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Crystal structure of bis­­[tetra­kis­(tetra­hydro­furan-κO)lithium] bis­[μ-2,2′,2′′-methanetriyltris(4,6-di-tert-butylphenolato)-κ4O,O′:O′,O′′]­dimagnesiate

aCollege of Science, Gansu Agricultural University, Lanzhou 730070, People's Republic of China, and bCollege of Chemistry and Chemical Engineering, Northwest Normal University, Lanzhou 730070, People's Republic of China
*Correspondence e-mail: zhouhy@gsau.edu.cn

Edited by G. Smith, Queensland University of Technology, Australia (Received 18 May 2017; accepted 6 June 2017; online 13 June 2017)

The title ion-association metal complex, [Li(C4H8O)4]2[Mg2(C43H61O3)2], has been synthesized from the tridentate phenolic ligand tris­(3,5-di-tert-butyl-2-hy­droxy­phen­yl)methane in tetra­hydro­furan (THF). The aryl­oxo magnesiate complex anion is binuclear with each Mg2O4 complex unit inversion-related and bridged through the two tridentate chelating phenolate O-donors of the ligand. The complex centres have a distorted tetra­hedral stereochemistry [Mg—O range 1.8796 (17)–2.0005 (16) Å] and an Mg⋯Mg separation of 2.9430 (14) Å]. The LiO4 coodination sphere of the cation comprises four THF O-donor atoms and has a slightly distorted tetra­hedral conformation [Li—O range 1.899 (5)– 1.953 (5) Å]. In the crystal, a number of stabilizing intra-anion C—H⋯O hydrogen-bonding inter­actions are present but no inter-species associations are found.

1. Chemical context

Magnesium complexes (Wang et al., 2014[Wang, H., Yang, Y. & Ma, H. (2014). Macromolecules, 47, 7750-7764.]) and lithium complexes (Ko & Lin, 2001[Ko, B. T. & Lin, C. C. (2001). J. Am. Chem. Soc. 123, 7973-7977.]) display a vigorous catalytic activity in the synthesis of biodegradable polymers, through ring-opening polymerization. Heterobimetallic compounds, also called `ate' complexes (Mulvey, 2009[Mulvey, R. E. (2009). Acc. Chem. Res. 42, 743-755.]), have been systematically studied with a focus both on the elucidation of the solid-state structures and on the catalytic applications (Qiu et al., 2013[Qiu, J. S., Lu, M., Yao, Y., Zhang, Y., Wang, Y. & Shen, Q. (2013). Dalton Trans. 42, 10179-10189.]). We have synthesized the title metal complex, 2{[Li(THF)4]+}·[Mg2(C43H61O3)2]2− from the reaction of the tridentate phenolic ligand tris­(3,5-di-tert-butyl-2-hy­droxy­phen­yl)methane with n-butyl-lithium and diethyl magnesium in tetra­hydro­furan (THF). The structure of this novel heterobimetallic complex, in an ion-association mode, is reported herein.

[Scheme 1]

2. Structural commentary

In the title complex ion-association compound (Fig. 1[link]), the binuclear aryl­oxo magnesiate dianionic Mg2O6 complex core is centrosymmetric and is bridged through the central oxygen atoms (O1 and O1i) of the two chelating phenolate groups [symmetry code: (i) −x + 1, −y + 2, −z + 1]. The stereochemistry about each four-coordinated Mg atom is distorted tetra­hedral with Mg—O(Ar) in the range 1.8796 (17)–2.0005 (16) Å (Table 1[link]). The dihedral angle between two planes comprising O1/Mg1/O1′ and O1/Mg1′/O1′ is 0.05 (5)°, suggesting these four atoms are almost coplanar. The Mg⋯Mg separation in the bimetallic complex is 2.9430 (14) Å. The LiO4 unit of the counter-ion is composed of a Li+ cation coordinated by four O-atom donors of the THF ligand mol­ecules, displaying a distorted tetra­hedral stereochemistry [Li—O range 1.899 (5)– 1.953 (5) Å. Within the binuclear complex anion there are six stabilizing intra-ion methyl C—H⋯O hydrogen-bonding inter­actions (Table 2[link]), two of which are between the inversion-related ligands involving methyl group H-atom donors with a common phenolic O-atom acceptor [C42—H⋯O2i and C43—H⋯O2i]. The absence of inter-species C—H⋯O inter­actions results in discrete cations and anions in the crystal packing (Fig. 2[link]).

Table 1
Selected bond lengths (Å)

Li1—O6 1.899 (5) Mg1—O3 1.8796 (17)
Li1—O5 1.918 (4) Mg1—O2 1.8810 (15)
Li1—O4 1.951 (5) Mg1—O1 1.9844 (16)
Li1—O7 1.953 (5) Mg1—O1i 2.0005 (16)
Symmetry code: (i) -x+1, -y+2, -z+1.

