| Bis(μ-diethyl-phosphido-κP:P)bis-[bis(2,4,6-trimethyl-phen-yl)indium(III)]. | |
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PMID: 22219813 Owner: NLM Status: In-Data-Review |
Abstract/OtherAbstract:
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The title compound, [In(2)(C(9)H(11))(4)(C(4)H(10)P)(2)], contains a centrosymmetric In(2)P(2) core with short inter-molecular In-P bonds. This core has acute P-In-P and obtuse In-P-In bond angles compared with other [R(2)InPR'(2)](2) analogues, due to the presence of the bulky aromatic substituents on the In atom and the non-sterically demanding ethyl substituents on the P atom. |
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Authors:
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Glen G Briand; Andreas Decken; Dane A Knackstedt; Caleb D Martin |
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Publication Detail:
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Type: Journal Article Date: 2011-10-22 |
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Title: Acta crystallographica. Section E, Structure reports online Volume: 67 ISSN: 1600-5368 ISO Abbreviation: Acta Crystallogr Sect E Struct Rep Online Publication Date: 2011 Nov |
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Created Date: 2012-01-05 Completed Date: - Revised Date: - |
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Nlm Unique ID: 101089178 Medline TA: Acta Crystallogr Sect E Struct Rep Online Country: United States |
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Languages: eng Pagination: m1578 Citation Subset: - |
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From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine
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Journal Information Journal ID (nlm-ta): Acta Crystallogr Sect E Struct Rep Online Journal ID (publisher-id): Acta Cryst. E ISSN: 1600-5368 Publisher: International Union of Crystallography |
Article Information Download PDF  A full version of this article is available from Crystallography Journals Online.© Briand et al. 2011 open-access: Received Day: 23 Month: 9 Year: 2011 Accepted Day: 14 Month: 10 Year: 2011 collection publication date: Day: 01 Month: 11 Year: 2011 Electronic publication date: Day: 22 Month: 10 Year: 2011 pmc-release publication date: Day: 22 Month: 10 Year: 2011 Volume: 67 Issue: Pt 11 First Page: m1578 Last Page: m1578 ID: 3246993 PubMed Id: 22219813 Publisher Id: fj2456 DOI: 10.1107/S1600536811042668 Coden: ACSEBH Publisher Item Identifier: S1600536811042668 |
| Bis(μ-diethylphosphido-κ2P:P)bis[bis(2,4,6-trimethylphenyl)indium(III)] Alternate Title:[In2(C9H11)4(C4H10P)2] | |
| Glen G. Brianda* | |
| Andreas Deckenb | |
| Dane A. Knackstedta | |
| Caleb D. Martina | |
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aDepartment of Chemistry and Biochemistry, Mount Allison University, 63C York Street, Sackville, New Brunswick, Canada E4L 1G8 |
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bDepartment of Chemistry, University of New Brunswick, Fredericton, New Brunswick, Canada E3B 5A3 |
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| Correspondence: Correspondence e-mail: gbriand@mta.ca |
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Related literature
For related dimeric phosphanylindanes, see: Alcock et al. (1989 ▶); Wells et al. (1992 ▶); Aitchison et al. (1989 ▶); Beachley et al. (1987 ▶, 1993 ▶, 1995 ▶, 2001 ▶); Culp et al. (1997 ▶); Malik et al. (1996 ▶); Thomas et al. (2002 ▶); Wells et al. (1993 ▶); von Hanisch (2001 ▶). For related trimeric phosphanylindanes, see: Burns et al. (1994 ▶); Werner & Neumüller (1996 ▶); Banks et al. (1991 ▶).[Chemical Structure ID: scheme1]
Experimental
Crystal data
- [In2(C9H11)4(C4H10P)2]
- Mr = 884.53
- Monoclinic,
- a = 22.323 (4) Å
- b = 15.494 (4) Å
- c = 14.331 (3) Å
- β = 120.618 (4)°
- V = 4265.6 (17) Å3
- Z = 4
- Mo Kα radiation
- μ = 1.18 mm−1
- T = 198 K
- 0.23 × 0.20 × 0.01 mm
Data collection
- Bruker SMART1000/P4 diffractometer
- Absorption correction: multi-scan (SADABS; Sheldrick, 2008a ▶) Tmin = 0.777, Tmax = 0.988
- 14538 measured reflections
- 4771 independent reflections
- 3470 reflections with I > 2σ(I)
- Rint = 0.038
Refinement
- R[F2 > 2σ(F2)] = 0.031
- wR(F2) = 0.078
- S = 1.09
- 4771 reflections
- 225 parameters
- H-atom parameters constrained
- Δρmax = 0.65 e Å−3
- Δρmin = −0.34 e Å−3
Data collection: SMART (Bruker, 1999 ▶); cell refinement: SMART; data reduction: SAINT (Bruker, 2006 ▶); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008b ▶); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008b ▶); molecular graphics: DIAMOND (Brandenburg, 2011 ▶); software used to prepare material for publication: SHELXTL (Sheldrick, 2008b ▶).
