research communications
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
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.
Keywords: crystal structure; OLED; optoelectronic; phosphorescence.
1. Chemical context
Over the two decades since the pioneering work of Baldo et al. (1998), 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; Adeloye, 2019). These complexes are structurally and synthetically versatile. A large contribution of the Ir orbitals to the results in efficient allowing in principle the harvesting of all the electro-generated excitons and a 100% internal 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 80 times lower than fac-Ir(ppy)3 (King et al., 1985).
The mono-iridium complex (I), has shown external (EQE) in devices of 4.8% and of 14 cd A−1, compared to 0.9% and 3 cd A−1 for complex (II), which is nevertheless exceptionally good for its class (M'hamedi et al., 2012). Better results (2.6% and 8 cd A−1) were obtained with complex (III), 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), oxamido and diaryloxamido ligands (Graf et al., 2013; M'hamedi et al., 2017). 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) – a substituent para to the N atom lowers the device efficiencies drastically (M'hamedi et al., 2012).
2. Structural commentary
The mononuclear complex (I) (Fig. 1) 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), 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) 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). The Ir coordination in (I) 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). 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) and tetragonal polymorphs (Berger et al., 2010; Takayasu et al., 2013; Wang et al., 2013).
Complex (II) 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), which crystallized from the same solvents as the chlorobenzene solvates, as well a CH2Cl2/water solvate of IIa (IIa′) (Bettington et al., 2006), all form isomorphous orthorhombic crystals (space group Fddd) with the crystallographic molecular symmetry 222. Notably, the analogue of (II) 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), 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). The molecular geometry of (II) (Fig. 3), 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) or 8.26 (3)° (IIc) along the Cl⋯Cl vector. In (II), 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) [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) have the same configuration: either ΔΔ or ΛΛ, the crystal being racemic. The n-hexyl chains of the ligands show complicated disorder (Fig. 4), being superimposed upon a pentane molecule of crystallization with a partial (ca 30%) occupancy.
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], may seem propitious to intramolecular π–π 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): 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) (Fig. 5) crystallized as a pentane monosolvate in a centrosymmetric monoclinic structure with two molecules per Like (II), (III) crystallized as a racemate; the molecule has no 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) with non-substituted (IIIa) or 4-fluorinated (IIIb) pyridyl rings (M'hamedi et al., 2012) gave non-solvated chiral crystals (space group P21), which were isomorphous and contained one independent molecule each. The precision of structure (III) 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), 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) and especially to (IIc), in each independent molecule one pair of pyridyl rings shows substantial π–π 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), 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.
In fact, for such diiridium complexes with monoatomic bridges, both metal centres have to adopt the same 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). Thus, the molecule of (IV) (Fig. 7) is crystallographically centrosymmetric, i.e. meso. As in complexes (II) and (III), the Ir atoms in (IV) 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).
Recently, we prepared and characterized two close analogues of (IV), which proved efficient as dopants in phosphorescent organic light-emitting devices (M'hamedi et al., 2017), 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), 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). It is noteworthy that both (IVb) and (V), like (IV), are meso (ΔΛ) 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 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 π–π 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). The structure of (IV) is also devoid of any π–π stacking; the contacts between all aromatic systems, whether ppy moieties, mesityl substituents or chlorobenzene molecules of crystallization, are of edge-to-face (`π–σ') type.
4. Database survey
The Cambridge Crystallographic Database (CSD, version 5.40, including updates up to August 2019; Groom et al., 2016) 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).
Of the four structures of fac-Ir(ppy)3 present in the CSD, KAVJOH is the trigonal polymorph (Breu et al., 2005), KAVJOH01 (Berger et al., 2010) and KAVJOH03 (Takayasu et al., 2013) refer to the same tetragonal form (space group 421c) at 100 and 193 K, respectively, whereas KAVJOH02 (Wang et al., 2013) is probably the latter structure solved in a wrong (4).
5. Synthesis and crystallization
Complexes (I), (II) and (III) were synthesized as described elsewhere (M'hamedi et al., 2012), viz. (I) and (II) by the reaction of the corresponding fluorenylpyridine with Ir(acac)3 or IrCl3, respectively, (III) by reaction of the methoxy-substituted analogue of (II) (i.e. di-chloro-bridged complex) with Bu4N+NCO−. All three complexes were recrystallized from the mixed solvents chlorobenzene/pentane.
Complex (IV) was prepared following the previous procedure for the synthesis of diiridium(III) complexes with bridging oxamidato ligands (M'hamedi et al., 2017): 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) (200 mg, 0.128 mmol) in THF (15 ml) gave a product that was purified by over silica gel, eluting with dichloromethane (saturated with K2CO3 and 2% Et3N) to give (IV) 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 .
details are summarized in Table 1In structure (I), 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), 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), 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). 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), 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. 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
https://doi.org/10.1107/S2056989020001784/hb7885sup1.cif
contains datablocks I, II, III, IV, global. DOI:Structure factors: contains datablock I. DOI: https://doi.org/10.1107/S2056989020001784/hb7885Isup2.hkl
Structure factors: contains datablock II. DOI: https://doi.org/10.1107/S2056989020001784/hb7885IIsup3.hkl
Structure factors: contains datablock III. DOI: https://doi.org/10.1107/S2056989020001784/hb7885IIIsup4.hkl
Structure factors: contains datablock IV. DOI: https://doi.org/10.1107/S2056989020001784/hb7885IVsup5.hkl
Supporting information file. DOI: https://doi.org/10.1107/S2056989020001784/hb7885Isup6.cdx
Supporting information file. DOI: https://doi.org/10.1107/S2056989020001784/hb7885IIsup7.cdx
Supporting information file. DOI: https://doi.org/10.1107/S2056989020001784/hb7885IIIsup8.cdx
Supporting information file. DOI: https://doi.org/10.1107/S2056989020001784/hb7885IVsup9.cdx
Data collection: SMART (Bruker, 2001) for (I), (II), (III); APEX3 (Bruker, 2016) for (IV). Cell
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).[Ir(C31H38NO)3]·C5H12 | Z = 2 |
Mr = 1586.21 | F(000) = 1672 |
Triclinic, P1 | Dx = 1.262 Mg m−3 |
a = 16.4880 (5) Å | Mo Kα radiation, λ = 0.71073 Å |
b = 17.0003 (5) Å | Cell parameters from 9920 reflections |
c = 17.0288 (5) Å | θ = 2.4–26.4° |
α = 91.9252 (12)° | µ = 1.65 mm−1 |
β = 97.8137 (12)° | T = 120 K |
γ = 117.3489 (11)° | Block, yellow |
V = 4175.2 (3) Å3 | 0.11 × 0.07 × 0.04 mm |
Bruker SMART CCD 6000 diffractometer | 19128 independent reflections |
Radiation source: sealed X-ray tube | 13949 reflections with I > 2σ(I) |
Parallel,graphite monochromator | Rint = 0.071 |
Detector resolution: 5.6 pixels mm-1 | θmax = 27.5°, θmin = 1.2° |
ω scans | h = −21→21 |
Absorption correction: multi-scan (SADABS; Krause et al., 2015) | k = −22→22 |
Tmin = 0.803, Tmax = 0.850 | l = −22→22 |
46917 measured reflections |
Refinement on F2 | 1114 restraints |
Least-squares matrix: full | Hydrogen site location: mixed |
R[F2 > 2σ(F2)] = 0.042 | H-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 reflections | Δρmax = 1.73 e Å−3 |
1358 parameters | Δρmin = −0.85 e Å−3 |
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 |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Ir | 0.31386 (2) | 0.66708 (2) | 0.41146 (2) | 0.01857 (4) | |
O2 | 0.13331 (19) | 0.60982 (18) | 0.66372 (15) | 0.0417 (7) | |
N1 | 0.36370 (19) | 0.7927 (2) | 0.47826 (16) | 0.0199 (7) | |
N2 | 0.21147 (18) | 0.59240 (19) | 0.48141 (16) | 0.0171 (6) | |
C7 | 0.3206 (2) | 0.8412 (3) | 0.4527 (2) | 0.0247 (8) | |
C8 | 0.3470 (2) | 0.9236 (3) | 0.4933 (2) | 0.0332 (10) | |
H8 | 0.315976 | 0.956674 | 0.475663 | 0.040* | |
C9 | 0.4172 (2) | 0.9587 (3) | 0.5587 (2) | 0.0279 (9) | |
H9 | 0.435109 | 1.015300 | 0.586099 | 0.033* | |
C10 | 0.4604 (2) | 0.9088 (3) | 0.5834 (2) | 0.0314 (9) | |
C11 | 0.4323 (2) | 0.8266 (2) | 0.5417 (2) | 0.0274 (9) | |
H11 | 0.462678 | 0.792825 | 0.558575 | 0.033* | |
C19 | 0.2515 (2) | 0.5464 (2) | 0.3469 (2) | 0.0215 (8) | |
C20 | 0.2749 (2) | 0.5202 (3) | 0.2775 (2) | 0.0264 (8) | |
H20 | 0.325118 | 0.562731 | 0.255432 | 0.032* | |
C21 | 0.2255 (3) | 0.4334 (3) | 0.2407 (2) | 0.0308 (9) | |
C22 | 0.1493 (3) | 0.3698 (3) | 0.2695 (2) | 0.0381 (10) | |
C23 | 0.1240 (2) | 0.3930 (3) | 0.3370 (2) | 0.0361 (10) | |
H23 | 0.072209 | 0.350170 | 0.357125 | 0.043* | |
C24 | 0.1752 (2) | 0.4793 (2) | 0.3762 (2) | 0.0237 (8) | |
C25 | 0.1543 (2) | 0.5059 (2) | 0.4501 (2) | 0.0193 (7) | |
C26 | 0.0853 (2) | 0.4518 (2) | 0.4915 (2) | 0.0241 (8) | |
H26 | 0.044333 | 0.392169 | 0.469197 | 0.029* | |
C27 | 0.0751 (2) | 0.4820 (2) | 0.5630 (2) | 0.0238 (8) | |
H27 | 0.028585 | 0.443697 | 0.591056 | 0.029* | |
C28 | 0.1344 (3) | 0.5694 (2) | 0.5937 (2) | 0.0235 (8) | |
C29 | 0.2009 (2) | 0.6224 (2) | 0.55021 (19) | 0.0203 (8) | |
H29 | 0.240932 | 0.682756 | 0.570954 | 0.024* | |
C30 | 0.2415 (3) | 0.3895 (3) | 0.1730 (2) | 0.0333 (9) | |
C31 | 0.3118 (3) | 0.4221 (3) | 0.1271 (2) | 0.0375 (10) | |
H31 | 0.357650 | 0.482873 | 0.135077 | 0.045* | |
C32 | 0.3126 (3) | 0.3625 (3) | 0.0698 (2) | 0.0446 (12) | |
H32 | 0.359715 | 0.383465 | 0.037724 | 0.054* | |
C33 | 0.2469 (3) | 0.2742 (3) | 0.0580 (2) | 0.0477 (12) | |
H33 | 0.250002 | 0.234826 | 0.018991 | 0.057* | |
C34 | 0.1762 (3) | 0.2424 (3) | 0.1028 (2) | 0.0430 (11) | |
H34 | 0.130227 | 0.181637 | 0.093934 | 0.052* | |
C35 | 0.1742 (3) | 0.3005 (3) | 0.1605 (2) | 0.0377 (10) | |
C36 | 0.1066 (3) | 0.2798 (3) | 0.2189 (3) | 0.0441 (11) | |
C67 | 0.0931 (3) | 1.0219 (3) | −0.0702 (3) | 0.0469 (12) | |
H67A | 0.059846 | 0.981690 | −0.119432 | 0.070* | 0.5 |
H67B | 0.144946 | 1.076060 | −0.082482 | 0.070* | 0.5 |
H67C | 0.050716 | 1.037630 | −0.046762 | 0.070* | 0.5 |
H67D | 0.045886 | 0.985100 | −0.116102 | 0.070* | 0.5 |
H67E | 0.139036 | 1.076500 | −0.087852 | 0.070* | 0.5 |
H67F | 0.063606 | 1.037290 | −0.030382 | 0.070* | 0.5 |
C68 | 0.0762 (3) | 0.5530 (3) | 0.7158 (2) | 0.0499 (13) | |
H68A | 0.010813 | 0.529120 | 0.691859 | 0.075* | |
H68B | 0.088056 | 0.587280 | 0.767255 | 0.075* | |
H68C | 0.090669 | 0.503698 | 0.723869 | 0.075* | |
C75 | 0.1016 (3) | 0.2037 (3) | 0.2673 (3) | 0.0473 (12) | |
H75A | 0.076496 | 0.148649 | 0.230131 | 0.057* | |
H75B | 0.056836 | 0.193699 | 0.303961 | 0.057* | |
C76 | 0.1918 (3) | 0.2166 (3) | 0.3164 (3) | 0.0440 (12) | |
H76A | 0.237510 | 0.227415 | 0.280549 | 0.053* | |
H76B | 0.216390 | 0.270365 | 0.355089 | 0.053* | |
O1 | 0.5212 (7) | 0.9382 (8) | 0.6548 (6) | 0.030 (2) | 0.5 |
C1 | 0.2209 (6) | 0.7022 (5) | 0.3565 (5) | 0.0169 (11)* | 0.5 |
C2 | 0.1481 (5) | 0.6589 (6) | 0.2929 (5) | 0.0171 (11)* | 0.5 |
H2 | 0.132963 | 0.600682 | 0.271090 | 0.020* | 0.5 |
C3 | 0.0975 (5) | 0.7001 (5) | 0.2611 (4) | 0.0143 (18)* | 0.5 |
C4 | 0.1153 (5) | 0.7841 (5) | 0.2928 (4) | 0.0179 (16)* | 0.5 |
C5 | 0.1847 (5) | 0.8282 (5) | 0.3568 (4) | 0.0170 (16)* | 0.5 |
H5 | 0.197133 | 0.885457 | 0.379083 | 0.020* | 0.5 |
C6 | 0.2368 (5) | 0.7866 (5) | 0.3899 (4) | 0.0146 (19)* | 0.5 |
C12 | 0.0208 (5) | 0.6692 (5) | 0.1928 (4) | 0.0177 (19)* | 0.5 |
C13 | −0.0233 (6) | 0.5908 (6) | 0.1417 (5) | 0.0215 (12)* | 0.5 |
H13 | −0.005164 | 0.545589 | 0.148270 | 0.026* | 0.5 |
C14 | −0.0937 (6) | 0.5791 (6) | 0.0814 (5) | 0.0220 (12)* | 0.5 |
H14 | −0.126014 | 0.524478 | 0.047708 | 0.026* | 0.5 |
C15 | −0.1180 (6) | 0.6469 (5) | 0.0693 (5) | 0.025 (2)* | 0.5 |
H15 | −0.170229 | 0.635552 | 0.030328 | 0.030* | 0.5 |
C16 | −0.0749 (5) | 0.7244 (5) | 0.1199 (4) | 0.0204 (17)* | 0.5 |
H16 | −0.092159 | 0.770173 | 0.112675 | 0.025* | 0.5 |
C17 | −0.0054 (5) | 0.7359 (5) | 0.1821 (4) | 0.0196 (16)* | 0.5 |
C18 | 0.0503 (5) | 0.8155 (5) | 0.2457 (5) | 0.0155 (16) | 0.5 |
C55 | 0.5425 (8) | 1.0169 (9) | 0.7041 (7) | 0.029 (3) | 0.5 |
H55A | 0.569555 | 1.068714 | 0.674356 | 0.043* | 0.5 |
H55B | 0.586821 | 1.023926 | 0.751723 | 0.043* | 0.5 |
H55C | 0.485599 | 1.012279 | 0.719937 | 0.043* | 0.5 |
C56 | −0.0105 (6) | 0.8302 (6) | 0.2995 (5) | 0.0164 (18) | 0.5 |
H56A | −0.046493 | 0.855852 | 0.268975 | 0.020* | 0.5 |
H56B | 0.030757 | 0.874492 | 0.345076 | 0.020* | 0.5 |
C57 | −0.0772 (5) | 0.7467 (5) | 0.3321 (5) | 0.0207 (16) | 0.5 |
H57A | −0.125993 | 0.706548 | 0.287690 | 0.025* | 0.5 |
H57B | −0.043343 | 0.714948 | 0.354620 | 0.025* | 0.5 |
C58 | −0.1226 (5) | 0.7682 (5) | 0.3964 (4) | 0.0243 (16) | 0.5 |
H58A | −0.072599 | 0.813072 | 0.437373 | 0.029* | 0.5 |
H58B | −0.159139 | 0.796432 | 0.371733 | 0.029* | 0.5 |
C59 | −0.1837 (8) | 0.6938 (7) | 0.4382 (6) | 0.033 (2) | 0.5 |
H59A | −0.148403 | 0.664144 | 0.462273 | 0.039* | 0.5 |
H59B | −0.202253 | 0.718134 | 0.482033 | 0.039* | 0.5 |
C60 | −0.2756 (6) | 0.6198 (5) | 0.3798 (4) | 0.0272 (17) | 0.5 |
H60A | −0.294383 | 0.650373 | 0.338183 | 0.033* | 0.5 |
H60B | −0.326133 | 0.594073 | 0.411543 | 0.033* | 0.5 |
C61 | −0.2663 (5) | 0.5447 (5) | 0.3399 (4) | 0.0271 (17) | 0.5 |
H61A | −0.253114 | 0.510742 | 0.380440 | 0.041* | 0.5 |
H61B | −0.215474 | 0.569153 | 0.309228 | 0.041* | 0.5 |
H61C | −0.324225 | 0.505468 | 0.303913 | 0.041* | 0.5 |
C62 | 0.1071 (5) | 0.9027 (6) | 0.2087 (5) | 0.0211 (17) | 0.5 |
H62A | 0.144851 | 0.950717 | 0.252725 | 0.025* | 0.5 |
H62B | 0.063441 | 0.919887 | 0.177735 | 0.025* | 0.5 |
C63 | 0.1717 (6) | 0.8980 (6) | 0.1551 (6) | 0.026 (2) | 0.5 |
H63A | 0.210984 | 0.874685 | 0.184062 | 0.031* | 0.5 |
H63B | 0.133554 | 0.854905 | 0.107832 | 0.031* | 0.5 |
C64 | 0.2333 (5) | 0.9862 (5) | 0.1264 (5) | 0.0309 (18) | 0.5 |
H64A | 0.269725 | 1.029477 | 0.174036 | 0.037* | 0.5 |
H64B | 0.277655 | 0.977667 | 0.097966 | 0.037* | 0.5 |
C65 | 0.1846 (6) | 1.0276 (6) | 0.0722 (5) | 0.031 (2) | 0.5 |
H65A | 0.231777 | 1.086562 | 0.061309 | 0.037* | 0.5 |
H65B | 0.141057 | 1.037312 | 0.100839 | 0.037* | 0.5 |
C66 | 0.1328 (13) | 0.9721 (13) | −0.0070 (7) | 0.037 (3) | 0.5 |
H66A | 0.173953 | 0.954937 | −0.032029 | 0.044* | 0.5 |
H66B | 0.079943 | 0.916637 | 0.003621 | 0.044* | 0.5 |
C69 | −0.0006 (6) | 0.2390 (6) | 0.1885 (6) | 0.0221 (16) | 0.5 |
H69A | −0.033745 | 0.235853 | 0.233445 | 0.026* | 0.5 |
H69B | −0.025685 | 0.178243 | 0.160815 | 0.026* | 0.5 |
C70 | −0.0110 (8) | 0.3013 (7) | 0.1311 (7) | 0.026 (2) | 0.5 |
H70A | 0.019842 | 0.362440 | 0.159028 | 0.031* | 0.5 |
H70B | 0.021482 | 0.301800 | 0.086078 | 0.031* | 0.5 |
C71 | −0.1113 (5) | 0.2761 (6) | 0.0978 (5) | 0.0272 (18) | 0.5 |
H71A | −0.144306 | 0.212378 | 0.076447 | 0.033* | 0.5 |
H71B | −0.141306 | 0.283668 | 0.141947 | 0.033* | 0.5 |
C72 | −0.1224 (9) | 0.3302 (7) | 0.0331 (9) | 0.030 (3) | 0.5 |
H72A | −0.084753 | 0.394031 | 0.053396 | 0.036* | 0.5 |
H72B | −0.096263 | 0.318871 | −0.012414 | 0.036* | 0.5 |
C73 | −0.2200 (5) | 0.3136 (6) | 0.0028 (5) | 0.036 (2) | 0.5 |
H73A | −0.260510 | 0.248566 | −0.008842 | 0.044* | 0.5 |
H73B | −0.242470 | 0.335676 | 0.045218 | 0.044* | 0.5 |
C74 | −0.2285 (11) | 0.3576 (9) | −0.0708 (8) | 0.038 (3) | 0.5 |
H74A | −0.185485 | 0.421548 | −0.060777 | 0.057* | 0.5 |
H74B | −0.292076 | 0.348574 | −0.084530 | 0.057* | 0.5 |
H74C | −0.213449 | 0.331304 | −0.115111 | 0.057* | 0.5 |
O1B | 0.5424 (7) | 0.9298 (8) | 0.6356 (6) | 0.025 (2) | 0.5 |
C1B | 0.2381 (6) | 0.7177 (5) | 0.3512 (5) | 0.0169 (11)* | 0.5 |
C2B | 0.1680 (5) | 0.6738 (6) | 0.2846 (5) | 0.0171 (11)* | 0.5 |
H2B | 0.152520 | 0.614587 | 0.265781 | 0.020* | 0.5 |
C3B | 0.1205 (5) | 0.7151 (5) | 0.2456 (5) | 0.020 (2)* | 0.5 |
C4B | 0.1434 (5) | 0.8031 (5) | 0.2701 (4) | 0.0184 (16)* | 0.5 |
C5B | 0.2109 (5) | 0.8491 (5) | 0.3350 (4) | 0.0177 (16)* | 0.5 |
H5B | 0.226039 | 0.908583 | 0.352689 | 0.021* | 0.5 |
C6B | 0.2578 (5) | 0.8070 (5) | 0.3752 (4) | 0.0160 (19)* | 0.5 |
C12B | 0.0443 (5) | 0.6823 (5) | 0.1773 (4) | 0.0175 (19)* | 0.5 |
C13B | −0.0040 (6) | 0.5995 (6) | 0.1330 (5) | 0.0215 (12)* | 0.5 |
H13B | 0.010432 | 0.552751 | 0.145305 | 0.026* | 0.5 |
C14B | −0.0738 (6) | 0.5861 (6) | 0.0706 (5) | 0.0220 (12)* | 0.5 |
H14B | −0.107655 | 0.529471 | 0.040006 | 0.026* | 0.5 |
C15B | −0.0950 (6) | 0.6540 (5) | 0.0521 (5) | 0.025 (2)* | 0.5 |
H15B | −0.136999 | 0.645873 | 0.004675 | 0.030* | 0.5 |
C16B | −0.0460 (5) | 0.7378 (5) | 0.0956 (4) | 0.0230 (18)* | 0.5 |
H16B | −0.060562 | 0.784464 | 0.083121 | 0.028* | 0.5 |
C17B | 0.0236 (5) | 0.7511 (5) | 0.1579 (4) | 0.0205 (17)* | 0.5 |
C18B | 0.0841 (6) | 0.8351 (6) | 0.2160 (5) | 0.0178 (16) | 0.5 |
C55B | 0.5691 (9) | 1.0092 (10) | 0.6860 (8) | 0.033 (3) | 0.5 |
H55D | 0.578707 | 1.058122 | 0.653395 | 0.050* | 0.5 |
H55E | 0.626794 | 1.023909 | 0.722320 | 0.050* | 0.5 |
H55F | 0.520208 | 1.000070 | 0.717056 | 0.050* | 0.5 |
C56B | 0.0236 (5) | 0.8604 (5) | 0.2619 (5) | 0.0220 (16) | 0.5 |
H56C | −0.007242 | 0.886308 | 0.225153 | 0.026* | 0.5 |
H56D | 0.064988 | 0.907698 | 0.305463 | 0.026* | 0.5 |
C57B | −0.0505 (7) | 0.7856 (7) | 0.2983 (6) | 0.027 (2) | 0.5 |
H57C | −0.019962 | 0.762480 | 0.338476 | 0.033* | 0.5 |
H57D | −0.089972 | 0.736280 | 0.255766 | 0.033* | 0.5 |
C58B | −0.1111 (5) | 0.8154 (6) | 0.3369 (5) | 0.0355 (19) | 0.5 |
H58C | −0.076800 | 0.847879 | 0.389922 | 0.043* | 0.5 |
H58D | −0.122650 | 0.857489 | 0.304392 | 0.043* | 0.5 |
C59B | −0.2033 (6) | 0.7399 (6) | 0.3489 (6) | 0.047 (2) | 0.5 |
H59C | −0.237676 | 0.708910 | 0.295467 | 0.057* | 0.5 |
H59D | −0.238896 | 0.766730 | 0.370417 | 0.057* | 0.5 |
C60B | −0.2043 (8) | 0.6693 (8) | 0.4012 (6) | 0.041 (2) | 0.5 |
H60C | −0.160963 | 0.648931 | 0.385238 | 0.049* | 0.5 |
H60D | −0.267022 | 0.617431 | 0.391178 | 0.049* | 0.5 |
C61B | −0.1804 (9) | 0.6953 (9) | 0.4853 (6) | 0.073 (4) | 0.5 |
H61D | −0.117047 | 0.744537 | 0.497883 | 0.110* | 0.5 |
H61E | −0.184227 | 0.644638 | 0.513323 | 0.110* | 0.5 |
H61F | −0.223434 | 0.714699 | 0.502326 | 0.110* | 0.5 |
C62B | 0.1432 (6) | 0.9140 (6) | 0.1734 (5) | 0.0202 (18) | 0.5 |
H62C | 0.102303 | 0.935198 | 0.144108 | 0.024* | 0.5 |
H62D | 0.188153 | 0.962828 | 0.214268 | 0.024* | 0.5 |
C63B | 0.1968 (6) | 0.8964 (5) | 0.1156 (5) | 0.0254 (18) | 0.5 |
H63C | 0.234716 | 0.871229 | 0.143561 | 0.030* | 0.5 |
H63D | 0.151956 | 0.851099 | 0.071991 | 0.030* | 0.5 |
C64B | 0.2598 (5) | 0.9790 (5) | 0.0780 (5) | 0.0308 (18) | 0.5 |
H64C | 0.289624 | 0.961161 | 0.039218 | 0.037* | 0.5 |
H64D | 0.309514 | 1.021191 | 0.120848 | 0.037* | 0.5 |
C65B | 0.2108 (6) | 1.0274 (6) | 0.0359 (5) | 0.0289 (19) | 0.5 |
H65C | 0.257721 | 1.082126 | 0.017999 | 0.035* | 0.5 |
H65D | 0.181690 | 1.045795 | 0.074859 | 0.035* | 0.5 |
C66B | 0.1374 (11) | 0.9732 (12) | −0.0360 (6) | 0.033 (3) | 0.5 |
H66C | 0.166512 | 0.956997 | −0.076448 | 0.040* | 0.5 |
H66D | 0.090461 | 0.917377 | −0.019475 | 0.040* | 0.5 |
C69B | 0.0147 (7) | 0.2678 (6) | 0.1625 (6) | 0.0221 (16) | 0.5 |
H69C | −0.034115 | 0.248401 | 0.196286 | 0.026* | 0.5 |
H69D | −0.003135 | 0.216261 | 0.122856 | 0.026* | 0.5 |
C70B | 0.0043 (8) | 0.3373 (7) | 0.1153 (7) | 0.025 (2) | 0.5 |
H70C | 0.002530 | 0.382285 | 0.152440 | 0.030* | 0.5 |
H70D | 0.058910 | 0.367905 | 0.088820 | 0.030* | 0.5 |
C71B | −0.0838 (6) | 0.2970 (6) | 0.0528 (6) | 0.034 (2) | 0.5 |
H71C | −0.135504 | 0.253261 | 0.076851 | 0.041* | 0.5 |
H71D | −0.074584 | 0.264181 | 0.008681 | 0.041* | 0.5 |
C72B | −0.1113 (9) | 0.3634 (7) | 0.0184 (8) | 0.029 (3) | 0.5 |
H72C | −0.129388 | 0.390013 | 0.060897 | 0.035* | 0.5 |
H72D | −0.056838 | 0.411873 | 0.001107 | 0.035* | 0.5 |
C73B | −0.1905 (6) | 0.3241 (6) | −0.0518 (6) | 0.040 (2) | 0.5 |
H73C | −0.173227 | 0.295604 | −0.093581 | 0.048* | 0.5 |
H73D | −0.245497 | 0.276924 | −0.033991 | 0.048* | 0.5 |
C74B | −0.2172 (11) | 0.3911 (10) | −0.0890 (10) | 0.051 (4) | 0.5 |
H74D | −0.163553 | 0.437699 | −0.107678 | 0.077* | 0.5 |
H74E | −0.237310 | 0.418021 | −0.049181 | 0.077* | 0.5 |
H74F | −0.267920 | 0.360532 | −0.134245 | 0.077* | 0.5 |
C77B | 0.1690 (6) | 0.1365 (6) | 0.3585 (6) | 0.0401 (15)* | 0.5 |
H77A | 0.123784 | 0.129850 | 0.393728 | 0.048* | 0.5 |
H77B | 0.142844 | 0.082120 | 0.320328 | 0.048* | 0.5 |
C78B | 0.2593 (5) | 0.1520 (5) | 0.4077 (5) | 0.0308 (18) | 0.5 |
H78A | 0.300010 | 0.143052 | 0.374782 | 0.037* | 0.5 |
H78B | 0.291960 | 0.214492 | 0.432702 | 0.037* | 0.5 |
C79B | 0.2398 (5) | 0.0900 (5) | 0.4717 (4) | 0.0275 (17) | 0.5 |
H79A | 0.211373 | 0.027844 | 0.446620 | 0.033* | 0.5 |
H79B | 0.194793 | 0.095774 | 0.501250 | 0.033* | 0.5 |
C80B | 0.3265 (5) | 0.1095 (5) | 0.5296 (4) | 0.0283 (17) | 0.5 |
H80A | 0.310832 | 0.067892 | 0.570280 | 0.042* | 0.5 |
H80B | 0.354182 | 0.170702 | 0.555290 | 0.042* | 0.5 |
H80C | 0.370772 | 0.102762 | 0.500630 | 0.042* | 0.5 |
O3B | 0.4563 (4) | 0.5453 (5) | 0.6547 (3) | 0.0266 (14) | 0.5 |
N3B | 0.4196 (6) | 0.6481 (7) | 0.4829 (4) | 0.0153 (17) | 0.5 |
C37B | 0.4226 (4) | 0.7280 (5) | 0.3517 (4) | 0.0203 (12)* | 0.5 |
C38B | 0.4236 (5) | 0.7644 (5) | 0.2778 (4) | 0.0161 (11)* | 0.5 |
H38B | 0.368830 | 0.764924 | 0.252550 | 0.019* | 0.5 |
C39B | 0.5013 (6) | 0.7967 (5) | 0.2408 (4) | 0.0154 (16) | 0.5 |
C40B | 0.5830 (5) | 0.7975 (5) | 0.2773 (4) | 0.0216 (15) | 0.5 |
C41B | 0.5878 (4) | 0.7664 (5) | 0.3501 (4) | 0.0213 (15) | 0.5 |
H41B | 0.643577 | 0.767955 | 0.375566 | 0.026* | 0.5 |
C42B | 0.5086 (4) | 0.7313 (5) | 0.3860 (4) | 0.0178 (15) | 0.5 |
C43B | 0.5044 (4) | 0.6867 (5) | 0.4584 (4) | 0.0186 (15) | 0.5 |
C44B | 0.5790 (5) | 0.6809 (5) | 0.5045 (4) | 0.0242 (16) | 0.5 |
H44B | 0.638532 | 0.710291 | 0.489759 | 0.029* | 0.5 |
C45B | 0.5672 (5) | 0.6343 (5) | 0.5697 (4) | 0.0242 (16) | 0.5 |
H45B | 0.617500 | 0.629227 | 0.599087 | 0.029* | 0.5 |
C46B | 0.4804 (5) | 0.5942 (5) | 0.5919 (5) | 0.0195 (17) | 0.5 |
C47B | 0.4092 (9) | 0.6039 (11) | 0.5468 (6) | 0.015 (2) | 0.5 |
H47B | 0.350230 | 0.578082 | 0.563000 | 0.018* | 0.5 |
C48B | 0.5136 (5) | 0.8269 (5) | 0.1618 (4) | 0.0202 (15) | 0.5 |
C49B | 0.4543 (5) | 0.8379 (5) | 0.1032 (5) | 0.0270 (18) | 0.5 |
H49B | 0.395309 | 0.828774 | 0.112526 | 0.032* | 0.5 |
C50B | 0.4822 (6) | 0.8619 (5) | 0.0297 (5) | 0.0315 (18) | 0.5 |
H50B | 0.440859 | 0.867579 | −0.011559 | 0.038* | 0.5 |
C51B | 0.5689 (6) | 0.8771 (6) | 0.0171 (5) | 0.029 (2) | 0.5 |
H51B | 0.586879 | 0.893595 | −0.033006 | 0.034* | 0.5 |
C52B | 0.6305 (5) | 0.8698 (5) | 0.0765 (4) | 0.0278 (16) | 0.5 |
H52B | 0.690364 | 0.881281 | 0.067503 | 0.033* | 0.5 |
C53B | 0.6020 (6) | 0.8443 (5) | 0.1496 (5) | 0.0208 (17) | 0.5 |
C54B | 0.6573 (5) | 0.8318 (6) | 0.2229 (4) | 0.0251 (17) | 0.5 |
C81B | 0.5305 (5) | 0.5406 (5) | 0.7067 (5) | 0.0302 (18) | 0.5 |
H81A | 0.561443 | 0.516516 | 0.675463 | 0.045* | 0.5 |
H81B | 0.505113 | 0.501641 | 0.747820 | 0.045* | 0.5 |
H81C | 0.575410 | 0.600399 | 0.732060 | 0.045* | 0.5 |
C82B | 0.7418 (5) | 0.9207 (6) | 0.2596 (5) | 0.0337 (19) | 0.5 |
H82A | 0.789131 | 0.935908 | 0.224666 | 0.040* | 0.5 |
H82B | 0.768811 | 0.911908 | 0.312006 | 0.040* | 0.5 |
C83B | 0.7246 (6) | 1.0012 (6) | 0.2705 (7) | 0.060 (3) | 0.5 |
H83A | 0.719013 | 1.024677 | 0.218771 | 0.072* | 0.5 |
H83B | 0.665563 | 0.982337 | 0.290781 | 0.072* | 0.5 |
C84B | 0.8105 (8) | 1.0763 (6) | 0.3214 (6) | 0.0469 (17)* | 0.5 |
H84A | 0.826644 | 1.050521 | 0.368550 | 0.056* | 0.5 |
H84B | 0.861453 | 1.093154 | 0.290279 | 0.056* | 0.5 |
C85B | 0.8124 (6) | 1.1531 (6) | 0.3490 (6) | 0.062 (2) | 0.5 |
H85A | 0.759439 | 1.137729 | 0.377472 | 0.075* | 0.5 |
H85B | 0.803096 | 1.183469 | 0.302657 | 0.075* | 0.5 |
C86B | 0.9014 (6) | 1.2189 (7) | 0.4050 (6) | 0.065 (4) | 0.5 |
H86A | 0.952000 | 1.206470 | 0.393914 | 0.077* | 0.5 |
H86B | 0.917007 | 1.279617 | 0.390707 | 0.077* | 0.5 |
C87B | 0.9015 (7) | 1.2201 (7) | 0.4931 (6) | 0.051 (3)* | 0.5 |
H87A | 0.962267 | 1.264918 | 0.521503 | 0.077* | 0.5 |
H87B | 0.853601 | 1.234770 | 0.506076 | 0.077* | 0.5 |
H87C | 0.888757 | 1.161284 | 0.509298 | 0.077* | 0.5 |
C88B | 0.6922 (4) | 0.7651 (4) | 0.2036 (4) | 0.0244 (15) | 0.5 |
H88A | 0.732655 | 0.788386 | 0.162970 | 0.029* | 0.5 |
H88B | 0.731412 | 0.763530 | 0.252368 | 0.029* | 0.5 |
C89B | 0.6200 (4) | 0.6700 (4) | 0.1734 (4) | 0.0250 (16) | 0.5 |
H89A | 0.584336 | 0.642911 | 0.216253 | 0.030* | 0.5 |
H89B | 0.576196 | 0.670753 | 0.127859 | 0.030* | 0.5 |
C90B | 0.6619 (5) | 0.6128 (4) | 0.1472 (4) | 0.0266 (16) | 0.5 |
H90A | 0.704821 | 0.611408 | 0.193171 | 0.032* | 0.5 |
H90B | 0.698829 | 0.640972 | 0.105372 | 0.032* | 0.5 |
C91B | 0.5911 (6) | 0.5174 (5) | 0.1149 (5) | 0.0317 (19) | 0.5 |
H91A | 0.546491 | 0.519429 | 0.070865 | 0.038* | 0.5 |
H91B | 0.555992 | 0.489037 | 0.157768 | 0.038* | 0.5 |
C92B | 0.6295 (6) | 0.4570 (6) | 0.0840 (7) | 0.036 (3)* | 0.5 |
H92A | 0.640372 | 0.421610 | 0.125230 | 0.043* | 0.5 |
H92B | 0.686523 | 0.490678 | 0.061281 | 0.043* | 0.5 |
C93B | 0.5381 (6) | 0.3960 (7) | 0.0148 (6) | 0.051 (3)* | 0.5 |
H93A | 0.548316 | 0.351049 | −0.013533 | 0.076* | 0.5 |
H93B | 0.483131 | 0.366264 | 0.040056 | 0.076* | 0.5 |
H93C | 0.528639 | 0.434370 | −0.023004 | 0.076* | 0.5 |
O3 | 0.4887 (4) | 0.5455 (5) | 0.6272 (4) | 0.0284 (15) | 0.5 |
N3 | 0.4178 (6) | 0.6324 (7) | 0.4594 (4) | 0.0153 (17) | 0.5 |
C37 | 0.3989 (5) | 0.7153 (5) | 0.3322 (4) | 0.0203 (12)* | 0.5 |
C38 | 0.3904 (5) | 0.7632 (5) | 0.2700 (4) | 0.0161 (11)* | 0.5 |
H38 | 0.341517 | 0.778631 | 0.263000 | 0.019* | 0.5 |
C39 | 0.4543 (6) | 0.7897 (5) | 0.2188 (4) | 0.0209 (17) | 0.5 |
C40 | 0.5260 (5) | 0.7670 (5) | 0.2275 (4) | 0.0204 (16) | 0.5 |
C41 | 0.5384 (4) | 0.7209 (5) | 0.2894 (4) | 0.0208 (15) | 0.5 |
H41 | 0.587333 | 0.705502 | 0.295040 | 0.025* | 0.5 |
C42 | 0.4747 (5) | 0.6960 (5) | 0.3431 (4) | 0.0173 (14) | 0.5 |
C43 | 0.4854 (5) | 0.6533 (5) | 0.4129 (4) | 0.0181 (14) | 0.5 |
