Acta Cryst. (2010). E66, m431 [ doi:10.1107/S1600536810010202 ]
![[mu]](/logos/entities/mu_rmgif.gif)
3-iodido-di-2-iodido-diiodidodipyridinetetracopper(I)The title compound, (C12H28N)2[Cu3.194I6(C5H5N)2] was prepared from reaction of copper powder, copper(I) oxide, hydroiodic acid, tetrapropylammonium iodide and pyridine under hydrothermal conditions. In the centrosymmetric Cu4I62- anion, one Cu site is in a trigonal-planar coordination while the second Cu site, which is only partially occupied [site occupancy of 0.5968 (16)], is surroundedby three iodine atoms and one pyridine molecule in a distorted tetrahedral coordination.
Copper powder (2.854 mmol), copper(I)oxide (2.827 mmol), hydroiodic acid (7.6 mmol) tetra n-propylammonium iodide (3.101 mmol) and pyridine (12.958 mmol) were put into an autoclave and heated at 165 °C for 19 h. It resulted in yellow crystals that luminesce vividly under UV light.
The structures were solved by charge-flipping, giving the I, Cu, P and a major part of the C positions. Subsequently the remaining C positions were found using difference Fourier analysis. All non-hydrogen positions were refined using full matrix least squares. The hydrogen atoms were located by geometrical methods and were allowed to ride, with C–H = 1.00 Å and Ueq = 1.2Uiso(C).
Data collection: CrysAlis CCD (Oxford Diffraction, 2008); cell refinement: CrysAlis RED (Oxford Diffraction, 2008); data reduction: CrysAlis RED (Oxford Diffraction, 2008); program(s) used to solve structure: SUPERFLIP (Oszlányi & Sütő, 2004); program(s) used to refine structure: JANA2000 (Petricek et al., 2000); molecular graphics: DIAMOND (Brandenburg, 1999); software used to prepare material for publication: JANA2000 (Petricek et al., 2000).
![[Figure 1]](./jh2137fig1thm.gif)
| Fig. 1. Molecular structure with atom labelling scheme for the I—Cu-Pyridine anion and the tetrapropeylammonium cation in (I). Non H atoms are shown as 50% probability displacement ellipsoids. |
| (C12H28N)2[Cu3.194I6(C5H5N)2] | Z = 1 |
| Mr = 1495.3 | F(000) = 708.8 |
| Triclinic, P1 | Dx = 2.071 Mg m−3 |
| Hall symbol: -P 1 | Mo Kα radiation, λ = 0.71069 Å |
| a = 8.8974 (2) Å | Cell parameters from 27591 reflections |
| b = 11.8076 (3) Å | θ = 4.3–32.2° |
| c = 12.2176 (2) Å | µ = 5.29 mm−1 |
| α = 73.2442 (18)° | T = 100 K |
| β = 78.5398 (17)° | Rodd, yellow |
| γ = 81.4137 (18)° | 0.47 × 0.17 × 0.13 mm |
| V = 1198.74 (5) Å3 |
| Oxford Diffraction Xcalibur3 diffractometer with a Sapphire-3 CCD detector | 7574 independent reflections |
| Radiation source: Enhance (Mo) X-ray source | 6526 reflections with I > 3σ(I) |
| graphite | Rint = 0.020 |
| Detector resolution: 16.5467 pixels mm-1 | θmax = 32.2°, θmin = 4.3° |
