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The binuclear complex bis(2,6-di-tert-butyl-4-methylphenolato)-1κO,2κO-(1,2-dimethoxyethane-1κ2O,O′)bis(μ-phenylmethanolato-1:2κ2O:O)(tetrahydrofuran-2κO)dimagnesium(II), [Mg2(C7H7O)2(C15H23O)2(C4H8O)(C4H10O2)] or [(BHT)(DME)Mg(μ-OBn)2Mg(THF)(BHT)], (I), was obtained from the complex [(BHT)Mg(μ-OBn)(THF)]2 by substitution of one tetrahydrofuran (THF) molecule with 1,2-di­meth­oxy­ethane (DME) in toluene (BHT is O-2,6-tBu2-4-MeC6H4 and Bn is benzyl). The trinuclear complex bis(2,6-di-tert-butyl-4-methylphenolato)-1κO,3κO-tetrakis(μ-2-methylphenolato)-1:2κ4O:O;2:3κ4O:O-bis(tetrahydrofuran)-1κO,3κO-trimagnesium(II), [Mg3(C7H7O)4(C15H23O)2(C4H8O)2] or [(BHT)2(μ-O-2-MeC6H4)4(THF)2Mg3], (II), was formed from a mixture of Bu2Mg, [(BHT)Mg(nBu)(THF)2] and 2-methyl­phenol. An unusual tetranuclear complex, bis(μ3-2-aminoethanolato-κ4O:O:O,N)tetrakis(μ2-2-aminoethanolato-κ3O:O,N)bis(2,6-di-tert-butyl-4-methylphenolato-κO)tetramagnesium(II), [Mg4(C2H6NO)6(C15H23O)2] or Mg4(BHT)2(OCH2CH2NH2)6, (III), resulted from the reaction between (BHT)2Mg(THF)2 and 2-amino­ethanol. A polymerization test demonstrated the ability of (III) to catalyse the ring-opening polymerization of [epsilon]-caprolactone without activation by alcohol. In all three complexes (I)–(III), the BHT ligand demonstrates the terminal κO-coordination mode. Complexes (I), (II) and (III) have binuclear rhomboid Mg2O2, trinuclear chain-like Mg3O4 and bicubic Mg4O6 cores, respectively. A survey of the literature on known polynuclear MgxOy core types for ArO–Mg complexes is also presented.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S2053229617012657/ky3130sup1.cif
Contains datablocks I, II, III

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S2053229617012657/ky3130Isup2.hkl
Contains datablock I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S2053229617012657/ky3130IIsup3.hkl
Contains datablock II

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S2053229617012657/ky3130IIIsup4.hkl
Contains datablock III

cdx

Chemdraw file https://doi.org/10.1107/S2053229617012657/ky3130Isup5.cdx
Supplementary material

cdx

Chemdraw file https://doi.org/10.1107/S2053229617012657/ky3130IIsup6.cdx
Supplementary material

cdx

Chemdraw file https://doi.org/10.1107/S2053229617012657/ky3130IIIsup7.cdx
Supplementary material

pdf

Portable Document Format (PDF) file https://doi.org/10.1107/S2053229617012657/ky3130sup8.pdf
Additional figures

CCDC references: 1545647; 1545649; 1545644

Computing details top

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).

Bis(2,6-di-tert-butyl-4-methylphenolato)-1κO,2κO-(1,2-dimethoxyethane-1κ2O,O')bis(µ-phenylmethanolato-1:2κ2O:O)(tetrahydrofuran-2κO)dimagnesium(II) (I) top
Crystal data top
[Mg2(C15H23O)2(C4H8O)(C4H10O2)(C7H7O)2]Z = 2
Mr = 863.76F(000) = 940
Triclinic, P1Dx = 1.135 Mg m3
a = 12.0140 (8) ÅMo Kα radiation, λ = 0.71073 Å
b = 13.8692 (9) ÅCell parameters from 7223 reflections
c = 15.7804 (10) Åθ = 2.3–30.3°
α = 84.797 (1)°µ = 0.10 mm1
β = 89.778 (1)°T = 150 K
γ = 74.914 (1)°Prism, colourless
V = 2527.8 (3) Å30.25 × 0.20 × 0.10 mm
Data collection top
Bruker SMART APEXII area-detector
diffractometer
11046 independent reflections
Radiation source: fine-focus sealed tube8354 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.026
ω scansθmax = 27.0°, θmin = 1.8°
Absorption correction: multi-scan
(SADABS; Sheldrick, 1997)
h = 1515
Tmin = 0.686, Tmax = 0.746k = 1717
24979 measured reflectionsl = 2020
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.044Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.115H-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 parametersΔρmax = 0.77 e Å3
21 restraintsΔρmin = 0.35 e Å3
Special details top