C44 | 0.5582 (5) | 0.6344 (4) | 0.4404 (4) | 0.0239 (16) | 0.5 |
H44 | 0.605667 | 0.647729 | 0.409205 | 0.029* | 0.5 |
C45 | 0.5635 (4) | 0.5983 (5) | 0.5103 (4) | 0.0241 (16) | 0.5 |
H45 | 0.613042 | 0.585522 | 0.527217 | 0.029* | 0.5 |
C46 | 0.4947 (5) | 0.5799 (5) | 0.5561 (5) | 0.0218 (17) | 0.5 |
C47 | 0.4214 (8) | 0.5972 (11) | 0.5268 (6) | 0.015 (2) | 0.5 |
H47 | 0.372680 | 0.583088 | 0.556641 | 0.018* | 0.5 |
C48 | 0.4614 (6) | 0.8414 (5) | 0.1507 (5) | 0.0233 (16) | 0.5 |
C49 | 0.4061 (5) | 0.8780 (5) | 0.1178 (4) | 0.0266 (16) | 0.5 |
H49 | 0.353932 | 0.871422 | 0.140212 | 0.032* | 0.5 |
C50 | 0.4281 (5) | 0.9235 (5) | 0.0512 (4) | 0.0342 (19) | 0.5 |
H50 | 0.391705 | 0.949851 | 0.028882 | 0.041* | 0.5 |
C51 | 0.5024 (6) | 0.9311 (6) | 0.0174 (5) | 0.039 (2) | 0.5 |
H51 | 0.514559 | 0.960452 | −0.029407 | 0.047* | 0.5 |
C52 | 0.5591 (7) | 0.8965 (6) | 0.0502 (5) | 0.033 (2) | 0.5 |
H52 | 0.611670 | 0.904167 | 0.027881 | 0.039* | 0.5 |
C53 | 0.5369 (5) | 0.8498 (5) | 0.1175 (4) | 0.0264 (16) | 0.5 |
C54 | 0.5846 (6) | 0.8017 (5) | 0.1604 (5) | 0.0263 (19) | 0.5 |
C77 | 0.1921 (7) | 0.1391 (6) | 0.3640 (6) | 0.0401 (15)* | 0.5 |
H77C | 0.253618 | 0.162721 | 0.398219 | 0.048* | 0.5 |
H77D | 0.187368 | 0.092651 | 0.324339 | 0.048* | 0.5 |
C78 | 0.1176 (5) | 0.0914 (5) | 0.4170 (4) | 0.0337 (19) | 0.5 |
H78C | 0.115246 | 0.138561 | 0.450828 | 0.040* | 0.5 |
H78D | 0.055446 | 0.057902 | 0.383688 | 0.040* | 0.5 |
C79 | 0.1253 (6) | 0.0283 (5) | 0.4738 (5) | 0.038 (2) | 0.5 |
H79C | 0.126868 | −0.021226 | 0.443002 | 0.045* | 0.5 |
H79D | 0.184598 | 0.059944 | 0.511462 | 0.045* | 0.5 |
C80 | 0.0469 (6) | −0.0102 (5) | 0.5218 (5) | 0.044 (2) | 0.5 |
H80D | 0.056426 | −0.050667 | 0.557161 | 0.067* | 0.5 |
H80E | −0.012194 | −0.043207 | 0.485261 | 0.067* | 0.5 |
H80F | 0.045656 | 0.038103 | 0.553821 | 0.067* | 0.5 |
C81 | 0.5628 (5) | 0.5273 (6) | 0.6592 (5) | 0.0313 (19) | 0.5 |
H81D | 0.571389 | 0.490655 | 0.618836 | 0.047* | 0.5 |
H81E | 0.547522 | 0.495383 | 0.706319 | 0.047* | 0.5 |
H81F | 0.620121 | 0.583582 | 0.674322 | 0.047* | 0.5 |
C82 | 0.6861 (6) | 0.8635 (5) | 0.1949 (5) | 0.0267 (18) | 0.5 |
H82C | 0.721792 | 0.880255 | 0.150456 | 0.032* | 0.5 |
H82D | 0.710102 | 0.830445 | 0.229276 | 0.032* | 0.5 |
C83 | 0.7042 (6) | 0.9493 (6) | 0.2439 (5) | 0.0306 (19) | 0.5 |
H83C | 0.655252 | 0.933809 | 0.277212 | 0.037* | 0.5 |
H83D | 0.697772 | 0.990339 | 0.206622 | 0.037* | 0.5 |
C84 | 0.7963 (5) | 0.9979 (5) | 0.2971 (5) | 0.0322 (18) | 0.5 |
H84C | 0.845698 | 1.009560 | 0.265094 | 0.039* | 0.5 |
H84D | 0.800868 | 0.959530 | 0.338174 | 0.039* | 0.5 |
C85 | 0.8107 (8) | 1.0832 (7) | 0.3467 (6) | 0.0469 (17)* | 0.5 |
H85C | 0.817687 | 1.128705 | 0.309655 | 0.056* | 0.5 |
H85D | 0.753272 | 1.068576 | 0.368507 | 0.056* | 0.5 |
C86 | 0.8878 (6) | 1.1235 (7) | 0.4122 (6) | 0.062 (2) | 0.5 |
H86C | 0.947447 | 1.133222 | 0.397195 | 0.075* | 0.5 |
H86D | 0.873237 | 1.080411 | 0.452375 | 0.075* | 0.5 |
C87 | 0.8989 (7) | 1.2109 (6) | 0.4505 (6) | 0.033 (2)* | 0.5 |
H87D | 0.948489 | 1.232209 | 0.497038 | 0.050* | 0.5 |
H87E | 0.841098 | 1.202179 | 0.467408 | 0.050* | 0.5 |
H87F | 0.915488 | 1.255119 | 0.412038 | 0.050* | 0.5 |
C88 | 0.5749 (5) | 0.7239 (5) | 0.1035 (5) | 0.0364 (19) | 0.5 |
H88C | 0.597295 | 0.687537 | 0.134619 | 0.044* | 0.5 |
H88D | 0.615643 | 0.749069 | 0.063407 | 0.044* | 0.5 |
C89 | 0.4748 (6) | 0.6618 (6) | 0.0588 (5) | 0.059 (3) | 0.5 |
H89C | 0.435865 | 0.686623 | 0.077068 | 0.071* | 0.5 |
H89D | 0.455698 | 0.604103 | 0.081208 | 0.071* | 0.5 |
C90 | 0.4392 (7) | 0.6358 (6) | −0.0397 (5) | 0.053 (3) | 0.5 |
H90C | 0.421884 | 0.680460 | −0.061158 | 0.064* | 0.5 |
H90D | 0.491393 | 0.639404 | −0.064770 | 0.064* | 0.5 |
C91 | 0.3645 (8) | 0.5518 (8) | −0.0610 (7) | 0.059 (4)* | 0.5 |
H91C | 0.306475 | 0.556601 | −0.065533 | 0.071* | 0.5 |
H91D | 0.364286 | 0.513718 | −0.018242 | 0.071* | 0.5 |
C92 | 0.3659 (8) | 0.5083 (8) | −0.1374 (6) | 0.075 (4) | 0.5 |
H92C | 0.382291 | 0.460083 | −0.126286 | 0.090* | 0.5 |
H92D | 0.414164 | 0.552478 | −0.164243 | 0.090* | 0.5 |
C93 | 0.2739 (7) | 0.4699 (8) | −0.1920 (6) | 0.088 (4) | 0.5 |
H93D | 0.277605 | 0.441860 | −0.241621 | 0.132* | 0.5 |
H93E | 0.226155 | 0.425312 | −0.165960 | 0.132* | 0.5 |
H93F | 0.258014 | 0.517666 | −0.203900 | 0.132* | 0.5 |
C1S | 0.5936 (4) | 0.7728 (5) | 0.7767 (4) | 0.109 (3) | |
H1SA | 0.614669 | 0.740856 | 0.742590 | 0.164* | 0.5 |
H1SB | 0.627082 | 0.836747 | 0.772014 | 0.164* | 0.5 |
H1SC | 0.605520 | 0.762116 | 0.832268 | 0.164* | 0.5 |
H1SD | 0.648018 | 0.821263 | 0.810209 | 0.164* | 0.5 |
H1SE | 0.585660 | 0.715442 | 0.793472 | 0.164* | 0.5 |
H1SF | 0.602180 | 0.775334 | 0.720862 | 0.164* | 0.5 |
C2S | 0.4895 (6) | 0.7393 (8) | 0.7505 (7) | 0.082 (3)* | 0.5 |
H2SA | 0.455162 | 0.674596 | 0.754765 | 0.098* | 0.5 |
H2SB | 0.476792 | 0.749459 | 0.694323 | 0.098* | 0.5 |
C3S | 0.4571 (8) | 0.7912 (8) | 0.8059 (7) | 0.085 (3)* | 0.5 |
H3SA | 0.481237 | 0.790797 | 0.862303 | 0.102* | 0.5 |
H3SB | 0.483162 | 0.853996 | 0.794146 | 0.102* | 0.5 |
C4S | 0.3505 (8) | 0.7492 (8) | 0.7937 (9) | 0.091 (3)* | 0.5 |
H4SA | 0.323615 | 0.710164 | 0.835075 | 0.109* | 0.5 |
H4SB | 0.320263 | 0.716914 | 0.739857 | 0.109* | 0.5 |
C5S | 0.3494 (10) | 0.8403 (8) | 0.8045 (9) | 0.113 (5)* | 0.5 |
H5SA | 0.285182 | 0.829826 | 0.798957 | 0.170* | 0.5 |
H5SB | 0.382827 | 0.870760 | 0.857631 | 0.170* | 0.5 |
H5SC | 0.379525 | 0.877409 | 0.763835 | 0.170* | 0.5 |
C2S' | 0.5081 (6) | 0.7825 (8) | 0.7854 (8) | 0.082 (3)* | 0.5 |
H2SC | 0.508701 | 0.784907 | 0.843616 | 0.098* | 0.5 |
H2SD | 0.524942 | 0.843787 | 0.772231 | 0.098* | 0.5 |
C3S' | 0.4089 (7) | 0.7323 (8) | 0.7516 (7) | 0.085 (3)* | 0.5 |
H3SC | 0.383172 | 0.674290 | 0.773778 | 0.102* | 0.5 |
H3SD | 0.403005 | 0.719763 | 0.693299 | 0.102* | 0.5 |
C4S' | 0.3490 (9) | 0.7767 (9) | 0.7658 (7) | 0.091 (3)* | 0.5 |
H4SC | 0.296460 | 0.752759 | 0.720705 | 0.109* | 0.5 |
H4SD | 0.386565 | 0.840719 | 0.760183 | 0.109* | 0.5 |
C5S' | 0.3070 (11) | 0.7726 (12) | 0.8421 (8) | 0.131 (6)* | 0.5 |
H5SD | 0.271446 | 0.805677 | 0.837885 | 0.196* | 0.5 |
H5SE | 0.265961 | 0.710282 | 0.848592 | 0.196* | 0.5 |
H5SF | 0.356891 | 0.799047 | 0.888432 | 0.196* | 0.5 |
U11 | U22 | U33 | U12 | U13 | U23 | |
Ir | 0.01876 (7) | 0.02774 (8) | 0.01489 (7) | 0.01543 (6) | 0.00330 (5) | 0.00433 (5) |
O2 | 0.0472 (18) | 0.0385 (17) | 0.0263 (15) | 0.0056 (15) | 0.0214 (13) | −0.0042 (13) |
N1 | 0.0156 (15) | 0.0277 (18) | 0.0157 (15) | 0.0092 (14) | 0.0029 (12) | 0.0063 (13) |
N2 | 0.0195 (15) | 0.0244 (16) | 0.0123 (14) | 0.0139 (14) | 0.0049 (12) | 0.0003 (12) |
C7 | 0.0248 (19) | 0.039 (2) | 0.0167 (18) | 0.0224 (19) | −0.0030 (15) | −0.0062 (16) |
C8 | 0.028 (2) | 0.045 (3) | 0.033 (2) | 0.026 (2) | −0.0075 (17) | −0.0136 (19) |
C9 | 0.023 (2) | 0.032 (2) | 0.0201 (19) | 0.0065 (18) | 0.0027 (15) | −0.0057 (16) |
C10 | 0.020 (2) | 0.030 (2) | 0.024 (2) | −0.0027 (18) | −0.0071 (15) | 0.0046 (16) |
C11 | 0.0175 (19) | 0.026 (2) | 0.028 (2) | 0.0024 (17) | −0.0027 (15) | 0.0098 (16) |
C19 | 0.0201 (18) | 0.035 (2) | 0.0184 (18) | 0.0224 (18) | −0.0021 (14) | −0.0003 (16) |
C20 | 0.028 (2) | 0.046 (2) | 0.0166 (18) | 0.0281 (19) | −0.0011 (15) | 0.0010 (17) |
C21 | 0.025 (2) | 0.055 (3) | 0.0185 (19) | 0.029 (2) | −0.0100 (15) | −0.0135 (18) |
C22 | 0.020 (2) | 0.053 (3) | 0.037 (2) | 0.020 (2) | −0.0084 (17) | −0.026 (2) |
C23 | 0.0130 (18) | 0.045 (3) | 0.041 (2) | 0.0080 (19) | 0.0016 (17) | −0.020 (2) |
C24 | 0.0152 (17) | 0.034 (2) | 0.0220 (19) | 0.0139 (17) | −0.0037 (14) | −0.0100 (16) |
C25 | 0.0172 (17) | 0.0212 (19) | 0.0207 (18) | 0.0117 (16) | −0.0020 (14) | −0.0039 (14) |
C26 | 0.0211 (19) | 0.023 (2) | 0.028 (2) | 0.0114 (17) | 0.0007 (15) | −0.0008 (16) |
C27 | 0.024 (2) | 0.024 (2) | 0.0231 (19) | 0.0107 (17) | 0.0070 (16) | 0.0076 (16) |
C28 | 0.029 (2) | 0.027 (2) | 0.0169 (18) | 0.0143 (18) | 0.0054 (15) | 0.0028 (15) |
C29 | 0.0207 (18) | 0.022 (2) | 0.0182 (18) | 0.0115 (16) | −0.0001 (14) | −0.0012 (15) |
C30 | 0.038 (2) | 0.062 (3) | 0.0181 (19) | 0.043 (2) | −0.0084 (16) | −0.0099 (18) |
C31 | 0.057 (3) | 0.062 (3) | 0.019 (2) | 0.050 (2) | 0.0031 (18) | 0.0022 (19) |
C32 | 0.084 (3) | 0.069 (3) | 0.020 (2) | 0.066 (3) | 0.016 (2) | 0.013 (2) |
C33 | 0.088 (4) | 0.074 (3) | 0.021 (2) | 0.074 (3) | 0.003 (2) | −0.001 (2) |
C34 | 0.054 (3) | 0.064 (3) | 0.025 (2) | 0.046 (3) | −0.0112 (19) | −0.017 (2) |
C35 | 0.036 (2) | 0.064 (3) | 0.024 (2) | 0.038 (2) | −0.0114 (17) | −0.0190 (19) |
C36 | 0.023 (2) | 0.058 (3) | 0.047 (3) | 0.022 (2) | −0.0090 (18) | −0.035 (2) |
C67 | 0.038 (3) | 0.051 (3) | 0.045 (3) | 0.015 (2) | 0.008 (2) | 0.012 (2) |
C68 | 0.051 (3) | 0.060 (3) | 0.025 (2) | 0.009 (3) | 0.023 (2) | 0.002 (2) |
C75 | 0.022 (2) | 0.050 (3) | 0.053 (3) | 0.007 (2) | 0.0010 (19) | −0.032 (2) |
C76 | 0.025 (2) | 0.035 (3) | 0.066 (3) | 0.011 (2) | 0.008 (2) | −0.019 (2) |
O1 | 0.032 (5) | 0.027 (4) | 0.028 (5) | 0.016 (4) | −0.009 (3) | −0.011 (3) |
C18 | 0.013 (4) | 0.015 (4) | 0.019 (4) | 0.008 (3) | 0.000 (3) | −0.001 (3) |
C55 | 0.029 (6) | 0.022 (5) | 0.023 (6) | 0.007 (5) | −0.012 (4) | −0.011 (4) |
C56 | 0.015 (5) | 0.016 (5) | 0.020 (4) | 0.009 (4) | 0.002 (3) | 0.004 (4) |
C57 | 0.015 (4) | 0.017 (4) | 0.028 (4) | 0.006 (3) | 0.002 (3) | 0.004 (3) |
C58 | 0.026 (4) | 0.026 (4) | 0.019 (4) | 0.012 (3) | −0.001 (3) | −0.004 (3) |
C59 | 0.055 (6) | 0.040 (5) | 0.009 (5) | 0.030 (4) | −0.002 (5) | −0.002 (4) |
C60 | 0.030 (4) | 0.025 (4) | 0.024 (4) | 0.011 (4) | 0.005 (3) | 0.004 (3) |
C61 | 0.028 (4) | 0.022 (4) | 0.031 (4) | 0.010 (4) | 0.006 (3) | 0.008 (3) |
C62 | 0.015 (4) | 0.024 (5) | 0.026 (4) | 0.009 (4) | 0.007 (3) | 0.009 (4) |
C63 | 0.027 (5) | 0.026 (5) | 0.036 (6) | 0.017 (4) | 0.016 (4) | 0.009 (4) |
C64 | 0.025 (4) | 0.032 (5) | 0.037 (5) | 0.011 (4) | 0.011 (4) | 0.014 (4) |
C65 | 0.037 (5) | 0.023 (5) | 0.029 (5) | 0.010 (4) | 0.012 (4) | 0.014 (4) |
C66 | 0.045 (7) | 0.037 (6) | 0.035 (6) | 0.025 (6) | 0.012 (6) | 0.005 (6) |
C69 | 0.015 (3) | 0.007 (5) | 0.036 (5) | 0.000 (3) | 0.002 (3) | −0.006 (3) |
C70 | 0.020 (5) | 0.023 (7) | 0.031 (6) | 0.008 (5) | 0.000 (4) | −0.002 (4) |
C71 | 0.024 (4) | 0.031 (5) | 0.025 (4) | 0.013 (4) | −0.001 (3) | −0.007 (4) |
C72 | 0.023 (5) | 0.020 (7) | 0.041 (6) | 0.009 (5) | −0.004 (4) | −0.003 (5) |
C73 | 0.027 (4) | 0.048 (6) | 0.034 (5) | 0.019 (4) | 0.000 (4) | 0.000 (4) |
C74 | 0.033 (6) | 0.032 (8) | 0.033 (6) | 0.008 (6) | −0.015 (5) | −0.005 (5) |
O1B | 0.026 (4) | 0.024 (4) | 0.021 (4) | 0.011 (3) | −0.009 (3) | −0.008 (3) |
C18B | 0.017 (4) | 0.018 (5) | 0.020 (4) | 0.010 (4) | −0.001 (3) | 0.003 (3) |
C55B | 0.033 (7) | 0.026 (6) | 0.033 (7) | 0.009 (5) | −0.003 (5) | −0.008 (4) |
C56B | 0.028 (4) | 0.029 (5) | 0.015 (4) | 0.019 (4) | −0.001 (3) | −0.001 (3) |
C57B | 0.025 (6) | 0.027 (6) | 0.033 (5) | 0.015 (5) | 0.006 (4) | 0.002 (5) |
C58B | 0.030 (4) | 0.045 (5) | 0.041 (5) | 0.025 (4) | 0.007 (4) | −0.002 (4) |
C59B | 0.055 (5) | 0.055 (6) | 0.060 (6) | 0.041 (5) | 0.038 (5) | 0.027 (5) |
C60B | 0.046 (6) | 0.049 (7) | 0.038 (6) | 0.032 (5) | 0.008 (5) | 0.010 (5) |
C61B | 0.112 (10) | 0.115 (11) | 0.037 (6) | 0.094 (9) | 0.003 (7) | 0.006 (7) |
C62B | 0.021 (5) | 0.020 (4) | 0.022 (5) | 0.012 (4) | −0.001 (3) | 0.002 (4) |
C63B | 0.026 (4) | 0.026 (4) | 0.031 (5) | 0.017 (4) | 0.005 (3) | 0.008 (4) |
C64B | 0.023 (4) | 0.028 (4) | 0.037 (5) | 0.008 (4) | 0.006 (3) | 0.009 (4) |
C65B | 0.036 (5) | 0.021 (5) | 0.031 (5) | 0.014 (4) | 0.010 (4) | 0.009 (4) |
C66B | 0.032 (5) | 0.025 (6) | 0.032 (7) | 0.005 (4) | 0.009 (5) | −0.004 (6) |
C69B | 0.015 (3) | 0.007 (5) | 0.036 (5) | 0.000 (3) | 0.002 (3) | −0.006 (3) |
C70B | 0.025 (5) | 0.026 (7) | 0.028 (5) | 0.018 (5) | −0.001 (4) | −0.006 (4) |
C71B | 0.027 (5) | 0.023 (5) | 0.045 (6) | 0.011 (4) | −0.012 (4) | −0.006 (4) |
C72B | 0.026 (5) | 0.020 (7) | 0.037 (6) | 0.012 (5) | −0.008 (4) | −0.005 (5) |
C73B | 0.034 (5) | 0.036 (5) | 0.045 (6) | 0.017 (5) | −0.012 (4) | −0.007 (4) |
C74B | 0.046 (8) | 0.068 (12) | 0.050 (9) | 0.042 (9) | −0.008 (6) | −0.001 (6) |
C78B | 0.034 (5) | 0.026 (4) | 0.038 (5) | 0.019 (4) | 0.007 (4) | 0.012 (3) |
C79B | 0.027 (4) | 0.023 (4) | 0.031 (4) | 0.011 (4) | 0.004 (3) | 0.006 (3) |
C80B | 0.032 (4) | 0.024 (4) | 0.027 (4) | 0.013 (4) | 0.003 (3) | 0.003 (3) |
O3B | 0.026 (4) | 0.037 (4) | 0.021 (3) | 0.018 (3) | 0.002 (2) | 0.009 (3) |
N3B | 0.0166 (16) | 0.016 (4) | 0.014 (4) | 0.009 (2) | 0.001 (2) | −0.002 (3) |
C39B | 0.016 (4) | 0.009 (4) | 0.017 (4) | 0.003 (4) | 0.002 (3) | −0.004 (3) |
C40B | 0.015 (3) | 0.023 (4) | 0.021 (3) | 0.005 (3) | 0.004 (3) | 0.000 (3) |
C41B | 0.013 (3) | 0.028 (4) | 0.022 (3) | 0.010 (3) | −0.002 (3) | 0.000 (3) |
C42B | 0.011 (3) | 0.023 (4) | 0.015 (3) | 0.006 (3) | −0.001 (3) | −0.002 (3) |
C43B | 0.014 (3) | 0.027 (4) | 0.019 (4) | 0.012 (3) | 0.004 (3) | 0.001 (3) |
C44B | 0.016 (3) | 0.037 (5) | 0.021 (4) | 0.014 (3) | 0.003 (3) | 0.004 (3) |
C45B | 0.021 (4) | 0.026 (4) | 0.024 (4) | 0.012 (4) | −0.006 (3) | 0.000 (3) |
C46B | 0.023 (4) | 0.019 (4) | 0.015 (4) | 0.010 (3) | −0.002 (3) | −0.003 (3) |
C47B | 0.017 (4) | 0.016 (5) | 0.012 (5) | 0.009 (4) | 0.000 (3) | −0.003 (4) |
C48B | 0.020 (4) | 0.011 (4) | 0.022 (4) | 0.000 (3) | 0.005 (3) | 0.000 (3) |
C49B | 0.024 (4) | 0.016 (4) | 0.033 (4) | 0.002 (4) | 0.004 (4) | 0.010 (4) |
C50B | 0.034 (5) | 0.027 (5) | 0.031 (4) | 0.013 (4) | 0.003 (4) | 0.012 (4) |
C51B | 0.035 (4) | 0.020 (5) | 0.025 (5) | 0.007 (4) | 0.006 (4) | 0.003 (4) |
C52B | 0.028 (4) | 0.021 (4) | 0.030 (4) | 0.006 (4) | 0.011 (3) | 0.008 (3) |
C53B | 0.021 (4) | 0.013 (4) | 0.022 (3) | 0.002 (4) | 0.004 (3) | 0.001 (3) |
C54B | 0.025 (4) | 0.032 (5) | 0.019 (4) | 0.012 (4) | 0.007 (3) | 0.006 (3) |
C81B | 0.028 (4) | 0.034 (5) | 0.026 (4) | 0.014 (4) | −0.004 (3) | 0.006 (4) |
C82B | 0.014 (4) | 0.040 (5) | 0.035 (5) | 0.003 (4) | 0.008 (3) | −0.007 (4) |
C83B | 0.026 (5) | 0.035 (6) | 0.096 (9) | −0.002 (5) | 0.009 (5) | −0.031 (6) |
C85B | 0.038 (4) | 0.052 (5) | 0.080 (5) | 0.010 (4) | 0.006 (3) | −0.021 (4) |
C86B | 0.030 (5) | 0.062 (7) | 0.063 (7) | −0.012 (5) | 0.022 (5) | −0.039 (6) |
C88B | 0.017 (4) | 0.035 (4) | 0.020 (4) | 0.011 (3) | 0.004 (3) | 0.005 (3) |
C89B | 0.017 (4) | 0.030 (4) | 0.022 (4) | 0.007 (3) | 0.000 (3) | 0.003 (3) |
C90B | 0.026 (4) | 0.032 (4) | 0.024 (4) | 0.014 (3) | 0.009 (3) | 0.007 (3) |
C91B | 0.035 (5) | 0.039 (5) | 0.027 (5) | 0.022 (4) | 0.005 (4) | 0.008 (4) |
O3 | 0.024 (4) | 0.032 (4) | 0.030 (4) | 0.015 (3) | 0.001 (3) | 0.013 (3) |
N3 | 0.0166 (16) | 0.016 (4) | 0.014 (4) | 0.009 (2) | 0.001 (2) | −0.002 (3) |
C39 | 0.021 (4) | 0.017 (4) | 0.016 (4) | 0.004 (4) | −0.004 (3) | −0.006 (3) |
C40 | 0.017 (4) | 0.012 (4) | 0.026 (4) | 0.000 (3) | 0.007 (3) | 0.001 (3) |
C41 | 0.014 (3) | 0.020 (4) | 0.029 (4) | 0.008 (3) | 0.005 (3) | 0.001 (3) |
C42 | 0.012 (4) | 0.018 (4) | 0.017 (4) | 0.004 (3) | −0.001 (3) | 0.000 (3) |
C43 | 0.017 (4) | 0.016 (4) | 0.019 (4) | 0.006 (3) | 0.004 (3) | −0.001 (3) |
C44 | 0.020 (4) | 0.019 (4) | 0.030 (4) | 0.007 (3) | 0.002 (3) | 0.002 (3) |
C45 | 0.016 (4) | 0.025 (4) | 0.032 (4) | 0.013 (3) | −0.005 (3) | 0.001 (3) |
C46 | 0.024 (4) | 0.017 (4) | 0.019 (4) | 0.008 (4) | −0.007 (3) | −0.001 (3) |
C47 | 0.012 (4) | 0.017 (5) | 0.013 (5) | 0.005 (4) | 0.002 (3) | −0.007 (4) |
C48 | 0.026 (4) | 0.017 (4) | 0.021 (4) | 0.005 (3) | 0.006 (4) | 0.002 (3) |
C49 | 0.033 (4) | 0.024 (4) | 0.020 (4) | 0.011 (4) | 0.008 (3) | −0.001 (3) |
C50 | 0.042 (5) | 0.029 (5) | 0.029 (4) | 0.013 (4) | 0.009 (4) | 0.013 (3) |
C51 | 0.052 (5) | 0.044 (6) | 0.022 (4) | 0.021 (5) | 0.013 (4) | 0.011 (4) |
C52 | 0.038 (5) | 0.028 (6) | 0.027 (5) | 0.009 (4) | 0.013 (4) | 0.006 (4) |
C53 | 0.026 (4) | 0.023 (4) | 0.024 (4) | 0.006 (4) | 0.005 (3) | 0.003 (3) |
C54 | 0.027 (4) | 0.024 (5) | 0.028 (4) | 0.010 (4) | 0.011 (3) | 0.003 (3) |
C78 | 0.037 (5) | 0.033 (5) | 0.032 (4) | 0.017 (4) | 0.004 (4) | 0.003 (3) |
C79 | 0.040 (5) | 0.032 (5) | 0.037 (5) | 0.015 (4) | −0.003 (4) | 0.012 (4) |
C80 | 0.054 (6) | 0.024 (5) | 0.049 (6) | 0.013 (4) | 0.007 (4) | 0.011 (4) |
C81 | 0.029 (4) | 0.041 (5) | 0.028 (4) | 0.023 (4) | −0.009 (4) | 0.005 (4) |
C82 | 0.026 (4) | 0.024 (5) | 0.031 (5) | 0.011 (4) | 0.011 (3) | 0.005 (3) |
C83 | 0.024 (4) | 0.029 (5) | 0.037 (5) | 0.008 (4) | 0.012 (4) | 0.003 (4) |
C84 | 0.029 (4) | 0.027 (5) | 0.042 (5) | 0.014 (4) | 0.007 (4) | 0.004 (4) |
C86 | 0.038 (4) | 0.052 (5) | 0.080 (5) | 0.010 (4) | 0.006 (3) | −0.021 (4) |
C88 | 0.037 (4) | 0.031 (4) | 0.036 (4) | 0.008 (4) | 0.022 (4) | 0.000 (3) |
C89 | 0.045 (5) | 0.047 (6) | 0.055 (5) | −0.007 (5) | 0.022 (4) | −0.018 (5) |
C90 | 0.066 (7) | 0.057 (7) | 0.064 (6) | 0.049 (6) | 0.016 (5) | 0.013 (5) |
C92 | 0.072 (8) | 0.070 (9) | 0.053 (7) | 0.008 (7) | 0.011 (6) | 0.006 (7) |
C93 | 0.073 (7) | 0.100 (10) | 0.052 (7) | 0.010 (7) | 0.012 (5) | −0.024 (7) |
C1S | 0.091 (5) | 0.133 (6) | 0.151 (7) | 0.078 (5) | 0.064 (5) | 0.041 (5) |
Ir—N1 | 2.121 (3) | C70B—C71B | 1.526 (13) |
Ir—N2 | 2.135 (3) | C71B—H71C | 0.9900 |
Ir—C19 | 2.020 (4) | C71B—H71D | 0.9901 |
Ir—C1 | 2.017 (7) | C71B—C72B | 1.505 (11) |
Ir—C1B | 2.013 (7) | C72B—H72C | 0.9895 |
Ir—N3B | 2.142 (7) | C72B—H72D | 0.9902 |
Ir—C37B | 2.045 (6) | C72B—C73B | 1.516 (15) |
Ir—N3 | 2.128 (7) | C73B—H73C | 0.9908 |
Ir—C37 | 1.998 (6) | C73B—H73D | 0.9899 |
O2—C28 | 1.362 (4) | C73B—C74B | 1.525 (13) |
O2—C68 | 1.434 (4) | C74B—H74D | 0.9800 |
N1—C7 | 1.362 (4) | C74B—H74E | 0.9800 |
N1—C11 | 1.343 (4) | C74B—H74F | 0.9800 |
N2—C25 | 1.369 (4) | C77B—H77A | 0.9888 |
N2—C29 | 1.327 (4) | C77B—H77B | 0.9899 |
C7—C8 | 1.386 (5) | C77B—C78B | 1.508 (8) |
C7—C6 | 1.505 (7) | C78B—H78A | 0.9898 |
C7—C6B | 1.474 (7) | C78B—H78B | 0.9901 |
C8—H8 | 0.9499 | C78B—C79B | 1.504 (10) |
C8—C9 | 1.380 (5) | C79B—H79A | 0.9898 |
C9—H9 | 0.9502 | C79B—H79B | 0.9899 |
C9—C10 | 1.379 (5) | C79B—C80B | 1.511 (10) |
C10—C11 | 1.386 (5) | C80B—H80A | 0.9805 |
C10—O1 | 1.378 (11) | C80B—H80B | 0.9802 |
C10—O1B | 1.397 (11) | C80B—H80C | 0.9802 |
C11—H11 | 0.9495 | O3B—C46B | 1.366 (9) |
C19—C20 | 1.411 (5) | O3B—C81B | 1.445 (9) |
C19—C24 | 1.421 (5) | N3B—C43B | 1.376 (9) |
C20—H20 | 0.9496 | N3B—C47B | 1.330 (9) |
C20—C21 | 1.389 (5) | C37B—C38B | 1.420 (8) |
C21—C22 | 1.394 (6) | C37B—C42B | 1.434 (8) |
C21—C30 | 1.470 (5) | C38B—H38B | 0.9497 |
C22—C23 | 1.379 (5) | C38B—C39B | 1.392 (9) |
C22—C36 | 1.529 (5) | C39B—C40B | 1.399 (10) |
C23—H23 | 0.9499 | C39B—C48B | 1.462 (9) |
C23—C24 | 1.398 (5) | C40B—C41B | 1.371 (9) |
C24—C25 | 1.460 (5) | C40B—C54B | 1.544 (9) |
C25—C26 | 1.392 (5) | C41B—H41B | 0.9504 |
C26—H26 | 0.9502 | C41B—C42B | 1.399 (8) |
C26—C27 | 1.367 (5) | C42B—C43B | 1.463 (9) |
C27—H27 | 0.9497 | C43B—C44B | 1.411 (8) |
C27—C28 | 1.382 (5) | C44B—H44B | 0.9499 |
C28—C29 | 1.385 (5) | C44B—C45B | 1.368 (9) |
C29—H29 | 0.9506 | C45B—H45B | 0.9499 |
C30—C31 | 1.395 (5) | C45B—C46B | 1.387 (10) |
C30—C35 | 1.391 (6) | C46B—C47B | 1.390 (10) |
C31—H31 | 0.9502 | C47B—H47B | 0.9503 |
C31—C32 | 1.388 (5) | C48B—C49B | 1.380 (10) |
C32—H32 | 0.9500 | C48B—C53B | 1.395 (10) |
C32—C33 | 1.377 (6) | C49B—H49B | 0.9497 |
C33—H33 | 0.9497 | C49B—C50B | 1.399 (10) |
C33—C34 | 1.386 (6) | C50B—H50B | 0.9499 |
C34—H34 | 0.9501 | C50B—C51B | 1.382 (11) |
C34—C35 | 1.385 (5) | C51B—H51B | 0.9497 |
C35—C36 | 1.524 (6) | C51B—C52B | 1.383 (11) |
C36—C75 | 1.534 (6) | C52B—H52B | 0.9500 |
C36—C69 | 1.573 (10) | C52B—C53B | 1.402 (9) |
C36—C69B | 1.603 (11) | C53B—C54B | 1.524 (11) |
C67—H67A | 0.9805 | C54B—C82B | 1.542 (11) |
C67—H67B | 0.9804 | C54B—C88B | 1.534 (9) |
C67—H67C | 0.9797 | C81B—H81A | 0.9800 |
C67—H67D | 0.9803 | C81B—H81B | 0.9800 |
C67—H67E | 0.9801 | C81B—H81C | 0.9800 |
C67—H67F | 0.9798 | C82B—H82A | 0.9899 |
C67—C66 | 1.639 (16) | C82B—H82B | 0.9900 |
C67—C66B | 1.425 (17) | C82B—C83B | 1.531 (13) |
C68—H68A | 0.9800 | C83B—H83A | 0.9897 |
C68—H68B | 0.9800 | C83B—H83B | 0.9898 |
C68—H68C | 0.9800 | C83B—C84B | 1.522 (11) |
C75—H75A | 0.9900 | C84B—H84A | 0.9900 |
C75—H75B | 0.9902 | C84B—H84B | 0.9900 |
C75—C76 | 1.519 (5) | C84B—C85B | 1.357 (11) |
C76—H76A | 0.9899 | C85B—H85A | 0.9900 |
C76—H76B | 0.9899 | C85B—H85B | 0.9900 |
C76—C77B | 1.476 (7) | C85B—C86B | 1.535 (12) |
C76—C77 | 1.572 (7) | C86B—H86A | 0.9900 |
O1—C55 | 1.426 (12) | C86B—H86B | 0.9900 |
C1—C2 | 1.392 (9) | C86B—C87B | 1.499 (13) |
C1—C6 | 1.418 (9) | C87B—H87A | 0.9800 |
C2—H2 | 0.9500 | C87B—H87B | 0.9800 |
C2—C3 | 1.385 (9) | C87B—H87C | 0.9800 |
C3—C4 | 1.392 (8) | C88B—H88A | 0.9900 |
C3—C12 | 1.474 (8) | C88B—H88B | 0.9900 |
C4—C5 | 1.370 (8) | C88B—C89B | 1.519 (8) |
C4—C18 | 1.550 (8) | C89B—H89A | 0.9900 |
C5—H5 | 0.9500 | C89B—H89B | 0.9900 |
C5—C6 | 1.418 (8) | C89B—C90B | 1.515 (8) |
C12—C13 | 1.386 (9) | C90B—H90A | 0.9900 |
C12—C17 | 1.396 (8) | C90B—H90B | 0.9900 |
C13—H13 | 0.9500 | C90B—C91B | 1.524 (9) |
C13—C14 | 1.375 (9) | C91B—H91A | 0.9900 |
C14—H14 | 0.9500 | C91B—H91B | 0.9900 |
C14—C15 | 1.395 (9) | C91B—C92B | 1.544 (10) |
C15—H15 | 0.9502 | C92B—H92A | 0.9900 |
C15—C16 | 1.372 (9) | C92B—H92B | 0.9900 |
C16—H16 | 0.9498 | C92B—C93B | 1.654 (10) |
C16—C17 | 1.387 (8) | C93B—H93A | 0.9800 |
C17—C18 | 1.529 (9) | C93B—H93B | 0.9800 |
C18—C56 | 1.539 (11) | C93B—H93C | 0.9800 |
C18—C62 | 1.555 (10) | O3—C46 | 1.359 (9) |
C55—H55A | 0.9800 | O3—C81 | 1.437 (8) |
C55—H55B | 0.9800 | N3—C43 | 1.375 (9) |
C55—H55C | 0.9800 | N3—C47 | 1.320 (9) |
C56—H56A | 0.9903 | C37—C38 | 1.388 (8) |
C56—H56B | 0.9899 | C37—C42 | 1.422 (9) |
C56—C57 | 1.522 (10) | C38—H38 | 0.9503 |
C57—H57A | 0.9898 | C38—C39 | 1.383 (9) |
C57—H57B | 0.9907 | C39—C40 | 1.394 (10) |
C57—C58 | 1.531 (10) | C39—C48 | 1.463 (9) |
C58—H58A | 0.9898 | C40—C41 | 1.383 (9) |
C58—H58B | 0.9896 | C40—C54 | 1.550 (10) |
C58—C59 | 1.486 (13) | C41—H41 | 0.9505 |
C59—H59A | 0.9897 | C41—C42 | 1.413 (8) |
C59—H59B | 0.9899 | C42—C43 | 1.447 (9) |
C59—C60 | 1.619 (12) | C43—C44 | 1.405 (8) |
C60—H60A | 0.9901 | C44—H44 | 0.9502 |
C60—H60B | 0.9903 | C44—C45 | 1.369 (9) |
C60—C61 | 1.505 (10) | C45—H45 | 0.9495 |
C61—H61A | 0.9800 | C45—C46 | 1.386 (10) |
C61—H61B | 0.9800 | C46—C47 | 1.403 (10) |
C61—H61C | 0.9800 | C47—H47 | 0.9500 |
C62—H62A | 0.9898 | C48—C49 | 1.393 (10) |
C62—H62B | 0.9906 | C48—C53 | 1.386 (10) |
C62—C63 | 1.522 (10) | C49—H49 | 0.9500 |
C63—H63A | 0.9901 | C49—C50 | 1.389 (9) |
C63—H63B | 0.9900 | C50—H50 | 0.9497 |
C63—C64 | 1.517 (11) | C50—C51 | 1.378 (10) |
C64—H64A | 0.9905 | C51—H51 | 0.9501 |
C64—H64B | 0.9900 | C51—C52 | 1.385 (12) |
C64—C65 | 1.535 (11) | C52—H52 | 0.9501 |
C65—H65A | 0.9900 | C52—C53 | 1.410 (10) |
C65—H65B | 0.9899 | C53—C54 | 1.514 (11) |
C65—C66 | 1.516 (15) | C54—C82 | 1.525 (12) |
C66—H66A | 0.9895 | C54—C88 | 1.547 (9) |
C66—H66B | 0.9901 | C77—H77C | 0.9897 |
C69—H69A | 0.9895 | C77—H77D | 0.9900 |
C69—H69B | 0.9900 | C77—C78 | 1.554 (8) |
C69—C70 | 1.516 (11) | C78—H78C | 0.9899 |
C70—H70A | 0.9898 | C78—H78D | 0.9904 |
C70—H70B | 0.9912 | C78—C79 | 1.504 (10) |
C70—C71 | 1.522 (13) | C79—H79C | 0.9899 |
C71—H71A | 0.9904 | C79—H79D | 0.9901 |
C71—H71B | 0.9895 | C79—C80 | 1.522 (11) |
C71—C72 | 1.504 (13) | C80—H80D | 0.9799 |
C72—H72A | 0.9903 | C80—H80E | 0.9802 |
C72—H72B | 0.9897 | C80—H80F | 0.9802 |
C72—C73 | 1.511 (14) | C81—H81D | 0.9800 |
C73—H73A | 0.9898 | C81—H81E | 0.9800 |
C73—H73B | 0.9907 | C81—H81F | 0.9800 |
C73—C74 | 1.503 (13) | C82—H82C | 0.9902 |
C74—H74A | 0.9800 | C82—H82D | 0.9899 |
C74—H74B | 0.9800 | C82—C83 | 1.538 (12) |
C74—H74C | 0.9800 | C83—H83C | 0.9905 |
O1B—C55B | 1.422 (13) | C83—H83D | 0.9900 |
C1B—C2B | 1.405 (9) | C83—C84 | 1.494 (11) |
C1B—C6B | 1.431 (9) | C84—H84C | 0.9905 |
C2B—H2B | 0.9500 | C84—H84D | 0.9902 |
C2B—C3B | 1.394 (9) | C84—C85 | 1.556 (10) |
C3B—C4B | 1.396 (9) | C85—H85C | 0.9900 |
C3B—C12B | 1.468 (9) | C85—H85D | 0.9900 |
C4B—C5B | 1.372 (8) | C85—C86 | 1.447 (11) |
C4B—C18B | 1.543 (9) | C86—H86C | 0.9898 |
C5B—H5B | 0.9497 | C86—H86D | 0.9897 |
C5B—C6B | 1.405 (8) | C86—C87 | 1.524 (13) |
C12B—C13B | 1.385 (9) | C87—H87D | 0.9796 |
C12B—C17B | 1.399 (8) | C87—H87E | 0.9798 |
C13B—H13B | 0.9500 | C87—H87F | 0.9806 |
C13B—C14B | 1.384 (9) | C88—H88C | 0.9900 |
C14B—H14B | 0.9500 | C88—H88D | 0.9900 |
C14B—C15B | 1.387 (9) | C88—C89 | 1.556 (9) |
C15B—H15B | 0.9497 | C89—H89C | 0.9900 |
C15B—C16B | 1.392 (9) | C89—H89D | 0.9900 |
C16B—H16B | 0.9508 | C89—C90 | 1.673 (10) |
C16B—C17B | 1.382 (8) | C90—H90C | 0.9900 |
C17B—C18B | 1.529 (9) | C90—H90D | 0.9900 |
C18B—C56B | 1.541 (10) | C90—C91 | 1.384 (10) |
C18B—C62B | 1.526 (12) | C91—H91C | 0.9900 |
C55B—H55D | 0.9800 | C91—H91D | 0.9900 |
C55B—H55E | 0.9800 | C91—C92 | 1.482 (11) |
C55B—H55F | 0.9800 | C92—H92C | 0.9900 |
C56B—H56C | 0.9904 | C92—H92D | 0.9900 |
C56B—H56D | 0.9900 | C92—C93 | 1.502 (11) |
C56B—C57B | 1.526 (11) | C93—H93D | 0.9800 |
C57B—H57C | 0.9904 | C93—H93E | 0.9800 |
C57B—H57D | 0.9900 | C93—H93F | 0.9800 |
C57B—C58B | 1.520 (11) | C1S—H1SA | 0.9800 |
C58B—H58C | 0.9901 | C1S—H1SB | 0.9800 |
C58B—H58D | 0.9895 | C1S—H1SC | 0.9800 |
C58B—C59B | 1.519 (11) | C1S—H1SD | 0.9800 |
C59B—H59C | 0.9897 | C1S—H1SE | 0.9800 |
C59B—H59D | 0.9899 | C1S—H1SF | 0.9800 |
C59B—C60B | 1.514 (13) | C1S—C2S | 1.531 (6) |
C60B—H60C | 0.9902 | C1S—C2S' | 1.518 (8) |
C60B—H60D | 0.9898 | C2S—H2SA | 0.9900 |
C60B—C61B | 1.430 (13) | C2S—H2SB | 0.9900 |
C61B—H61D | 0.9800 | C2S—C3S | 1.570 (9) |
C61B—H61E | 0.9800 | C3S—H3SA | 0.9900 |
C61B—H61F | 0.9800 | C3S—H3SB | 0.9900 |
C62B—H62C | 0.9892 | C3S—C4S | 1.543 (9) |
C62B—H62D | 0.9892 | C4S—H4SA | 0.9900 |
C62B—C63B | 1.516 (11) | C4S—H4SB | 0.9900 |
C63B—H63C | 0.9901 | C4S—C5S | 1.561 (7) |
C63B—H63D | 0.9902 | C5S—H5SA | 0.9800 |
C63B—C64B | 1.537 (11) | C5S—H5SB | 0.9800 |
C64B—H64C | 0.9908 | C5S—H5SC | 0.9800 |
C64B—H64D | 0.9899 | C2S'—H2SC | 0.9900 |
C64B—C65B | 1.528 (11) | C2S'—H2SD | 0.9900 |
C65B—H65C | 0.9893 | C2S'—C3S' | 1.470 (9) |
C65B—H65D | 0.9902 | C3S'—H3SC | 0.9900 |
C65B—C66B | 1.520 (15) | C3S'—H3SD | 0.9900 |
C66B—H66C | 0.9900 | C3S'—C4S' | 1.530 (7) |
C66B—H66D | 0.9900 | C4S'—H4SC | 0.9900 |
C69B—H69C | 0.9910 | C4S'—H4SD | 0.9900 |
C69B—H69D | 0.9899 | C4S'—C5S' | 1.543 (7) |
C69B—C70B | 1.510 (11) | C5S'—H5SD | 0.9800 |
C70B—H70C | 0.9901 | C5S'—H5SE | 0.9800 |
C70B—H70D | 0.9900 | C5S'—H5SF | 0.9800 |
N1—Ir—N2 | 96.55 (10) | C70B—C69B—H69D | 105.4 |
N1—Ir—N3B | 89.3 (3) | C69B—C70B—H70C | 108.8 |
N1—Ir—N3 | 99.9 (3) | C69B—C70B—H70D | 109.4 |
N2—Ir—N3B | 93.2 (2) | C69B—C70B—C71B | 112.2 (8) |
C19—Ir—N1 | 173.31 (12) | H70C—C70B—H70D | 107.9 |
C19—Ir—N2 | 79.44 (13) | C71B—C70B—H70C | 108.9 |
C19—Ir—N3B | 96.3 (3) | C71B—C70B—H70D | 109.5 |
C19—Ir—C37B | 98.0 (3) | C70B—C71B—H71C | 108.8 |
C19—Ir—N3 | 86.1 (3) | C70B—C71B—H71D | 108.2 |
C1—Ir—N1 | 81.7 (2) | H71C—C71B—H71D | 107.5 |
C1—Ir—N2 | 86.6 (3) | C72B—C71B—C70B | 114.9 (8) |
C1—Ir—C19 | 92.6 (2) | C72B—C71B—H71C | 108.8 |
C1—Ir—N3 | 174.5 (3) | C72B—C71B—H71D | 108.4 |
C1B—Ir—N1 | 77.9 (2) | C71B—C72B—H72C | 108.5 |
C1B—Ir—N2 | 95.1 (3) | C71B—C72B—H72D | 108.9 |