| ω scans | h = −13→13 |
| Absorption correction: gaussian (CrysAlis RED; Oxford Diffraction, 2008) | k = −17→17 |
| Tmin = 0.209, Tmax = 0.623 | l = −18→18 |
| 38326 measured reflections |
| Refinement on F2 | Weighting scheme based on measured s.u.'s w = 1/[σ2(I) + 0.0025I2] |
| R[F2 > 2σ(F2)] = 0.023 | (Δ/σ)max = 0.048 |
| wR(F2) = 0.068 | Δρmax = 1.05 e Å−3 |
| S = 1.02 | Δρmin = −0.53 e Å−3 |
| 7574 reflections | Extinction correction: B-C type 1 Gaussian isotropic (Becker & Coppens, 1974) |
| 219 parameters | Extinction coefficient: 2863 |
| H-atom parameters constrained |
| (C12H28N)2[Cu3.194I6(C5H5N)2] | γ = 81.4137 (18)° |
| Mr = 1495.3 | V = 1198.74 (5) Å3 |
| Triclinic, P1 | Z = 1 |
| a = 8.8974 (2) Å | Mo Kα radiation |
| b = 11.8076 (3) Å | µ = 5.29 mm−1 |
| c = 12.2176 (2) Å | T = 100 K |
| α = 73.2442 (18)° | 0.47 × 0.17 × 0.13 mm |
| β = 78.5398 (17)° |
| Oxford Diffraction Xcalibur3 diffractometer with a Sapphire-3 CCD detector | 7574 independent reflections |
| Absorption correction: gaussian (CrysAlis RED; Oxford Diffraction, 2008) | 6526 reflections with I > 3σ(I) |
| Tmin = 0.209, Tmax = 0.623 | Rint = 0.020 |
| 38326 measured reflections | θmax = 32.2° |
| R[F2 > 2σ(F2)] = 0.023 | H-atom parameters constrained |
| wR(F2) = 0.068 | Δρmax = 1.05 e Å−3 |
| S = 1.02 | Δρmin = −0.53 e Å−3 |
| 7574 reflections | Absolute structure: ? |
| 219 parameters | Flack parameter: ? |
| ? restraints | Rogers parameter: ? |
| x | y | z | Uiso*/Ueq | Occ. (<1) | |
| I1 | 0.975221 (18) | 0.302248 (12) | 0.020355 (12) | 0.01742 (5) | |
| I2 | 0.969321 (19) | 0.432391 (12) | 0.321865 (12) | 0.01872 (5) | |
| I3 | 1.283574 (19) | 0.118445 (12) | 0.272365 (13) | 0.01893 (5) | |
| Cu1 | 1.07925 (4) | 0.28339 (3) | 0.20757 (2) | 0.01739 (9) | |
| Cu2 | 0.91317 (6) | 0.49932 (4) | 0.10844 (4) | 0.01871 (17) | 0.5968 (16) |
| N1a | 0.8219 (2) | 0.88100 (15) | 0.30754 (15) | 0.0131 (5) | |
| C11 | 0.7234 (3) | 0.96480 (18) | 0.37333 (18) | 0.0144 (6) | |
| C12 | 0.7803 (3) | 1.0861 (2) | 0.3507 (2) | 0.0222 (8) | |
| C13 | 0.6638 (3) | 1.1587 (2) | 0.42004 (19) | 0.0194 (7) | |
| C21 | 0.7404 (3) | 0.76914 (19) | 0.33556 (19) | 0.0154 (6) | |
| C22 | 0.7369 (3) | 0.69023 (19) | 0.45874 (19) | 0.0171 (7) | |
| C23 | 0.6214 (3) | 0.5995 (2) | 0.4812 (2) | 0.0210 (7) | |
| C31 | 0.9801 (3) | 0.85294 (18) | 0.34363 (18) | 0.0149 (6) | |
| C32 | 1.0882 (3) | 0.7620 (2) | 0.29315 (19) | 0.0174 (7) | |
| C33 | 1.2416 (3) | 0.7437 (2) | 0.3369 (2) | 0.0212 (8) | |
| C41 | 0.8411 (3) | 0.93675 (19) | 0.17762 (17) | 0.0155 (6) | |
| C42 | 0.6926 (3) | 0.9801 (3) | 0.1284 (2) | 0.0278 (9) | |
| C43 | 0.7306 (3) | 1.0288 (2) | −0.0044 (2) | 0.0243 (8) | |
| N2p | 0.6819 (3) | 0.53437 (19) | 0.11898 (18) | 0.0230 (7) | |