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.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
Mg10.30667 (4)0.33224 (4)0.81357 (3)0.01926 (12)
Mg20.48958 (4)0.17627 (4)0.74295 (3)0.01955 (12)
O110.47797 (8)0.29575 (7)0.80104 (7)0.0212 (2)
O120.24807 (9)0.47046 (7)0.78730 (7)0.0229 (2)
O130.32641 (11)0.26329 (10)0.94189 (8)0.0397 (3)
O140.13440 (10)0.31794 (9)0.85634 (8)0.0380 (3)
O210.32108 (9)0.22313 (8)0.73625 (7)0.0223 (2)
O220.57113 (9)0.05035 (8)0.79153 (7)0.0254 (2)
O230.57265 (10)0.18611 (8)0.63121 (7)0.0279 (3)
C1A0.416 (2)0.262 (2)1.002 (2)0.078 (4)0.492 (4)
H1AA0.42240.20601.04580.117*0.492 (4)
H1AB0.39760.32521.02880.117*0.492 (4)
H1AC0.48940.25410.97260.117*0.492 (4)
C2A0.2561 (4)0.1969 (3)0.9575 (3)0.0465 (8)0.492 (4)
H2AA0.26460.16751.01740.056*0.492 (4)
H2AB0.27610.14200.91970.056*0.492 (4)
C3A0.1352 (7)0.2611 (4)0.9388 (4)0.0469 (12)0.492 (4)
H3AA0.08100.21840.93750.056*0.492 (4)
H3AB0.11090.30740.98360.056*0.492 (4)
C1B0.4292 (19)0.231 (2)0.9940 (19)0.078 (4)0.508 (4)
H1BA0.40900.23611.05400.117*0.508 (4)
H1BB0.48100.27330.97810.117*0.508 (4)
H1BC0.46780.16090.98570.117*0.508 (4)
C2B0.2230 (4)0.2440 (4)0.9806 (3)0.0465 (8)0.508 (4)
H2BA0.18290.30151.01180.056*0.508 (4)
H2BB0.24420.18341.02150.056*0.508 (4)
C3B0.1464 (7)0.2292 (4)0.9128 (4)0.0469 (12)0.508 (4)
H3BA0.18200.16830.88420.056*0.508 (4)
H3BB0.07100.22420.93550.056*0.508 (4)
C40.02521 (16)0.38745 (18)0.84751 (15)0.0524 (6)
H4A0.03070.35530.82520.079*
H4B0.03000.44490.80810.079*
H4C0.00040.41040.90310.079*
C50.63711 (16)0.09778 (13)0.59113 (11)0.0357 (4)
H5A0.58400.06680.56230.043*
H5B0.68420.04730.63400.043*
C60.71272 (18)0.13603 (15)0.52783 (13)0.0452 (5)
H6A0.73050.09360.47980.054*
H6B0.78560.13960.55480.054*
C70.6373 (2)0.23975 (16)0.49908 (14)0.0527 (6)
H7A0.68390.28380.47370.063*
H7B0.57780.23630.45700.063*
C80.58351 (17)0.27633 (13)0.58007 (11)0.0361 (4)
H8A0.63320.31000.60970.043*
H8B0.50700.32410.56840.043*
C110.56610 (13)0.33391 (11)0.83315 (10)0.0230 (3)
H11A0.63190.27700.85330.028*
H11B0.53670.37110.88280.028*
C120.60847 (13)0.40253 (11)0.76860 (10)0.0232 (3)
C130.72535 (14)0.38700 (13)0.75339 (11)0.0317 (4)
H130.77900.33240.78390.038*
C140.76503 (17)0.45007 (16)0.69425 (13)0.0430 (5)
H140.84530.43890.68470.052*
C150.68762 (19)0.52885 (15)0.64953 (12)0.0424 (5)
H150.71430.57210.60880.051*
C160.57093 (18)0.54494 (13)0.66399 (12)0.0382 (4)
H160.51750.59900.63270.046*
C170.53131 (15)0.48295 (12)0.72360 (11)0.0299 (4)
H170.45110.49540.73380.036*
C210.23109 (13)0.18448 (12)0.70937 (11)0.0272 (3)
H21A0.15740.22690.72850.033*
H21B0.24150.11640.73860.033*
C220.22066 (14)0.17799 (11)0.61466 (11)0.0275 (4)
C230.13194 (17)0.14055 (14)0.58554 (13)0.0405 (5)
H230.08060.12030.62500.049*
C240.1183 (2)0.13274 (16)0.49953 (15)0.0535 (6)
H240.05790.10690.48060.064*
C250.1916 (2)0.16200 (15)0.44109 (14)0.0504 (6)
H250.18160.15690.38210.060*
C260.27912 (19)0.19855 (15)0.46921 (12)0.0443 (5)
H260.33030.21860.42950.053*
C270.29355 (16)0.20653 (13)0.55586 (11)0.0343 (4)
H270.35450.23200.57440.041*
C310.20722 (12)0.56795 (11)0.76420 (9)0.0186 (3)
C320.16998 (12)0.60303 (11)0.67849 (10)0.0207 (3)
C330.13168 (13)0.70614 (11)0.65657 (10)0.0232 (3)
H330.10690.72910.59950.028*
C340.12798 (13)0.77657 (11)0.71401 (10)0.0243 (3)
C350.16135 (12)0.74153 (11)0.79748 (10)0.0223 (3)
H350.15760.78900.83790.027*
C360.20022 (12)0.63967 (11)0.82494 (9)0.0202 (3)
C370.17028 (14)0.53053 (12)0.60971 (10)0.0254 (3)
C380.23554 (14)0.60749 (12)0.91909 (10)0.0257 (3)
C390.08777 (16)0.88762 (12)0.68625 (12)0.0342 (4)
H39A0.12140.92480.72450.051*
H39B0.00350.90960.68830.051*
H39C0.11240.90040.62800.051*
C410.64007 (13)0.04237 (11)0.79701 (9)0.0201 (3)
C420.75789 (13)0.06190 (11)0.82397 (9)0.0211 (3)
C430.83005 (13)0.15813 (11)0.82041 (10)0.0233 (3)
H430.90920.17000.83570.028*
C440.79116 (13)0.23722 (11)0.79554 (10)0.0254 (3)
C450.67457 (13)0.21913 (11)0.77628 (10)0.0238 (3)
H450.64600.27350.76210.029*
C460.59726 (13)0.12464 (11)0.77681 (9)0.0213 (3)
C470.80525 (14)0.02047 (12)0.85791 (10)0.0270 (4)
C480.46851 (13)0.11106 (12)0.75576 (11)0.0267 (3)
C490.87268 (15)0.34024 (13)0.79152 (14)0.0397 (5)
H49A0.84350.38990.82670.060*
H49B0.94920.34020.81280.060*
H49C0.87810.35730.73250.060*
C510.11741 (16)0.58581 (14)0.52444 (11)0.0360 (4)
H51A0.03870.62560.53330.054*
H51B0.11580.53680.48380.054*
H51C0.16410.63030.50190.054*
C520.09824 (15)0.45699 (13)0.63674 (11)0.0333 (4)
H52A0.01910.49460.64740.050*
H52B0.13200.41600.68880.050*
H52C0.09760.41340.59130.050*
C530.29439 (15)0.47156 (13)0.59257 (11)0.0314 (4)
H53A0.33920.51840.57200.047*
H53B0.29310.42520.54950.047*
H53C0.32990.43350.64540.047*
C540.36473 (15)0.55315 (15)0.92697 (12)0.0375 (4)
H54A0.41010.59890.90490.056*
H54B0.38070.49450.89410.056*
H54C0.38570.53140.98690.056*
C550.21535 (17)0.69691 (14)0.97302 (11)0.0388 (4)
H55A0.26280.74140.95190.058*
H55B0.23660.67251.03250.058*
H55C0.13380.73390.96910.058*
C560.16452 (16)0.53798 (13)0.95865 (11)0.0354 (4)
H56A0.18790.51831.01850.053*
H56B0.17790.47800.92770.053*
H56C0.08240.57330.95500.053*
C610.81138 (15)0.10145 (12)0.78603 (12)0.0331 (4)
H61A0.73350.13450.76370.050*
H61B0.85900.07030.74030.050*
H61C0.84560.15120.80830.050*
C620.92916 (16)0.02116 (14)0.89518 (13)0.0391 (4)
H62A0.98140.04770.85000.059*
H62B0.93030.07500.94020.059*
H62C0.95430.03280.91890.059*
C630.73034 (17)0.06705 (14)0.93056 (11)0.0385 (4)
H63A0.65030.09340.91020.058*
H63B0.75890.12170.94960.058*
H63C0.73410.01570.97820.058*
C640.44137 (15)0.21164 (14)0.74404 (14)0.0420 (5)
H64A0.48520.24210.69640.063*
H64B0.35870.20000.73210.063*
H64C0.46290.25690.79620.063*
C650.39247 (14)0.06453 (14)0.82795 (12)0.0358 (4)
H65A0.31110.05450.81240.054*
H65B0.40680.00020.83700.054*
H65C0.41110.10960.88040.054*
C660.43388 (14)0.04556 (12)0.67108 (11)0.0297 (4)
H66A0.48150.07700.62540.045*
H66B0.44560.02110.67600.045*
H66C0.35250.03910.65790.045*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Mg10.0178 (2)0.0185 (2)0.0197 (3)0.00176 (19)0.00148 (19)0.00124 (19)
Mg20.0177 (2)0.0179 (2)0.0212 (3)0.00123 (19)0.00146 (19)0.00251 (19)
O110.0171 (5)0.0192 (5)0.0273 (6)0.0038 (4)0.0002 (4)0.0043 (4)
O120.0242 (6)0.0179 (5)0.0233 (6)0.0003 (4)0.0001 (4)0.0018 (4)
O130.0354 (7)0.0508 (8)0.0263 (7)0.0046 (6)0.0025 (5)0.0125 (6)
O140.0269 (6)0.0372 (7)0.0479 (8)0.0070 (5)0.0114 (5)0.0017 (6)
O210.0178 (5)0.0222 (5)0.0268 (6)0.0038 (4)0.0015 (4)0.0048 (4)
O220.0239 (6)0.0182 (5)0.0298 (6)0.0019 (4)0.0014 (4)0.0010 (4)
O230.0310 (6)0.0244 (6)0.0251 (6)0.0019 (5)0.0086 (5)0.0019 (4)
C1A0.053 (5)0.136 (14)0.033 (5)0.017 (6)0.013 (5)0.036 (7)
C2A0.065 (2)0.034 (2)0.036 (2)0.0099 (19)0.0188 (15)0.0075 (15)
C3A0.046 (2)0.032 (3)0.064 (3)0.017 (3)0.014 (2)0.0057 (19)
C1B0.053 (5)0.136 (14)0.033 (5)0.017 (6)0.013 (5)0.036 (7)
C2B0.065 (2)0.034 (2)0.036 (2)0.0099 (19)0.0188 (15)0.0075 (15)
C3B0.046 (2)0.032 (3)0.064 (3)0.017 (3)0.014 (2)0.0057 (19)
C40.0230 (10)0.0719 (15)0.0562 (14)0.0022 (10)0.0083 (9)0.0037 (11)
C50.0429 (10)0.0293 (9)0.0307 (9)0.0009 (8)0.0124 (8)0.0060 (7)
C60.0433 (11)0.0483 (12)0.0422 (11)0.0071 (9)0.0180 (9)0.0105 (9)
C70.0618 (14)0.0510 (13)0.0458 (13)0.0181 (11)0.0148 (10)0.0018 (10)
C80.0434 (11)0.0304 (9)0.0336 (10)0.0098 (8)0.0063 (8)0.0022 (7)
C110.0187 (7)0.0240 (8)0.0258 (8)0.0041 (6)0.0022 (6)0.0037 (6)
C120.0258 (8)0.0211 (8)0.0247 (8)0.0080 (6)0.0002 (6)0.0077 (6)
C130.0248 (9)0.0346 (9)0.0368 (10)0.0102 (7)0.0015 (7)0.0016 (7)