C1B—Ir—C19 | 97.0 (2) | C71B—C72B—C73B | 114.1 (9) |
C1B—Ir—N3B | 165.4 (4) | H72C—C72B—H72D | 107.6 |
C1B—Ir—C37B | 93.8 (3) | C73B—C72B—H72C | 108.8 |
C37B—Ir—N1 | 86.7 (2) | C73B—C72B—H72D | 108.7 |
C37B—Ir—N2 | 171.0 (2) | C72B—C73B—H73C | 108.8 |
C37B—Ir—N3B | 78.4 (3) | C72B—C73B—H73D | 108.7 |
N3—Ir—N2 | 98.4 (2) | C72B—C73B—C74B | 114.8 (10) |
C37—Ir—N1 | 94.3 (2) | H73C—C73B—H73D | 107.6 |
C37—Ir—N2 | 169.1 (2) | C74B—C73B—H73C | 108.2 |
C37—Ir—C19 | 89.6 (3) | C74B—C73B—H73D | 108.6 |
C37—Ir—C1 | 93.6 (3) | C73B—C74B—H74D | 109.5 |
C37—Ir—N3 | 81.0 (3) | C73B—C74B—H74E | 109.5 |
C28—O2—C68 | 116.5 (3) | C73B—C74B—H74F | 109.5 |
C7—N1—Ir | 115.1 (2) | H74D—C74B—H74E | 109.5 |
C11—N1—Ir | 125.8 (2) | H74D—C74B—H74F | 109.5 |
C11—N1—C7 | 119.0 (3) | H74E—C74B—H74F | 109.5 |
C25—N2—Ir | 114.2 (2) | C76—C77B—H77A | 110.6 |
C29—N2—Ir | 126.0 (2) | C76—C77B—H77B | 111.2 |
C29—N2—C25 | 119.8 (3) | C76—C77B—C78B | 105.3 (6) |
N1—C7—C8 | 119.5 (3) | H77A—C77B—H77B | 108.9 |
N1—C7—C6 | 110.9 (4) | C78B—C77B—H77A | 109.9 |
N1—C7—C6B | 115.8 (4) | C78B—C77B—H77B | 110.9 |
C8—C7—C6 | 128.6 (4) | C77B—C78B—H78A | 112.0 |
C8—C7—C6B | 124.1 (4) | C77B—C78B—H78B | 108.2 |
C7—C8—H8 | 119.1 | H78A—C78B—H78B | 108.1 |
C9—C8—C7 | 121.7 (4) | C79B—C78B—C77B | 109.4 (6) |
C9—C8—H8 | 119.3 | C79B—C78B—H78A | 109.6 |
C8—C9—H9 | 121.2 | C79B—C78B—H78B | 109.4 |
C10—C9—C8 | 118.0 (4) | C78B—C79B—H79A | 109.3 |
C10—C9—H9 | 120.9 | C78B—C79B—H79B | 109.0 |
C9—C10—C11 | 119.0 (3) | C78B—C79B—C80B | 112.3 (6) |
C9—C10—O1B | 132.5 (6) | H79A—C79B—H79B | 107.9 |
C11—C10—O1B | 107.4 (5) | C80B—C79B—H79A | 109.1 |
O1—C10—C9 | 117.7 (5) | C80B—C79B—H79B | 109.1 |
O1—C10—C11 | 122.8 (6) | C79B—C80B—H80A | 109.7 |
N1—C11—C10 | 122.8 (3) | C79B—C80B—H80B | 109.4 |
N1—C11—H11 | 118.5 | C79B—C80B—H80C | 109.3 |
C10—C11—H11 | 118.7 | H80A—C80B—H80B | 109.5 |
C20—C19—Ir | 128.2 (3) | H80A—C80B—H80C | 109.5 |
C20—C19—C24 | 116.3 (3) | H80B—C80B—H80C | 109.5 |
C24—C19—Ir | 115.5 (2) | C46B—O3B—C81B | 116.4 (6) |
C19—C20—H20 | 119.5 | C43B—N3B—Ir | 114.8 (5) |
C21—C20—C19 | 121.1 (4) | C47B—N3B—Ir | 125.6 (7) |
C21—C20—H20 | 119.4 | C47B—N3B—C43B | 119.5 (8) |
C20—C21—C22 | 121.2 (3) | C38B—C37B—Ir | 128.5 (5) |
C20—C21—C30 | 130.7 (4) | C38B—C37B—C42B | 114.6 (5) |
C22—C21—C30 | 108.0 (4) | C42B—C37B—Ir | 116.8 (4) |
C21—C22—C36 | 111.4 (3) | C37B—C38B—H38B | 118.5 |
C23—C22—C21 | 119.3 (4) | C39B—C38B—C37B | 121.9 (6) |
C23—C22—C36 | 129.2 (4) | C39B—C38B—H38B | 119.6 |
C22—C23—H23 | 120.0 | C38B—C39B—C40B | 120.6 (6) |
C22—C23—C24 | 119.9 (4) | C38B—C39B—C48B | 130.6 (8) |
C24—C23—H23 | 120.1 | C40B—C39B—C48B | 108.7 (6) |
C19—C24—C25 | 115.9 (3) | C39B—C40B—C54B | 110.9 (6) |
C23—C24—C19 | 122.1 (3) | C41B—C40B—C39B | 120.5 (6) |
C23—C24—C25 | 122.0 (3) | C41B—C40B—C54B | 128.6 (6) |
N2—C25—C24 | 114.9 (3) | C40B—C41B—H41B | 120.7 |
N2—C25—C26 | 118.5 (3) | C40B—C41B—C42B | 118.8 (6) |
C26—C25—C24 | 126.6 (3) | C42B—C41B—H41B | 120.5 |
C25—C26—H26 | 118.7 | C37B—C42B—C43B | 114.0 (5) |
C27—C26—C25 | 121.9 (3) | C41B—C42B—C37B | 123.6 (6) |
C27—C26—H26 | 119.4 | C41B—C42B—C43B | 122.1 (6) |
C26—C27—H27 | 120.7 | N3B—C43B—C42B | 115.9 (6) |
C26—C27—C28 | 118.4 (3) | N3B—C43B—C44B | 118.3 (6) |
C28—C27—H27 | 120.9 | C44B—C43B—C42B | 125.8 (6) |
O2—C28—C27 | 125.8 (3) | C43B—C44B—H44B | 118.9 |
O2—C28—C29 | 115.8 (3) | C45B—C44B—C43B | 121.5 (6) |
C27—C28—C29 | 118.4 (3) | C45B—C44B—H44B | 119.6 |
N2—C29—C28 | 122.9 (3) | C44B—C45B—H45B | 120.6 |
N2—C29—H29 | 118.7 | C44B—C45B—C46B | 118.9 (7) |
C28—C29—H29 | 118.3 | C46B—C45B—H45B | 120.5 |
C31—C30—C21 | 130.6 (4) | O3B—C46B—C45B | 126.7 (7) |
C35—C30—C21 | 108.7 (4) | O3B—C46B—C47B | 115.2 (7) |
C35—C30—C31 | 120.7 (4) | C45B—C46B—C47B | 118.1 (8) |
C30—C31—H31 | 121.1 | N3B—C47B—C46B | 123.5 (10) |
C32—C31—C30 | 117.7 (4) | N3B—C47B—H47B | 118.3 |
C32—C31—H31 | 121.3 | C46B—C47B—H47B | 118.2 |
C31—C32—H32 | 119.0 | C49B—C48B—C39B | 131.2 (8) |
C33—C32—C31 | 121.8 (4) | C49B—C48B—C53B | 120.3 (7) |
C33—C32—H32 | 119.2 | C53B—C48B—C39B | 108.5 (7) |
C32—C33—H33 | 119.8 | C48B—C49B—H49B | 120.2 |
C32—C33—C34 | 120.3 (4) | C48B—C49B—C50B | 119.1 (8) |
C34—C33—H33 | 119.8 | C50B—C49B—H49B | 120.7 |
C33—C34—H34 | 120.3 | C49B—C50B—H50B | 119.5 |
C35—C34—C33 | 118.8 (4) | C51B—C50B—C49B | 120.4 (8) |
C35—C34—H34 | 120.9 | C51B—C50B—H50B | 120.0 |
C30—C35—C36 | 111.3 (3) | C50B—C51B—H51B | 119.4 |
C34—C35—C30 | 120.7 (4) | C50B—C51B—C52B | 121.1 (8) |
C34—C35—C36 | 128.0 (4) | C52B—C51B—H51B | 119.5 |
C22—C36—C75 | 113.3 (4) | C51B—C52B—H52B | 120.5 |
C22—C36—C69 | 114.1 (5) | C51B—C52B—C53B | 118.5 (7) |
C22—C36—C69B | 107.8 (5) | C53B—C52B—H52B | 121.0 |
C35—C36—C22 | 100.5 (3) | C48B—C53B—C52B | 120.5 (8) |
C35—C36—C75 | 112.2 (3) | C48B—C53B—C54B | 111.8 (6) |
C35—C36—C69 | 121.0 (5) | C52B—C53B—C54B | 127.8 (7) |
C35—C36—C69B | 102.1 (4) | C53B—C54B—C40B | 100.1 (6) |
C75—C36—C69 | 96.5 (4) | C53B—C54B—C82B | 111.5 (7) |
C75—C36—C69B | 118.9 (4) | C53B—C54B—C88B | 111.9 (6) |
H67A—C67—H67B | 109.4 | C82B—C54B—C40B | 112.0 (6) |
H67A—C67—H67C | 109.5 | C88B—C54B—C40B | 113.1 (6) |
H67B—C67—H67C | 109.5 | C88B—C54B—C82B | 108.2 (6) |
H67D—C67—H67E | 109.4 | O3B—C81B—H81A | 109.5 |
H67D—C67—H67F | 109.5 | O3B—C81B—H81B | 109.5 |
H67E—C67—H67F | 109.5 | O3B—C81B—H81C | 109.5 |
C66—C67—H67A | 109.4 | H81A—C81B—H81B | 109.5 |
C66—C67—H67B | 109.4 | H81A—C81B—H81C | 109.5 |
C66—C67—H67C | 109.6 | H81B—C81B—H81C | 109.5 |
C66B—C67—H67D | 109.3 | C54B—C82B—H82A | 108.0 |
C66B—C67—H67E | 109.7 | C54B—C82B—H82B | 108.7 |
C66B—C67—H67F | 109.4 | H82A—C82B—H82B | 107.3 |
O2—C68—H68A | 109.5 | C83B—C82B—C54B | 116.7 (8) |
O2—C68—H68B | 109.5 | C83B—C82B—H82A | 107.4 |
O2—C68—H68C | 109.5 | C83B—C82B—H82B | 108.5 |
H68A—C68—H68B | 109.5 | C82B—C83B—H83A | 110.2 |
H68A—C68—H68C | 109.5 | C82B—C83B—H83B | 109.1 |
H68B—C68—H68C | 109.5 | H83A—C83B—H83B | 108.1 |
C36—C75—H75A | 108.4 | C84B—C83B—C82B | 108.3 (9) |
C36—C75—H75B | 108.1 | C84B—C83B—H83A | 104.7 |
H75A—C75—H75B | 107.4 | C84B—C83B—H83B | 116.3 |
C76—C75—C36 | 116.7 (3) | C83B—C84B—H84A | 106.8 |
C76—C75—H75A | 108.0 | C83B—C84B—H84B | 106.8 |
C76—C75—H75B | 108.0 | H84A—C84B—H84B | 106.7 |
C75—C76—H76A | 108.9 | C85B—C84B—C83B | 122.1 (10) |
C75—C76—H76B | 108.6 | C85B—C84B—H84A | 106.8 |
C75—C76—C77 | 119.1 (5) | C85B—C84B—H84B | 106.8 |
H76A—C76—H76B | 107.7 | C84B—C85B—H85A | 108.4 |
C77B—C76—C75 | 106.6 (5) | C84B—C85B—H85B | 108.4 |
C77B—C76—H76A | 114.4 | C84B—C85B—C86B | 115.7 (9) |
C77B—C76—H76B | 110.5 | H85A—C85B—H85B | 107.4 |
C77—C76—H76A | 104.6 | C86B—C85B—H85A | 108.4 |
C77—C76—H76B | 107.4 | C86B—C85B—H85B | 108.4 |
C10—O1—C55 | 124.1 (9) | C85B—C86B—H86A | 107.8 |
C2—C1—Ir | 131.1 (6) | C85B—C86B—H86B | 107.8 |
C2—C1—C6 | 117.4 (7) | H86A—C86B—H86B | 107.1 |
C6—C1—Ir | 111.4 (5) | C87B—C86B—C85B | 118.2 (8) |
C1—C2—H2 | 119.8 | C87B—C86B—H86A | 107.8 |
C3—C2—C1 | 120.5 (8) | C87B—C86B—H86B | 107.8 |
C3—C2—H2 | 119.8 | C86B—C87B—H87A | 109.5 |
C2—C3—C4 | 121.6 (7) | C86B—C87B—H87B | 109.5 |
C2—C3—C12 | 130.0 (7) | C86B—C87B—H87C | 109.5 |
C4—C3—C12 | 108.4 (6) | H87A—C87B—H87B | 109.5 |
C3—C4—C18 | 111.3 (6) | H87A—C87B—H87C | 109.5 |
C5—C4—C3 | 120.0 (6) | H87B—C87B—H87C | 109.5 |
C5—C4—C18 | 128.7 (6) | C54B—C88B—H88A | 107.9 |
C4—C5—H5 | 120.5 | C54B—C88B—H88B | 107.9 |
C4—C5—C6 | 118.9 (6) | H88A—C88B—H88B | 107.2 |
C6—C5—H5 | 120.6 | C89B—C88B—C54B | 117.5 (6) |
C1—C6—C7 | 120.0 (6) | C89B—C88B—H88A | 107.9 |
C1—C6—C5 | 121.5 (6) | C89B—C88B—H88B | 107.9 |
C5—C6—C7 | 117.7 (6) | C88B—C89B—H89A | 109.0 |
C13—C12—C3 | 131.4 (7) | C88B—C89B—H89B | 109.0 |
C13—C12—C17 | 119.9 (7) | H89A—C89B—H89B | 107.8 |
C17—C12—C3 | 108.6 (6) | C90B—C89B—C88B | 112.9 (5) |
C12—C13—H13 | 120.3 | C90B—C89B—H89A | 109.0 |
C14—C13—C12 | 119.5 (8) | C90B—C89B—H89B | 109.0 |
C14—C13—H13 | 120.3 | C89B—C90B—H90A | 108.7 |
C13—C14—H14 | 119.7 | C89B—C90B—H90B | 108.7 |
C13—C14—C15 | 120.5 (9) | C89B—C90B—C91B | 114.2 (6) |
C15—C14—H14 | 119.7 | H90A—C90B—H90B | 107.6 |
C14—C15—H15 | 119.1 | C91B—C90B—H90A | 108.7 |
C16—C15—C14 | 120.3 (8) | C91B—C90B—H90B | 108.7 |
C16—C15—H15 | 120.0 | C90B—C91B—H91A | 108.2 |
C15—C16—H16 | 120.7 | C90B—C91B—H91B | 108.2 |
C15—C16—C17 | 119.5 (7) | C90B—C91B—C92B | 116.5 (7) |
C17—C16—H16 | 119.8 | H91A—C91B—H91B | 107.3 |
C12—C17—C18 | 111.6 (6) | C92B—C91B—H91A | 108.2 |
C16—C17—C12 | 120.2 (6) | C92B—C91B—H91B | 108.2 |
C16—C17—C18 | 128.2 (6) | C91B—C92B—H92A | 112.6 |
C4—C18—C62 | 110.8 (6) | C91B—C92B—H92B | 112.6 |
C17—C18—C4 | 100.1 (5) | C91B—C92B—C93B | 95.7 (7) |
C17—C18—C56 | 112.8 (6) | H92A—C92B—H92B | 110.1 |
C17—C18—C62 | 112.1 (7) | C93B—C92B—H92A | 112.6 |
C56—C18—C4 | 111.0 (6) | C93B—C92B—H92B | 112.6 |
C56—C18—C62 | 109.8 (6) | C92B—C93B—H93A | 109.5 |
O1—C55—H55A | 109.5 | C92B—C93B—H93B | 109.5 |
O1—C55—H55B | 109.5 | C92B—C93B—H93C | 109.5 |
O1—C55—H55C | 109.5 | H93A—C93B—H93B | 109.5 |
H55A—C55—H55B | 109.5 | H93A—C93B—H93C | 109.5 |
H55A—C55—H55C | 109.5 | H93B—C93B—H93C | 109.5 |
H55B—C55—H55C | 109.5 | C46—O3—C81 | 116.2 (6) |
C18—C56—H56A | 108.8 | C43—N3—Ir | 112.4 (5) |
C18—C56—H56B | 108.3 | C47—N3—Ir | 125.9 (6) |
H56A—C56—H56B | 107.6 | C47—N3—C43 | 121.7 (7) |
C57—C56—C18 | 114.7 (7) | C38—C37—Ir | 127.1 (5) |
C57—C56—H56A | 108.9 | C38—C37—C42 | 119.1 (6) |
C57—C56—H56B | 108.3 | C42—C37—Ir | 113.9 (5) |
C56—C57—H57A | 108.9 | C37—C38—H38 | 120.3 |
C56—C57—H57B | 109.4 | C39—C38—C37 | 119.8 (6) |
C56—C57—C58 | 112.0 (6) | C39—C38—H38 | 119.9 |
H57A—C57—H57B | 107.9 | C38—C39—C40 | 120.9 (7) |
C58—C57—H57A | 109.1 | C38—C39—C48 | 130.2 (8) |
C58—C57—H57B | 109.4 | C40—C39—C48 | 108.9 (6) |
C57—C58—H58A | 107.7 | C39—C40—C54 | 110.1 (6) |
C57—C58—H58B | 108.0 | C41—C40—C39 | 121.4 (6) |
H58A—C58—H58B | 107.2 | C41—C40—C54 | 128.4 (7) |
C59—C58—C57 | 118.0 (7) | C40—C41—H41 | 121.2 |
C59—C58—H58A | 107.4 | C40—C41—C42 | 117.6 (6) |
C59—C58—H58B | 108.1 | C42—C41—H41 | 121.2 |
C58—C59—H59A | 108.9 | C37—C42—C43 | 117.0 (5) |
C58—C59—H59B | 109.2 | C41—C42—C37 | 121.1 (6) |
C58—C59—C60 | 113.1 (7) | C41—C42—C43 | 121.9 (6) |
H59A—C59—H59B | 107.6 | N3—C43—C42 | 115.4 (6) |
C60—C59—H59A | 108.5 | N3—C43—C44 | 116.7 (6) |
C60—C59—H59B | 109.3 | C44—C43—C42 | 127.8 (6) |
C59—C60—H60A | 108.3 | C43—C44—H44 | 118.5 |
C59—C60—H60B | 108.0 | C45—C44—C43 | 122.4 (6) |
H60A—C60—H60B | 107.4 | C45—C44—H44 | 119.1 |
C61—C60—C59 | 115.7 (7) | C44—C45—H45 | 120.8 |
C61—C60—H60A | 108.7 | C44—C45—C46 | 119.0 (6) |
C61—C60—H60B | 108.4 | C46—C45—H45 | 120.3 |
C60—C61—H61A | 109.5 | O3—C46—C45 | 127.5 (7) |
C60—C61—H61B | 109.5 | O3—C46—C47 | 114.7 (8) |
C60—C61—H61C | 109.5 | C45—C46—C47 | 117.8 (7) |
H61A—C61—H61B | 109.5 | N3—C47—C46 | 122.3 (8) |
H61A—C61—H61C | 109.5 | N3—C47—H47 | 118.8 |
H61B—C61—H61C | 109.5 | C46—C47—H47 | 118.8 |
C18—C62—H62A | 108.3 | C49—C48—C39 | 130.7 (7) |
C18—C62—H62B | 108.7 | C53—C48—C39 | 108.5 (7) |
H62A—C62—H62B | 107.5 | C53—C48—C49 | 120.8 (7) |
C63—C62—C18 | 115.3 (7) | C48—C49—H49 | 120.6 |
C63—C62—H62A | 108.0 | C50—C49—C48 | 118.8 (7) |
C63—C62—H62B | 108.7 | C50—C49—H49 | 120.6 |
C62—C63—H63A | 108.9 | C49—C50—H50 | 119.6 |
C62—C63—H63B | 108.3 | C51—C50—C49 | 120.7 (7) |
H63A—C63—H63B | 107.6 | C51—C50—H50 | 119.7 |
C64—C63—C62 | 114.3 (8) | C50—C51—H51 | 119.2 |
C64—C63—H63A | 109.2 | C50—C51—C52 | 121.2 (8) |
C64—C63—H63B | 108.3 | C52—C51—H51 | 119.6 |
C63—C64—H64A | 107.8 | C51—C52—H52 | 120.7 |
C63—C64—H64B | 108.0 | C51—C52—C53 | 118.4 (8) |
C63—C64—C65 | 116.8 (7) | C53—C52—H52 | 120.8 |
H64A—C64—H64B | 107.4 | C48—C53—C52 | 120.1 (8) |
C65—C64—H64A | 107.9 | C48—C53—C54 | 111.9 (7) |
C65—C64—H64B | 108.6 | C52—C53—C54 | 128.0 (8) |
C64—C65—H65A | 108.6 | C53—C54—C40 | 100.5 (6) |
C64—C65—H65B | 108.9 | C53—C54—C82 | 112.8 (7) |
H65A—C65—H65B | 107.6 | C53—C54—C88 | 109.7 (7) |
C66—C65—C64 | 113.9 (9) | C82—C54—C40 | 111.3 (7) |
C66—C65—H65A | 108.2 | C82—C54—C88 | 110.8 (6) |
C66—C65—H65B | 109.4 | C88—C54—C40 | 111.4 (6) |
C67—C66—H66A | 108.7 | C76—C77—H77C | 107.3 |
C67—C66—H66B | 108.6 | C76—C77—H77D | 106.7 |
C65—C66—C67 | 114.3 (12) | H77C—C77—H77D | 106.8 |
C65—C66—H66A | 109.4 | C78—C77—C76 | 120.8 (7) |
C65—C66—H66B | 108.1 | C78—C77—H77C | 107.6 |
H66A—C66—H66B | 107.5 | C78—C77—H77D | 106.9 |
C36—C69—H69A | 110.7 | C77—C78—H78C | 106.9 |
C36—C69—H69B | 110.7 | C77—C78—H78D | 110.4 |
H69A—C69—H69B | 108.8 | H78C—C78—H78D | 106.1 |
C70—C69—C36 | 105.3 (7) | C79—C78—C77 | 121.9 (7) |
C70—C69—H69A | 110.8 | C79—C78—H78C | 104.9 |
C70—C69—H69B | 110.5 | C79—C78—H78D | 105.5 |
C69—C70—H70A | 108.7 | C78—C79—H79C | 108.6 |
C69—C70—H70B | 108.9 | C78—C79—H79D | 109.0 |
C69—C70—C71 | 113.7 (8) | C78—C79—C80 | 114.2 (7) |
H70A—C70—H70B | 107.6 | H79C—C79—H79D | 107.6 |
C71—C70—H70A | 109.1 | C80—C79—H79C | 108.8 |
C71—C70—H70B | 108.7 | C80—C79—H79D | 108.4 |
C70—C71—H71A | 109.0 | C79—C80—H80D | 109.6 |
C70—C71—H71B | 108.6 | C79—C80—H80E | 109.2 |
H71A—C71—H71B | 107.7 | C79—C80—H80F | 109.7 |
C72—C71—C70 | 114.1 (8) | H80D—C80—H80E | 109.5 |
C72—C71—H71A | 108.6 | H80D—C80—H80F | 109.5 |
C72—C71—H71B | 108.6 | H80E—C80—H80F | 109.4 |
C71—C72—H72A | 108.1 | O3—C81—H81D | 109.5 |
C71—C72—H72B | 108.1 | O3—C81—H81E | 109.5 |
C71—C72—C73 | 116.5 (9) | O3—C81—H81F | 109.5 |
H72A—C72—H72B | 107.4 | H81D—C81—H81E | 109.5 |
C73—C72—H72A | 107.9 | H81D—C81—H81F | 109.5 |
C73—C72—H72B | 108.6 | H81E—C81—H81F | 109.5 |
C72—C73—H73A | 108.4 | C54—C82—H82C | 108.7 |
C72—C73—H73B | 109.2 | C54—C82—H82D | 108.6 |
H73A—C73—H73B | 107.7 | C54—C82—C83 | 114.8 (7) |
C74—C73—C72 | 113.7 (10) | H82C—C82—H82D | 107.6 |
C74—C73—H73A | 109.1 | C83—C82—H82C | 108.4 |
C74—C73—H73B | 108.6 | C83—C82—H82D | 108.5 |
C73—C74—H74A | 109.5 | C82—C83—H83C | 108.1 |
C73—C74—H74B | 109.5 | C82—C83—H83D | 108.4 |
C73—C74—H74C | 109.5 | H83C—C83—H83D | 107.4 |
H74A—C74—H74B | 109.5 | C84—C83—C82 | 116.0 (8) |
H74A—C74—H74C | 109.5 | C84—C83—H83C | 108.3 |
H74B—C74—H74C | 109.5 | C84—C83—H83D | 108.4 |
C10—O1B—C55B | 109.7 (8) | C83—C84—H84C | 109.0 |
C2B—C1B—Ir | 125.6 (6) | C83—C84—H84D | 109.1 |
C2B—C1B—C6B | 115.7 (7) | C83—C84—C85 | 114.1 (8) |
C6B—C1B—Ir | 118.6 (5) | H84C—C84—H84D | 107.8 |
C1B—C2B—H2B | 119.2 | C85—C84—H84C | 112.9 |
C3B—C2B—C1B | 121.6 (8) | C85—C84—H84D | 103.7 |
C3B—C2B—H2B | 119.2 | C84—C85—H85C | 107.8 |
C2B—C3B—C4B | 120.7 (7) | C84—C85—H85D | 107.8 |
C2B—C3B—C12B | 131.1 (7) | H85C—C85—H85D | 107.1 |
C4B—C3B—C12B | 108.1 (6) | C86—C85—C84 | 118.0 (9) |
C3B—C4B—C18B | 111.2 (6) | C86—C85—H85C | 107.8 |
C5B—C4B—C3B | 120.2 (6) | C86—C85—H85D | 107.8 |
C5B—C4B—C18B | 128.5 (6) | C85—C86—H86C | 113.4 |
C4B—C5B—H5B | 120.7 | C85—C86—H86D | 105.8 |
C4B—C5B—C6B | 119.0 (6) | C85—C86—C87 | 112.4 (9) |
C6B—C5B—H5B | 120.3 | H86C—C86—H86D | 107.4 |
C1B—C6B—C7 | 111.1 (6) | C87—C86—H86C | 109.3 |
C5B—C6B—C7 | 125.5 (6) | C87—C86—H86D | 108.3 |
C5B—C6B—C1B | 122.7 (6) | C86—C87—H87D | 108.6 |
C13B—C12B—C3B | 130.6 (7) | C86—C87—H87E | 110.5 |
C13B—C12B—C17B | 120.2 (7) | C86—C87—H87F | 109.4 |
C17B—C12B—C3B | 109.2 (6) | H87D—C87—H87E | 109.5 |
C12B—C13B—H13B | 120.6 | H87D—C87—H87F | 109.5 |
C14B—C13B—C12B | 118.7 (8) | H87E—C87—H87F | 109.4 |
C14B—C13B—H13B | 120.6 | C54—C88—H88C | 108.5 |
C13B—C14B—H14B | 119.5 | C54—C88—H88D | 108.5 |
C13B—C14B—C15B | 121.0 (9) | C54—C88—C89 | 115.0 (7) |
C15B—C14B—H14B | 119.5 | H88C—C88—H88D | 107.5 |
C14B—C15B—H15B | 119.2 | C89—C88—H88C | 108.5 |
C14B—C15B—C16B | 120.7 (8) | C89—C88—H88D | 108.5 |
C16B—C15B—H15B | 119.4 | C88—C89—H89C | 105.4 |
C15B—C16B—H16B | 120.9 | C88—C89—H89D | 105.4 |
C17B—C16B—C15B | 118.3 (7) | C88—C89—C90 | 127.4 (7) |
C17B—C16B—H16B | 120.8 | H89C—C89—H89D | 106.0 |
C12B—C17B—C18B | 110.9 (6) | C90—C89—H89C | 105.4 |
C16B—C17B—C12B | 121.0 (6) | C90—C89—H89D | 105.4 |
C16B—C17B—C18B | 128.0 (6) | C89—C90—H90C | 108.8 |
C17B—C18B—C4B | 100.6 (6) | C89—C90—H90D | 108.8 |
C17B—C18B—C56B | 110.6 (7) | H90C—C90—H90D | 107.7 |
C56B—C18B—C4B | 112.5 (7) | C91—C90—C89 | 113.7 (9) |
C62B—C18B—C4B | 112.0 (6) | C91—C90—H90C | 108.8 |
C62B—C18B—C17B | 112.0 (7) | C91—C90—H90D | 108.8 |
C62B—C18B—C56B | 109.0 (7) | C90—C91—H91C | 108.9 |
O1B—C55B—H55D | 109.5 | C90—C91—H91D | 108.9 |
O1B—C55B—H55E | 109.5 | C90—C91—C92 | 113.2 (10) |
O1B—C55B—H55F | 109.5 | H91C—C91—H91D | 107.7 |
H55D—C55B—H55E | 109.5 | C92—C91—H91C | 108.9 |
H55D—C55B—H55F | 109.5 | C92—C91—H91D | 108.9 |
H55E—C55B—H55F | 109.5 | C91—C92—H92C | 109.2 |
C18B—C56B—H56C | 108.2 | C91—C92—H92D | 109.2 |
C18B—C56B—H56D | 108.2 | C91—C92—C93 | 111.9 (10) |
H56C—C56B—H56D | 107.4 | H92C—C92—H92D | 107.9 |
C57B—C56B—C18B | 116.6 (7) | C93—C92—H92C | 109.2 |
C57B—C56B—H56C | 108.3 | C93—C92—H92D | 109.2 |
C57B—C56B—H56D | 107.9 | C92—C93—H93D | 109.5 |
C56B—C57B—H57C | 109.0 | C92—C93—H93E | 109.5 |
C56B—C57B—H57D | 108.7 | C92—C93—H93F | 109.5 |
H57C—C57B—H57D | 107.7 | H93D—C93—H93E | 109.5 |
C58B—C57B—C56B | 112.7 (8) | H93D—C93—H93F | 109.5 |
C58B—C57B—H57C | 109.6 | H93E—C93—H93F | 109.5 |
C58B—C57B—H57D | 109.1 | H1SA—C1S—H1SB | 109.5 |
C57B—C58B—H58C | 108.4 | H1SA—C1S—H1SC | 109.5 |
C57B—C58B—H58D | 109.3 | H1SB—C1S—H1SC | 109.5 |
H58C—C58B—H58D | 107.5 | H1SD—C1S—H1SE | 109.5 |
C59B—C58B—C57B | 114.5 (7) | H1SD—C1S—H1SF | 109.5 |
C59B—C58B—H58C | 107.8 | H1SE—C1S—H1SF | 109.5 |
C59B—C58B—H58D | 109.1 | C2S—C1S—H1SA | 109.5 |
C58B—C59B—H59C | 107.1 | C2S—C1S—H1SB | 109.5 |
C58B—C59B—H59D | 107.8 | C2S—C1S—H1SC | 109.5 |
H59C—C59B—H59D | 107.1 | C2S'—C1S—H1SD | 109.5 |
C60B—C59B—C58B | 119.4 (8) | C2S'—C1S—H1SE | 109.5 |
C60B—C59B—H59C | 107.1 | C2S'—C1S—H1SF | 109.5 |
C60B—C59B—H59D | 107.7 | C1S—C2S—H2SA | 110.0 |
C59B—C60B—H60C | 108.0 | C1S—C2S—H2SB | 110.0 |
C59B—C60B—H60D | 109.1 | C1S—C2S—C3S | 108.7 (8) |
H60C—C60B—H60D | 107.4 | H2SA—C2S—H2SB | 108.3 |
C61B—C60B—C59B | 116.3 (11) | C3S—C2S—H2SA | 110.0 |
C61B—C60B—H60C | 108.4 | C3S—C2S—H2SB | 110.0 |
C61B—C60B—H60D | 107.2 | C2S—C3S—H3SA | 109.3 |
C60B—C61B—H61D | 109.5 | C2S—C3S—H3SB | 109.3 |
C60B—C61B—H61E | 109.5 | H3SA—C3S—H3SB | 108.0 |
C60B—C61B—H61F | 109.5 | C4S—C3S—C2S | 111.5 (9) |
H61D—C61B—H61E | 109.5 | C4S—C3S—H3SA | 109.3 |
H61D—C61B—H61F | 109.5 | C4S—C3S—H3SB | 109.3 |
H61E—C61B—H61F | 109.5 | C3S—C4S—H4SA | 112.8 |
C18B—C62B—H62C | 108.3 | C3S—C4S—H4SB | 112.8 |
C18B—C62B—H62D | 108.3 | C3S—C4S—C5S | 94.5 (9) |
H62C—C62B—H62D | 107.4 | H4SA—C4S—H4SB | 110.3 |
C63B—C62B—C18B | 116.1 (7) | C5S—C4S—H4SA | 112.8 |
C63B—C62B—H62C | 108.4 | C5S—C4S—H4SB | 112.8 |
C63B—C62B—H62D | 108.0 | C4S—C5S—H5SA | 109.5 |
C62B—C63B—H63C | 109.0 | C4S—C5S—H5SB | 109.5 |
C62B—C63B—H63D | 108.5 | C4S—C5S—H5SC | 109.5 |
C62B—C63B—C64B | 114.3 (7) | H5SA—C5S—H5SB | 109.5 |
H63C—C63B—H63D | 107.7 | H5SA—C5S—H5SC | 109.5 |
C64B—C63B—H63C | 109.2 | H5SB—C5S—H5SC | 109.5 |
C64B—C63B—H63D | 108.0 | C1S—C2S'—H2SC | 103.4 |
C63B—C64B—H64C | 109.0 | C1S—C2S'—H2SD | 103.4 |
C63B—C64B—H64D | 108.0 | H2SC—C2S'—H2SD | 105.2 |
H64C—C64B—H64D | 107.6 | C3S'—C2S'—C1S | 135.1 (10) |
C65B—C64B—C63B | 114.8 (7) | C3S'—C2S'—H2SC | 103.4 |
C65B—C64B—H64C | 108.7 | C3S'—C2S'—H2SD | 103.4 |
C65B—C64B—H64D | 108.6 | C2S'—C3S'—H3SC | 108.1 |
C64B—C65B—H65C | 108.7 | C2S'—C3S'—H3SD | 108.1 |
C64B—C65B—H65D | 108.6 | C2S'—C3S'—C4S' | 116.7 (10) |
H65C—C65B—H65D | 107.5 | H3SC—C3S'—H3SD | 107.3 |
C66B—C65B—C64B | 114.8 (9) | C4S'—C3S'—H3SC | 108.1 |
C66B—C65B—H65C | 108.2 | C4S'—C3S'—H3SD | 108.1 |
C66B—C65B—H65D | 108.8 | C3S'—C4S'—H4SC | 106.3 |
C67—C66B—C65B | 111.3 (12) | C3S'—C4S'—H4SD | 106.3 |
C67—C66B—H66C | 109.4 | C3S'—C4S'—C5S' | 123.9 (12) |
C67—C66B—H66D | 109.4 | H4SC—C4S'—H4SD | 106.4 |
C65B—C66B—H66C | 109.4 | C5S'—C4S'—H4SC | 106.3 |
C65B—C66B—H66D | 109.4 | C5S'—C4S'—H4SD | 106.3 |
H66C—C66B—H66D | 108.0 | C4S'—C5S'—H5SD | 109.5 |
C36—C69B—H69C | 105.9 | C4S'—C5S'—H5SE | 109.5 |
C36—C69B—H69D | 105.5 | C4S'—C5S'—H5SF | 109.5 |
H69C—C69B—H69D | 106.1 | H5SD—C5S'—H5SE | 109.5 |
C70B—C69B—C36 | 126.6 (7) | H5SD—C5S'—H5SF | 109.5 |
C70B—C69B—H69C | 105.9 | H5SE—C5S'—H5SF | 109.5 |
Ir—N1—C7—C8 | 178.8 (3) | C3B—C4B—C18B—C17B | 0.6 (9) |
Ir—N1—C7—C6 | 8.9 (5) | C3B—C4B—C18B—C56B | 118.3 (8) |
Ir—N1—C7—C6B | −10.1 (5) | C3B—C4B—C18B—C62B | −118.5 (8) |
Ir—N1—C11—C10 | −179.0 (3) | C3B—C12B—C13B—C14B | −179.9 (8) |
Ir—N2—C25—C24 | 1.9 (3) | C3B—C12B—C17B—C16B | −179.8 (7) |
Ir—N2—C25—C26 | 179.9 (2) | C3B—C12B—C17B—C18B | −2.3 (10) |
Ir—N2—C29—C28 | −178.1 (2) | C4B—C3B—C12B—C13B | −178.4 (9) |
Ir—C19—C20—C21 | 178.9 (3) | C4B—C3B—C12B—C17B | 2.6 (10) |
Ir—C19—C24—C23 | 178.6 (3) | C4B—C5B—C6B—C7 | −169.5 (7) |
Ir—C19—C24—C25 | −2.0 (4) | C4B—C5B—C6B—C1B | 0.2 (12) |
Ir—C1—C2—C3 | −174.8 (7) | C4B—C18B—C56B—C57B | −63.7 (9) |
Ir—C1—C6—C7 | 5.5 (9) | C4B—C18B—C62B—C63B | 63.4 (9) |
Ir—C1—C6—C5 | 174.9 (6) | C5B—C4B—C18B—C17B | −179.2 (8) |
Ir—C1B—C2B—C3B | −178.6 (6) | C5B—C4B—C18B—C56B | −61.5 (11) |
Ir—C1B—C6B—C7 | −11.4 (9) | C5B—C4B—C18B—C62B | 61.7 (11) |
Ir—C1B—C6B—C5B | 177.6 (6) | C6B—C7—C8—C9 | −169.2 (5) |
Ir—N3B—C43B—C42B | −2.4 (10) | C6B—C1B—C2B—C3B | −0.6 (12) |
Ir—N3B—C43B—C44B | 177.0 (6) | C12B—C3B—C4B—C5B | 177.8 (7) |
Ir—N3B—C47B—C46B | −179.2 (9) | C12B—C3B—C4B—C18B | −2.0 (10) |
Ir—C37B—C38B—C39B | −174.0 (6) | C12B—C13B—C14B—C15B | 0.3 (13) |
Ir—C37B—C42B—C41B | 176.4 (6) | C12B—C17B—C18B—C4B | 1.0 (9) |
Ir—C37B—C42B—C43B | 2.3 (9) | C12B—C17B—C18B—C56B | −118.0 (7) |
Ir—N3—C43—C42 | 1.6 (10) | C12B—C17B—C18B—C62B | 120.2 (8) |
Ir—N3—C43—C44 | 178.8 (5) | C13B—C12B—C17B—C16B | 1.1 (13) |
Ir—N3—C47—C46 | −177.1 (9) | C13B—C12B—C17B—C18B | 178.7 (8) |
Ir—C37—C38—C39 | −178.1 (6) | C13B—C14B—C15B—C16B | 0.4 (13) |
Ir—C37—C42—C41 | 176.3 (6) | C14B—C15B—C16B—C17B | −0.4 (13) |
Ir—C37—C42—C43 | −6.0 (9) | C15B—C16B—C17B—C12B | −0.4 (12) |
O2—C28—C29—N2 | 179.1 (3) | C15B—C16B—C17B—C18B | −177.4 (8) |
N1—C7—C8—C9 | 1.1 (6) | C16B—C17B—C18B—C4B | 178.4 (8) |
N1—C7—C6—C1 | −9.8 (9) | C16B—C17B—C18B—C56B | 59.3 (11) |
N1—C7—C6—C5 | −179.6 (6) | C16B—C17B—C18B—C62B | −62.5 (11) |
N1—C7—C6B—C1B | 13.7 (8) | C17B—C12B—C13B—C14B | −1.1 (13) |
N1—C7—C6B—C5B | −175.6 (6) | C17B—C18B—C56B—C57B | 47.8 (9) |
N2—C25—C26—C27 | −1.7 (5) | C17B—C18B—C62B—C63B | −48.7 (9) |
C7—N1—C11—C10 | 1.1 (5) | C18B—C4B—C5B—C6B | −178.9 (8) |
C7—C8—C9—C10 | −0.7 (6) | C18B—C56B—C57B—C58B | −175.7 (7) |
C8—C7—C6—C1 | −178.5 (6) | C18B—C62B—C63B—C64B | −176.5 (6) |
C8—C7—C6—C5 | 11.7 (10) | C56B—C18B—C62B—C63B | −171.4 (7) |
C8—C7—C6B—C1B | −175.7 (6) | C56B—C57B—C58B—C59B | 160.5 (8) |
C8—C7—C6B—C5B | −5.0 (10) | C57B—C58B—C59B—C60B | 60.9 (12) |
C8—C9—C10—C11 | 0.5 (6) | C58B—C59B—C60B—C61B | 74.1 (13) |
C8—C9—C10—O1 | −171.1 (6) | C62B—C18B—C56B—C57B | 171.4 (7) |
C8—C9—C10—O1B | 166.1 (6) | C62B—C63B—C64B—C65B | −55.0 (10) |
C9—C10—C11—N1 | −0.7 (6) | C63B—C64B—C65B—C66B | −63.7 (11) |
C9—C10—O1—C55 | −0.5 (12) | C64B—C65B—C66B—C67 | 178.1 (8) |
C9—C10—O1B—C55B | 19.3 (12) | C69B—C36—C75—C76 | 176.9 (5) |
C11—N1—C7—C8 | −1.2 (5) | C69B—C70B—C71B—C72B | 165.1 (10) |
C11—N1—C7—C6 | −171.1 (4) | C70B—C71B—C72B—C73B | 171.6 (10) |
C11—N1—C7—C6B | 169.9 (4) | C71B—C72B—C73B—C74B | −178.2 (11) |
C11—C10—O1—C55 | −171.7 (8) | C77B—C78B—C79B—C80B | −173.0 (7) |
C11—C10—O1B—C55B | −173.8 (8) | O3B—C46B—C47B—N3B | −178.9 (11) |
C19—C20—C21—C22 | 2.2 (5) | N3B—C43B—C44B—C45B | 3.5 (12) |
C19—C20—C21—C30 | −174.2 (3) | C37B—C38B—C39B—C40B | −2.5 (12) |
C19—C24—C25—N2 | −0.1 (4) | C37B—C38B—C39B—C48B | 172.1 (8) |
C19—C24—C25—C26 | −177.8 (3) | C37B—C42B—C43B—N3B | 0.2 (11) |
C20—C19—C24—C23 | −2.1 (5) | C37B—C42B—C43B—C44B | −179.1 (7) |
C20—C19—C24—C25 | 177.3 (3) | C38B—C37B—C42B—C41B | −0.7 (12) |
C20—C21—C22—C23 | −1.8 (6) | C38B—C37B—C42B—C43B | −174.8 (7) |
C20—C21—C22—C36 | 179.8 (3) | C38B—C39B—C40B—C41B | 0.0 (12) |
C20—C21—C30—C31 | 1.1 (7) | C38B—C39B—C40B—C54B | 177.1 (7) |
C20—C21—C30—C35 | 177.9 (4) | C38B—C39B—C48B—C49B | 5.0 (15) |
C21—C22—C23—C24 | −0.6 (6) | C38B—C39B—C48B—C53B | −173.9 (8) |
C21—C22—C36—C35 | 3.6 (4) | C39B—C40B—C41B—C42B | 1.9 (11) |
C21—C22—C36—C75 | 123.4 (4) | C39B—C40B—C54B—C53B | −3.2 (8) |
C21—C22—C36—C69 | −127.5 (5) | C39B—C40B—C54B—C82B | 115.0 (8) |
C21—C22—C36—C69B | −102.8 (5) | C39B—C40B—C54B—C88B | −122.4 (7) |
C21—C30—C31—C32 | 175.4 (4) | C39B—C48B—C49B—C50B | −175.3 (8) |
C21—C30—C35—C34 | −176.4 (3) | C39B—C48B—C53B—C52B | 176.6 (7) |
C21—C30—C35—C36 | 1.3 (4) | C39B—C48B—C53B—C54B | −3.5 (9) |
C22—C21—C30—C31 | −175.7 (4) | C40B—C39B—C48B—C49B | −179.9 (8) |
C22—C21—C30—C35 | 1.1 (4) | C40B—C39B—C48B—C53B | 1.2 (9) |
C22—C23—C24—C19 | 2.6 (6) | C40B—C41B—C42B—C37B | −1.6 (12) |
C22—C23—C24—C25 | −176.8 (3) | C40B—C41B—C42B—C43B | 172.1 (7) |
C22—C36—C75—C76 | −54.9 (5) | C40B—C54B—C82B—C83B | −64.5 (10) |
C22—C36—C69—C70 | 66.2 (9) | C40B—C54B—C88B—C89B | 50.1 (9) |
C22—C36—C69B—C70B | 44.6 (11) | C41B—C40B—C54B—C53B | 173.6 (8) |
C23—C22—C36—C35 | −174.6 (4) | C41B—C40B—C54B—C82B | −68.2 (10) |
C23—C22—C36—C75 | −54.8 (5) | C41B—C40B—C54B—C88B | 54.4 (10) |
C23—C22—C36—C69 | 54.3 (7) | C41B—C42B—C43B—N3B | −174.1 (8) |
C23—C22—C36—C69B | 79.0 (6) | C41B—C42B—C43B—C44B | 6.6 (12) |
C23—C24—C25—N2 | 179.3 (3) | C42B—C37B—C38B—C39B | 2.7 (11) |
C23—C24—C25—C26 | 1.6 (5) | C42B—C43B—C44B—C45B | −177.2 (7) |
C24—C19—C20—C21 | −0.3 (5) | C43B—N3B—C47B—C46B | 0.4 (19) |
C24—C25—C26—C27 | 175.9 (3) | C43B—C44B—C45B—C46B | −2.0 (12) |
C25—N2—C29—C28 | 1.0 (5) | C44B—C45B—C46B—O3B | 179.8 (7) |
C25—C26—C27—C28 | 1.1 (5) | C44B—C45B—C46B—C47B | −0.3 (13) |
C26—C27—C28—O2 | 179.8 (3) | C45B—C46B—C47B—N3B | 1.2 (18) |
C26—C27—C28—C29 | 0.5 (5) | C47B—N3B—C43B—C42B | 178.0 (10) |
C27—C28—C29—N2 | −1.6 (5) | C47B—N3B—C43B—C44B | −2.7 (14) |
C29—N2—C25—C24 | −177.3 (3) | C48B—C39B—C40B—C41B | −175.6 (7) |
C29—N2—C25—C26 | 0.7 (5) | C48B—C39B—C40B—C54B | 1.4 (9) |
C30—C21—C22—C23 | 175.4 (3) | C48B—C49B—C50B—C51B | −2.0 (12) |
C30—C21—C22—C36 | −3.0 (4) | C48B—C53B—C54B—C40B | 4.0 (8) |
C30—C31—C32—C33 | 0.1 (6) | C48B—C53B—C54B—C82B | −114.6 (7) |
C30—C35—C36—C22 | −2.9 (4) | C48B—C53B—C54B—C88B | 124.1 (7) |
C30—C35—C36—C75 | −123.5 (4) | C49B—C48B—C53B—C52B | −2.4 (12) |
C30—C35—C36—C69 | 123.7 (5) | C49B—C48B—C53B—C54B | 177.5 (7) |
C30—C35—C36—C69B | 108.0 (5) | C49B—C50B—C51B—C52B | −0.7 (13) |
C31—C30—C35—C34 | 0.8 (6) | C50B—C51B—C52B—C53B | 1.8 (12) |
C31—C30—C35—C36 | 178.5 (3) | C51B—C52B—C53B—C48B | −0.2 (11) |
C31—C32—C33—C34 | 1.1 (6) | C51B—C52B—C53B—C54B | 179.9 (8) |
C32—C33—C34—C35 | −1.3 (6) | C52B—C53B—C54B—C40B | −176.0 (8) |
C33—C34—C35—C30 | 0.4 (6) | C52B—C53B—C54B—C82B | 65.3 (10) |
C33—C34—C35—C36 | −176.9 (4) | C52B—C53B—C54B—C88B | −55.9 (11) |
C34—C35—C36—C22 | 174.6 (4) | C53B—C48B—C49B—C50B | 3.5 (12) |
C34—C35—C36—C75 | 53.9 (5) | C53B—C54B—C82B—C83B | 46.7 (10) |
C34—C35—C36—C69 | −58.8 (7) | C53B—C54B—C88B—C89B | −62.1 (9) |
C34—C35—C36—C69B | −74.5 (6) | C54B—C40B—C41B—C42B | −174.6 (7) |
C35—C30—C31—C32 | −1.0 (5) | C54B—C82B—C83B—C84B | 169.2 (8) |
C35—C36—C75—C76 | 58.0 (5) | C54B—C88B—C89B—C90B | 173.3 (6) |
C35—C36—C69—C70 | −53.9 (9) | C81B—O3B—C46B—C45B | 5.1 (12) |
C35—C36—C69B—C70B | −60.7 (10) | C81B—O3B—C46B—C47B | −174.8 (9) |
C36—C22—C23—C24 | 177.5 (4) | C82B—C54B—C88B—C89B | 174.8 (6) |