| C1p | 0.6020 (4) | 0.4452 (2) | 0.1892 (2) | 0.0280 (9) | |
| C2p | 0.4469 (4) | 0.4472 (2) | 0.1989 (2) | 0.0281 (9) | |
| C3p | 0.3675 (3) | 0.5463 (3) | 0.1331 (2) | 0.0286 (9) | |
| C4p | 0.4470 (3) | 0.6379 (2) | 0.0616 (2) | 0.0255 (8) | |
| C5p | 0.6058 (3) | 0.6306 (2) | 0.0556 (2) | 0.0230 (8) | |
| H111 | 0.709622 | 0.924955 | 0.458341 | 0.0172* | |
| H112 | 0.615337 | 0.975346 | 0.357609 | 0.0172* | |
| H121 | 0.788888 | 1.127677 | 0.266172 | 0.0267* | |
| H122 | 0.882603 | 1.075863 | 0.37637 | 0.0267* | |
| H131 | 0.700703 | 1.238077 | 0.407604 | 0.0233* | |
| H132 | 0.561853 | 1.169742 | 0.393671 | 0.0233* | |
| H133 | 0.652506 | 1.115708 | 0.504295 | 0.0233* | |
| H211 | 0.632751 | 0.791309 | 0.318782 | 0.0184* | |
| H212 | 0.788247 | 0.721678 | 0.279421 | 0.0184* | |
| H221 | 0.704259 | 0.740092 | 0.514669 | 0.0206* | |
| H222 | 0.841604 | 0.647834 | 0.467763 | 0.0206* | |
| H231 | 0.630117 | 0.539099 | 0.556794 | 0.0252* | |
| H232 | 0.514642 | 0.640855 | 0.484102 | 0.0252* | |
| H233 | 0.643691 | 0.559055 | 0.417381 | 0.0252* | |
| H311 | 1.030484 | 0.928078 | 0.324356 | 0.0178* | |
| H312 | 0.968261 | 0.826734 | 0.430099 | 0.0178* | |
| H321 | 1.106057 | 0.790999 | 0.206662 | 0.0209* | |
| H322 | 1.041211 | 0.684915 | 0.317545 | 0.0209* | |
| H331 | 1.307175 | 0.675529 | 0.313024 | 0.0255* | |
| H332 | 1.295805 | 0.817379 | 0.303006 | 0.0255* | |
| H333 | 1.222332 | 0.726026 | 0.423343 | 0.0255* | |
| H411 | 0.904564 | 0.879347 | 0.136488 | 0.0186* | |
| H412 | 0.907379 | 1.003709 | 0.156362 | 0.0186* | |
| H421 | 0.627616 | 0.912646 | 0.147852 | 0.0334* | |
| H422 | 0.635112 | 1.044646 | 0.162693 | 0.0334* | |
| H431 | 0.635019 | 1.06992 | −0.035239 | 0.0292* | |
| H432 | 0.809874 | 1.086453 | −0.024139 | 0.0292* | |
| H433 | 0.771582 | 0.96156 | −0.039839 | 0.0292* | |
| H1p | 0.659276 | 0.374425 | 0.236251 | 0.0336* | |
| H2p | 0.391005 | 0.379349 | 0.251916 | 0.0337* | |
| H3p | 0.253328 | 0.550155 | 0.13809 | 0.0343* | |
| H4p | 0.391506 | 0.709479 | 0.014187 | 0.0306* | |
| H5p | 0.664306 | 0.697485 | 0.003719 | 0.0276* |
| U11 | U22 | U33 | U12 | U13 | U23 | |
| I1 | 0.01901 (9) | 0.01857 (7) | 0.01591 (7) | −0.00176 (5) | −0.00510 (6) | −0.00505 (5) |
| I2 | 0.02250 (10) | 0.01667 (7) | 0.01748 (7) | 0.00238 (5) | −0.00558 (6) | −0.00593 (5) |
| I3 | 0.02042 (9) | 0.01691 (7) | 0.02043 (7) | 0.00264 (5) | −0.00814 (6) | −0.00554 (5) |
| Cu1 | 0.01693 (16) | 0.01716 (12) | 0.01845 (13) | 0.00008 (10) | −0.00438 (11) | −0.00525 (10) |
| Cu2 | 0.0160 (3) | 0.0189 (2) | 0.0195 (2) | −0.00081 (17) | −0.00471 (19) | −0.00163 (17) |
| N1a | 0.0134 (10) | 0.0132 (7) | 0.0128 (7) | −0.0025 (6) | −0.0018 (7) | −0.0032 (6) |