Table 2
Hydrogen-bond geometry (Å, °)

D—H⋯A D—H H⋯A DA D—H⋯A
C36A—H36C⋯O3 0.96 2.30 2.935 (3) 123
C39—H39C⋯O1 0.96 2.41 3.030 (3) 122
C40—H40C⋯O1 0.96 2.40 3.025 (3) 122
C42—H42B⋯O2i 0.96 2.28 2.953 (3) 126
C43—H43B⋯O2i 0.96 2.48 3.091 (3) 122
C49—H49A⋯O3 0.96 2.47 3.094 (3) 122
Symmetry code: (i) -x+1, -y+2, -z+1.
[Figure 1]
Figure 1
Mol­ecular structure of the title compound with displacement ellipsoids given at the 40% probability level. All of the hydrogen atoms are omitted for clarity. The non-labelled atoms of one of the two cations and the binuclear anion are generated by the symmetry operation −x + 1, −y + 2, −z + 1.
[Figure 2]
Figure 2
Mol­ecular packing of the title compound in the unit cell viewed along the a axis.

3. Database survey

A search of the Cambridge Structural Database (Groom et al., 2016[Groom, C. R., Bruno, I. J., Lightfoot, M. P. & Ward, S. C. (2016). Acta Cryst. B72, 171-179.]) revealed 39 structures of complexes having the ligand derived from tris­(3,5-di-tert-butyl-2-hy­droxy­phen­yl)methane. These include cage-like monometallic alkali complexes (Dinger & Scott, 2000[Dinger, M. B. & Scott, M. J. (2000). Inorg. Chem. 39, 1238-1254.]) and an aluminum metal complex in an ion-association mode (Oishi et al., 2016[Oishi, M., Ichinose, Y. & Nomura, N. (2016). Eur. J. Inorg. Chem. pp. 1596-1603.]). In addition, a zinc complex based on the same ligand has been found to be useful for polymerization of cyclo­hexene oxide and carbon dioxide (Dinger & Scott, 2001[Dinger, M. B. & Scott, M. J. (2001). Inorg. Chem. 40, 1029-1036.]).

4. Synthesis and crystallization

A solution of tris­(3,5-di-tert-butyl-2-hy­droxy­phen­yl)methane (0.63 g, 1.0 mmol) and nBuLi (0.5 mL, 1.2 mmol, 2.4 M in hexa­ne) was stirred in THF (20 mL) at 273 K under an N2 atmosphere for 2 h. MgEt2 (1.1 mL, 1.1 mmol, 1.0 M in hexa­ne) was gently added to the solution. After stirring at 298 K for 6 h, the solution was filtered through celite. The filtrate was concentrated to ca 10 mL and cooled to 273 K to furnish colourless crystals, suitable for the X-ray analysis. Yield: 0.46 g (49%).

5. Refinement

Crystal data, data collection and structure refinement details are summarized in Table 3[link]. Hydrogen atoms were included in the refinement at calculated positions and were allowed to ride with C—H = 0.93–0.98 Å and with Uiso = 1.2Ueq(C), or 1.5Ueq(methyl C).

Table 3
Experimental details

Crystal data
Chemical formula [Li(C4H8O)4]2[Mg2(C43H61O3)2]
Mr 1891.17
Crystal system, space group Monoclinic, P21/n
Temperature (K) 293
a, b, c (Å) 13.6185 (4), 22.6439 (18), 18.5341 (6)
β (°) 90.811 (3)
V3) 5714.9 (5)
Z 2
Radiation type Mo Kα
μ (mm−1) 0.08
Crystal size (mm) 0.40 × 0.21 × 0.19
 
Data collection
Diffractometer Bruker SMART 1000
No. of measured, independent and observed [I > 2σ(I)] reflections 26088, 10054, 6836
Rint 0.058
(sin θ/λ)max−1) 0.595
 
Refinement
R[F2 > 2σ(F2)], wR(F2), S 0.059, 0.149, 1.05
No. of reflections 10054
No. of parameters 631
No. of restraints 1230
H-atom treatment H-atom parameters constrained
Δρmax, Δρmin (e Å−3) 0.43, −0.29
Computer programs: SMART and SAINT (Bruker, 2004[Bruker (2004). SMART and SAINT. Bruker AXS Inc., Madison, Wisconsin, USA.]), SHELXS97, SHELXL97 and SHELXTL (Sheldrick, 2008[Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.]) and publCIF (Westrip, 2010[Westrip, S. P. (2010). J. Appl. Cryst. 43, 920-925.]).

Supporting information


Computing details top

Data collection: SMART (Bruker, 2004); cell refinement: SAINT (Bruker, 2004); data reduction: SAINT (Bruker, 2004); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: SHELXTL (Sheldrick, 2008); software used to prepare material for publication: publCIF (Westrip, 2010).