Supplementary Material
Crystal structure: contains datablock(s) I, global. DOI: 10.1107/S1600536811042668/fj2456sup1.cif
Structure factors: contains datablock(s) I. DOI: 10.1107/S1600536811042668/fj2456Isup2.hkl
Additional supplementary materials: crystallographic information; 3D view; checkCIF report
Notes
fnu1Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: FJ2456).
This work was supported by the Natural Sciences and Engineering Research Council of Canada, the New Brunswick Innovation Foundation, the Canadian Foundation for Innovation and Mount Allison University.
supplementary crystallographic
information
Comment
Phosphanylindanes [R2InPR'2]n form dimeric or trimeric structures in the solid state via intermolecular In—P coordinate bonding interactions (Beachley et al., 2001; Werner & Neumuller 1996). Dimeric structures feature distorted tetrahedral geometries at indium and phosphorus, and planar four-membered In2P2 ring cores. In—P bond distances within the ring are similar and differ by less than 0.05 Å in all reported structures (Wells et al., 1993). The structure of I (Fig. 1) shows a dimer in the solid state, with a characteristic In2P2 core and distorted tetrahedral geometries at the four coordinate indium and phosphorus centres. The In—P bond distances are similar [In—P = 2.6300 (12) Å, In—Pi = 2.6364 (9) Å] and are in the range for previously reported dimeric phosphanylindanes [2.612 (1)–2.712 (1) Å] (Wells et al., 1993; Beachley et al., 1993). However, the ring P—In—Pi bond angle [81.56 (3)°] is at the lower limit of the range of reported values for [R2InPR'2]2 structures [81.80 (7)–87.53 (3)°] (Beachley et al., 1987; von Hanisch, 2001), and the In—P—Ini bond angle [98.44 (3)°] is at the upper limit of reported values [92.47 (3)–98.20 (7)°] (von Hanisch, 2001; Beachley et al., 1987). The significant distortion of the In2P2 ring is likely a result of the bulky mesityl groups on indium, which affect a compression of the P—In—Pi bond angles. Conversely, the non-bulky ethyl groups on phosphorus allows for expansion of the In—P—Ini bond angles.
Experimental
Preparation of [(2,4,6-Me3C6H2)2InPEt2]2 (I). Trismesityl indium (0.520 g, 1.10 mmol) was added to a solution of diethyl phosphine (0.100 g, 1.10 mmol) in toluene (7.5 ml). The reaction mixture was stirred at 45°C for 72 h, after which time a white precipitate had formed. The precipitate was removed by filtration, dried in vacuo, and washed with toluene (2 × 5 ml) and hexane (3 ml) (yield 0.110 g, 22%). Mp: 188°C. Crystals of I were obtained by dissolving the product in dichloromethane and allowing the solution to sit at 23°C for 12 h.
Refinement
H atoms were included in calculated positions and refined using a riding model.
Figures
Crystal data
Data collection
Refinement
Special details
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2)
Atomic displacement parameters (Å2)
Geometric parameters (Å, °)
Symmetry codes: (i) −x+1/2, −y+1/2, −z+1.
