C83B—C82—C83—C81B159 (4)
C82—C81—C81B—C8340.6 (17)C83B—C82—C81B—C81152 (3)
C82—C81—C81B—C80B137 (2)C83B—C82—C81B—C8319 (3)
C82—C83—C84—C83B27 (4)C83B—C82—C81B—C80B159 (3)
C82—C83—C81B—C8137.3 (14)C83B—C83—C81B—C8223 (4)
C82—C83—C83B—C84149 (5)C83B—C83—C81B—C8161 (4)
C82—C83—C83B—C84B22 (20)C1S—C2S—C3S—C4S166 (3)
C85—C36—C91—C92179.6 (7)C2S—C3S—C4S—C5S164 (4)
C85—C86—C87—C88173.5 (7)
Di-µ2-cyanato-bis{bis[9,9-dihexyl-2-(5-methoxypyridin-2-yl)-9H-fluoren-1-yl]iridium} pentane monosolvate (III) top
Crystal data top
[Ir2(C31H38NO)4(NCO)2]·C5H12F(000) = 9552
Mr = 2303.07Dx = 1.335 Mg m3
Monoclinic, P21/cMo Kα radiation, λ = 0.71073 Å
a = 38.976 (6) ÅCell parameters from 5377 reflections
b = 21.615 (3) Åθ = 2.2–25.0°
c = 28.759 (4) ŵ = 2.38 mm1
β = 108.920 (3)°T = 120 K
V = 22920 (6) Å3Plate, yellow
Z = 80.2 × 0.1 × 0.01 mm
Data collection top
Bruker SMART CCD 6000 area detector
diffractometer
40676 independent reflections
Radiation source: sealed X-ray tube19348 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.143
Detector resolution: 5.6 pixels mm-1θmax = 25.3°, θmin = 1.2°
ω scansh = 4246
Absorption correction: multi-scan
(SADABS; Krause et al., 2015)
k = 2325
Tmin = 0.809, Tmax = 1.000l = 3426
95765 measured reflections
Refinement top
Refinement on F2Primary atom site location: dual
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.077Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.185H-atom parameters constrained
S = 0.97 w = 1/[σ2(Fo2) + (0.064P)2]
where P = (Fo2 + 2Fc2)/3
40676 reflections(Δ/σ)max = 0.002
2479 parametersΔρmax = 2.80 e Å3
2600 restraintsΔρmin = 2.20 e Å3
Special details top

Experimental. The data collection nominally covered a full sphere of reciprocal space by a combination of 2 sets of 600 and 344 ω scans, each set at different φ angles and each scan (60 s exposure) covering -0.3° in ω. The crystal to detector distance was 5.84 cm.

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.

Refinement. Extensive disorder of n-hexyl chains. Disordered solvent (presumably pentane) could not be modelled at atomic resolution and was masked.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
Ir10.38516 (2)0.33601 (2)0.61355 (2)0.02057 (11)
Ir20.42702 (2)0.33949 (2)0.73765 (2)0.02300 (12)
O10.4959 (3)0.3018 (5)0.6592 (4)0.070 (3)
O20.3151 (3)0.3372 (8)0.6939 (4)0.141 (7)
O30.4252 (2)0.0935 (4)0.6313 (3)0.040 (2)
O40.3555 (2)0.5731 (4)0.6482 (3)0.042 (2)
O50.3651 (2)0.1113 (4)0.7197 (3)0.040 (2)
O60.4769 (2)0.5511 (4)0.6824 (3)0.044 (2)
N10.3782 (2)0.2425 (4)0.6066 (3)0.021 (2)
N010.4409 (2)0.3274 (4)0.6679 (3)0.02057 (11)
N020.3720 (2)0.3438 (4)0.6830 (3)0.02057 (11)
N20.3876 (2)0.4302 (4)0.6089 (3)0.021 (2)
N30.4246 (2)0.2455 (4)0.7482 (3)0.020 (2)*
N40.4344 (2)0.4315 (4)0.7348 (3)0.027 (2)
C010.4667 (3)0.3152 (6)0.6639 (4)0.035 (3)
C10.3339 (3)0.3342 (5)0.5705 (3)0.012 (2)*