Bis[tetrakis(tetrahydrofuran-κO)lithium] bis[µ-2,2',2''-methanetriyltris(4,6-di-tert-butylphenolato)-κ4O,O':O',O'']dimagnesiate top
Crystal data top
[Li(C4H8O)4][Mg2(C43H61O3)2]F(000) = 2072
Mr = 1891.17Dx = 1.099 Mg m3
Monoclinic, P21/nMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ynCell parameters from 10054 reflections
a = 13.6185 (4) Åθ = 2.5–26.7°
b = 22.6439 (18) ŵ = 0.08 mm1
c = 18.5341 (6) ÅT = 293 K
β = 90.811 (3)°Block, colorless
V = 5714.9 (5) Å30.40 × 0.21 × 0.19 mm
Z = 2
Data collection top
Bruker SMART 1000
diffractometer
6836 reflections with I > 2σ(I)
Radiation source: fine-focus sealed tubeRint = 0.058
Graphite monochromatorθmax = 25.0°, θmin = 3.0°
phi and ω scansh = 1616
26088 measured reflectionsk = 2625
10054 independent reflectionsl = 2222
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)] = 0.059Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.149H-atom parameters constrained
S = 1.05 w = 1/[σ2(Fo2) + (0.0528P)2 + 0.9025P]
where P = (Fo2 + 2Fc2)/3
10054 reflections(Δ/σ)max = 0.001
631 parametersΔρmax = 0.43 e Å3
1230 restraintsΔρmin = 0.29 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.

Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > 2sigma(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
C10.44853 (15)0.87990 (10)0.57566 (10)0.0143 (5)
C20.39975 (16)0.90539 (10)0.51568 (11)0.0159 (5)
C30.62990 (16)0.86092 (10)0.58242 (11)0.0160 (5)
C40.48446 (16)0.97550 (10)0.69623 (11)0.0162 (5)
C50.55041 (16)0.92857 (10)0.67975 (10)0.0159 (5)
C60.31307 (16)0.88020 (10)0.48672 (11)0.0162 (5)
C70.68412 (16)0.87114 (10)0.51879 (11)0.0163 (5)
C80.54795 (15)0.90425 (10)0.60218 (11)0.0151 (5)
H80.55950.93890.57170.018*
C90.40800 (16)0.82942 (10)0.60705 (11)0.0179 (5)
H90.43890.81300.64740.022*
C100.62079 (16)0.91223 (11)0.73083 (11)0.0196 (5)
H100.66690.88380.71850.024*
C110.26051 (17)0.90666 (11)0.42000 (11)0.0213 (5)
C120.64954 (17)0.81067 (11)0.62311 (11)0.0198 (5)
H120.61010.80290.66250.024*
C130.83216 (16)0.84588 (11)0.43869 (12)0.0206 (5)
C140.27818 (16)0.82944 (10)0.52025 (11)0.0186 (5)
H140.22130.81210.50160.022*
C150.32317 (17)0.80296 (10)0.58002 (11)0.0198 (5)
C160.76638 (16)0.83422 (10)0.50446 (11)0.0183 (5)
C170.72462 (17)0.77159 (11)0.60822 (11)0.0207 (5)
C180.41599 (17)1.05073 (11)0.78728 (11)0.0225 (6)
C190.48607 (16)0.99987 (10)0.76694 (11)0.0184 (5)
C200.78393 (16)0.78616 (11)0.54998 (11)0.0209 (5)
H200.83820.76250.54100.025*
C210.27898 (18)0.74571 (11)0.61067 (12)0.0229 (5)
C220.62541 (16)0.93650 (11)0.79964 (12)0.0228 (6)
C230.55636 (17)0.97928 (11)0.81606 (12)0.0222 (5)
H230.55710.99510.86240.027*
C240.74578 (18)0.71642 (11)0.65421 (12)0.0254 (6)
C250.5483 (2)0.57398 (15)0.10178 (15)0.0507 (9)
H25A0.56060.60240.06380.061*
H25B0.54520.53480.08080.061*
C260.8408 (2)0.72517 (15)0.69722 (16)0.0547 (9)
H26A0.85430.69050.72540.082*
H26B0.83410.75860.72870.082*
H26C0.89380.73200.66470.082*
C270.5095 (3)0.44057 (17)0.3707 (2)0.0841 (13)
H27A0.44570.44960.39060.101*
H27B0.50760.40130.34980.101*
C280.5386 (2)0.48648 (15)0.31469 (18)0.0539 (9)
H28A0.58560.47030.28110.065*
H28B0.48160.50070.28790.065*
C290.5060 (2)0.76988 (14)0.40393 (15)0.0487 (8)
H29A0.53570.80880.40450.058*
H29B0.43510.77400.40220.058*
C300.7192 (3)0.85111 (16)0.85394 (17)0.0687 (11)
H30A0.77080.84050.88730.103*
H30B0.73540.83750.80650.103*
H30C0.65880.83320.86860.103*
C310.6866 (2)0.93678 (18)0.93004 (14)0.0644 (11)
H31A0.73870.92320.96130.097*
H31B0.62560.91980.94490.097*
H31C0.68240.97900.93270.097*
C320.8032 (2)0.94579 (19)0.82828 (18)0.0698 (12)
H32A0.79760.98800.82930.105*
H32B0.81670.93310.78000.105*
H32C0.85570.93360.86000.105*
C330.7558 (3)0.66158 (13)0.60625 (16)0.0566 (9)
H33A0.81190.66600.57590.085*
H33B0.69770.65720.57680.085*
H33C0.76400.62720.63610.085*
C340.5872 (3)0.44511 (17)0.4264 (2)0.0826 (12)
H34A0.64010.41770.41650.099*
H34B0.56130.43650.47370.099*
C350.6222 (3)0.50667 (15)0.42268 (17)0.0626 (10)
H35A0.60050.52870.46440.075*
H35B0.69340.50760.42180.075*
C36A0.86788 (18)0.90987 (11)0.43636 (13)0.0279 (6)
H36A0.91120.91490.39640.042*
H36B0.90230.91910.48050.042*
H36C0.81250.93580.43070.042*
C370.17009 (18)0.87032 (12)0.39790 (13)0.0315 (6)
H37A0.12500.86910.43720.047*
H37B0.19000.83090.38600.047*
H37C0.13870.88820.35670.047*