| C11 | 0.0146 (11) | 0.0147 (8) | 0.0134 (8) | −0.0022 (7) | 0.0012 (7) | −0.0050 (7) |
| C12 | 0.0211 (14) | 0.0141 (9) | 0.0298 (12) | −0.0046 (8) | 0.0039 (10) | −0.0074 (8) |
| C13 | 0.0239 (14) | 0.0161 (9) | 0.0188 (10) | −0.0013 (8) | −0.0012 (9) | −0.0073 (8) |
| C21 | 0.0153 (12) | 0.0148 (9) | 0.0177 (9) | −0.0054 (8) | −0.0026 (8) | −0.0051 (7) |
| C22 | 0.0209 (13) | 0.0135 (9) | 0.0175 (9) | −0.0043 (8) | −0.0041 (8) | −0.0029 (7) |
| C23 | 0.0192 (13) | 0.0158 (9) | 0.0261 (11) | −0.0068 (8) | 0.0024 (9) | −0.0042 (8) |
| C31 | 0.0155 (12) | 0.0140 (8) | 0.0172 (9) | −0.0009 (7) | −0.0053 (8) | −0.0059 (7) |
| C32 | 0.0170 (12) | 0.0184 (9) | 0.0186 (9) | −0.0001 (8) | −0.0039 (8) | −0.0077 (8) |
| C33 | 0.0175 (13) | 0.0243 (11) | 0.0256 (11) | 0.0025 (9) | −0.0080 (9) | −0.0116 (9) |
| C41 | 0.0157 (12) | 0.0179 (9) | 0.0112 (8) | −0.0010 (8) | −0.0006 (8) | −0.0027 (7) |
| C42 | 0.0184 (14) | 0.0397 (14) | 0.0193 (11) | 0.0019 (11) | −0.0043 (10) | −0.0001 (10) |
| C43 | 0.0270 (15) | 0.0276 (12) | 0.0154 (10) | −0.0001 (10) | −0.0048 (9) | −0.0014 (8) |
| N2p | 0.0187 (12) | 0.0265 (10) | 0.0237 (10) | 0.0039 (8) | −0.0079 (8) | −0.0065 (8) |
| C1p | 0.0368 (17) | 0.0232 (11) | 0.0230 (11) | 0.0038 (10) | −0.0124 (11) | −0.0030 (9) |
| C2p | 0.0383 (17) | 0.0261 (12) | 0.0217 (11) | −0.0126 (11) | −0.0096 (11) | −0.0013 (9) |
| C3p | 0.0220 (15) | 0.0369 (14) | 0.0267 (12) | −0.0053 (11) | −0.0081 (11) | −0.0042 (10) |
| C4p | 0.0203 (14) | 0.0252 (11) | 0.0268 (12) | 0.0051 (9) | −0.0068 (10) | −0.0022 (9) |
| C5p | 0.0184 (13) | 0.0252 (11) | 0.0238 (11) | 0.0023 (9) | −0.0056 (10) | −0.0047 (9) |
| I1—Cu1 | 2.5737 (4) | C31—C32 | 1.515 (3) |
| I1—Cu2 | 2.7752 (6) | C31—H311 | 1.000 |
| I2—Cu1 | 2.5223 (3) | C31—H312 | 1.000 |
| I2—Cu2 | 2.6239 (5) | C32—C33 | 1.526 (4) |
| I3—Cu1 | 2.5200 (3) | C32—H321 | 1.000 |
| Cu1—Cu2 | 2.8208 (5) | C32—H322 | 1.000 |
| Cu2—N2p | 2.023 (2) | C33—H331 | 1.000 |
| N1a—C11 | 1.521 (3) | C33—H332 | 1.000 |
| N1a—C21 | 1.521 (3) | C33—H333 | 1.000 |
| N1a—C31 | 1.520 (3) | C41—C42 | 1.518 (4) |
| N1a—C41 | 1.518 (3) | C41—H411 | 1.000 |
| C11—C12 | 1.522 (3) | C41—H412 | 1.000 |
| C11—H111 | 1.000 | C42—C43 | 1.542 (3) |
| C11—H112 | 1.000 | C42—H421 | 1.000 |
| C12—C13 | 1.527 (4) | C42—H422 | 1.000 |
| C12—H121 | 1.000 | C43—H431 | 1.000 |
| C12—H122 | 1.000 | C43—H432 | 1.000 |
| C13—H131 | 1.000 | C43—H433 | 1.000 |
| C13—H132 | 1.000 | N2p—C1p | 1.345 (3) |
| C13—H133 | 1.000 | N2p—C5p | 1.349 (3) |
| C21—C22 | 1.522 (3) | C1p—C2p | 1.359 (5) |
| C21—H211 | 1.000 | C1p—H1p | 1.000 |
| C21—H212 | 1.000 | C2p—C3p | 1.398 (4) |
| C22—C23 | 1.525 (4) | C2p—H2p | 1.000 |
| C22—H221 | 1.000 | C3p—C4p | 1.368 (4) |
| C22—H222 | 1.000 | C3p—H3p | 1.000 |
