Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S2053229617012657/ky3130sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S2053229617012657/ky3130Isup2.hkl | |
Structure factor file (CIF format) https://doi.org/10.1107/S2053229617012657/ky3130IIsup3.hkl | |
Structure factor file (CIF format) https://doi.org/10.1107/S2053229617012657/ky3130IIIsup4.hkl | |
Chemdraw file https://doi.org/10.1107/S2053229617012657/ky3130Isup5.cdx | |
Chemdraw file https://doi.org/10.1107/S2053229617012657/ky3130IIsup6.cdx | |
Chemdraw file https://doi.org/10.1107/S2053229617012657/ky3130IIIsup7.cdx | |
Portable Document Format (PDF) file https://doi.org/10.1107/S2053229617012657/ky3130sup8.pdf |
CCDC references: 1545647; 1545649; 1545644
For all structures, data collection: APEX2 (Bruker, 2008); cell refinement: SAINT (Bruker, 2008); data reduction: SAINT (Bruker, 2008); program(s) used to solve structure: SHELXS (Sheldrick, 2015); program(s) used to refine structure: SHELXL2014 (Sheldrick, 2015); molecular graphics: SHELXTL (Sheldrick, 2015); software used to prepare material for publication: SHELXTL (Sheldrick, 2015).
[Mg2(C15H23O)2(C4H8O)(C4H10O2)(C7H7O)2] | Z = 2 |
Mr = 863.76 | F(000) = 940 |
Triclinic, P1 | Dx = 1.135 Mg m−3 |
a = 12.0140 (8) Å | Mo Kα radiation, λ = 0.71073 Å |
b = 13.8692 (9) Å | Cell parameters from 7223 reflections |
c = 15.7804 (10) Å | θ = 2.3–30.3° |
α = 84.797 (1)° | µ = 0.10 mm−1 |
β = 89.778 (1)° | T = 150 K |
γ = 74.914 (1)° | Prism, colourless |
V = 2527.8 (3) Å3 | 0.25 × 0.20 × 0.10 mm |
Bruker SMART APEXII area-detector diffractometer | 11046 independent reflections |
Radiation source: fine-focus sealed tube | 8354 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.026 |
ω scans | θmax = 27.0°, θmin = 1.8° |
Absorption correction: multi-scan (SADABS; Sheldrick, 1997) | h = −15→15 |
Tmin = 0.686, Tmax = 0.746 | k = −17→17 |
24979 measured reflections | l = −20→20 |
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)] = 0.044 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.115 | H-atom parameters constrained |
S = 1.03 | w = 1/[σ2(Fo2) + (0.0531P)2 + 0.7438P] where P = (Fo2 + 2Fc2)/3 |
11046 reflections | (Δ/σ)max = 0.001 |
577 parameters | Δρmax = 0.77 e Å−3 |
21 restraints | Δρmin = −0.35 e Å−3 |
Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Mg1 | 0.30667 (4) | 0.33224 (4) | 0.81357 (3) | 0.01926 (12) | |
Mg2 | 0.48958 (4) | 0.17627 (4) | 0.74295 (3) | 0.01955 (12) | |
O11 | 0.47797 (8) | 0.29575 (7) | 0.80104 (7) | 0.0212 (2) | |
O12 | 0.24807 (9) | 0.47046 (7) | 0.78730 (7) | 0.0229 (2) | |
O13 | 0.32641 (11) | 0.26329 (10) | 0.94189 (8) | 0.0397 (3) | |
O14 | 0.13440 (10) | 0.31794 (9) | 0.85634 (8) | 0.0380 (3) | |
O21 | 0.32108 (9) | 0.22313 (8) | 0.73625 (7) | 0.0223 (2) | |
O22 | 0.57113 (9) | 0.05035 (8) | 0.79153 (7) | 0.0254 (2) | |
O23 | 0.57265 (10) | 0.18611 (8) | 0.63121 (7) | 0.0279 (3) | |
C1A | 0.416 (2) | 0.262 (2) | 1.002 (2) | 0.078 (4) | 0.492 (4) |
H1AA | 0.4224 | 0.2060 | 1.0458 | 0.117* | 0.492 (4) |
H1AB | 0.3976 | 0.3252 | 1.0288 | 0.117* | 0.492 (4) |
H1AC | 0.4894 | 0.2541 | 0.9726 | 0.117* | 0.492 (4) |
C2A | 0.2561 (4) | 0.1969 (3) | 0.9575 (3) | 0.0465 (8) | 0.492 (4) |
H2AA | 0.2646 | 0.1675 | 1.0174 | 0.056* | 0.492 (4) |
H2AB | 0.2761 | 0.1420 | 0.9197 | 0.056* | 0.492 (4) |
C3A | 0.1352 (7) | 0.2611 (4) | 0.9388 (4) | 0.0469 (12) | 0.492 (4) |
H3AA | 0.0810 | 0.2184 | 0.9375 | 0.056* | 0.492 (4) |
H3AB | 0.1109 | 0.3074 | 0.9836 | 0.056* | 0.492 (4) |
C1B | 0.4292 (19) | 0.231 (2) | 0.9940 (19) | 0.078 (4) | 0.508 (4) |
H1BA | 0.4090 | 0.2361 | 1.0540 | 0.117* | 0.508 (4) |
H1BB | 0.4810 | 0.2733 | 0.9781 | 0.117* | 0.508 (4) |
H1BC | 0.4678 | 0.1609 | 0.9857 | 0.117* | 0.508 (4) |
C2B | 0.2230 (4) | 0.2440 (4) | 0.9806 (3) | 0.0465 (8) | 0.508 (4) |
H2BA | 0.1829 | 0.3015 | 1.0118 | 0.056* | 0.508 (4) |
H2BB | 0.2442 | 0.1834 | 1.0215 | 0.056* | 0.508 (4) |
C3B | 0.1464 (7) | 0.2292 (4) | 0.9128 (4) | 0.0469 (12) | 0.508 (4) |
H3BA | 0.1820 | 0.1683 | 0.8842 | 0.056* | 0.508 (4) |
H3BB | 0.0710 | 0.2242 | 0.9355 | 0.056* | 0.508 (4) |
C4 | 0.02521 (16) | 0.38745 (18) | 0.84751 (15) | 0.0524 (6) | |
H4A | −0.0307 | 0.3553 | 0.8252 | 0.079* | |
H4B | 0.0300 | 0.4449 | 0.8081 | 0.079* | |
H4C | 0.0004 | 0.4104 | 0.9031 | 0.079* | |
C5 | 0.63711 (16) | 0.09778 (13) | 0.59113 (11) | 0.0357 (4) | |
H5A | 0.5840 | 0.0668 | 0.5623 | 0.043* | |
H5B | 0.6842 | 0.0473 | 0.6340 | 0.043* | |
C6 | 0.71272 (18) | 0.13603 (15) | 0.52783 (13) | 0.0452 (5) | |
H6A | 0.7305 | 0.0936 | 0.4798 | 0.054* | |
H6B | 0.7856 | 0.1396 | 0.5548 | 0.054* | |
C7 | 0.6373 (2) | 0.23975 (16) | 0.49908 (14) | 0.0527 (6) | |
H7A | 0.6839 | 0.2838 | 0.4737 | 0.063* | |
H7B | 0.5778 | 0.2363 | 0.4570 | 0.063* | |
C8 | 0.58351 (17) | 0.27633 (13) | 0.58007 (11) | 0.0361 (4) | |
H8A | 0.6332 | 0.3100 | 0.6097 | 0.043* | |
H8B | 0.5070 | 0.3241 | 0.5684 | 0.043* | |
C11 | 0.56610 (13) | 0.33391 (11) | 0.83315 (10) | 0.0230 (3) | |
H11A | 0.6319 | 0.2770 | 0.8533 | 0.028* | |
H11B | 0.5367 | 0.3711 | 0.8828 | 0.028* | |
C12 | 0.60847 (13) | 0.40253 (11) | 0.76860 (10) | 0.0232 (3) | |
C13 | 0.72535 (14) | 0.38700 (13) | 0.75339 (11) | 0.0317 (4) | |
H13 | 0.7790 | 0.3324 | 0.7839 | 0.038* | |
C14 | 0.76503 (17) | 0.45007 (16) | 0.69425 (13) | 0.0430 (5) | |
H14 | 0.8453 | 0.4389 | 0.6847 | 0.052* | |
C15 | 0.68762 (19) | 0.52885 (15) | 0.64953 (12) | 0.0424 (5) | |
H15 | 0.7143 | 0.5721 | 0.6088 | 0.051* | |
C16 | 0.57093 (18) | 0.54494 (13) | 0.66399 (12) | 0.0382 (4) | |
H16 | 0.5175 | 0.5990 | 0.6327 | 0.046* | |
C17 | 0.53131 (15) | 0.48295 (12) | 0.72360 (11) | 0.0299 (4) | |
H17 | 0.4511 | 0.4954 | 0.7338 | 0.036* | |
C21 | 0.23109 (13) | 0.18448 (12) | 0.70937 (11) | 0.0272 (3) | |
H21A | 0.1574 | 0.2269 | 0.7285 | 0.033* | |
H21B | 0.2415 | 0.1164 | 0.7386 | 0.033* | |
C22 | 0.22066 (14) | 0.17799 (11) | 0.61466 (11) | 0.0275 (4) | |
C23 | 0.13194 (17) | 0.14055 (14) | 0.58554 (13) | 0.0405 (5) | |
H23 | 0.0806 | 0.1203 | 0.6250 | 0.049* | |
C24 | 0.1183 (2) | 0.13274 (16) | 0.49953 (15) | 0.0535 (6) | |
H24 | 0.0579 | 0.1069 | 0.4806 | 0.064* | |
C25 | 0.1916 (2) | 0.16200 (15) | 0.44109 (14) | 0.0504 (6) | |
H25 | 0.1816 | 0.1569 | 0.3821 | 0.060* | |
C26 | 0.27912 (19) | 0.19855 (15) | 0.46921 (12) | 0.0443 (5) | |
H26 | 0.3303 | 0.2186 | 0.4295 | 0.053* | |
C27 | 0.29355 (16) | 0.20653 (13) | 0.55586 (11) | 0.0343 (4) | |
H27 | 0.3545 | 0.2320 | 0.5744 | 0.041* | |
C31 | 0.20722 (12) | 0.56795 (11) | 0.76420 (9) | 0.0186 (3) | |
C32 | 0.16998 (12) | 0.60303 (11) | 0.67849 (10) | 0.0207 (3) | |
C33 | 0.13168 (13) | 0.70614 (11) | 0.65657 (10) | 0.0232 (3) | |
H33 | 0.1069 | 0.7291 | 0.5995 | 0.028* | |
C34 | 0.12798 (13) | 0.77657 (11) | 0.71401 (10) | 0.0243 (3) | |
C35 | 0.16135 (12) | 0.74153 (11) | 0.79748 (10) | 0.0223 (3) | |
H35 | 0.1576 | 0.7890 | 0.8379 | 0.027* | |
C36 | 0.20022 (12) | 0.63967 (11) | 0.82494 (9) | 0.0202 (3) | |
C37 | 0.17028 (14) | 0.53053 (12) | 0.60971 (10) | 0.0254 (3) | |
C38 | 0.23554 (14) | 0.60749 (12) | 0.91909 (10) | 0.0257 (3) | |
C39 | 0.08777 (16) | 0.88762 (12) | 0.68625 (12) | 0.0342 (4) | |
H39A | 0.1214 | 0.9248 | 0.7245 | 0.051* | |
H39B | 0.0035 | 0.9096 | 0.6883 | 0.051* | |
H39C | 0.1124 | 0.9004 | 0.6280 | 0.051* | |
C41 | 0.64007 (13) | −0.04237 (11) | 0.79701 (9) | 0.0201 (3) | |
C42 | 0.75789 (13) | −0.06190 (11) | 0.82397 (9) | 0.0211 (3) | |
C43 | 0.83005 (13) | −0.15813 (11) | 0.82041 (10) | 0.0233 (3) | |
H43 | 0.9092 | −0.1700 | 0.8357 | 0.028* | |
C44 | 0.79116 (13) | −0.23722 (11) | 0.79554 (10) | 0.0254 (3) | |
C45 | 0.67457 (13) | −0.21913 (11) | 0.77628 (10) | 0.0238 (3) | |
H45 | 0.6460 | −0.2735 | 0.7621 | 0.029* | |
C46 | 0.59726 (13) | −0.12464 (11) | 0.77681 (9) | 0.0213 (3) | |
C47 | 0.80525 (14) | 0.02047 (12) | 0.85791 (10) | 0.0270 (4) | |
C48 | 0.46851 (13) | −0.11106 (12) | 0.75576 (11) | 0.0267 (3) | |
C49 | 0.87268 (15) | −0.34024 (13) | 0.79152 (14) | 0.0397 (5) | |
H49A | 0.8435 | −0.3899 | 0.8267 | 0.060* | |
H49B | 0.9492 | −0.3402 | 0.8128 | 0.060* | |
H49C | 0.8781 | −0.3573 | 0.7325 | 0.060* | |
C51 | 0.11741 (16) | 0.58581 (14) | 0.52444 (11) | 0.0360 (4) | |
H51A | 0.0387 | 0.6256 | 0.5333 | 0.054* | |
H51B | 0.1158 | 0.5368 | 0.4838 | 0.054* | |