C140.0376 (11)0.0546 (13)0.0440 (11)0.0257 (9)0.0044 (9)0.0023 (9)
C150.0641 (14)0.0414 (11)0.0310 (10)0.0309 (10)0.0060 (9)0.0026 (8)
C160.0567 (12)0.0254 (9)0.0317 (10)0.0097 (8)0.0042 (9)0.0011 (7)
C170.0309 (9)0.0260 (8)0.0308 (9)0.0032 (7)0.0009 (7)0.0052 (7)
C210.0213 (8)0.0258 (8)0.0349 (9)0.0059 (6)0.0020 (7)0.0051 (7)
C220.0270 (8)0.0179 (7)0.0335 (9)0.0016 (6)0.0101 (7)0.0027 (6)
C230.0413 (11)0.0340 (10)0.0464 (12)0.0115 (8)0.0164 (9)0.0002 (8)
C240.0643 (15)0.0430 (12)0.0552 (14)0.0171 (11)0.0334 (12)0.0033 (10)
C250.0716 (15)0.0388 (11)0.0359 (11)0.0055 (10)0.0227 (11)0.0038 (9)
C260.0549 (13)0.0386 (11)0.0338 (11)0.0025 (9)0.0055 (9)0.0020 (8)
C270.0354 (10)0.0322 (9)0.0333 (10)0.0048 (8)0.0064 (8)0.0038 (7)
C310.0124 (7)0.0188 (7)0.0235 (8)0.0023 (5)0.0013 (5)0.0020 (6)
C320.0152 (7)0.0237 (8)0.0227 (8)0.0036 (6)0.0006 (6)0.0033 (6)
C330.0210 (8)0.0247 (8)0.0221 (8)0.0040 (6)0.0023 (6)0.0023 (6)
C340.0196 (7)0.0202 (8)0.0317 (9)0.0039 (6)0.0016 (6)0.0006 (6)
C350.0178 (7)0.0217 (8)0.0280 (8)0.0049 (6)0.0005 (6)0.0060 (6)
C360.0131 (7)0.0223 (7)0.0238 (8)0.0020 (6)0.0001 (6)0.0031 (6)
C370.0255 (8)0.0268 (8)0.0220 (8)0.0025 (6)0.0032 (6)0.0045 (6)
C380.0257 (8)0.0260 (8)0.0222 (8)0.0002 (6)0.0033 (6)0.0063 (6)
C390.0412 (10)0.0234 (9)0.0351 (10)0.0046 (7)0.0019 (8)0.0010 (7)
C410.0214 (7)0.0183 (7)0.0175 (7)0.0005 (6)0.0036 (6)0.0004 (6)
C420.0241 (8)0.0200 (7)0.0182 (7)0.0042 (6)0.0011 (6)0.0012 (6)
C430.0190 (7)0.0215 (8)0.0273 (8)0.0019 (6)0.0020 (6)0.0004 (6)
C440.0216 (8)0.0197 (8)0.0323 (9)0.0009 (6)0.0014 (6)0.0023 (6)
C450.0230 (8)0.0201 (8)0.0286 (8)0.0062 (6)0.0013 (6)0.0023 (6)
C460.0184 (7)0.0214 (8)0.0223 (8)0.0029 (6)0.0010 (6)0.0010 (6)
C470.0286 (9)0.0223 (8)0.0293 (9)0.0046 (7)0.0061 (7)0.0035 (6)
C480.0187 (8)0.0241 (8)0.0355 (9)0.0037 (6)0.0006 (6)0.0002 (7)
C490.0244 (9)0.0227 (9)0.0697 (14)0.0006 (7)0.0036 (9)0.0116 (8)
C510.0402 (10)0.0388 (10)0.0255 (9)0.0031 (8)0.0094 (7)0.0051 (7)
C520.0326 (9)0.0331 (9)0.0363 (10)0.0099 (7)0.0056 (7)0.0099 (7)
C530.0327 (9)0.0346 (9)0.0238 (9)0.0014 (7)0.0022 (7)0.0078 (7)
C540.0295 (9)0.0442 (11)0.0330 (10)0.0015 (8)0.0112 (7)0.0057 (8)
C550.0499 (12)0.0349 (10)0.0279 (9)0.0019 (8)0.0088 (8)0.0105 (7)
C560.0441 (11)0.0361 (10)0.0234 (9)0.0054 (8)0.0080 (7)0.0040 (7)
C610.0317 (9)0.0246 (9)0.0433 (11)0.0091 (7)0.0028 (8)0.0003 (7)
C620.0389 (10)0.0308 (9)0.0480 (12)0.0090 (8)0.0176 (9)0.0058 (8)
C630.0522 (12)0.0318 (10)0.0316 (10)0.0083 (8)0.0022 (8)0.0119 (8)
C640.0236 (9)0.0319 (10)0.0707 (14)0.0097 (7)0.0072 (9)0.0022 (9)
C650.0205 (8)0.0433 (11)0.0381 (10)0.0014 (7)0.0036 (7)0.0045 (8)
C660.0245 (8)0.0297 (9)0.0336 (9)0.0046 (7)0.0042 (7)0.0039 (7)
Geometric parameters (Å, º) top
Mg1—O121.8702 (11)C26—H260.9500
Mg1—O112.0008 (11)C27—H270.9500
Mg1—O212.0015 (11)C31—C321.428 (2)
Mg1—O132.1461 (12)C31—C361.430 (2)
Mg1—O142.2264 (13)C32—C331.395 (2)
Mg1—Mg22.9486 (7)C32—C371.544 (2)
Mg2—O221.8628 (11)C33—C341.384 (2)
Mg2—O111.9391 (11)C33—H330.9500
Mg2—O211.9586 (11)C34—C351.385 (2)
Mg2—O232.0341 (12)C34—C391.513 (2)
O11—C111.4152 (18)C35—C361.396 (2)
O12—C311.3299 (17)C35—H350.9500
O13—C2A1.408 (4)C36—C381.540 (2)
O13—C1B1.434 (6)C37—C521.533 (2)
O13—C1A1.434 (7)C37—C531.539 (2)
O13—C2B1.457 (4)C37—C511.539 (2)
O14—C41.410 (2)C38—C551.534 (2)
O14—C3B1.428 (5)C38—C561.537 (2)
O14—C3A1.457 (5)C38—C541.539 (2)
O21—C211.4079 (18)C39—H39A0.9800
O22—C411.3316 (17)C39—H39B0.9800
O23—C81.461 (2)C39—H39C0.9800
O23—C51.4641 (19)C41—C461.429 (2)
C1A—H1AA0.9800C41—C421.429 (2)
C1A—H1AB0.9800C42—C431.395 (2)
C1A—H1AC0.9800C42—C471.539 (2)
C2A—C3A1.508 (10)C43—C441.386 (2)
C2A—H2AA0.9900C43—H430.9500
C2A—H2AB0.9900C44—C451.387 (2)
C3A—H3AA0.9900C44—C491.514 (2)
C3A—H3AB0.9900C45—C461.396 (2)
C1B—H1BA0.9800C45—H450.9500
C1B—H1BB0.9800C46—C481.542 (2)
C1B—H1BC0.9800C47—C611.538 (2)
C2B—C3B1.477 (10)C47—C631.538 (2)
C2B—H2BA0.9900C47—C621.547 (2)
C2B—H2BB0.9900C48—C651.539 (2)
C3B—H3BA0.9900C48—C641.540 (2)
C3B—H3BB0.9900C48—C661.540 (2)
C4—H4A0.9800C49—H49A0.9800
C4—H4B0.9800C49—H49B0.9800
C4—H4C0.9800C49—H49C0.9800
C5—C61.501 (3)C51—H51A0.9800
C5—H5A0.9900C51—H51B0.9800
C5—H5B0.9900C51—H51C0.9800
C6—C71.517 (3)C52—H52A0.9800
C6—H6A0.9900C52—H52B0.9800
C6—H6B0.9900C52—H52C0.9800
C7—C81.500 (3)C53—H53A0.9800
C7—H7A0.9900C53—H53B0.9800
C7—H7B0.9900C53—H53C0.9800
C8—H8A0.9900C54—H54A0.9800
C8—H8B0.9900C54—H54B0.9800
C11—C121.508 (2)C54—H54C0.9800
C11—H11A0.9900C55—H55A0.9800
C11—H11B0.9900C55—H55B0.9800
C12—C131.388 (2)C55—H55C0.9800
C12—C171.390 (2)C56—H56A0.9800
C13—C141.389 (3)C56—H56B0.9800
C13—H130.9500C56—H56C0.9800
C14—C151.376 (3)C61—H61A0.9800
C14—H140.9500C61—H61B0.9800
C15—C161.383 (3)C61—H61C0.9800
C15—H150.9500C62—H62A0.9800
C16—C171.383 (3)C62—H62B0.9800
C16—H160.9500C62—H62C0.9800
C17—H170.9500C63—H63A0.9800
C21—C221.513 (2)C63—H63B0.9800
C21—H21A0.9900C63—H63C0.9800
C21—H21B0.9900C64—H64A0.9800
C22—C271.375 (3)C64—H64B0.9800
C22—C231.397 (2)C64—H64C0.9800
C23—C241.385 (3)C65—H65A0.9800
C23—H230.9500C65—H65B0.9800
C24—C251.379 (3)C65—H65C0.9800
C24—H240.9500C66—H66A0.9800
C25—C261.371 (3)C66—H66B0.9800
C25—H250.9500C66—H66C0.9800
C26—C271.397 (3)
O12—Mg1—O11109.28 (5)C26—C25—H25120.4
O12—Mg1—O21128.01 (5)C24—C25—H25120.4
O11—Mg1—O2181.33 (4)C25—C26—C27120.5 (2)
O12—Mg1—O13122.63 (5)C25—C26—H26119.8
O11—Mg1—O1390.42 (5)C27—C26—H26119.8
O21—Mg1—O13107.49 (5)C22—C27—C26120.88 (18)
O12—Mg1—O1491.00 (5)C22—C27—H27119.6
O11—Mg1—O14158.56 (5)C26—C27—H27119.6
O21—Mg1—O1491.74 (5)O12—C31—C32120.80 (13)
O13—Mg1—O1472.23 (5)O12—C31—C36120.44 (13)
O12—Mg1—Mg2134.30 (4)C32—C31—C36118.77 (13)
O11—Mg1—Mg240.76 (3)C33—C32—C31118.73 (13)
O21—Mg1—Mg241.32 (3)C33—C32—C37119.16 (13)
O13—Mg1—Mg295.73 (4)C31—C32—C37122.11 (13)
O14—Mg1—Mg2126.63 (4)C34—C33—C32123.15 (14)
O22—Mg2—O11121.16 (5)C34—C33—H33118.4
O22—Mg2—O21124.34 (5)C32—C33—H33118.4
O11—Mg2—O2184.00 (5)C33—C34—C35117.56 (14)
O22—Mg2—O23101.36 (5)C33—C34—C39120.87 (15)
O11—Mg2—O23110.06 (5)C35—C34—C39121.57 (14)
O21—Mg2—O23115.90 (5)C34—C35—C36123.00 (14)
O22—Mg2—Mg1130.32 (4)C34—C35—H35118.5
O11—Mg2—Mg142.35 (3)C36—C35—H35118.5
O21—Mg2—Mg142.44 (3)C35—C36—C31118.74 (13)
O23—Mg2—Mg1127.99 (4)C35—C36—C38119.46 (13)
C11—O11—Mg2129.76 (9)C31—C36—C38121.80 (13)
C11—O11—Mg1132.84 (9)C52—C37—C53109.48 (14)
Mg2—O11—Mg196.89 (5)C52—C37—C51106.07 (14)
C31—O12—Mg1176.91 (10)C53—C37—C51107.29 (13)
C2A—O13—C1A119.5 (16)C52—C37—C32111.04 (13)
C1B—O13—C2B115.4 (17)C53—C37—C32110.42 (13)
C2A—O13—Mg1112.1 (2)C51—C37—C32112.36 (13)
C1B—O13—Mg1128.4 (17)C55—C38—C56106.74 (14)
C1A—O13—Mg1126.9 (17)C55—C38—C54107.15 (14)
C2B—O13—Mg1116.2 (2)C56—C38—C54109.57 (14)
C4—O14—C3B118.3 (3)C55—C38—C36112.54 (13)
C4—O14—C3A105.9 (3)C56—C38—C36110.51 (13)
C4—O14—Mg1130.47 (12)C54—C38—C36110.21 (13)
C3B—O14—Mg1110.3 (3)C34—C39—H39A109.5
C3A—O14—Mg1114.7 (3)C34—C39—H39B109.5
C21—O21—Mg2135.55 (9)H39A—C39—H39B109.5
C21—O21—Mg1126.23 (9)C34—C39—H39C109.5
Mg2—O21—Mg196.24 (5)H39A—C39—H39C109.5
C41—O22—Mg2159.20 (10)H39B—C39—H39C109.5
C8—O23—C5108.98 (12)O22—C41—C46120.55 (13)
C8—O23—Mg2128.24 (10)O22—C41—C42120.84 (13)
C5—O23—Mg2122.74 (10)C46—C41—C42118.61 (13)
O13—C1A—H1AA109.5C43—C42—C41118.88 (14)
O13—C1A—H1AB109.5C43—C42—C47119.91 (14)
H1AA—C1A—H1AB109.5C41—C42—C47121.21 (13)
O13—C1A—H1AC109.5C44—C43—C42122.79 (14)
H1AA—C1A—H1AC109.5C44—C43—H43118.6
H1AB—C1A—H1AC109.5C42—C43—H43118.6
O13—C2A—C3A104.5 (4)C43—C44—C45117.64 (14)