C36—C75—C76—C77B | 178.7 (6) | C82B—C83B—C84B—C85B | −172.4 (10) |
C36—C75—C76—C77 | −177.1 (5) | C83B—C84B—C85B—C86B | 175.2 (10) |
C36—C69—C70—C71 | −176.9 (8) | C84B—C85B—C86B—C87B | −98.5 (12) |
C36—C69B—C70B—C71B | 165.7 (8) | C88B—C54B—C82B—C83B | 170.1 (8) |
C68—O2—C28—C27 | 10.9 (6) | C88B—C89B—C90B—C91B | −178.8 (6) |
C68—O2—C28—C29 | −169.8 (3) | C89B—C90B—C91B—C92B | 177.5 (8) |
C75—C36—C69—C70 | −174.6 (7) | C90B—C91B—C92B—C93B | −148.6 (7) |
C75—C36—C69B—C70B | 175.3 (8) | O3—C46—C47—N3 | 178.5 (11) |
C75—C76—C77B—C78B | −179.0 (6) | N3—C43—C44—C45 | −0.9 (11) |
C75—C76—C77—C78 | −48.0 (11) | C37—C38—C39—C40 | 1.7 (11) |
C76—C77B—C78B—C79B | 162.1 (7) | C37—C38—C39—C48 | −178.8 (8) |
C76—C77—C78—C79 | −169.4 (8) | C37—C42—C43—N3 | 2.8 (11) |
O1—C10—C11—N1 | 170.5 (6) | C37—C42—C43—C44 | −174.1 (7) |
C1—C2—C3—C4 | −2.1 (13) | C38—C37—C42—C41 | −3.2 (11) |
C1—C2—C3—C12 | 177.5 (8) | C38—C37—C42—C43 | 174.4 (7) |
C2—C1—C6—C7 | −173.3 (7) | C38—C39—C40—C41 | −3.0 (11) |
C2—C1—C6—C5 | −3.9 (13) | C38—C39—C40—C54 | 177.7 (7) |
C2—C3—C4—C5 | 0.4 (13) | C38—C39—C48—C49 | −0.4 (14) |
C2—C3—C4—C18 | 179.1 (7) | C38—C39—C48—C53 | −179.3 (8) |
C2—C3—C12—C13 | 0.9 (16) | C39—C40—C41—C42 | 1.1 (11) |
C2—C3—C12—C17 | −177.8 (8) | C39—C40—C54—C53 | 2.7 (8) |
C3—C4—C5—C6 | −0.4 (12) | C39—C40—C54—C82 | 122.3 (7) |
C3—C4—C18—C17 | −0.8 (9) | C39—C40—C54—C88 | −113.4 (8) |
C3—C4—C18—C56 | 118.5 (8) | C39—C48—C49—C50 | −179.0 (8) |
C3—C4—C18—C62 | −119.2 (7) | C39—C48—C53—C52 | 179.6 (7) |
C3—C12—C13—C14 | −179.5 (8) | C39—C48—C53—C54 | 1.5 (9) |
C3—C12—C17—C16 | 178.2 (7) | C40—C39—C48—C49 | 179.2 (8) |
C3—C12—C17—C18 | −2.4 (10) | C40—C39—C48—C53 | 0.3 (9) |
C4—C3—C12—C13 | −179.5 (9) | C40—C41—C42—C37 | 2.0 (11) |
C4—C3—C12—C17 | 1.8 (10) | C40—C41—C42—C43 | −175.5 (7) |
C4—C5—C6—C7 | 171.9 (6) | C40—C54—C82—C83 | −62.8 (9) |
C4—C5—C6—C1 | 2.3 (12) | C40—C54—C88—C89 | 61.0 (10) |
C4—C18—C56—C57 | −63.4 (8) | C41—C40—C54—C53 | −176.7 (8) |
C4—C18—C62—C63 | 56.0 (9) | C41—C40—C54—C82 | −57.0 (11) |
C5—C4—C18—C17 | 177.8 (8) | C41—C40—C54—C88 | 67.2 (11) |
C5—C4—C18—C56 | −62.9 (11) | C41—C42—C43—N3 | −179.6 (8) |
C5—C4—C18—C62 | 59.4 (11) | C41—C42—C43—C44 | 3.5 (12) |
C6—C7—C8—C9 | 168.9 (5) | C42—C37—C38—C39 | 1.3 (11) |
C6—C1—C2—C3 | 3.8 (13) | C42—C43—C44—C45 | 176.0 (7) |
C12—C3—C4—C5 | −179.3 (7) | C43—N3—C47—C46 | 1 (2) |
C12—C3—C4—C18 | −0.6 (10) | C43—C44—C45—C46 | −0.3 (11) |
C12—C13—C14—C15 | 2.8 (13) | C44—C45—C46—O3 | −179.0 (8) |
C12—C17—C18—C4 | 2.0 (9) | C44—C45—C46—C47 | 1.8 (13) |
C12—C17—C18—C56 | −116.1 (8) | C45—C46—C47—N3 | −2.1 (19) |
C12—C17—C18—C62 | 119.4 (7) | C47—N3—C43—C42 | −176.6 (11) |
C13—C12—C17—C16 | −0.7 (13) | C47—N3—C43—C44 | 0.6 (15) |
C13—C12—C17—C18 | 178.7 (7) | C48—C39—C40—C41 | 177.4 (7) |
C13—C14—C15—C16 | −3.2 (13) | C48—C39—C40—C54 | −2.0 (9) |
C14—C15—C16—C17 | 1.6 (13) | C48—C49—C50—C51 | 1.1 (12) |
C15—C16—C17—C12 | 0.3 (12) | C48—C53—C54—C40 | −2.5 (9) |
C15—C16—C17—C18 | −178.9 (8) | C48—C53—C54—C82 | −121.1 (7) |
C16—C17—C18—C4 | −178.7 (8) | C48—C53—C54—C88 | 114.9 (7) |
C16—C17—C18—C56 | 63.3 (11) | C49—C48—C53—C52 | 0.6 (12) |
C16—C17—C18—C62 | −61.3 (11) | C49—C48—C53—C54 | −177.5 (7) |
C17—C12—C13—C14 | −0.9 (13) | C49—C50—C51—C52 | −2.2 (13) |
C17—C18—C56—C57 | 48.0 (9) | C50—C51—C52—C53 | 2.5 (14) |
C17—C18—C62—C63 | −54.9 (9) | C51—C52—C53—C48 | −1.7 (13) |
C18—C4—C5—C6 | −178.9 (8) | C51—C52—C53—C54 | 176.1 (8) |
C18—C56—C57—C58 | 169.7 (6) | C52—C53—C54—C40 | 179.6 (8) |
C18—C62—C63—C64 | −174.2 (6) | C52—C53—C54—C82 | 61.0 (11) |
C56—C18—C62—C63 | 179.0 (7) | C52—C53—C54—C88 | −63.0 (11) |
C56—C57—C58—C59 | −175.2 (7) | C53—C48—C49—C50 | −0.3 (12) |
C57—C58—C59—C60 | −64.6 (10) | C53—C54—C82—C83 | 49.3 (9) |
C58—C59—C60—C61 | 89.6 (9) | C53—C54—C88—C89 | −49.3 (9) |
C62—C18—C56—C57 | 173.8 (6) | C54—C40—C41—C42 | −179.6 (7) |
C62—C63—C64—C65 | −64.3 (11) | C54—C82—C83—C84 | 163.0 (7) |
C63—C64—C65—C66 | −63.7 (12) | C54—C88—C89—C90 | 124.3 (9) |
C64—C65—C66—C67 | −171.8 (8) | C77—C78—C79—C80 | 178.7 (8) |
C69—C36—C75—C76 | −174.7 (5) | C81—O3—C46—C45 | 1.0 (13) |
C69—C70—C71—C72 | −172.5 (10) | C81—O3—C46—C47 | −179.7 (10) |
C70—C71—C72—C73 | −174.8 (10) | C82—C54—C88—C89 | −174.5 (7) |
C71—C72—C73—C74 | −170.1 (11) | C82—C83—C84—C85 | −178.9 (8) |
O1B—C10—C11—N1 | −169.6 (5) | C83—C84—C85—C86 | 166.6 (9) |
C1B—C2B—C3B—C4B | 2.0 (13) | C84—C85—C86—C87 | 174.7 (9) |
C1B—C2B—C3B—C12B | −178.3 (9) | C88—C54—C82—C83 | 172.6 (7) |
C2B—C1B—C6B—C7 | 170.5 (7) | C88—C89—C90—C91 | 149.7 (10) |
C2B—C1B—C6B—C5B | −0.5 (13) | C89—C90—C91—C92 | −146.9 (10) |
C2B—C3B—C4B—C5B | −2.4 (13) | C90—C91—C92—C93 | −131.9 (12) |
C2B—C3B—C4B—C18B | 177.8 (7) | C1S—C2S—C3S—C4S | −169.3 (10) |
C2B—C3B—C12B—C13B | 1.8 (16) | C1S—C2S'—C3S'—C4S' | −169.0 (13) |
C2B—C3B—C12B—C17B | −177.1 (9) | C2S—C3S—C4S—C5S | −143.5 (11) |
C3B—C4B—C5B—C6B | 1.3 (12) | C2S'—C3S'—C4S'—C5S' | −84.0 (17) |
[Ir2(C30H35FN)4Cl2]·0.3C5H12 | Z = 2 |
Mr = 2191.30 | F(000) = 2249 |
Triclinic, P1 | Dx = 1.377 Mg m−3 |
a = 12.2744 (7) Å | Mo Kα radiation, λ = 0.71073 Å |
b = 17.6132 (10) Å | Cell parameters from 5349 reflections |
c = 25.3966 (15) Å | θ = 2.3–25.3° |
α = 105.119 (2)° | µ = 2.62 mm−1 |
β = 93.787 (2)° | T = 120 K |
γ = 90.779 (2)° | Block, orange |
V = 5286.2 (5) Å3 | 0.14 × 0.1 × 0.04 mm |
Bruker SMART CCD 6000 diffractometer | 18623 independent reflections |
Radiation source: sealed X-ray tube | 12096 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.065 |
Detector resolution: 5.6 pixels mm-1 | θmax = 25.0°, θmin = 1.2° |
ω scans | h = −14→14 |
Absorption correction: integration (SADABS; Krause et al., 2015) | k = −20→20 |
Tmin = 0.735, Tmax = 0.927 | l = −30→30 |
48264 measured reflections |
Refinement on F2 | Primary atom site location: structure-invariant direct methods |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.041 | Hydrogen site location: mixed |
wR(F2) = 0.103 | H-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 parameters | Δρmax = 1.39 e Å−3 |
2905 restraints | Δρmin = −0.76 e Å−3 |
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. |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Ir1 | 0.64404 (2) | 0.36376 (2) | 0.19910 (2) | 0.03102 (8) | |
Ir2 | 0.54578 (2) | 0.24992 (2) | 0.29310 (2) | 0.03270 (8) | |
Cl1 | 0.66078 (13) | 0.36958 (9) | 0.29922 (6) | 0.0346 (4) | |
Cl2 | 0.54538 (13) | 0.23529 (9) | 0.19162 (6) | 0.0365 (4) | |
F1 | 0.2878 (3) | 0.4982 (2) | 0.31979 (15) | 0.0502 (10) | |
F2 | 0.8500 (4) | 0.0463 (3) | 0.21338 (17) | 0.0788 (15) | |
F3 | 0.2160 (3) | 0.4031 (2) | 0.16942 (16) | 0.0569 (11) | |
F4 | 0.9910 (4) | 0.2071 (3) | 0.24544 (18) | 0.0780 (15) | |
N1 | 0.4023 (4) | 0.3079 (3) | 0.29679 (19) | 0.0318 (12) | |
N2 | 0.6790 (4) | 0.1836 (3) | 0.2967 (2) | 0.0368 (13) | |
N3 | 0.5051 (4) | 0.4258 (3) | 0.20334 (18) | 0.0293 (11) | |
N4 | 0.7826 (4) | 0.3022 (3) | 0.1836 (2) | 0.0381 (13) | |
C1 | 0.4431 (5) | 0.1584 (4) | 0.2827 (3) | 0.0372 (15) | |
C2 | 0.4671 (5) | 0.0790 (4) | 0.2742 (2) | 0.0361 (14) | |
H2 | 0.541059 | 0.063919 | 0.275666 | 0.043* | |
C3 | 0.3836 (5) | 0.0219 (4) | 0.2637 (2) | 0.0344 (14) | |
C4 | 0.2739 (5) | 0.0420 (4) | 0.2615 (3) | 0.0373 (14) | |
C5 | 0.2476 (5) | 0.1200 (4) | 0.2713 (3) | 0.0414 (16) | |
H5 | 0.173341 | 0.134399 | 0.270668 | 0.050* | |
C6 | 0.3312 (5) | 0.1777 (4) | 0.2822 (3) | 0.0396 (15) | |
C7 | 0.3116 (5) | 0.2606 (4) | 0.2912 (3) | 0.0396 (15) | |
C8 | 0.2095 (6) | 0.2952 (4) | 0.2956 (3) | 0.0517 (19) | |
H8 | 0.145714 | 0.262595 | 0.292166 | 0.062* | |
C9 | 0.1989 (6) | 0.3752 (4) | 0.3049 (3) | 0.0533 (19) | |
H9 | 0.129545 | 0.398611 | 0.307147 | 0.064* | |
C10 | 0.2929 (6) | 0.4186 (4) | 0.3106 (3) | 0.0413 (15) | |
C11 | 0.3940 (5) | 0.3859 (4) | 0.3079 (2) | 0.0345 (14) | |
H11 | 0.458001 | 0.418823 | 0.314023 | 0.041* | |
C12 | 0.3874 (5) | −0.0641 (4) | 0.2533 (2) | 0.0374 (14) | |
C13 | 0.4752 (5) | −0.1121 (4) | 0.2537 (2) | 0.0392 (15) | |
H13 | 0.547919 | −0.090953 | 0.259368 | 0.047* | |
C14 | 0.4542 (6) | −0.1921 (4) | 0.2454 (3) | 0.0469 (17) | |
H14 | 0.513275 | −0.226119 | 0.246359 | 0.056* | |
C15 | 0.3487 (6) | −0.2227 (4) | 0.2359 (3) | 0.0477 (17) | |
H15 | 0.335952 | −0.277579 | 0.230407 | 0.057* | |
C16 | 0.2621 (6) | −0.1752 (4) | 0.2341 (3) | 0.0486 (18) | |
H16 | 0.189630 | −0.196769 | 0.226386 | 0.058* | |
C17 | 0.2820 (6) | −0.0953 (4) | 0.2437 (3) | 0.0392 (15) | |
C19 | 0.5649 (5) | 0.2663 (4) | 0.3739 (2) | 0.0361 (15) | |
C20 | 0.5102 (5) | 0.3175 (4) | 0.4140 (2) | 0.0386 (15) | |
H20 | 0.452150 | 0.346860 | 0.403475 | 0.046* | |
C21 | 0.5386 (6) | 0.3266 (4) | 0.4686 (3) | 0.0422 (16) | |
C22 | 0.6223 (6) | 0.2841 (4) | 0.4854 (3) | 0.0506 (18) | |
C23 | 0.6810 (6) | 0.2344 (4) | 0.4468 (3) | 0.054 (2) | |
H23 | 0.739510 | 0.205897 | 0.457842 | 0.065* | |
C24 | 0.6537 (6) | 0.2267 (4) | 0.3920 (3) | 0.0466 (18) | |
C25 | 0.7125 (6) | 0.1782 (4) | 0.3477 (3) | 0.0504 (19) | |
C26 | 0.7959 (7) | 0.1282 (5) | 0.3542 (3) | 0.079 (3) | |
H26 | 0.820772 | 0.125245 | 0.389775 | 0.095* | |
C27 | 0.8427 (7) | 0.0828 (6) | 0.3091 (3) | 0.081 (3) | |
H27 | 0.898635 | 0.047501 | 0.313146 | 0.097* | |
C28 | 0.8065 (6) | 0.0897 (5) | 0.2580 (3) | 0.061 (2) | |
C29 | 0.7246 (5) | 0.1386 (4) | 0.2518 (3) | 0.0452 (17) | |
H29 | 0.699135 | 0.141554 | 0.216303 | 0.054* | |
C30 | 0.4935 (6) | 0.3753 (4) | 0.5176 (3) | 0.0455 (16) | |
C31 | 0.4090 (6) | 0.4299 (4) | 0.5229 (3) | 0.0469 (17) | |
H31 | 0.373580 | 0.442106 | 0.491830 | 0.056* | |
C32 | 0.3800 (6) | 0.4650 (4) | 0.5753 (3) | 0.0509 (18) | |
H32 | 0.324773 | 0.503000 | 0.580377 | 0.061* | |
C33 | 0.4295 (6) | 0.4461 (4) | 0.6200 (3) | 0.0523 (18) | |
H33 | 0.404521 | 0.468694 | 0.655171 | 0.063* | |
C34 | 0.5137 (6) | 0.3955 (4) | 0.6152 (3) | 0.0532 (19) | |
H34 | 0.548834 | 0.384743 | 0.646842 | 0.064* | |
C35 | 0.5477 (6) | 0.3597 (4) | 0.5634 (3) | 0.0516 (18) | |
C36 | 0.6384 (7) | 0.3026 (4) | 0.5477 (3) | 0.0606 (19) | |
C37 | 0.7103 (5) | 0.4728 (4) | 0.2191 (2) | 0.0333 (14) | |
C38 | 0.8207 (5) | 0.4959 (4) | 0.2298 (2) | 0.0333 (14) | |
H38 | 0.875149 | 0.457545 | 0.221596 | 0.040* | |
C39 | 0.8513 (5) | 0.5744 (4) | 0.2522 (2) | 0.0321 (13) | |
C40 | 0.7728 (5) | 0.6323 (4) | 0.2649 (2) | 0.0356 (14) | |
C41 | 0.6632 (5) | 0.6111 (4) | 0.2538 (2) | 0.0353 (14) | |
H41 | 0.609309 | 0.649774 | 0.262333 | 0.042* | |
C42 | 0.6322 (5) | 0.5325 (4) | 0.2301 (2) | 0.0323 (13) | |
C43 | 0.5184 (5) | 0.5046 (4) | 0.2168 (2) | 0.0326 (14) | |
C44 | 0.4306 (5) | 0.5511 (4) | 0.2123 (3) | 0.0402 (16) | |
H44 | 0.441343 | 0.606625 | 0.220849 | 0.048* | |
C45 | 0.3274 (5) | 0.5182 (4) | 0.1955 (3) | 0.0457 (17) | |
H45 | 0.266492 | 0.549695 | 0.192006 | 0.055* | |
C46 | 0.3170 (5) | 0.4387 (4) | 0.1842 (3) | 0.0425 (15) | |
C47 | 0.4038 (5) | 0.3922 (4) | 0.1874 (2) | 0.0388 (15) | |
H47 | 0.393614 | 0.336660 | 0.178452 | 0.047* | |
C48 | 0.9588 (5) | 0.6130 (4) | 0.2682 (2) | 0.0326 (13) | |
C49 | 1.0619 (5) | 0.5829 (4) | 0.2650 (3) | 0.0369 (15) | |
H49 | 1.071729 | 0.528367 | 0.249895 | 0.044* | |
C50 | 1.1525 (5) | 0.6350 (4) | 0.2846 (3) | 0.0404 (15) | |
H50 | 1.224306 | 0.615586 | 0.282469 | 0.049* | |
C51 | 1.1375 (5) | 0.7138 (4) | 0.3069 (3) | 0.0410 (15) | |
H51 | 1.199287 | 0.748038 | 0.320514 | 0.049* | |
C52 | 1.0339 (5) | 0.7441 (4) | 0.3097 (3) | 0.0407 (15) | |
H52 | 1.024465 | 0.798821 | 0.324577 | 0.049* | |
C53 | 0.9449 (5) | 0.6939 (4) | 0.2907 (2) | 0.0362 (14) | |
C54 | 0.8250 (5) | 0.7124 (4) | 0.2907 (3) | 0.0436 (15) | |
C55 | 0.6405 (5) | 0.3491 (4) | 0.1176 (2) | 0.0361 (15) | |
C56 | 0.5656 (5) | 0.3785 (4) | 0.0855 (2) | 0.0379 (15) | |
H56 | 0.512315 | 0.413985 | 0.101879 | 0.045* | |
C57 | 0.5692 (5) | 0.3556 (4) | 0.0291 (2) | 0.0402 (16) | |
C58 | 0.6478 (6) | 0.3044 (4) | 0.0041 (3) | 0.0525 (19) | |
C59 | 0.7243 (6) | 0.2768 (4) | 0.0354 (3) | 0.055 (2) | |
H59 | 0.778854 | 0.242764 | 0.018764 | 0.066* | |
C60 | 0.7212 (5) | 0.2993 (4) | 0.0923 (3) | 0.0443 (17) | |
C61 | 0.8003 (6) | 0.2740 (4) | 0.1290 (3) | 0.0457 (17) | |
C62 | 0.8878 (7) | 0.2270 (5) | 0.1139 (3) | 0.071 (3) | |
H62 | 0.901631 | 0.209550 | 0.076366 | 0.085* | |
C63 | 0.9553 (7) | 0.2049 (5) | 0.1521 (3) | 0.073 (3) | |
H63 | 1.015383 | 0.172193 | 0.141843 | 0.088* | |
C64 | 0.9326 (6) | 0.2316 (5) | 0.2055 (3) | 0.059 (2) | |
C65 | 0.8486 (5) | 0.2816 (4) | 0.2216 (3) | 0.0467 (17) | |
H65 | 0.837442 | 0.301309 | 0.259316 | 0.056* | |
C66 | 0.4987 (5) | 0.3764 (4) | −0.0136 (2) | 0.0394 (15) | |
C67 | 0.4109 (5) | 0.4254 (4) | −0.0093 (3) | 0.0417 (16) | |
H67 | 0.387171 | 0.451617 | 0.025496 | 0.050* | |
C68 | 0.3576 (6) | 0.4355 (4) | −0.0573 (3) | 0.0474 (17) | |
H68 | 0.297780 | 0.469478 | −0.055589 | 0.057* | |
C69 | 0.3930 (6) | 0.3954 (4) | −0.1076 (3) | 0.0492 (18) | |
H69 | 0.356125 | 0.402447 | −0.139937 | 0.059* | |
C70 | 0.4781 (6) | 0.3465 (4) | −0.1121 (3) | 0.0498 (18) | |
H70 | 0.499715 | 0.319041 | −0.147062 | 0.060* | |
C71 | 0.5330 (6) | 0.3373 (4) | −0.0649 (3) | 0.0451 (16) | |
C72 | 0.6298 (6) | 0.2863 (4) | −0.0584 (3) | 0.0574 (18) | |
C82 | 0.0930 (10) | −0.0673 (7) | 0.4255 (4) | 0.116 (4) | |
H82C | 0.027750 | −0.086675 | 0.439677 | 0.139* | 0.67 |
H82D | 0.141652 | −0.111889 | 0.413186 | 0.139* | 0.67 |
H82A | 0.020250 | −0.051112 | 0.414048 | 0.139* | 0.33 |
H82B | 0.107566 | −0.119647 | 0.401457 | 0.139* | 0.33 |
C85 | 0.7518 (7) | 0.3415 (5) | 0.5686 (3) | 0.072 (2) | |
H85A | 0.757472 | 0.352184 | 0.608996 | 0.087* | |
H85B | 0.807278 | 0.302461 | 0.554753 | 0.087* | |
C86 | 0.7833 (6) | 0.4178 (5) | 0.5545 (3) | 0.065 (2) | |
H86A | 0.778654 | 0.408744 | 0.514209 | 0.079* | |
H86B | 0.730941 | 0.458795 | 0.569434 | 0.079* | |
C87 | 0.8986 (6) | 0.4468 (5) | 0.5775 (3) | 0.076 (2) | |
H87A | 0.904995 | 0.449300 | 0.616978 | 0.091* | |
H87B | 0.950903 | 0.407959 | 0.559371 | 0.091* | |
C88 | 0.9306 (6) | 0.5260 (6) | 0.5706 (3) | 0.080 (3) | |
H88A | 0.877039 | 0.564918 | 0.587337 | 0.096* | |
H88B | 0.928573 | 0.523296 | 0.531089 | 0.096* | |
C89 | 1.0455 (7) | 0.5534 (6) | 0.5971 (4) | 0.094 (3) | |
H89A | 1.048696 | 0.551810 | 0.635832 | 0.113* | |
H89B | 1.099215 | 0.516193 | 0.578413 | 0.113* | |
C90 | 1.0773 (8) | 0.6353 (7) | 0.5946 (4) | 0.107 (4) | |
H90A | 1.071429 | 0.638003 | 0.556411 | 0.161* | |
H90B | 1.152732 | 0.648095 | 0.609869 | 0.161* | |
H90C | 1.028379 | 0.673165 | 0.615750 | 0.161* | |
C91 | 0.6265 (8) | 0.2301 (5) | 0.5705 (3) | 0.082 (3) | |
H91A | 0.686897 | 0.194476 | 0.558293 | 0.098* | |
H91B | 0.634704 | 0.247767 | 0.610900 | 0.098* | |
C92 | 0.5211 (8) | 0.1849 (5) | 0.5537 (4) | 0.088 (3) | |
H92A | 0.522596 | 0.157612 | 0.514382 | 0.105* | 0.5 |
H92B | 0.462821 | 0.223804 | 0.556654 | 0.105* | 0.5 |
H92C | 0.508664 | 0.166734 | 0.513390 | 0.105* | 0.5 |
H92D | 0.458686 | 0.216306 | 0.568849 | 0.105* | 0.5 |
C97 | 0.7927 (6) | 0.7465 (4) | 0.3500 (3) | 0.062 (2) | |
H97A | 0.825250 | 0.800349 | 0.363692 | 0.075* | |
H97B | 0.712328 | 0.751005 | 0.348991 | 0.075* | |
C98 | 0.8263 (6) | 0.7003 (5) | 0.3903 (3) | 0.068 (2) | |
H98A | 0.906902 | 0.698104 | 0.393534 | 0.081* | |
H98B | 0.796198 | 0.645730 | 0.376632 | 0.081* | |
C99 | 0.7857 (8) | 0.7372 (7) | 0.4468 (3) | 0.111 (4) | |
H99A | 0.804330 | 0.794232 | 0.457215 | 0.133* | |
H99B | 0.705112 | 0.730912 | 0.444528 | 0.133* | |
C100 | 0.8326 (9) | 0.7022 (8) | 0.4909 (3) | 0.126 (5) | |
H10C | 0.907227 | 0.684879 | 0.482090 | 0.151* | 0.25 |
H10D | 0.787935 | 0.654701 | 0.490350 | 0.151* | 0.25 |
H10A | 0.911814 | 0.715805 | 0.496234 | 0.151* | 0.75 |
H10B | 0.825266 | 0.644221 | 0.476801 | 0.151* | 0.75 |
C103 | 0.7993 (6) | 0.7717 (4) | 0.2570 (3) | 0.067 (2) | |
H10E | 0.719459 | 0.779000 | 0.255319 | 0.080* | |
H10F | 0.834842 | 0.822967 | 0.276603 | 0.080* | |
C104 | 0.8352 (8) | 0.7492 (5) | 0.1991 (3) | 0.081 (3) | |
H10G | 0.795489 | 0.699281 | 0.179994 | 0.097* | |
H10H | 0.913409 | 0.736691 | 0.201994 | 0.097* | |
C109 | 0.6047 (7) | 0.1989 (4) | −0.0844 (3) | 0.069 (2) | |
H10I | 0.597821 | 0.190047 | −0.124604 | 0.082* | |
H10J | 0.667859 | 0.168997 | −0.075397 | 0.082* | |
C110 | 0.5023 (8) | 0.1651 (4) | −0.0672 (3) | 0.078 (3) | |
H11A | 0.439683 | 0.195456 | −0.076171 | 0.094* | 0.6 |
H11B | 0.509556 | 0.174610 | −0.026970 | 0.094* | 0.6 |
H11C | 0.435461 | 0.183672 | −0.083310 | 0.094* | 0.4 |
H11D | 0.500549 | 0.179057 | −0.026943 | 0.094* | 0.4 |
C115 | 0.7326 (6) | 0.3095 (5) | −0.0835 (3) | 0.068 (2) | |
H11E | 0.794181 | 0.278972 | −0.073624 | 0.081* | |
H11F | 0.719449 | 0.292812 | −0.123838 | 0.081* | |
C116 | 0.7680 (6) | 0.3947 (5) | −0.0675 (3) | 0.072 (2) | |
H11G | 0.775317 | 0.415974 | −0.027245 | 0.086* | 0.6 |
H11H | 0.716173 | 0.426711 | −0.083429 | 0.086* | 0.6 |
H11I | 0.776472 | 0.410602 | −0.027028 | 0.086* | 0.4 |
H11J | 0.705369 | 0.423726 | −0.078153 | 0.086* | 0.4 |
C18 | 0.1972 (7) | −0.0316 (5) | 0.2410 (4) | 0.032 (2) | 0.67 |
C73 | 0.1407 (9) | −0.0413 (7) | 0.1833 (4) | 0.046 (3) | 0.67 |
H73A | 0.110500 | −0.095873 | 0.169647 | 0.055* | 0.67 |
H73B | 0.078472 | −0.005603 | 0.186409 | 0.055* | 0.67 |
C74 | 0.2141 (10) | −0.0245 (7) | 0.1410 (4) | 0.063 (3) | 0.67 |
H74A | 0.196198 | −0.062957 | 0.105268 | 0.075* | 0.67 |
H74B | 0.291419 | −0.030717 | 0.152489 | 0.075* | 0.67 |
C75A | 0.1979 (11) | 0.0630 (8) | 0.1348 (6) | 0.078 (4) | 0.67 |
H75A | 0.192894 | 0.098528 | 0.171807 | 0.093* | 0.67 |
H75B | 0.126896 | 0.063752 | 0.114093 | 0.093* | 0.67 |
C76 | 0.2902 (13) | 0.0991 (8) | 0.1053 (6) | 0.091 (4) | 0.67 |
H76A | 0.361282 | 0.102279 | 0.126724 | 0.109* | 0.67 |
H76B | 0.297749 | 0.064005 | 0.068421 | 0.109* | 0.67 |
C77 | 0.2610 (13) | 0.1803 (8) | 0.1004 (6) | 0.093 (5) | 0.67 |
H77A | 0.260904 | 0.216387 | 0.137566 | 0.112* | 0.67 |
H77B | 0.186135 | 0.177800 | 0.082838 | 0.112* | 0.67 |
C78 | 0.3393 (13) | 0.2139 (10) | 0.0675 (6) | 0.099 (6) | 0.67 |
H78A | 0.316268 | 0.266339 | 0.065725 | 0.148* | 0.67 |
H78B | 0.413315 | 0.217826 | 0.085110 | 0.148* | 0.67 |
H78C | 0.338498 | 0.179215 | 0.030347 | 0.148* | 0.67 |
C79 | 0.1089 (7) | −0.0342 (6) | 0.2806 (3) | 0.031 (2) | 0.67 |
H79A | 0.061246 | −0.081563 | 0.264753 | 0.037* | 0.67 |
H79B | 0.063206 | 0.012301 | 0.283291 | 0.037* | 0.67 |
C80 | 0.1507 (8) | −0.0358 (7) | 0.3389 (4) | 0.044 (3) | 0.67 |
H80A | 0.189702 | −0.085112 | 0.337086 | 0.052* | 0.67 |
H80B | 0.203617 | 0.008758 | 0.353973 | 0.052* | 0.67 |
C81 | 0.0589 (9) | −0.0303 (8) | 0.3774 (4) | 0.070 (4) | 0.67 |
H81A | −0.007525 | −0.058240 | 0.356789 | 0.084* | 0.67 |
H81B | 0.041511 | 0.025594 | 0.392399 | 0.084* | 0.67 |
C83 | 0.1498 (15) | −0.0046 (9) | 0.4675 (6) | 0.112 (6) | 0.67 |
H83A | 0.104971 | 0.042356 | 0.479226 | 0.134* | 0.67 |
H83B | 0.221265 | 0.010699 | 0.456761 | 0.134* | 0.67 |
C84 | 0.1615 (19) | −0.0535 (17) | 0.5115 (9) | 0.230 (13) | 0.67 |
H84A | 0.199547 | −0.021065 | 0.545126 | 0.345* | 0.67 |
H84B | 0.088734 | −0.069302 | 0.519359 | 0.345* | 0.67 |
H84C | 0.203336 | −0.100498 | 0.497221 | 0.345* | 0.67 |
C93 | 0.4825 (12) | 0.1203 (8) | 0.5840 (6) | 0.084 (4)* | 0.67 |
H93A | 0.473968 | 0.147361 | 0.622845 | 0.101* | 0.67 |
H93B | 0.409658 | 0.098578 | 0.567413 | 0.101* | 0.67 |
C94 | 0.5575 (13) | 0.0529 (9) | 0.5820 (8) | 0.120 (5)* | 0.67 |
H94A | 0.619080 | 0.069783 | 0.610031 | 0.144* | 0.67 |
H94B | 0.587816 | 0.037092 | 0.545700 | 0.144* | 0.67 |
C95 | 0.4949 (12) | −0.0186 (8) | 0.5925 (7) | 0.096 (4)* | 0.67 |
H95A | 0.468081 | −0.005052 | 0.629582 | 0.115* | 0.67 |
H95B | 0.431870 | −0.035707 | 0.565290 | 0.115* | 0.67 |
C96 | 0.5779 (12) | −0.0827 (9) | 0.5867 (7) | 0.110 (5)* | 0.67 |
H96A | 0.614493 | −0.087680 | 0.552877 | 0.164* | 0.67 |
H96B | 0.540716 | −0.132809 | 0.585495 | 0.164* | 0.67 |
H96C | 0.632181 | −0.069131 | 0.618038 | 0.164* | 0.67 |
C101 | 0.7860 (13) | 0.7246 (9) | 0.5482 (5) | 0.115 (5) | 0.75 |
H10K | 0.705661 | 0.728350 | 0.544291 | 0.139* | 0.75 |
H10L | 0.803316 | 0.683814 | 0.567665 | 0.139* | 0.75 |
C102 | 0.8367 (15) | 0.8019 (8) | 0.5797 (5) | 0.139 (7) | 0.75 |
H10M | 0.808271 | 0.817139 | 0.616031 | 0.208* | 0.75 |
H10N | 0.916130 | 0.797571 | 0.583533 | 0.208* | 0.75 |
H10O | 0.818814 | 0.841951 | 0.560240 | 0.208* | 0.75 |
C105 | 0.794 (3) | 0.8133 (17) | 0.1725 (10) | 0.111 (7) | 0.67 |
H10P | 0.713450 | 0.816360 | 0.173865 | 0.134* | 0.67 |
H10Q | 0.826954 | 0.864942 | 0.192949 | 0.134* | 0.67 |
C106 | 0.8227 (18) | 0.7950 (13) | 0.1140 (8) | 0.143 (7)* | 0.67 |
H10R | 0.750720 | 0.788176 | 0.093022 | 0.171* | 0.67 |
H10S | 0.853620 | 0.845663 | 0.110720 | 0.171* | 0.67 |
C107 | 0.890 (2) | 0.7356 (15) | 0.0790 (10) | 0.230 (12)* | 0.67 |
H10T | 0.867467 | 0.683541 | 0.083316 | 0.276* | 0.67 |
H10U | 0.966718 | 0.745944 | 0.094436 | 0.276* | 0.67 |
C108 | 0.890 (2) | 0.7282 (15) | 0.0180 (9) | 0.203 (10)* | 0.67 |
H10V | 0.938834 | 0.686372 | 0.001511 | 0.305* | 0.67 |
H10W | 0.815853 | 0.715352 | 0.001040 | 0.305* | 0.67 |
H10X | 0.915748 | 0.778160 | 0.012233 | 0.305* | 0.67 |
C111 | 0.4737 (16) | 0.0780 (7) | −0.0919 (9) | 0.059 (5) | 0.6 |
H11K | 0.530236 | 0.048138 | −0.076999 | 0.071* | 0.6 |
H11L | 0.482060 | 0.066949 | −0.131667 | 0.071* | 0.6 |
C112 | 0.3628 (13) | 0.0421 (8) | −0.0852 (7) | 0.071 (4) | 0.6 |
H11M | 0.346641 | 0.062715 | −0.046504 | 0.086* | 0.6 |
H11N | 0.307286 | 0.062984 | −0.107385 | 0.086* | 0.6 |
C113 | 0.345 (2) | −0.0456 (9) | −0.0997 (7) | 0.081 (6) | 0.6 |
H11O | 0.380021 | −0.069343 | −0.133956 | 0.098* | 0.6 |
H11P | 0.265705 | −0.058441 | −0.106427 | 0.098* | 0.6 |
C114 | 0.3912 (18) | −0.0812 (11) | −0.0551 (6) | 0.085 (5) | 0.6 |
H11Q | 0.378859 | −0.138391 | −0.066555 | 0.128* | 0.6 |
H11R | 0.354792 | −0.059350 | −0.021462 | 0.128* | 0.6 |
H11S | 0.469777 | −0.068785 | −0.048369 | 0.128* | 0.6 |
C117 | 0.8800 (12) | 0.3923 (9) | −0.0922 (9) | 0.064 (5) | 0.6 |
H11T | 0.930692 | 0.359371 | −0.076474 | 0.077* | 0.6 |
H11U | 0.871775 | 0.370432 | −0.132406 | 0.077* | 0.6 |
C118 | 0.9217 (11) | 0.4759 (9) | −0.0777 (8) | 0.068 (5) | 0.6 |
H11V | 0.928766 | 0.496950 | −0.037468 | 0.081* | 0.6 |
H11W | 0.869132 | 0.508208 | −0.092901 | 0.081* | 0.6 |
C119 | 1.0319 (12) | 0.4810 (9) | −0.1005 (7) | 0.081 (5) | 0.6 |
H11X | 1.025756 | 0.456671 | −0.140440 | 0.097* | 0.6 |
H11Y | 1.085543 | 0.451415 | −0.083521 | 0.097* | 0.6 |
C120 | 1.0717 (17) | 0.5660 (10) | −0.0893 (8) | 0.088 (5) | 0.6 |
H12A | 1.033368 | 0.590737 | −0.115241 | 0.132* | 0.6 |
H12B | 1.150447 | 0.567901 | −0.093412 | 0.132* | 0.6 |
H12C | 1.057054 | 0.594365 | −0.051892 | 0.132* | 0.6 |
C96B | 0.422 (3) | −0.0451 (19) | 0.5954 (18) | 0.160 (18)* | 0.33 |
H96D | 0.385303 | −0.077240 | 0.615511 | 0.240* | 0.33 |
H96E | 0.422974 | −0.074291 | 0.556922 | 0.240* | 0.33 |
H96F | 0.497369 | −0.032492 | 0.611182 | 0.240* | 0.33 |
C211 | 0.514 (3) | 0.0767 (8) | −0.0906 (19) | 0.080 (11) | 0.4 |
H21A | 0.501978 | 0.061528 | −0.130926 | 0.096* | 0.4 |
H21B | 0.587921 | 0.060241 | −0.080354 | 0.096* | 0.4 |
C212 | 0.427 (2) | 0.0405 (12) | −0.0644 (10) | 0.074 (6) | 0.4 |
H21C | 0.448640 | 0.047594 | −0.025221 | 0.089* | 0.4 |
H21D | 0.357564 | 0.068251 | −0.067001 | 0.089* | 0.4 |
C213 | 0.407 (2) | −0.0457 (13) | −0.0917 (14) | 0.091 (10) | 0.4 |
H21E | 0.473320 | −0.074643 | −0.085155 | 0.109* | 0.4 |
H21F | 0.393822 | −0.053597 | −0.131616 | 0.109* | 0.4 |
C214 | 0.310 (2) | −0.0784 (18) | −0.0695 (13) | 0.098 (9) | 0.4 |
H21G | 0.242674 | −0.070843 | −0.090358 | 0.147* | 0.4 |
H21H | 0.305539 | −0.050746 | −0.030895 | 0.147* | 0.4 |
H21I | 0.318638 | −0.134704 | −0.073020 | 0.147* | 0.4 |
C93B | 0.539 (2) | 0.1162 (14) | 0.5789 (13) | 0.084 (4)* | 0.33 |
H93C | 0.560997 | 0.134687 | 0.618558 | 0.101* | 0.33 |
H93D | 0.595574 | 0.081073 | 0.560567 | 0.101* | 0.33 |
C94B | 0.424 (2) | 0.0746 (19) | 0.5681 (14) | 0.120 (5)* | 0.33 |
H94C | 0.373085 | 0.116767 | 0.564848 | 0.144* | 0.33 |
H94D | 0.423957 | 0.039076 | 0.530810 | 0.144* | 0.33 |
C95B | 0.364 (2) | 0.0278 (17) | 0.5994 (12) | 0.096 (4)* | 0.33 |
H95C | 0.362354 | 0.057840 | 0.638175 | 0.115* | 0.33 |
H95D | 0.287637 | 0.015861 | 0.583680 | 0.115* | 0.33 |
C201 | 0.839 (3) | 0.756 (2) | 0.5486 (10) | 0.115 (5) | 0.25 |
H20A | 0.838947 | 0.725519 | 0.576122 | 0.139* | 0.25 |
H20B | 0.905632 | 0.790656 | 0.555732 | 0.139* | 0.25 |
C202 | 0.741 (3) | 0.803 (3) | 0.5503 (19) | 0.100 (14)* | 0.25 |
H20C | 0.738816 | 0.839751 | 0.586583 | 0.150* | 0.25 |
H20D | 0.741941 | 0.832647 | 0.522586 | 0.150* | 0.25 |
H20E | 0.675690 | 0.767934 | 0.542843 | 0.150* | 0.25 |
C217 | 0.871 (2) | 0.4282 (12) | −0.0873 (17) | 0.070 (8) | 0.4 |
H21J | 0.934923 | 0.405642 | −0.071781 | 0.084* | 0.4 |
H21K | 0.868407 | 0.406015 | −0.127453 | 0.084* | 0.4 |
C218 | 0.8967 (16) | 0.5165 (12) | −0.0766 (12) | 0.067 (6) | 0.4 |
H21L | 0.911211 | 0.537771 | −0.036562 | 0.080* | 0.4 |
H21M | 0.829395 | 0.540899 | −0.087127 | 0.080* | 0.4 |
C219 | 0.9906 (15) | 0.5457 (17) | −0.1038 (10) | 0.080 (6) | 0.4 |
H21N | 0.972985 | 0.532488 | −0.143852 | 0.096* | 0.4 |
H21O | 0.998720 | 0.603649 | −0.090289 | 0.096* | 0.4 |
C220 | 1.096 (2) | 0.510 (2) | −0.0923 (12) | 0.092 (10) | 0.4 |
H22A | 1.153503 | 0.527465 | −0.111753 | 0.138* | 0.4 |
H22B | 1.087759 | 0.452138 | −0.104578 | 0.138* | 0.4 |
H22C | 1.116432 | 0.525538 | −0.052862 | 0.138* | 0.4 |
C205 | 0.831 (6) | 0.800 (4) | 0.159 (3) | 0.111 (7) | 0.33 |
H20F | 0.757340 | 0.789503 | 0.139110 | 0.134* | 0.33 |
H20G | 0.830100 | 0.855351 | 0.181608 | 0.134* | 0.33 |
C206 | 0.909 (4) | 0.802 (3) | 0.1147 (18) | 0.143 (7)* | 0.33 |
H20H | 0.981569 | 0.801510 | 0.133730 | 0.171* | 0.33 |
H20I | 0.897487 | 0.749500 | 0.089005 | 0.171* | 0.33 |
C207 | 0.929 (5) | 0.854 (3) | 0.078 (2) | 0.230 (12)* | 0.33 |
H20J | 0.860036 | 0.857961 | 0.055880 | 0.276* | 0.33 |
H20K | 0.951809 | 0.907378 | 0.099785 | 0.276* | 0.33 |
C208 | 1.015 (4) | 0.821 (3) | 0.040 (2) | 0.203 (10)* | 0.33 |
H20L | 1.027096 | 0.854746 | 0.016332 | 0.305* | 0.33 |
H20M | 1.082702 | 0.817222 | 0.062086 | 0.305* | 0.33 |
H20N | 0.991105 | 0.767900 | 0.018266 | 0.305* | 0.33 |
C75B | 0.062 (2) | −0.0416 (17) | 0.1128 (9) | 0.081 (8)* | 0.33 |
H75C | 0.003189 | −0.080944 | 0.111364 | 0.098* | 0.33 |
H75D | 0.030889 | 0.010929 | 0.125062 | 0.098* | 0.33 |
C78B | 0.065 (2) | −0.0100 (18) | −0.0212 (11) | 0.099 (10)* | 0.33 |
H78D | 0.016386 | −0.003936 | −0.052037 | 0.148* | 0.33 |
H78E | 0.092714 | 0.041892 | 0.000482 | 0.148* | 0.33 |
H78F | 0.125829 | −0.042704 | −0.034972 | 0.148* | 0.33 |
C76B | 0.093 (2) | −0.051 (2) | 0.0573 (9) | 0.105 (11)* | 0.33 |
H76C | 0.128418 | −0.101906 | 0.045581 | 0.126* | 0.33 |
H76D | 0.148233 | −0.009165 | 0.058092 | 0.126* | 0.33 |
C77B | 0.0030 (18) | −0.0478 (15) | 0.0134 (9) | 0.065 (7)* | 0.33 |
H77C | −0.024925 | −0.101109 | −0.006919 | 0.079* | 0.33 |
H77D | −0.058388 | −0.015627 | 0.028907 | 0.079* | 0.33 |
C73B | 0.1165 (18) | −0.0344 (15) | 0.2154 (9) | 0.055 (6)* | 0.33 |
H73C | 0.075511 | 0.014831 | 0.223475 | 0.066* | 0.33 |
H73D | 0.064392 | −0.077379 | 0.216273 | 0.066* | 0.33 |
C74B | 0.149 (2) | −0.049 (2) | 0.1570 (9) | 0.068 (9)* | 0.33 |
H74C | 0.176644 | −0.103082 | 0.146082 | 0.081* | 0.33 |