References
| Aitchison, K. A., Julius Backer-Dirks, J. D., Bradley, D. C., Faktor, M. M., Frigo, D. M., Hursthouse, M. B., Hussain, B. & Short, R. L. (1989). J. Organomet. Chem.366, 11–23. | |
| Alcock, N. W., Degnam, I. A., Wallbridge, M. G. H., Powell, H. R., McPartlin, M. & Sheldrick, G. M. (1989). J. Organomet. Chem.361, C33–C36. | |
| Banks, M. A., Beachley, O. T. Jr, Buttrey, L. A., Churchill, M. R. & Fettinger, J. C. (1991). Organometallics, 10, 1901–1906. | |
| Beachley, O. T. Jr, Chao, S.-H. L., Churchill, M. R. & Lake, C. H. (1993). Organometallics, 12, 3992–3997. | |
| Beachley, O. T. Jr, Chao, S.-H. L., Churchill, M. R. & Lake, C. H. (2001). Organometallics, 20, 4896–4902. | |
| Beachley, O. T. Jr, Kopasz, J. P., Zhang, H., Hunter, W. E. & Atwood, J. L. (1987). J. Organomet. Chem.325, 69–81. | |
| Beachley, O. T. Jr, Maloney, J. D., Banks, M. A. & Rogers, R. D. (1995). Organometallics, 14, 3448–3454. | |
| Brandenburg, K. (2011). DIAMOND. Crystal Impact GbR, Bonn, Germany. | |
| Bruker (1999). SMART Bruker AXS Inc., Madison, Wisconsin, USA. | |
| Bruker (2006). SAINT Bruker AXS inc., Madison, Wisconsin, USA. | |
| Burns, J. A., Dillingham, M. D. B., Hill, J. B., Gripper, K. D., Pennington, W. T. & Robinson, G. H. (1994). Organometallics, 13, 1514–1517. | |
| Culp, R. D., Cowley, A. H., Decken, A., Jones, R. A., Bond, M. R., Mokry, L. M. & Carrano, C. J. (1997). Inorg. Chem.36, 5165-5172. | |
| Hanisch, C. von (2001). Z. Anorg. Allg. Chem.627, 68–72. | |
| Malik, M. A., Haggata, S. W., Motevalli, M. & O’Brien, P. (1996). J. Organomet. Chem.524, 95–101. | |
| Sheldrick, G. M. (2008a). SADABS Bruker AXS Inc., Madison, Wisconsin, USA. | |
| Sheldrick, G. M. (2008b). Acta Cryst. A64, 112–122. | |
| Thomas, F., Schulz, S. & Nieger, M. (2002). Z. Anorg. Allg. Chem.628, 235–242. | |
| Wells, R. L., McPhail, A. T., Jones, L. J. & Self, M. F. (1993). J. Organomet. Chem.449, 85–94. | |
| Wells, R. L., McPhail, A. T. & Self, M. F. (1992). Organometallics, 11, 221–225. | |
| Werner, B. & Neumüller, B. (1996). Organometallics, 15, 4258–4263. |
Figures
[Figure ID: Fap1] |
Fig. 1.