C020.3442 (3)0.3383 (7)0.6887 (4)0.050 (4)
C20.3103 (3)0.3846 (6)0.5509 (4)0.026 (3)
H2A0.3195310.4256050.5552520.032*
C30.2743 (3)0.3747 (5)0.5259 (4)0.023 (2)
C40.2600 (3)0.3155 (5)0.5171 (4)0.025 (2)
C50.2817 (3)0.2643 (5)0.5347 (4)0.030 (3)
H5A0.2720130.2236090.5292000.036*
C60.3187 (3)0.2745 (5)0.5609 (4)0.023 (2)
C70.3442 (3)0.2234 (5)0.5784 (4)0.027 (2)
C80.3381 (3)0.1608 (5)0.5688 (4)0.029 (3)
H80.3145570.1476330.5492320.035*
C90.3640 (3)0.1181 (6)0.5859 (4)0.034 (3)
H90.3588510.0754810.5790180.041*
C100.3988 (3)0.1374 (5)0.6142 (4)0.030 (3)
C110.4048 (3)0.1995 (5)0.6239 (4)0.025 (2)
H110.4283450.2128140.6432300.030*
C120.2450 (3)0.4199 (6)0.5032 (4)0.028 (3)
C130.2458 (3)0.4825 (6)0.5018 (4)0.031 (3)
H130.2677750.5039550.5176260.038*
C140.2148 (3)0.5150 (6)0.4773 (4)0.038 (3)
H140.2151840.5589130.4766010.046*
C150.1827 (3)0.4825 (7)0.4533 (4)0.043 (3)
H150.1614430.5042310.4349820.052*
C160.1822 (3)0.4197 (6)0.4567 (4)0.037 (3)
H160.1602020.3980110.4417660.044*
C170.2132 (3)0.3871 (6)0.4812 (4)0.029 (2)
C180.2193 (3)0.3170 (6)0.4879 (4)0.033 (3)
C190.4062 (3)0.3423 (5)0.5594 (4)0.022 (2)
C200.4160 (3)0.2960 (5)0.5326 (4)0.023 (3)
H60.4094840.2543960.5363810.027*
C210.4349 (3)0.3087 (5)0.5007 (4)0.024 (2)
C220.4436 (3)0.3688 (5)0.4922 (4)0.025 (3)
C230.4341 (3)0.4173 (5)0.5167 (4)0.021 (2)
H230.4396000.4587630.5107470.025*
C240.4161 (3)0.4038 (5)0.5507 (4)0.022 (2)
C250.4033 (3)0.4528 (5)0.5764 (4)0.029 (3)
C260.4040 (3)0.5161 (5)0.5699 (4)0.030 (3)
H260.4158680.5322350.5484510.036*
C270.3879 (3)0.5563 (5)0.5937 (4)0.032 (3)
H270.3882240.5996310.5882210.038*
C280.3712 (3)0.5325 (6)0.6258 (4)0.032 (3)
C290.3724 (3)0.4701 (5)0.6338 (4)0.026 (3)
H290.3623480.4537800.6572980.031*
C300.4487 (3)0.2650 (5)0.4701 (4)0.027 (3)
C310.4461 (3)0.2019 (5)0.4650 (4)0.030 (3)
H310.4340900.1778210.4826570.036*
C320.4618 (3)0.1746 (5)0.4332 (4)0.033 (3)
H320.4608800.1309490.4292880.039*
C330.4786 (3)0.2094 (6)0.4073 (4)0.031 (3)
H330.4889860.1896170.3855550.037*
C340.4808 (3)0.2727 (6)0.4122 (4)0.030 (3)
H340.4923520.2962130.3936750.036*
C350.4659 (3)0.3024 (5)0.4444 (4)0.024 (2)
C360.4645 (3)0.3702 (5)0.4548 (4)0.028 (2)
C370.4775 (3)0.3258 (5)0.7796 (4)0.023 (2)
C380.5062 (3)0.3675 (5)0.7951 (4)0.024 (3)
H380.5014220.4103800.7891040.029*
C390.5422 (3)0.3485 (5)0.8195 (4)0.027 (3)
C400.5496 (3)0.2858 (6)0.8324 (4)0.032 (3)
C410.5223 (3)0.2417 (5)0.8182 (4)0.026 (3)
H410.5273850.1992510.8259010.031*
C420.4867 (3)0.2619 (5)0.7919 (4)0.024 (2)
C430.4565 (3)0.2191 (5)0.7741 (4)0.025 (3)
C440.4576 (3)0.1557 (5)0.7816 (4)0.032 (3)
H440.4799390.1367360.7996690.039*
C450.4273 (3)0.1200 (6)0.7635 (4)0.035 (3)
H450.4283220.0764150.7682760.042*
C460.3947 (3)0.1492 (6)0.7380 (4)0.035 (3)
C470.3936 (3)0.2125 (5)0.7302 (4)0.028 (3)
H470.3714450.2324290.7126090.033*
C480.5759 (3)0.3822 (5)0.8353 (4)0.031 (3)
C490.5827 (3)0.4438 (6)0.8293 (4)0.034 (3)