H51C | 0.1641 | 0.6303 | 0.5019 | 0.054* | |
C52 | 0.09824 (15) | 0.45699 (13) | 0.63674 (11) | 0.0333 (4) | |
H52A | 0.0191 | 0.4946 | 0.6474 | 0.050* | |
H52B | 0.1320 | 0.4160 | 0.6888 | 0.050* | |
H52C | 0.0976 | 0.4134 | 0.5913 | 0.050* | |
C53 | 0.29439 (15) | 0.47156 (13) | 0.59257 (11) | 0.0314 (4) | |
H53A | 0.3392 | 0.5184 | 0.5720 | 0.047* | |
H53B | 0.2931 | 0.4252 | 0.5495 | 0.047* | |
H53C | 0.3299 | 0.4335 | 0.6454 | 0.047* | |
C54 | 0.36473 (15) | 0.55315 (15) | 0.92697 (12) | 0.0375 (4) | |
H54A | 0.4101 | 0.5989 | 0.9049 | 0.056* | |
H54B | 0.3807 | 0.4945 | 0.8941 | 0.056* | |
H54C | 0.3857 | 0.5314 | 0.9869 | 0.056* | |
C55 | 0.21535 (17) | 0.69691 (14) | 0.97302 (11) | 0.0388 (4) | |
H55A | 0.2628 | 0.7414 | 0.9519 | 0.058* | |
H55B | 0.2366 | 0.6725 | 1.0325 | 0.058* | |
H55C | 0.1338 | 0.7339 | 0.9691 | 0.058* | |
C56 | 0.16452 (16) | 0.53798 (13) | 0.95865 (11) | 0.0354 (4) | |
H56A | 0.1879 | 0.5183 | 1.0185 | 0.053* | |
H56B | 0.1779 | 0.4780 | 0.9277 | 0.053* | |
H56C | 0.0824 | 0.5733 | 0.9550 | 0.053* | |
C61 | 0.81138 (15) | 0.10145 (12) | 0.78603 (12) | 0.0331 (4) | |
H61A | 0.7335 | 0.1345 | 0.7637 | 0.050* | |
H61B | 0.8590 | 0.0703 | 0.7403 | 0.050* | |
H61C | 0.8456 | 0.1512 | 0.8083 | 0.050* | |
C62 | 0.92916 (16) | −0.02116 (14) | 0.89518 (13) | 0.0391 (4) | |
H62A | 0.9814 | −0.0477 | 0.8500 | 0.059* | |
H62B | 0.9303 | −0.0750 | 0.9402 | 0.059* | |
H62C | 0.9543 | 0.0328 | 0.9189 | 0.059* | |
C63 | 0.73034 (17) | 0.06705 (14) | 0.93056 (11) | 0.0385 (4) | |
H63A | 0.6503 | 0.0934 | 0.9102 | 0.058* | |
H63B | 0.7589 | 0.1217 | 0.9496 | 0.058* | |
H63C | 0.7341 | 0.0157 | 0.9782 | 0.058* | |
C64 | 0.44137 (15) | −0.21164 (14) | 0.74404 (14) | 0.0420 (5) | |
H64A | 0.4852 | −0.2421 | 0.6964 | 0.063* | |
H64B | 0.3587 | −0.2000 | 0.7321 | 0.063* | |
H64C | 0.4629 | −0.2569 | 0.7962 | 0.063* | |
C65 | 0.39247 (14) | −0.06453 (14) | 0.82795 (12) | 0.0358 (4) | |
H65A | 0.3111 | −0.0545 | 0.8124 | 0.054* | |
H65B | 0.4068 | 0.0002 | 0.8370 | 0.054* | |
H65C | 0.4111 | −0.1096 | 0.8804 | 0.054* | |
C66 | 0.43388 (14) | −0.04556 (12) | 0.67108 (11) | 0.0297 (4) | |
H66A | 0.4815 | −0.0770 | 0.6254 | 0.045* | |
H66B | 0.4456 | 0.0211 | 0.6760 | 0.045* | |
H66C | 0.3525 | −0.0391 | 0.6579 | 0.045* |
U11 | U22 | U33 | U12 | U13 | U23 | |
Mg1 | 0.0178 (2) | 0.0185 (2) | 0.0197 (3) | −0.00176 (19) | 0.00148 (19) | −0.00124 (19) |
Mg2 | 0.0177 (2) | 0.0179 (2) | 0.0212 (3) | −0.00123 (19) | 0.00146 (19) | −0.00251 (19) |
O11 | 0.0171 (5) | 0.0192 (5) | 0.0273 (6) | −0.0038 (4) | −0.0002 (4) | −0.0043 (4) |
O12 | 0.0242 (6) | 0.0179 (5) | 0.0233 (6) | 0.0003 (4) | 0.0001 (4) | −0.0018 (4) |
O13 | 0.0354 (7) | 0.0508 (8) | 0.0263 (7) | −0.0046 (6) | 0.0025 (5) | 0.0125 (6) |
O14 | 0.0269 (6) | 0.0372 (7) | 0.0479 (8) | −0.0070 (5) | 0.0114 (5) | 0.0017 (6) |
O21 | 0.0178 (5) | 0.0222 (5) | 0.0268 (6) | −0.0038 (4) | −0.0015 (4) | −0.0048 (4) |
O22 | 0.0239 (6) | 0.0182 (5) | 0.0298 (6) | 0.0019 (4) | 0.0014 (4) | −0.0010 (4) |
O23 | 0.0310 (6) | 0.0244 (6) | 0.0251 (6) | −0.0019 (5) | 0.0086 (5) | −0.0019 (4) |
C1A | 0.053 (5) | 0.136 (14) | 0.033 (5) | −0.017 (6) | −0.013 (5) | 0.036 (7) |
C2A | 0.065 (2) | 0.034 (2) | 0.036 (2) | −0.0099 (19) | 0.0188 (15) | 0.0075 (15) |
C3A | 0.046 (2) | 0.032 (3) | 0.064 (3) | −0.017 (3) | 0.014 (2) | 0.0057 (19) |
C1B | 0.053 (5) | 0.136 (14) | 0.033 (5) | −0.017 (6) | −0.013 (5) | 0.036 (7) |
C2B | 0.065 (2) | 0.034 (2) | 0.036 (2) | −0.0099 (19) | 0.0188 (15) | 0.0075 (15) |
C3B | 0.046 (2) | 0.032 (3) | 0.064 (3) | −0.017 (3) | 0.014 (2) | 0.0057 (19) |
C4 | 0.0230 (10) | 0.0719 (15) | 0.0562 (14) | −0.0022 (10) | 0.0083 (9) | −0.0037 (11) |
C5 | 0.0429 (10) | 0.0293 (9) | 0.0307 (9) | −0.0009 (8) | 0.0124 (8) | −0.0060 (7) |
C6 | 0.0433 (11) | 0.0483 (12) | 0.0422 (11) | −0.0071 (9) | 0.0180 (9) | −0.0105 (9) |
C7 | 0.0618 (14) | 0.0510 (13) | 0.0458 (13) | −0.0181 (11) | 0.0148 (10) | 0.0018 (10) |
C8 | 0.0434 (11) | 0.0304 (9) | 0.0336 (10) | −0.0098 (8) | 0.0063 (8) | 0.0022 (7) |
C11 | 0.0187 (7) | 0.0240 (8) | 0.0258 (8) | −0.0041 (6) | −0.0022 (6) | −0.0037 (6) |
C12 | 0.0258 (8) | 0.0211 (8) | 0.0247 (8) | −0.0080 (6) | 0.0002 (6) | −0.0077 (6) |
C13 | 0.0248 (9) | 0.0346 (9) | 0.0368 (10) | −0.0102 (7) | −0.0015 (7) | −0.0016 (7) |
C14 | 0.0376 (11) | 0.0546 (13) | 0.0440 (11) | −0.0257 (9) | 0.0044 (9) | −0.0023 (9) |
C15 | 0.0641 (14) | 0.0414 (11) | 0.0310 (10) | −0.0309 (10) | 0.0060 (9) | −0.0026 (8) |
C16 | 0.0567 (12) | 0.0254 (9) | 0.0317 (10) | −0.0097 (8) | −0.0042 (9) | −0.0011 (7) |
C17 | 0.0309 (9) | 0.0260 (8) | 0.0308 (9) | −0.0032 (7) | −0.0009 (7) | −0.0052 (7) |
C21 | 0.0213 (8) | 0.0258 (8) | 0.0349 (9) | −0.0059 (6) | −0.0020 (7) | −0.0051 (7) |
C22 | 0.0270 (8) | 0.0179 (7) | 0.0335 (9) | 0.0016 (6) | −0.0101 (7) | −0.0027 (6) |
C23 | 0.0413 (11) | 0.0340 (10) | 0.0464 (12) | −0.0115 (8) | −0.0164 (9) | 0.0002 (8) |
C24 | 0.0643 (15) | 0.0430 (12) | 0.0552 (14) | −0.0171 (11) | −0.0334 (12) | −0.0033 (10) |
C25 | 0.0716 (15) | 0.0388 (11) | 0.0359 (11) | −0.0055 (10) | −0.0227 (11) | −0.0038 (9) |
C26 | 0.0549 (13) | 0.0386 (11) | 0.0338 (11) | −0.0025 (9) | −0.0055 (9) | −0.0020 (8) |
C27 | 0.0354 (10) | 0.0322 (9) | 0.0333 (10) | −0.0048 (8) | −0.0064 (8) | −0.0038 (7) |
C31 | 0.0124 (7) | 0.0188 (7) | 0.0235 (8) | −0.0023 (5) | 0.0013 (5) | −0.0020 (6) |
C32 | 0.0152 (7) | 0.0237 (8) | 0.0227 (8) | −0.0036 (6) | 0.0006 (6) | −0.0033 (6) |
C33 | 0.0210 (8) | 0.0247 (8) | 0.0221 (8) | −0.0040 (6) | −0.0023 (6) | 0.0023 (6) |
C34 | 0.0196 (7) | 0.0202 (8) | 0.0317 (9) | −0.0039 (6) | 0.0016 (6) | 0.0006 (6) |
C35 | 0.0178 (7) | 0.0217 (8) | 0.0280 (8) | −0.0049 (6) | −0.0005 (6) | −0.0060 (6) |
C36 | 0.0131 (7) | 0.0223 (7) | 0.0238 (8) | −0.0020 (6) | 0.0001 (6) | −0.0031 (6) |
C37 | 0.0255 (8) | 0.0268 (8) | 0.0220 (8) | −0.0025 (6) | −0.0032 (6) | −0.0045 (6) |
C38 | 0.0257 (8) | 0.0260 (8) | 0.0222 (8) | 0.0002 (6) | −0.0033 (6) | −0.0063 (6) |
C39 | 0.0412 (10) | 0.0234 (9) | 0.0351 (10) | −0.0046 (7) | −0.0019 (8) | 0.0010 (7) |
C41 | 0.0214 (7) | 0.0183 (7) | 0.0175 (7) | −0.0005 (6) | 0.0036 (6) | 0.0004 (6) |
C42 | 0.0241 (8) | 0.0200 (7) | 0.0182 (7) | −0.0042 (6) | 0.0011 (6) | −0.0012 (6) |
C43 | 0.0190 (7) | 0.0215 (8) | 0.0273 (8) | −0.0019 (6) | −0.0020 (6) | −0.0004 (6) |
C44 | 0.0216 (8) | 0.0197 (8) | 0.0323 (9) | −0.0009 (6) | 0.0014 (6) | −0.0023 (6) |
C45 | 0.0230 (8) | 0.0201 (8) | 0.0286 (8) | −0.0062 (6) | 0.0013 (6) | −0.0023 (6) |
C46 | 0.0184 (7) | 0.0214 (8) | 0.0223 (8) | −0.0029 (6) | 0.0010 (6) | 0.0010 (6) |
C47 | 0.0286 (9) | 0.0223 (8) | 0.0293 (9) | −0.0046 (7) | −0.0061 (7) | −0.0035 (6) |
C48 | 0.0187 (8) | 0.0241 (8) | 0.0355 (9) | −0.0037 (6) | −0.0006 (6) | 0.0002 (7) |
C49 | 0.0244 (9) | 0.0227 (9) | 0.0697 (14) | 0.0006 (7) | −0.0036 (9) | −0.0116 (8) |
C51 | 0.0402 (10) | 0.0388 (10) | 0.0255 (9) | −0.0031 (8) | −0.0094 (7) | −0.0051 (7) |
C52 | 0.0326 (9) | 0.0331 (9) | 0.0363 (10) | −0.0099 (7) | −0.0056 (7) | −0.0099 (7) |
C53 | 0.0327 (9) | 0.0346 (9) | 0.0238 (9) | −0.0014 (7) | 0.0022 (7) | −0.0078 (7) |
C54 | 0.0295 (9) | 0.0442 (11) | 0.0330 (10) | 0.0015 (8) | −0.0112 (7) | −0.0057 (8) |
C55 | 0.0499 (12) | 0.0349 (10) | 0.0279 (9) | −0.0019 (8) | −0.0088 (8) | −0.0105 (7) |
C56 | 0.0441 (11) | 0.0361 (10) | 0.0234 (9) | −0.0054 (8) | 0.0080 (7) | −0.0040 (7) |
C61 | 0.0317 (9) | 0.0246 (9) | 0.0433 (11) | −0.0091 (7) | −0.0028 (8) | 0.0003 (7) |
C62 | 0.0389 (10) | 0.0308 (9) | 0.0480 (12) | −0.0090 (8) | −0.0176 (9) | −0.0058 (8) |
C63 | 0.0522 (12) | 0.0318 (10) | 0.0316 (10) | −0.0083 (8) | −0.0022 (8) | −0.0119 (8) |
C64 | 0.0236 (9) | 0.0319 (10) | 0.0707 (14) | −0.0097 (7) | −0.0072 (9) | 0.0022 (9) |
C65 | 0.0205 (8) | 0.0433 (11) | 0.0381 (10) | −0.0014 (7) | 0.0036 (7) | 0.0045 (8) |
C66 | 0.0245 (8) | 0.0297 (9) | 0.0336 (9) | −0.0046 (7) | −0.0042 (7) | −0.0039 (7) |
Mg1—O12 | 1.8702 (11) | C26—H26 | 0.9500 |
Mg1—O11 | 2.0008 (11) | C27—H27 | 0.9500 |
Mg1—O21 | 2.0015 (11) | C31—C32 | 1.428 (2) |
Mg1—O13 | 2.1461 (12) | C31—C36 | 1.430 (2) |
Mg1—O14 | 2.2264 (13) | C32—C33 | 1.395 (2) |
Mg1—Mg2 | 2.9486 (7) | C32—C37 | 1.544 (2) |
Mg2—O22 | 1.8628 (11) | C33—C34 | 1.384 (2) |
Mg2—O11 | 1.9391 (11) | C33—H33 | 0.9500 |