X-ray crystal structure of (I), with displacement ellipsoids drawn at the 50% probability level. H atoms have been omitted for clarity. Symmetry transformations used to generate equivalent atoms: (i) -x + 1/2, -y + 1/2, -z + 1. Selected bond distances (Å) and angles (°): In—P 2.6300 (12), In—Pi 2.6364 (9), In—C1 2.190 (3), In—C10 2.215 (3), P—C19 1.866 (3), P—C21 1.856 (3), P—In—Pi 81.56 (3), In—P—Ini 98.44 (3), C1—In—C10 117.6 (1), C19—P—C21 104.4 (2). |
Tables
[TableWrap ID: d1e226]
| [In2(C9H11)4(C4H10P)2] | F(000) = 1824 |
| Mr = 884.53 | Dx = 1.377 Mg m−3 |
| Monoclinic, C2/c | Mo Kα radiation, λ = 0.71073 Å |
| Hall symbol: -C 2yc | Cell parameters from 6933 reflections |
| a = 22.323 (4) Å | θ = 2.7–28.1° |
| b = 15.494 (4) Å | µ = 1.18 mm−1 |
| c = 14.331 (3) Å | T = 198 K |
| β = 120.618 (4)° | Plate, colourless |
| V = 4265.6 (17) Å3 | 0.23 × 0.20 × 0.01 mm |
| Z = 4 |
[TableWrap ID: d1e364]
| Bruker SMART1000/P4 diffractometer | 4771 independent reflections |
| Radiation source: fine-focus sealed tube, K760 | 3470 reflections with I > 2σ(I) |
| graphite | Rint = 0.038 |
| φ and ω scans | θmax = 27.5°, θmin = 1.7° |
| Absorption correction: multi-scan (SADABS; Sheldrick, 2008a) | h = −28→27 |
| Tmin = 0.777, Tmax = 0.988 | k = −19→19 |
| 14538 measured reflections | l = −18→18 |
[TableWrap ID: d1e484]
| 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)] = 0.031 | Hydrogen site location: inferred from neighbouring sites |
| wR(F2) = 0.078 | H-atom parameters constrained |
| S = 1.09 | w = 1/[σ2(Fo2) + (0.0318P)2 + 1.4614P] where P = (Fo2 + 2Fc2)/3 |
| 4771 reflections | (Δ/σ)max = 0.001 |
| 225 parameters | Δρmax = 0.65 e Å−3 |
| 0 restraints | Δρmin = −0.34 e Å−3 |
[TableWrap ID: d1e641]
| Experimental. Crystal decay was monitored by repeating the initial 50 frames at the end of the data collection and analyzing duplicate reflectionsNMR data (p.p.m., CDCl3): 1H NMR, 0.88 (m, 6H, PCH2CH3), 1.83 (q, 3J(1H-1H) = 7 Hz, 4H, PCH2CH3), 2.24 (s, 6H, 2,4,6-Me3C6H2), 2.33 (s, 12H, 2,4,6-Me3C6H2), 6.78 (s, 4H, 2,4,6-Me3C6H2); 13C{1H}11.7 (PCH2CH3), 13.8 (PCH2CH3), 21.3 (s, 2,4,6-Me3C6H2), 27.7 (s, 2,4,6-Me3C6H2), 126.8 (s, 2,4,6-Me3C6H2), 136.6 (s, 2,4,6-Me3C6H2), 144.1 (s, 2,4,6-Me3C6H2); 31P NMR, δ -44.63 (s). FT—IR: 538m, 607vw, 673w, 708w, 752w, 800w, 845m, 976w, 1030w, 1042w, 1090w, 1149vw, 1244w, 1259w, 1288w, 1402w, 1547w, 1595vw, 1712vw. |
| Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes. |
| Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R-factors based on ALL data will be even larger. |
[TableWrap ID: d1e912]
| x | y | z | Uiso*/Ueq | ||
| In1 | 0.231901 (11) | 0.163644 (15) | 0.585903 (16) | 0.03479 (8) | |
| P1 | 0.21902 (4) | 0.33051 (6) | 0.54684 (6) | 0.03532 (19) | |
| C1 | 0.14507 (16) | 0.0724 (2) | 0.5087 (2) | 0.0355 (7) | |
| C2 | 0.07490 (17) | 0.0952 (2) | 0.4400 (2) | 0.0430 (8) | |
| C3 | 0.02405 (18) | 0.0319 (3) | 0.3942 (3) | 0.0504 (9) | |
| H3 | −0.0230 | 0.0488 | 0.3476 | 0.061* | |
| C4 | 0.03963 (19) | −0.0550 (3) | 0.4142 (3) | 0.0512 (10) | |
| C5 | 0.10908 (19) | −0.0781 (2) | 0.4811 (3) | 0.0466 (9) | |
| H5 | 0.1210 | −0.1375 | 0.4954 | 0.056* | |
| C6 | 0.16177 (17) | −0.0161 (2) | 0.5276 (2) | 0.0381 (8) | |
| C7 | 0.0530 (2) | 0.1886 (3) | 0.4137 (3) | 0.0607 (11) | |
| H7A | 0.0020 | 0.1922 | 0.3735 | 0.091* | |
| H7B | 0.0710 | 0.2124 | 0.3695 | 0.091* | |
| H7C | 0.0716 | 0.2216 | 0.4812 | 0.091* | |
| C8 | −0.0172 (2) | −0.1223 (3) | 0.3645 (4) | 0.0719 (13) | |
| H8A | −0.0539 | −0.1079 | 0.3803 | 0.108* | |
| H8B | 0.0023 | −0.1790 | 0.3951 | 0.108* | |
| H8C | −0.0369 | −0.1236 | 0.2858 | 0.108* | |
| C9 | 0.23652 (17) | −0.0451 (2) | 0.5954 (3) | 0.0464 (8) | |
| H9A | 0.2378 | −0.1068 | 0.6114 | 0.070* | |
| H9B | 0.2595 | −0.0124 | 0.6634 | 0.070* | |
| H9C | 0.2607 | −0.0350 | 0.5553 | 0.070* | |
| C10 | 0.30035 (17) | 0.1564 (2) | 0.7643 (2) | 0.0394 (8) | |
| C11 | 0.37154 (17) | 0.1357 (2) | 0.8185 (2) | 0.0427 (8) | |
| C12 | 0.41094 (19) | 0.1333 (2) | 0.9321 (3) | 0.0512 (9) | |
| H12 | 0.4590 | 0.1193 | 0.9670 | 0.061* | |
| C13 | 0.3812 (2) | 0.1508 (2) | 0.9945 (3) | 0.0541 (10) | |
| C14 | 0.3113 (2) | 0.1726 (2) | 0.9417 (3) | 0.0520 (10) | |
| H14 | 0.2903 | 0.1858 | 0.9834 | 0.062* | |
| C15 | 0.27101 (18) | 0.1755 (2) | 0.8287 (3) | 0.0437 (8) | |
| C16 | 0.40779 (19) | 0.1146 (3) | 0.7567 (3) | 0.0576 (10) | |
| H16A | 0.3855 | 0.0644 | 0.7102 | 0.086* | |
| H16B | 0.4569 | 0.1016 | 0.8080 | 0.086* | |
| H16C | 0.4046 | 0.1642 | 0.7119 | 0.086* | |
| C17 | 0.4242 (2) | 0.1459 (3) | 1.1178 (3) | 0.0770 (14) | |
| H17A | 0.4729 | 0.1341 | 1.1407 | 0.115* | |
| H17B | 0.4062 | 0.0994 | 1.1433 | 0.115* | |
| H17C | 0.4210 | 0.2009 | 1.1488 | 0.115* | |