O13—C2A—H2AA110.9C43—C44—C49121.11 (14)
C3A—C2A—H2AA110.9C45—C44—C49121.24 (14)
O13—C2A—H2AB110.9C44—C45—C46122.98 (14)
C3A—C2A—H2AB110.9C44—C45—H45118.5
H2AA—C2A—H2AB108.9C46—C45—H45118.5
O14—C3A—C2A108.0 (5)C45—C46—C41118.69 (13)
O14—C3A—H3AA110.1C45—C46—C48119.78 (13)
C2A—C3A—H3AA110.1C41—C46—C48121.53 (13)
O14—C3A—H3AB110.1C61—C47—C63110.74 (14)
C2A—C3A—H3AB110.1C61—C47—C42110.80 (13)
H3AA—C3A—H3AB108.4C63—C47—C42110.25 (14)
O13—C1B—H1BA109.5C61—C47—C62106.33 (14)
O13—C1B—H1BB109.5C63—C47—C62106.46 (14)
H1BA—C1B—H1BB109.5C42—C47—C62112.13 (13)
O13—C1B—H1BC109.5C65—C48—C64106.98 (15)
H1BA—C1B—H1BC109.5C65—C48—C66110.33 (13)
H1BB—C1B—H1BC109.5C64—C48—C66106.03 (14)
O13—C2B—C3B108.8 (4)C65—C48—C46110.88 (14)
O13—C2B—H2BA109.9C64—C48—C46111.99 (13)
C3B—C2B—H2BA109.9C66—C48—C46110.48 (13)
O13—C2B—H2BB109.9C44—C49—H49A109.5
C3B—C2B—H2BB109.9C44—C49—H49B109.5
H2BA—C2B—H2BB108.3H49A—C49—H49B109.5
O14—C3B—C2B102.2 (4)C44—C49—H49C109.5
O14—C3B—H3BA111.3H49A—C49—H49C109.5
C2B—C3B—H3BA111.3H49B—C49—H49C109.5
O14—C3B—H3BB111.3C37—C51—H51A109.5
C2B—C3B—H3BB111.3C37—C51—H51B109.5
H3BA—C3B—H3BB109.2H51A—C51—H51B109.5
O14—C4—H4A109.5C37—C51—H51C109.5
O14—C4—H4B109.5H51A—C51—H51C109.5
H4A—C4—H4B109.5H51B—C51—H51C109.5
O14—C4—H4C109.5C37—C52—H52A109.5
H4A—C4—H4C109.5C37—C52—H52B109.5
H4B—C4—H4C109.5H52A—C52—H52B109.5
O23—C5—C6105.25 (14)C37—C52—H52C109.5
O23—C5—H5A110.7H52A—C52—H52C109.5
C6—C5—H5A110.7H52B—C52—H52C109.5
O23—C5—H5B110.7C37—C53—H53A109.5
C6—C5—H5B110.7C37—C53—H53B109.5
H5A—C5—H5B108.8H53A—C53—H53B109.5
C5—C6—C7101.59 (15)C37—C53—H53C109.5
C5—C6—H6A111.5H53A—C53—H53C109.5
C7—C6—H6A111.5H53B—C53—H53C109.5
C5—C6—H6B111.5C38—C54—H54A109.5
C7—C6—H6B111.5C38—C54—H54B109.5
H6A—C6—H6B109.3H54A—C54—H54B109.5
C8—C7—C6103.11 (16)C38—C54—H54C109.5
C8—C7—H7A111.1H54A—C54—H54C109.5
C6—C7—H7A111.1H54B—C54—H54C109.5
C8—C7—H7B111.1C38—C55—H55A109.5
C6—C7—H7B111.1C38—C55—H55B109.5
H7A—C7—H7B109.1H55A—C55—H55B109.5
O23—C8—C7104.90 (15)C38—C55—H55C109.5
O23—C8—H8A110.8H55A—C55—H55C109.5
C7—C8—H8A110.8H55B—C55—H55C109.5
O23—C8—H8B110.8C38—C56—H56A109.5
C7—C8—H8B110.8C38—C56—H56B109.5
H8A—C8—H8B108.8H56A—C56—H56B109.5
O11—C11—C12113.48 (12)C38—C56—H56C109.5
O11—C11—H11A108.9H56A—C56—H56C109.5
C12—C11—H11A108.9H56B—C56—H56C109.5
O11—C11—H11B108.9C47—C61—H61A109.5
C12—C11—H11B108.9C47—C61—H61B109.5
H11A—C11—H11B107.7H61A—C61—H61B109.5
C13—C12—C17118.68 (15)C47—C61—H61C109.5
C13—C12—C11120.64 (14)H61A—C61—H61C109.5
C17—C12—C11120.67 (14)H61B—C61—H61C109.5
C12—C13—C14120.97 (17)C47—C62—H62A109.5
C12—C13—H13119.5C47—C62—H62B109.5
C14—C13—H13119.5H62A—C62—H62B109.5
C15—C14—C13119.76 (18)C47—C62—H62C109.5
C15—C14—H14120.1H62A—C62—H62C109.5
C13—C14—H14120.1H62B—C62—H62C109.5
C14—C15—C16119.80 (17)C47—C63—H63A109.5
C14—C15—H15120.1C47—C63—H63B109.5
C16—C15—H15120.1H63A—C63—H63B109.5
C15—C16—C17120.54 (17)C47—C63—H63C109.5
C15—C16—H16119.7H63A—C63—H63C109.5
C17—C16—H16119.7H63B—C63—H63C109.5
C16—C17—C12120.24 (17)C48—C64—H64A109.5
C16—C17—H17119.9C48—C64—H64B109.5
C12—C17—H17119.9H64A—C64—H64B109.5
O21—C21—C22116.27 (14)C48—C64—H64C109.5
O21—C21—H21A108.2H64A—C64—H64C109.5
C22—C21—H21A108.2H64B—C64—H64C109.5
O21—C21—H21B108.2C48—C65—H65A109.5
C22—C21—H21B108.2C48—C65—H65B109.5
H21A—C21—H21B107.4H65A—C65—H65B109.5
C27—C22—C23118.30 (17)C48—C65—H65C109.5
C27—C22—C21123.79 (15)H65A—C65—H65C109.5
C23—C22—C21117.91 (16)H65B—C65—H65C109.5
C24—C23—C22120.4 (2)C48—C66—H66A109.5
C24—C23—H23119.8C48—C66—H66B109.5
C22—C23—H23119.8H66A—C66—H66B109.5
C25—C24—C23120.77 (19)C48—C66—H66C109.5
C25—C24—H24119.6H66A—C66—H66C109.5
C23—C24—H24119.6H66B—C66—H66C109.5
C26—C25—C24119.13 (19)
O11—Mg2—O22—C41140.5 (3)C31—C32—C33—C340.0 (2)
O21—Mg2—O22—C41114.1 (3)C37—C32—C33—C34179.75 (14)
O23—Mg2—O22—C4118.5 (3)C32—C33—C34—C351.8 (2)
Mg1—Mg2—O22—C41167.8 (3)C32—C33—C34—C39178.81 (15)
C1B—O13—C2A—C3A151.3 (13)C33—C34—C35—C361.4 (2)
C1A—O13—C2A—C3A134.1 (13)C39—C34—C35—C36179.18 (14)
C2B—O13—C2A—C3A45.6 (5)C34—C35—C36—C310.7 (2)
Mg1—O13—C2A—C3A58.8 (4)C34—C35—C36—C38179.98 (14)
C4—O14—C3A—C2A171.3 (4)O12—C31—C36—C35177.38 (13)
C3B—O14—C3A—C2A64.9 (13)C32—C31—C36—C352.4 (2)
Mg1—O14—C3A—C2A20.3 (5)O12—C31—C36—C381.9 (2)
O13—C2A—C3A—O1449.1 (5)C32—C31—C36—C38178.26 (13)
C2A—O13—C2B—C3B62.1 (6)C33—C32—C37—C52122.89 (15)
C1B—O13—C2B—C3B150.1 (11)C31—C32—C37—C5256.82 (18)
C1A—O13—C2B—C3B170.0 (12)C33—C32—C37—C53115.47 (15)
Mg1—O13—C2B—C3B28.1 (4)C31—C32—C37—C5364.82 (19)
C4—O14—C3B—C2B113.1 (4)C33—C32—C37—C514.3 (2)
C3A—O14—C3B—C2B48.0 (13)C31—C32—C37—C51175.43 (14)
Mg1—O14—C3B—C2B57.1 (4)C35—C36—C38—C553.4 (2)
O13—C2B—C3B—O1454.1 (5)C31—C36—C38—C55177.30 (14)
C8—O23—C5—C614.77 (19)C35—C36—C38—C56122.60 (15)
Mg2—O23—C5—C6162.99 (12)C31—C36—C38—C5658.08 (18)
O23—C5—C6—C733.7 (2)C35—C36—C38—C54116.15 (16)
C5—C6—C7—C840.0 (2)C31—C36—C38—C5463.18 (19)
C5—O23—C8—C710.7 (2)Mg2—O22—C41—C4682.3 (3)
Mg2—O23—C8—C7171.65 (13)Mg2—O22—C41—C4298.3 (3)
C6—C7—C8—O2331.6 (2)O22—C41—C42—C43173.45 (14)
Mg2—O11—C11—C1288.34 (15)C46—C41—C42—C437.2 (2)
Mg1—O11—C11—C12101.75 (14)O22—C41—C42—C477.6 (2)
O11—C11—C12—C13128.61 (15)C46—C41—C42—C47171.82 (14)
O11—C11—C12—C1751.83 (19)C41—C42—C43—C443.1 (2)
C17—C12—C13—C140.2 (3)C47—C42—C43—C44175.89 (15)
C11—C12—C13—C14179.78 (16)C42—C43—C44—C452.1 (2)
C12—C13—C14—C150.4 (3)C42—C43—C44—C49179.25 (16)
C13—C14—C15—C160.3 (3)C43—C44—C45—C463.3 (2)
C14—C15—C16—C170.5 (3)C49—C44—C45—C46178.07 (16)
C15—C16—C17—C121.2 (3)C44—C45—C46—C410.8 (2)
C13—C12—C17—C161.0 (2)C44—C45—C46—C48179.20 (15)
C11—C12—C17—C16179.43 (15)O22—C41—C46—C45174.55 (14)
Mg2—O21—C21—C2270.13 (18)C42—C41—C46—C456.1 (2)
Mg1—O21—C21—C22129.93 (12)O22—C41—C46—C485.4 (2)
O21—C21—C22—C270.5 (2)C42—C41—C46—C48173.97 (14)
O21—C21—C22—C23179.63 (14)C43—C42—C47—C61111.45 (16)
C27—C22—C23—C240.1 (3)C41—C42—C47—C6169.58 (19)
C21—C22—C23—C24179.89 (17)C43—C42—C47—C63125.61 (16)
C22—C23—C24—C250.2 (3)C41—C42—C47—C6353.37 (19)
C23—C24—C25—C260.4 (3)C43—C42—C47—C627.2 (2)
C24—C25—C26—C270.3 (3)C41—C42—C47—C62171.79 (15)
C23—C22—C27—C260.2 (3)C45—C46—C48—C65124.55 (16)
C21—C22—C27—C26179.98 (16)C41—C46—C48—C6555.48 (19)
C25—C26—C27—C220.0 (3)C45—C46—C48—C645.1 (2)
O12—C31—C32—C33177.71 (13)C41—C46—C48—C64174.89 (15)
C36—C31—C32—C332.1 (2)C45—C46—C48—C66112.80 (16)
O12—C31—C32—C372.6 (2)C41—C46—C48—C6667.16 (19)
C36—C31—C32—C37177.64 (13)
Bis(2,6-di-tert-butyl-4-methylphenolato)-1κO,3κO- tetrakis(µ-2-methylphenolato)-1:2κ4O:O;2:3κ4O:O-bis(tetrahydrofuran)-1κO,3κO-trimagnesium(II) (II) top
Crystal data top
[Mg3O4(C7H7O)4(C15H23O)2(C4H8O)2]F(000) = 2344
Mr = 1084.30Dx = 1.155 Mg m3
Monoclinic, C2/cMo Kα radiation, λ = 0.71073 Å
a = 23.1969 (17) ÅCell parameters from 8057 reflections
b = 11.2068 (8) Åθ = 2.8–30.2°
c = 24.3880 (17) ŵ = 0.10 mm1
β = 100.344 (1)°T = 150 K
V = 6236.9 (8) Å3Prism, colourless
Z = 40.45 × 0.25 × 0.20 mm
Data collection top
Bruker SMART APEXII area-detector
diffractometer
8299 independent reflections
Radiation source: fine-focus sealed tube6086 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.028
ω scansθmax = 29.0°, θmin = 2.1°
Absorption correction: multi-scan
(SADABS; Sheldrick, 1997)
h = 3131
Tmin = 0.676, Tmax = 0.746k = 1515
33975 measured reflectionsl = 3233
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.049Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.144H-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 parametersΔρmax = 0.43 e Å3
72 restraintsΔρmin = 0.30 e Å3
Special details top