Mg2—O21 | 1.9586 (11) | C34—C35 | 1.385 (2) |
Mg2—O23 | 2.0341 (12) | C34—C39 | 1.513 (2) |
O11—C11 | 1.4152 (18) | C35—C36 | 1.396 (2) |
O12—C31 | 1.3299 (17) | C35—H35 | 0.9500 |
O13—C2A | 1.408 (4) | C36—C38 | 1.540 (2) |
O13—C1B | 1.434 (6) | C37—C52 | 1.533 (2) |
O13—C1A | 1.434 (7) | C37—C53 | 1.539 (2) |
O13—C2B | 1.457 (4) | C37—C51 | 1.539 (2) |
O14—C4 | 1.410 (2) | C38—C55 | 1.534 (2) |
O14—C3B | 1.428 (5) | C38—C56 | 1.537 (2) |
O14—C3A | 1.457 (5) | C38—C54 | 1.539 (2) |
O21—C21 | 1.4079 (18) | C39—H39A | 0.9800 |
O22—C41 | 1.3316 (17) | C39—H39B | 0.9800 |
O23—C8 | 1.461 (2) | C39—H39C | 0.9800 |
O23—C5 | 1.4641 (19) | C41—C46 | 1.429 (2) |
C1A—H1AA | 0.9800 | C41—C42 | 1.429 (2) |
C1A—H1AB | 0.9800 | C42—C43 | 1.395 (2) |
C1A—H1AC | 0.9800 | C42—C47 | 1.539 (2) |
C2A—C3A | 1.508 (10) | C43—C44 | 1.386 (2) |
C2A—H2AA | 0.9900 | C43—H43 | 0.9500 |
C2A—H2AB | 0.9900 | C44—C45 | 1.387 (2) |
C3A—H3AA | 0.9900 | C44—C49 | 1.514 (2) |
C3A—H3AB | 0.9900 | C45—C46 | 1.396 (2) |
C1B—H1BA | 0.9800 | C45—H45 | 0.9500 |
C1B—H1BB | 0.9800 | C46—C48 | 1.542 (2) |
C1B—H1BC | 0.9800 | C47—C61 | 1.538 (2) |
C2B—C3B | 1.477 (10) | C47—C63 | 1.538 (2) |
C2B—H2BA | 0.9900 | C47—C62 | 1.547 (2) |
C2B—H2BB | 0.9900 | C48—C65 | 1.539 (2) |
C3B—H3BA | 0.9900 | C48—C64 | 1.540 (2) |
C3B—H3BB | 0.9900 | C48—C66 | 1.540 (2) |
C4—H4A | 0.9800 | C49—H49A | 0.9800 |
C4—H4B | 0.9800 | C49—H49B | 0.9800 |
C4—H4C | 0.9800 | C49—H49C | 0.9800 |
C5—C6 | 1.501 (3) | C51—H51A | 0.9800 |
C5—H5A | 0.9900 | C51—H51B | 0.9800 |
C5—H5B | 0.9900 | C51—H51C | 0.9800 |
C6—C7 | 1.517 (3) | C52—H52A | 0.9800 |
C6—H6A | 0.9900 | C52—H52B | 0.9800 |
C6—H6B | 0.9900 | C52—H52C | 0.9800 |
C7—C8 | 1.500 (3) | C53—H53A | 0.9800 |
C7—H7A | 0.9900 | C53—H53B | 0.9800 |
C7—H7B | 0.9900 | C53—H53C | 0.9800 |
C8—H8A | 0.9900 | C54—H54A | 0.9800 |
C8—H8B | 0.9900 | C54—H54B | 0.9800 |
C11—C12 | 1.508 (2) | C54—H54C | 0.9800 |
C11—H11A | 0.9900 | C55—H55A | 0.9800 |
C11—H11B | 0.9900 | C55—H55B | 0.9800 |
C12—C13 | 1.388 (2) | C55—H55C | 0.9800 |
C12—C17 | 1.390 (2) | C56—H56A | 0.9800 |
C13—C14 | 1.389 (3) | C56—H56B | 0.9800 |
C13—H13 | 0.9500 | C56—H56C | 0.9800 |
C14—C15 | 1.376 (3) | C61—H61A | 0.9800 |
C14—H14 | 0.9500 | C61—H61B | 0.9800 |
C15—C16 | 1.383 (3) | C61—H61C | 0.9800 |
C15—H15 | 0.9500 | C62—H62A | 0.9800 |
C16—C17 | 1.383 (3) | C62—H62B | 0.9800 |
C16—H16 | 0.9500 | C62—H62C | 0.9800 |
C17—H17 | 0.9500 | C63—H63A | 0.9800 |
C21—C22 | 1.513 (2) | C63—H63B | 0.9800 |
C21—H21A | 0.9900 | C63—H63C | 0.9800 |
C21—H21B | 0.9900 | C64—H64A | 0.9800 |
C22—C27 | 1.375 (3) | C64—H64B | 0.9800 |
C22—C23 | 1.397 (2) | C64—H64C | 0.9800 |
C23—C24 | 1.385 (3) | C65—H65A | 0.9800 |
C23—H23 | 0.9500 | C65—H65B | 0.9800 |
C24—C25 | 1.379 (3) | C65—H65C | 0.9800 |
C24—H24 | 0.9500 | C66—H66A | 0.9800 |
C25—C26 | 1.371 (3) | C66—H66B | 0.9800 |
C25—H25 | 0.9500 | C66—H66C | 0.9800 |
C26—C27 | 1.397 (3) | ||
O12—Mg1—O11 | 109.28 (5) | C26—C25—H25 | 120.4 |
O12—Mg1—O21 | 128.01 (5) | C24—C25—H25 | 120.4 |
O11—Mg1—O21 | 81.33 (4) | C25—C26—C27 | 120.5 (2) |
O12—Mg1—O13 | 122.63 (5) | C25—C26—H26 | 119.8 |
O11—Mg1—O13 | 90.42 (5) | C27—C26—H26 | 119.8 |
O21—Mg1—O13 | 107.49 (5) | C22—C27—C26 | 120.88 (18) |
O12—Mg1—O14 | 91.00 (5) | C22—C27—H27 | 119.6 |
O11—Mg1—O14 | 158.56 (5) | C26—C27—H27 | 119.6 |
O21—Mg1—O14 | 91.74 (5) | O12—C31—C32 | 120.80 (13) |
O13—Mg1—O14 | 72.23 (5) | O12—C31—C36 | 120.44 (13) |
O12—Mg1—Mg2 | 134.30 (4) | C32—C31—C36 | 118.77 (13) |
O11—Mg1—Mg2 | 40.76 (3) | C33—C32—C31 | 118.73 (13) |
O21—Mg1—Mg2 | 41.32 (3) | C33—C32—C37 | 119.16 (13) |
O13—Mg1—Mg2 | 95.73 (4) | C31—C32—C37 | 122.11 (13) |
O14—Mg1—Mg2 | 126.63 (4) | C34—C33—C32 | 123.15 (14) |
O22—Mg2—O11 | 121.16 (5) | C34—C33—H33 | 118.4 |
O22—Mg2—O21 | 124.34 (5) | C32—C33—H33 | 118.4 |
O11—Mg2—O21 | 84.00 (5) | C33—C34—C35 | 117.56 (14) |
O22—Mg2—O23 | 101.36 (5) | C33—C34—C39 | 120.87 (15) |
O11—Mg2—O23 | 110.06 (5) | C35—C34—C39 | 121.57 (14) |
O21—Mg2—O23 | 115.90 (5) | C34—C35—C36 | 123.00 (14) |
O22—Mg2—Mg1 | 130.32 (4) | C34—C35—H35 | 118.5 |
O11—Mg2—Mg1 | 42.35 (3) | C36—C35—H35 | 118.5 |
O21—Mg2—Mg1 | 42.44 (3) | C35—C36—C31 | 118.74 (13) |
O23—Mg2—Mg1 | 127.99 (4) | C35—C36—C38 | 119.46 (13) |
C11—O11—Mg2 | 129.76 (9) | C31—C36—C38 | 121.80 (13) |
C11—O11—Mg1 | 132.84 (9) | C52—C37—C53 | 109.48 (14) |
Mg2—O11—Mg1 | 96.89 (5) | C52—C37—C51 | 106.07 (14) |
C31—O12—Mg1 | 176.91 (10) | C53—C37—C51 | 107.29 (13) |
C2A—O13—C1A | 119.5 (16) | C52—C37—C32 | 111.04 (13) |
C1B—O13—C2B | 115.4 (17) | C53—C37—C32 | 110.42 (13) |
C2A—O13—Mg1 | 112.1 (2) | C51—C37—C32 | 112.36 (13) |
C1B—O13—Mg1 | 128.4 (17) | C55—C38—C56 | 106.74 (14) |
C1A—O13—Mg1 | 126.9 (17) | C55—C38—C54 | 107.15 (14) |
C2B—O13—Mg1 | 116.2 (2) | C56—C38—C54 | 109.57 (14) |
C4—O14—C3B | 118.3 (3) | C55—C38—C36 | 112.54 (13) |
C4—O14—C3A | 105.9 (3) | C56—C38—C36 | 110.51 (13) |
C4—O14—Mg1 | 130.47 (12) | C54—C38—C36 | 110.21 (13) |
C3B—O14—Mg1 | 110.3 (3) | C34—C39—H39A | 109.5 |
C3A—O14—Mg1 | 114.7 (3) | C34—C39—H39B | 109.5 |
C21—O21—Mg2 | 135.55 (9) | H39A—C39—H39B | 109.5 |
C21—O21—Mg1 | 126.23 (9) | C34—C39—H39C | 109.5 |
Mg2—O21—Mg1 | 96.24 (5) | H39A—C39—H39C | 109.5 |
C41—O22—Mg2 | 159.20 (10) | H39B—C39—H39C | 109.5 |
C8—O23—C5 | 108.98 (12) | O22—C41—C46 | 120.55 (13) |
C8—O23—Mg2 | 128.24 (10) | O22—C41—C42 | 120.84 (13) |
C5—O23—Mg2 | 122.74 (10) | C46—C41—C42 | 118.61 (13) |
O13—C1A—H1AA | 109.5 | C43—C42—C41 | 118.88 (14) |
O13—C1A—H1AB | 109.5 | C43—C42—C47 | 119.91 (14) |
H1AA—C1A—H1AB | 109.5 | C41—C42—C47 | 121.21 (13) |
O13—C1A—H1AC | 109.5 | C44—C43—C42 | 122.79 (14) |
H1AA—C1A—H1AC | 109.5 | C44—C43—H43 | 118.6 |
H1AB—C1A—H1AC | 109.5 | C42—C43—H43 | 118.6 |
O13—C2A—C3A | 104.5 (4) | C43—C44—C45 | 117.64 (14) |
O13—C2A—H2AA | 110.9 | C43—C44—C49 | 121.11 (14) |
C3A—C2A—H2AA | 110.9 | C45—C44—C49 | 121.24 (14) |
O13—C2A—H2AB | 110.9 | C44—C45—C46 | 122.98 (14) |
C3A—C2A—H2AB | 110.9 | C44—C45—H45 | 118.5 |
H2AA—C2A—H2AB | 108.9 | C46—C45—H45 | 118.5 |
O14—C3A—C2A | 108.0 (5) | C45—C46—C41 | 118.69 (13) |
O14—C3A—H3AA | 110.1 | C45—C46—C48 | 119.78 (13) |
C2A—C3A—H3AA | 110.1 | C41—C46—C48 | 121.53 (13) |
O14—C3A—H3AB | 110.1 | C61—C47—C63 | 110.74 (14) |
C2A—C3A—H3AB | 110.1 | C61—C47—C42 | 110.80 (13) |
H3AA—C3A—H3AB | 108.4 | C63—C47—C42 | 110.25 (14) |
O13—C1B—H1BA | 109.5 | C61—C47—C62 | 106.33 (14) |
O13—C1B—H1BB | 109.5 | C63—C47—C62 | 106.46 (14) |
H1BA—C1B—H1BB | 109.5 | C42—C47—C62 | 112.13 (13) |
O13—C1B—H1BC | 109.5 | C65—C48—C64 | 106.98 (15) |
H1BA—C1B—H1BC | 109.5 | C65—C48—C66 | 110.33 (13) |
H1BB—C1B—H1BC | 109.5 | C64—C48—C66 | 106.03 (14) |
O13—C2B—C3B | 108.8 (4) | C65—C48—C46 | 110.88 (14) |
O13—C2B—H2BA | 109.9 | C64—C48—C46 | 111.99 (13) |
C3B—C2B—H2BA | 109.9 | C66—C48—C46 | 110.48 (13) |
O13—C2B—H2BB | 109.9 | C44—C49—H49A | 109.5 |
C3B—C2B—H2BB | 109.9 | C44—C49—H49B | 109.5 |
H2BA—C2B—H2BB | 108.3 | H49A—C49—H49B | 109.5 |
O14—C3B—C2B | 102.2 (4) | C44—C49—H49C | 109.5 |
O14—C3B—H3BA | 111.3 | H49A—C49—H49C | 109.5 |
C2B—C3B—H3BA | 111.3 | H49B—C49—H49C | 109.5 |
O14—C3B—H3BB | 111.3 | C37—C51—H51A | 109.5 |
C2B—C3B—H3BB | 111.3 | C37—C51—H51B | 109.5 |
H3BA—C3B—H3BB | 109.2 | H51A—C51—H51B | 109.5 |
O14—C4—H4A | 109.5 | C37—C51—H51C | 109.5 |
O14—C4—H4B | 109.5 | H51A—C51—H51C | 109.5 |
H4A—C4—H4B | 109.5 | H51B—C51—H51C | 109.5 |
O14—C4—H4C | 109.5 | C37—C52—H52A | 109.5 |
H4A—C4—H4C | 109.5 | C37—C52—H52B | 109.5 |
H4B—C4—H4C | 109.5 | H52A—C52—H52B | 109.5 |
O23—C5—C6 | 105.25 (14) | C37—C52—H52C | 109.5 |
O23—C5—H5A | 110.7 | H52A—C52—H52C | 109.5 |
C6—C5—H5A | 110.7 | H52B—C52—H52C | 109.5 |
O23—C5—H5B | 110.7 | C37—C53—H53A | 109.5 |
C6—C5—H5B | 110.7 | C37—C53—H53B | 109.5 |
H5A—C5—H5B | 108.8 | H53A—C53—H53B | 109.5 |
C5—C6—C7 | 101.59 (15) | C37—C53—H53C | 109.5 |
C5—C6—H6A | 111.5 | H53A—C53—H53C | 109.5 |
C7—C6—H6A | 111.5 | H53B—C53—H53C | 109.5 |
C5—C6—H6B | 111.5 | C38—C54—H54A | 109.5 |
C7—C6—H6B | 111.5 | C38—C54—H54B | 109.5 |
H6A—C6—H6B | 109.3 | H54A—C54—H54B | 109.5 |
C8—C7—C6 | 103.11 (16) | C38—C54—H54C | 109.5 |
C8—C7—H7A | 111.1 | H54A—C54—H54C | 109.5 |
C6—C7—H7A | 111.1 | H54B—C54—H54C | 109.5 |
C8—C7—H7B | 111.1 | C38—C55—H55A | 109.5 |
C6—C7—H7B | 111.1 | C38—C55—H55B | 109.5 |
H7A—C7—H7B | 109.1 | H55A—C55—H55B | 109.5 |