| C18 | 0.19456 (18) | 0.1971 (3) | 0.7786 (3) | 0.0541 (10) | |
| H18A | 0.1883 | 0.2598 | 0.7698 | 0.081* | |
| H18B | 0.1779 | 0.1764 | 0.8260 | 0.081* | |
| H18C | 0.1680 | 0.1692 | 0.7076 | 0.081* | |
| C19 | 0.29184 (17) | 0.3701 (2) | 0.6794 (2) | 0.0414 (8) | |
| H19A | 0.2829 | 0.3512 | 0.7371 | 0.050* | |
| H19B | 0.3352 | 0.3416 | 0.6930 | 0.050* | |
| C20 | 0.30422 (19) | 0.4667 (2) | 0.6901 (3) | 0.0496 (9) | |
| H20A | 0.3211 | 0.4852 | 0.6421 | 0.074* | |
| H20B | 0.3390 | 0.4808 | 0.7653 | 0.074* | |
| H20C | 0.2605 | 0.4965 | 0.6698 | 0.074* | |
| C21 | 0.14350 (17) | 0.3982 (2) | 0.5211 (3) | 0.0441 (8) | |
| H21A | 0.1544 | 0.4590 | 0.5144 | 0.053* | |
| H21B | 0.1031 | 0.3809 | 0.4505 | 0.053* | |
| C22 | 0.12205 (18) | 0.3937 (3) | 0.6068 (3) | 0.0527 (9) | |
| H22A | 0.1039 | 0.3360 | 0.6063 | 0.079* | |
| H22B | 0.0859 | 0.4369 | 0.5905 | 0.079* | |
| H22C | 0.1626 | 0.4053 | 0.6785 | 0.079* |
[TableWrap ID: d1e1657]
| U11 | U22 | U33 | U12 | U13 | U23 | |
| In1 | 0.02880 (13) | 0.04999 (15) | 0.01987 (11) | −0.01078 (11) | 0.00826 (9) | 0.00045 (10) |
| P1 | 0.0310 (4) | 0.0489 (5) | 0.0237 (4) | −0.0081 (4) | 0.0122 (3) | −0.0014 (4) |
| C1 | 0.0328 (17) | 0.053 (2) | 0.0194 (14) | −0.0126 (15) | 0.0121 (13) | −0.0020 (14) |
| C2 | 0.0355 (19) | 0.059 (2) | 0.0300 (17) | −0.0130 (17) | 0.0137 (15) | −0.0048 (16) |
| C3 | 0.0330 (19) | 0.070 (3) | 0.043 (2) | −0.0120 (18) | 0.0159 (16) | −0.0112 (18) |
| C4 | 0.042 (2) | 0.071 (3) | 0.046 (2) | −0.026 (2) | 0.0267 (18) | −0.0234 (19) |
| C5 | 0.057 (2) | 0.050 (2) | 0.045 (2) | −0.0126 (18) | 0.0349 (19) | −0.0124 (16) |
| C6 | 0.0377 (18) | 0.054 (2) | 0.0261 (15) | −0.0101 (16) | 0.0188 (14) | −0.0049 (14) |
| C7 | 0.038 (2) | 0.068 (3) | 0.052 (2) | −0.0092 (19) | 0.0052 (18) | 0.0079 (19) |
| C8 | 0.061 (3) | 0.085 (3) | 0.077 (3) | −0.038 (2) | 0.040 (2) | −0.035 (3) |
| C9 | 0.045 (2) | 0.053 (2) | 0.0365 (19) | −0.0034 (18) | 0.0176 (17) | 0.0005 (16) |
| C10 | 0.0374 (18) | 0.050 (2) | 0.0220 (15) | −0.0155 (16) | 0.0089 (13) | 0.0015 (14) |
| C11 | 0.0372 (19) | 0.057 (2) | 0.0255 (16) | −0.0129 (16) | 0.0098 (14) | 0.0013 (14) |
| C12 | 0.038 (2) | 0.068 (2) | 0.0303 (18) | −0.0126 (18) | 0.0045 (15) | 0.0032 (16) |
| C13 | 0.056 (2) | 0.069 (3) | 0.0236 (17) | −0.021 (2) | 0.0109 (16) | 0.0005 (16) |