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.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
Mg10.41987 (2)0.40278 (4)0.33096 (2)0.02854 (12)
Mg20.50000.42428 (6)0.25000.02750 (15)
O10.35234 (4)0.45465 (10)0.35300 (4)0.0368 (2)
C110.31398 (6)0.44795 (14)0.38772 (6)0.0321 (3)
C120.26859 (6)0.36135 (16)0.37923 (6)0.0375 (3)
C130.23303 (7)0.35077 (17)0.41968 (7)0.0437 (4)
H130.20340.29130.41480.052*
C140.23908 (7)0.42280 (16)0.46642 (6)0.0395 (4)
C150.28067 (7)0.51182 (16)0.47174 (6)0.0385 (3)
H150.28430.56390.50290.046*
C160.31772 (6)0.52872 (14)0.43326 (6)0.0360 (3)
C170.25651 (7)0.28452 (19)0.32624 (7)0.0518 (5)
C180.35974 (8)0.63597 (17)0.43946 (8)0.0507 (4)
C190.19903 (8)0.4097 (2)0.50883 (8)0.0548 (5)
H19A0.21890.44020.54500.082*
H19B0.18940.32530.51250.082*
H19C0.16290.45510.49640.082*
C10.20028 (10)0.2093 (3)0.32330 (10)0.0802 (8)
H1A0.16710.26210.32550.120*
H1B0.20530.15290.35450.120*
H1C0.19270.16510.28810.120*
C20.24745 (9)0.3641 (2)0.27421 (8)0.0672 (6)
H2A0.21250.41370.27350.101*
H2B0.24230.31400.24080.101*
H2C0.28180.41550.27510.101*
C30.30646 (9)0.19468 (18)0.32452 (9)0.0591 (5)
H3A0.29710.14590.29080.089*
H3B0.31090.14300.35740.089*
H3C0.34310.23800.32430.089*
C40.35066 (11)0.7190 (2)0.48756 (11)0.0753 (7)
H4A0.35910.67520.52290.113*
H4B0.31000.74710.48120.113*
H4C0.37710.78760.48920.113*
C50.34763 (10)0.71137 (19)0.38629 (11)0.0675 (6)
H5A0.35100.66130.35410.101*
H5B0.37610.77660.38910.101*
H5C0.30800.74450.38160.101*
C60.42381 (8)0.5953 (2)0.45219 (9)0.0574 (5)
H6A0.43140.54060.42290.086*
H6B0.43140.55420.48830.086*
H6C0.44960.66490.45350.086*
O20.48696 (4)0.50074 (9)0.31832 (4)0.0349 (2)
C210.51192 (7)0.59821 (13)0.34654 (6)0.0348 (3)
C220.48993 (8)0.71135 (15)0.33150 (7)0.0443 (4)
C230.51822 (10)0.80854 (17)0.36060 (9)0.0573 (5)
H230.50440.88680.35060.069*
C240.56521 (10)0.79461 (19)0.40307 (9)0.0606 (6)
H240.58360.86260.42190.073*
C250.58562 (8)0.68262 (19)0.41829 (8)0.0513 (5)
H250.61800.67260.44790.062*
C260.55897 (7)0.58396 (16)0.39039 (7)0.0402 (4)
H260.57280.50620.40120.048*
C270.43842 (10)0.7265 (2)0.28539 (8)0.0616 (5)
H27A0.40780.66940.29030.092*
H27B0.45060.71220.24950.092*
H27C0.42320.80790.28620.092*
O30.43020 (4)0.33412 (9)0.25932 (4)0.0326 (2)
C31A0.39423 (12)0.2831 (2)0.21716 (9)0.0380 (9)0.537 (4)
C32A0.38973 (12)0.1603 (2)0.20943 (11)0.0553 (10)0.537 (4)
C33A0.35263 (15)0.1140 (2)0.16321 (13)0.0777 (13)0.537 (4)
H33A0.34960.03010.15790.093*0.537 (4)
C34A0.32003 (14)0.1905 (3)0.12473 (10)0.0894 (15)0.537 (4)
H34A0.29470.15880.09310.107*0.537 (4)
C35A0.32452 (12)0.3132 (3)0.13246 (10)0.0770 (13)0.537 (4)
H35A0.30220.36550.10620.092*0.537 (4)
C36A0.36162 (12)0.3595 (2)0.17868 (11)0.0501 (10)0.537 (4)
H36A0.36470.44340.18400.060*0.537 (4)
C37A0.4212 (2)0.0773 (4)0.2516 (2)0.0765 (16)0.537 (4)
H37A0.42360.00150.23480.115*0.537 (4)
H37B0.40010.07090.28290.115*0.537 (4)
H37C0.46090.10750.26510.115*0.537 (4)
C31B0.40110 (14)0.2520 (2)0.22247 (12)0.0353 (10)0.463 (4)
C32B0.35930 (12)0.2811 (2)0.17609 (12)0.0466 (10)0.463 (4)
C33B0.33457 (14)0.1921 (3)0.13960 (11)0.0682 (13)0.463 (4)
H33B0.30600.21200.10790.082*0.463 (4)
C34B0.35165 (17)0.0740 (3)0.14949 (14)0.0790 (15)0.463 (4)
H34B0.33470.01320.12450.095*0.463 (4)
C35B0.39345 (16)0.0449 (2)0.19587 (14)0.0698 (13)0.463 (4)
H35B0.40510.03580.20260.084*0.463 (4)
C36B0.41817 (14)0.1339 (3)0.23236 (12)0.0503 (10)0.463 (4)
H36B0.44670.11400.26410.060*0.463 (4)
C37B0.3389 (2)0.4050 (5)0.1664 (3)0.0708 (18)0.463 (4)
H37D0.30930.40880.13230.106*0.463 (4)
H37E0.37210.45630.16240.106*0.463 (4)
H37F0.32170.43230.19810.106*0.463 (4)
O40.45722 (5)0.28849 (11)0.39011 (4)0.0394 (3)
C410.43399 (9)0.2524 (2)0.43896 (8)0.0563 (5)
H41A0.39060.25190.43100.068*
H41B0.44750.30700.47060.068*
C420.45724 (14)0.1306 (3)0.45167 (13)0.0978 (10)
H42A0.46750.11860.49250.117*
H42B0.42760.07020.43610.117*
C430.50903 (12)0.1193 (2)0.42639 (12)0.0784 (7)
H43A0.50670.04590.40350.094*
H43B0.54460.11480.45560.094*
C440.51146 (9)0.2257 (2)0.39112 (9)0.0595 (5)
H44A0.54510.27680.40700.071*
H44B0.51570.20180.35300.071*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Mg10.0266 (2)0.0353 (3)0.0265 (2)0.00258 (18)0.01210 (17)0.00349 (18)
Mg20.0275 (3)0.0310 (3)0.0269 (3)0.0000.0129 (2)0.000
O10.0291 (5)0.0504 (6)0.0349 (5)0.0006 (4)0.0164 (4)0.0025 (5)
C110.0250 (6)0.0454 (8)0.0277 (7)0.0049 (6)0.0100 (5)0.0022 (6)
C120.0285 (7)0.0544 (9)0.0316 (7)0.0011 (6)0.0110 (6)0.0047 (7)
C130.0340 (8)0.0598 (10)0.0410 (8)0.0085 (7)0.0173 (7)0.0043 (8)
C140.0326 (7)0.0589 (10)0.0301 (7)0.0036 (7)0.0137 (6)0.0018 (7)
C150.0326 (7)0.0544 (9)0.0305 (7)0.0054 (7)0.0106 (6)0.0049 (7)
C160.0288 (7)0.0464 (8)0.0347 (7)0.0046 (6)0.0107 (6)0.0020 (6)
C170.0355 (8)0.0808 (13)0.0433 (9)0.0179 (8)0.0183 (7)0.0227 (9)
C180.0457 (9)0.0541 (10)0.0588 (11)0.0081 (8)0.0266 (8)0.0180 (9)
C190.0500 (10)0.0800 (14)0.0414 (9)0.0076 (9)0.0271 (8)0.0042 (9)
C10.0527 (12)0.124 (2)0.0722 (14)0.0433 (13)0.0320 (11)0.0521 (14)
C20.0497 (11)0.1186 (19)0.0336 (9)0.0038 (12)0.0080 (8)0.0161 (11)
C30.0558 (11)0.0623 (12)0.0673 (12)0.0198 (9)0.0333 (10)0.0280 (10)
C40.0690 (14)0.0731 (15)0.0951 (17)0.0214 (11)0.0457 (13)0.0436 (13)
C50.0726 (14)0.0480 (11)0.0921 (17)0.0023 (10)0.0425 (13)0.0020 (11)
C60.0403 (9)0.0768 (13)0.0597 (11)0.0151 (9)0.0210 (8)0.0263 (10)
O20.0353 (5)0.0374 (5)0.0359 (5)0.0099 (4)0.0171 (4)0.0110 (4)
C210.0377 (8)0.0379 (8)0.0338 (7)0.0095 (6)0.0204 (6)0.0091 (6)
C220.0550 (10)0.0437 (9)0.0386 (8)0.0004 (7)0.0200 (7)0.0047 (7)
C230.0838 (15)0.0370 (9)0.0574 (11)0.0065 (9)0.0297 (11)0.0103 (8)
C240.0725 (14)0.0567 (12)0.0583 (12)0.0258 (10)0.0274 (10)0.0268 (10)
C250.0432 (9)0.0722 (13)0.0416 (9)0.0172 (9)0.0164 (7)0.0164 (9)
C260.0369 (8)0.0488 (9)0.0392 (8)0.0064 (7)0.0187 (7)0.0042 (7)
C270.0722 (13)0.0678 (13)0.0463 (10)0.0162 (11)0.0145 (9)0.0022 (9)
O30.0325 (5)0.0396 (5)0.0286 (5)0.0088 (4)0.0133 (4)0.0082 (4)
C31A0.0339 (17)0.0557 (19)0.0302 (17)0.0178 (15)0.0211 (14)0.0090 (14)
C32A0.056 (2)0.066 (2)0.0532 (19)0.0331 (17)0.0358 (16)0.0255 (17)
C33A0.073 (2)0.108 (3)0.063 (2)0.059 (2)0.0419 (19)0.048 (2)
C34A0.068 (2)0.147 (4)0.058 (2)0.059 (2)0.0249 (19)0.039 (2)
C35A0.0507 (19)0.139 (3)0.0408 (18)0.023 (2)0.0083 (15)0.008 (2)
C36A0.0323 (17)0.090 (3)0.0303 (15)0.0107 (18)0.0113 (13)0.0021 (18)
C37A0.083 (3)0.042 (2)0.119 (4)0.002 (2)0.059 (3)0.000 (2)
C31B0.0314 (18)0.047 (2)0.0310 (18)0.0145 (15)0.0150 (14)0.0154 (15)
C32B0.0333 (16)0.076 (2)0.0338 (17)0.0198 (18)0.0151 (14)0.0112 (18)
C33B0.047 (2)0.113 (3)0.047 (2)0.040 (2)0.0162 (19)0.030 (2)
C34B0.081 (3)0.100 (3)0.065 (3)0.045 (3)0.035 (2)0.042 (2)
C35B0.084 (3)0.058 (2)0.079 (3)0.023 (2)0.045 (2)0.023 (2)
C36B0.062 (2)0.044 (2)0.052 (2)0.015 (2)0.0288 (19)0.0097 (18)
C37B0.042 (3)0.099 (4)0.079 (4)0.013 (3)0.029 (3)0.038 (3)
O40.0365 (6)0.0528 (7)0.0327 (5)0.0078 (5)0.0163 (4)0.0074 (5)
C410.0592 (11)0.0761 (13)0.0405 (9)0.0180 (10)0.0275 (8)0.0190 (9)
C420.115 (2)0.0818 (17)0.116 (2)0.0388 (16)0.0722 (19)0.0542 (17)
C430.0900 (17)0.0507 (12)0.1009 (19)0.0234 (12)0.0344 (15)0.0118 (12)
C440.0469 (10)0.0826 (14)0.0538 (11)0.0262 (10)0.0222 (8)0.0183 (10)
Geometric parameters (Å, º) top
Mg1—O11.8394 (11)C23—C241.371 (3)
Mg1—O31.9627 (10)C23—H230.9500
Mg1—O21.9733 (11)C24—C251.369 (3)
Mg1—O42.0058 (12)C24—H240.9500
Mg1—Mg22.9545 (4)C25—C261.384 (2)
Mg2—O2i1.9451 (10)C25—H250.9500
Mg2—O21.9451 (10)C26—H260.9500
Mg2—O31.9561 (10)C27—H27A0.9800
Mg2—O3i1.9561 (10)C27—H27B0.9800
Mg2—Mg1i2.9544 (4)C27—H27C0.9800
O1—C111.3360 (16)O3—C31A1.331 (2)
C11—C121.419 (2)O3—C31B1.376 (2)
C11—C161.423 (2)C31A—C32A1.3900
C12—C131.400 (2)C31A—C36A1.3900
C12—C171.536 (2)C32A—C33A1.3900
C13—C141.383 (2)C32A—C37A1.479 (6)
C13—H130.9500C33A—C34A1.3900
C14—C151.378 (2)C33A—H33A0.9500
C14—C191.517 (2)C34A—C35A1.3900
C15—C161.395 (2)C34A—H34A0.9500
C15—H150.9500C35A—C36A1.3900
C16—C181.538 (2)C35A—H35A0.9500
C17—C21.535 (3)C36A—H36A0.9500
C17—C31.541 (3)C37A—H37A0.9800
C17—C11.544 (3)C37A—H37B0.9800
C18—C51.531 (3)C37A—H37C0.9800
C18—C61.532 (3)C31B—C32B1.3900