O23—C8—C7 | 104.90 (15) | C38—C55—H55C | 109.5 |
O23—C8—H8A | 110.8 | H55A—C55—H55C | 109.5 |
C7—C8—H8A | 110.8 | H55B—C55—H55C | 109.5 |
O23—C8—H8B | 110.8 | C38—C56—H56A | 109.5 |
C7—C8—H8B | 110.8 | C38—C56—H56B | 109.5 |
H8A—C8—H8B | 108.8 | H56A—C56—H56B | 109.5 |
O11—C11—C12 | 113.48 (12) | C38—C56—H56C | 109.5 |
O11—C11—H11A | 108.9 | H56A—C56—H56C | 109.5 |
C12—C11—H11A | 108.9 | H56B—C56—H56C | 109.5 |
O11—C11—H11B | 108.9 | C47—C61—H61A | 109.5 |
C12—C11—H11B | 108.9 | C47—C61—H61B | 109.5 |
H11A—C11—H11B | 107.7 | H61A—C61—H61B | 109.5 |
C13—C12—C17 | 118.68 (15) | C47—C61—H61C | 109.5 |
C13—C12—C11 | 120.64 (14) | H61A—C61—H61C | 109.5 |
C17—C12—C11 | 120.67 (14) | H61B—C61—H61C | 109.5 |
C12—C13—C14 | 120.97 (17) | C47—C62—H62A | 109.5 |
C12—C13—H13 | 119.5 | C47—C62—H62B | 109.5 |
C14—C13—H13 | 119.5 | H62A—C62—H62B | 109.5 |
C15—C14—C13 | 119.76 (18) | C47—C62—H62C | 109.5 |
C15—C14—H14 | 120.1 | H62A—C62—H62C | 109.5 |
C13—C14—H14 | 120.1 | H62B—C62—H62C | 109.5 |
C14—C15—C16 | 119.80 (17) | C47—C63—H63A | 109.5 |
C14—C15—H15 | 120.1 | C47—C63—H63B | 109.5 |
C16—C15—H15 | 120.1 | H63A—C63—H63B | 109.5 |
C15—C16—C17 | 120.54 (17) | C47—C63—H63C | 109.5 |
C15—C16—H16 | 119.7 | H63A—C63—H63C | 109.5 |
C17—C16—H16 | 119.7 | H63B—C63—H63C | 109.5 |
C16—C17—C12 | 120.24 (17) | C48—C64—H64A | 109.5 |
C16—C17—H17 | 119.9 | C48—C64—H64B | 109.5 |
C12—C17—H17 | 119.9 | H64A—C64—H64B | 109.5 |
O21—C21—C22 | 116.27 (14) | C48—C64—H64C | 109.5 |
O21—C21—H21A | 108.2 | H64A—C64—H64C | 109.5 |
C22—C21—H21A | 108.2 | H64B—C64—H64C | 109.5 |
O21—C21—H21B | 108.2 | C48—C65—H65A | 109.5 |
C22—C21—H21B | 108.2 | C48—C65—H65B | 109.5 |
H21A—C21—H21B | 107.4 | H65A—C65—H65B | 109.5 |
C27—C22—C23 | 118.30 (17) | C48—C65—H65C | 109.5 |
C27—C22—C21 | 123.79 (15) | H65A—C65—H65C | 109.5 |
C23—C22—C21 | 117.91 (16) | H65B—C65—H65C | 109.5 |
C24—C23—C22 | 120.4 (2) | C48—C66—H66A | 109.5 |
C24—C23—H23 | 119.8 | C48—C66—H66B | 109.5 |
C22—C23—H23 | 119.8 | H66A—C66—H66B | 109.5 |
C25—C24—C23 | 120.77 (19) | C48—C66—H66C | 109.5 |
C25—C24—H24 | 119.6 | H66A—C66—H66C | 109.5 |
C23—C24—H24 | 119.6 | H66B—C66—H66C | 109.5 |
C26—C25—C24 | 119.13 (19) | ||
O11—Mg2—O22—C41 | −140.5 (3) | C31—C32—C33—C34 | 0.0 (2) |
O21—Mg2—O22—C41 | 114.1 (3) | C37—C32—C33—C34 | 179.75 (14) |
O23—Mg2—O22—C41 | −18.5 (3) | C32—C33—C34—C35 | −1.8 (2) |
Mg1—Mg2—O22—C41 | 167.8 (3) | C32—C33—C34—C39 | 178.81 (15) |
C1B—O13—C2A—C3A | 151.3 (13) | C33—C34—C35—C36 | 1.4 (2) |
C1A—O13—C2A—C3A | 134.1 (13) | C39—C34—C35—C36 | −179.18 (14) |
C2B—O13—C2A—C3A | 45.6 (5) | C34—C35—C36—C31 | 0.7 (2) |
Mg1—O13—C2A—C3A | −58.8 (4) | C34—C35—C36—C38 | −179.98 (14) |
C4—O14—C3A—C2A | −171.3 (4) | O12—C31—C36—C35 | 177.38 (13) |
C3B—O14—C3A—C2A | 64.9 (13) | C32—C31—C36—C35 | −2.4 (2) |
Mg1—O14—C3A—C2A | −20.3 (5) | O12—C31—C36—C38 | −1.9 (2) |
O13—C2A—C3A—O14 | 49.1 (5) | C32—C31—C36—C38 | 178.26 (13) |
C2A—O13—C2B—C3B | −62.1 (6) | C33—C32—C37—C52 | −122.89 (15) |
C1B—O13—C2B—C3B | −150.1 (11) | C31—C32—C37—C52 | 56.82 (18) |
C1A—O13—C2B—C3B | −170.0 (12) | C33—C32—C37—C53 | 115.47 (15) |
Mg1—O13—C2B—C3B | 28.1 (4) | C31—C32—C37—C53 | −64.82 (19) |
C4—O14—C3B—C2B | −113.1 (4) | C33—C32—C37—C51 | −4.3 (2) |
C3A—O14—C3B—C2B | −48.0 (13) | C31—C32—C37—C51 | 175.43 (14) |
Mg1—O14—C3B—C2B | 57.1 (4) | C35—C36—C38—C55 | 3.4 (2) |
O13—C2B—C3B—O14 | −54.1 (5) | C31—C36—C38—C55 | −177.30 (14) |
C8—O23—C5—C6 | 14.77 (19) | C35—C36—C38—C56 | 122.60 (15) |
Mg2—O23—C5—C6 | −162.99 (12) | C31—C36—C38—C56 | −58.08 (18) |
O23—C5—C6—C7 | −33.7 (2) | C35—C36—C38—C54 | −116.15 (16) |
C5—C6—C7—C8 | 40.0 (2) | C31—C36—C38—C54 | 63.18 (19) |
C5—O23—C8—C7 | 10.7 (2) | Mg2—O22—C41—C46 | −82.3 (3) |
Mg2—O23—C8—C7 | −171.65 (13) | Mg2—O22—C41—C42 | 98.3 (3) |
C6—C7—C8—O23 | −31.6 (2) | O22—C41—C42—C43 | −173.45 (14) |
Mg2—O11—C11—C12 | 88.34 (15) | C46—C41—C42—C43 | 7.2 (2) |
Mg1—O11—C11—C12 | −101.75 (14) | O22—C41—C42—C47 | 7.6 (2) |
O11—C11—C12—C13 | −128.61 (15) | C46—C41—C42—C47 | −171.82 (14) |
O11—C11—C12—C17 | 51.83 (19) | C41—C42—C43—C44 | −3.1 (2) |
C17—C12—C13—C14 | −0.2 (3) | C47—C42—C43—C44 | 175.89 (15) |
C11—C12—C13—C14 | −179.78 (16) | C42—C43—C44—C45 | −2.1 (2) |
C12—C13—C14—C15 | −0.4 (3) | C42—C43—C44—C49 | 179.25 (16) |
C13—C14—C15—C16 | 0.3 (3) | C43—C44—C45—C46 | 3.3 (2) |
C14—C15—C16—C17 | 0.5 (3) | C49—C44—C45—C46 | −178.07 (16) |
C15—C16—C17—C12 | −1.2 (3) | C44—C45—C46—C41 | 0.8 (2) |
C13—C12—C17—C16 | 1.0 (2) | C44—C45—C46—C48 | −179.20 (15) |
C11—C12—C17—C16 | −179.43 (15) | O22—C41—C46—C45 | 174.55 (14) |
Mg2—O21—C21—C22 | −70.13 (18) | C42—C41—C46—C45 | −6.1 (2) |
Mg1—O21—C21—C22 | 129.93 (12) | O22—C41—C46—C48 | −5.4 (2) |
O21—C21—C22—C27 | 0.5 (2) | C42—C41—C46—C48 | 173.97 (14) |
O21—C21—C22—C23 | −179.63 (14) | C43—C42—C47—C61 | 111.45 (16) |
C27—C22—C23—C24 | −0.1 (3) | C41—C42—C47—C61 | −69.58 (19) |
C21—C22—C23—C24 | −179.89 (17) | C43—C42—C47—C63 | −125.61 (16) |
C22—C23—C24—C25 | −0.2 (3) | C41—C42—C47—C63 | 53.37 (19) |
C23—C24—C25—C26 | 0.4 (3) | C43—C42—C47—C62 | −7.2 (2) |
C24—C25—C26—C27 | −0.3 (3) | C41—C42—C47—C62 | 171.79 (15) |
C23—C22—C27—C26 | 0.2 (3) | C45—C46—C48—C65 | 124.55 (16) |
C21—C22—C27—C26 | 179.98 (16) | C41—C46—C48—C65 | −55.48 (19) |
C25—C26—C27—C22 | 0.0 (3) | C45—C46—C48—C64 | 5.1 (2) |
O12—C31—C32—C33 | −177.71 (13) | C41—C46—C48—C64 | −174.89 (15) |
C36—C31—C32—C33 | 2.1 (2) | C45—C46—C48—C66 | −112.80 (16) |
O12—C31—C32—C37 | 2.6 (2) | C41—C46—C48—C66 | 67.16 (19) |
C36—C31—C32—C37 | −177.64 (13) |
[Mg3O4(C7H7O)4(C15H23O)2(C4H8O)2] | F(000) = 2344 |
Mr = 1084.30 | Dx = 1.155 Mg m−3 |
Monoclinic, C2/c | Mo Kα radiation, λ = 0.71073 Å |
a = 23.1969 (17) Å | Cell parameters from 8057 reflections |
b = 11.2068 (8) Å | θ = 2.8–30.2° |
c = 24.3880 (17) Å | µ = 0.10 mm−1 |
β = 100.344 (1)° | T = 150 K |
V = 6236.9 (8) Å3 | Prism, colourless |
Z = 4 | 0.45 × 0.25 × 0.20 mm |
Bruker SMART APEXII area-detector diffractometer | 8299 independent reflections |
Radiation source: fine-focus sealed tube | 6086 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.028 |
ω scans | θmax = 29.0°, θmin = 2.1° |
Absorption correction: multi-scan (SADABS; Sheldrick, 1997) | h = −31→31 |
Tmin = 0.676, Tmax = 0.746 | k = −15→15 |
33975 measured reflections | l = −32→33 |
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)] = 0.049 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.144 | H-atom parameters constrained |
S = 1.02 | w = 1/[σ2(Fo2) + (0.0713P)2 + 3.5524P] where P = (Fo2 + 2Fc2)/3 |
8299 reflections | (Δ/σ)max = 0.001 |
398 parameters | Δρmax = 0.43 e Å−3 |
72 restraints | Δρmin = −0.30 e Å−3 |
Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Mg1 | 0.41987 (2) | 0.40278 (4) | 0.33096 (2) | 0.02854 (12) | |
Mg2 | 0.5000 | 0.42428 (6) | 0.2500 | 0.02750 (15) | |
O1 | 0.35234 (4) | 0.45465 (10) | 0.35300 (4) | 0.0368 (2) | |
C11 | 0.31398 (6) | 0.44795 (14) | 0.38772 (6) | 0.0321 (3) | |
C12 | 0.26859 (6) | 0.36135 (16) | 0.37923 (6) | 0.0375 (3) | |
C13 | 0.23303 (7) | 0.35077 (17) | 0.41968 (7) | 0.0437 (4) | |
H13 | 0.2034 | 0.2913 | 0.4148 | 0.052* | |
C14 | 0.23908 (7) | 0.42280 (16) | 0.46642 (6) | 0.0395 (4) | |
C15 | 0.28067 (7) | 0.51182 (16) | 0.47174 (6) | 0.0385 (3) | |
H15 | 0.2843 | 0.5639 | 0.5029 | 0.046* | |
C16 | 0.31772 (6) | 0.52872 (14) | 0.43326 (6) | 0.0360 (3) | |
C17 | 0.25651 (7) | 0.28452 (19) | 0.32624 (7) | 0.0518 (5) | |
C18 | 0.35974 (8) | 0.63597 (17) | 0.43946 (8) | 0.0507 (4) | |
C19 | 0.19903 (8) | 0.4097 (2) | 0.50883 (8) | 0.0548 (5) | |
H19A | 0.2189 | 0.4402 | 0.5450 | 0.082* | |
H19B | 0.1894 | 0.3253 | 0.5125 | 0.082* | |
H19C | 0.1629 | 0.4551 | 0.4964 | 0.082* | |
C1 | 0.20028 (10) | 0.2093 (3) | 0.32330 (10) | 0.0802 (8) | |
H1A | 0.1671 | 0.2621 | 0.3255 | 0.120* | |
H1B | 0.2053 | 0.1529 | 0.3545 | 0.120* | |
H1C | 0.1927 | 0.1651 | 0.2881 | 0.120* | |
C2 | 0.24745 (9) | 0.3641 (2) | 0.27421 (8) | 0.0672 (6) | |
H2A | 0.2125 | 0.4137 | 0.2735 | 0.101* | |
H2B | 0.2423 | 0.3140 | 0.2408 | 0.101* | |
H2C | 0.2818 | 0.4155 | 0.2751 | 0.101* | |
C3 | 0.30646 (9) | 0.19468 (18) | 0.32452 (9) | 0.0591 (5) | |
H3A | 0.2971 | 0.1459 | 0.2908 | 0.089* | |
H3B | 0.3109 | 0.1430 | 0.3574 | 0.089* | |
H3C | 0.3431 | 0.2380 | 0.3243 | 0.089* | |