| C14 | 0.053 (2) | 0.072 (3) | 0.0273 (17) | −0.018 (2) | 0.0175 (16) | −0.0053 (17) |
| C15 | 0.0394 (19) | 0.058 (2) | 0.0277 (16) | −0.0146 (17) | 0.0128 (14) | 0.0006 (15) |
| C16 | 0.040 (2) | 0.091 (3) | 0.0348 (19) | −0.004 (2) | 0.0141 (17) | 0.002 (2) |
| C17 | 0.072 (3) | 0.112 (4) | 0.0230 (18) | −0.021 (3) | 0.0070 (18) | 0.002 (2) |
| C18 | 0.044 (2) | 0.080 (3) | 0.039 (2) | −0.007 (2) | 0.0216 (18) | 0.0019 (18) |
| C19 | 0.0381 (19) | 0.058 (2) | 0.0238 (16) | −0.0072 (16) | 0.0126 (14) | −0.0021 (14) |
| C20 | 0.055 (2) | 0.060 (2) | 0.0350 (19) | −0.0194 (19) | 0.0234 (17) | −0.0112 (16) |
| C21 | 0.0364 (19) | 0.057 (2) | 0.0365 (18) | −0.0003 (17) | 0.0165 (15) | 0.0003 (16) |
| C22 | 0.041 (2) | 0.078 (3) | 0.0373 (19) | −0.004 (2) | 0.0193 (17) | −0.0078 (18) |
[TableWrap ID: d1e2136]
| In1—C1 | 2.190 (3) | C11—C16 | 1.509 (5) |
| In1—C10 | 2.215 (3) | C12—C13 | 1.385 (5) |
| In1—P1 | 2.6300 (12) | C12—H12 | 0.9500 |
| In1—P1i | 2.6364 (9) | C13—C14 | 1.386 (5) |
| P1—C21 | 1.856 (3) | C13—C17 | 1.524 (5) |
| P1—C19 | 1.866 (3) | C14—C15 | 1.397 (4) |
| P1—In1i | 2.6364 (9) | C14—H14 | 0.9500 |
| C1—C2 | 1.406 (4) | C15—C18 | 1.514 (5) |
| C1—C6 | 1.409 (5) | C16—H16A | 0.9800 |
| C2—C3 | 1.386 (5) | C16—H16B | 0.9800 |
| C2—C7 | 1.512 (5) | C16—H16C | 0.9800 |
| C3—C4 | 1.384 (5) | C17—H17A | 0.9800 |
| C3—H3 | 0.9500 | C17—H17B | 0.9800 |
| C4—C5 | 1.392 (5) | C17—H17C | 0.9800 |
| C4—C8 | 1.511 (5) | C18—H18A | 0.9800 |
| C5—C6 | 1.398 (4) | C18—H18B | 0.9800 |
| C5—H5 | 0.9500 | C18—H18C | 0.9800 |
| C6—C9 | 1.510 (4) | C19—C20 | 1.515 (5) |
| C7—H7A | 0.9800 | C19—H19A | 0.9900 |
| C7—H7B | 0.9800 | C19—H19B | 0.9900 |
| C7—H7C | 0.9800 | C20—H20A | 0.9800 |
| C8—H8A | 0.9800 | C20—H20B | 0.9800 |
| C8—H8B | 0.9800 | C20—H20C | 0.9800 |
| C8—H8C | 0.9800 | C21—C22 | 1.530 (4) |
| C9—H9A | 0.9800 | C21—H21A | 0.9900 |
| C9—H9B | 0.9800 | C21—H21B | 0.9900 |
| C9—H9C | 0.9800 | C22—H22A | 0.9800 |
| C10—C11 | 1.405 (5) | C22—H22B | 0.9800 |
| C10—C15 | 1.408 (5) | C22—H22C | 0.9800 |
| C11—C12 | 1.402 (4) | ||
| C1—In1—C10 | 117.60 (11) | C13—C12—C11 | 121.4 (3) |
| C1—In1—P1 | 123.68 (9) | C13—C12—H12 | 119.3 |
| C10—In1—P1 | 103.40 (9) | C11—C12—H12 | 119.3 |
| C1—In1—P1i | 104.11 (7) | C12—C13—C14 | 118.2 (3) |
| C10—In1—P1i | 122.61 (9) | C12—C13—C17 | 120.9 (4) |
| P1—In1—P1i | 81.56 (3) | C14—C13—C17 | 120.9 (4) |