H74D | 0.210155 | −0.012378 | 0.156911 | 0.081* | 0.33 |
C79B | 0.1465 (19) | −0.0258 (16) | 0.3146 (9) | 0.044 (7)* | 0.33 |
H79C | 0.091717 | 0.015738 | 0.320414 | 0.053* | 0.33 |
H79D | 0.106866 | −0.076752 | 0.309955 | 0.053* | 0.33 |
C80B | 0.224 (2) | −0.0111 (19) | 0.3657 (10) | 0.090 (9)* | 0.33 |
H80C | 0.265158 | 0.038685 | 0.368447 | 0.108* | 0.33 |
H80D | 0.277646 | −0.053432 | 0.358958 | 0.108* | 0.33 |
C81B | 0.183 (3) | −0.006 (2) | 0.4223 (12) | 0.109 (11)* | 0.33 |
H81C | 0.154924 | 0.047647 | 0.436378 | 0.131* | 0.33 |
H81D | 0.246982 | −0.010687 | 0.447107 | 0.131* | 0.33 |
C18B | 0.2000 (13) | −0.0277 (9) | 0.2614 (8) | 0.040 (7)* | 0.33 |
C83B | 0.097 (5) | −0.070 (3) | 0.4842 (9) | 0.220 (17) | 0.33 |
H83C | 0.173621 | −0.065669 | 0.499617 | 0.264* | 0.33 |
H83D | 0.056737 | −0.025869 | 0.505862 | 0.264* | 0.33 |
C84B | 0.046 (2) | −0.1468 (19) | 0.4873 (11) | 0.112 (11) | 0.33 |
H84D | 0.048349 | −0.148942 | 0.525555 | 0.167* | 0.33 |
H84E | −0.030222 | −0.150926 | 0.472325 | 0.167* | 0.33 |
H84F | 0.086362 | −0.190624 | 0.466095 | 0.167* | 0.33 |
C1S | 0.1557 (19) | 0.3347 (15) | 0.0220 (10) | 0.055 (7)* | 0.3 |
H1SA | 0.183661 | 0.367368 | −0.000338 | 0.083* | 0.3 |
H1SB | 0.101026 | 0.296424 | −0.000072 | 0.083* | 0.3 |
H1SC | 0.122049 | 0.368267 | 0.053413 | 0.083* | 0.3 |
C2S | 0.250 (2) | 0.2911 (17) | 0.0423 (12) | 0.080 (9)* | 0.3 |
H2SA | 0.284880 | 0.257675 | 0.010666 | 0.096* | 0.3 |
H2SB | 0.305946 | 0.329665 | 0.064261 | 0.096* | 0.3 |
C3S | 0.208 (3) | 0.240 (2) | 0.0769 (15) | 0.107 (12)* | 0.3 |
H3SA | 0.142194 | 0.208400 | 0.058969 | 0.128* | 0.3 |
H3SB | 0.191658 | 0.272115 | 0.113744 | 0.128* | 0.3 |
C4S | 0.308 (4) | 0.189 (3) | 0.079 (2) | 0.13 (2)* | 0.3 |
H4SA | 0.313263 | 0.146002 | 0.045551 | 0.155* | 0.3 |
H4SB | 0.378179 | 0.220241 | 0.088549 | 0.155* | 0.3 |
C5S | 0.268 (4) | 0.161 (3) | 0.1272 (16) | 0.112 (15)* | 0.3 |
H5SA | 0.320485 | 0.125298 | 0.137508 | 0.167* | 0.3 |
H5SB | 0.260611 | 0.206706 | 0.158421 | 0.167* | 0.3 |
H5SC | 0.196782 | 0.133710 | 0.116143 | 0.167* | 0.3 |
U11 | U22 | U33 | U12 | U13 | U23 | |
Ir1 | 0.02894 (15) | 0.03413 (16) | 0.02566 (14) | 0.00551 (12) | −0.00019 (11) | 0.00046 (11) |
Ir2 | 0.03295 (15) | 0.03058 (15) | 0.03104 (15) | 0.00763 (12) | 0.00348 (12) | 0.00119 (12) |
Cl1 | 0.0407 (9) | 0.0321 (9) | 0.0266 (8) | 0.0021 (7) | −0.0021 (7) | 0.0010 (7) |
Cl2 | 0.0359 (9) | 0.0345 (9) | 0.0322 (8) | 0.0026 (7) | −0.0007 (7) | −0.0027 (7) |
F1 | 0.063 (3) | 0.035 (2) | 0.051 (2) | 0.0159 (19) | 0.007 (2) | 0.0071 (18) |
F2 | 0.080 (3) | 0.096 (4) | 0.052 (3) | 0.058 (3) | 0.013 (2) | 0.000 (2) |
F3 | 0.032 (2) | 0.074 (3) | 0.060 (3) | 0.002 (2) | −0.0080 (19) | 0.012 (2) |
F4 | 0.061 (3) | 0.093 (4) | 0.068 (3) | 0.040 (3) | −0.022 (2) | 0.004 (3) |
N1 | 0.037 (3) | 0.028 (3) | 0.028 (3) | 0.010 (2) | 0.006 (2) | 0.002 (2) |
N2 | 0.034 (3) | 0.040 (3) | 0.032 (3) | 0.013 (2) | 0.004 (2) | 0.003 (2) |
N3 | 0.030 (3) | 0.036 (3) | 0.018 (2) | 0.007 (2) | 0.001 (2) | −0.001 (2) |
N4 | 0.033 (3) | 0.040 (3) | 0.036 (3) | 0.005 (2) | −0.001 (2) | 0.002 (2) |
C1 | 0.033 (3) | 0.045 (3) | 0.034 (3) | 0.012 (3) | 0.008 (3) | 0.010 (3) |
C2 | 0.036 (3) | 0.040 (3) | 0.035 (3) | 0.009 (3) | 0.009 (3) | 0.014 (3) |
C3 | 0.038 (3) | 0.037 (3) | 0.029 (3) | 0.011 (2) | 0.011 (3) | 0.008 (3) |
C4 | 0.038 (3) | 0.038 (3) | 0.038 (4) | 0.009 (3) | 0.007 (3) | 0.012 (3) |
C5 | 0.032 (3) | 0.038 (3) | 0.057 (4) | 0.011 (3) | 0.014 (3) | 0.014 (3) |
C6 | 0.037 (3) | 0.038 (3) | 0.046 (4) | 0.012 (3) | 0.010 (3) | 0.012 (3) |
C7 | 0.035 (3) | 0.035 (3) | 0.046 (4) | 0.008 (3) | 0.008 (3) | 0.005 (3) |
C8 | 0.036 (4) | 0.042 (4) | 0.071 (5) | 0.010 (3) | 0.008 (4) | 0.003 (4) |
C9 | 0.044 (4) | 0.046 (4) | 0.066 (5) | 0.016 (3) | 0.002 (4) | 0.006 (4) |
C10 | 0.052 (4) | 0.032 (3) | 0.037 (4) | 0.013 (3) | 0.004 (3) | 0.004 (3) |
C11 | 0.043 (3) | 0.029 (3) | 0.031 (3) | 0.007 (3) | 0.003 (3) | 0.005 (3) |
C12 | 0.047 (3) | 0.036 (3) | 0.030 (3) | 0.006 (3) | 0.010 (3) | 0.009 (3) |
C13 | 0.042 (4) | 0.038 (3) | 0.035 (4) | 0.009 (3) | 0.012 (3) | 0.003 (3) |
C14 | 0.053 (4) | 0.040 (4) | 0.052 (4) | 0.023 (3) | 0.015 (4) | 0.015 (3) |
C15 | 0.062 (4) | 0.031 (4) | 0.054 (4) | 0.009 (3) | 0.019 (4) | 0.016 (3) |
C16 | 0.052 (4) | 0.037 (3) | 0.061 (5) | 0.006 (3) | 0.017 (4) | 0.017 (4) |
C17 | 0.047 (3) | 0.035 (3) | 0.039 (4) | 0.007 (3) | 0.016 (3) | 0.013 (3) |
C19 | 0.037 (4) | 0.037 (4) | 0.032 (3) | 0.012 (3) | 0.007 (3) | 0.003 (3) |
C20 | 0.050 (4) | 0.031 (4) | 0.035 (3) | 0.010 (3) | 0.010 (3) | 0.007 (3) |
C21 | 0.055 (4) | 0.039 (4) | 0.033 (3) | 0.009 (3) | 0.012 (3) | 0.008 (3) |
C22 | 0.061 (5) | 0.059 (5) | 0.032 (3) | 0.021 (4) | 0.008 (3) | 0.010 (3) |
C23 | 0.059 (5) | 0.064 (5) | 0.037 (3) | 0.024 (4) | 0.000 (3) | 0.009 (3) |
C24 | 0.055 (4) | 0.051 (4) | 0.035 (3) | 0.026 (3) | 0.008 (3) | 0.012 (3) |
C25 | 0.057 (5) | 0.057 (5) | 0.036 (3) | 0.029 (4) | 0.006 (3) | 0.008 (3) |
C26 | 0.077 (6) | 0.109 (7) | 0.044 (4) | 0.059 (5) | −0.001 (4) | 0.006 (4) |
C27 | 0.071 (6) | 0.115 (8) | 0.055 (4) | 0.064 (6) | 0.011 (4) | 0.016 (5) |
C28 | 0.058 (5) | 0.078 (6) | 0.042 (4) | 0.037 (4) | 0.010 (4) | 0.002 (4) |
C29 | 0.041 (4) | 0.052 (4) | 0.036 (3) | 0.015 (3) | 0.006 (3) | −0.003 (3) |
C30 | 0.056 (4) | 0.042 (4) | 0.035 (3) | 0.005 (3) | 0.014 (3) | 0.002 (3) |
C31 | 0.064 (5) | 0.037 (4) | 0.039 (3) | 0.006 (3) | 0.015 (3) | 0.007 (3) |
C32 | 0.065 (5) | 0.037 (4) | 0.044 (4) | 0.004 (4) | 0.018 (3) | −0.004 (3) |
C33 | 0.069 (5) | 0.044 (4) | 0.041 (4) | 0.000 (3) | 0.024 (4) | 0.001 (3) |
C34 | 0.074 (5) | 0.048 (4) | 0.035 (3) | 0.001 (4) | 0.014 (4) | 0.003 (3) |
C35 | 0.063 (5) | 0.053 (4) | 0.040 (3) | 0.011 (4) | 0.015 (3) | 0.009 (3) |
C36 | 0.089 (5) | 0.065 (5) | 0.030 (3) | 0.031 (4) | 0.015 (4) | 0.013 (3) |
C37 | 0.038 (3) | 0.035 (3) | 0.025 (3) | 0.006 (3) | 0.002 (3) | 0.003 (3) |
C38 | 0.036 (3) | 0.038 (3) | 0.026 (3) | 0.011 (3) | 0.004 (3) | 0.007 (3) |
C39 | 0.034 (3) | 0.037 (3) | 0.027 (3) | 0.001 (2) | 0.000 (3) | 0.011 (3) |
C40 | 0.039 (3) | 0.037 (3) | 0.030 (3) | 0.005 (3) | −0.002 (3) | 0.008 (3) |
C41 | 0.034 (3) | 0.037 (3) | 0.033 (3) | 0.008 (3) | 0.000 (3) | 0.006 (3) |
C42 | 0.033 (3) | 0.037 (3) | 0.027 (3) | 0.004 (2) | 0.000 (3) | 0.010 (3) |
C43 | 0.035 (3) | 0.038 (3) | 0.022 (3) | 0.007 (3) | 0.001 (3) | 0.002 (3) |
C44 | 0.037 (3) | 0.043 (4) | 0.038 (4) | 0.012 (3) | 0.000 (3) | 0.007 (3) |
C45 | 0.033 (3) | 0.058 (4) | 0.042 (4) | 0.016 (3) | −0.003 (3) | 0.008 (3) |
C46 | 0.034 (3) | 0.061 (4) | 0.031 (3) | 0.005 (3) | −0.001 (3) | 0.010 (3) |
C47 | 0.033 (3) | 0.049 (4) | 0.028 (3) | 0.007 (3) | 0.000 (3) | 0.000 (3) |
C48 | 0.033 (3) | 0.038 (3) | 0.029 (3) | 0.003 (3) | 0.002 (3) | 0.013 (3) |
C49 | 0.035 (3) | 0.037 (4) | 0.042 (4) | 0.003 (3) | 0.003 (3) | 0.016 (3) |
C50 | 0.034 (3) | 0.048 (4) | 0.042 (4) | −0.001 (3) | 0.004 (3) | 0.014 (3) |
C51 | 0.039 (3) | 0.047 (4) | 0.040 (4) | −0.006 (3) | −0.006 (3) | 0.020 (3) |
C52 | 0.047 (4) | 0.035 (4) | 0.039 (4) | 0.003 (3) | −0.006 (3) | 0.008 (3) |
C53 | 0.040 (3) | 0.039 (3) | 0.031 (3) | 0.005 (3) | 0.003 (3) | 0.012 (3) |
C54 | 0.035 (3) | 0.039 (3) | 0.050 (4) | 0.004 (3) | −0.006 (3) | 0.002 (3) |
C55 | 0.026 (3) | 0.039 (4) | 0.036 (3) | 0.006 (3) | 0.003 (3) | −0.003 (3) |
C56 | 0.036 (4) | 0.046 (4) | 0.027 (3) | 0.008 (3) | 0.004 (3) | 0.001 (3) |
C57 | 0.042 (4) | 0.046 (4) | 0.029 (3) | 0.005 (3) | 0.001 (3) | 0.003 (3) |
C58 | 0.060 (5) | 0.065 (5) | 0.030 (3) | 0.021 (4) | 0.011 (3) | 0.005 (3) |
C59 | 0.060 (5) | 0.070 (5) | 0.034 (3) | 0.026 (4) | 0.013 (3) | 0.007 (3) |
C60 | 0.038 (4) | 0.055 (4) | 0.035 (3) | 0.018 (3) | 0.010 (3) | 0.003 (3) |
C61 | 0.044 (4) | 0.053 (4) | 0.037 (3) | 0.019 (3) | 0.009 (3) | 0.005 (3) |
C62 | 0.070 (5) | 0.091 (6) | 0.049 (4) | 0.049 (5) | 0.015 (4) | 0.010 (4) |
C63 | 0.054 (5) | 0.095 (7) | 0.062 (4) | 0.044 (5) | 0.000 (4) | 0.002 (5) |
C64 | 0.043 (4) | 0.072 (6) | 0.057 (4) | 0.018 (4) | −0.014 (4) | 0.010 (4) |
C65 | 0.038 (4) | 0.048 (4) | 0.045 (4) | 0.006 (3) | −0.011 (3) | −0.001 (3) |
C66 | 0.042 (4) | 0.046 (4) | 0.028 (3) | −0.002 (3) | 0.002 (3) | 0.006 (3) |
C67 | 0.043 (4) | 0.050 (4) | 0.031 (3) | 0.001 (3) | 0.001 (3) | 0.008 (3) |
C68 | 0.041 (4) | 0.060 (5) | 0.042 (3) | −0.005 (3) | −0.007 (3) | 0.018 (3) |
C69 | 0.056 (4) | 0.059 (5) | 0.033 (3) | −0.009 (3) | −0.009 (3) | 0.015 (3) |
C70 | 0.064 (5) | 0.055 (5) | 0.028 (3) | −0.003 (3) | 0.005 (3) | 0.005 (3) |
C71 | 0.053 (4) | 0.048 (4) | 0.033 (3) | 0.000 (3) | 0.010 (3) | 0.006 (3) |
C72 | 0.068 (5) | 0.071 (5) | 0.031 (3) | 0.017 (4) | 0.014 (3) | 0.006 (3) |
C82 | 0.127 (10) | 0.159 (11) | 0.058 (6) | 0.002 (8) | 0.009 (6) | 0.019 (6) |
C85 | 0.083 (5) | 0.098 (6) | 0.032 (4) | 0.035 (4) | 0.001 (4) | 0.010 (4) |
C86 | 0.054 (4) | 0.096 (6) | 0.039 (4) | 0.024 (4) | 0.002 (4) | 0.004 (4) |
C87 | 0.055 (5) | 0.126 (7) | 0.038 (4) | 0.035 (4) | 0.002 (4) | 0.006 (5) |
C88 | 0.058 (5) | 0.127 (7) | 0.047 (5) | 0.020 (5) | 0.006 (4) | 0.006 (5) |
C89 | 0.055 (5) | 0.149 (9) | 0.066 (6) | 0.029 (5) | −0.003 (5) | 0.005 (7) |
C90 | 0.069 (7) | 0.170 (10) | 0.075 (7) | 0.001 (7) | 0.010 (6) | 0.015 (8) |
C91 | 0.127 (8) | 0.066 (5) | 0.049 (5) | 0.024 (5) | −0.007 (5) | 0.010 (4) |
C92 | 0.119 (8) | 0.069 (6) | 0.070 (6) | 0.017 (5) | 0.002 (6) | 0.008 (5) |
C97 | 0.043 (4) | 0.056 (5) | 0.067 (4) | 0.005 (4) | 0.008 (4) | −0.021 (3) |
C98 | 0.050 (5) | 0.090 (6) | 0.047 (4) | −0.006 (4) | 0.010 (4) | −0.012 (4) |
C99 | 0.080 (7) | 0.162 (11) | 0.061 (5) | −0.017 (7) | 0.025 (5) | −0.028 (6) |
C100 | 0.089 (8) | 0.222 (13) | 0.043 (5) | −0.032 (8) | 0.018 (5) | −0.011 (6) |
C103 | 0.055 (5) | 0.034 (4) | 0.106 (5) | −0.002 (4) | −0.031 (5) | 0.019 (4) |
C104 | 0.107 (7) | 0.053 (5) | 0.085 (5) | −0.029 (5) | −0.045 (5) | 0.037 (5) |
C109 | 0.103 (6) | 0.067 (4) | 0.032 (4) | 0.024 (4) | 0.015 (4) | 0.003 (4) |
C110 | 0.127 (8) | 0.052 (4) | 0.056 (5) | 0.012 (5) | 0.026 (5) | 0.010 (4) |
C115 | 0.063 (5) | 0.105 (6) | 0.030 (4) | 0.013 (4) | 0.013 (4) | 0.007 (4) |
C116 | 0.053 (5) | 0.118 (6) | 0.039 (4) | −0.005 (5) | 0.014 (4) | 0.009 (5) |
C18 | 0.043 (5) | 0.036 (5) | 0.020 (5) | 0.003 (3) | 0.006 (4) | 0.010 (4) |
C73 | 0.066 (7) | 0.048 (7) | 0.024 (5) | 0.005 (5) | −0.004 (5) | 0.014 (5) |
C74 | 0.072 (8) | 0.082 (8) | 0.039 (6) | 0.032 (7) | 0.012 (6) | 0.023 (6) |
C75A | 0.082 (9) | 0.084 (8) | 0.074 (9) | 0.017 (7) | 0.011 (7) | 0.030 (7) |
C76 | 0.107 (11) | 0.102 (10) | 0.066 (9) | −0.011 (9) | 0.016 (9) | 0.024 (9) |
C77 | 0.129 (14) | 0.084 (9) | 0.063 (10) | −0.060 (9) | −0.021 (9) | 0.024 (8) |
C78 | 0.126 (14) | 0.108 (12) | 0.041 (8) | −0.063 (12) | 0.010 (8) | −0.016 (7) |
C79 | 0.030 (5) | 0.038 (5) | 0.025 (4) | 0.005 (4) | −0.002 (4) | 0.009 (4) |
C80 | 0.044 (6) | 0.067 (8) | 0.018 (5) | 0.027 (6) | 0.007 (4) | 0.007 (5) |
C81 | 0.074 (8) | 0.096 (10) | 0.042 (6) | 0.022 (7) | 0.034 (6) | 0.014 (6) |
C83 | 0.147 (16) | 0.106 (12) | 0.092 (10) | −0.004 (11) | 0.000 (10) | 0.044 (8) |
C84 | 0.21 (3) | 0.43 (3) | 0.131 (14) | 0.20 (2) | 0.069 (14) | 0.19 (2) |
C101 | 0.099 (12) | 0.157 (13) | 0.073 (6) | −0.028 (10) | 0.045 (7) | −0.009 (7) |
C102 | 0.215 (19) | 0.111 (12) | 0.055 (8) | 0.042 (11) | 0.008 (11) | −0.039 (8) |
C105 | 0.15 (3) | 0.079 (13) | 0.116 (16) | −0.001 (11) | −0.030 (11) | 0.055 (14) |
C111 | 0.090 (13) | 0.054 (6) | 0.033 (8) | 0.030 (6) | 0.013 (10) | 0.007 (7) |
C112 | 0.097 (11) | 0.048 (7) | 0.059 (10) | 0.013 (8) | 0.006 (9) | −0.005 (7) |
C113 | 0.119 (16) | 0.048 (7) | 0.064 (10) | 0.020 (9) | −0.015 (13) | −0.006 (8) |
C114 | 0.119 (15) | 0.070 (11) | 0.066 (10) | 0.003 (12) | −0.002 (11) | 0.019 (9) |
C117 | 0.056 (8) | 0.098 (12) | 0.044 (10) | 0.008 (8) | 0.006 (7) | 0.025 (11) |
C118 | 0.039 (8) | 0.109 (12) | 0.070 (11) | 0.000 (8) | −0.006 (7) | 0.053 (12) |
C119 | 0.035 (7) | 0.150 (14) | 0.071 (11) | −0.017 (10) | −0.013 (8) | 0.056 (11) |
C120 | 0.053 (11) | 0.144 (14) | 0.074 (12) | −0.018 (11) | 0.006 (10) | 0.043 (13) |
C211 | 0.10 (2) | 0.058 (8) | 0.08 (2) | 0.018 (11) | 0.010 (18) | 0.013 (12) |
C212 | 0.084 (17) | 0.049 (9) | 0.081 (17) | 0.004 (11) | −0.018 (13) | 0.008 (11) |
C213 | 0.12 (2) | 0.049 (11) | 0.09 (2) | 0.000 (14) | 0.003 (19) | 0.006 (13) |
C214 | 0.12 (2) | 0.075 (18) | 0.10 (2) | −0.025 (17) | −0.025 (18) | 0.037 (17) |
C201 | 0.099 (12) | 0.157 (13) | 0.073 (6) | −0.028 (10) | 0.045 (7) | −0.009 (7) |
C217 | 0.033 (11) | 0.094 (15) | 0.08 (2) | 0.020 (12) | 0.028 (13) | 0.013 (18) |
C218 | 0.030 (10) | 0.102 (15) | 0.073 (15) | 0.008 (10) | −0.003 (10) | 0.032 (15) |
C219 | 0.050 (12) | 0.116 (19) | 0.070 (15) | −0.003 (12) | 0.010 (11) | 0.017 (14) |
C220 | 0.043 (13) | 0.16 (3) | 0.065 (16) | 0.010 (17) | 0.004 (12) | 0.01 (2) |
C205 | 0.15 (3) | 0.079 (13) | 0.116 (16) | −0.001 (11) | −0.030 (11) | 0.055 (14) |
C83B | 0.25 (4) | 0.33 (3) | 0.164 (19) | 0.05 (3) | 0.08 (2) | 0.20 (3) |
C84B | 0.10 (2) | 0.20 (3) | 0.056 (17) | 0.10 (2) | 0.037 (16) | 0.062 (19) |
Ir1—Cl1 | 2.5123 (15) | C116—H11G | 0.9900 |
Ir1—Cl2 | 2.5088 (16) | C116—H11H | 0.9900 |
Ir1—N3 | 2.031 (5) | C116—H11I | 0.9900 |
Ir1—N4 | 2.034 (5) | C116—H11J | 0.9900 |
Ir1—C37 | 2.001 (6) | C116—C117 | 1.545 (11) |
Ir1—C55 | 2.015 (6) | C116—C217 | 1.555 (13) |
Ir2—Cl1 | 2.4854 (16) | C18—C73 | 1.546 (10) |
Ir2—Cl2 | 2.5218 (15) | C18—C79 | 1.536 (9) |
Ir2—N1 | 2.043 (5) | C18—C73B | 1.14 (2) |
Ir2—N2 | 2.034 (5) | C18—C79B | 1.99 (2) |
Ir2—C1 | 1.983 (7) | C18—C18B | 0.504 (19) |
Ir2—C19 | 1.994 (6) | C73—H73A | 0.9900 |
F1—C10 | 1.364 (7) | C73—H73B | 0.9900 |
F2—C28 | 1.339 (7) | C73—C74 | 1.529 (11) |
F3—C46 | 1.365 (7) | C73—C75B | 1.97 (2) |
F4—C64 | 1.368 (8) | C73—C73B | 0.86 (2) |
N1—C7 | 1.358 (8) | C73—C74B | 0.66 (2) |
N1—C11 | 1.335 (7) | C73—C18B | 2.02 (2) |
N2—C25 | 1.359 (8) | C74—H74A | 0.9900 |
N2—C29 | 1.366 (7) | C74—H74B | 0.9900 |
N3—C43 | 1.345 (7) | C74—C75A | 1.604 (16) |
N3—C47 | 1.360 (7) | C74—C75B | 1.94 (3) |
N4—C61 | 1.377 (8) | C74—C74B | 1.06 (3) |
N4—C65 | 1.345 (8) | C75A—H75A | 0.9900 |
C1—C2 | 1.398 (8) | C75A—H75B | 0.9900 |
C1—C6 | 1.419 (8) | C75A—C76 | 1.609 (18) |
C2—H2 | 0.9500 | C76—H76A | 0.9900 |
C2—C3 | 1.389 (8) | C76—H76B | 0.9900 |
C3—C4 | 1.399 (8) | C76—C77 | 1.513 (12) |
C3—C12 | 1.470 (8) | C77—H77A | 0.9900 |
C4—C5 | 1.377 (8) | C77—H77B | 0.9900 |
C4—C18 | 1.545 (10) | C77—C78 | 1.525 (13) |
C4—C18B | 1.516 (16) | C78—H78A | 0.9800 |
C5—H5 | 0.9500 | C78—H78B | 0.9800 |
C5—C6 | 1.396 (9) | C78—H78C | 0.9800 |
C6—C7 | 1.445 (9) | C79—H79A | 0.9900 |
C7—C8 | 1.400 (9) | C79—H79B | 0.9900 |
C8—H8 | 0.9500 | C79—C80 | 1.540 (9) |
C8—C9 | 1.375 (9) | C79—C73B | 1.66 (2) |
C9—H9 | 0.9500 | C79—C79B | 0.93 (2) |
C9—C10 | 1.354 (9) | C79—C18B | 1.265 (17) |
C10—C11 | 1.373 (9) | C80—H80A | 0.9900 |
C11—H11 | 0.9500 | C80—H80B | 0.9900 |
C12—C13 | 1.379 (8) | C80—C81 | 1.528 (10) |
C12—C17 | 1.380 (9) | C80—C79B | 0.68 (2) |
C13—H13 | 0.9500 | C80—C80B | 1.10 (3) |
C13—C14 | 1.387 (9) | C81—H81A | 0.9900 |
C14—H14 | 0.9500 | C81—H81B | 0.9900 |
C14—C15 | 1.378 (10) | C81—C79B | 2.00 (2) |
C15—H15 | 0.9500 | C81—C81B | 1.82 (4) |
C15—C16 | 1.368 (9) | C83—H83A | 0.9900 |
C16—H16 | 0.9500 | C83—H83B | 0.9900 |
C16—C17 | 1.380 (9) | C83—C84 | 1.579 (12) |
C17—C18 | 1.551 (10) | C83—C81B | 1.24 (3) |
C17—C18B | 1.563 (16) | C83—C83B | 1.49 (4) |
C19—C20 | 1.388 (8) | C84—H84A | 0.9800 |
C19—C24 | 1.417 (9) | C84—H84B | 0.9800 |
C20—H20 | 0.9500 | C84—H84C | 0.9800 |
C20—C21 | 1.375 (9) | C84—C83B | 1.01 (5) |
C21—C22 | 1.388 (9) | C93—H93A | 0.9900 |
C21—C30 | 1.461 (8) | C93—H93B | 0.9900 |
C22—C23 | 1.383 (9) | C93—C94 | 1.505 (12) |
C22—C36 | 1.527 (9) | C94—H94A | 0.9900 |
C23—H23 | 0.9500 | C94—H94B | 0.9900 |
C23—C24 | 1.382 (9) | C94—C95 | 1.556 (12) |
C24—C25 | 1.462 (9) | C95—H95A | 0.9900 |
C25—C26 | 1.389 (9) | C95—H95B | 0.9900 |
C26—H26 | 0.9500 | C95—C96 | 1.516 (12) |
C26—C27 | 1.379 (10) | C96—H96A | 0.9800 |
C27—H27 | 0.9500 | C96—H96B | 0.9800 |
C27—C28 | 1.382 (10) | C96—H96C | 0.9800 |
C28—C29 | 1.359 (9) | C101—H10K | 0.9900 |
C29—H29 | 0.9500 | C101—H10L | 0.9900 |
C30—C31 | 1.414 (9) | C101—C102 | 1.492 (12) |
C30—C35 | 1.393 (10) | C102—H10M | 0.9800 |
C31—H31 | 0.9500 | C102—H10N | 0.9800 |
C31—C32 | 1.386 (9) | C102—H10O | 0.9800 |
C32—H32 | 0.9500 | C105—H10P | 0.9900 |
C32—C33 | 1.372 (10) | C105—H10Q | 0.9900 |
C33—H33 | 0.9500 | C105—C106 | 1.504 (13) |
C33—C34 | 1.364 (10) | C106—H10R | 0.9900 |
C34—H34 | 0.9500 | C106—H10S | 0.9900 |
C34—C35 | 1.398 (9) | C106—C107 | 1.484 (11) |
C35—C36 | 1.513 (10) | C107—H10T | 0.9900 |
C36—C85 | 1.542 (9) | C107—H10U | 0.9900 |
C36—C91 | 1.542 (9) | C107—C108 | 1.520 (11) |
C37—C38 | 1.399 (8) | C108—H10V | 0.9800 |
C37—C42 | 1.418 (8) | C108—H10W | 0.9800 |
C38—H38 | 0.9500 | C108—H10X | 0.9800 |
C38—C39 | 1.387 (8) | C111—H11K | 0.9900 |
C39—C40 | 1.403 (8) | C111—H11L | 0.9900 |
C39—C48 | 1.460 (8) | C111—C112 | 1.530 (12) |
C40—C41 | 1.382 (8) | C112—H11M | 0.9900 |
C40—C54 | 1.506 (9) | C112—H11N | 0.9900 |
C41—H41 | 0.9500 | C112—C113 | 1.501 (12) |
C41—C42 | 1.394 (8) | C113—H11O | 0.9900 |
C42—C43 | 1.463 (8) | C113—H11P | 0.9900 |
C43—C44 | 1.379 (8) | C113—C114 | 1.514 (12) |
C44—H44 | 0.9500 | C114—H11Q | 0.9800 |
C44—C45 | 1.379 (9) | C114—H11R | 0.9800 |
C45—H45 | 0.9500 | C114—H11S | 0.9800 |
C45—C46 | 1.356 (9) | C117—H11T | 0.9900 |
C46—C47 | 1.363 (9) | C117—H11U | 0.9900 |
C47—H47 | 0.9500 | C117—C118 | 1.497 (12) |
C48—C49 | 1.378 (8) | C118—H11V | 0.9900 |
C48—C53 | 1.407 (8) | C118—H11W | 0.9900 |
C49—H49 | 0.9500 | C118—C119 | 1.516 (12) |
C49—C50 | 1.409 (8) | C119—H11X | 0.9900 |
C50—H50 | 0.9500 | C119—H11Y | 0.9900 |
C50—C51 | 1.375 (9) | C119—C120 | 1.517 (13) |
C51—H51 | 0.9500 | C120—H12A | 0.9800 |
C51—C52 | 1.385 (9) | C120—H12B | 0.9800 |
C52—H52 | 0.9500 | C120—H12C | 0.9800 |
C52—C53 | 1.375 (9) | C96B—H96D | 0.9800 |
C53—C54 | 1.512 (9) | C96B—H96E | 0.9800 |
C54—C97 | 1.549 (8) | C96B—H96F | 0.9800 |
C54—C103 | 1.535 (8) | C96B—C95B | 1.461 (14) |
C55—C56 | 1.383 (8) | C211—H21A | 0.9900 |
C55—C60 | 1.406 (8) | C211—H21B | 0.9900 |
C56—H56 | 0.9500 | C211—C212 | 1.519 (14) |
C56—C57 | 1.388 (8) | C212—H21C | 0.9900 |
C57—C58 | 1.398 (9) | C212—H21D | 0.9900 |
C57—C66 | 1.465 (9) | C212—C213 | 1.504 (14) |
C58—C59 | 1.366 (9) | C213—H21E | 0.9900 |
C58—C72 | 1.535 (9) | C213—H21F | 0.9900 |
C59—H59 | 0.9500 | C213—C214 | 1.522 (14) |
C59—C60 | 1.398 (9) | C214—H21G | 0.9800 |
C60—C61 | 1.457 (9) | C214—H21H | 0.9800 |
C61—C62 | 1.379 (9) | C214—H21I | 0.9800 |
C62—H62 | 0.9500 | C93B—H93C | 0.9900 |
C62—C63 | 1.371 (10) | C93B—H93D | 0.9900 |
C63—H63 | 0.9500 | C93B—C94B | 1.566 (14) |
C63—C64 | 1.361 (10) | C94B—H94C | 0.9900 |
C64—C65 | 1.378 (9) | C94B—H94D | 0.9900 |
C65—H65 | 0.9500 | C94B—C95B | 1.500 (14) |
C66—C67 | 1.383 (9) | C95B—H95C | 0.9900 |
C66—C71 | 1.401 (8) | C95B—H95D | 0.9900 |
C67—H67 | 0.9500 | C201—H20A | 0.9900 |
C67—C68 | 1.400 (9) | C201—H20B | 0.9900 |
C68—H68 | 0.9500 | C201—C202 | 1.46 (2) |
C68—C69 | 1.388 (9) | C202—H20C | 0.9800 |
C69—H69 | 0.9500 | C202—H20D | 0.9800 |
C69—C70 | 1.354 (10) | C202—H20E | 0.9800 |
C70—H70 | 0.9500 | C217—H21J | 0.9900 |
C70—C71 | 1.383 (9) | C217—H21K | 0.9900 |
C71—C72 | 1.525 (10) | C217—C218 | 1.530 (13) |
C72—C109 | 1.526 (8) | C218—H21L | 0.9900 |
C72—C115 | 1.548 (8) | C218—H21M | 0.9900 |
C82—H82C | 0.9900 | C218—C219 | 1.533 (13) |
C82—H82D | 0.9900 | C219—H21N | 0.9900 |
C82—H82A | 0.9900 | C219—H21O | 0.9900 |
C82—H82B | 0.9900 | C219—C220 | 1.496 (14) |
C82—C81 | 1.565 (11) | C220—H22A | 0.9800 |
C82—C83 | 1.453 (12) | C220—H22B | 0.9800 |
C82—C81B | 1.57 (3) | C220—H22C | 0.9800 |
C82—C83B | 1.502 (14) | C205—H20F | 0.9900 |
C85—H85A | 0.9900 | C205—H20G | 0.9900 |
C85—H85B | 0.9900 | C205—C206 | 1.527 (15) |
C85—C86 | 1.530 (9) | C206—H20H | 0.9900 |
C86—H86A | 0.9900 | C206—H20I | 0.9900 |
C86—H86B | 0.9900 | C206—C207 | 1.49 (6) |
C86—C87 | 1.523 (9) | C207—H20J | 0.9900 |
C87—H87A | 0.9900 | C207—H20K | 0.9900 |
C87—H87B | 0.9900 | C207—C208 | 1.49 (2) |
C87—C88 | 1.500 (9) | C208—H20L | 0.9800 |
C88—H88A | 0.9900 | C208—H20M | 0.9800 |
C88—H88B | 0.9900 | C208—H20N | 0.9800 |
C88—C89 | 1.537 (9) | C75B—H75C | 0.9900 |
C89—H89A | 0.9900 | C75B—H75D | 0.9900 |
C89—H89B | 0.9900 | C75B—C76B | 1.450 (18) |
C89—C90 | 1.509 (10) | C75B—C74B | 1.523 (18) |
C90—H90A | 0.9800 | C78B—H78D | 0.9800 |
C90—H90B | 0.9800 | C78B—H78E | 0.9800 |
C90—H90C | 0.9800 | C78B—H78F | 0.9800 |
C91—H91A | 0.9900 | C78B—C77B | 1.471 (8) |
C91—H91B | 0.9900 | C76B—H76C | 0.9900 |
C91—C92 | 1.488 (9) | C76B—H76D | 0.9900 |
C92—H92A | 0.9900 | C76B—C77B | 1.525 (13) |
C92—H92B | 0.9900 | C77B—H77C | 0.9900 |
C92—H92C | 0.9900 | C77B—H77D | 0.9900 |
C92—H92D | 0.9900 | C73B—H73C | 0.9900 |
C92—C93 | 1.613 (11) | C73B—H73D | 0.9900 |
C92—C93B | 1.522 (13) | C73B—C74B | 1.517 (18) |
C97—H97A | 0.9900 | C73B—C18B | 1.483 (17) |
C97—H97B | 0.9900 | C74B—H74C | 0.9900 |
C97—C98 | 1.507 (9) | C74B—H74D | 0.9900 |
C98—H98A | 0.9900 | C79B—H79C | 0.9900 |
C98—H98B | 0.9900 | C79B—H79D | 0.9900 |
C98—C99 | 1.532 (8) | C79B—C80B | 1.521 (18) |
C99—H99A | 0.9900 | C79B—C18B | 1.533 (17) |
C99—H99B | 0.9900 | C80B—H80C | 0.9900 |
C99—C100 | 1.499 (11) | C80B—H80D | 0.9900 |
C100—H10C | 0.9900 | C80B—C81B | 1.530 (18) |
C100—H10D | 0.9900 | C81B—H81C | 0.9900 |
C100—H10A | 0.9900 | C81B—H81D | 0.9900 |
C100—H10B | 0.9900 | C83B—H83C | 0.9900 |
C100—C101 | 1.555 (12) | C83B—H83D | 0.9900 |
C100—C201 | 1.523 (12) | C83B—C84B | 1.501 (15) |
C103—H10E | 0.9900 | C84B—H84D | 0.9800 |
C103—H10F | 0.9900 | C84B—H84E | 0.9800 |
C103—C104 | 1.516 (9) | C84B—H84F | 0.9800 |
C104—H10G | 0.9903 | C1S—H1SA | 0.9800 |
C104—H10H | 0.9900 | C1S—H1SB | 0.9800 |
C104—C105 | 1.537 (12) | C1S—H1SC | 0.9800 |
C104—C205 | 1.534 (14) | C1S—C2S | 1.53 (2) |
C109—H10I | 0.9900 | C2S—H2SA | 0.9900 |
C109—H10J | 0.9900 | C2S—H2SB | 0.9900 |
C109—C110 | 1.520 (9) | C2S—C3S | 1.52 (3) |
C110—H11A | 0.9900 | C3S—H3SA | 0.9900 |
C110—H11B | 0.9900 | C3S—H3SB | 0.9900 |
C110—H11C | 0.9900 | C3S—C4S | 1.55 (3) |
C110—H11D | 0.9900 | C4S—H4SA | 0.9900 |
C110—C111 | 1.526 (11) | C4S—H4SB | 0.9900 |
C110—C211 | 1.528 (14) | C4S—C5S | 1.54 (3) |
C115—H11E | 0.9900 | C5S—H5SA | 0.9800 |
C115—H11F | 0.9900 | C5S—H5SB | 0.9800 |
C115—C116 | 1.499 (9) | C5S—H5SC | 0.9800 |
Cl2—Ir1—Cl1 | 83.11 (5) | C74B—C74—C75A | 116 (2) |
N3—Ir1—Cl1 | 94.59 (13) | C74B—C74—C75B | 51.4 (14) |
N3—Ir1—Cl2 | 94.04 (15) | C74—C75A—H75A | 108.0 |
N3—Ir1—N4 | 171.84 (19) | C74—C75A—H75B | 108.0 |
N4—Ir1—Cl1 | 93.53 (15) | C74—C75A—C76 | 117.2 (10) |
N4—Ir1—Cl2 | 87.70 (15) | H75A—C75A—H75B | 107.2 |
C37—Ir1—Cl1 | 87.52 (17) | C76—C75A—H75A | 108.0 |
C37—Ir1—Cl2 | 168.90 (17) | C76—C75A—H75B | 108.0 |
C37—Ir1—N3 | 80.7 (2) | C75A—C76—H76A | 109.5 |
C37—Ir1—N4 | 98.9 (2) | C75A—C76—H76B | 109.5 |
C37—Ir1—C55 | 95.6 (2) | H76A—C76—H76B | 108.0 |
C55—Ir1—Cl1 | 173.97 (18) | C77—C76—C75A | 110.9 (12) |
C55—Ir1—Cl2 | 94.28 (19) | C77—C76—H76A | 109.5 |
C55—Ir1—N3 | 91.0 (2) | C77—C76—H76B | 109.5 |
C55—Ir1—N4 | 80.9 (2) | C76—C77—H77A | 108.9 |
Cl1—Ir2—Cl2 | 83.39 (5) | C76—C77—H77B | 108.9 |
N1—Ir2—Cl1 | 94.21 (15) | C76—C77—C78 | 113.2 (14) |
N1—Ir2—Cl2 | 91.21 (14) | H77A—C77—H77B | 107.7 |
N2—Ir2—Cl1 | 92.18 (16) | C78—C77—H77A | 108.9 |
N2—Ir2—Cl2 | 94.92 (14) | C78—C77—H77B | 108.9 |
N2—Ir2—N1 | 171.6 (2) | C77—C78—H78A | 109.5 |
C1—Ir2—Cl1 | 173.83 (18) | C77—C78—H78B | 109.5 |
C1—Ir2—Cl2 | 92.49 (18) | C77—C78—H78C | 109.5 |
C1—Ir2—N1 | 81.3 (2) | H78A—C78—H78B | 109.5 |
C1—Ir2—N2 | 92.7 (2) | H78A—C78—H78C | 109.5 |
C1—Ir2—C19 | 93.4 (3) | H78B—C78—H78C | 109.5 |
C19—Ir2—Cl1 | 91.01 (19) | C18—C79—H79A | 108.3 |
C19—Ir2—Cl2 | 173.02 (19) | C18—C79—H79B | 108.3 |
C19—Ir2—N1 | 93.3 (2) | C18—C79—C80 | 115.8 (7) |
C19—Ir2—N2 | 81.1 (2) | C18—C79—C73B | 41.6 (8) |
Ir2—Cl1—Ir1 | 96.88 (5) | H79A—C79—H79B | 107.4 |
Ir1—Cl2—Ir2 | 96.04 (5) | C80—C79—H79A | 108.3 |
C7—N1—Ir2 | 114.3 (4) | C80—C79—H79B | 108.3 |
C11—N1—Ir2 | 125.1 (4) | C80—C79—C73B | 157.3 (10) |
C11—N1—C7 | 120.4 (5) | C73B—C79—H79A | 83.2 |
C25—N2—Ir2 | 114.9 (4) | C73B—C79—H79B | 85.6 |
C25—N2—C29 | 120.5 (5) | C79B—C79—C18 | 104.9 (15) |
C29—N2—Ir2 | 124.0 (4) | C79B—C79—H79A | 122.0 |
C43—N3—Ir1 | 116.2 (4) | C79B—C79—H79B | 105.2 |
C43—N3—C47 | 119.6 (5) | C79B—C79—C80 | 14.3 (16) |
C47—N3—Ir1 | 123.6 (4) | C79B—C79—C73B | 145.9 (17) |
C61—N4—Ir1 | 115.1 (4) | C79B—C79—C18B | 87.4 (15) |
C65—N4—Ir1 | 124.8 (4) | C18B—C79—C18 | 17.6 (9) |
C65—N4—C61 | 119.7 (6) | C18B—C79—H79A | 119.9 |
C2—C1—Ir2 | 128.4 (5) | C18B—C79—H79B | 113.4 |
C2—C1—C6 | 117.3 (6) | C18B—C79—C80 | 98.6 (11) |
C6—C1—Ir2 | 114.3 (5) | C18B—C79—C73B | 58.9 (9) |
C1—C2—H2 | 119.8 | C79—C80—H80A | 109.0 |
C3—C2—C1 | 120.4 (6) | C79—C80—H80B | 109.0 |
C3—C2—H2 | 119.8 | H80A—C80—H80B | 107.8 |
C2—C3—C4 | 121.3 (6) | C81—C80—C79 | 112.8 (8) |
C2—C3—C12 | 130.8 (6) | C81—C80—H80A | 109.0 |
C4—C3—C12 | 108.0 (6) | C81—C80—H80B | 109.0 |
C3—C4—C18 | 111.6 (6) | C79B—C80—C79 | 20 (2) |
C3—C4—C18B | 110.6 (8) | C79B—C80—H80A | 113.4 |
C5—C4—C3 | 119.6 (6) | C79B—C80—H80B | 89.8 |
C5—C4—C18 | 128.4 (6) | C79B—C80—C81 | 125 (2) |
C5—C4—C18B | 128.1 (8) | C79B—C80—C80B | 115 (3) |
C18B—C4—C18 | 18.9 (7) | C80B—C80—C79 | 134.1 (17) |
C4—C5—H5 | 120.3 | C80B—C80—H80A | 81.0 |
C4—C5—C6 | 119.4 (6) | C80B—C80—H80B | 30.8 |
C6—C5—H5 | 120.3 | C80B—C80—C81 | 104.9 (16) |
C1—C6—C7 | 114.7 (6) | C82—C81—H81A | 109.5 |
C5—C6—C1 | 122.0 (6) | C82—C81—H81B | 109.5 |
C5—C6—C7 | 123.3 (6) | C82—C81—C79B | 127.0 (11) |
N1—C7—C6 | 115.5 (5) | C82—C81—C81B | 54.4 (11) |
N1—C7—C8 | 118.6 (6) | C80—C81—C82 | 110.8 (9) |
C8—C7—C6 | 125.9 (6) | C80—C81—H81A | 109.5 |
C7—C8—H8 | 119.1 | C80—C81—H81B | 109.5 |
C9—C8—C7 | 121.8 (7) | C80—C81—C79B | 16.3 (8) |
C9—C8—H8 | 119.1 | C80—C81—C81B | 75.1 (10) |
C8—C9—H9 | 121.9 | H81A—C81—H81B | 108.1 |
C10—C9—C8 | 116.3 (7) | C79B—C81—H81A | 99.1 |
C10—C9—H9 | 121.9 | C79B—C81—H81B | 102.3 |
F1—C10—C11 | 118.2 (6) | C81B—C81—H81A | 162.8 |
C9—C10—F1 | 119.0 (6) | C81B—C81—H81B | 85.0 |
C9—C10—C11 | 122.8 (6) | C81B—C81—C79B | 88.6 (11) |
N1—C11—C10 | 120.0 (6) | C82—C83—H83A | 112.7 |
N1—C11—H11 | 120.0 | C82—C83—H83B | 112.7 |
C10—C11—H11 | 120.0 | C82—C83—C84 | 95.0 (13) |
C13—C12—C3 | 130.4 (6) | C82—C83—C83B | 61.4 (11) |
C13—C12—C17 | 120.8 (6) | H83A—C83—H83B | 110.2 |
C17—C12—C3 | 108.8 (6) | C84—C83—H83A | 112.7 |
C12—C13—H13 | 120.9 | C84—C83—H83B | 112.7 |
C12—C13—C14 | 118.1 (6) | C81B—C83—C82 | 70.5 (18) |
C14—C13—H13 | 120.9 | C81B—C83—H83A | 108.4 |
C13—C14—H14 | 119.6 | C81B—C83—H83B | 47.9 |
C15—C14—C13 | 120.7 (6) | C81B—C83—C84 | 139 (3) |
C15—C14—H14 | 119.7 | C81B—C83—C83B | 128 (2) |
C14—C15—H15 | 119.5 | C83B—C83—H83A | 107.7 |
C16—C15—C14 | 121.0 (6) | C83B—C83—H83B | 140.1 |
C16—C15—H15 | 119.5 | C83B—C83—C84 | 38.1 (18) |
C15—C16—H16 | 120.7 | C83—C84—H84A | 109.5 |
C15—C16—C17 | 118.7 (7) | C83—C84—H84B | 109.5 |
C17—C16—H16 | 120.7 | C83—C84—H84C | 109.5 |