| C23—H231 | 1.000 | C4p—C5p | 1.391 (4) |
| C23—H232 | 1.000 | C4p—H4p | 1.000 |
| C23—H233 | 1.000 | C5p—H5p | 1.000 |
| Cu1—I1—Cu2 | 63.521 (13) | C22—C23—H233 | 109.5 |
| Cu1—I2—Cu2 | 66.443 (13) | H231—C23—H232 | 109.5 |
| I1—Cu1—I2 | 118.078 (12) | H231—C23—H233 | 109.5 |
| I1—Cu1—I3 | 119.911 (13) | H232—C23—H233 | 109.5 |
| I1—Cu1—Cu2 | 61.722 (14) | N1a—C31—C32 | 115.7 (2) |
| I2—Cu1—I3 | 122.009 (14) | N1a—C31—H311 | 109.47 |
| I2—Cu1—Cu2 | 58.506 (13) | N1a—C31—H312 | 109.47 |
| I3—Cu1—Cu2 | 165.993 (17) | C32—C31—H311 | 109.47 |
| I1—Cu2—I2 | 108.039 (16) | C32—C31—H312 | 109.47 |
| I1—Cu2—Cu1 | 54.757 (12) | H311—C31—H312 | 102.4 |
| I1—Cu2—N2p | 102.85 (8) | C31—C32—C33 | 109.6 (2) |
| I1i—Cu2—I1 | 117.966 (18) | C31—C32—H321 | 109.47 |
| I1i—Cu2—I2 | 115.09 (2) | C31—C32—H322 | 109.5 |
| I1i—Cu2—Cu1 | 127.61 (2) | C33—C32—H321 | 109.5 |
| I1i—Cu2—Cu2i | 61.601 (15) | C33—C32—H322 | 109.47 |
| I1i—Cu2—N2p | 104.91 (6) | H321—C32—H322 | 109.4 |
| I1i—Cu2—C1p | 130.33 (5) | C32—C33—H331 | 109.5 |
| I1i—Cu2—H1p | 149.99 (2) | C32—C33—H332 | 109.5 |
| I2—Cu2—Cu1 | 55.051 (12) | C32—C33—H333 | 109.5 |
| I2—Cu2—Cu2i | 135.09 (2) | H331—C33—H332 | 109.5 |
| I2—Cu2—N2p | 106.60 (6) | H331—C33—H333 | 109.5 |
| Cu1—Cu2—N2p | 127.48 (6) | H332—C33—H333 | 109.5 |
| C11—N1a—C21 | 107.99 (16) | N1a—C41—C42 | 115.60 (18) |
| C11—N1a—C31 | 109.17 (19) | N1a—C41—H411 | 109.47 |
| C11—N1a—C41 | 111.12 (15) | N1a—C41—H412 | 109.5 |
| C21—N1a—C31 | 111.36 (15) | C42—C41—H411 | 109.5 |
| C21—N1a—C41 | 108.49 (19) | C42—C41—H412 | 109.47 |
| C31—N1a—C41 | 108.72 (16) | H411—C41—H412 | 102.6 |
| N1a—C11—C12 | 116.13 (18) | C41—C42—C43 | 109.5 (2) |
| N1a—C11—H111 | 109.47 | C41—C42—H421 | 109.5 |
| C12—C11—H112 | 109.47 | C41—C42—H422 | 109.5 |
| H111—C11—H112 | 101.87 | C43—C42—H421 | 109.5 |
| C11—C12—C13 | 108.40 (19) | C43—C42—H422 | 109.5 |
| C11—C12—H121 | 109.5 | H421—C42—H422 | 109.4 |
| C11—C12—H122 | 109.47 | C42—C43—H431 | 109.5 |
| C13—C12—H121 | 109.47 | C42—C43—H432 | 109.5 |
| C13—C12—H122 | 109.5 | C42—C43—H433 | 109.5 |
| H121—C12—H122 | 110.5 | H431—C43—H432 | 109.5 |
| C12—C13—H131 | 109.5 | H431—C43—H433 | 109.5 |
| C12—C13—H132 | 109.5 | H432—C43—H433 | 109.5 |
| C12—C13—H133 | 109.47 | Cu2—N2p—C1p | 114.07 (17) |
| H131—C13—H132 | 109.5 | Cu2—N2p—C5p | 126.45 (17) |
| H131—C13—H133 | 109.5 | C1p—N2p—C5p | 119.2 (2) |
| H132—C13—H133 | 109.5 | N2p—C1p—C2p | 122.8 (2) |
| N1a—C21—C22 | 115.4 (2) | N2p—C1p—H1p | 118.6 |
| N1a—C21—H211 | 109.47 | C2p—C1p—H1p | 118.6 |
| N1a—C21—H212 | 109.47 | C1p—C2p—C3p | 118.4 (2) |
| C22—C21—H211 | 109.47 | C1p—C2p—H2p | 120.8 |
| C22—C21—H212 | 109.47 | C3p—C2p—H2p | 120.8 |
| H211—C21—H212 | 102.9 | C2p—C3p—C4p | 119.5 (3) |