C380.92361 (17)0.80626 (12)0.43914 (13)0.0303 (6)
H38A0.96280.81520.39790.045*
H38B0.90380.76560.43740.045*
H38C0.96140.81320.48240.045*
C390.22469 (19)0.96932 (12)0.43508 (13)0.0309 (6)
H39A0.18200.96890.47590.046*
H39B0.18950.98400.39360.046*
H39C0.28000.99440.44520.046*
C400.32951 (18)0.90733 (12)0.35515 (11)0.0288 (6)
H40A0.29460.92160.31330.043*
H40B0.35280.86800.34620.043*
H40C0.38430.93280.36540.043*
C410.70742 (18)0.91836 (13)0.85285 (12)0.0318 (6)
C420.30853 (18)1.03454 (12)0.77105 (13)0.0305 (6)
H42A0.28981.00170.80060.046*
H42B0.30131.02400.72110.046*
H42C0.26731.06780.78130.046*
C430.44292 (19)1.10648 (11)0.74497 (13)0.0289 (6)
H43A0.40031.13820.75850.043*
H43B0.43551.09900.69420.043*
H43C0.50981.11710.75570.043*
C44I0.2683 (2)0.69991 (12)0.54984 (14)0.0363 (7)
H44A0.33150.69220.52960.054*
H44B0.22480.71500.51300.054*
H44C0.24190.66400.56900.054*
C450.17617 (19)0.75797 (12)0.64056 (14)0.0369 (7)
H45A0.14810.72180.65770.055*
H45B0.13500.77410.60300.055*
H45C0.18130.78570.67970.055*
C460.82584 (19)0.63296 (13)0.28622 (13)0.0348 (7)
H46A0.80150.65980.24940.042*
H46B0.84320.59590.26350.042*
C470.3430 (2)0.71873 (12)0.67013 (14)0.0372 (7)
H47A0.40690.71020.65160.056*
H47B0.31330.68290.68680.056*
H47C0.34900.74610.70950.056*
C480.4233 (2)1.06616 (13)0.86792 (13)0.0409 (7)
H48A0.48851.07980.87930.061*
H48B0.40921.03170.89610.061*
H48C0.37681.09660.87880.061*
C490.77385 (19)0.83204 (13)0.36928 (12)0.0340 (7)
H49A0.71550.85580.36740.051*
H49B0.75600.79100.36880.051*
H49C0.81350.84060.32820.051*
C500.5239 (2)0.67180 (13)0.44191 (13)0.0375 (7)
H50A0.56820.64510.46710.045*
H50B0.45690.65900.44980.045*
C510.5422 (2)0.73363 (12)0.34117 (14)0.0411 (7)
H51A0.49820.73760.29990.049*
H51B0.60730.74640.32730.049*
C520.48956 (19)0.63168 (13)0.19563 (14)0.0364 (7)
H52A0.49420.67100.17520.044*
H52B0.44520.63280.23610.044*
C530.6279 (2)0.57714 (13)0.15967 (13)0.0387 (7)
H53A0.64640.53780.17570.046*
H53B0.68580.59690.14160.046*
C540.91390 (19)0.65918 (13)0.32510 (13)0.0382 (7)
H54A0.91170.70200.32460.046*
H54B0.97480.64600.30390.046*
C550.9026 (2)0.63515 (14)0.40088 (14)0.0399 (7)
H55A0.92740.59510.40470.048*
H55B0.93630.65980.43610.048*
C560.7932 (2)0.63710 (14)0.41053 (13)0.0420 (7)
H56A0.77290.60820.44590.050*
H56B0.77260.67600.42620.050*
C570.6634 (2)0.70310 (14)0.70703 (16)0.0491 (8)
H57A0.67780.66710.73230.074*
H57B0.60240.69900.68090.074*
H57C0.65820.73490.74100.074*
C580.5385 (2)0.73428 (13)0.46798 (14)0.0416 (7)
H58A0.49840.74260.50960.050*
H58B0.60690.74180.48020.050*
C590.4546 (2)0.58831 (14)0.13988 (14)0.0439 (8)
H59A0.40650.60590.10730.053*
H59B0.42640.55350.16200.053*
Li10.6174 (3)0.6098 (2)0.3193 (2)0.0323 (10)
Mg10.56849 (5)0.97310 (3)0.44884 (4)0.01547 (18)
O10.43576 (10)0.95620 (7)0.48655 (7)0.0154 (3)
O20.57524 (11)1.00281 (7)0.35426 (7)0.0184 (4)
O30.65886 (11)0.91317 (7)0.47250 (7)0.0196 (4)
O40.54464 (13)0.67304 (8)0.36606 (8)0.0329 (4)
O50.58526 (12)0.61056 (8)0.21824 (8)0.0330 (5)
O60.75222 (13)0.62355 (9)0.34078 (9)0.0417 (5)
O70.58148 (15)0.53233 (9)0.35698 (10)0.0454 (5)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