C12—C17—C18 | 111.9 (6) | H84A—C84—H84B | 109.5 |
C12—C17—C18B | 109.3 (8) | H84A—C84—H84C | 109.5 |
C16—C17—C12 | 120.7 (6) | H84B—C84—H84C | 109.5 |
C16—C17—C18 | 127.2 (7) | C83B—C84—C83 | 66.1 (19) |
C16—C17—C18B | 127.8 (8) | C83B—C84—H84A | 154.4 |
C18—C17—C18B | 18.6 (7) | C83B—C84—H84B | 53.9 |
C20—C19—Ir2 | 128.1 (5) | C83B—C84—H84C | 95.3 |
C20—C19—C24 | 116.9 (6) | C92—C93—H93A | 108.3 |
C24—C19—Ir2 | 114.6 (4) | C92—C93—H93B | 108.3 |
C19—C20—H20 | 119.4 | H93A—C93—H93B | 107.4 |
C21—C20—C19 | 121.2 (6) | C94—C93—C92 | 115.8 (11) |
C21—C20—H20 | 119.4 | C94—C93—H93A | 108.3 |
C20—C21—C22 | 120.9 (6) | C94—C93—H93B | 108.3 |
C20—C21—C30 | 131.3 (6) | C93—C94—H94A | 109.5 |
C22—C21—C30 | 107.8 (6) | C93—C94—H94B | 109.5 |
C21—C22—C36 | 111.9 (6) | C93—C94—C95 | 110.7 (12) |
C23—C22—C21 | 119.7 (6) | H94A—C94—H94B | 108.1 |
C23—C22—C36 | 128.4 (7) | C95—C94—H94A | 109.5 |
C22—C23—H23 | 120.4 | C95—C94—H94B | 109.5 |
C24—C23—C22 | 119.2 (7) | C94—C95—H95A | 110.7 |
C24—C23—H23 | 120.4 | C94—C95—H95B | 110.7 |
C19—C24—C25 | 114.0 (6) | H95A—C95—H95B | 108.8 |
C23—C24—C19 | 122.0 (6) | C96—C95—C94 | 105.0 (12) |
C23—C24—C25 | 124.0 (6) | C96—C95—H95A | 110.7 |
N2—C25—C24 | 115.1 (6) | C96—C95—H95B | 110.7 |
N2—C25—C26 | 119.6 (6) | C95—C96—H96A | 109.5 |
C26—C25—C24 | 125.3 (6) | C95—C96—H96B | 109.5 |
C25—C26—H26 | 119.9 | C95—C96—H96C | 109.5 |
C27—C26—C25 | 120.3 (7) | H96A—C96—H96B | 109.5 |
C27—C26—H26 | 119.9 | H96A—C96—H96C | 109.5 |
C26—C27—H27 | 120.8 | H96B—C96—H96C | 109.5 |
C26—C27—C28 | 118.4 (7) | C100—C101—H10K | 110.1 |
C28—C27—H27 | 120.8 | C100—C101—H10L | 110.1 |
F2—C28—C27 | 119.9 (6) | H10K—C101—H10L | 108.4 |
F2—C28—C29 | 119.0 (7) | C102—C101—C100 | 108.2 (10) |
C29—C28—C27 | 121.0 (7) | C102—C101—H10K | 110.1 |
N2—C29—H29 | 120.0 | C102—C101—H10L | 110.1 |
C28—C29—N2 | 120.1 (6) | C101—C102—H10M | 109.5 |
C28—C29—H29 | 120.0 | C101—C102—H10N | 109.5 |
C31—C30—C21 | 130.3 (7) | C101—C102—H10O | 109.5 |
C35—C30—C21 | 108.6 (6) | H10M—C102—H10N | 109.5 |
C35—C30—C31 | 121.1 (6) | H10M—C102—H10O | 109.5 |
C30—C31—H31 | 121.4 | H10N—C102—H10O | 109.5 |
C32—C31—C30 | 117.2 (7) | C104—C105—H10P | 109.6 |
C32—C31—H31 | 121.4 | C104—C105—H10Q | 109.6 |
C31—C32—H32 | 119.3 | H10P—C105—H10Q | 108.1 |
C33—C32—C31 | 121.4 (7) | C106—C105—C104 | 110.3 (15) |
C33—C32—H32 | 119.3 | C106—C105—H10P | 109.6 |
C32—C33—H33 | 119.2 | C106—C105—H10Q | 109.6 |
C34—C33—C32 | 121.5 (7) | C105—C106—H10R | 103.4 |
C34—C33—H33 | 119.2 | C105—C106—H10S | 103.4 |
C33—C34—H34 | 120.3 | H10R—C106—H10S | 105.2 |
C33—C34—C35 | 119.4 (7) | C107—C106—C105 | 135.1 (19) |
C35—C34—H34 | 120.3 | C107—C106—H10R | 103.4 |
C30—C35—C34 | 119.3 (7) | C107—C106—H10S | 103.4 |
C30—C35—C36 | 111.5 (6) | C106—C107—H10T | 107.2 |
C34—C35—C36 | 129.2 (7) | C106—C107—H10U | 107.2 |
C22—C36—C85 | 111.2 (6) | C106—C107—C108 | 120.5 (19) |
C22—C36—C91 | 114.1 (6) | H10T—C107—H10U | 106.8 |
C35—C36—C22 | 100.0 (6) | C108—C107—H10T | 107.2 |
C35—C36—C85 | 111.7 (6) | C108—C107—H10U | 107.2 |
C35—C36—C91 | 112.2 (7) | C107—C108—H10V | 109.5 |
C85—C36—C91 | 107.6 (7) | C107—C108—H10W | 109.5 |
C38—C37—Ir1 | 128.2 (5) | C107—C108—H10X | 109.5 |
C38—C37—C42 | 117.7 (6) | H10V—C108—H10W | 109.5 |
C42—C37—Ir1 | 113.6 (4) | H10V—C108—H10X | 109.5 |
C37—C38—H38 | 119.8 | H10W—C108—H10X | 109.5 |
C39—C38—C37 | 120.4 (6) | C110—C111—H11K | 106.9 |
C39—C38—H38 | 119.8 | C110—C111—H11L | 106.9 |
C38—C39—C40 | 121.1 (6) | C110—C111—C112 | 121.6 (11) |
C38—C39—C48 | 131.1 (6) | H11K—C111—H11L | 106.7 |
C40—C39—C48 | 107.8 (5) | C112—C111—H11K | 106.9 |
C39—C40—C54 | 111.6 (5) | C112—C111—H11L | 106.9 |
C41—C40—C39 | 119.6 (6) | C111—C112—H11M | 107.3 |
C41—C40—C54 | 128.9 (6) | C111—C112—H11N | 107.3 |
C40—C41—H41 | 120.2 | H11M—C112—H11N | 106.9 |
C40—C41—C42 | 119.5 (6) | C113—C112—C111 | 120.2 (14) |
C42—C41—H41 | 120.2 | C113—C112—H11M | 107.3 |
C37—C42—C43 | 114.9 (5) | C113—C112—H11N | 107.3 |
C41—C42—C37 | 121.6 (6) | C112—C113—H11O | 109.1 |
C41—C42—C43 | 123.4 (6) | C112—C113—H11P | 109.1 |
N3—C43—C42 | 113.8 (5) | C112—C113—C114 | 112.3 (16) |
N3—C43—C44 | 120.3 (6) | H11O—C113—H11P | 107.9 |
C44—C43—C42 | 125.6 (6) | C114—C113—H11O | 109.1 |
C43—C44—H44 | 119.5 | C114—C113—H11P | 109.1 |
C43—C44—C45 | 121.0 (6) | C113—C114—H11Q | 109.5 |
C45—C44—H44 | 119.5 | C113—C114—H11R | 109.5 |
C44—C45—H45 | 121.6 | C113—C114—H11S | 109.5 |
C46—C45—C44 | 116.8 (6) | H11Q—C114—H11R | 109.5 |
C46—C45—H45 | 121.6 | H11Q—C114—H11S | 109.5 |
C45—C46—F3 | 119.3 (6) | H11R—C114—H11S | 109.5 |
C45—C46—C47 | 122.5 (7) | C116—C117—H11T | 110.7 |
C47—C46—F3 | 118.1 (6) | C116—C117—H11U | 110.7 |
N3—C47—C46 | 119.7 (6) | H11T—C117—H11U | 108.8 |
N3—C47—H47 | 120.2 | C118—C117—C116 | 105.4 (11) |
C46—C47—H47 | 120.2 | C118—C117—H11T | 110.7 |
C49—C48—C39 | 130.9 (6) | C118—C117—H11U | 110.7 |
C49—C48—C53 | 120.5 (6) | C117—C118—H11V | 109.6 |
C53—C48—C39 | 108.6 (5) | C117—C118—H11W | 109.6 |
C48—C49—H49 | 120.8 | C117—C118—C119 | 110.2 (12) |
C48—C49—C50 | 118.4 (6) | H11V—C118—H11W | 108.1 |
C50—C49—H49 | 120.8 | C119—C118—H11V | 109.6 |
C49—C50—H50 | 119.8 | C119—C118—H11W | 109.6 |
C51—C50—C49 | 120.4 (6) | C118—C119—H11X | 109.5 |
C51—C50—H50 | 119.8 | C118—C119—H11Y | 109.5 |
C50—C51—H51 | 119.4 | C118—C119—C120 | 110.7 (15) |
C50—C51—C52 | 121.1 (6) | H11X—C119—H11Y | 108.1 |
C52—C51—H51 | 119.4 | C120—C119—H11X | 109.5 |
C51—C52—H52 | 120.5 | C120—C119—H11Y | 109.5 |
C53—C52—C51 | 119.0 (6) | C119—C120—H12A | 109.5 |
C53—C52—H52 | 120.5 | C119—C120—H12B | 109.5 |
C48—C53—C54 | 110.7 (6) | C119—C120—H12C | 109.5 |
C52—C53—C48 | 120.5 (6) | H12A—C120—H12B | 109.5 |
C52—C53—C54 | 128.7 (6) | H12A—C120—H12C | 109.5 |
C40—C54—C53 | 101.4 (5) | H12B—C120—H12C | 109.5 |
C40—C54—C97 | 112.0 (6) | H96D—C96B—H96E | 109.5 |
C40—C54—C103 | 112.8 (5) | H96D—C96B—H96F | 109.5 |
C53—C54—C97 | 110.3 (5) | H96E—C96B—H96F | 109.5 |
C53—C54—C103 | 110.6 (6) | C95B—C96B—H96D | 109.5 |
C103—C54—C97 | 109.5 (6) | C95B—C96B—H96E | 109.5 |
C56—C55—Ir1 | 127.3 (4) | C95B—C96B—H96F | 109.5 |
C56—C55—C60 | 119.0 (6) | C110—C211—H21A | 111.1 |
C60—C55—Ir1 | 113.6 (5) | C110—C211—H21B | 111.1 |
C55—C56—H56 | 120.4 | H21A—C211—H21B | 109.0 |
C55—C56—C57 | 119.2 (6) | C212—C211—C110 | 103.4 (16) |
C57—C56—H56 | 120.4 | C212—C211—H21A | 111.1 |
C56—C57—C58 | 121.4 (6) | C212—C211—H21B | 111.1 |
C56—C57—C66 | 129.9 (6) | C211—C212—H21C | 109.3 |
C58—C57—C66 | 108.6 (6) | C211—C212—H21D | 109.3 |
C57—C58—C72 | 110.4 (6) | H21C—C212—H21D | 107.9 |
C59—C58—C57 | 119.9 (6) | C213—C212—C211 | 111.8 (17) |
C59—C58—C72 | 129.7 (6) | C213—C212—H21C | 109.3 |
C58—C59—H59 | 120.4 | C213—C212—H21D | 109.3 |
C58—C59—C60 | 119.1 (6) | C212—C213—H21E | 109.5 |
C60—C59—H59 | 120.4 | C212—C213—H21F | 109.5 |
C55—C60—C61 | 115.7 (6) | C212—C213—C214 | 111 (2) |
C59—C60—C55 | 121.2 (6) | H21E—C213—H21F | 108.1 |
C59—C60—C61 | 123.0 (6) | C214—C213—H21E | 109.5 |
N4—C61—C60 | 114.0 (5) | C214—C213—H21F | 109.5 |
N4—C61—C62 | 119.8 (6) | C213—C214—H21G | 109.5 |
C62—C61—C60 | 126.2 (6) | C213—C214—H21H | 109.5 |
C61—C62—H62 | 119.4 | C213—C214—H21I | 109.5 |
C63—C62—C61 | 121.1 (7) | H21G—C214—H21H | 109.5 |
C63—C62—H62 | 119.4 | H21G—C214—H21I | 109.5 |
C62—C63—H63 | 121.3 | H21H—C214—H21I | 109.5 |
C64—C63—C62 | 117.3 (7) | C92—C93B—H93C | 111.5 |
C64—C63—H63 | 121.3 | C92—C93B—H93D | 111.5 |
F4—C64—C65 | 117.0 (7) | C92—C93B—C94B | 101.4 (16) |
C63—C64—F4 | 120.6 (7) | H93C—C93B—H93D | 109.3 |
C63—C64—C65 | 122.4 (7) | C94B—C93B—H93C | 111.5 |
N4—C65—C64 | 119.6 (6) | C94B—C93B—H93D | 111.5 |
N4—C65—H65 | 120.2 | C93B—C94B—H94C | 104.4 |
C64—C65—H65 | 120.2 | C93B—C94B—H94D | 104.4 |
C67—C66—C57 | 130.2 (6) | H94C—C94B—H94D | 105.6 |
C67—C66—C71 | 120.7 (6) | C95B—C94B—C93B | 132 (3) |
C71—C66—C57 | 109.1 (6) | C95B—C94B—H94C | 104.4 |
C66—C67—H67 | 120.8 | C95B—C94B—H94D | 104.4 |
C66—C67—C68 | 118.5 (6) | C96B—C95B—C94B | 107 (2) |
C68—C67—H67 | 120.8 | C96B—C95B—H95C | 110.3 |
C67—C68—H68 | 120.3 | C96B—C95B—H95D | 110.3 |
C69—C68—C67 | 119.4 (7) | C94B—C95B—H95C | 110.3 |
C69—C68—H68 | 120.3 | C94B—C95B—H95D | 110.3 |
C68—C69—H69 | 118.8 | H95C—C95B—H95D | 108.5 |
C70—C69—C68 | 122.4 (7) | C100—C201—H20A | 110.8 |
C70—C69—H69 | 118.8 | C100—C201—H20B | 110.8 |
C69—C70—H70 | 120.6 | H20A—C201—H20B | 108.9 |
C69—C70—C71 | 118.8 (6) | C202—C201—C100 | 105 (3) |
C71—C70—H70 | 120.6 | C202—C201—H20A | 110.8 |
C66—C71—C72 | 110.3 (6) | C202—C201—H20B | 110.8 |
C70—C71—C66 | 120.2 (7) | C201—C202—H20C | 109.5 |
C70—C71—C72 | 129.5 (6) | C201—C202—H20D | 109.5 |
C58—C72—C115 | 110.9 (6) | C201—C202—H20E | 109.5 |
C71—C72—C58 | 101.5 (5) | H20C—C202—H20D | 109.5 |
C71—C72—C109 | 112.7 (6) | H20C—C202—H20E | 109.5 |
C71—C72—C115 | 112.5 (6) | H20D—C202—H20E | 109.5 |
C109—C72—C58 | 111.7 (6) | C116—C217—H21J | 106.6 |
C109—C72—C115 | 107.6 (6) | C116—C217—H21K | 106.6 |
H82C—C82—H82D | 108.7 | H21J—C217—H21K | 106.5 |
H82C—C82—H82A | 61.7 | C218—C217—C116 | 123.1 (15) |
H82C—C82—H82B | 93.7 | C218—C217—H21J | 106.6 |
H82D—C82—H82A | 137.4 | C218—C217—H21K | 106.6 |
H82D—C82—H82B | 28.8 | C217—C218—H21L | 107.2 |
H82A—C82—H82B | 108.7 | C217—C218—H21M | 107.2 |
C81—C82—H82C | 110.6 | C217—C218—C219 | 120 (2) |
C81—C82—H82D | 110.6 | H21L—C218—H21M | 106.9 |
C81—C82—H82A | 50.4 | C219—C218—H21L | 107.2 |
C81—C82—H82B | 94.7 | C219—C218—H21M | 107.2 |
C81—C82—C81B | 71.2 (14) | C218—C219—H21N | 109.3 |
C83—C82—H82C | 110.6 | C218—C219—H21O | 109.3 |
C83—C82—H82D | 110.6 | H21N—C219—H21O | 107.9 |
C83—C82—H82A | 111.5 | C220—C219—C218 | 112 (2) |
C83—C82—H82B | 139.4 | C220—C219—H21N | 109.3 |
C83—C82—C81 | 105.7 (11) | C220—C219—H21O | 109.3 |
C83—C82—C81B | 48.5 (12) | C219—C220—H22A | 109.5 |
C83—C82—C83B | 60.4 (16) | C219—C220—H22B | 109.5 |
C81B—C82—H82C | 155.7 | C219—C220—H22C | 109.5 |
C81B—C82—H82D | 92.3 | H22A—C220—H22B | 109.5 |
C81B—C82—H82A | 110.5 | H22A—C220—H22C | 109.5 |
C81B—C82—H82B | 110.5 | H22B—C220—H22C | 109.5 |
C83B—C82—H82C | 60.6 | C104—C205—H20F | 105.3 |
C83B—C82—H82D | 96.0 | C104—C205—H20G | 105.3 |
C83B—C82—H82A | 110.5 | H20F—C205—H20G | 106.0 |
C83B—C82—H82B | 110.5 | C206—C205—C104 | 128 (4) |
C83B—C82—C81 | 153 (2) | C206—C205—H20F | 105.3 |
C83B—C82—C81B | 106 (2) | C206—C205—H20G | 105.3 |
C36—C85—H85A | 107.6 | C205—C206—H20H | 103.1 |
C36—C85—H85B | 107.6 | C205—C206—H20I | 103.1 |
H85A—C85—H85B | 107.1 | H20H—C206—H20I | 105.1 |
C86—C85—C36 | 118.8 (6) | C207—C206—C205 | 136 (4) |
C86—C85—H85A | 107.6 | C207—C206—H20H | 103.1 |
C86—C85—H85B | 107.6 | C207—C206—H20I | 103.1 |
C85—C86—H86A | 109.3 | C206—C207—H20J | 109.6 |
C85—C86—H86B | 109.3 | C206—C207—H20K | 109.6 |
H86A—C86—H86B | 108.0 | H20J—C207—H20K | 108.2 |
C87—C86—C85 | 111.5 (7) | C208—C207—C206 | 110 (5) |
C87—C86—H86A | 109.3 | C208—C207—H20J | 109.6 |
C87—C86—H86B | 109.3 | C208—C207—H20K | 109.6 |
C86—C87—H87A | 108.6 | C207—C208—H20L | 109.5 |
C86—C87—H87B | 108.6 | C207—C208—H20M | 109.5 |
H87A—C87—H87B | 107.6 | C207—C208—H20N | 109.5 |
C88—C87—C86 | 114.5 (7) | H20L—C208—H20M | 109.5 |
C88—C87—H87A | 108.6 | H20L—C208—H20N | 109.5 |
C88—C87—H87B | 108.6 | H20M—C208—H20N | 109.5 |
C87—C88—H88A | 109.3 | C73—C75B—H75C | 100.2 |
C87—C88—H88B | 109.3 | C73—C75B—H75D | 96.7 |
C87—C88—C89 | 111.8 (8) | C74—C75B—C73 | 46.0 (7) |
H88A—C88—H88B | 107.9 | C74—C75B—H75C | 136.6 |
C89—C88—H88A | 109.3 | C74—C75B—H75D | 103.8 |
C89—C88—H88B | 109.3 | H75C—C75B—H75D | 106.9 |
C88—C89—H89A | 108.9 | C76B—C75B—C73 | 135.6 (19) |
C88—C89—H89B | 108.9 | C76B—C75B—C74 | 91.5 (16) |
H89A—C89—H89B | 107.7 | C76B—C75B—H75C | 107.4 |
C90—C89—C88 | 113.3 (8) | C76B—C75B—H75D | 107.4 |
C90—C89—H89A | 108.9 | C76B—C75B—C74B | 120 (2) |
C90—C89—H89B | 108.9 | C74B—C75B—C73 | 16.0 (11) |
C89—C90—H90A | 109.5 | C74B—C75B—C74 | 33.0 (12) |
C89—C90—H90B | 109.5 | C74B—C75B—H75C | 107.4 |
C89—C90—H90C | 109.5 | C74B—C75B—H75D | 107.4 |
H90A—C90—H90B | 109.5 | H78D—C78B—H78E | 109.5 |
H90A—C90—H90C | 109.5 | H78D—C78B—H78F | 109.5 |
H90B—C90—H90C | 109.5 | H78E—C78B—H78F | 109.5 |
C36—C91—H91A | 108.6 | C77B—C78B—H78D | 109.5 |
C36—C91—H91B | 108.6 | C77B—C78B—H78E | 109.5 |
H91A—C91—H91B | 107.6 | C77B—C78B—H78F | 109.5 |
C92—C91—C36 | 114.7 (7) | C75B—C76B—H76C | 107.7 |
C92—C91—H91A | 108.6 | C75B—C76B—H76D | 107.7 |
C92—C91—H91B | 108.6 | C75B—C76B—C77B | 118 (2) |
C91—C92—H92A | 107.0 | H76C—C76B—H76D | 107.1 |
C91—C92—H92B | 107.0 | C77B—C76B—H76C | 107.7 |
C91—C92—H92C | 111.5 | C77B—C76B—H76D | 107.7 |
C91—C92—H92D | 111.5 | C78B—C77B—C76B | 100.0 (17) |
C91—C92—C93 | 121.4 (9) | C78B—C77B—H77C | 111.8 |
C91—C92—C93B | 101.2 (12) | C78B—C77B—H77D | 111.8 |
H92A—C92—H92B | 106.7 | C76B—C77B—H77C | 111.8 |
H92C—C92—H92D | 109.3 | C76B—C77B—H77D | 111.8 |
C93—C92—H92A | 107.0 | H77C—C77B—H77D | 109.5 |
C93—C92—H92B | 107.0 | C18—C73B—C79 | 63.1 (10) |
C93B—C92—H92C | 111.5 | C18—C73B—H73C | 114.9 |
C93B—C92—H92D | 111.5 | C18—C73B—H73D | 115.8 |
C54—C97—H97A | 108.2 | C18—C73B—C74B | 104.7 (19) |
C54—C97—H97B | 108.2 | C18—C73B—C18B | 16.4 (8) |
H97A—C97—H97B | 107.4 | C73—C73B—C18 | 100 (2) |
C98—C97—C54 | 116.2 (6) | C73—C73B—C79 | 161 (2) |
C98—C97—H97A | 108.2 | C73—C73B—H73C | 108.1 |
C98—C97—H97B | 108.2 | C73—C73B—H73D | 111.1 |
C97—C98—H98A | 109.3 | C73—C73B—C74B | 5.2 (16) |
C97—C98—H98B | 109.3 | C73—C73B—C18B | 116 (2) |
C97—C98—C99 | 111.7 (7) | C79—C73B—H73C | 87.5 |
H98A—C98—H98B | 107.9 | C79—C73B—H73D | 72.7 |
C99—C98—H98A | 109.3 | H73C—C73B—H73D | 106.8 |
C99—C98—H98B | 109.3 | C74B—C73B—C79 | 165 (2) |
C98—C99—H99A | 108.8 | C74B—C73B—H73C | 107.0 |
C98—C99—H99B | 108.8 | C74B—C73B—H73D | 107.0 |
H99A—C99—H99B | 107.7 | C18B—C73B—C79 | 46.9 (9) |
C100—C99—C98 | 114.0 (8) | C18B—C73B—H73C | 107.0 |
C100—C99—H99A | 108.8 | C18B—C73B—H73D | 107.0 |
C100—C99—H99B | 108.8 | C18B—C73B—C74B | 121.2 (19) |
C99—C100—H10C | 108.4 | C73—C74B—C74 | 124 (4) |
C99—C100—H10D | 108.4 | C73—C74B—C75B | 125 (4) |
C99—C100—H10A | 107.4 | C73—C74B—C73B | 7 (2) |
C99—C100—H10B | 107.4 | C73—C74B—H74C | 107.2 |
C99—C100—C101 | 119.7 (11) | C73—C74B—H74D | 101.6 |
C99—C100—C201 | 116 (2) | C74—C74B—C75B | 96 (2) |
H10C—C100—H10D | 107.5 | C74—C74B—C73B | 130 (3) |
H10A—C100—H10B | 106.9 | C74—C74B—H74C | 93.2 |
C101—C100—H10A | 107.4 | C74—C74B—H74D | 22.8 |
C101—C100—H10B | 107.4 | C75B—C74B—H74C | 107.6 |
C201—C100—H10C | 108.4 | C75B—C74B—H74D | 107.6 |
C201—C100—H10D | 108.4 | C73B—C74B—C75B | 119 (2) |
C54—C103—H10E | 108.4 | C73B—C74B—H74C | 107.6 |
C54—C103—H10F | 108.4 | C73B—C74B—H74D | 107.6 |
H10E—C103—H10F | 107.5 | H74C—C74B—H74D | 107.1 |
C104—C103—C54 | 115.5 (6) | C18—C79B—C81 | 165.1 (15) |
C104—C103—H10E | 108.4 | C18—C79B—H79C | 104.9 |
C104—C103—H10F | 108.4 | C18—C79B—H79D | 104.1 |
C103—C104—H10G | 106.7 | C79—C79B—C18 | 48.3 (11) |
C103—C104—H10H | 106.4 | C79—C79B—C81 | 117.0 (19) |
C103—C104—C105 | 106.2 (10) | C79—C79B—H79C | 76.5 |
C103—C104—C205 | 127 (2) | C79—C79B—H79D | 76.5 |
H10G—C104—H10H | 106.5 | C79—C79B—C80B | 171 (2) |
C105—C104—H10G | 107.7 | C79—C79B—C18B | 55.5 (13) |
C105—C104—H10H | 122.5 | C80—C79B—C18 | 151 (3) |
C205—C104—H10G | 106.0 | C80—C79B—C79 | 146 (4) |
C205—C104—H10H | 103.3 | C80—C79B—C81 | 38.8 (18) |
C72—C109—H10I | 108.3 | C80—C79B—H79C | 103.5 |
C72—C109—H10J | 108.3 | C80—C79B—H79D | 71.2 |
H10I—C109—H10J | 107.4 | C80—C79B—C80B | 41 (2) |
C110—C109—C72 | 115.9 (6) | C80—C79B—C18B | 146 (3) |
C110—C109—H10I | 108.3 | C81—C79B—H79C | 69.6 |
C110—C109—H10J | 108.3 | C81—C79B—H79D | 66.0 |
C109—C110—H11A | 107.8 | H79C—C79B—H79D | 107.4 |
C109—C110—H11B | 107.8 | C80B—C79B—C18 | 122.8 (16) |
C109—C110—H11C | 111.3 | C80B—C79B—C81 | 71.9 (14) |
C109—C110—H11D | 111.3 | C80B—C79B—H79C | 108.4 |
C109—C110—C111 | 118.0 (9) | C80B—C79B—H79D | 108.4 |
C109—C110—C211 | 102.1 (11) | C80B—C79B—C18B | 115.6 (18) |
H11A—C110—H11B | 107.1 | C18B—C79B—C18 | 7.2 (7) |
H11C—C110—H11D | 109.2 | C18B—C79B—C81 | 172.2 (18) |
C111—C110—H11A | 107.8 | C18B—C79B—H79C | 108.4 |
C111—C110—H11B | 107.8 | C18B—C79B—H79D | 108.4 |
C211—C110—H11C | 111.3 | C80—C80B—C79B | 24.1 (11) |
C211—C110—H11D | 111.3 | C80—C80B—H80C | 128.4 |
C72—C115—H11E | 108.0 | C80—C80B—H80D | 105.3 |
C72—C115—H11F | 108.0 | C80—C80B—C81B | 101 (3) |
H11E—C115—H11F | 107.2 | C79B—C80B—H80C | 106.8 |
C116—C115—C72 | 117.3 (6) | C79B—C80B—H80D | 106.8 |
C116—C115—H11E | 108.0 | C79B—C80B—C81B | 122 (2) |
C116—C115—H11F | 108.0 | H80C—C80B—H80D | 106.6 |
C115—C116—H11G | 111.4 | C81B—C80B—H80C | 106.8 |
C115—C116—H11H | 111.4 | C81B—C80B—H80D | 106.8 |
C115—C116—H11I | 106.2 | C82—C81B—C81 | 54.4 (12) |
C115—C116—H11J | 106.2 | C82—C81B—H81C | 108.1 |
C115—C116—C117 | 101.9 (8) | C82—C81B—H81D | 108.1 |
C115—C116—C217 | 124.3 (11) | C81—C81B—H81C | 87.9 |
H11G—C116—H11H | 109.2 | C81—C81B—H81D | 160.6 |
H11I—C116—H11J | 106.4 | C83—C81B—C82 | 61.1 (14) |
C117—C116—H11G | 111.4 | C83—C81B—C81 | 102 (2) |
C117—C116—H11H | 111.4 | C83—C81B—C80B | 177 (3) |
C217—C116—H11I | 106.2 | C83—C81B—H81C | 74.3 |
C217—C116—H11J | 106.2 | C83—C81B—H81D | 71.9 |
C4—C18—C17 | 98.5 (6) | C80B—C81B—C82 | 117 (3) |
C4—C18—C73 | 114.4 (7) | C80B—C81B—C81 | 77.2 (19) |
C4—C18—C79B | 94.0 (9) | C80B—C81B—H81C | 108.1 |
C17—C18—C79B | 94.2 (9) | C80B—C81B—H81D | 108.1 |
C73—C18—C17 | 113.7 (8) | H81C—C81B—H81D | 107.3 |
C73—C18—C79B | 135.1 (10) | C18—C18B—C4 | 84 (2) |
C79—C18—C4 | 112.2 (7) | C18—C18B—C79 | 113 (3) |
C79—C18—C17 | 109.4 (7) | C18—C18B—C73B | 40 (2) |
C79—C18—C73 | 108.4 (7) | C79—C18B—C4 | 133.6 (13) |
C79—C18—C79B | 26.8 (7) | C79—C18B—C73B | 74.1 (13) |
C73B—C18—C4 | 125.1 (15) | C73B—C18B—C4 | 105.8 (15) |
C73B—C18—C17 | 131.6 (15) | C82—C83B—H83C | 109.8 |
C73B—C18—C73 | 33.5 (11) | C82—C83B—H83D | 109.8 |
C73B—C18—C79 | 75.3 (13) | C83—C83B—C82 | 58.2 (9) |
C73B—C18—C79B | 101.8 (14) | C83—C83B—H83C | 73.2 |
C18B—C18—C4 | 77 (2) | C83—C83B—H83D | 80.7 |
C18B—C18—C17 | 82 (2) | C83—C83B—C84B | 167 (3) |
C18B—C18—C73 | 157 (2) | C84—C83B—C82 | 125 (4) |
C18B—C18—C79 | 49 (2) | C84—C83B—C83 | 76 (3) |
C18B—C18—C73B | 124 (3) | C84—C83B—H83C | 21.0 |
C18B—C18—C79B | 22 (2) | C84—C83B—H83D | 88.5 |
C18—C73—H73A | 108.5 | C84—C83B—C84B | 112 (3) |
C18—C73—H73B | 108.5 | H83C—C83B—H83D | 108.3 |
C18—C73—C75B | 173.6 (12) | C84B—C83B—C82 | 109 (2) |
C18—C73—C18B | 5.5 (6) | C84B—C83B—H83C | 109.8 |
H73A—C73—H73B | 107.5 | C84B—C83B—H83D | 109.8 |
C74—C73—C18 | 115.2 (9) | C83B—C84B—H84D | 109.5 |
C74—C73—H73A | 108.5 | C83B—C84B—H84E | 109.5 |
C74—C73—H73B | 108.5 | C83B—C84B—H84F | 109.5 |
C74—C73—C75B | 65.8 (10) | H84D—C84B—H84E | 109.5 |
C74—C73—C18B | 120.3 (9) | H84D—C84B—H84F | 109.5 |
C75B—C73—H73A | 76.6 | H84E—C84B—H84F | 109.5 |
C75B—C73—H73B | 65.7 | H1SA—C1S—H1SB | 109.5 |
C75B—C73—C18B | 169.7 (12) | H1SA—C1S—H1SC | 109.5 |
C73B—C73—C18 | 46.7 (16) | H1SB—C1S—H1SC | 109.5 |
C73B—C73—H73A | 94.3 | C2S—C1S—H1SA | 109.5 |
C73B—C73—H73B | 71.1 | C2S—C1S—H1SB | 109.5 |
C73B—C73—C74 | 156 (2) | C2S—C1S—H1SC | 109.5 |
C73B—C73—C75B | 130 (2) | C1S—C2S—H2SA | 109.7 |
C73B—C73—C18B | 41.2 (15) | C1S—C2S—H2SB | 109.7 |
C74B—C73—C18 | 144 (3) | H2SA—C2S—H2SB | 108.2 |
C74B—C73—H73A | 78.0 | C3S—C2S—C1S | 110 (3) |
C74B—C73—H73B | 102.2 | C3S—C2S—H2SA | 109.7 |
C74B—C73—C74 | 35 (3) | C3S—C2S—H2SB | 109.7 |
C74B—C73—C75B | 39 (3) | C2S—C3S—H3SA | 111.9 |
C74B—C73—C73B | 168 (4) | C2S—C3S—H3SB | 111.9 |
C74B—C73—C18B | 150 (3) | C2S—C3S—C4S | 99 (3) |
C18B—C73—H73A | 107.3 | H3SA—C3S—H3SB | 109.6 |
C18B—C73—H73B | 104.1 | C4S—C3S—H3SA | 111.9 |
C73—C74—H74A | 109.5 | C4S—C3S—H3SB | 111.9 |
C73—C74—H74B | 109.5 | C3S—C4S—H4SA | 113.2 |
C73—C74—C75A | 110.7 (9) | C3S—C4S—H4SB | 113.2 |
C73—C74—C75B | 68.2 (9) | H4SA—C4S—H4SB | 110.6 |
H74A—C74—H74B | 108.1 | C5S—C4S—C3S | 92 (3) |
C75A—C74—H74A | 109.5 | C5S—C4S—H4SA | 113.2 |
C75A—C74—H74B | 109.5 | C5S—C4S—H4SB | 113.2 |
C75A—C74—C75B | 84.4 (11) | C4S—C5S—H5SA | 109.5 |
C75B—C74—H74A | 61.2 | C4S—C5S—H5SB | 109.5 |
C75B—C74—H74B | 165.3 | C4S—C5S—H5SC | 109.5 |
C74B—C74—C73 | 21.1 (14) | H5SA—C5S—H5SB | 109.5 |
C74B—C74—H74A | 88.9 | H5SA—C5S—H5SC | 109.5 |
C74B—C74—H74B | 122.2 | H5SB—C5S—H5SC | 109.5 |
Ir1—N3—C43—C42 | −4.3 (6) | C86—C87—C88—C89 | 177.3 (7) |
Ir1—N3—C43—C44 | 169.7 (5) | C87—C88—C89—C90 | −175.8 (8) |
Ir1—N3—C47—C46 | −170.6 (5) | C91—C36—C85—C86 | −177.0 (7) |
Ir1—N4—C61—C60 | 5.1 (8) | C91—C92—C93—C94 | −59.9 (17) |
Ir1—N4—C61—C62 | −175.5 (6) | C91—C92—C93B—C94B | 173 (2) |
Ir1—N4—C65—C64 | 171.9 (6) | C92—C93—C94—C95 | −159.0 (13) |
Ir1—C37—C38—C39 | −168.8 (4) | C92—C93B—C94B—C95B | −149 (3) |
Ir1—C37—C42—C41 | 168.5 (5) | C97—C54—C103—C104 | 175.2 (6) |
Ir1—C37—C42—C43 | −9.1 (7) | C97—C98—C99—C100 | −170.0 (8) |
Ir1—C55—C56—C57 | −173.3 (5) | C98—C99—C100—C101 | −170.8 (9) |
Ir1—C55—C60—C59 | 174.0 (6) | C98—C99—C100—C201 | 153 (2) |
Ir1—C55—C60—C61 | −6.6 (8) | C99—C100—C101—C102 | −81.1 (17) |
Ir2—N1—C7—C6 | −1.5 (7) | C99—C100—C201—C202 | 36 (4) |
Ir2—N1—C7—C8 | 177.1 (5) | C103—C54—C97—C98 | −172.2 (6) |
Ir2—N1—C11—C10 | −178.4 (4) | C103—C104—C105—C106 | −178 (2) |
Ir2—N2—C25—C24 | −5.5 (8) | C103—C104—C205—C206 | 147 (6) |
Ir2—N2—C25—C26 | 173.7 (7) | C104—C105—C106—C107 | −8 (6) |
Ir2—N2—C29—C28 | −173.1 (6) | C104—C205—C206—C207 | −169 (6) |
Ir2—C1—C2—C3 | −175.3 (5) | C109—C72—C115—C116 | 175.2 (7) |
Ir2—C1—C6—C5 | 175.1 (5) | C109—C110—C111—C112 | −168.9 (15) |
Ir2—C1—C6—C7 | −1.9 (8) | C109—C110—C211—C212 | 169 (2) |
Ir2—C19—C20—C21 | −174.9 (5) | C110—C111—C112—C113 | −167.5 (17) |
Ir2—C19—C24—C23 | 177.3 (6) | C110—C211—C212—C213 | 167 (3) |
Ir2—C19—C24—C25 | −2.4 (8) | C115—C72—C109—C110 | −177.0 (7) |
F1—C10—C11—N1 | −177.2 (5) | C115—C116—C117—C118 | −179.8 (13) |
F2—C28—C29—N2 | −179.9 (7) | C115—C116—C217—C218 | 172 (2) |
F3—C46—C47—N3 | −178.3 (5) | C116—C117—C118—C119 | −179.5 (14) |
F4—C64—C65—N4 | −174.4 (6) | C116—C217—C218—C219 | −172 (3) |
N1—C7—C8—C9 | 0.7 (11) | C18—C4—C5—C6 | −170.9 (7) |
N2—C25—C26—C27 | −1.6 (14) | C18—C4—C18B—C79 | −116 (3) |
N3—C43—C44—C45 | 1.8 (10) | C18—C4—C18B—C73B | −33.6 (19) |
N4—C61—C62—C63 | 2.8 (13) | C18—C73—C74—C75A | −98.3 (11) |
C1—C2—C3—C4 | −0.2 (9) | C18—C73—C74—C75B | −173.0 (13) |
C1—C2—C3—C12 | 179.7 (6) | C18—C73—C74—C74B | 153 (6) |
C1—C6—C7—N1 | 2.2 (9) | C18—C73—C73B—C79 | −24 (7) |
C1—C6—C7—C8 | −176.2 (7) | C18—C73—C73B—C74B | −161 (20) |
C2—C1—C6—C5 | −2.9 (10) | C18—C73—C73B—C18B | 0.0 (9) |
C2—C1—C6—C7 | −180.0 (6) | C18—C73—C74B—C74 | −44 (9) |
C2—C3—C4—C5 | −1.8 (10) | C18—C73—C74B—C75B | −172 (2) |
C2—C3—C4—C18 | 171.7 (6) | C18—C73—C74B—C73B | 156 (25) |
C2—C3—C4—C18B | −168.1 (9) | C18—C79—C80—C81 | 174.4 (9) |
C2—C3—C12—C13 | 3.5 (11) | C18—C79—C80—C79B | 42 (7) |
C2—C3—C12—C17 | −178.5 (6) | C18—C79—C80—C80B | 32 (3) |
C3—C4—C5—C6 | 1.4 (10) | C18—C79—C73B—C73 | 27 (8) |
C3—C4—C18—C17 | 10.8 (8) | C18—C79—C73B—C74B | 41 (8) |
C3—C4—C18—C73 | −110.1 (8) | C18—C79—C73B—C18B | −3.4 (11) |
C3—C4—C18—C79 | 125.9 (7) | C18—C79—C79B—C80 | −141 (6) |
C3—C4—C18—C73B | −146.9 (16) | C18—C79—C79B—C81 | −177.1 (14) |
C3—C4—C18—C79B | 105.6 (9) | C18—C79—C79B—C18B | 0.6 (9) |
C3—C4—C18—C18B | 91 (2) | C18—C79—C18B—C4 | 104 (3) |
C3—C4—C18B—C18 | −97 (2) | C18—C79—C18B—C73B | 7 (2) |
C3—C4—C18B—C79 | 146.8 (17) | C18—C73B—C74B—C73 | −19 (21) |
C3—C4—C18B—C73B | −130.3 (12) | C18—C73B—C74B—C74 | −42 (5) |
C3—C12—C13—C14 | 176.3 (6) | C18—C73B—C74B—C75B | −169 (2) |
C3—C12—C17—C16 | −178.4 (6) | C18—C73B—C18B—C4 | 59 (3) |
C3—C12—C17—C18 | 6.0 (8) | C18—C73B—C18B—C79 | −169 (3) |
C3—C12—C17—C18B | −13.7 (10) | C18—C79B—C80B—C80 | −148 (4) |
C4—C3—C12—C13 | −176.6 (6) | C18—C79B—C80B—C81B | 179 (2) |
C4—C3—C12—C17 | 1.4 (7) | C73—C18—C79—C80 | 172.7 (9) |
C4—C5—C6—C1 | 1.0 (10) | C73—C18—C79—C73B | −5.0 (15) |
C4—C5—C6—C7 | 177.8 (6) | C73—C18—C79—C79B | −177 (2) |
C4—C18—C73—C74 | 42.8 (12) | C73—C18—C79—C18B | −175 (3) |
C4—C18—C73—C73B | −117 (3) | C73—C18—C73B—C79 | 171 (3) |
C4—C18—C73—C74B | 69 (7) | C73—C18—C73B—C74B | 1.7 (19) |
C4—C18—C73—C18B | −117 (6) | C73—C18—C73B—C18B | −180 (3) |
C4—C18—C79—C80 | −59.9 (10) | C73—C18—C18B—C4 | −124 (5) |
C4—C18—C79—C73B | 122.3 (16) | C73—C18—C18B—C79 | 11 (7) |
C4—C18—C79—C79B | −50 (2) | C73—C18—C18B—C73B | 0 (4) |
C4—C18—C79—C18B | −48 (2) | C73—C74—C75A—C76 | 163.6 (11) |
C4—C18—C73B—C73 | 82 (3) | C73—C74—C74B—C75B | 139 (6) |
C4—C18—C73B—C79 | −107.0 (12) | C73—C74—C74B—C73B | 3 (3) |
C4—C18—C73B—C74B | 83 (2) | C73—C75B—C76B—C77B | 179 (2) |
C4—C18—C73B—C18B | −98 (3) | C73—C75B—C74B—C74 | −138 (7) |
C4—C18—C18B—C79 | 135.1 (19) | C73—C75B—C74B—C73B | 4 (3) |
C4—C18—C18B—C73B | 124 (2) | C73—C73B—C74B—C74 | −22 (19) |
C5—C4—C18—C17 | −176.4 (7) | C73—C73B—C74B—C75B | −150 (22) |
C5—C4—C18—C73 | 62.6 (11) | C73—C73B—C18B—C4 | 59 (3) |
C5—C4—C18—C79 | −61.4 (10) | C73—C73B—C18B—C18 | 0 (3) |
C5—C4—C18—C73B | 25.8 (18) | C73—C73B—C18B—C79 | −169 (3) |
C5—C4—C18—C79B | −81.6 (11) | C74—C73—C73B—C18 | −48 (6) |
C5—C4—C18—C18B | −97 (2) | C74—C73—C73B—C79 | −73 (11) |
C5—C4—C18B—C18 | 98 (2) | C74—C73—C73B—C74B | 151 (24) |
C5—C4—C18B—C79 | −18 (3) | C74—C73—C73B—C18B | −48 (6) |
C5—C4—C18B—C73B | 64.9 (17) | C74—C73—C74B—C75B | −127 (8) |
C5—C6—C7—N1 | −174.8 (6) | C74—C73—C74B—C73B | −159 (17) |
C5—C6—C7—C8 | 6.8 (11) | C74—C75A—C76—C77 | 177.6 (12) |
C6—C1—C2—C3 | 2.5 (9) | C74—C75B—C76B—C77B | −166 (2) |
C6—C7—C8—C9 | 179.1 (7) | C74—C75B—C74B—C73 | 138 (7) |
C7—N1—C11—C10 | −3.8 (9) | C74—C75B—C74B—C73B | 142 (4) |
C7—C8—C9—C10 | −1.4 (11) | C75A—C74—C74B—C73 | −80 (5) |
C8—C9—C10—F1 | 179.8 (6) | C75A—C74—C74B—C75B | 58 (2) |
C8—C9—C10—C11 | −0.5 (11) | C75A—C74—C74B—C73B | −77 (4) |
C9—C10—C11—N1 | 3.1 (10) | C75A—C76—C77—C78 | −173.9 (12) |
C11—N1—C7—C6 | −176.6 (6) | C79—C18—C73—C74 | 168.9 (9) |
C11—N1—C7—C8 | 2.0 (9) | C79—C18—C73—C73B | 9 (3) |
C12—C3—C4—C5 | 178.3 (6) | C79—C18—C73—C74B | −165 (6) |
C12—C3—C4—C18 | −8.2 (8) | C79—C18—C73—C18B | 9 (5) |
C12—C3—C4—C18B | 12.0 (10) | C79—C18—C73B—C73 | −171 (3) |
C12—C13—C14—C15 | 1.5 (10) | C79—C18—C73B—C74B | −170 (2) |
C12—C17—C18—C4 | −10.0 (8) | C79—C18—C73B—C18B | 9 (3) |
C12—C17—C18—C73 | 111.5 (8) | C79—C18—C18B—C4 | −135.1 (19) |
C12—C17—C18—C79 | −127.2 (7) | C79—C18—C18B—C73B | −11 (3) |
C12—C17—C18—C73B | 145.5 (18) | C79—C80—C81—C82 | 155.5 (9) |
C12—C17—C18—C79B | −104.6 (9) | C79—C80—C81—C79B | −18 (3) |
C12—C17—C18—C18B | −86 (2) | C79—C80—C81—C81B | −162.7 (15) |
C13—C12—C17—C16 | −0.2 (10) | C79—C80—C79B—C18 | −103 (11) |
C13—C12—C17—C18 | −175.8 (6) | C79—C80—C79B—C81 | 56 (8) |
C13—C12—C17—C18B | 164.5 (9) | C79—C80—C79B—C80B | −172 (6) |
C13—C14—C15—C16 | 0.2 (11) | C79—C80—C79B—C18B | −114 (11) |
C14—C15—C16—C17 | −1.9 (11) | C79—C80—C80B—C79B | 4 (3) |
C15—C16—C17—C12 | 2.0 (10) | C79—C80—C80B—C81B | 155.8 (18) |
C15—C16—C17—C18 | 176.8 (7) | C79—C73B—C74B—C73 | −56 (23) |
C15—C16—C17—C18B | −159.7 (11) | C79—C73B—C74B—C74 | −79 (10) |
C16—C17—C18—C4 | 174.8 (6) | C79—C73B—C74B—C75B | 154 (7) |
C16—C17—C18—C73 | −63.7 (10) | C79—C73B—C18B—C4 | −131.6 (13) |
C16—C17—C18—C79 | 57.6 (10) | C79—C73B—C18B—C18 | 169 (3) |
C16—C17—C18—C73B | −30 (2) | C80—C79—C73B—C18 | −5 (4) |
C16—C17—C18—C79B | 80.2 (10) | C80—C79—C73B—C73 | 22 (11) |