C18—C41.541 (3)C31B—C36B1.3900
C19—H19A0.9800C32B—C33B1.3900
C19—H19B0.9800C32B—C37B1.472 (6)
C19—H19C0.9800C33B—C34B1.3900
C1—H1A0.9800C33B—H33B0.9500
C1—H1B0.9800C34B—C35B1.3900
C1—H1C0.9800C34B—H34B0.9500
C2—H2A0.9800C35B—C36B1.3900
C2—H2B0.9800C35B—H35B0.9500
C2—H2C0.9800C36B—H36B0.9500
C3—H3A0.9800C37B—H37D0.9800
C3—H3B0.9800C37B—H37E0.9800
C3—H3C0.9800C37B—H37F0.9800
C4—H4A0.9800O4—C441.438 (2)
C4—H4B0.9800O4—C411.4502 (18)
C4—H4C0.9800C41—C421.480 (3)
C5—H5A0.9800C41—H41A0.9900
C5—H5B0.9800C41—H41B0.9900
C5—H5C0.9800C42—C431.451 (3)
C6—H6A0.9800C42—H42A0.9900
C6—H6B0.9800C42—H42B0.9900
C6—H6C0.9800C43—C441.477 (3)
O2—C211.3634 (17)C43—H43A0.9900
C21—C221.391 (2)C43—H43B0.9900
C21—C261.393 (2)C44—H44A0.9900
C22—C231.398 (3)C44—H44B0.9900
C22—C271.496 (3)
O1—Mg1—O3129.09 (5)C22—C21—C26120.42 (15)
O1—Mg1—O2127.35 (5)C21—C22—C23117.39 (17)
O3—Mg1—O281.57 (4)C21—C22—C27120.47 (16)
O1—Mg1—O4105.79 (5)C23—C22—C27122.14 (18)
O3—Mg1—O4106.50 (5)C24—C23—C22122.14 (19)
O2—Mg1—O4102.52 (5)C24—C23—H23118.9
O1—Mg1—Mg2147.20 (4)C22—C23—H23118.9
O3—Mg1—Mg240.98 (3)C25—C24—C23119.90 (17)
O2—Mg1—Mg240.70 (3)C25—C24—H24120.0
O4—Mg1—Mg2106.89 (3)C23—C24—H24120.0
O2i—Mg2—O2127.72 (7)C24—C25—C26119.79 (18)
O2i—Mg2—O3125.91 (4)C24—C25—H25120.1
O2—Mg2—O382.46 (4)C26—C25—H25120.1
O2i—Mg2—O3i82.46 (4)C25—C26—C21120.32 (17)
O2—Mg2—O3i125.90 (4)C25—C26—H26119.8
O3—Mg2—O3i117.80 (7)C21—C26—H26119.8
O2i—Mg2—Mg1i41.42 (3)C22—C27—H27A109.5
O2—Mg2—Mg1i145.26 (4)C22—C27—H27B109.5
O3—Mg2—Mg1i131.97 (4)H27A—C27—H27B109.5
O3i—Mg2—Mg1i41.15 (3)C22—C27—H27C109.5
O2i—Mg2—Mg1145.26 (3)H27A—C27—H27C109.5
O2—Mg2—Mg141.42 (3)H27B—C27—H27C109.5
O3—Mg2—Mg141.15 (3)C31A—O3—Mg2123.32 (14)
O3i—Mg2—Mg1131.97 (4)C31B—O3—Mg2126.09 (16)
Mg1i—Mg2—Mg1170.64 (3)C31A—O3—Mg1134.11 (14)
C11—O1—Mg1150.07 (10)C31B—O3—Mg1136.03 (17)
O1—C11—C12120.47 (13)Mg2—O3—Mg197.86 (4)
O1—C11—C16120.29 (14)O3—C31A—C32A123.46 (19)
C12—C11—C16119.23 (13)O3—C31A—C36A116.50 (19)
C13—C12—C11118.07 (14)C32A—C31A—C36A120.0
C13—C12—C17120.24 (14)C31A—C32A—C33A120.0
C11—C12—C17121.63 (13)C31A—C32A—C37A120.8 (3)
C14—C13—C12123.08 (15)C33A—C32A—C37A119.1 (3)
C14—C13—H13118.5C34A—C33A—C32A120.0
C12—C13—H13118.5C34A—C33A—H33A120.0
C15—C14—C13117.77 (14)C32A—C33A—H33A120.0
C15—C14—C19120.69 (15)C33A—C34A—C35A120.0
C13—C14—C19121.45 (16)C33A—C34A—H34A120.0
C14—C15—C16122.74 (15)C35A—C34A—H34A120.0
C14—C15—H15118.6C36A—C35A—C34A120.0
C16—C15—H15118.6C36A—C35A—H35A120.0
C15—C16—C11118.69 (14)C34A—C35A—H35A120.0
C15—C16—C18119.76 (14)C35A—C36A—C31A120.0
C11—C16—C18121.51 (13)C35A—C36A—H36A120.0
C2—C17—C12110.29 (17)C31A—C36A—H36A120.0
C2—C17—C3110.45 (15)C32A—C37A—H37A109.5
C12—C17—C3111.38 (15)C32A—C37A—H37B109.5
C2—C17—C1106.86 (18)H37A—C37A—H37B109.5
C12—C17—C1111.73 (14)C32A—C37A—H37C109.5
C3—C17—C1105.97 (18)H37A—C37A—H37C109.5
C5—C18—C6111.09 (16)H37B—C37A—H37C109.5
C5—C18—C16109.36 (16)O3—C31B—C32B124.3 (2)
C6—C18—C16111.21 (16)O3—C31B—C36B115.6 (2)
C5—C18—C4106.38 (18)C32B—C31B—C36B120.0
C6—C18—C4106.60 (17)C31B—C32B—C33B120.0
C16—C18—C4112.08 (14)C31B—C32B—C37B120.6 (3)
C14—C19—H19A109.5C33B—C32B—C37B119.4 (3)
C14—C19—H19B109.5C32B—C33B—C34B120.0
H19A—C19—H19B109.5C32B—C33B—H33B120.0
C14—C19—H19C109.5C34B—C33B—H33B120.0
H19A—C19—H19C109.5C35B—C34B—C33B120.0
H19B—C19—H19C109.5C35B—C34B—H34B120.0
C17—C1—H1A109.5C33B—C34B—H34B120.0
C17—C1—H1B109.5C34B—C35B—C36B120.0
H1A—C1—H1B109.5C34B—C35B—H35B120.0
C17—C1—H1C109.5C36B—C35B—H35B120.0
H1A—C1—H1C109.5C35B—C36B—C31B120.0
H1B—C1—H1C109.5C35B—C36B—H36B120.0
C17—C2—H2A109.5C31B—C36B—H36B120.0
C17—C2—H2B109.5C32B—C37B—H37D109.5
H2A—C2—H2B109.5C32B—C37B—H37E109.5
C17—C2—H2C109.5H37D—C37B—H37E109.5
H2A—C2—H2C109.5C32B—C37B—H37F109.5
H2B—C2—H2C109.5H37D—C37B—H37F109.5
C17—C3—H3A109.5H37E—C37B—H37F109.5
C17—C3—H3B109.5C44—O4—C41107.61 (13)
H3A—C3—H3B109.5C44—O4—Mg1126.03 (10)
C17—C3—H3C109.5C41—O4—Mg1126.35 (10)
H3A—C3—H3C109.5O4—C41—C42104.72 (16)
H3B—C3—H3C109.5O4—C41—H41A110.8
C18—C4—H4A109.5C42—C41—H41A110.8
C18—C4—H4B109.5O4—C41—H41B110.8
H4A—C4—H4B109.5C42—C41—H41B110.8
C18—C4—H4C109.5H41A—C41—H41B108.9
H4A—C4—H4C109.5C43—C42—C41106.82 (19)
H4B—C4—H4C109.5C43—C42—H42A110.4
C18—C5—H5A109.5C41—C42—H42A110.4
C18—C5—H5B109.5C43—C42—H42B110.4
H5A—C5—H5B109.5C41—C42—H42B110.4
C18—C5—H5C109.5H42A—C42—H42B108.6
H5A—C5—H5C109.5C42—C43—C44107.37 (18)
H5B—C5—H5C109.5C42—C43—H43A110.2
C18—C6—H6A109.5C44—C43—H43A110.2
C18—C6—H6B109.5C42—C43—H43B110.2
H6A—C6—H6B109.5C44—C43—H43B110.2
C18—C6—H6C109.5H43A—C43—H43B108.5
H6A—C6—H6C109.5O4—C44—C43106.26 (16)
H6B—C6—H6C109.5O4—C44—H44A110.5
C21—O2—Mg2131.91 (9)C43—C44—H44A110.5
C21—O2—Mg1129.97 (8)O4—C44—H44B110.5
Mg2—O2—Mg197.88 (5)C43—C44—H44B110.5
O2—C21—C22119.66 (15)H44A—C44—H44B108.7
O2—C21—C26119.92 (14)
O3—Mg1—O1—C11120.6 (2)C23—C24—C25—C260.5 (3)
O2—Mg1—O1—C11126.9 (2)C24—C25—C26—C210.7 (2)
O4—Mg1—O1—C117.0 (2)O2—C21—C26—C25178.24 (13)
Mg2—Mg1—O1—C11178.28 (17)C22—C21—C26—C252.2 (2)
Mg1—O1—C11—C1283.4 (2)C31B—O3—C31A—C32A4.6 (8)
Mg1—O1—C11—C1697.5 (2)Mg2—O3—C31A—C32A109.80 (19)
O1—C11—C12—C13174.09 (15)Mg1—O3—C31A—C32A100.3 (2)
C16—C11—C12—C136.7 (2)C31B—O3—C31A—C36A173.1 (10)
O1—C11—C12—C178.5 (2)Mg2—O3—C31A—C36A68.0 (2)
C16—C11—C12—C17170.66 (15)Mg1—O3—C31A—C36A82.0 (2)
C11—C12—C13—C141.9 (3)O3—C31A—C32A—C33A177.7 (3)
C17—C12—C13—C14175.51 (17)C36A—C31A—C32A—C33A0.0
C12—C13—C14—C152.6 (3)O3—C31A—C32A—C37A6.1 (3)
C12—C13—C14—C19179.05 (17)C36A—C31A—C32A—C37A176.2 (3)
C13—C14—C15—C162.4 (3)C31A—C32A—C33A—C34A0.0
C19—C14—C15—C16178.79 (16)C37A—C32A—C33A—C34A176.3 (3)
C14—C15—C16—C112.4 (2)C32A—C33A—C34A—C35A0.0
C14—C15—C16—C18175.19 (16)C33A—C34A—C35A—C36A0.0
O1—C11—C16—C15173.80 (14)C34A—C35A—C36A—C31A0.0
C12—C11—C16—C157.0 (2)O3—C31A—C36A—C35A177.8 (3)
O1—C11—C16—C188.6 (2)C32A—C31A—C36A—C35A0.0
C12—C11—C16—C18170.57 (15)C31A—O3—C31B—C32B2.9 (7)
C13—C12—C17—C2123.46 (18)Mg2—O3—C31B—C32B83.4 (3)
C11—C12—C17—C253.9 (2)Mg1—O3—C31B—C32B94.8 (3)
C13—C12—C17—C3113.53 (18)C31A—O3—C31B—C36B179.6 (10)
C11—C12—C17—C369.1 (2)Mg2—O3—C31B—C36B93.2 (2)
C13—C12—C17—C14.8 (3)Mg1—O3—C31B—C36B88.5 (2)
C11—C12—C17—C1172.56 (19)O3—C31B—C32B—C33B176.5 (3)
C15—C16—C18—C5122.40 (17)C36B—C31B—C32B—C33B0.0
C11—C16—C18—C555.2 (2)O3—C31B—C32B—C37B6.2 (4)
C15—C16—C18—C6114.55 (17)C36B—C31B—C32B—C37B177.3 (3)
C11—C16—C18—C667.9 (2)C31B—C32B—C33B—C34B0.0
C15—C16—C18—C44.7 (3)C37B—C32B—C33B—C34B177.4 (3)
C11—C16—C18—C4172.90 (18)C32B—C33B—C34B—C35B0.0
Mg2—O2—C21—C2285.69 (17)C33B—C34B—C35B—C36B0.0
Mg1—O2—C21—C2287.27 (16)C34B—C35B—C36B—C31B0.0
Mg2—O2—C21—C2694.72 (16)O3—C31B—C36B—C35B176.8 (3)
Mg1—O2—C21—C2692.32 (16)C32B—C31B—C36B—C35B0.0
O2—C21—C22—C23178.08 (14)C44—O4—C41—C4227.6 (3)
C26—C21—C22—C232.3 (2)Mg1—O4—C41—C42151.27 (18)
O2—C21—C22—C271.2 (2)O4—C41—C42—C4322.3 (3)
C26—C21—C22—C27178.40 (15)C41—C42—C43—C449.0 (4)
C21—C22—C23—C241.1 (3)C41—O4—C44—C4322.3 (2)
C27—C22—C23—C24179.62 (18)Mg1—O4—C44—C43156.66 (15)
C22—C23—C24—C250.3 (3)C42—C43—C44—O47.9 (3)
Symmetry code: (i) x+1, y, z+1/2.
Bis(µ3-2-aminoethanolato-κ4O:O:O,N)tetrakis(µ2-2-aminoethanolato-κ3O:O,N)bis(2,6-di-tert-butyl-4-methylphenolatoκO)tetramagnesium(II) (III) top
Crystal data top
[Mg4(C2H6NO)6(C15H23O)2]F(000) = 976
Mr = 896.37Dx = 1.201 Mg m3
Monoclinic, P21/cMo Kα radiation, λ = 0.71073 Å
a = 8.9590 (5) ÅCell parameters from 9368 reflections
b = 20.4643 (11) Åθ = 2.5–30.4°
c = 13.5552 (7) ŵ = 0.13 mm1
β = 94.3180 (8)°T = 150 K
V = 2478.2 (2) Å3Prism, colourless
Z = 20.25 × 0.20 × 0.20 mm
Data collection top
Bruker SMART APEXII area-detector
diffractometer
6587 independent reflections
Radiation source: fine-focus sealed tube5354 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.026
ω scansθmax = 29.0°, θmin = 2.3°
Absorption correction: multi-scan
(SADABS; Sheldrick, 1997)
h = 1212
Tmin = 0.677, Tmax = 0.746k = 2727
27344 measured reflectionsl = 1818
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.038Hydrogen site location: mixed
wR(F2) = 0.111H 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 parametersΔρmax = 0.43 e Å3
0 restraintsΔρmin = 0.23 e Å3
Special details top