C10.0177 (12)0.0123 (12)0.0129 (10)0.0016 (10)0.0023 (9)0.0013 (9)
C20.0188 (12)0.0125 (12)0.0165 (11)0.0014 (10)0.0055 (9)0.0031 (9)
C30.0156 (11)0.0181 (13)0.0142 (11)0.0009 (10)0.0022 (9)0.0022 (9)
C40.0177 (12)0.0147 (13)0.0163 (11)0.0035 (10)0.0029 (9)0.0040 (9)
C50.0163 (11)0.0187 (13)0.0129 (11)0.0052 (10)0.0023 (9)0.0021 (9)
C60.0154 (12)0.0174 (13)0.0156 (11)0.0001 (10)0.0015 (9)0.0041 (9)
C70.0165 (12)0.0149 (13)0.0173 (11)0.0012 (10)0.0021 (9)0.0007 (9)
C80.0158 (11)0.0148 (12)0.0147 (11)0.0005 (10)0.0018 (9)0.0028 (9)
C90.0212 (12)0.0167 (13)0.0160 (11)0.0033 (10)0.0048 (9)0.0005 (9)
C100.0191 (12)0.0218 (14)0.0180 (11)0.0011 (11)0.0027 (9)0.0003 (10)
C110.0216 (13)0.0231 (14)0.0192 (12)0.0039 (11)0.0037 (10)0.0010 (10)
C120.0222 (12)0.0200 (13)0.0174 (11)0.0010 (11)0.0005 (9)0.0013 (10)
C130.0156 (12)0.0236 (14)0.0226 (12)0.0013 (11)0.0017 (9)0.0006 (10)
C140.0178 (12)0.0175 (13)0.0206 (12)0.0057 (10)0.0041 (9)0.0033 (10)
C150.0240 (13)0.0136 (13)0.0219 (12)0.0008 (11)0.0084 (10)0.0012 (10)
C160.0146 (12)0.0203 (13)0.0200 (11)0.0007 (10)0.0022 (9)0.0031 (10)
C170.0218 (12)0.0183 (13)0.0220 (12)0.0014 (11)0.0040 (10)0.0002 (10)
C180.0256 (13)0.0229 (14)0.0191 (12)0.0023 (11)0.0035 (10)0.0038 (10)
C190.0186 (12)0.0180 (13)0.0186 (11)0.0026 (10)0.0041 (9)0.0002 (10)
C200.0160 (12)0.0199 (14)0.0268 (12)0.0066 (10)0.0023 (10)0.0016 (10)
C210.0274 (13)0.0151 (13)0.0265 (13)0.0030 (11)0.0073 (10)0.0015 (10)
C220.0178 (12)0.0292 (15)0.0213 (12)0.0025 (11)0.0015 (10)0.0001 (11)
C230.0236 (13)0.0278 (15)0.0151 (11)0.0028 (11)0.0002 (10)0.0054 (10)
C240.0291 (14)0.0205 (14)0.0265 (13)0.0027 (12)0.0037 (11)0.0075 (11)
C250.060 (2)0.055 (2)0.0366 (16)0.0127 (18)0.0061 (15)0.0125 (15)
C260.054 (2)0.045 (2)0.064 (2)0.0029 (17)0.0238 (17)0.0214 (16)
C270.054 (2)0.046 (2)0.152 (4)0.014 (2)0.010 (2)0.041 (2)
C280.0352 (18)0.041 (2)0.086 (2)0.0002 (16)0.0012 (16)0.0051 (18)
C290.0508 (19)0.0290 (18)0.066 (2)0.0086 (15)0.0055 (16)0.0081 (15)
C300.092 (3)0.060 (3)0.053 (2)0.025 (2)0.0426 (19)0.0009 (18)
C310.059 (2)0.105 (3)0.0287 (16)0.035 (2)0.0208 (15)0.0112 (17)
C320.0282 (17)0.117 (4)0.063 (2)0.008 (2)0.0183 (16)0.018 (2)
C330.094 (3)0.0279 (18)0.0485 (18)0.0159 (18)0.0055 (18)0.0082 (15)
C340.076 (3)0.051 (3)0.120 (3)0.001 (2)0.001 (2)0.031 (2)
C350.091 (3)0.050 (2)0.0477 (19)0.003 (2)0.0140 (18)0.0165 (16)
C36A0.0258 (14)0.0279 (16)0.0302 (13)0.0017 (12)0.0078 (11)0.0027 (11)
C370.0283 (14)0.0401 (18)0.0260 (13)0.0109 (13)0.0071 (11)0.0007 (12)
C380.0234 (14)0.0280 (16)0.0398 (15)0.0029 (12)0.0098 (11)0.0011 (12)
C390.0284 (14)0.0271 (16)0.0369 (14)0.0056 (12)0.0113 (12)0.0017 (12)
C400.0315 (15)0.0369 (17)0.0179 (12)0.0066 (13)0.0009 (11)0.0002 (11)
C410.0262 (14)0.0467 (19)0.0222 (13)0.0050 (13)0.0070 (11)0.0023 (12)
C420.0265 (14)0.0312 (16)0.0342 (14)0.0035 (12)0.0126 (11)0.0012 (12)
C430.0321 (15)0.0232 (15)0.0316 (14)0.0022 (12)0.0038 (11)0.0053 (11)
C44I0.0452 (17)0.0204 (15)0.0435 (16)0.0130 (13)0.0122 (13)0.0027 (12)
C450.0376 (16)0.0282 (16)0.0452 (16)0.0104 (13)0.0158 (13)0.0049 (13)