C16—C17—C18—C18B | 99 (2) | C80—C79—C73B—C74B | 35 (10) |
C17—C12—C13—C14 | −1.5 (9) | C80—C79—C73B—C18B | −9 (3) |
C17—C18—C73—C74 | −69.3 (11) | C80—C79—C79B—C18 | 141 (6) |
C17—C18—C73—C73B | 131 (3) | C80—C79—C79B—C81 | −36 (5) |
C17—C18—C73—C74B | −43 (7) | C80—C79—C79B—C18B | 142 (7) |
C17—C18—C73—C18B | 131 (6) | C80—C79—C18B—C4 | −86 (2) |
C17—C18—C79—C80 | 48.3 (10) | C80—C79—C18B—C18 | 169 (2) |
C17—C18—C79—C73B | −129.4 (16) | C80—C79—C18B—C73B | 176.6 (13) |
C17—C18—C79—C79B | 58 (2) | C80—C81—C81B—C82 | −130.0 (14) |
C17—C18—C79—C18B | 60 (2) | C80—C81—C81B—C83 | −171 (2) |
C17—C18—C73B—C73 | −68 (3) | C80—C81—C81B—C80B | 6.7 (17) |
C17—C18—C73B—C79 | 103.1 (14) | C80—C79B—C80B—C81B | −33 (4) |
C17—C18—C73B—C74B | −67 (3) | C80—C80B—C81B—C82 | 29 (4) |
C17—C18—C73B—C18B | 112 (3) | C80—C80B—C81B—C81 | −9 (2) |
C17—C18—C18B—C4 | 100.6 (7) | C81—C82—C83—C84 | 173.9 (12) |
C17—C18—C18B—C79 | −124.3 (18) | C81—C82—C83—C81B | −46 (2) |
C17—C18—C18B—C73B | −135 (2) | C81—C82—C83—C83B | 155 (3) |
C19—C20—C21—C22 | −0.6 (11) | C81—C82—C81B—C83 | 133 (2) |
C19—C20—C21—C30 | −179.3 (7) | C81—C82—C81B—C80B | −48 (2) |
C19—C24—C25—N2 | 5.2 (10) | C81—C82—C83B—C83 | −64 (5) |
C19—C24—C25—C26 | −173.9 (8) | C81—C82—C83B—C84 | −102 (8) |
C20—C19—C24—C23 | 3.9 (11) | C81—C82—C83B—C84B | 121 (4) |
C20—C19—C24—C25 | −175.8 (6) | C81—C80—C79B—C18 | −160 (4) |
C20—C21—C22—C23 | 2.6 (12) | C81—C80—C79B—C79 | −56 (8) |
C20—C21—C22—C36 | −179.1 (7) | C81—C80—C79B—C80B | 132 (4) |
C20—C21—C30—C31 | −2.5 (13) | C81—C80—C79B—C18B | −170 (4) |
C20—C21—C30—C35 | 176.7 (8) | C81—C80—C80B—C79B | −141 (4) |
C21—C22—C23—C24 | −1.3 (12) | C81—C80—C80B—C81B | 11 (3) |
C21—C22—C36—C35 | 2.1 (8) | C81—C79B—C80B—C80 | 29 (3) |
C21—C22—C36—C85 | −116.0 (7) | C81—C79B—C80B—C81B | −4 (3) |
C21—C22—C36—C91 | 122.1 (8) | C83—C82—C81—C80 | 86.9 (14) |
C21—C30—C31—C32 | 176.9 (7) | C83—C82—C81—C79B | 89.3 (17) |
C21—C30—C35—C34 | −175.7 (7) | C83—C82—C81—C81B | 34.5 (16) |
C21—C30—C35—C36 | 3.6 (9) | C83—C82—C81B—C81 | −133 (2) |
C22—C21—C30—C31 | 178.7 (7) | C83—C82—C81B—C80B | 178 (4) |
C22—C21—C30—C35 | −2.1 (9) | C83—C82—C83B—C84 | −38 (5) |
C22—C23—C24—C19 | −2.0 (12) | C83—C82—C83B—C84B | −175 (5) |
C22—C23—C24—C25 | 177.7 (7) | C83—C84—C83B—C82 | 33 (4) |
C22—C36—C85—C86 | 57.4 (9) | C83—C84—C83B—C84B | 168 (5) |
C22—C36—C91—C92 | −55.7 (10) | C84—C83—C81B—C82 | 75 (3) |
C23—C22—C36—C35 | −179.9 (8) | C84—C83—C81B—C81 | 112 (3) |
C23—C22—C36—C85 | 62.0 (11) | C84—C83—C83B—C82 | −149 (5) |
C23—C22—C36—C91 | −59.9 (11) | C84—C83—C83B—C84B | −127 (24) |
C23—C24—C25—N2 | −174.5 (7) | C93—C94—C95—C96 | 177.5 (14) |
C23—C24—C25—C26 | 6.4 (14) | C105—C106—C107—C108 | 172 (3) |
C24—C19—C20—C21 | −2.6 (10) | C111—C112—C113—C114 | 80 (3) |
C24—C25—C26—C27 | 177.4 (9) | C117—C118—C119—C120 | 176.3 (16) |
C25—N2—C29—C28 | −2.0 (11) | C211—C212—C213—C214 | −173 (3) |
C25—C26—C27—C28 | 1.5 (16) | C93B—C94B—C95B—C96B | −68 (5) |
C26—C27—C28—F2 | −179.8 (9) | C217—C218—C219—C220 | −55 (4) |
C26—C27—C28—C29 | −1.6 (15) | C205—C206—C207—C208 | −176 (7) |
C27—C28—C29—N2 | 1.9 (13) | C75B—C73—C74—C75A | 74.7 (13) |
C29—N2—C25—C24 | −177.3 (6) | C75B—C73—C74—C74B | −34 (5) |
C29—N2—C25—C26 | 1.9 (11) | C75B—C73—C73B—C18 | −172.5 (15) |
C30—C21—C22—C23 | −178.4 (7) | C75B—C73—C73B—C79 | 163 (7) |
C30—C21—C22—C36 | −0.2 (9) | C75B—C73—C73B—C74B | 26 (20) |
C30—C31—C32—C33 | −1.5 (11) | C75B—C73—C73B—C18B | −172.5 (15) |
C30—C35—C36—C22 | −3.4 (8) | C75B—C73—C74B—C74 | 127 (8) |
C30—C35—C36—C85 | 114.4 (7) | C75B—C73—C74B—C73B | −32 (24) |
C30—C35—C36—C91 | −124.7 (7) | C75B—C74—C75A—C76 | −132.3 (13) |
C31—C30—C35—C34 | 3.7 (11) | C75B—C74—C74B—C73 | −139 (6) |
C31—C30—C35—C36 | −177.1 (7) | C75B—C74—C74B—C73B | −136 (5) |
C31—C32—C33—C34 | 4.0 (12) | C75B—C76B—C77B—C78B | 146 (3) |
C32—C33—C34—C35 | −2.5 (11) | C76B—C75B—C74B—C73 | 172 (5) |
C33—C34—C35—C30 | −1.3 (11) | C76B—C75B—C74B—C74 | 34 (4) |
C33—C34—C35—C36 | 179.6 (7) | C76B—C75B—C74B—C73B | 176 (3) |
C34—C35—C36—C22 | 175.7 (8) | C73B—C18—C73—C74 | 160 (3) |
C34—C35—C36—C85 | −66.5 (10) | C73B—C18—C73—C74B | −173 (7) |
C34—C35—C36—C91 | 54.4 (11) | C73B—C18—C73—C18B | 0 (6) |
C35—C30—C31—C32 | −2.3 (11) | C73B—C18—C79—C80 | 177.7 (16) |
C35—C36—C85—C86 | −53.4 (9) | C73B—C18—C79—C79B | −172 (2) |
C35—C36—C91—C92 | 57.2 (9) | C73B—C18—C79—C18B | −170 (3) |
C36—C22—C23—C24 | −179.2 (8) | C73B—C18—C18B—C4 | −124 (2) |
C36—C85—C86—C87 | −178.8 (6) | C73B—C18—C18B—C79 | 11 (3) |
C36—C91—C92—C93 | −165.7 (9) | C73B—C73—C74—C75A | −61 (5) |
C36—C91—C92—C93B | 176.1 (15) | C73B—C73—C74—C75B | −136 (5) |
C37—C38—C39—C40 | 0.4 (9) | C73B—C73—C74—C74B | −170 (8) |
C37—C38—C39—C48 | 178.2 (6) | C73B—C73—C74B—C74 | 159 (17) |
C37—C42—C43—N3 | 8.8 (8) | C73B—C73—C74B—C75B | 32 (24) |
C37—C42—C43—C44 | −164.9 (6) | C73B—C79—C80—C81 | 178 (3) |
C38—C37—C42—C41 | −3.8 (9) | C73B—C79—C80—C79B | 46 (8) |
C38—C37—C42—C43 | 178.5 (5) | C73B—C79—C80—C80B | 36 (4) |
C38—C39—C40—C41 | −1.6 (9) | C73B—C79—C79B—C18 | −9 (3) |
C38—C39—C40—C54 | 177.9 (5) | C73B—C79—C79B—C80 | −150 (5) |
C38—C39—C48—C49 | 1.3 (11) | C73B—C79—C79B—C81 | 174 (2) |
C38—C39—C48—C53 | −178.0 (6) | C73B—C79—C79B—C18B | −8 (3) |
C39—C40—C41—C42 | 0.0 (9) | C73B—C79—C18B—C4 | 97 (2) |
C39—C40—C54—C53 | 0.6 (7) | C73B—C79—C18B—C18 | −7 (2) |
C39—C40—C54—C97 | −117.0 (6) | C74B—C73—C74—C75A | 108 (5) |
C39—C40—C54—C103 | 118.9 (6) | C74B—C73—C74—C75B | 34 (5) |
C39—C48—C49—C50 | −179.2 (6) | C74B—C73—C73B—C18 | 161 (20) |
C39—C48—C53—C52 | 179.4 (5) | C74B—C73—C73B—C79 | 137 (19) |
C39—C48—C53—C54 | 0.3 (7) | C74B—C73—C73B—C18B | 161 (20) |
C40—C39—C48—C49 | 179.3 (6) | C74B—C74—C75A—C76 | −174.1 (19) |
C40—C39—C48—C53 | 0.1 (7) | C74B—C75B—C76B—C77B | 176 (3) |
C40—C41—C42—C37 | 2.7 (9) | C74B—C73B—C18B—C4 | 61 (3) |
C40—C41—C42—C43 | −179.8 (6) | C74B—C73B—C18B—C18 | 2 (3) |
C40—C54—C97—C98 | 61.8 (8) | C74B—C73B—C18B—C79 | −167 (3) |
C40—C54—C103—C104 | −59.3 (8) | C79B—C18—C73—C74 | 167.2 (13) |
C41—C40—C54—C53 | 180.0 (6) | C79B—C18—C73—C73B | 7 (3) |
C41—C40—C54—C97 | 62.4 (9) | C79B—C18—C73—C74B | −166 (6) |
C41—C40—C54—C103 | −61.7 (9) | C79B—C18—C73—C18B | 7 (5) |
C41—C42—C43—N3 | −168.8 (5) | C79B—C18—C79—C80 | −10 (2) |
C41—C42—C43—C44 | 17.5 (10) | C79B—C18—C79—C73B | 172 (2) |
C42—C37—C38—C39 | 2.2 (9) | C79B—C18—C79—C18B | 2 (3) |
C42—C43—C44—C45 | 175.1 (6) | C79B—C18—C73B—C73 | −175 (2) |
C43—N3—C47—C46 | 1.1 (9) | C79B—C18—C73B—C79 | −3.5 (11) |
C43—C44—C45—C46 | 0.5 (10) | C79B—C18—C73B—C74B | −173 (2) |
C44—C45—C46—F3 | 177.5 (6) | C79B—C18—C73B—C18B | 5 (3) |
C44—C45—C46—C47 | −2.0 (10) | C79B—C18—C18B—C4 | −137 (5) |
C45—C46—C47—N3 | 1.2 (10) | C79B—C18—C18B—C79 | −2 (4) |
C47—N3—C43—C42 | −176.7 (5) | C79B—C18—C18B—C73B | −14 (7) |
C47—N3—C43—C44 | −2.6 (9) | C79B—C79—C80—C81 | 132 (7) |
C48—C39—C40—C41 | −179.9 (5) | C79B—C79—C80—C80B | −11 (7) |
C48—C39—C40—C54 | −0.4 (7) | C79B—C79—C73B—C18 | 13 (4) |
C48—C49—C50—C51 | 0.6 (9) | C79B—C79—C73B—C73 | 40 (10) |
C48—C53—C54—C40 | −0.6 (7) | C79B—C79—C73B—C74B | 54 (10) |
C48—C53—C54—C97 | 118.3 (6) | C79B—C79—C73B—C18B | 10 (4) |
C48—C53—C54—C103 | −120.5 (6) | C79B—C79—C18B—C4 | −78 (3) |
C49—C48—C53—C52 | 0.0 (9) | C79B—C79—C18B—C18 | 178 (3) |
C49—C48—C53—C54 | −179.0 (5) | C79B—C79—C18B—C73B | −174 (2) |
C49—C50—C51—C52 | −1.1 (10) | C79B—C80—C81—C82 | 173 (3) |
C50—C51—C52—C53 | 1.1 (10) | C79B—C80—C81—C81B | −145 (4) |
C51—C52—C53—C48 | −0.5 (9) | C79B—C80—C80B—C81B | 152 (3) |
C51—C52—C53—C54 | 178.3 (6) | C79B—C81—C81B—C82 | −139.2 (14) |
C52—C53—C54—C40 | −179.5 (6) | C79B—C81—C81B—C83 | −180 (2) |
C52—C53—C54—C97 | −60.6 (9) | C79B—C81—C81B—C80B | −2.5 (19) |
C52—C53—C54—C103 | 60.6 (9) | C79B—C80B—C81B—C82 | 42 (4) |
C53—C48—C49—C50 | 0.0 (9) | C79B—C80B—C81B—C81 | 4 (3) |
C53—C54—C97—C98 | −50.3 (8) | C80B—C80—C81—C82 | −51 (2) |
C53—C54—C103—C104 | 53.5 (8) | C80B—C80—C81—C79B | 136 (4) |
C54—C40—C41—C42 | −179.3 (6) | C80B—C80—C81—C81B | −9 (2) |
C54—C97—C98—C99 | −177.4 (7) | C80B—C80—C79B—C18 | 68 (7) |
C54—C103—C104—C105 | 175.9 (18) | C80B—C80—C79B—C79 | 172 (6) |
C54—C103—C104—C205 | −173 (4) | C80B—C80—C79B—C81 | −132 (4) |
C55—C56—C57—C58 | −0.9 (11) | C80B—C80—C79B—C18B | 58 (7) |
C55—C56—C57—C66 | 178.4 (7) | C81B—C82—C81—C80 | 52.4 (15) |
C55—C60—C61—N4 | 1.0 (10) | C81B—C82—C81—C79B | 54.8 (18) |
C55—C60—C61—C62 | −178.3 (8) | C81B—C82—C83—C84 | −140 (3) |
C56—C55—C60—C59 | −2.4 (11) | C81B—C82—C83—C83B | −159 (4) |
C56—C55—C60—C61 | 177.0 (6) | C81B—C82—C83B—C83 | 16 (3) |
C56—C57—C58—C59 | −1.0 (12) | C81B—C82—C83B—C84 | −22 (7) |
C56—C57—C58—C72 | 177.5 (6) | C81B—C82—C83B—C84B | −159 (3) |
C56—C57—C66—C67 | 1.3 (13) | C81B—C83—C84—C83B | −93 (5) |
C56—C57—C66—C71 | −178.7 (7) | C81B—C83—C83B—C82 | −25 (4) |
C57—C58—C59—C60 | 1.2 (12) | C81B—C83—C83B—C84 | 124 (4) |
C57—C58—C72—C71 | 2.4 (8) | C81B—C83—C83B—C84B | −3 (23) |
C57—C58—C72—C109 | −118.0 (7) | C18B—C4—C5—C6 | 165.0 (11) |
C57—C58—C72—C115 | 122.1 (7) | C18B—C4—C18—C17 | −80 (2) |
C57—C66—C67—C68 | 179.5 (7) | C18B—C4—C18—C73 | 159 (2) |
C57—C66—C71—C70 | 179.1 (6) | C18B—C4—C18—C79 | 35 (2) |
C57—C66—C71—C72 | 1.0 (8) | C18B—C4—C18—C73B | 122 (3) |
C58—C57—C66—C67 | −179.3 (7) | C18B—C4—C18—C79B | 15 (2) |
C58—C57—C66—C71 | 0.6 (8) | C18B—C17—C18—C4 | 76 (2) |
C58—C59—C60—C55 | 0.5 (12) | C18B—C17—C18—C73 | −163 (2) |
C58—C59—C60—C61 | −178.9 (7) | C18B—C17—C18—C79 | −42 (2) |
C58—C72—C109—C110 | 61.2 (9) | C18B—C17—C18—C73B | −129 (3) |
C58—C72—C115—C116 | −62.4 (9) | C18B—C17—C18—C79B | −19 (2) |
C59—C58—C72—C71 | −179.3 (8) | C18B—C18—C73—C74 | 160 (5) |
C59—C58—C72—C109 | 60.4 (11) | C18B—C18—C73—C73B | 0 (6) |
C59—C58—C72—C115 | −59.6 (11) | C18B—C18—C73—C74B | −174 (8) |
C59—C60—C61—N4 | −179.6 (7) | C18B—C18—C79—C80 | −12 (3) |
C59—C60—C61—C62 | 1.1 (13) | C18B—C18—C79—C73B | 170 (3) |
C60—C55—C56—C57 | 2.6 (10) | C18B—C18—C79—C79B | −2 (3) |
C60—C61—C62—C63 | −177.9 (8) | C18B—C18—C73B—C73 | 180 (3) |
C61—N4—C65—C64 | −0.7 (10) | C18B—C18—C73B—C79 | −9 (3) |
C61—C62—C63—C64 | −0.4 (14) | C18B—C18—C73B—C74B | −178 (3) |
C62—C63—C64—F4 | 174.9 (8) | C18B—C73—C74—C75A | −96.1 (12) |
C62—C63—C64—C65 | −2.7 (14) | C18B—C73—C74—C75B | −170.8 (13) |
C63—C64—C65—N4 | 3.3 (13) | C18B—C73—C74—C74B | 155 (6) |
C65—N4—C61—C60 | 178.4 (6) | C18B—C73—C73B—C18 | 0.0 (9) |
C65—N4—C61—C62 | −2.2 (11) | C18B—C73—C73B—C79 | −24 (6) |
C66—C57—C58—C59 | 179.6 (7) | C18B—C73—C73B—C74B | −161 (20) |
C66—C57—C58—C72 | −1.9 (9) | C18B—C73—C74B—C74 | −46 (10) |
C66—C67—C68—C69 | 1.0 (10) | C18B—C73—C74B—C75B | −173 (3) |
C66—C71—C72—C58 | −2.0 (8) | C18B—C73—C74B—C73B | 155 (26) |
C66—C71—C72—C109 | 117.6 (7) | C18B—C79—C80—C81 | 170.8 (11) |
C66—C71—C72—C115 | −120.5 (6) | C18B—C79—C80—C79B | 39 (7) |
C67—C66—C71—C70 | −1.0 (11) | C18B—C79—C80—C80B | 28 (3) |
C67—C66—C71—C72 | −179.1 (6) | C18B—C79—C73B—C18 | 3.4 (11) |
C67—C68—C69—C70 | −0.2 (11) | C18B—C79—C73B—C73 | 31 (8) |
C68—C69—C70—C71 | −1.2 (11) | C18B—C79—C73B—C74B | 44 (8) |
C69—C70—C71—C66 | 1.8 (11) | C18B—C79—C79B—C18 | −0.6 (9) |
C69—C70—C71—C72 | 179.5 (7) | C18B—C79—C79B—C80 | −142 (7) |
C70—C71—C72—C58 | −179.9 (7) | C18B—C79—C79B—C81 | −177.7 (19) |
C70—C71—C72—C109 | −60.3 (10) | C18B—C73B—C74B—C73 | −20 (21) |
C70—C71—C72—C115 | 61.6 (10) | C18B—C73B—C74B—C74 | −42 (5) |
C71—C66—C67—C68 | −0.4 (10) | C18B—C73B—C74B—C75B | −170 (2) |
C71—C72—C109—C110 | −52.4 (9) | C18B—C79B—C80B—C80 | −148 (4) |
C71—C72—C115—C116 | 50.5 (9) | C18B—C79B—C80B—C81B | 179 (3) |
C72—C58—C59—C60 | −177.0 (8) | C83B—C82—C81—C80 | 141 (4) |
C72—C109—C110—C111 | −179.9 (13) | C83B—C82—C81—C79B | 144 (4) |
C72—C109—C110—C211 | −169 (2) | C83B—C82—C81—C81B | 89 (5) |
C72—C115—C116—C117 | 171.1 (11) | C83B—C82—C83—C84 | 19 (3) |
C72—C115—C116—C217 | 178 (2) | C83B—C82—C83—C81B | 159 (4) |
C82—C81—C81B—C83 | −40.6 (17) | C83B—C82—C81B—C81 | −152 (3) |
C82—C81—C81B—C80B | 137 (2) | C83B—C82—C81B—C83 | −19 (3) |
C82—C83—C84—C83B | −27 (4) | C83B—C82—C81B—C80B | 159 (3) |
C82—C83—C81B—C81 | 37.3 (14) | C83B—C83—C81B—C82 | 23 (4) |
C82—C83—C83B—C84 | 149 (5) | C83B—C83—C81B—C81 | 61 (4) |
C82—C83—C83B—C84B | 22 (20) | C1S—C2S—C3S—C4S | 166 (3) |
C85—C36—C91—C92 | −179.6 (7) | C2S—C3S—C4S—C5S | 164 (4) |
C85—C86—C87—C88 | −173.5 (7) |
[Ir2(C31H38NO)4(NCO)2]·C5H12 | F(000) = 9552 |
Mr = 2303.07 | Dx = 1.335 Mg m−3 |
Monoclinic, P21/c | Mo Kα radiation, λ = 0.71073 Å |
a = 38.976 (6) Å | Cell parameters from 5377 reflections |
b = 21.615 (3) Å | θ = 2.2–25.0° |
c = 28.759 (4) Å | µ = 2.38 mm−1 |
β = 108.920 (3)° | T = 120 K |
V = 22920 (6) Å3 | Plate, yellow |
Z = 8 | 0.2 × 0.1 × 0.01 mm |
Bruker SMART CCD 6000 area detector diffractometer | 40676 independent reflections |
Radiation source: sealed X-ray tube | 19348 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.143 |
Detector resolution: 5.6 pixels mm-1 | θmax = 25.3°, θmin = 1.2° |
ω scans | h = −42→46 |
Absorption correction: multi-scan (SADABS; Krause et al., 2015) | k = −23→25 |
Tmin = 0.809, Tmax = 1.000 | l = −34→26 |
95765 measured reflections |
Refinement on F2 | Primary atom site location: dual |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.077 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.185 | H-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 parameters | Δρmax = 2.80 e Å−3 |
2600 restraints | Δρmin = −2.20 e Å−3 |
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. |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Ir1 | 0.38516 (2) | 0.33601 (2) | 0.61355 (2) | 0.02057 (11) | |
Ir2 | 0.42702 (2) | 0.33949 (2) | 0.73765 (2) | 0.02300 (12) | |
O1 | 0.4959 (3) | 0.3018 (5) | 0.6592 (4) | 0.070 (3) | |
O2 | 0.3151 (3) | 0.3372 (8) | 0.6939 (4) | 0.141 (7) | |
O3 | 0.4252 (2) | 0.0935 (4) | 0.6313 (3) | 0.040 (2) | |
O4 | 0.3555 (2) | 0.5731 (4) | 0.6482 (3) | 0.042 (2) | |
O5 | 0.3651 (2) | 0.1113 (4) | 0.7197 (3) | 0.040 (2) | |
O6 | 0.4769 (2) | 0.5511 (4) | 0.6824 (3) | 0.044 (2) | |
N1 | 0.3782 (2) | 0.2425 (4) | 0.6066 (3) | 0.021 (2) | |
N01 | 0.4409 (2) | 0.3274 (4) | 0.6679 (3) | 0.02057 (11) | |
N02 | 0.3720 (2) | 0.3438 (4) | 0.6830 (3) | 0.02057 (11) | |
N2 | 0.3876 (2) | 0.4302 (4) | 0.6089 (3) | 0.021 (2) | |
N3 | 0.4246 (2) | 0.2455 (4) | 0.7482 (3) | 0.020 (2)* | |
N4 | 0.4344 (2) | 0.4315 (4) | 0.7348 (3) | 0.027 (2) | |
C01 | 0.4667 (3) | 0.3152 (6) | 0.6639 (4) | 0.035 (3) | |
C1 | 0.3339 (3) | 0.3342 (5) | 0.5705 (3) | 0.012 (2)* | |
C02 | 0.3442 (3) | 0.3383 (7) | 0.6887 (4) | 0.050 (4) | |
C2 | 0.3103 (3) | 0.3846 (6) | 0.5509 (4) | 0.026 (3) | |
H2A | 0.319531 | 0.425605 | 0.555252 | 0.032* | |
C3 | 0.2743 (3) | 0.3747 (5) | 0.5259 (4) | 0.023 (2) | |
C4 | 0.2600 (3) | 0.3155 (5) | 0.5171 (4) | 0.025 (2) | |
C5 | 0.2817 (3) | 0.2643 (5) | 0.5347 (4) | 0.030 (3) | |
H5A | 0.272013 | 0.223609 | 0.529200 | 0.036* | |
C6 | 0.3187 (3) | 0.2745 (5) | 0.5609 (4) | 0.023 (2) | |
C7 | 0.3442 (3) | 0.2234 (5) | 0.5784 (4) | 0.027 (2) | |
C8 | 0.3381 (3) | 0.1608 (5) | 0.5688 (4) | 0.029 (3) | |
H8 | 0.314557 | 0.147633 | 0.549232 | 0.035* | |
C9 | 0.3640 (3) | 0.1181 (6) | 0.5859 (4) | 0.034 (3) | |
H9 | 0.358851 | 0.075481 | 0.579018 | 0.041* | |
C10 | 0.3988 (3) | 0.1374 (5) | 0.6142 (4) | 0.030 (3) | |
C11 | 0.4048 (3) | 0.1995 (5) | 0.6239 (4) | 0.025 (2) | |
H11 | 0.428345 | 0.212814 | 0.643230 | 0.030* | |
C12 | 0.2450 (3) | 0.4199 (6) | 0.5032 (4) | 0.028 (3) | |
C13 | 0.2458 (3) | 0.4825 (6) | 0.5018 (4) | 0.031 (3) | |
H13 | 0.267775 | 0.503955 | 0.517626 | 0.038* | |
C14 | 0.2148 (3) | 0.5150 (6) | 0.4773 (4) | 0.038 (3) | |
H14 | 0.215184 | 0.558913 | 0.476601 | 0.046* | |
C15 | 0.1827 (3) | 0.4825 (7) | 0.4533 (4) | 0.043 (3) | |
H15 | 0.161443 | 0.504231 | 0.434982 | 0.052* | |
C16 | 0.1822 (3) | 0.4197 (6) | 0.4567 (4) | 0.037 (3) | |
H16 | 0.160202 | 0.398011 | 0.441766 | 0.044* | |
C17 | 0.2132 (3) | 0.3871 (6) | 0.4812 (4) | 0.029 (2) | |
C18 | 0.2193 (3) | 0.3170 (6) | 0.4879 (4) | 0.033 (3) | |
C19 | 0.4062 (3) | 0.3423 (5) | 0.5594 (4) | 0.022 (2) | |
C20 | 0.4160 (3) | 0.2960 (5) | 0.5326 (4) | 0.023 (3) | |
H6 | 0.409484 | 0.254396 | 0.536381 | 0.027* | |
C21 | 0.4349 (3) | 0.3087 (5) | 0.5007 (4) | 0.024 (2) | |
C22 | 0.4436 (3) | 0.3688 (5) | 0.4922 (4) | 0.025 (3) | |
C23 | 0.4341 (3) | 0.4173 (5) | 0.5167 (4) | 0.021 (2) | |
H23 | 0.439600 | 0.458763 | 0.510747 | 0.025* | |
C24 | 0.4161 (3) | 0.4038 (5) | 0.5507 (4) | 0.022 (2) | |
C25 | 0.4033 (3) | 0.4528 (5) | 0.5764 (4) | 0.029 (3) | |
C26 | 0.4040 (3) | 0.5161 (5) | 0.5699 (4) | 0.030 (3) | |
H26 | 0.415868 | 0.532235 | 0.548451 | 0.036* | |
C27 | 0.3879 (3) | 0.5563 (5) | 0.5937 (4) | 0.032 (3) | |
H27 | 0.388224 | 0.599631 | 0.588221 | 0.038* | |
C28 | 0.3712 (3) | 0.5325 (6) | 0.6258 (4) | 0.032 (3) | |
C29 | 0.3724 (3) | 0.4701 (5) | 0.6338 (4) | 0.026 (3) | |
H29 | 0.362348 | 0.453780 | 0.657298 | 0.031* | |
C30 | 0.4487 (3) | 0.2650 (5) | 0.4701 (4) | 0.027 (3) | |
C31 | 0.4461 (3) | 0.2019 (5) | 0.4650 (4) | 0.030 (3) | |
H31 | 0.434090 | 0.177821 | 0.482657 | 0.036* | |
C32 | 0.4618 (3) | 0.1746 (5) | 0.4332 (4) | 0.033 (3) | |
H32 | 0.460880 | 0.130949 | 0.429288 | 0.039* | |
C33 | 0.4786 (3) | 0.2094 (6) | 0.4073 (4) | 0.031 (3) | |
H33 | 0.488986 | 0.189617 | 0.385555 | 0.037* | |
C34 | 0.4808 (3) | 0.2727 (6) | 0.4122 (4) | 0.030 (3) | |
H34 | 0.492352 | 0.296213 | 0.393675 | 0.036* | |
C35 | 0.4659 (3) | 0.3024 (5) | 0.4444 (4) | 0.024 (2) | |
C36 | 0.4645 (3) | 0.3702 (5) | 0.4548 (4) | 0.028 (2) | |
C37 | 0.4775 (3) | 0.3258 (5) | 0.7796 (4) | 0.023 (2) | |
C38 | 0.5062 (3) | 0.3675 (5) | 0.7951 (4) | 0.024 (3) | |
H38 | 0.501422 | 0.410380 | 0.789104 | 0.029* | |
C39 | 0.5422 (3) | 0.3485 (5) | 0.8195 (4) | 0.027 (3) | |
C40 | 0.5496 (3) | 0.2858 (6) | 0.8324 (4) | 0.032 (3) | |
C41 | 0.5223 (3) | 0.2417 (5) | 0.8182 (4) | 0.026 (3) | |
H41 | 0.527385 | 0.199251 | 0.825901 | 0.031* | |
C42 | 0.4867 (3) | 0.2619 (5) | 0.7919 (4) | 0.024 (2) | |
C43 | 0.4565 (3) | 0.2191 (5) | 0.7741 (4) | 0.025 (3) | |
C44 | 0.4576 (3) | 0.1557 (5) | 0.7816 (4) | 0.032 (3) | |
H44 | 0.479939 | 0.136736 | 0.799669 | 0.039* | |
C45 | 0.4273 (3) | 0.1200 (6) | 0.7635 (4) | 0.035 (3) | |
H45 | 0.428322 | 0.076415 | 0.768276 | 0.042* | |
C46 | 0.3947 (3) | 0.1492 (6) | 0.7380 (4) | 0.035 (3) | |
C47 | 0.3936 (3) | 0.2125 (5) | 0.7302 (4) | 0.028 (3) | |
H47 | 0.371445 | 0.232429 | 0.712609 | 0.033* | |
C48 | 0.5759 (3) | 0.3822 (5) | 0.8353 (4) | 0.031 (3) | |
C49 | 0.5827 (3) | 0.4438 (6) | 0.8293 (4) | 0.034 (3) | |
H49 | 0.563422 | 0.471465 | 0.814045 | 0.041* | |
C50 | 0.6191 (3) | 0.4650 (6) | 0.8465 (5) | 0.055 (4) | |
H50 | 0.624485 | 0.507184 | 0.842608 | 0.066* | |
C51 | 0.6465 (4) | 0.4239 (6) | 0.8689 (6) | 0.060 (4) | |
H51 | 0.670914 | 0.437927 | 0.880239 | 0.072* | |
C52 | 0.6391 (4) | 0.3629 (7) | 0.8749 (6) | 0.063 (5) | |
H52 | 0.658272 | 0.335363 | 0.890861 | 0.076* | |
C53 | 0.6042 (3) | 0.3418 (6) | 0.8581 (4) | 0.036 (3) | |
C54 | 0.5897 (3) | 0.2771 (6) | 0.8609 (4) | 0.040 (3) | |
C55 | 0.4075 (3) | 0.3666 (5) | 0.7903 (4) | 0.022 (2) | |
C56 | 0.3929 (3) | 0.3280 (5) | 0.8201 (4) | 0.026 (3) | |
H56 | 0.395740 | 0.284313 | 0.820199 | 0.032* | |
C57 | 0.3743 (3) | 0.3558 (5) | 0.8488 (4) | 0.026 (2) | |
C58 | 0.3706 (3) | 0.4198 (5) | 0.8511 (4) | 0.028 (3) | |
C59 | 0.3866 (3) | 0.4582 (5) | 0.8253 (4) | 0.028 (3) | |
H59 | 0.385557 | 0.501956 | 0.828033 | 0.034* | |
C60 | 0.4043 (3) | 0.4309 (5) | 0.7948 (4) | 0.021 (2) | |
C61 | 0.4215 (3) | 0.4666 (5) | 0.7648 (4) | 0.021 (3)* | |
C62 | 0.4264 (3) | 0.5304 (5) | 0.7668 (4) | 0.032 (3) | |
H62 | 0.416723 | 0.554598 | 0.787151 | 0.038* | |
C63 | 0.4452 (3) | 0.5591 (6) | 0.7395 (4) | 0.043 (3) | |
H63 | 0.449153 | 0.602494 | 0.741357 | 0.051* | |
C64 | 0.4582 (3) | 0.5223 (6) | 0.7093 (4) | 0.031 (3) | |
C65 | 0.4528 (3) | 0.4596 (6) | 0.7087 (4) | 0.029 (3) | |
H65 | 0.462556 | 0.434767 | 0.688790 | 0.035* | |
C66 | 0.3560 (3) | 0.3267 (5) | 0.8805 (4) | 0.025 (2) | |
C67 | 0.3531 (3) | 0.2654 (6) | 0.8927 (4) | 0.035 (3) | |
H67 | 0.364012 | 0.233725 | 0.879416 | 0.042* | |
C68 | 0.3342 (3) | 0.2509 (6) | 0.9242 (4) | 0.039 (3) | |
H68 | 0.332529 | 0.209112 | 0.933372 | 0.047* | |
C69 | 0.3175 (3) | 0.2976 (7) | 0.9427 (5) | 0.048 (3) | |
H69 | 0.303643 | 0.287515 | 0.963388 | 0.058* | |
C70 | 0.3213 (3) | 0.3579 (6) | 0.9310 (4) | 0.036 (3) | |
H70 | 0.310604 | 0.389505 | 0.944664 | 0.043* | |
C71 | 0.3402 (3) | 0.3740 (5) | 0.8999 (4) | 0.032 (3) | |
C72 | 0.3479 (3) | 0.4374 (5) | 0.8832 (4) | 0.035 (3) | |
C73 | 0.1960 (3) | 0.2896 (6) | 0.5167 (4) | 0.033 (3) | |
H73C | 0.170150 | 0.297601 | 0.498015 | 0.040* | |
H73D | 0.199420 | 0.244137 | 0.518381 | 0.040* | |
C74 | 0.2036 (3) | 0.3139 (7) | 0.5688 (4) | 0.048 (4) | |
H74C | 0.201648 | 0.359560 | 0.567557 | 0.057* | |
H74D | 0.228908 | 0.303286 | 0.588354 | 0.057* | |
C75 | 0.1782 (4) | 0.2884 (7) | 0.5950 (5) | 0.072 (5) | |
H75C | 0.181587 | 0.313572 | 0.624928 | 0.086* | |
H75D | 0.152960 | 0.295194 | 0.573250 | 0.086* | |
C76 | 0.1817 (6) | 0.2208 (8) | 0.6103 (9) | 0.157 (10) | |
H76C | 0.204210 | 0.214748 | 0.638329 | 0.189* | |
H76D | 0.183170 | 0.194874 | 0.582628 | 0.189* | |
C77 | 0.1479 (5) | 0.2005 (10) | 0.6255 (7) | 0.122 (8) | |
H77C | 0.125591 | 0.206671 | 0.597138 | 0.147* | |
H77D | 0.149981 | 0.155861 | 0.633496 | 0.147* | |
C78 | 0.1446 (7) | 0.2367 (12) | 0.6697 (8) | 0.198 (14) | |
H78D | 0.123265 | 0.222216 | 0.677484 | 0.297* | |
H78E | 0.166406 | 0.230056 | 0.698125 | 0.297* | |
H78F | 0.142004 | 0.280890 | 0.661750 | 0.297* | |
C79 | 0.2109 (3) | 0.2835 (6) | 0.4389 (4) | 0.042 (3) | |
H79E | 0.184288 | 0.283915 | 0.422418 | 0.050* | |
H79F | 0.218372 | 0.239698 | 0.445514 | 0.050* | |
C80 | 0.2289 (3) | 0.3098 (6) | 0.4034 (4) | 0.040 (3) | |
H80E | 0.216566 | 0.348830 | 0.389450 | 0.048* | |
H80F | 0.254458 | 0.319814 | 0.422036 | 0.048* | |
C81 | 0.2281 (4) | 0.2663 (7) | 0.3616 (4) | 0.052 (4) | |
H81E | 0.240266 | 0.227244 | 0.375729 | 0.063* | |
H81F | 0.202488 | 0.256419 | 0.343096 | 0.063* | |
C82 | 0.2460 (4) | 0.2913 (7) | 0.3258 (4) | 0.054 (4) | |
H82C | 0.231280 | 0.326169 | 0.307432 | 0.065* | |
H82D | 0.270162 | 0.307724 | 0.344755 | 0.065* | |
C83 | 0.2504 (5) | 0.2441 (9) | 0.2894 (6) | 0.100 (7) | |
H83C | 0.226178 | 0.228285 | 0.270012 | 0.120* | |
H83D | 0.264676 | 0.208837 | 0.307788 | 0.120* | |
C84 | 0.2691 (6) | 0.2685 (10) | 0.2538 (7) | 0.144 (10) | |
H84D | 0.270905 | 0.235213 | 0.231572 | 0.216* | |
H84E | 0.254900 | 0.302725 | 0.234568 | 0.216* | |
H84F | 0.293471 | 0.283240 | 0.272416 | 0.216* | |
C85 | 0.5027 (3) | 0.3980 (5) | 0.4776 (3) | 0.028 (3) | |
H85C | 0.516771 | 0.389722 | 0.455177 | 0.034* | |
H85D | 0.500227 | 0.443443 | 0.479497 | 0.034* | |
C86 | 0.5242 (3) | 0.3747 (5) | 0.5280 (4) | 0.034 (3) | |
H86C | 0.526489 | 0.329201 | 0.526450 | 0.041* | |
H86D | 0.510524 | 0.383782 | 0.550800 | 0.041* | |
C87 | 0.5618 (3) | 0.4023 (6) | 0.5489 (4) | 0.038 (3) | |
H87C | 0.559815 | 0.447867 | 0.546091 | 0.046* | |
H87D | 0.576577 | 0.388285 | 0.528610 | 0.046* | |
C88 | 0.5818 (3) | 0.3856 (6) | 0.6025 (4) | 0.050 (4) | |
H88C | 0.584510 | 0.340033 | 0.605265 | 0.059* | |
H88D | 0.606497 | 0.403643 | 0.612178 | 0.059* | |
C89 | 0.5631 (3) | 0.4078 (7) | 0.6384 (4) | 0.054 (4) | |
H89C | 0.539562 | 0.386184 | 0.631107 | 0.065* | |
H89D | 0.558119 | 0.452599 | 0.633319 | 0.065* | |
C90 | 0.5855 (4) | 0.3965 (8) | 0.6920 (4) | 0.094 (6) | |
H90D | 0.572168 | 0.411654 | 0.713345 | 0.142* | |
H90E | 0.590105 | 0.352071 | 0.697517 | 0.142* | |
H90F | 0.608673 | 0.418522 | 0.699730 | 0.142* | |
C91 | 0.4428 (3) | 0.4065 (5) | 0.4086 (4) | 0.029 (3) | |
H91C | 0.442119 | 0.450476 | 0.417804 | 0.035* | |
H91D | 0.456025 | 0.404264 | 0.384476 | 0.035* | |
C92 | 0.4042 (3) | 0.3848 (5) | 0.3836 (4) | 0.028 (3) | |
H92C | 0.393735 | 0.371239 | 0.409003 | 0.034* | |
H92D | 0.404566 | 0.348629 | 0.362656 | 0.034* | |
C93 | 0.3797 (3) | 0.4353 (6) | 0.3517 (4) | 0.036 (3) | |
H93C | 0.379264 | 0.471119 | 0.372911 | 0.043* | |
H93D | 0.390644 | 0.449337 | 0.326877 | 0.043* | |
C94 | 0.3420 (3) | 0.4155 (6) | 0.3261 (4) | 0.044 (3) | |
H94C | 0.331507 | 0.397733 | 0.350161 | 0.053* | |
H94D | 0.341898 | 0.383016 | 0.301769 | 0.053* | |
C95 | 0.3189 (4) | 0.4700 (8) | 0.2999 (6) | 0.084 (6) | |
H95C | 0.328718 | 0.485478 | 0.274350 | 0.101* | |
H95D | 0.321233 | 0.503772 | 0.323999 | 0.101* | |
C96 | 0.2786 (4) | 0.4556 (9) | 0.2756 (6) | 0.109 (7) | |
H96D | 0.265883 | 0.493027 | 0.259785 | 0.163* | |
H96E | 0.275786 | 0.423128 | 0.250898 | 0.163* | |
H96F | 0.268285 | 0.441462 | 0.300652 | 0.163* | |
C97 | 0.6066 (4) | 0.2289 (6) | 0.8358 (4) | 0.055 (4) | |
H97C | 0.632833 | 0.226021 | 0.854616 | 0.067* | |
H97D | 0.595695 | 0.188182 | 0.838195 | 0.067* | |
C98 | 0.6027 (3) | 0.2405 (6) | 0.7820 (5) | 0.056 (4) | |
H98C | 0.610266 | 0.283276 | 0.777728 | 0.067* | |
H98D | 0.577021 | 0.235324 | 0.761252 | 0.067* | |
C99 | 0.6267 (4) | 0.1938 (7) | 0.7668 (5) | 0.082 (5) | |
H99C | 0.652385 | 0.202749 | 0.785456 | 0.099* | |
H99D | 0.621149 | 0.151795 | 0.776016 | 0.099* | |
C100 | 0.6220 (5) | 0.1945 (8) | 0.7137 (5) | 0.097 (6) | |
H10C | 0.627966 | 0.236303 | 0.704412 | 0.116* | 0.33 |
H10D | 0.596320 | 0.185974 | 0.694858 | 0.116* | 0.33 |
H10A | 0.622913 | 0.237833 | 0.702924 | 0.116* | 0.67 |
H10B | 0.597879 | 0.177499 | 0.695209 | 0.116* | 0.67 |
C103 | 0.5956 (4) | 0.2555 (6) | 0.9141 (4) | 0.052 (4) | |
H10E | 0.583165 | 0.215212 | 0.912559 | 0.063* | |
H10F | 0.621831 | 0.248223 | 0.930167 | 0.063* | |
C104 | 0.5826 (3) | 0.2984 (6) | 0.9466 (4) | 0.046 (4) | |
H10G | 0.558503 | 0.314314 | 0.926592 | 0.056* | 0.67 |
H10H | 0.599279 | 0.334293 | 0.954575 | 0.056* | 0.67 |
H10I | 0.555942 | 0.303870 | 0.934343 | 0.056* | 0.33 |
H10J | 0.594617 | 0.339326 | 0.950407 | 0.056* | 0.33 |
C109 | 0.3133 (3) | 0.4708 (6) | 0.8524 (4) | 0.042 (3) | |
H10K | 0.298911 | 0.481493 | 0.873958 | 0.050* | |
H10L | 0.320306 | 0.510050 | 0.840095 | 0.050* | |
C110 | 0.2896 (3) | 0.4341 (6) | 0.8089 (4) | 0.061 (4) | |
H11A | 0.280861 | 0.396325 | 0.821047 | 0.073* | |
H11B | 0.304155 | 0.421086 | 0.788155 | 0.073* | |
C111 | 0.2567 (4) | 0.4718 (8) | 0.7776 (6) | 0.118 (8) | |
H11C | 0.245933 | 0.492981 | 0.800012 | 0.142* | |
H11D | 0.265614 | 0.504174 | 0.759984 | 0.142* | |
C112 | 0.2267 (6) | 0.4354 (13) | 0.7397 (8) | 0.210 (13) | |
H11E | 0.205597 | 0.462628 | 0.724495 | 0.252* | |
H11F | 0.218583 | 0.400530 | 0.755902 | 0.252* | |
C113 | 0.2417 (6) | 0.4106 (12) | 0.7000 (9) | 0.230 (13) | |
H11G | 0.223062 | 0.383475 | 0.677653 | 0.275* | |
H11H | 0.263079 | 0.384456 | 0.716279 | 0.275* | |
C114 | 0.2530 (7) | 0.4593 (14) | 0.6684 (11) | 0.291 (16) | |
H11I | 0.262070 | 0.438292 | 0.644490 | 0.437* | |
H11J | 0.231935 | 0.484719 | 0.650897 | 0.437* | |
H11K | 0.272089 | 0.485704 | 0.689657 | 0.437* | |
C115 | 0.3677 (3) | 0.4801 (5) | 0.9259 (4) | 0.037 (3) | |
H11L | 0.373074 | 0.519351 | 0.911854 | 0.045* | |
H11M | 0.350874 | 0.490022 | 0.944233 | 0.045* | |
C116 | 0.4026 (3) | 0.4568 (5) | 0.9622 (4) | 0.036 (3) | |