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.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Mg10.45995 (4)0.60324 (2)0.61443 (3)0.01705 (10)
Mg20.58052 (4)0.46252 (2)0.59144 (3)0.01723 (10)
N10.29616 (14)0.61557 (6)0.73181 (9)0.0267 (2)
H110.210 (2)0.6349 (11)0.7146 (16)0.055 (6)*
H120.336 (2)0.6415 (9)0.7769 (13)0.033 (4)*
O10.49767 (10)0.52186 (4)0.69127 (6)0.02202 (18)
C110.42814 (18)0.51599 (7)0.77957 (10)0.0310 (3)
H11A0.49210.53600.83410.037*
H11B0.41530.46920.79530.037*
C120.27603 (17)0.54950 (7)0.77115 (11)0.0324 (3)
H12A0.20490.52450.72630.039*
H12B0.23530.55190.83690.039*
N20.53414 (13)0.62631 (6)0.34591 (9)0.0243 (2)
H210.560 (2)0.6231 (10)0.2909 (17)0.054 (6)*
H220.481 (2)0.6615 (9)0.3461 (13)0.034 (4)*
O20.59618 (9)0.55267 (4)0.51850 (6)0.01680 (17)
C210.71643 (13)0.57643 (6)0.46717 (9)0.0204 (2)
H21A0.74590.54320.41930.024*
H21B0.80370.58510.51450.024*
C220.67017 (14)0.63891 (6)0.41277 (10)0.0241 (3)
H22A0.64920.67340.46100.029*
H22B0.75250.65420.37380.029*
N30.19228 (14)0.54470 (7)0.33047 (10)0.0315 (3)
H310.187 (2)0.5474 (10)0.2651 (18)0.056 (6)*
H320.148 (2)0.5113 (10)0.3463 (15)0.046 (6)*
O30.30886 (9)0.59252 (4)0.50414 (6)0.02061 (18)
C310.15552 (14)0.59986 (7)0.48523 (10)0.0254 (3)
H31A0.12290.64140.51440.030*
H31B0.10290.56350.51610.030*
C320.11557 (15)0.60019 (7)0.37440 (11)0.0295 (3)
H32A0.00590.59600.36060.035*
H32B0.14780.64180.34540.035*
O40.54351 (9)0.68721 (4)0.64619 (7)0.02197 (18)
C10.61964 (13)0.74211 (6)0.64825 (9)0.0194 (2)
C20.76577 (13)0.74621 (6)0.69913 (9)0.0205 (2)
C30.85212 (14)0.80184 (6)0.68545 (9)0.0240 (3)
H30.95100.80340.71610.029*
C40.80010 (15)0.85489 (6)0.62914 (10)0.0255 (3)
C50.65201 (15)0.85355 (6)0.59087 (9)0.0233 (2)
H50.61250.89100.55670.028*
C60.55844 (13)0.79970 (6)0.60024 (9)0.0204 (2)
C70.82814 (14)0.69095 (6)0.76701 (9)0.0224 (2)
C80.39338 (14)0.80288 (6)0.55940 (10)0.0233 (2)
C90.90187 (18)0.91159 (8)0.61006 (13)0.0372 (3)
H9A0.84800.94310.56610.056*
H9B0.98990.89560.57880.056*
H9C0.93380.93290.67290.056*
C410.86319 (16)0.63006 (7)0.70719 (11)0.0307 (3)
H41A0.90810.59660.75180.046*
H41B0.93340.64150.65790.046*
H41C0.77050.61310.67360.046*
C420.71638 (16)0.67297 (7)0.84327 (10)0.0304 (3)
H42A0.75460.63550.88240.046*
H42B0.61970.66170.80880.046*
H42C0.70360.71030.88710.046*
C430.97355 (15)0.71069 (7)0.82685 (11)0.0307 (3)
H43A1.00550.67530.87230.046*
H43B0.95620.75040.86480.046*
H43C1.05180.71900.78160.046*
C440.28983 (15)0.78362 (8)0.63977 (11)0.0319 (3)
H44A0.18640.78100.61080.048*
H44B0.29660.81650.69240.048*
H44C0.32040.74100.66740.048*
C450.36468 (15)0.75779 (7)0.46914 (10)0.0270 (3)
H45A0.26050.76240.44250.041*
H45B0.38370.71240.48920.041*
H45C0.43170.76990.41820.041*
C460.34748 (17)0.87229 (7)0.52507 (12)0.0339 (3)
H46A0.24120.87260.50180.051*
H46B0.40770.88560.47110.051*
H46C0.36440.90280.58050.051*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Mg10.01573 (19)0.01765 (19)0.01775 (19)0.00022 (14)0.00121 (14)0.00027 (14)
Mg20.01683 (19)0.01830 (19)0.01633 (19)0.00166 (14)0.00017 (14)0.00057 (14)
N10.0246 (6)0.0283 (6)0.0279 (6)0.0017 (5)0.0066 (4)0.0023 (5)
O10.0274 (5)0.0214 (4)0.0178 (4)0.0028 (3)0.0052 (3)0.0016 (3)
C110.0481 (8)0.0254 (6)0.0209 (6)0.0047 (6)0.0123 (6)0.0030 (5)
C120.0378 (8)0.0306 (7)0.0310 (7)0.0063 (6)0.0168 (6)0.0042 (5)
N20.0299 (6)0.0235 (5)0.0197 (5)0.0035 (4)0.0026 (4)0.0032 (4)
O20.0145 (4)0.0185 (4)0.0177 (4)0.0004 (3)0.0027 (3)0.0014 (3)
C210.0159 (5)0.0251 (6)0.0205 (5)0.0015 (4)0.0037 (4)0.0001 (4)
C220.0254 (6)0.0225 (6)0.0249 (6)0.0033 (5)0.0058 (5)0.0016 (5)
N30.0275 (6)0.0349 (7)0.0305 (6)0.0083 (5)0.0090 (5)0.0067 (5)
O30.0147 (4)0.0243 (4)0.0226 (4)0.0026 (3)0.0004 (3)0.0025 (3)
C310.0155 (6)0.0316 (7)0.0290 (6)0.0031 (5)0.0012 (5)0.0001 (5)
C320.0205 (6)0.0355 (7)0.0317 (7)0.0096 (5)0.0041 (5)0.0001 (6)
O40.0192 (4)0.0197 (4)0.0263 (4)0.0021 (3)0.0024 (3)0.0016 (3)
C10.0177 (5)0.0211 (5)0.0193 (5)0.0004 (4)0.0009 (4)0.0040 (4)
C20.0184 (5)0.0237 (6)0.0193 (5)0.0005 (4)0.0012 (4)0.0045 (4)
C30.0185 (5)0.0303 (6)0.0231 (6)0.0034 (5)0.0010 (4)0.0060 (5)
C40.0269 (6)0.0249 (6)0.0253 (6)0.0049 (5)0.0051 (5)0.0049 (5)
C50.0275 (6)0.0221 (6)0.0207 (6)0.0005 (5)0.0035 (5)0.0025 (4)
C60.0201 (5)0.0225 (6)0.0187 (5)0.0006 (4)0.0014 (4)0.0026 (4)
C70.0185 (5)0.0255 (6)0.0226 (6)0.0017 (5)0.0024 (4)0.0040 (5)
C80.0196 (6)0.0223 (6)0.0275 (6)0.0027 (4)0.0017 (5)0.0007 (5)
C90.0337 (8)0.0326 (7)0.0457 (9)0.0100 (6)0.0052 (6)0.0015 (6)
C410.0258 (6)0.0304 (7)0.0350 (7)0.0073 (5)0.0050 (5)0.0082 (6)
C420.0304 (7)0.0366 (7)0.0240 (6)0.0018 (6)0.0006 (5)0.0043 (5)
C430.0243 (6)0.0342 (7)0.0319 (7)0.0031 (5)0.0099 (5)0.0048 (6)
C440.0218 (6)0.0393 (8)0.0354 (7)0.0055 (6)0.0070 (5)0.0034 (6)
C450.0250 (6)0.0290 (6)0.0259 (6)0.0005 (5)0.0054 (5)0.0001 (5)
C460.0300 (7)0.0270 (7)0.0437 (8)0.0057 (6)0.0046 (6)0.0035 (6)
Geometric parameters (Å, º) top
Mg1—O41.9105 (9)C32—H32A0.9900
Mg1—O31.9521 (9)C32—H32B0.9900
Mg1—O11.9798 (9)O4—C11.3136 (14)
Mg1—O22.1191 (9)C1—C61.4351 (17)
Mg1—N12.2583 (12)C1—C21.4355 (16)
Mg2—O12.0020 (9)C2—C31.3966 (18)
Mg2—O3i2.0304 (9)C2—C71.5363 (17)
Mg2—O22.1028 (9)C3—C41.3874 (19)
Mg2—O2i2.1138 (9)C3—H30.9500
Mg2—N3i2.2273 (13)C4—C51.3880 (19)
Mg2—N2i2.2831 (12)C4—C91.5099 (19)
N1—C121.4697 (19)C5—C61.3961 (17)