| C21—C22—C23 | 108.7 (2) | C2p—C3p—H3p | 120.2 |
| C21—C22—H221 | 109.47 | C4p—C3p—H3p | 120.2 |
| C21—C22—H222 | 109.47 | C3p—C4p—C5p | 119.3 (2) |
| C23—C22—H221 | 109.5 | C3p—C4p—H4p | 120.3 |
| C23—C22—H222 | 109.47 | C5p—C4p—H4p | 120.3 |
| H221—C22—H222 | 110.3 | N2p—C5p—C4p | 120.8 (2) |
| C22—C23—H231 | 109.5 | N2p—C5p—H5p | 119.6 |
| C22—C23—H232 | 109.5 | C4p—C5p—H5p | 119.6 |
| Symmetry codes: (i) −x+2, −y+1, −z. |
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Due to the wide variation in molecular structure, halocuprates(I) exhibit a very interesting structural chemistry. The most important factor to this structural diversity is the fact that Cu(I) can accept trigonal planar coordination, tetrahedral coordination as well as less defined intermediate arrangements. The further linkage of these units, triangles by corner-sharing or edge-sharing, tetrahedra also by face sharing yields further structural flexibility. Many different version of oligometric and polymeric species in Cu(I)X (X=Cl,Br, I) have been discovered in copper (I) halide based systems containing inflexible N- donor ligands. Stoichiometry and connectivity are dependent on the size and the coordination number of the cation that participate in the structure. The compound presented here 2[(C12 H28 N)+ [I3 Cu1.597 N C5 H5]- ] (I), is prepared from reaction between copper powder, copperoxide, tetra n-propylammoniumiodide, pyridine and hydroiodic acid. The anion in (I) has a range of Cu–I distances [ 2.5200 (3)–2.7752 (6) Å] while the I–Cu–I angles spread over large range [108.039 (16)–122.009 (14)°]. One of the two independent Cu positions is clearly under-occupied (Cu2, occ ≈ 0.6). This non-stoichiometry leads to local relaxations that can be seen as anomalously large and anisotropic thermal parameters on the surrounding I neighbours. The compound is light yellow in color, and it is well known that Cu cannot attain the divalent oxidation state in direct contact with iodide, and therefore we conclude that all Cu is in the monovalent state. The charge balance must instead be maintained by the protonation of either the pyridine unit or the Cu4-xI6 -cluster unit, a likely scenario since the synthesis is run at a low pH value.
The attached pyridine unit is a typical pyridine with N–C and C–C ranges [ 1.345 (3)–1.349 (3) Å and 1.359 (5)–1.398 (4)Å respectively] The angle C–N–C is 119.2 (2)° while (N/)C–C–C the angles ranges [ 118.4 (2)–120.8 (2)°]. The cation is a regular tetra propylammonium ion with N–C and C–C distances range [1.518 (3)–1.521 (3) Å and 1.516 (3)–1.542 (3)Å respectively], and the C–N–C, (N/)C–C–C angels range between [107.99 (16)–111.36 (15)° and 108.40 (19)–115.60 (18)°].