H11N | 0.397506 | 0.417836 | 0.976914 | 0.043* | |
H11O | 0.419741 | 0.446949 | 0.944320 | 0.043* | |
C117 | 0.4207 (3) | 0.5014 (6) | 1.0031 (4) | 0.048 (4) | |
H11P | 0.404597 | 0.507529 | 1.023229 | 0.058* | |
H11Q | 0.423133 | 0.541867 | 0.988341 | 0.058* | |
C118 | 0.4577 (3) | 0.4818 (5) | 1.0367 (4) | 0.038 (3) | |
H11R | 0.473739 | 0.474366 | 1.016740 | 0.046* | |
H11S | 0.455283 | 0.442278 | 1.052824 | 0.046* | |
C119 | 0.4751 (3) | 0.5294 (6) | 1.0758 (4) | 0.057 (4) | |
H11T | 0.474975 | 0.569891 | 1.059664 | 0.068* | |
H11U | 0.460067 | 0.533681 | 1.097612 | 0.068* | |
C120 | 0.5134 (3) | 0.5145 (6) | 1.1069 (4) | 0.055 (4) | |
H12A | 0.522671 | 0.547401 | 1.131227 | 0.082* | |
H12B | 0.513773 | 0.475080 | 1.123905 | 0.082* | |
H12C | 0.528705 | 0.511351 | 1.085893 | 0.082* | |
C121 | 0.4607 (3) | 0.1149 (6) | 0.6556 (5) | 0.047 (3) | |
H12D | 0.461178 | 0.137570 | 0.685346 | 0.071* | |
H12E | 0.468319 | 0.142498 | 0.633721 | 0.071* | |
H12F | 0.477357 | 0.079633 | 0.664707 | 0.071* | |
C122 | 0.3334 (3) | 0.5470 (6) | 0.6746 (5) | 0.049 (4) | |
H12G | 0.348528 | 0.522124 | 0.702108 | 0.074* | |
H12H | 0.314619 | 0.520684 | 0.652488 | 0.074* | |
H12I | 0.321831 | 0.580353 | 0.687276 | 0.074* | |
C123 | 0.3310 (4) | 0.1408 (7) | 0.6956 (5) | 0.056 (4) | |
H12J | 0.324223 | 0.166598 | 0.719353 | 0.083* | |
H12K | 0.312306 | 0.109282 | 0.682379 | 0.083* | |
H12L | 0.333081 | 0.166817 | 0.668770 | 0.083* | |
C124 | 0.4945 (4) | 0.5122 (6) | 0.6565 (4) | 0.049 (4) | |
H12M | 0.511817 | 0.484933 | 0.679973 | 0.074* | |
H12N | 0.507490 | 0.538027 | 0.639688 | 0.074* | |
H12O | 0.476363 | 0.487119 | 0.632333 | 0.074* | |
C101 | 0.6512 (7) | 0.1569 (16) | 0.7016 (10) | 0.083 (7)* | 0.67 |
H10M | 0.674900 | 0.177415 | 0.716952 | 0.099* | 0.67 |
H10N | 0.652503 | 0.115522 | 0.716800 | 0.099* | 0.67 |
C102 | 0.6455 (8) | 0.1487 (13) | 0.6477 (8) | 0.107 (11) | 0.67 |
H10O | 0.665416 | 0.124107 | 0.643460 | 0.161* | 0.67 |
H10P | 0.622452 | 0.127252 | 0.632116 | 0.161* | 0.67 |
H10Q | 0.644899 | 0.189286 | 0.632269 | 0.161* | 0.67 |
C105 | 0.5792 (6) | 0.2745 (9) | 0.9948 (6) | 0.052 (6) | 0.67 |
H10R | 0.603385 | 0.260907 | 1.016175 | 0.062* | 0.67 |
H10S | 0.563124 | 0.237767 | 0.987618 | 0.062* | 0.67 |
C106 | 0.5642 (8) | 0.3214 (8) | 1.0229 (7) | 0.050 (6) | 0.67 |
H10T | 0.541035 | 0.337942 | 1.000563 | 0.060* | 0.67 |
H10U | 0.581436 | 0.356353 | 1.032884 | 0.060* | 0.67 |
C107 | 0.5576 (8) | 0.2953 (10) | 1.0688 (8) | 0.100 (11) | 0.67 |
H10V | 0.580955 | 0.281672 | 1.092523 | 0.120* | 0.67 |
H10W | 0.541539 | 0.258726 | 1.059487 | 0.120* | 0.67 |
C108 | 0.5401 (8) | 0.3432 (13) | 1.0936 (10) | 0.101 (9)* | 0.67 |
H10X | 0.536352 | 0.324727 | 1.122721 | 0.151* | 0.67 |
H10Y | 0.556119 | 0.379209 | 1.103523 | 0.151* | 0.67 |
H | 0.516712 | 0.356269 | 1.070495 | 0.151* | 0.67 |
C10A | 0.5952 (14) | 0.260 (2) | 0.9941 (11) | 0.055 (16)* | 0.33 |
H10Z | 0.583319 | 0.219343 | 0.988111 | 0.066* | 0.33 |
HA | 0.621712 | 0.253841 | 1.003701 | 0.066* | 0.33 |
C10B | 0.5864 (10) | 0.292 (3) | 1.0362 (16) | 0.075 (17)* | 0.33 |
H10 | 0.601464 | 0.329661 | 1.045261 | 0.090* | 0.33 |
HB | 0.593842 | 0.263848 | 1.064987 | 0.090* | 0.33 |
C10C | 0.5466 (10) | 0.310 (2) | 1.0268 (17) | 0.052 (15)* | 0.33 |
H7 | 0.539043 | 0.334868 | 0.996126 | 0.062* | 0.33 |
HC | 0.532278 | 0.271614 | 1.019867 | 0.062* | 0.33 |
C10D | 0.5346 (17) | 0.346 (3) | 1.0646 (19) | 0.101 (9)* | 0.33 |
H12 | 0.508353 | 0.353388 | 1.051711 | 0.151* | 0.33 |
HD | 0.540420 | 0.322377 | 1.095181 | 0.151* | 0.33 |
HE | 0.547237 | 0.386121 | 1.071257 | 0.151* | 0.33 |
C125 | 0.6868 (12) | 0.145 (3) | 0.714 (2) | 0.10 (2)* | 0.33 |
H12P | 0.694063 | 0.108423 | 0.699209 | 0.155* | 0.33 |
H12Q | 0.695513 | 0.182350 | 0.702221 | 0.155* | 0.33 |
H12R | 0.697399 | 0.142506 | 0.749889 | 0.155* | 0.33 |
C126 | 0.6460 (13) | 0.147 (3) | 0.700 (2) | 0.083 (7)* | 0.33 |
H12S | 0.639028 | 0.106706 | 0.710476 | 0.099* | 0.33 |
H12T | 0.637166 | 0.146041 | 0.663417 | 0.099* | 0.33 |
Ir3 | 0.09363 (2) | 0.64428 (3) | 0.16694 (2) | 0.04359 (17) | |
Ir4 | 0.13022 (2) | 0.60856 (3) | 0.28941 (2) | 0.04372 (17) | |
O1' | 0.2040 (4) | 0.6189 (11) | 0.2151 (6) | 0.212 (10) | |
O2' | 0.0184 (3) | 0.6253 (6) | 0.2385 (4) | 0.098 (4) | |
O3' | 0.0587 (3) | 0.3980 (5) | 0.1665 (4) | 0.073 (3) | |
O4' | 0.1683 (3) | 0.8598 (6) | 0.2213 (4) | 0.097 (4) | |
O5' | 0.1744 (3) | 0.3953 (6) | 0.2268 (4) | 0.088 (4) | |
O6' | 0.0751 (3) | 0.8402 (5) | 0.2827 (4) | 0.081 (4) | |
N01' | 0.1484 (3) | 0.6288 (5) | 0.2228 (3) | 0.042 (3) | |
N1' | 0.0876 (3) | 0.5542 (5) | 0.1441 (3) | 0.043 (3) | |
N2' | 0.0994 (3) | 0.7329 (6) | 0.1783 (3) | 0.054 (3) | |
N02' | 0.0771 (3) | 0.6190 (5) | 0.2328 (3) | 0.043 (3) | |
N3' | 0.1339 (3) | 0.5140 (5) | 0.2814 (4) | 0.048 (3) | |
N4' | 0.1317 (3) | 0.6942 (5) | 0.3046 (3) | 0.046 (2) | |
C01' | 0.1748 (4) | 0.6244 (9) | 0.2196 (6) | 0.084 (6) | |
C1' | 0.1104 (3) | 0.6535 (6) | 0.1081 (4) | 0.041 (3) | |
C02' | 0.0479 (4) | 0.6216 (8) | 0.2351 (5) | 0.065 (5) | |
C2' | 0.1221 (3) | 0.7059 (6) | 0.0894 (4) | 0.040 (3) | |
H2' | 0.121706 | 0.744816 | 0.104569 | 0.048* | |
C3' | 0.1340 (3) | 0.7028 (6) | 0.0502 (4) | 0.038 (3) | |
C4' | 0.1372 (4) | 0.6457 (7) | 0.0292 (5) | 0.052 (4) | |
C5' | 0.1262 (4) | 0.5920 (6) | 0.0456 (4) | 0.050 (4) | |
H5' | 0.126855 | 0.553599 | 0.029785 | 0.060* | |
C6' | 0.1138 (3) | 0.5954 (6) | 0.0869 (5) | 0.043 (3) | |
C7' | 0.1005 (3) | 0.5421 (6) | 0.1062 (4) | 0.041 (3) | |
C8' | 0.0984 (4) | 0.4825 (7) | 0.0881 (5) | 0.057 (4) | |
H8' | 0.106535 | 0.474131 | 0.060931 | 0.068* | |
C9' | 0.0847 (4) | 0.4351 (7) | 0.1086 (5) | 0.058 (4) | |
H9' | 0.084220 | 0.393902 | 0.096907 | 0.070* | |
C10' | 0.0715 (4) | 0.4489 (7) | 0.1474 (5) | 0.056 (4) | |
C11' | 0.0739 (3) | 0.5091 (7) | 0.1645 (4) | 0.050 (4) | |
H11' | 0.065695 | 0.518575 | 0.191378 | 0.060* | |
C12' | 0.1474 (3) | 0.7518 (6) | 0.0250 (4) | 0.038 (3) | |
C13' | 0.1492 (3) | 0.8147 (6) | 0.0308 (4) | 0.043 (3) | |
H13' | 0.143303 | 0.833652 | 0.057058 | 0.052* | |
C14' | 0.1601 (3) | 0.8510 (7) | −0.0026 (4) | 0.044 (3) | |
H14' | 0.159504 | 0.894812 | −0.000737 | 0.053* | |
C15' | 0.1716 (4) | 0.8237 (7) | −0.0377 (5) | 0.058 (4) | |
H15' | 0.182010 | 0.848220 | −0.057085 | 0.070* | |
C16' | 0.1682 (4) | 0.7618 (7) | −0.0452 (5) | 0.055 (4) | |
H16' | 0.173045 | 0.744094 | −0.072676 | 0.066* | |
C17' | 0.1577 (4) | 0.7241 (7) | −0.0132 (5) | 0.050 (4) | |
C18' | 0.1512 (4) | 0.6538 (7) | −0.0148 (5) | 0.055 (3) | |
C19' | 0.0431 (3) | 0.6709 (6) | 0.1287 (4) | 0.036 (3)* | |
C20' | 0.0135 (4) | 0.6339 (6) | 0.1067 (4) | 0.043 (3) | |
H20' | 0.015730 | 0.590199 | 0.105674 | 0.052* | |
C21' | −0.0204 (4) | 0.6635 (7) | 0.0857 (5) | 0.049 (3) | |
C22' | −0.0257 (4) | 0.7259 (7) | 0.0856 (5) | 0.047 (3) | |
C23' | 0.0046 (4) | 0.7628 (6) | 0.1074 (5) | 0.048 (3) | |
H23' | 0.002183 | 0.806579 | 0.107053 | 0.058* | |
C24' | 0.0384 (4) | 0.7358 (7) | 0.1298 (4) | 0.046 (3) | |
C25' | 0.0707 (4) | 0.7708 (7) | 0.1550 (5) | 0.049 (3) | |
C26' | 0.0727 (4) | 0.8367 (8) | 0.1547 (5) | 0.065 (4) | |
H26' | 0.051592 | 0.860560 | 0.139199 | 0.078* | |
C27' | 0.1067 (5) | 0.8665 (8) | 0.1779 (5) | 0.069 (4) | |
H27' | 0.109255 | 0.910201 | 0.178406 | 0.083* | |
C28' | 0.1359 (4) | 0.8270 (9) | 0.2000 (5) | 0.064 (4) | |
C29' | 0.1319 (4) | 0.7650 (8) | 0.2005 (5) | 0.065 (4) | |
H29' | 0.152711 | 0.741243 | 0.217261 | 0.078* | |
C30' | −0.0558 (4) | 0.6327 (7) | 0.0623 (5) | 0.050 (3) | |
C31' | −0.0676 (4) | 0.5709 (7) | 0.0559 (5) | 0.052 (4) | |
H31' | −0.050438 | 0.538236 | 0.065771 | 0.062* | |
C32' | −0.1037 (4) | 0.5576 (7) | 0.0356 (5) | 0.062 (4) | |
H32' | −0.111650 | 0.515859 | 0.033242 | 0.075* | |
C33' | −0.1283 (4) | 0.6039 (7) | 0.0187 (6) | 0.068 (5) | |
H33' | −0.152979 | 0.593490 | 0.002664 | 0.081* | |
C34' | −0.1184 (4) | 0.6650 (7) | 0.0241 (5) | 0.058 (4) | |
H34' | −0.136183 | 0.696237 | 0.011861 | 0.070* | |
C35' | −0.0828 (4) | 0.6813 (7) | 0.0471 (5) | 0.054 (4) | |
C36' | −0.0652 (4) | 0.7432 (7) | 0.0602 (5) | 0.053 (3) | |
C37' | 0.1097 (3) | 0.5805 (6) | 0.3408 (4) | 0.041 (3) | |
C38' | 0.0962 (4) | 0.6175 (7) | 0.3724 (4) | 0.047 (3) | |
H38' | 0.098965 | 0.661171 | 0.373480 | 0.057* | |
C39' | 0.0790 (3) | 0.5875 (6) | 0.4016 (4) | 0.036 (3) | |
C40' | 0.0744 (3) | 0.5241 (6) | 0.4016 (4) | 0.040 (3) | |
C41' | 0.0883 (3) | 0.4869 (6) | 0.3731 (5) | 0.046 (3) | |
H41' | 0.085680 | 0.443254 | 0.373605 | 0.055* | |
C42' | 0.1066 (4) | 0.5148 (6) | 0.3426 (5) | 0.044 (3) | |
C43' | 0.1226 (3) | 0.4799 (7) | 0.3120 (4) | 0.045 (3) | |
C44' | 0.1285 (4) | 0.4153 (7) | 0.3148 (5) | 0.062 (4) | |
H44' | 0.120651 | 0.390550 | 0.336739 | 0.074* | |
C45' | 0.1461 (4) | 0.3887 (8) | 0.2848 (6) | 0.071 (4) | |
H45' | 0.150110 | 0.345344 | 0.285295 | 0.085* | |
C46' | 0.1577 (4) | 0.4264 (9) | 0.2542 (6) | 0.069 (4) | |
C47' | 0.1511 (3) | 0.4868 (7) | 0.2524 (5) | 0.053 (4) | |
H47' | 0.158646 | 0.511731 | 0.230323 | 0.064* | |
C48' | 0.0619 (3) | 0.6140 (6) | 0.4360 (5) | 0.038 (3) | |
C49' | 0.0622 (3) | 0.6745 (6) | 0.4526 (4) | 0.038 (3) | |
H49' | 0.072829 | 0.706994 | 0.439653 | 0.045* | |
C50' | 0.0460 (4) | 0.6862 (6) | 0.4900 (5) | 0.047 (3) | |
H50' | 0.046531 | 0.726655 | 0.503156 | 0.056* | |
C51' | 0.0302 (3) | 0.6402 (7) | 0.5061 (5) | 0.045 (3) | |
H51' | 0.019064 | 0.649182 | 0.530251 | 0.055* | |
C52' | 0.0290 (4) | 0.5793 (7) | 0.4895 (5) | 0.051 (4) | |
H52' | 0.017332 | 0.547509 | 0.501442 | 0.061* | |
C53' | 0.0457 (3) | 0.5676 (6) | 0.4547 (5) | 0.044 (3) | |
C54' | 0.0515 (4) | 0.5045 (7) | 0.4334 (5) | 0.056 (3) | |
C55' | 0.1810 (3) | 0.6147 (6) | 0.3346 (4) | 0.032 (3) | |
C56' | 0.2065 (3) | 0.5677 (6) | 0.3539 (4) | 0.033 (3) | |
H56' | 0.199440 | 0.525536 | 0.348596 | 0.040* | |
C57' | 0.2419 (3) | 0.5826 (6) | 0.3808 (4) | 0.033 (3) | |
C58' | 0.2535 (4) | 0.6437 (6) | 0.3899 (4) | 0.036 (3) | |
C59' | 0.2285 (3) | 0.6912 (6) | 0.3730 (4) | 0.034 (3) | |
H59' | 0.235776 | 0.733131 | 0.379816 | 0.040* | |
C60' | 0.1925 (4) | 0.6767 (6) | 0.3457 (4) | 0.041 (3) | |
C61' | 0.1635 (4) | 0.7237 (7) | 0.3287 (4) | 0.041 (2) | |
C62' | 0.1677 (4) | 0.7873 (7) | 0.3350 (5) | 0.053 (3) | |
H62' | 0.191123 | 0.804698 | 0.349736 | 0.063* | |
C63' | 0.1370 (4) | 0.8256 (7) | 0.3194 (4) | 0.052 (3) | |
H63' | 0.139532 | 0.869191 | 0.323494 | 0.063* | |
C64' | 0.1051 (4) | 0.8011 (8) | 0.2991 (5) | 0.054 (3) | |
C65' | 0.1021 (4) | 0.7383 (7) | 0.2906 (5) | 0.055 (3) | |
H65' | 0.078498 | 0.722484 | 0.274142 | 0.066* | |
C66' | 0.2727 (3) | 0.5424 (6) | 0.4035 (4) | 0.037 (3) | |
C67' | 0.2754 (3) | 0.4781 (6) | 0.4058 (4) | 0.037 (3) | |
H67' | 0.254728 | 0.453062 | 0.390844 | 0.044* | |
C68' | 0.3084 (3) | 0.4514 (6) | 0.4300 (4) | 0.043 (3) | |
H68' | 0.310106 | 0.407640 | 0.432985 | 0.051* | |
C69' | 0.3392 (4) | 0.4872 (7) | 0.4501 (5) | 0.052 (4) | |
H69' | 0.361923 | 0.467683 | 0.465394 | 0.063* | |
C70' | 0.3372 (4) | 0.5515 (7) | 0.4480 (5) | 0.050 (3) | |
H70' | 0.358217 | 0.576119 | 0.462390 | 0.059* | |
C71' | 0.3040 (3) | 0.5788 (6) | 0.4246 (5) | 0.041 (3) | |
C72' | 0.2942 (4) | 0.6467 (7) | 0.4168 (5) | 0.049 (3) | |
C73' | 0.1214 (4) | 0.6329 (7) | −0.0652 (5) | 0.058 (4) | |
H73A | 0.132400 | 0.635029 | −0.091694 | 0.070* | |
H73B | 0.114966 | 0.589199 | −0.061993 | 0.070* | |
C74' | 0.0876 (4) | 0.6701 (7) | −0.0803 (5) | 0.071 (4) | |
H74A | 0.091132 | 0.704897 | −0.100566 | 0.085* | |
H74B | 0.084606 | 0.688158 | −0.050171 | 0.085* | |
C75' | 0.0520 (5) | 0.6383 (9) | −0.1087 (6) | 0.102 (6) | |
H75A | 0.033153 | 0.670464 | −0.121181 | 0.122* | |
H75B | 0.055200 | 0.617100 | −0.137501 | 0.122* | |
C76' | 0.0386 (4) | 0.5922 (8) | −0.0797 (6) | 0.073 (5) | |
H76A | 0.059662 | 0.569354 | −0.057669 | 0.088* | |
H76B | 0.022797 | 0.561957 | −0.102629 | 0.088* | |
C77' | 0.0178 (5) | 0.6212 (9) | −0.0492 (6) | 0.090 (6) | |
H77A | 0.032671 | 0.654120 | −0.028109 | 0.108* | |
H77B | −0.004689 | 0.640419 | −0.071109 | 0.108* | |
C78' | 0.0085 (4) | 0.5737 (9) | −0.0178 (6) | 0.099 (7) | |
H78A | −0.005023 | 0.593208 | 0.001703 | 0.148* | |
H78B | −0.006537 | 0.541521 | −0.038757 | 0.148* | |
H78C | 0.030761 | 0.555200 | 0.004172 | 0.148* | |
C79' | 0.1849 (4) | 0.6186 (8) | −0.0091 (6) | 0.083 (5) | |
H79C | 0.196653 | 0.638508 | −0.030993 | 0.100* | 0.4 |
H79D | 0.177281 | 0.576875 | −0.022715 | 0.100* | 0.4 |
H79A | 0.190294 | 0.620036 | −0.040406 | 0.100* | 0.6 |
H79B | 0.181051 | 0.574808 | −0.002029 | 0.100* | 0.6 |
C81' | 0.2500 (7) | 0.6057 (14) | 0.0270 (11) | 0.239 (16)* | |
H81C | 0.253887 | 0.560375 | 0.027794 | 0.287* | 0.4 |
H81D | 0.268015 | 0.620849 | 0.057723 | 0.287* | 0.4 |
H81A | 0.241987 | 0.562203 | 0.019875 | 0.287* | 0.6 |
H81B | 0.268868 | 0.606034 | 0.059756 | 0.287* | 0.6 |
C82' | 0.2690 (8) | 0.6260 (16) | −0.0126 (12) | 0.268 (18)* | |
H82A | 0.252349 | 0.612817 | −0.044984 | 0.322* | |
H82B | 0.268856 | 0.671795 | −0.012813 | 0.322* | |
C83' | 0.3074 (7) | 0.6066 (12) | −0.0116 (9) | 0.175 (11)* | |
H83A | 0.326549 | 0.626325 | 0.015908 | 0.210* | |
H83B | 0.310582 | 0.561151 | −0.009633 | 0.210* | |
C84' | 0.3071 (8) | 0.6317 (14) | −0.0612 (10) | 0.253 (17)* | |
H84A | 0.330397 | 0.622668 | −0.065928 | 0.380* | |
H84B | 0.287488 | 0.612068 | −0.087380 | 0.380* | |
H84C | 0.303290 | 0.676566 | −0.062104 | 0.380* | |
C85' | −0.0692 (4) | 0.7833 (6) | 0.0155 (5) | 0.056 (4) | |
H85A | −0.056872 | 0.823201 | 0.026767 | 0.067* | |
H85B | −0.095340 | 0.792287 | −0.000479 | 0.067* | |
C86' | −0.0544 (4) | 0.7562 (7) | −0.0232 (5) | 0.061 (4) | |
H86A | −0.028567 | 0.745271 | −0.006826 | 0.074* | |
H86B | −0.067557 | 0.717250 | −0.035567 | 0.074* | |
C87' | −0.0567 (4) | 0.7969 (6) | −0.0666 (5) | 0.051 (4) | |
H87A | −0.082608 | 0.805658 | −0.084347 | 0.061* | |
H87B | −0.044732 | 0.836750 | −0.054329 | 0.061* | |
C88' | −0.0399 (4) | 0.7703 (8) | −0.1026 (5) | 0.073 (5) | |
H88A | −0.054685 | 0.734529 | −0.119227 | 0.087* | |
H88B | −0.015473 | 0.754637 | −0.083979 | 0.087* | |
C89' | −0.0364 (4) | 0.8146 (7) | −0.1416 (6) | 0.073 (5) | |
H89A | −0.061006 | 0.826718 | −0.162747 | 0.088* | |
H89B | −0.023902 | 0.852467 | −0.125249 | 0.088* | |
C90' | −0.0160 (5) | 0.7889 (8) | −0.1736 (6) | 0.098 (6) | |
H90A | −0.014920 | 0.820166 | −0.197798 | 0.147* | |
H90B | 0.008635 | 0.777813 | −0.153223 | 0.147* | |
H90C | −0.028529 | 0.752023 | −0.190782 | 0.147* | |
C91' | −0.0809 (4) | 0.7770 (7) | 0.0955 (5) | 0.064 (4) | |
H91A | −0.067032 | 0.815671 | 0.106641 | 0.076* | |
H91B | −0.106328 | 0.788664 | 0.077556 | 0.076* | |
C92' | −0.0801 (5) | 0.7393 (10) | 0.1402 (7) | 0.118 (8) | |
H92A | −0.092219 | 0.699342 | 0.128345 | 0.142* | |
H92B | −0.054392 | 0.729899 | 0.158538 | 0.142* | |
C93' | −0.0958 (6) | 0.7639 (11) | 0.1739 (7) | 0.129 (8) | |
H93A | −0.120791 | 0.777119 | 0.155284 | 0.155* | |
H93B | −0.082007 | 0.801447 | 0.188640 | 0.155* | |
C94' | −0.0975 (8) | 0.7226 (14) | 0.2147 (9) | 0.172 (11) | |
H94A | −0.101088 | 0.748268 | 0.241328 | 0.207* | |
H94B | −0.074125 | 0.700604 | 0.228352 | 0.207* | |
C95' | −0.1300 (8) | 0.6722 (12) | 0.1973 (9) | 0.165 (11) | |
H95A | −0.152512 | 0.692104 | 0.176109 | 0.198* | |
H95B | −0.123354 | 0.638729 | 0.178230 | 0.198* | |
C96' | −0.1358 (7) | 0.6456 (15) | 0.2434 (10) | 0.247 (18) | |
H96A | −0.155341 | 0.614920 | 0.233893 | 0.370* | |
H96B | −0.113389 | 0.625924 | 0.263960 | 0.370* | |
H96C | −0.142432 | 0.679089 | 0.261847 | 0.370* | |
C97' | 0.0734 (4) | 0.4608 (7) | 0.4761 (5) | 0.058 (4) | |
H97A | 0.057277 | 0.447664 | 0.494740 | 0.069* | |
H97B | 0.080437 | 0.423299 | 0.461677 | 0.069* | |
C98' | 0.1071 (4) | 0.4896 (7) | 0.5114 (5) | 0.056 (4) | |
H98A | 0.100108 | 0.524470 | 0.528839 | 0.067* | |
H98B | 0.122402 | 0.506311 | 0.492812 | 0.067* | |
C99' | 0.1288 (5) | 0.4422 (7) | 0.5490 (6) | 0.084 (5) | |
H99A | 0.112715 | 0.422571 | 0.565162 | 0.101* | |
H99B | 0.137678 | 0.409408 | 0.531683 | 0.101* | |
C200 | 0.1607 (5) | 0.4711 (10) | 0.5876 (6) | 0.111 (7) | |
H20A | 0.172863 | 0.501394 | 0.572325 | 0.134* | |
H20B | 0.178543 | 0.438915 | 0.604213 | 0.134* | |
C201 | 0.1463 (7) | 0.5033 (11) | 0.6245 (8) | 0.159 (10) | |
H20C | 0.127715 | 0.533865 | 0.606795 | 0.190* | |
H20D | 0.166385 | 0.526252 | 0.648233 | 0.190* | |
C202 | 0.1283 (8) | 0.4561 (13) | 0.6551 (9) | 0.220 (16) | |
H20E | 0.119606 | 0.480016 | 0.678008 | 0.329* | |
H20F | 0.107887 | 0.433944 | 0.631972 | 0.329* | |
H20G | 0.146609 | 0.426321 | 0.673467 | 0.329* | |
C203 | 0.0151 (4) | 0.4751 (7) | 0.4020 (5) | 0.066 (4) | |
H20H | 0.019640 | 0.432047 | 0.393719 | 0.079* | 0.6 |
H20I | −0.001396 | 0.473295 | 0.421923 | 0.079* | 0.6 |
H20J | 0.021755 | 0.438555 | 0.385993 | 0.079* | 0.4 |
H20K | 0.003966 | 0.458592 | 0.425924 | 0.079* | 0.4 |
C206 | −0.0490 (6) | 0.5164 (10) | 0.2748 (6) | 0.138 (9) | |
H20N | −0.071651 | 0.495533 | 0.274638 | 0.166* | 0.4 |
H20O | −0.050645 | 0.561483 | 0.279690 | 0.166* | 0.4 |
H20L | −0.075823 | 0.518494 | 0.263123 | 0.166* | 0.6 |
H20M | −0.040177 | 0.558883 | 0.284729 | 0.166* | 0.6 |
C207 | −0.0378 (5) | 0.5005 (8) | 0.2303 (6) | 0.109 (7) | |
H20P | −0.039181 | 0.455103 | 0.225222 | 0.131* | |
H20Q | −0.012332 | 0.513365 | 0.236423 | 0.131* | |
C208 | −0.0625 (6) | 0.5329 (10) | 0.1836 (6) | 0.165 (11) | |
H20R | −0.054640 | 0.521824 | 0.155576 | 0.247* | |
H20S | −0.087607 | 0.519596 | 0.177246 | 0.247* | |
H20T | −0.060785 | 0.577799 | 0.188435 | 0.247* | |
C209 | 0.3024 (4) | 0.6806 (6) | 0.4668 (4) | 0.051 (4) | |
H20U | 0.328834 | 0.678712 | 0.483984 | 0.061* | |
H20V | 0.295841 | 0.724709 | 0.459990 | 0.061* | |
C210 | 0.2834 (4) | 0.6566 (7) | 0.5013 (5) | 0.058 (4) | |
H21A | 0.256842 | 0.657941 | 0.484329 | 0.070* | |
H21B | 0.290251 | 0.612781 | 0.509073 | 0.070* | |
C211 | 0.2919 (4) | 0.6921 (7) | 0.5486 (5) | 0.069 (5) | |
H21C | 0.279230 | 0.732454 | 0.541171 | 0.083* | 0.5 |
H21D | 0.318237 | 0.700890 | 0.560310 | 0.083* | 0.5 |
H21E | 0.291352 | 0.737063 | 0.541755 | 0.083* | 0.5 |
H21F | 0.316538 | 0.681306 | 0.570413 | 0.083* | 0.5 |
C215 | 0.3146 (4) | 0.6794 (7) | 0.3854 (5) | 0.063 (4) | |
H21G | 0.307904 | 0.723716 | 0.382548 | 0.075* | |
H21H | 0.340979 | 0.676631 | 0.402950 | 0.075* | |
C216 | 0.3070 (5) | 0.6533 (9) | 0.3346 (6) | 0.101 (7) | |
H21I | 0.280509 | 0.655697 | 0.317435 | 0.121* | 0.5 |
H21J | 0.313707 | 0.609004 | 0.337738 | 0.121* | 0.5 |
H21K | 0.284141 | 0.630336 | 0.330003 | 0.121* | 0.5 |
H21L | 0.325823 | 0.620917 | 0.340246 | 0.121* | 0.5 |
C221 | 0.0431 (4) | 0.4146 (8) | 0.2036 (6) | 0.093 (6) | |
H22A | 0.062546 | 0.424561 | 0.234159 | 0.139* | |
H22B | 0.028835 | 0.379881 | 0.209302 | 0.139* | |
H22C | 0.027395 | 0.450747 | 0.192668 | 0.139* | |
C222 | 0.2012 (5) | 0.8206 (10) | 0.2354 (6) | 0.110 (7) | |
H22D | 0.205608 | 0.804389 | 0.268603 | 0.165* | |
H22E | 0.222086 | 0.845421 | 0.234623 | 0.165* | |
H22F | 0.197755 | 0.786141 | 0.212170 | 0.165* | |
C223 | 0.1877 (5) | 0.4334 (9) | 0.1955 (6) | 0.097 (6) | |
H22G | 0.205696 | 0.462526 | 0.215653 | 0.146* | |
H22H | 0.167508 | 0.456423 | 0.172823 | 0.146* | |
H22I | 0.198997 | 0.407212 | 0.176732 | 0.146* | |
C224 | 0.0389 (4) | 0.8137 (9) | 0.2602 (6) | 0.107 (7) | |
H22J | 0.032774 | 0.787487 | 0.284144 | 0.160* | |
H22K | 0.038591 | 0.788867 | 0.231565 | 0.160* | |
H22L | 0.021072 | 0.847209 | 0.249735 | 0.160* | |
C21B | 0.2822 (8) | 0.6626 (16) | 0.5914 (10) | 0.076 (8)* | 0.5 |
H21M | 0.292260 | 0.620143 | 0.595948 | 0.091* | 0.5 |
H21N | 0.295187 | 0.686058 | 0.621591 | 0.091* | 0.5 |
C21C | 0.2431 (9) | 0.658 (2) | 0.5887 (15) | 0.16 (2)* | 0.5 |
H21O | 0.229629 | 0.638052 | 0.557170 | 0.188* | 0.5 |
H21P | 0.233611 | 0.700859 | 0.587443 | 0.188* | 0.5 |
C21D | 0.2342 (9) | 0.6237 (16) | 0.6298 (12) | 0.086 (11)* | 0.5 |
H21Q | 0.207896 | 0.624419 | 0.623348 | 0.128* | 0.5 |
H21R | 0.242432 | 0.580732 | 0.630913 | 0.128* | 0.5 |
H21S | 0.246432 | 0.643829 | 0.661327 | 0.128* | 0.5 |
C80' | 0.2166 (5) | 0.6437 (11) | 0.0313 (8) | 0.048 (7)* | 0.6 |
H80A | 0.213491 | 0.637174 | 0.063775 | 0.058* | 0.6 |
H80B | 0.219787 | 0.688451 | 0.026683 | 0.058* | 0.6 |
C204 | −0.0039 (6) | 0.5106 (10) | 0.3540 (7) | 0.062 (8)* | 0.7 |
H20W | −0.010593 | 0.552373 | 0.362262 | 0.075* | 0.7 |
H20X | 0.013236 | 0.515570 | 0.335337 | 0.075* | 0.7 |
C205 | −0.0381 (7) | 0.4774 (13) | 0.3217 (8) | 0.118 (11) | 0.7 |
H20Y | −0.032699 | 0.434190 | 0.314910 | 0.141* | 0.7 |
HF | −0.057340 | 0.477381 | 0.337199 | 0.141* | 0.7 |
C217 | 0.3262 (11) | 0.684 (2) | 0.3023 (11) | 0.136 (13)* | 0.5 |
H21T | 0.351997 | 0.671619 | 0.313205 | 0.163* | 0.5 |
H21U | 0.325210 | 0.729772 | 0.305601 | 0.163* | 0.5 |
C218 | 0.3081 (9) | 0.6658 (18) | 0.2483 (12) | 0.096 (9)* | 0.5 |
H21V | 0.301258 | 0.621700 | 0.247999 | 0.116* | 0.5 |
H21W | 0.326952 | 0.668372 | 0.232143 | 0.116* | 0.5 |
C219 | 0.2745 (10) | 0.701 (2) | 0.2150 (14) | 0.135 (12)* | 0.5 |
H21X | 0.252287 | 0.687181 | 0.221694 | 0.162* | 0.5 |
H21Y | 0.277406 | 0.745799 | 0.219941 | 0.162* | 0.5 |
C220 | 0.2731 (15) | 0.683 (3) | 0.1636 (16) | 0.22 (2)* | 0.5 |
H22M | 0.252310 | 0.702889 | 0.139630 | 0.324* | 0.5 |
H22N | 0.295517 | 0.695880 | 0.158009 | 0.324* | 0.5 |
H22O | 0.270579 | 0.637686 | 0.159749 | 0.324* | 0.5 |
C20B | −0.0156 (12) | 0.507 (2) | 0.3623 (11) | 0.060 (18)* | 0.3 |
H20Z | −0.012967 | 0.552024 | 0.365823 | 0.072* | 0.3 |
HG | −0.039164 | 0.494767 | 0.365790 | 0.072* | 0.3 |
C20C | −0.0145 (10) | 0.487 (2) | 0.3112 (12) | 0.059 (15)* | 0.3 |
H20 | −0.015117 | 0.441142 | 0.307936 | 0.071* | 0.3 |
HH | 0.007664 | 0.502562 | 0.305446 | 0.071* | 0.3 |
C21E | 0.3026 (13) | 0.6737 (18) | 0.2821 (8) | 0.136 (13)* | 0.5 |
H21Z | 0.326131 | 0.692338 | 0.283679 | 0.163* | 0.5 |
HI | 0.284892 | 0.708095 | 0.275005 | 0.163* | 0.5 |
C21F | 0.2912 (11) | 0.6324 (16) | 0.2344 (12) | 0.096 (9)* | 0.5 |
H21 | 0.315575 | 0.614089 | 0.240588 | 0.116* | 0.5 |
HJ | 0.278450 | 0.600936 | 0.247706 | 0.116* | 0.5 |
C21G | 0.2762 (12) | 0.6099 (18) | 0.1815 (11) | 0.135 (12)* | 0.5 |
H1 | 0.296352 | 0.613337 | 0.167772 | 0.162* | 0.5 |
HK | 0.257840 | 0.640832 | 0.163852 | 0.162* | 0.5 |
C21H | 0.2589 (14) | 0.547 (2) | 0.1653 (17) | 0.22 (2)* | 0.5 |
H2 | 0.251421 | 0.543513 | 0.129368 | 0.324* | 0.5 |
HL | 0.276532 | 0.514020 | 0.180011 | 0.324* | 0.5 |
HM | 0.237625 | 0.541797 | 0.176051 | 0.324* | 0.5 |
C80B | 0.2148 (7) | 0.609 (2) | 0.0411 (10) | 0.098 (18)* | 0.4 |
H80C | 0.210945 | 0.570240 | 0.056942 | 0.118* | 0.4 |
H80D | 0.215689 | 0.644174 | 0.063516 | 0.118* | 0.4 |
C212 | 0.2643 (8) | 0.6770 (16) | 0.5742 (12) | 0.076 (8)* | 0.5 |
H3 | 0.239576 | 0.679526 | 0.550157 | 0.091* | 0.5 |
HN | 0.268245 | 0.634054 | 0.586866 | 0.091* | 0.5 |
C213 | 0.2673 (11) | 0.7203 (18) | 0.6159 (13) | 0.127 (16)* | 0.5 |
H4 | 0.258447 | 0.761697 | 0.602594 | 0.153* | 0.5 |
HO | 0.293103 | 0.724428 | 0.636240 | 0.153* | 0.5 |
C214 | 0.2455 (12) | 0.698 (2) | 0.6483 (15) | 0.153 (19)* | 0.5 |
H5 | 0.248164 | 0.727636 | 0.675050 | 0.230* | 0.5 |
HP | 0.219825 | 0.694687 | 0.628490 | 0.230* | 0.5 |
HQ | 0.254473 | 0.657426 | 0.662128 | 0.230* | 0.5 |
U11 | U22 | U33 | U12 | U13 | U23 | |
Ir1 | 0.0230 (3) | 0.0237 (3) | 0.0155 (2) | −0.0003 (2) | 0.00689 (18) | 0.0022 (2) |
Ir2 | 0.0266 (3) | 0.0262 (3) | 0.0161 (2) | −0.0034 (2) | 0.00675 (19) | 0.0027 (2) |
O1 | 0.036 (6) | 0.092 (9) | 0.088 (8) | 0.000 (6) | 0.028 (6) | −0.004 (7) |
O2 | 0.039 (4) | 0.31 (2) | 0.086 (9) | 0.001 (6) | 0.041 (5) | 0.028 (11) |
O3 | 0.044 (5) | 0.029 (5) | 0.049 (6) | 0.017 (4) | 0.021 (4) | 0.016 (4) |
O4 | 0.049 (6) | 0.032 (5) | 0.051 (6) | 0.000 (4) | 0.025 (4) | −0.009 (4) |
O5 | 0.049 (5) | 0.035 (5) | 0.041 (5) | −0.021 (4) | 0.022 (4) | −0.005 (4) |
O6 | 0.054 (6) | 0.048 (6) | 0.034 (5) | −0.014 (5) | 0.019 (4) | 0.001 (4) |
N1 | 0.034 (5) | 0.012 (5) | 0.018 (5) | 0.000 (4) | 0.012 (4) | 0.004 (4) |
N01 | 0.0230 (3) | 0.0237 (3) | 0.0155 (2) | −0.0003 (2) | 0.00689 (18) | 0.0022 (2) |
N02 | 0.0230 (3) | 0.0237 (3) | 0.0155 (2) | −0.0003 (2) | 0.00689 (18) | 0.0022 (2) |
N2 | 0.026 (6) | 0.018 (5) | 0.018 (5) | −0.004 (4) | 0.003 (4) | −0.004 (4) |
N4 | 0.019 (6) | 0.037 (6) | 0.024 (5) | −0.005 (4) | 0.007 (4) | 0.001 (4) |
C01 | 0.028 (6) | 0.071 (9) | 0.006 (6) | −0.020 (5) | 0.003 (5) | −0.001 (6) |
C02 | 0.028 (3) | 0.096 (12) | 0.030 (7) | −0.010 (4) | 0.015 (4) | −0.005 (8) |
C2 | 0.020 (6) | 0.039 (8) | 0.021 (6) | 0.000 (5) | 0.007 (4) | 0.007 (5) |
C3 | 0.018 (5) | 0.033 (6) | 0.018 (6) | −0.001 (4) | 0.003 (4) | 0.002 (5) |
C4 | 0.025 (5) | 0.031 (5) | 0.021 (6) | −0.002 (4) | 0.009 (4) | 0.002 (5) |
C5 | 0.028 (6) | 0.028 (6) | 0.031 (7) | −0.008 (5) | 0.004 (5) | 0.000 (5) |
C6 | 0.029 (6) | 0.021 (6) | 0.019 (6) | −0.003 (5) | 0.009 (4) | −0.004 (5) |
C7 | 0.031 (6) | 0.023 (5) | 0.032 (7) | 0.005 (4) | 0.019 (5) | 0.006 (5) |
C8 | 0.036 (7) | 0.030 (5) | 0.019 (6) | −0.006 (5) | 0.004 (5) | −0.007 (5) |
C9 | 0.053 (7) | 0.029 (7) | 0.021 (6) | 0.002 (5) | 0.013 (5) | 0.005 (5) |
C10 | 0.052 (7) | 0.014 (5) | 0.025 (7) | 0.010 (5) | 0.015 (5) | 0.006 (5) |
C11 | 0.030 (7) | 0.021 (5) | 0.028 (6) | 0.001 (4) | 0.017 (5) | 0.008 (5) |
C12 | 0.021 (6) | 0.035 (5) | 0.028 (6) | 0.003 (4) | 0.007 (5) | 0.003 (5) |
C13 | 0.025 (6) | 0.037 (6) | 0.030 (7) | 0.006 (5) | 0.006 (5) | −0.001 (5) |
C14 | 0.026 (7) | 0.046 (8) | 0.043 (8) | 0.012 (5) | 0.013 (5) | 0.015 (6) |
C15 | 0.032 (7) | 0.061 (7) | 0.031 (7) | 0.009 (6) | 0.002 (5) | 0.002 (6) |
C16 | 0.017 (6) | 0.058 (7) | 0.034 (7) | 0.004 (5) | 0.007 (5) | −0.010 (6) |
C17 | 0.021 (6) | 0.041 (6) | 0.025 (6) | 0.002 (4) | 0.007 (4) | −0.002 (5) |
C18 | 0.020 (6) | 0.042 (6) | 0.037 (6) | −0.002 (5) | 0.010 (5) | 0.000 (5) |
C19 | 0.018 (6) | 0.023 (5) | 0.026 (6) | 0.003 (5) | 0.009 (4) | 0.005 (5) |
C20 | 0.028 (7) | 0.024 (6) | 0.016 (6) | 0.002 (5) | 0.008 (5) | 0.004 (5) |
C21 | 0.030 (7) | 0.026 (5) | 0.016 (6) | 0.003 (5) | 0.007 (5) | −0.002 (5) |
C22 | 0.036 (7) | 0.026 (5) | 0.015 (6) | −0.008 (5) | 0.011 (5) | 0.000 (4) |
C23 | 0.023 (7) | 0.012 (5) | 0.028 (6) | −0.007 (5) | 0.008 (5) | −0.001 (4) |
C24 | 0.025 (7) | 0.024 (5) | 0.016 (6) | 0.002 (5) | 0.004 (4) | 0.000 (4) |
C25 | 0.041 (8) | 0.027 (5) | 0.023 (6) | −0.007 (5) | 0.015 (5) | −0.007 (5) |
C26 | 0.044 (8) | 0.023 (5) | 0.025 (7) | −0.004 (5) | 0.014 (5) | −0.004 (5) |
C27 | 0.042 (8) | 0.015 (6) | 0.038 (7) | −0.004 (5) | 0.013 (5) | −0.009 (5) |
C28 | 0.036 (8) | 0.030 (6) | 0.031 (7) | −0.009 (5) | 0.012 (5) | −0.012 (5) |
C29 | 0.024 (7) | 0.029 (5) | 0.024 (6) | −0.009 (5) | 0.007 (5) | −0.008 (5) |
C30 | 0.029 (7) | 0.031 (5) | 0.026 (6) | −0.001 (5) | 0.015 (5) | −0.001 (5) |
C31 | 0.044 (8) | 0.030 (6) | 0.019 (6) | −0.003 (6) | 0.013 (5) | 0.004 (5) |
C32 | 0.049 (8) | 0.031 (7) | 0.021 (6) | −0.006 (6) | 0.017 (5) | −0.007 (5) |
C33 | 0.037 (8) | 0.042 (6) | 0.018 (6) | 0.002 (6) | 0.015 (5) | 0.001 (5) |
C34 | 0.028 (7) | 0.040 (6) | 0.023 (6) | −0.009 (6) | 0.011 (5) | −0.009 (5) |
C35 | 0.026 (7) | 0.032 (5) | 0.008 (5) | 0.001 (5) | −0.001 (4) | 0.002 (4) |
C36 | 0.030 (6) | 0.032 (6) | 0.022 (6) | −0.004 |