C4 | 0.35066 (11) | 0.7190 (2) | 0.48756 (11) | 0.0753 (7) | |
H4A | 0.3591 | 0.6752 | 0.5229 | 0.113* | |
H4B | 0.3100 | 0.7471 | 0.4812 | 0.113* | |
H4C | 0.3771 | 0.7876 | 0.4892 | 0.113* | |
C5 | 0.34763 (10) | 0.71137 (19) | 0.38629 (11) | 0.0675 (6) | |
H5A | 0.3510 | 0.6613 | 0.3541 | 0.101* | |
H5B | 0.3761 | 0.7766 | 0.3891 | 0.101* | |
H5C | 0.3080 | 0.7445 | 0.3816 | 0.101* | |
C6 | 0.42381 (8) | 0.5953 (2) | 0.45219 (9) | 0.0574 (5) | |
H6A | 0.4314 | 0.5406 | 0.4229 | 0.086* | |
H6B | 0.4314 | 0.5542 | 0.4883 | 0.086* | |
H6C | 0.4496 | 0.6649 | 0.4535 | 0.086* | |
O2 | 0.48696 (4) | 0.50074 (9) | 0.31832 (4) | 0.0349 (2) | |
C21 | 0.51192 (7) | 0.59821 (13) | 0.34654 (6) | 0.0348 (3) | |
C22 | 0.48993 (8) | 0.71135 (15) | 0.33150 (7) | 0.0443 (4) | |
C23 | 0.51822 (10) | 0.80854 (17) | 0.36060 (9) | 0.0573 (5) | |
H23 | 0.5044 | 0.8868 | 0.3506 | 0.069* | |
C24 | 0.56521 (10) | 0.79461 (19) | 0.40307 (9) | 0.0606 (6) | |
H24 | 0.5836 | 0.8626 | 0.4219 | 0.073* | |
C25 | 0.58562 (8) | 0.68262 (19) | 0.41829 (8) | 0.0513 (5) | |
H25 | 0.6180 | 0.6726 | 0.4479 | 0.062* | |
C26 | 0.55897 (7) | 0.58396 (16) | 0.39039 (7) | 0.0402 (4) | |
H26 | 0.5728 | 0.5062 | 0.4012 | 0.048* | |
C27 | 0.43842 (10) | 0.7265 (2) | 0.28539 (8) | 0.0616 (5) | |
H27A | 0.4078 | 0.6694 | 0.2903 | 0.092* | |
H27B | 0.4506 | 0.7122 | 0.2495 | 0.092* | |
H27C | 0.4232 | 0.8079 | 0.2862 | 0.092* | |
O3 | 0.43020 (4) | 0.33412 (9) | 0.25932 (4) | 0.0326 (2) | |
C31A | 0.39423 (12) | 0.2831 (2) | 0.21716 (9) | 0.0380 (9) | 0.537 (4) |
C32A | 0.38973 (12) | 0.1603 (2) | 0.20943 (11) | 0.0553 (10) | 0.537 (4) |
C33A | 0.35263 (15) | 0.1140 (2) | 0.16321 (13) | 0.0777 (13) | 0.537 (4) |
H33A | 0.3496 | 0.0301 | 0.1579 | 0.093* | 0.537 (4) |
C34A | 0.32003 (14) | 0.1905 (3) | 0.12473 (10) | 0.0894 (15) | 0.537 (4) |
H34A | 0.2947 | 0.1588 | 0.0931 | 0.107* | 0.537 (4) |
C35A | 0.32452 (12) | 0.3132 (3) | 0.13246 (10) | 0.0770 (13) | 0.537 (4) |
H35A | 0.3022 | 0.3655 | 0.1062 | 0.092* | 0.537 (4) |
C36A | 0.36162 (12) | 0.3595 (2) | 0.17868 (11) | 0.0501 (10) | 0.537 (4) |
H36A | 0.3647 | 0.4434 | 0.1840 | 0.060* | 0.537 (4) |
C37A | 0.4212 (2) | 0.0773 (4) | 0.2516 (2) | 0.0765 (16) | 0.537 (4) |
H37A | 0.4236 | −0.0015 | 0.2348 | 0.115* | 0.537 (4) |
H37B | 0.4001 | 0.0709 | 0.2829 | 0.115* | 0.537 (4) |
H37C | 0.4609 | 0.1075 | 0.2651 | 0.115* | 0.537 (4) |
C31B | 0.40110 (14) | 0.2520 (2) | 0.22247 (12) | 0.0353 (10) | 0.463 (4) |
C32B | 0.35930 (12) | 0.2811 (2) | 0.17609 (12) | 0.0466 (10) | 0.463 (4) |
C33B | 0.33457 (14) | 0.1921 (3) | 0.13960 (11) | 0.0682 (13) | 0.463 (4) |
H33B | 0.3060 | 0.2120 | 0.1079 | 0.082* | 0.463 (4) |
C34B | 0.35165 (17) | 0.0740 (3) | 0.14949 (14) | 0.0790 (15) | 0.463 (4) |
H34B | 0.3347 | 0.0132 | 0.1245 | 0.095* | 0.463 (4) |
C35B | 0.39345 (16) | 0.0449 (2) | 0.19587 (14) | 0.0698 (13) | 0.463 (4) |
H35B | 0.4051 | −0.0358 | 0.2026 | 0.084* | 0.463 (4) |
C36B | 0.41817 (14) | 0.1339 (3) | 0.23236 (12) | 0.0503 (10) | 0.463 (4) |
H36B | 0.4467 | 0.1140 | 0.2641 | 0.060* | 0.463 (4) |
C37B | 0.3389 (2) | 0.4050 (5) | 0.1664 (3) | 0.0708 (18) | 0.463 (4) |
H37D | 0.3093 | 0.4088 | 0.1323 | 0.106* | 0.463 (4) |
H37E | 0.3721 | 0.4563 | 0.1624 | 0.106* | 0.463 (4) |
H37F | 0.3217 | 0.4323 | 0.1981 | 0.106* | 0.463 (4) |
O4 | 0.45722 (5) | 0.28849 (11) | 0.39011 (4) | 0.0394 (3) | |
C41 | 0.43399 (9) | 0.2524 (2) | 0.43896 (8) | 0.0563 (5) | |
H41A | 0.3906 | 0.2519 | 0.4310 | 0.068* | |
H41B | 0.4475 | 0.3070 | 0.4706 | 0.068* | |
C42 | 0.45724 (14) | 0.1306 (3) | 0.45167 (13) | 0.0978 (10) | |
H42A | 0.4675 | 0.1186 | 0.4925 | 0.117* | |
H42B | 0.4276 | 0.0702 | 0.4361 | 0.117* | |
C43 | 0.50903 (12) | 0.1193 (2) | 0.42639 (12) | 0.0784 (7) | |
H43A | 0.5067 | 0.0459 | 0.4035 | 0.094* | |
H43B | 0.5446 | 0.1148 | 0.4556 | 0.094* | |
C44 | 0.51146 (9) | 0.2257 (2) | 0.39112 (9) | 0.0595 (5) | |
H44A | 0.5451 | 0.2768 | 0.4070 | 0.071* | |
H44B | 0.5157 | 0.2018 | 0.3530 | 0.071* |
U11 | U22 | U33 | U12 | U13 | U23 | |
Mg1 | 0.0266 (2) | 0.0353 (3) | 0.0265 (2) | −0.00258 (18) | 0.01210 (17) | −0.00349 (18) |
Mg2 | 0.0275 (3) | 0.0310 (3) | 0.0269 (3) | 0.000 | 0.0129 (2) | 0.000 |
O1 | 0.0291 (5) | 0.0504 (6) | 0.0349 (5) | 0.0006 (4) | 0.0164 (4) | −0.0025 (5) |
C11 | 0.0250 (6) | 0.0454 (8) | 0.0277 (7) | 0.0049 (6) | 0.0100 (5) | 0.0022 (6) |
C12 | 0.0285 (7) | 0.0544 (9) | 0.0316 (7) | −0.0011 (6) | 0.0110 (6) | −0.0047 (7) |
C13 | 0.0340 (8) | 0.0598 (10) | 0.0410 (8) | −0.0085 (7) | 0.0173 (7) | −0.0043 (8) |
C14 | 0.0326 (7) | 0.0589 (10) | 0.0301 (7) | 0.0036 (7) | 0.0137 (6) | 0.0018 (7) |
C15 | 0.0326 (7) | 0.0544 (9) | 0.0305 (7) | 0.0054 (7) | 0.0106 (6) | −0.0049 (7) |
C16 | 0.0288 (7) | 0.0464 (8) | 0.0347 (7) | 0.0046 (6) | 0.0107 (6) | −0.0020 (6) |
C17 | 0.0355 (8) | 0.0808 (13) | 0.0433 (9) | −0.0179 (8) | 0.0183 (7) | −0.0227 (9) |
C18 | 0.0457 (9) | 0.0541 (10) | 0.0588 (11) | −0.0081 (8) | 0.0266 (8) | −0.0180 (9) |
C19 | 0.0500 (10) | 0.0800 (14) | 0.0414 (9) | −0.0076 (9) | 0.0271 (8) | −0.0042 (9) |
C1 | 0.0527 (12) | 0.124 (2) | 0.0722 (14) | −0.0433 (13) | 0.0320 (11) | −0.0521 (14) |
C2 | 0.0497 (11) | 0.1186 (19) | 0.0336 (9) | −0.0038 (12) | 0.0080 (8) | −0.0161 (11) |
C3 | 0.0558 (11) | 0.0623 (12) | 0.0673 (12) | −0.0198 (9) | 0.0333 (10) | −0.0280 (10) |
C4 | 0.0690 (14) | 0.0731 (15) | 0.0951 (17) | −0.0214 (11) | 0.0457 (13) | −0.0436 (13) |
C5 | 0.0726 (14) | 0.0480 (11) | 0.0921 (17) | −0.0023 (10) | 0.0425 (13) | 0.0020 (11) |
C6 | 0.0403 (9) | 0.0768 (13) | 0.0597 (11) | −0.0151 (9) | 0.0210 (8) | −0.0263 (10) |
O2 | 0.0353 (5) | 0.0374 (5) | 0.0359 (5) | −0.0099 (4) | 0.0171 (4) | −0.0110 (4) |
C21 | 0.0377 (8) | 0.0379 (8) | 0.0338 (7) | −0.0095 (6) | 0.0204 (6) | −0.0091 (6) |
C22 | 0.0550 (10) | 0.0437 (9) | 0.0386 (8) | −0.0004 (7) | 0.0200 (7) | −0.0047 (7) |
C23 | 0.0838 (15) | 0.0370 (9) | 0.0574 (11) | −0.0065 (9) | 0.0297 (11) | −0.0103 (8) |
C24 | 0.0725 (14) | 0.0567 (12) | 0.0583 (12) | −0.0258 (10) | 0.0274 (10) | −0.0268 (10) |
C25 | 0.0432 (9) | 0.0722 (13) | 0.0416 (9) | −0.0172 (9) | 0.0164 (7) | −0.0164 (9) |
C26 | 0.0369 (8) | 0.0488 (9) | 0.0392 (8) | −0.0064 (7) | 0.0187 (7) | −0.0042 (7) |
C27 | 0.0722 (13) | 0.0678 (13) | 0.0463 (10) | 0.0162 (11) | 0.0145 (9) | 0.0022 (9) |
O3 | 0.0325 (5) | 0.0396 (5) | 0.0286 (5) | −0.0088 (4) | 0.0133 (4) | −0.0082 (4) |
C31A | 0.0339 (17) | 0.0557 (19) | 0.0302 (17) | −0.0178 (15) | 0.0211 (14) | −0.0090 (14) |
C32A | 0.056 (2) | 0.066 (2) | 0.0532 (19) | −0.0331 (17) | 0.0358 (16) | −0.0255 (17) |
C33A | 0.073 (2) | 0.108 (3) | 0.063 (2) | −0.059 (2) | 0.0419 (19) | −0.048 (2) |
C34A | 0.068 (2) | 0.147 (4) | 0.058 (2) | −0.059 (2) | 0.0249 (19) | −0.039 (2) |
C35A | 0.0507 (19) | 0.139 (3) | 0.0408 (18) | −0.023 (2) | 0.0083 (15) | −0.008 (2) |
C36A | 0.0323 (17) | 0.090 (3) | 0.0303 (15) | −0.0107 (18) | 0.0113 (13) | −0.0021 (18) |
C37A | 0.083 (3) | 0.042 (2) | 0.119 (4) | −0.002 (2) | 0.059 (3) | 0.000 (2) |
C31B | 0.0314 (18) | 0.047 (2) | 0.0310 (18) | −0.0145 (15) | 0.0150 (14) | −0.0154 (15) |
C32B | 0.0333 (16) | 0.076 (2) | 0.0338 (17) | −0.0198 (18) | 0.0151 (14) | −0.0112 (18) |
C33B | 0.047 (2) | 0.113 (3) | 0.047 (2) | −0.040 (2) | 0.0162 (19) | −0.030 (2) |
C34B | 0.081 (3) | 0.100 (3) | 0.065 (3) | −0.045 (3) | 0.035 (2) | −0.042 (2) |
C35B | 0.084 (3) | 0.058 (2) | 0.079 (3) | −0.023 (2) | 0.045 (2) | −0.023 (2) |
C36B | 0.062 (2) | 0.044 (2) | 0.052 (2) | −0.015 (2) | 0.0288 (19) | −0.0097 (18) |
C37B | 0.042 (3) | 0.099 (4) | 0.079 (4) | 0.013 (3) | 0.029 (3) | 0.038 (3) |
O4 | 0.0365 (6) | 0.0528 (7) | 0.0327 (5) | 0.0078 (5) | 0.0163 (4) | 0.0074 (5) |
C41 | 0.0592 (11) | 0.0761 (13) | 0.0405 (9) | 0.0180 (10) | 0.0275 (8) | 0.0190 (9) |
C42 | 0.115 (2) | 0.0818 (17) | 0.116 (2) | 0.0388 (16) | 0.0722 (19) | 0.0542 (17) |
C43 | 0.0900 (17) | 0.0507 (12) | 0.1009 (19) | 0.0234 (12) | 0.0344 (15) | 0.0118 (12) |
C44 | 0.0469 (10) | 0.0826 (14) | 0.0538 (11) | 0.0262 (10) | 0.0222 (8) | 0.0183 (10) |
Mg1—O1 | 1.8394 (11) | C23—C24 | 1.371 (3) |
Mg1—O3 | 1.9627 (10) | C23—H23 | 0.9500 |
Mg1—O2 | 1.9733 (11) | C24—C25 | 1.369 (3) |
Mg1—O4 | 2.0058 (12) | C24—H24 | 0.9500 |
Mg1—Mg2 | 2.9545 (4) | C25—C26 | 1.384 (2) |
Mg2—O2i | 1.9451 (10) | C25—H25 | 0.9500 |