H490.5634220.4714650.8140450.041*
C500.6191 (3)0.4650 (6)0.8465 (5)0.055 (4)
H500.6244850.5071840.8426080.066*
C510.6465 (4)0.4239 (6)0.8689 (6)0.060 (4)
H510.6709140.4379270.8802390.072*
C520.6391 (4)0.3629 (7)0.8749 (6)0.063 (5)
H520.6582720.3353630.8908610.076*
C530.6042 (3)0.3418 (6)0.8581 (4)0.036 (3)
C540.5897 (3)0.2771 (6)0.8609 (4)0.040 (3)
C550.4075 (3)0.3666 (5)0.7903 (4)0.022 (2)
C560.3929 (3)0.3280 (5)0.8201 (4)0.026 (3)
H560.3957400.2843130.8201990.032*
C570.3743 (3)0.3558 (5)0.8488 (4)0.026 (2)
C580.3706 (3)0.4198 (5)0.8511 (4)0.028 (3)
C590.3866 (3)0.4582 (5)0.8253 (4)0.028 (3)
H590.3855570.5019560.8280330.034*
C600.4043 (3)0.4309 (5)0.7948 (4)0.021 (2)
C610.4215 (3)0.4666 (5)0.7648 (4)0.021 (3)*
C620.4264 (3)0.5304 (5)0.7668 (4)0.032 (3)
H620.4167230.5545980.7871510.038*
C630.4452 (3)0.5591 (6)0.7395 (4)0.043 (3)
H630.4491530.6024940.7413570.051*
C640.4582 (3)0.5223 (6)0.7093 (4)0.031 (3)
C650.4528 (3)0.4596 (6)0.7087 (4)0.029 (3)
H650.4625560.4347670.6887900.035*
C660.3560 (3)0.3267 (5)0.8805 (4)0.025 (2)
C670.3531 (3)0.2654 (6)0.8927 (4)0.035 (3)
H670.3640120.2337250.8794160.042*
C680.3342 (3)0.2509 (6)0.9242 (4)0.039 (3)
H680.3325290.2091120.9333720.047*
C690.3175 (3)0.2976 (7)0.9427 (5)0.048 (3)
H690.3036430.2875150.9633880.058*
C700.3213 (3)0.3579 (6)0.9310 (4)0.036 (3)
H700.3106040.3895050.9446640.043*
C710.3402 (3)0.3740 (5)0.8999 (4)0.032 (3)
C720.3479 (3)0.4374 (5)0.8832 (4)0.035 (3)
C730.1960 (3)0.2896 (6)0.5167 (4)0.033 (3)
H73C0.1701500.2976010.4980150.040*
H73D0.1994200.2441370.5183810.040*
C740.2036 (3)0.3139 (7)0.5688 (4)0.048 (4)
H74C0.2016480.3595600.5675570.057*
H74D0.2289080.3032860.5883540.057*
C750.1782 (4)0.2884 (7)0.5950 (5)0.072 (5)
H75C0.1815870.3135720.6249280.086*
H75D0.1529600.2951940.5732500.086*
C760.1817 (6)0.2208 (8)0.6103 (9)0.157 (10)
H76C0.2042100.2147480.6383290.189*
H76D0.1831700.1948740.5826280.189*
C770.1479 (5)0.2005 (10)0.6255 (7)0.122 (8)
H77C0.1255910.2066710.5971380.147*
H77D0.1499810.1558610.6334960.147*
C780.1446 (7)0.2367 (12)0.6697 (8)0.198 (14)
H78D0.1232650.2222160.6774840.297*
H78E0.1664060.2300560.6981250.297*
H78F0.1420040.2808900.6617500.297*
C790.2109 (3)0.2835 (6)0.4389 (4)0.042 (3)
H79E0.1842880.2839150.4224180.050*
H79F0.2183720.2396980.4455140.050*
C800.2289 (3)0.3098 (6)0.4034 (4)0.040 (3)
H80E0.2165660.3488300.3894500.048*
H80F0.2544580.3198140.4220360.048*
C810.2281 (4)0.2663 (7)0.3616 (4)0.052 (4)
H81E0.2402660.2272440.3757290.063*
H81F0.2024880.2564190.3430960.063*
C820.2460 (4)0.2913 (7)0.3258 (4)0.054 (4)
H82C0.2312800.3261690.3074320.065*
H82D0.2701620.3077240.3447550.065*
C830.2504 (5)0.2441 (9)0.2894 (6)0.100 (7)
H83C0.2261780.2282850.2700120.120*
H83D0.2646760.2088370.3077880.120*
C840.2691 (6)0.2685 (10)0.2538 (7)0.144 (10)
H84D0.2709050.2352130.2315720.216*
H84E0.2549000.3027250.2345680.216*
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