C460.0369 (16)0.0327 (17)0.0349 (15)0.0003 (14)0.0078 (12)0.0018 (12)
C470.0511 (18)0.0188 (15)0.0419 (15)0.0072 (14)0.0047 (13)0.0091 (12)
C480.0540 (19)0.0411 (19)0.0277 (14)0.0174 (15)0.0047 (13)0.0102 (13)
C490.0291 (15)0.0468 (19)0.0261 (13)0.0027 (14)0.0053 (11)0.0078 (12)
C500.0405 (17)0.0394 (18)0.0329 (15)0.0023 (14)0.0084 (12)0.0017 (13)
C510.0541 (19)0.0289 (17)0.0399 (16)0.0014 (15)0.0140 (14)0.0050 (13)
C520.0290 (15)0.0391 (18)0.0412 (16)0.0013 (14)0.0015 (12)0.0039 (13)
C530.0445 (17)0.0407 (18)0.0310 (14)0.0056 (15)0.0044 (13)0.0082 (13)
C540.0321 (15)0.0406 (19)0.0421 (16)0.0041 (14)0.0096 (12)0.0037 (13)
C550.0415 (17)0.0377 (18)0.0403 (16)0.0074 (15)0.0056 (13)0.0035 (13)
C560.0466 (18)0.050 (2)0.0297 (15)0.0036 (16)0.0037 (13)0.0040 (13)
C570.054 (2)0.0378 (19)0.0558 (19)0.0061 (16)0.0092 (15)0.0231 (15)
C580.0430 (17)0.0408 (19)0.0413 (16)0.0056 (15)0.0112 (13)0.0141 (14)
C590.0417 (17)0.053 (2)0.0364 (16)0.0059 (16)0.0067 (13)0.0076 (14)
Li10.038 (3)0.031 (3)0.028 (2)0.002 (2)0.0028 (19)0.0008 (19)
Mg10.0166 (4)0.0146 (4)0.0152 (4)0.0004 (3)0.0006 (3)0.0011 (3)
O10.0165 (8)0.0134 (9)0.0163 (7)0.0017 (7)0.0011 (6)0.0025 (6)
O20.0194 (8)0.0188 (9)0.0169 (8)0.0036 (7)0.0003 (6)0.0032 (7)
O30.0216 (9)0.0193 (9)0.0179 (8)0.0060 (7)0.0027 (6)0.0046 (7)
O40.0433 (11)0.0266 (11)0.0288 (9)0.0030 (9)0.0064 (8)0.0029 (8)
O50.0347 (11)0.0374 (12)0.0270 (9)0.0024 (9)0.0014 (8)0.0064 (8)
O60.0349 (11)0.0592 (15)0.0312 (10)0.0059 (10)0.0063 (8)0.0072 (9)
O70.0496 (13)0.0292 (12)0.0576 (12)0.0003 (10)0.0047 (10)0.0115 (10)
Geometric parameters (Å, º) top
Li1—O61.899 (5)C31—H31C0.9600
Li1—O51.918 (4)C32—C411.520 (4)
Li1—O41.951 (5)C32—H32A0.9600
Li1—O71.953 (5)C32—H32B0.9600
Mg1—O31.8796 (17)C32—H32C0.9600
Mg1—O21.8810 (15)C33—H33A0.9600
Mg1—O11.9844 (16)C33—H33B0.9600
Mg1—O1i2.0005 (16)C33—H33C0.9600
C1—C91.400 (3)C34—C351.475 (5)
C1—C21.410 (3)C34—H34A0.9700
C1—C81.536 (3)C34—H34B0.9700
C2—O11.365 (3)C35—O71.452 (4)
C2—C61.410 (3)C35—H35A0.9700
C3—C121.389 (3)C35—H35B0.9700
C3—C71.419 (3)C36A—H36A0.9600
C3—C81.534 (3)C36A—H36B0.9600
C4—O2i1.325 (2)C36A—H36C0.9600
C4—C191.422 (3)C37—H37A0.9600
C4—C51.427 (3)C37—H37B0.9600
C5—C101.388 (3)C37—H37C0.9600
C5—C81.540 (3)C38—H38A0.9600
C6—C141.393 (3)C38—H38B0.9600
C6—C111.541 (3)C38—H38C0.9600
C7—O31.324 (3)C39—H39A0.9600
C7—C161.426 (3)C39—H39B0.9600
C8—H80.9800C39—H39C0.9600
C9—C151.389 (3)C40—H40A0.9600
C9—H90.9300C40—H40B0.9600
C10—C221.389 (3)C40—H40C0.9600
C10—H100.9300C42—H42A0.9600
C11—C391.527 (3)C42—H42B0.9600
C11—C371.532 (3)C42—H42C0.9600
C11—C401.536 (3)C43—H43A0.9600
C12—C171.383 (3)C43—H43B0.9600
C12—H120.9300C43—H43C0.9600
C13—C36A1.529 (3)C44I—H44A0.9600
C13—C491.535 (3)C44I—H44B0.9600
C13—C381.535 (3)C44I—H44C0.9600
C13—C161.546 (3)C45—H45A0.9600
C14—C151.394 (3)C45—H45B0.9600
C14—H140.9300C45—H45C0.9600
C15—C211.541 (3)C46—O61.450 (3)
C16—C201.396 (3)C46—C541.512 (4)
C17—C201.397 (3)C46—H46A0.9700
C17—C241.537 (3)C46—H46B0.9700
C18—C431.533 (3)C47—H47A0.9600
C18—C421.534 (3)C47—H47B0.9600
C18—C481.537 (3)C47—H47C0.9600
C18—C191.546 (3)C48—H48A0.9600
C19—C231.392 (3)C48—H48B0.9600
C20—H200.9300C48—H48C0.9600