| C21—P1—C19 | 104.40 (16) | C13—C14—C15 | 121.4 (3) |
| C21—P1—In1 | 125.97 (11) | C13—C14—H14 | 119.3 |
| C19—P1—In1 | 99.36 (11) | C15—C14—H14 | 119.3 |
| C21—P1—In1i | 120.44 (11) | C14—C15—C10 | 120.9 (3) |
| C19—P1—In1i | 104.85 (10) | C14—C15—C18 | 117.5 (3) |
| In1—P1—In1i | 98.44 (3) | C10—C15—C18 | 121.6 (3) |
| C2—C1—C6 | 118.1 (3) | C11—C16—H16A | 109.5 |
| C2—C1—In1 | 125.1 (2) | C11—C16—H16B | 109.5 |
| C6—C1—In1 | 116.8 (2) | H16A—C16—H16B | 109.5 |
| C3—C2—C1 | 120.3 (3) | C11—C16—H16C | 109.5 |
| C3—C2—C7 | 118.4 (3) | H16A—C16—H16C | 109.5 |
| C1—C2—C7 | 121.3 (3) | H16B—C16—H16C | 109.5 |
| C4—C3—C2 | 122.1 (3) | C13—C17—H17A | 109.5 |
| C4—C3—H3 | 119.0 | C13—C17—H17B | 109.5 |
| C2—C3—H3 | 119.0 | H17A—C17—H17B | 109.5 |
| C3—C4—C5 | 117.9 (3) | C13—C17—H17C | 109.5 |
| C3—C4—C8 | 120.8 (4) | H17A—C17—H17C | 109.5 |
| C5—C4—C8 | 121.3 (4) | H17B—C17—H17C | 109.5 |
| C4—C5—C6 | 121.5 (3) | C15—C18—H18A | 109.5 |
| C4—C5—H5 | 119.3 | C15—C18—H18B | 109.5 |
| C6—C5—H5 | 119.3 | H18A—C18—H18B | 109.5 |
| C5—C6—C1 | 120.1 (3) | C15—C18—H18C | 109.5 |
| C5—C6—C9 | 119.1 (3) | H18A—C18—H18C | 109.5 |
| C1—C6—C9 | 120.8 (3) | H18B—C18—H18C | 109.5 |
| C2—C7—H7A | 109.5 | C20—C19—P1 | 116.6 (2) |
| C2—C7—H7B | 109.5 | C20—C19—H19A | 108.1 |
| H7A—C7—H7B | 109.5 | P1—C19—H19A | 108.1 |
| C2—C7—H7C | 109.5 | C20—C19—H19B | 108.1 |
| H7A—C7—H7C | 109.5 | P1—C19—H19B | 108.1 |
| H7B—C7—H7C | 109.5 | H19A—C19—H19B | 107.3 |
| C4—C8—H8A | 109.5 | C19—C20—H20A | 109.5 |
| C4—C8—H8B | 109.5 | C19—C20—H20B | 109.5 |
| H8A—C8—H8B | 109.5 | H20A—C20—H20B | 109.5 |
| C4—C8—H8C | 109.5 | C19—C20—H20C | 109.5 |
| H8A—C8—H8C | 109.5 | H20A—C20—H20C | 109.5 |
| H8B—C8—H8C | 109.5 | H20B—C20—H20C | 109.5 |
| C6—C9—H9A | 109.5 | C22—C21—P1 | 116.1 (2) |
| C6—C9—H9B | 109.5 | C22—C21—H21A | 108.3 |
| H9A—C9—H9B | 109.5 | P1—C21—H21A | 108.3 |
| C6—C9—H9C | 109.5 | C22—C21—H21B | 108.3 |
| H9A—C9—H9C | 109.5 | P1—C21—H21B | 108.3 |
| H9B—C9—H9C | 109.5 | H21A—C21—H21B | 107.4 |
| C11—C10—C15 | 117.3 (3) | C21—C22—H22A | 109.5 |
| C11—C10—In1 | 124.8 (2) | C21—C22—H22B | 109.5 |
| C15—C10—In1 | 117.9 (2) | H22A—C22—H22B | 109.5 |
| C12—C11—C10 | 120.8 (3) | C21—C22—H22C | 109.5 |
| C12—C11—C16 | 118.0 (3) | H22A—C22—H22C | 109.5 |
| C10—C11—C16 | 121.2 (3) | H22B—C22—H22C | 109.5 |
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