Mg2—O2 | 1.9451 (10) | C26—H26 | 0.9500 |
Mg2—O3 | 1.9561 (10) | C27—H27A | 0.9800 |
Mg2—O3i | 1.9561 (10) | C27—H27B | 0.9800 |
Mg2—Mg1i | 2.9544 (4) | C27—H27C | 0.9800 |
O1—C11 | 1.3360 (16) | O3—C31A | 1.331 (2) |
C11—C12 | 1.419 (2) | O3—C31B | 1.376 (2) |
C11—C16 | 1.423 (2) | C31A—C32A | 1.3900 |
C12—C13 | 1.400 (2) | C31A—C36A | 1.3900 |
C12—C17 | 1.536 (2) | C32A—C33A | 1.3900 |
C13—C14 | 1.383 (2) | C32A—C37A | 1.479 (6) |
C13—H13 | 0.9500 | C33A—C34A | 1.3900 |
C14—C15 | 1.378 (2) | C33A—H33A | 0.9500 |
C14—C19 | 1.517 (2) | C34A—C35A | 1.3900 |
C15—C16 | 1.395 (2) | C34A—H34A | 0.9500 |
C15—H15 | 0.9500 | C35A—C36A | 1.3900 |
C16—C18 | 1.538 (2) | C35A—H35A | 0.9500 |
C17—C2 | 1.535 (3) | C36A—H36A | 0.9500 |
C17—C3 | 1.541 (3) | C37A—H37A | 0.9800 |
C17—C1 | 1.544 (3) | C37A—H37B | 0.9800 |
C18—C5 | 1.531 (3) | C37A—H37C | 0.9800 |
C18—C6 | 1.532 (3) | C31B—C32B | 1.3900 |
C18—C4 | 1.541 (3) | C31B—C36B | 1.3900 |
C19—H19A | 0.9800 | C32B—C33B | 1.3900 |
C19—H19B | 0.9800 | C32B—C37B | 1.472 (6) |
C19—H19C | 0.9800 | C33B—C34B | 1.3900 |
C1—H1A | 0.9800 | C33B—H33B | 0.9500 |
C1—H1B | 0.9800 | C34B—C35B | 1.3900 |
C1—H1C | 0.9800 | C34B—H34B | 0.9500 |
C2—H2A | 0.9800 | C35B—C36B | 1.3900 |
C2—H2B | 0.9800 | C35B—H35B | 0.9500 |
C2—H2C | 0.9800 | C36B—H36B | 0.9500 |
C3—H3A | 0.9800 | C37B—H37D | 0.9800 |
C3—H3B | 0.9800 | C37B—H37E | 0.9800 |
C3—H3C | 0.9800 | C37B—H37F | 0.9800 |
C4—H4A | 0.9800 | O4—C44 | 1.438 (2) |
C4—H4B | 0.9800 | O4—C41 | 1.4502 (18) |
C4—H4C | 0.9800 | C41—C42 | 1.480 (3) |
C5—H5A | 0.9800 | C41—H41A | 0.9900 |
C5—H5B | 0.9800 | C41—H41B | 0.9900 |
C5—H5C | 0.9800 | C42—C43 | 1.451 (3) |
C6—H6A | 0.9800 | C42—H42A | 0.9900 |
C6—H6B | 0.9800 | C42—H42B | 0.9900 |
C6—H6C | 0.9800 | C43—C44 | 1.477 (3) |
O2—C21 | 1.3634 (17) | C43—H43A | 0.9900 |
C21—C22 | 1.391 (2) | C43—H43B | 0.9900 |
C21—C26 | 1.393 (2) | C44—H44A | 0.9900 |
C22—C23 | 1.398 (3) | C44—H44B | 0.9900 |
C22—C27 | 1.496 (3) | ||
O1—Mg1—O3 | 129.09 (5) | C22—C21—C26 | 120.42 (15) |
O1—Mg1—O2 | 127.35 (5) | C21—C22—C23 | 117.39 (17) |
O3—Mg1—O2 | 81.57 (4) | C21—C22—C27 | 120.47 (16) |
O1—Mg1—O4 | 105.79 (5) | C23—C22—C27 | 122.14 (18) |
O3—Mg1—O4 | 106.50 (5) | C24—C23—C22 | 122.14 (19) |
O2—Mg1—O4 | 102.52 (5) | C24—C23—H23 | 118.9 |
O1—Mg1—Mg2 | 147.20 (4) | C22—C23—H23 | 118.9 |
O3—Mg1—Mg2 | 40.98 (3) | C25—C24—C23 | 119.90 (17) |
O2—Mg1—Mg2 | 40.70 (3) | C25—C24—H24 | 120.0 |
O4—Mg1—Mg2 | 106.89 (3) | C23—C24—H24 | 120.0 |
O2i—Mg2—O2 | 127.72 (7) | C24—C25—C26 | 119.79 (18) |
O2i—Mg2—O3 | 125.91 (4) | C24—C25—H25 | 120.1 |
O2—Mg2—O3 | 82.46 (4) | C26—C25—H25 | 120.1 |
O2i—Mg2—O3i | 82.46 (4) | C25—C26—C21 | 120.32 (17) |
O2—Mg2—O3i | 125.90 (4) | C25—C26—H26 | 119.8 |
O3—Mg2—O3i | 117.80 (7) | C21—C26—H26 | 119.8 |
O2i—Mg2—Mg1i | 41.42 (3) | C22—C27—H27A | 109.5 |
O2—Mg2—Mg1i | 145.26 (4) | C22—C27—H27B | 109.5 |
O3—Mg2—Mg1i | 131.97 (4) | H27A—C27—H27B | 109.5 |
O3i—Mg2—Mg1i | 41.15 (3) | C22—C27—H27C | 109.5 |
O2i—Mg2—Mg1 | 145.26 (3) | H27A—C27—H27C | 109.5 |
O2—Mg2—Mg1 | 41.42 (3) | H27B—C27—H27C | 109.5 |
O3—Mg2—Mg1 | 41.15 (3) | C31A—O3—Mg2 | 123.32 (14) |
O3i—Mg2—Mg1 | 131.97 (4) | C31B—O3—Mg2 | 126.09 (16) |
Mg1i—Mg2—Mg1 | 170.64 (3) | C31A—O3—Mg1 | 134.11 (14) |
C11—O1—Mg1 | 150.07 (10) | C31B—O3—Mg1 | 136.03 (17) |
O1—C11—C12 | 120.47 (13) | Mg2—O3—Mg1 | 97.86 (4) |
O1—C11—C16 | 120.29 (14) | O3—C31A—C32A | 123.46 (19) |
C12—C11—C16 | 119.23 (13) | O3—C31A—C36A | 116.50 (19) |
C13—C12—C11 | 118.07 (14) | C32A—C31A—C36A | 120.0 |
C13—C12—C17 | 120.24 (14) | C31A—C32A—C33A | 120.0 |
C11—C12—C17 | 121.63 (13) | C31A—C32A—C37A | 120.8 (3) |
C14—C13—C12 | 123.08 (15) | C33A—C32A—C37A | 119.1 (3) |
C14—C13—H13 | 118.5 | C34A—C33A—C32A | 120.0 |
C12—C13—H13 | 118.5 | C34A—C33A—H33A | 120.0 |
C15—C14—C13 | 117.77 (14) | C32A—C33A—H33A | 120.0 |
C15—C14—C19 | 120.69 (15) | C33A—C34A—C35A | 120.0 |
C13—C14—C19 | 121.45 (16) | C33A—C34A—H34A | 120.0 |
C14—C15—C16 | 122.74 (15) | C35A—C34A—H34A | 120.0 |
C14—C15—H15 | 118.6 | C36A—C35A—C34A | 120.0 |
C16—C15—H15 | 118.6 | C36A—C35A—H35A | 120.0 |
C15—C16—C11 | 118.69 (14) | C34A—C35A—H35A | 120.0 |
C15—C16—C18 | 119.76 (14) | C35A—C36A—C31A | 120.0 |
C11—C16—C18 | 121.51 (13) | C35A—C36A—H36A | 120.0 |
C2—C17—C12 | 110.29 (17) | C31A—C36A—H36A | 120.0 |
C2—C17—C3 | 110.45 (15) | C32A—C37A—H37A | 109.5 |
C12—C17—C3 | 111.38 (15) | C32A—C37A—H37B | 109.5 |
C2—C17—C1 | 106.86 (18) | H37A—C37A—H37B | 109.5 |
C12—C17—C1 | 111.73 (14) | C32A—C37A—H37C | 109.5 |
C3—C17—C1 | 105.97 (18) | H37A—C37A—H37C | 109.5 |
C5—C18—C6 | 111.09 (16) | H37B—C37A—H37C | 109.5 |
C5—C18—C16 | 109.36 (16) | O3—C31B—C32B | 124.3 (2) |
C6—C18—C16 | 111.21 (16) | O3—C31B—C36B | 115.6 (2) |
C5—C18—C4 | 106.38 (18) | C32B—C31B—C36B | 120.0 |
C6—C18—C4 | 106.60 (17) | C31B—C32B—C33B | 120.0 |
C16—C18—C4 | 112.08 (14) | C31B—C32B—C37B | 120.6 (3) |
C14—C19—H19A | 109.5 | C33B—C32B—C37B | 119.4 (3) |
C14—C19—H19B | 109.5 | C32B—C33B—C34B | 120.0 |
H19A—C19—H19B | 109.5 | C32B—C33B—H33B | 120.0 |
C14—C19—H19C | 109.5 | C34B—C33B—H33B | 120.0 |
H19A—C19—H19C | 109.5 | C35B—C34B—C33B | 120.0 |
H19B—C19—H19C | 109.5 | C35B—C34B—H34B | 120.0 |
C17—C1—H1A | 109.5 | C33B—C34B—H34B | 120.0 |
C17—C1—H1B | 109.5 | C34B—C35B—C36B | 120.0 |
H1A—C1—H1B | 109.5 | C34B—C35B—H35B | 120.0 |
C17—C1—H1C | 109.5 | C36B—C35B—H35B | 120.0 |
H1A—C1—H1C | 109.5 | C35B—C36B—C31B | 120.0 |
H1B—C1—H1C | 109.5 | C35B—C36B—H36B | 120.0 |
C17—C2—H2A | 109.5 | C31B—C36B—H36B | 120.0 |
C17—C2—H2B | 109.5 | C32B—C37B—H37D | 109.5 |
H2A—C2—H2B | 109.5 | C32B—C37B—H37E | 109.5 |
C17—C2—H2C | 109.5 | H37D—C37B—H37E | 109.5 |
H2A—C2—H2C | 109.5 | C32B—C37B—H37F | 109.5 |
H2B—C2—H2C | 109.5 | H37D—C37B—H37F | 109.5 |
C17—C3—H3A | 109.5 | H37E—C37B—H37F | 109.5 |
C17—C3—H3B | 109.5 | C44—O4—C41 | 107.61 (13) |
H3A—C3—H3B | 109.5 | C44—O4—Mg1 | 126.03 (10) |
C17—C3—H3C | 109.5 | C41—O4—Mg1 | 126.35 (10) |
H3A—C3—H3C | 109.5 | O4—C41—C42 | 104.72 (16) |
H3B—C3—H3C | 109.5 | O4—C41—H41A | 110.8 |
C18—C4—H4A | 109.5 | C42—C41—H41A | 110.8 |
C18—C4—H4B | 109.5 | O4—C41—H41B | 110.8 |
H4A—C4—H4B | 109.5 | C42—C41—H41B | 110.8 |
C18—C4—H4C | 109.5 | H41A—C41—H41B | 108.9 |
H4A—C4—H4C | 109.5 | C43—C42—C41 | 106.82 (19) |
H4B—C4—H4C | 109.5 | C43—C42—H42A | 110.4 |
C18—C5—H5A | 109.5 | C41—C42—H42A | 110.4 |
C18—C5—H5B | 109.5 | C43—C42—H42B | 110.4 |
H5A—C5—H5B | 109.5 | C41—C42—H42B | 110.4 |
C18—C5—H5C | 109.5 | H42A—C42—H42B | 108.6 |
H5A—C5—H5C | 109.5 | C42—C43—C44 | 107.37 (18) |
H5B—C5—H5C | 109.5 | C42—C43—H43A | 110.2 |
C18—C6—H6A | 109.5 | C44—C43—H43A | 110.2 |
C18—C6—H6B | 109.5 | C42—C43—H43B | 110.2 |
H6A—C6—H6B | 109.5 | C44—C43—H43B | 110.2 |
C18—C6—H6C | 109.5 | H43A—C43—H43B | 108.5 |
H6A—C6—H6C | 109.5 | O4—C44—C43 | 106.26 (16) |
H6B—C6—H6C | 109.5 | O4—C44—H44A | 110.5 |
C21—O2—Mg2 | 131.91 (9) | C43—C44—H44A | 110.5 |
C21—O2—Mg1 | 129.97 (8) | O4—C44—H44B | 110.5 |
Mg2—O2—Mg1 | 97.88 (5) | C43—C44—H44B | 110.5 |
O2—C21—C22 | 119.66 (15) | H44A—C44—H44B | 108.7 |
O2—C21—C26 | 119.92 (14) | ||
O3—Mg1—O1—C11 | 120.6 (2) | C23—C24—C25—C26 | 0.5 (3) |
O2—Mg1—O1—C11 | −126.9 (2) | C24—C25—C26—C21 | 0.7 (2) |
O4—Mg1—O1—C11 | −7.0 (2) | O2—C21—C26—C25 | 178.24 (13) |
Mg2—Mg1—O1—C11 | 178.28 (17) | C22—C21—C26—C25 | −2.2 (2) |
Mg1—O1—C11—C12 | −83.4 (2) | C31B—O3—C31A—C32A | 4.6 (8) |
Mg1—O1—C11—C16 | 97.5 (2) | Mg2—O3—C31A—C32A | 109.80 (19) |
O1—C11—C12—C13 | 174.09 (15) | Mg1—O3—C31A—C32A | −100.3 (2) |
C16—C11—C12—C13 | −6.7 (2) | C31B—O3—C31A—C36A | −173.1 (10) |
O1—C11—C12—C17 | −8.5 (2) | Mg2—O3—C31A—C36A | −68.0 (2) |
C16—C11—C12—C17 | 170.66 (15) | Mg1—O3—C31A—C36A | 82.0 (2) |
C11—C12—C13—C14 | 1.9 (3) | O3—C31A—C32A—C33A | −177.7 (3) |
C17—C12—C13—C14 | −175.51 (17) | C36A—C31A—C32A—C33A | 0.0 |
C12—C13—C14—C15 | 2.6 (3) | O3—C31A—C32A—C37A | 6.1 (3) |
C12—C13—C14—C19 | 179.05 (17) | C36A—C31A—C32A—C37A | −176.2 (3) |
C13—C14—C15—C16 | −2.4 (3) | C31A—C32A—C33A—C34A | 0.0 |
C19—C14—C15—C16 | −178.79 (16) | C37A—C32A—C33A—C34A | 176.3 (3) |
C14—C15—C16—C11 | −2.4 (2) | C32A—C33A—C34A—C35A | 0.0 |
C14—C15—C16—C18 | 175.19 (16) | C33A—C34A—C35A—C36A | 0.0 |
O1—C11—C16—C15 | −173.80 (14) | C34A—C35A—C36A—C31A | 0.0 |
C12—C11—C16—C15 | 7.0 (2) | O3—C31A—C36A—C35A | 177.8 (3) |