N1—H110.88 (2)C5—H50.9500
N1—H120.866 (19)C6—C81.5408 (17)
O1—C111.3955 (15)C7—C411.5321 (18)
C11—C121.522 (2)C7—C431.5359 (17)
C11—H11A0.9900C7—C421.5370 (19)
C11—H11B0.9900C8—C441.5347 (19)
C12—H12A0.9900C8—C451.5387 (18)
C12—H12B0.9900C8—C461.5408 (18)
N2—C221.4854 (17)C9—H9A0.9800
N2—Mg2i2.2830 (12)C9—H9B0.9800
N2—H210.80 (2)C9—H9C0.9800
N2—H220.864 (19)C41—H41A0.9800
O2—C211.4121 (14)C41—H41B0.9800
O2—Mg2i2.1138 (9)C41—H41C0.9800
C21—C221.5180 (17)C42—H42A0.9800
C21—Mg2i2.8330 (12)C42—H42B0.9800
C21—H21A0.9900C42—H42C0.9800
C21—H21B0.9900C43—H43A0.9800
C22—H22A0.9900C43—H43B0.9800
C22—H22B0.9900C43—H43C0.9800
N3—C321.4758 (18)C44—H44A0.9800
N3—Mg2i2.2273 (13)C44—H44B0.9800
N3—H310.89 (2)C44—H44C0.9800
N3—H320.83 (2)C45—H45A0.9800
O3—C311.3866 (14)C45—H45B0.9800
O3—Mg2i2.0303 (9)C45—H45C0.9800
C31—C321.5180 (19)C46—H46A0.9800
C31—H31A0.9900C46—H46B0.9800
C31—H31B0.9900C46—H46C0.9800
O4—Mg1—O3120.73 (4)O3—C31—H31A109.7
O4—Mg1—O1126.12 (4)C32—C31—H31A109.7
O3—Mg1—O1112.92 (4)O3—C31—H31B109.7
O4—Mg1—O2110.09 (4)C32—C31—H31B109.7
O3—Mg1—O282.72 (4)H31A—C31—H31B108.2
O1—Mg1—O280.13 (4)N3—C32—C31108.28 (11)
O4—Mg1—N190.29 (4)N3—C32—H32A110.0
O3—Mg1—N195.87 (4)C31—C32—H32A110.0
O1—Mg1—N179.49 (4)N3—C32—H32B110.0
O2—Mg1—N1157.18 (4)C31—C32—H32B110.0
O1—Mg2—O3i172.48 (4)H32A—C32—H32B108.4
O1—Mg2—O280.03 (4)C1—O4—Mg1165.50 (8)
O3i—Mg2—O297.68 (4)O4—C1—C6120.85 (10)
O1—Mg2—O2i105.64 (4)O4—C1—C2120.90 (11)
O3i—Mg2—O2i81.04 (4)C6—C1—C2118.26 (11)
O2—Mg2—O2i82.56 (4)C3—C2—C1118.56 (11)
O1—Mg2—N3i95.22 (5)C3—C2—C7119.96 (11)
O3i—Mg2—N3i78.11 (4)C1—C2—C7121.48 (11)
O2—Mg2—N3i101.00 (5)C4—C3—C2122.99 (12)
O2i—Mg2—N3i159.13 (4)C4—C3—H3118.5
O1—Mg2—N2i91.80 (4)C2—C3—H3118.5
O3i—Mg2—N2i92.89 (4)C3—C4—C5117.52 (12)
O2—Mg2—N2i157.11 (4)C3—C4—C9120.89 (13)
O2i—Mg2—N2i79.11 (4)C5—C4—C9121.59 (13)
N3i—Mg2—N2i101.02 (5)C4—C5—C6123.04 (12)
C12—N1—Mg1104.89 (8)C4—C5—H5118.5
C12—N1—H11112.3 (14)C6—C5—H5118.5
Mg1—N1—H11117.7 (14)C5—C6—C1118.55 (11)
C12—N1—H12111.3 (12)C5—C6—C8120.04 (11)
Mg1—N1—H12108.1 (12)C1—C6—C8121.42 (11)
H11—N1—H12102.6 (18)C41—C7—C43107.09 (11)
C11—O1—Mg1117.00 (8)C41—C7—C2111.19 (10)
C11—O1—Mg2137.71 (8)C43—C7—C2112.24 (11)
Mg1—O1—Mg2102.23 (4)C41—C7—C42109.33 (11)
O1—C11—C12110.60 (11)C43—C7—C42106.11 (11)
O1—C11—H11A109.5C2—C7—C42110.68 (10)
C12—C11—H11A109.5C44—C8—C45109.67 (11)
O1—C11—H11B109.5C44—C8—C6110.44 (10)
C12—C11—H11B109.5C45—C8—C6111.02 (10)
H11A—C11—H11B108.1C44—C8—C46106.82 (11)
N1—C12—C11107.94 (11)C45—C8—C46106.73 (11)
N1—C12—H12A110.1C6—C8—C46112.00 (11)
C11—C12—H12A110.1C4—C9—H9A109.5
N1—C12—H12B110.1C4—C9—H9B109.5
C11—C12—H12B110.1H9A—C9—H9B109.5
H12A—C12—H12B108.4C4—C9—H9C109.5
C22—N2—Mg2i106.43 (7)H9A—C9—H9C109.5
C22—N2—H21107.6 (16)H9B—C9—H9C109.5
Mg2i—N2—H21116.8 (15)C7—C41—H41A109.5
C22—N2—H22106.4 (12)C7—C41—H41B109.5
Mg2i—N2—H22113.4 (12)H41A—C41—H41B109.5
H21—N2—H22105.7 (19)C7—C41—H41C109.5
C21—O2—Mg2127.89 (7)H41A—C41—H41C109.5
C21—O2—Mg2i105.18 (7)H41B—C41—H41C109.5
Mg2—O2—Mg2i97.44 (4)C7—C42—H42A109.5
C21—O2—Mg1129.06 (7)C7—C42—H42B109.5
Mg2—O2—Mg194.48 (3)H42A—C42—H42B109.5
Mg2i—O2—Mg193.96 (3)C7—C42—H42C109.5
O2—C21—C22109.81 (10)H42A—C42—H42C109.5
O2—C21—Mg2i46.06 (5)H42B—C42—H42C109.5
C22—C21—Mg2i83.37 (7)C7—C43—H43A109.5
O2—C21—H21A109.7C7—C43—H43B109.5
C22—C21—H21A109.7H43A—C43—H43B109.5
Mg2i—C21—H21A85.1C7—C43—H43C109.5
O2—C21—H21B109.7H43A—C43—H43C109.5
C22—C21—H21B109.7H43B—C43—H43C109.5
Mg2i—C21—H21B155.8C8—C44—H44A109.5
H21A—C21—H21B108.2C8—C44—H44B109.5
N2—C22—C21109.36 (10)H44A—C44—H44B109.5
N2—C22—H22A109.8C8—C44—H44C109.5
C21—C22—H22A109.8H44A—C44—H44C109.5
N2—C22—H22B109.8H44B—C44—H44C109.5
C21—C22—H22B109.8C8—C45—H45A109.5
H22A—C22—H22B108.2C8—C45—H45B109.5
C32—N3—Mg2i107.21 (8)H45A—C45—H45B109.5
C32—N3—H31111.4 (14)C8—C45—H45C109.5
Mg2i—N3—H31117.2 (14)H45A—C45—H45C109.5
C32—N3—H32106.5 (14)H45B—C45—H45C109.5
Mg2i—N3—H32105.2 (14)C8—C46—H46A109.5
H31—N3—H32109 (2)C8—C46—H46B109.5
C31—O3—Mg1138.56 (8)H46A—C46—H46B109.5
C31—O3—Mg2i117.81 (8)C8—C46—H46C109.5
Mg1—O3—Mg2i101.97 (4)H46A—C46—H46C109.5
O3—C31—C32109.87 (11)H46B—C46—H46C109.5
Mg1—O1—C11—C1233.61 (14)C7—C2—C3—C4176.76 (12)
Mg2—O1—C11—C12122.41 (12)C2—C3—C4—C54.47 (19)
Mg1—N1—C12—C1140.21 (12)C2—C3—C4—C9175.17 (13)
O1—C11—C12—N149.90 (15)C3—C4—C5—C65.02 (19)
Mg2—O2—C21—C22171.24 (7)C9—C4—C5—C6174.62 (13)
Mg2i—O2—C21—C2258.83 (10)C4—C5—C6—C12.51 (18)
Mg1—O2—C21—C2249.38 (13)C4—C5—C6—C8177.55 (11)
Mg2—O2—C21—Mg2i112.42 (9)O4—C1—C6—C5169.92 (11)
Mg1—O2—C21—Mg2i108.20 (9)C2—C1—C6—C510.51 (17)
Mg2i—N2—C22—C2123.31 (11)O4—C1—C6—C810.03 (17)
O2—C21—C22—N256.27 (13)C2—C1—C6—C8169.55 (11)
Mg2i—C21—C22—N217.94 (9)C3—C2—C7—C41109.87 (13)
Mg1—O3—C31—C32164.87 (9)C1—C2—C7—C4169.78 (15)
Mg2i—O3—C31—C3233.00 (13)C3—C2—C7—C4310.07 (16)
Mg2i—N3—C32—C3139.25 (14)C1—C2—C7—C43170.27 (11)
O3—C31—C32—N347.75 (15)C3—C2—C7—C42128.41 (12)
Mg1—O4—C1—C692.7 (3)C1—C2—C7—C4251.94 (15)
Mg1—O4—C1—C287.7 (3)C5—C6—C8—C44127.31 (13)
O4—C1—C2—C3169.41 (11)C1—C6—C8—C4452.74 (15)
C6—C1—C2—C311.02 (17)C5—C6—C8—C45110.81 (13)
O4—C1—C2—C710.25 (17)C1—C6—C8—C4569.14 (15)
C6—C1—C2—C7169.33 (11)C5—C6—C8—C468.39 (17)
C1—C2—C3—C43.57 (18)C1—C6—C8—C46171.66 (12)
Symmetry code: (i) x+1, y+1, z+1.
 

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