O1—C11—C16—C18 | 8.6 (2) | C32A—C31A—C36A—C35A | 0.0 |
C12—C11—C16—C18 | −170.57 (15) | C31A—O3—C31B—C32B | 2.9 (7) |
C13—C12—C17—C2 | 123.46 (18) | Mg2—O3—C31B—C32B | −83.4 (3) |
C11—C12—C17—C2 | −53.9 (2) | Mg1—O3—C31B—C32B | 94.8 (3) |
C13—C12—C17—C3 | −113.53 (18) | C31A—O3—C31B—C36B | 179.6 (10) |
C11—C12—C17—C3 | 69.1 (2) | Mg2—O3—C31B—C36B | 93.2 (2) |
C13—C12—C17—C1 | 4.8 (3) | Mg1—O3—C31B—C36B | −88.5 (2) |
C11—C12—C17—C1 | −172.56 (19) | O3—C31B—C32B—C33B | 176.5 (3) |
C15—C16—C18—C5 | −122.40 (17) | C36B—C31B—C32B—C33B | 0.0 |
C11—C16—C18—C5 | 55.2 (2) | O3—C31B—C32B—C37B | −6.2 (4) |
C15—C16—C18—C6 | 114.55 (17) | C36B—C31B—C32B—C37B | 177.3 (3) |
C11—C16—C18—C6 | −67.9 (2) | C31B—C32B—C33B—C34B | 0.0 |
C15—C16—C18—C4 | −4.7 (3) | C37B—C32B—C33B—C34B | −177.4 (3) |
C11—C16—C18—C4 | 172.90 (18) | C32B—C33B—C34B—C35B | 0.0 |
Mg2—O2—C21—C22 | 85.69 (17) | C33B—C34B—C35B—C36B | 0.0 |
Mg1—O2—C21—C22 | −87.27 (16) | C34B—C35B—C36B—C31B | 0.0 |
Mg2—O2—C21—C26 | −94.72 (16) | O3—C31B—C36B—C35B | −176.8 (3) |
Mg1—O2—C21—C26 | 92.32 (16) | C32B—C31B—C36B—C35B | 0.0 |
O2—C21—C22—C23 | −178.08 (14) | C44—O4—C41—C42 | −27.6 (3) |
C26—C21—C22—C23 | 2.3 (2) | Mg1—O4—C41—C42 | 151.27 (18) |
O2—C21—C22—C27 | 1.2 (2) | O4—C41—C42—C43 | 22.3 (3) |
C26—C21—C22—C27 | −178.40 (15) | C41—C42—C43—C44 | −9.0 (4) |
C21—C22—C23—C24 | −1.1 (3) | C41—O4—C44—C43 | 22.3 (2) |
C27—C22—C23—C24 | 179.62 (18) | Mg1—O4—C44—C43 | −156.66 (15) |
C22—C23—C24—C25 | −0.3 (3) | C42—C43—C44—O4 | −7.9 (3) |
Symmetry code: (i) −x+1, y, −z+1/2. |
[Mg4(C2H6NO)6(C15H23O)2] | F(000) = 976 |
Mr = 896.37 | Dx = 1.201 Mg m−3 |
Monoclinic, P21/c | Mo Kα radiation, λ = 0.71073 Å |
a = 8.9590 (5) Å | Cell parameters from 9368 reflections |
b = 20.4643 (11) Å | θ = 2.5–30.4° |
c = 13.5552 (7) Å | µ = 0.13 mm−1 |
β = 94.3180 (8)° | T = 150 K |
V = 2478.2 (2) Å3 | Prism, colourless |
Z = 2 | 0.25 × 0.20 × 0.20 mm |
Bruker SMART APEXII area-detector diffractometer | 6587 independent reflections |
Radiation source: fine-focus sealed tube | 5354 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.026 |
ω scans | θmax = 29.0°, θmin = 2.3° |
Absorption correction: multi-scan (SADABS; Sheldrick, 1997) | h = −12→12 |
Tmin = 0.677, Tmax = 0.746 | k = −27→27 |
27344 measured reflections | l = −18→18 |
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)] = 0.038 | Hydrogen site location: mixed |
wR(F2) = 0.111 | H atoms treated by a mixture of independent and constrained refinement |
S = 1.04 | w = 1/[σ2(Fo2) + (0.0643P)2 + 0.5865P] where P = (Fo2 + 2Fc2)/3 |
6587 reflections | (Δ/σ)max = 0.001 |
302 parameters | Δρmax = 0.43 e Å−3 |
0 restraints | Δρmin = −0.23 e Å−3 |
Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. |
x | y | z | Uiso*/Ueq | ||
Mg1 | 0.45995 (4) | 0.60324 (2) | 0.61443 (3) | 0.01705 (10) | |
Mg2 | 0.58052 (4) | 0.46252 (2) | 0.59144 (3) | 0.01723 (10) | |
N1 | 0.29616 (14) | 0.61557 (6) | 0.73181 (9) | 0.0267 (2) | |
H11 | 0.210 (2) | 0.6349 (11) | 0.7146 (16) | 0.055 (6)* | |
H12 | 0.336 (2) | 0.6415 (9) | 0.7769 (13) | 0.033 (4)* | |
O1 | 0.49767 (10) | 0.52186 (4) | 0.69127 (6) | 0.02202 (18) | |
C11 | 0.42814 (18) | 0.51599 (7) | 0.77957 (10) | 0.0310 (3) | |
H11A | 0.4921 | 0.5360 | 0.8341 | 0.037* | |
H11B | 0.4153 | 0.4692 | 0.7953 | 0.037* | |
C12 | 0.27603 (17) | 0.54950 (7) | 0.77115 (11) | 0.0324 (3) | |
H12A | 0.2049 | 0.5245 | 0.7263 | 0.039* | |
H12B | 0.2353 | 0.5519 | 0.8369 | 0.039* | |
N2 | 0.53414 (13) | 0.62631 (6) | 0.34591 (9) | 0.0243 (2) | |
H21 | 0.560 (2) | 0.6231 (10) | 0.2909 (17) | 0.054 (6)* | |
H22 | 0.481 (2) | 0.6615 (9) | 0.3461 (13) | 0.034 (4)* | |
O2 | 0.59618 (9) | 0.55267 (4) | 0.51850 (6) | 0.01680 (17) | |
C21 | 0.71643 (13) | 0.57643 (6) | 0.46717 (9) | 0.0204 (2) | |
H21A | 0.7459 | 0.5432 | 0.4193 | 0.024* | |
H21B | 0.8037 | 0.5851 | 0.5145 | 0.024* | |
C22 | 0.67017 (14) | 0.63891 (6) | 0.41277 (10) | 0.0241 (3) | |
H22A | 0.6492 | 0.6734 | 0.4610 | 0.029* | |
H22B | 0.7525 | 0.6542 | 0.3738 | 0.029* | |
N3 | 0.19228 (14) | 0.54470 (7) | 0.33047 (10) | 0.0315 (3) | |
H31 | 0.187 (2) | 0.5474 (10) | 0.2651 (18) | 0.056 (6)* | |
H32 | 0.148 (2) | 0.5113 (10) | 0.3463 (15) | 0.046 (6)* | |
O3 | 0.30886 (9) | 0.59252 (4) | 0.50414 (6) | 0.02061 (18) | |
C31 | 0.15552 (14) | 0.59986 (7) | 0.48523 (10) | 0.0254 (3) | |
H31A | 0.1229 | 0.6414 | 0.5144 | 0.030* | |
H31B | 0.1029 | 0.5635 | 0.5161 | 0.030* | |
C32 | 0.11557 (15) | 0.60019 (7) | 0.37440 (11) | 0.0295 (3) | |
H32A | 0.0059 | 0.5960 | 0.3606 | 0.035* | |
H32B | 0.1478 | 0.6418 | 0.3454 | 0.035* | |
O4 | 0.54351 (9) | 0.68721 (4) | 0.64619 (7) | 0.02197 (18) | |
C1 | 0.61964 (13) | 0.74211 (6) | 0.64825 (9) | 0.0194 (2) | |
C2 | 0.76577 (13) | 0.74621 (6) | 0.69913 (9) | 0.0205 (2) | |
C3 | 0.85212 (14) | 0.80184 (6) | 0.68545 (9) | 0.0240 (3) | |
H3 | 0.9510 | 0.8034 | 0.7161 | 0.029* | |
C4 | 0.80010 (15) | 0.85489 (6) | 0.62914 (10) | 0.0255 (3) | |
C5 | 0.65201 (15) | 0.85355 (6) | 0.59087 (9) | 0.0233 (2) | |
H5 | 0.6125 | 0.8910 | 0.5567 | 0.028* | |
C6 | 0.55844 (13) | 0.79970 (6) | 0.60024 (9) | 0.0204 (2) | |
C7 | 0.82814 (14) | 0.69095 (6) | 0.76701 (9) | 0.0224 (2) | |
C8 | 0.39338 (14) | 0.80288 (6) | 0.55940 (10) | 0.0233 (2) | |
C9 | 0.90187 (18) | 0.91159 (8) | 0.61006 (13) | 0.0372 (3) | |
H9A | 0.8480 | 0.9431 | 0.5661 | 0.056* | |
H9B | 0.9899 | 0.8956 | 0.5788 | 0.056* | |
H9C | 0.9338 | 0.9329 | 0.6729 | 0.056* | |
C41 | 0.86319 (16) | 0.63006 (7) | 0.70719 (11) | 0.0307 (3) | |
H41A | 0.9081 | 0.5966 | 0.7518 | 0.046* | |
H41B | 0.9334 | 0.6415 | 0.6579 | 0.046* | |
H41C | 0.7705 | 0.6131 | 0.6736 | 0.046* | |
C42 | 0.71638 (16) | 0.67297 (7) | 0.84327 (10) | 0.0304 (3) | |
H42A | 0.7546 | 0.6355 | 0.8824 | 0.046* | |
H42B | 0.6197 | 0.6617 | 0.8088 | 0.046* | |
H42C | 0.7036 | 0.7103 | 0.8871 | 0.046* | |
C43 | 0.97355 (15) | 0.71069 (7) | 0.82685 (11) | 0.0307 (3) | |
H43A | 1.0055 | 0.6753 | 0.8723 | 0.046* | |
H43B | 0.9562 | 0.7504 | 0.8648 | 0.046* | |
H43C | 1.0518 | 0.7190 | 0.7816 | 0.046* | |
C44 | 0.28983 (15) | 0.78362 (8) | 0.63977 (11) | 0.0319 (3) | |
H44A | 0.1864 | 0.7810 | 0.6108 | 0.048* | |
H44B | 0.2966 | 0.8165 | 0.6924 | 0.048* | |
H44C | 0.3204 | 0.7410 | 0.6674 | 0.048* | |
C45 | 0.36468 (15) | 0.75779 (7) | 0.46914 (10) | 0.0270 (3) | |
H45A | 0.2605 | 0.7624 | 0.4425 | 0.041* | |
H45B | 0.3837 | 0.7124 | 0.4892 | 0.041* | |
H45C | 0.4317 | 0.7699 | 0.4182 | 0.041* | |
C46 | 0.34748 (17) | 0.87229 (7) | 0.52507 (12) | 0.0339 (3) | |
H46A | 0.2412 | 0.8726 | 0.5018 | 0.051* | |
H46B | 0.4077 | 0.8856 | 0.4711 | 0.051* | |
H46C | 0.3644 | 0.9028 | 0.5805 | 0.051* |
U11 | U22 | U33 | U12 | U13 | U23 | |
Mg1 | 0.01573 (19) | 0.01765 (19) | 0.01775 (19) | 0.00022 (14) | 0.00121 (14) | −0.00027 (14) |
Mg2 | 0.01683 (19) | 0.01830 (19) | 0.01633 (19) | 0.00166 (14) | −0.00017 (14) | 0.00057 (14) |
N1 | 0.0246 (6) | 0.0283 (6) | 0.0279 (6) | 0.0017 (5) | 0.0066 (4) | −0.0023 (5) |
O1 | 0.0274 (5) | 0.0214 (4) | 0.0178 (4) | 0.0028 (3) | 0.0052 (3) | 0.0016 (3) |
C11 | 0.0481 (8) | 0.0254 (6) | 0.0209 (6) | 0.0047 (6) | 0.0123 (6) | 0.0030 (5) |
C12 | 0.0378 (8) | 0.0306 (7) | 0.0310 (7) | −0.0063 (6) | 0.0168 (6) | −0.0042 (5) |
N2 | 0.0299 (6) | 0.0235 (5) | 0.0197 (5) | 0.0035 (4) | 0.0026 (4) | 0.0032 (4) |
O2 | 0.0145 (4) | 0.0185 (4) | 0.0177 (4) | −0.0004 (3) | 0.0027 (3) | 0.0014 (3) |
C21 | 0.0159 (5) | 0.0251 (6) | 0.0205 (5) | −0.0015 (4) | 0.0037 (4) | −0.0001 (4) |
C22 | 0.0254 (6) | 0.0225 (6) | 0.0249 (6) | −0.0033 (5) | 0.0058 (5) | 0.0016 (5) |
N3 | 0.0275 (6) | 0.0349 (7) | 0.0305 (6) | 0.0083 (5) | −0.0090 (5) | −0.0067 (5) |
O3 | 0.0147 (4) | 0.0243 (4) | 0.0226 (4) | 0.0026 (3) | −0.0004 (3) | −0.0025 (3) |
C31 | 0.0155 (6) | 0.0316 (7) | 0.0290 (6) | 0.0031 (5) | 0.0012 (5) | −0.0001 (5) |
C32 | 0.0205 (6) | 0.0355 (7) | 0.0317 (7) | 0.0096 (5) | −0.0041 (5) | −0.0001 (6) |
O4 | 0.0192 (4) | 0.0197 (4) | 0.0263 (4) | −0.0021 (3) | −0.0024 (3) | −0.0016 (3) |
C1 | 0.0177 (5) | 0.0211 (5) | 0.0193 (5) | −0.0004 (4) | 0.0009 (4) | −0.0040 (4) |
C2 | 0.0184 (5) | 0.0237 (6) | 0.0193 (5) | 0.0005 (4) | 0.0012 (4) | −0.0045 (4) |
C3 | 0.0185 (5) | 0.0303 (6) | 0.0231 (6) | −0.0034 (5) | 0.0010 (4) | −0.0060 (5) |
C4 | 0.0269 (6) | 0.0249 (6) | 0.0253 (6) | −0.0049 (5) | 0.0051 (5) | −0.0049 (5) |
C5 | 0.0275 (6) | 0.0221 (6) | 0.0207 (6) | −0.0005 (5) | 0.0035 (5) | −0.0025 (4) |
C6 | 0.0201 (5) | 0.0225 (6) | 0.0187 (5) | 0.0006 (4) | 0.0014 (4) | −0.0026 (4) |
C7 | 0.0185 (5) | 0.0255 (6) | 0.0226 (6) | 0.0017 (5) | −0.0024 (4) | −0.0040 (5) |
C8 | 0.0196 (6) | 0.0223 (6) | 0.0275 (6) | 0.0027 (4) | −0.0017 (5) | 0.0007 (5) |
C9 | 0.0337 (8) | 0.0326 (7) | 0.0457 (9) | −0.0100 (6) | 0.0052 (6) | −0.0015 (6) |
C41 | 0.0258 (6) | 0.0304 (7) | 0.0350 (7) | 0.0073 (5) | −0.0050 (5) | −0.0082 (6) |
C42 | 0.0304 (7) | 0.0366 (7) | 0.0240 (6) | 0.0018 (6) | 0.0006 (5) | 0.0043 (5) |
C43 | 0.0243 (6) | 0.0342 (7) | 0.0319 (7) | 0.0031 (5) | −0.0099 (5) | −0.0048 (6) |
C44 | 0.0218 (6) | 0.0393 (8) | 0.0354 (7) | 0.0055 (6) | 0.0070 (5) | 0.0034 (6) |
C45 | 0.0250 (6) | 0.0290 (6) | 0.0259 (6) | 0.0005 (5) | −0.0054 (5) | −0.0001 (5) |
C46 | 0.0300 (7) | 0.0270 (7) | 0.0437 (8) | 0.0057 (6) | −0.0046 (6) | 0.0035 (6) |
Mg1—O4 | 1.9105 (9) | C32—H32A | 0.9900 |
Mg1—O3 | 1.9521 (9) | C32—H32B | 0.9900 |
Mg1—O1 | 1.9798 (9) | O4—C1 | 1.3136 (14) |
Mg1—O2 | 2.1191 (9) | C1—C6 | 1.4351 (17) |
Mg1—N1 | 2.2583 (12) | C1—C2 | 1.4355 (16) |
Mg2—O1 | 2.0020 (9) | C2—C3 | 1.3966 (18) |
Mg2—O3i | 2.0304 (9) | C2—C7 | 1.5363 (17) |
Mg2—O2 | 2.1028 (9) | C3—C4 | 1.3874 (19) |
Mg2—O2i | 2.1138 (9) | C3—H3 | 0.9500 |
Mg2—N3i | 2.2273 (13) | C4—C5 | 1.3880 (19) |
Mg2—N2i | 2.2831 (12) | C4—C9 | 1.5099 (19) |
N1—C12 | 1.4697 (19) | C5—C6 | 1.3961 (17) |
N1—H11 | 0.88 (2) | C5—H5 | 0.9500 |
N1—H12 | 0.866 (19) | C6—C8 | 1.5408 (17) |
O1—C11 | 1.3955 (15) | C7—C41 | 1.5321 (18) |
C11—C12 | 1.522 (2) | C7—C43 | 1.5359 (17) |
C11—H11A | 0.9900 | C7—C42 | 1.5370 (19) |
C11—H11B | 0.9900 | C8—C44 | 1.5347 (19) |
C12—H12A | 0.9900 | C8—C45 | 1.5387 (18) |
C12—H12B | 0.9900 | C8—C46 | 1.5408 (18) |
N2—C22 | 1.4854 (17) | C9—H9A | 0.9800 |
N2—Mg2i | 2.2830 (12) | C9—H9B | 0.9800 |
N2—H21 | 0.80 (2) | C9—H9C | 0.9800 |
N2—H22 | 0.864 (19) | C41—H41A | 0.9800 |
O2—C21 | 1.4121 (14) | C41—H41B | 0.9800 |
O2—Mg2i | 2.1138 (9) | C41—H41C | 0.9800 |
C21—C22 | 1.5180 (17) | C42—H42A | 0.9800 |
C21—Mg2i | 2.8330 (12) | C42—H42B | 0.9800 |
C21—H21A | 0.9900 | C42—H42C | 0.9800 |
C21—H21B | 0.9900 | C43—H43A | 0.9800 |
C22—H22A | 0.9900 | C43—H43B | 0.9800 |
C22—H22B | 0.9900 | C43—H43C | 0.9800 |
N3—C32 | 1.4758 (18) | C44—H44A | 0.9800 |
N3—Mg2i | 2.2273 (13) | C44—H44B | 0.9800 |
N3—H31 | 0.89 (2) | C44—H44C | 0.9800 |
N3—H32 | 0.83 (2) | C45—H45A | 0.9800 |
O3—C31 | 1.3866 (14) | C45—H45B | 0.9800 |
O3—Mg2i | 2.0303 (9) | C45—H45C | 0.9800 |
C31—C32 | 1.5180 (19) | C46—H46A | 0.9800 |
C31—H31A | 0.9900 | C46—H46B | 0.9800 |
C31—H31B | 0.9900 | C46—H46C | 0.9800 |
O4—Mg1—O3 | 120.73 (4) | O3—C31—H31A | 109.7 |
O4—Mg1—O1 | 126.12 (4) | C32—C31—H31A | 109.7 |
O3—Mg1—O1 | 112.92 (4) | O3—C31—H31B | 109.7 |
O4—Mg1—O2 | 110.09 (4) | C32—C31—H31B | 109.7 |
O3—Mg1—O2 | 82.72 (4) | H31A—C31—H31B | 108.2 |
O1—Mg1—O2 | 80.13 (4) | N3—C32—C31 | 108.28 (11) |
O4—Mg1—N1 | 90.29 (4) | N3—C32—H32A | 110.0 |
O3—Mg1—N1 | 95.87 (4) | C31—C32—H32A | 110.0 |
O1—Mg1—N1 | 79.49 (4) | N3—C32—H32B | 110.0 |
O2—Mg1—N1 | 157.18 (4) | C31—C32—H32B | 110.0 |
O1—Mg2—O3i | 172.48 (4) | H32A—C32—H32B | 108.4 |
O1—Mg2—O2 | 80.03 (4) | C1—O4—Mg1 | 165.50 (8) |
O3i—Mg2—O2 | 97.68 (4) | O4—C1—C6 | 120.85 (10) |
O1—Mg2—O2i | 105.64 (4) | O4—C1—C2 | 120.90 (11) |
O3i—Mg2—O2i | 81.04 (4) | C6—C1—C2 | 118.26 (11) |
O2—Mg2—O2i | 82.56 (4) | C3—C2—C1 | 118.56 (11) |
O1—Mg2—N3i | 95.22 (5) | C3—C2—C7 | 119.96 (11) |
O3i—Mg2—N3i | 78.11 (4) | C1—C2—C7 | 121.48 (11) |
O2—Mg2—N3i | 101.00 (5) | C4—C3—C2 | 122.99 (12) |
O2i—Mg2—N3i | 159.13 (4) | C4—C3—H3 | 118.5 |
O1—Mg2—N2i | 91.80 (4) | C2—C3—H3 | 118.5 |
O3i—Mg2—N2i | 92.89 (4) | C3—C4—C5 | 117.52 (12) |
O2—Mg2—N2i | 157.11 (4) | C3—C4—C9 | 120.89 (13) |
O2i—Mg2—N2i | 79.11 (4) | C5—C4—C9 | 121.59 (13) |
N3i—Mg2—N2i | 101.02 (5) | C4—C5—C6 | 123.04 (12) |
C12—N1—Mg1 | 104.89 (8) | C4—C5—H5 | 118.5 |
C12—N1—H11 | 112.3 (14) | C6—C5—H5 | 118.5 |
Mg1—N1—H11 | 117.7 (14) | C5—C6—C1 | 118.55 (11) |
C12—N1—H12 | 111.3 (12) | C5—C6—C8 | 120.04 (11) |
Mg1—N1—H12 | 108.1 (12) | C1—C6—C8 | 121.42 (11) |
H11—N1—H12 | 102.6 (18) | C41—C7—C43 | 107.09 (11) |
C11—O1—Mg1 | 117.00 (8) | C41—C7—C2 | 111.19 (10) |
C11—O1—Mg2 | 137.71 (8) | C43—C7—C2 | 112.24 (11) |
Mg1—O1—Mg2 | 102.23 (4) | C41—C7—C42 | 109.33 (11) |
O1—C11—C12 | 110.60 (11) | C43—C7—C42 | 106.11 (11) |
O1—C11—H11A | 109.5 | C2—C7—C42 | 110.68 (10) |
C12—C11—H11A | 109.5 | C44—C8—C45 | 109.67 (11) |
O1—C11—H11B | 109.5 | C44—C8—C6 | 110.44 (10) |
C12—C11—H11B | 109.5 | C45—C8—C6 | 111.02 (10) |
H11A—C11—H11B | 108.1 | C44—C8—C46 | 106.82 (11) |
N1—C12—C11 | 107.94 (11) | C45—C8—C46 | 106.73 (11) |
N1—C12—H12A | 110.1 | C6—C8—C46 | 112.00 (11) |
C11—C12—H12A | 110.1 | C4—C9—H9A | 109.5 |
N1—C12—H12B | 110.1 | C4—C9—H9B | 109.5 |
C11—C12—H12B | 110.1 | H9A—C9—H9B | 109.5 |
H12A—C12—H12B | 108.4 | C4—C9—H9C | 109.5 |
C22—N2—Mg2i | 106.43 (7) | H9A—C9—H9C | 109.5 |
C22—N2—H21 | 107.6 (16) | H9B—C9—H9C | 109.5 |
Mg2i—N2—H21 | 116.8 (15) | C7—C41—H41A | 109.5 |
C22—N2—H22 | 106.4 (12) | C7—C41—H41B | 109.5 |
Mg2i—N2—H22 | 113.4 (12) | H41A—C41—H41B | 109.5 |
H21—N2—H22 | 105.7 (19) | C7—C41—H41C | 109.5 |
C21—O2—Mg2 | 127.89 (7) | H41A—C41—H41C | 109.5 |
C21—O2—Mg2i | 105.18 (7) | H41B—C41—H41C | 109.5 |
Mg2—O2—Mg2i | 97.44 (4) | C7—C42—H42A | 109.5 |
C21—O2—Mg1 | 129.06 (7) | C7—C42—H42B | 109.5 |
Mg2—O2—Mg1 | 94.48 (3) | H42A—C42—H42B | 109.5 |
Mg2i—O2—Mg1 | 93.96 (3) | C7—C42—H42C | 109.5 |
O2—C21—C22 | 109.81 (10) | H42A—C42—H42C | 109.5 |
O2—C21—Mg2i | 46.06 (5) | H42B—C42—H42C | 109.5 |
C22—C21—Mg2i | 83.37 (7) | C7—C43—H43A | 109.5 |
O2—C21—H21A | 109.7 | C7—C43—H43B | 109.5 |
C22—C21—H21A | 109.7 | H43A—C43—H43B | 109.5 |
Mg2i—C21—H21A | 85.1 | C7—C43—H43C | 109.5 |
O2—C21—H21B | 109.7 | H43A—C43—H43C | 109.5 |
C22—C21—H21B | 109.7 | H43B—C43—H43C | 109.5 |
Mg2i—C21—H21B | 155.8 | C8—C44—H44A | 109.5 |
H21A—C21—H21B | 108.2 | C8—C44—H44B | 109.5 |
N2—C22—C21 | 109.36 (10) | H44A—C44—H44B | 109.5 |
N2—C22—H22A | 109.8 | C8—C44—H44C | 109.5 |
C21—C22—H22A | 109.8 | H44A—C44—H44C | 109.5 |
N2—C22—H22B | 109.8 | H44B—C44—H44C | 109.5 |
C21—C22—H22B | 109.8 | C8—C45—H45A | 109.5 |
H22A—C22—H22B | 108.2 | C8—C45—H45B | 109.5 |
C32—N3—Mg2i | 107.21 (8) | H45A—C45—H45B | 109.5 |
C32—N3—H31 | 111.4 (14) | C8—C45—H45C | 109.5 |
Mg2i—N3—H31 | 117.2 (14) | H45A—C45—H45C | 109.5 |
C32—N3—H32 | 106.5 (14) | H45B—C45—H45C | 109.5 |
Mg2i—N3—H32 | 105.2 (14) | C8—C46—H46A | 109.5 |
H31—N3—H32 | 109 (2) | C8—C46—H46B | 109.5 |
C31—O3—Mg1 | 138.56 (8) | H46A—C46—H46B | 109.5 |
C31—O3—Mg2i | 117.81 (8) | C8—C46—H46C | 109.5 |
Mg1—O3—Mg2i | 101.97 (4) | H46A—C46—H46C | 109.5 |
O3—C31—C32 | 109.87 (11) | H46B—C46—H46C | 109.5 |
Mg1—O1—C11—C12 | 33.61 (14) | C7—C2—C3—C4 | −176.76 (12) |
Mg2—O1—C11—C12 | −122.41 (12) | C2—C3—C4—C5 | 4.47 (19) |
Mg1—N1—C12—C11 | 40.21 (12) | C2—C3—C4—C9 | −175.17 (13) |
O1—C11—C12—N1 | −49.90 (15) | C3—C4—C5—C6 | −5.02 (19) |
Mg2—O2—C21—C22 | 171.24 (7) | C9—C4—C5—C6 | 174.62 (13) |
Mg2i—O2—C21—C22 | 58.83 (10) | C4—C5—C6—C1 | −2.51 (18) |
Mg1—O2—C21—C22 | −49.38 (13) | C4—C5—C6—C8 | 177.55 (11) |
Mg2—O2—C21—Mg2i | 112.42 (9) | O4—C1—C6—C5 | −169.92 (11) |
Mg1—O2—C21—Mg2i | −108.20 (9) | C2—C1—C6—C5 | 10.51 (17) |
Mg2i—N2—C22—C21 | 23.31 (11) | O4—C1—C6—C8 | 10.03 (17) |
O2—C21—C22—N2 | −56.27 (13) | C2—C1—C6—C8 | −169.55 (11) |
Mg2i—C21—C22—N2 | −17.94 (9) | C3—C2—C7—C41 | −109.87 (13) |
Mg1—O3—C31—C32 | 164.87 (9) | C1—C2—C7—C41 | 69.78 (15) |
Mg2i—O3—C31—C32 | −33.00 (13) | C3—C2—C7—C43 | 10.07 (16) |
Mg2i—N3—C32—C31 | −39.25 (14) | C1—C2—C7—C43 | −170.27 (11) |
O3—C31—C32—N3 | 47.75 (15) | C3—C2—C7—C42 | 128.41 (12) |
Mg1—O4—C1—C6 | 92.7 (3) | C1—C2—C7—C42 | −51.94 (15) |
Mg1—O4—C1—C2 | −87.7 (3) | C5—C6—C8—C44 | −127.31 (13) |
O4—C1—C2—C3 | 169.41 (11) | C1—C6—C8—C44 | 52.74 (15) |
C6—C1—C2—C3 | −11.02 (17) | C5—C6—C8—C45 | 110.81 (13) |
O4—C1—C2—C7 | −10.25 (17) | C1—C6—C8—C45 | −69.14 (15) |
C6—C1—C2—C7 | 169.33 (11) | C5—C6—C8—C46 | −8.39 (17) |
C1—C2—C3—C4 | 3.57 (18) | C1—C6—C8—C46 | 171.66 (12) |
Symmetry code: (i) −x+1, −y+1, −z+1. |
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