C21—C471.523 (3)C49—H49A0.9600
C21—C44I1.537 (3)C49—H49B0.9600
C21—C451.538 (3)C49—H49C0.9600
C22—C231.387 (3)C50—O41.438 (3)
C22—C411.535 (3)C50—C581.507 (4)
C23—H230.9300C50—H50A0.9700
C24—C261.523 (4)C50—H50B0.9700
C24—C571.530 (4)C51—O41.448 (3)
C24—C331.534 (4)C51—H51A0.9700
C25—C591.503 (4)C51—H51B0.9700
C25—C531.516 (4)C52—O51.445 (3)
C25—H25A0.9700C52—C591.499 (4)
C25—H25B0.9700C52—H52A0.9700
C26—H26A0.9600C52—H52B0.9700
C26—H26B0.9600C53—O51.451 (3)
C26—H26C0.9600C53—H53A0.9700
C27—C341.471 (5)C53—H53B0.9700
C27—C281.526 (4)C54—C551.516 (4)
C27—H27A0.9700C54—H54A0.9700
C27—H27B0.9700C54—H54B0.9700
C28—O71.421 (4)C55—C561.503 (4)
C28—H28A0.9700C55—H55A0.9700
C28—H28B0.9700C55—H55B0.9700
C29—C581.497 (4)C56—O61.434 (3)
C29—C511.512 (4)C56—H56A0.9700
C29—H29A0.9700C56—H56B0.9700
C29—H29B0.9700C57—H57A0.9600
C30—C411.531 (4)C57—H57B0.9600
C30—H30A0.9600C57—H57C0.9600
C30—H30B0.9600C58—H58A0.9700
C30—H30C0.9600C58—H58B0.9700
C31—C411.521 (3)C59—H59A0.9700
C31—H31A0.9600C59—H59B0.9700
C31—H31B0.9600O2—C4i1.325 (2)
O6—Li1—O5114.2 (2)C27—C34—H34A110.7
O6—Li1—O4106.4 (2)C35—C34—H34A110.7
O5—Li1—O4108.5 (2)C27—C34—H34B110.7
O6—Li1—O7108.6 (2)C35—C34—H34B110.7
O5—Li1—O7107.6 (2)H34A—C34—H34B108.8
O4—Li1—O7111.7 (2)O7—C35—C34107.3 (3)
O3—Mg1—O2115.80 (7)O7—C35—H35A110.3
O3—Mg1—O1112.04 (7)C34—C35—H35A110.3
O2—Mg1—O1116.99 (7)O7—C35—H35B110.3
O3—Mg1—O1i117.55 (7)C34—C35—H35B110.3
O2—Mg1—O1i105.89 (7)H35A—C35—H35B108.5
O1—Mg1—O1i84.79 (7)C13—C36A—H36A109.5
Mg1—O1—Mg1i95.21 (7)C13—C36A—H36B109.5
C4i—O2—Mg1138.86 (14)H36A—C36A—H36B109.5
C7—O3—Mg1146.48 (14)C13—C36A—H36C109.5
C9—C1—C2118.5 (2)H36A—C36A—H36C109.5
C9—C1—C8120.74 (19)H36B—C36A—H36C109.5
C2—C1—C8120.56 (19)C11—C37—H37A109.5
O1—C2—C6119.60 (19)C11—C37—H37B109.5
O1—C2—C1119.27 (19)H37A—C37—H37B109.5
C6—C2—C1121.1 (2)C11—C37—H37C109.5
C12—C3—C7119.1 (2)H37A—C37—H37C109.5
C12—C3—C8122.0 (2)H37B—C37—H37C109.5
C7—C3—C8118.87 (19)C13—C38—H38A109.5
O2i—C4—C19120.6 (2)C13—C38—H38B109.5
O2i—C4—C5120.42 (18)H38A—C38—H38B109.5
C19—C4—C5118.99 (19)C13—C38—H38C109.5
C10—C5—C4118.89 (19)H38A—C38—H38C109.5
C10—C5—C8123.2 (2)H38B—C38—H38C109.5
C4—C5—C8117.44 (18)C11—C39—H39A109.5
C14—C6—C2116.9 (2)C11—C39—H39B109.5
C14—C6—C11121.4 (2)H39A—C39—H39B109.5
C2—C6—C11121.7 (2)C11—C39—H39C109.5
O3—C7—C3121.5 (2)H39A—C39—H39C109.5
O3—C7—C16119.9 (2)H39B—C39—H39C109.5
C3—C7—C16118.6 (2)C11—C40—H40A109.5
C3—C8—C1109.57 (18)C11—C40—H40B109.5
C3—C8—C5116.45 (17)H40A—C40—H40B109.5
C1—C8—C5115.76 (17)C11—C40—H40C109.5
C3—C8—H8104.5H40A—C40—H40C109.5
C1—C8—H8104.5H40B—C40—H40C109.5
C5—C8—H8104.5C32—C41—C31110.0 (3)
C15—C9—C1122.2 (2)C32—C41—C30108.7 (3)
C15—C9—H9118.9C31—C41—C30106.3 (2)
C1—C9—H9118.9C32—C41—C22108.5 (2)
C5—C10—C22122.9 (2)C31—C41—C22112.8 (2)
C5—C10—H10118.6C30—C41—C22110.5 (2)
C22—C10—H10118.6C18—C42—H42A109.5
C39—C11—C37106.9 (2)C18—C42—H42B109.5
C39—C11—C40109.5 (2)H42A—C42—H42B109.5
C37—C11—C40107.12 (18)C18—C42—H42C109.5
C39—C11—C6111.12 (18)H42A—C42—H42C109.5
C37—C11—C6111.6 (2)H42B—C42—H42C109.5
C40—C11—C6110.45 (19)C18—C43—H43A109.5
C17—C12—C3123.6 (2)C18—C43—H43B109.5
C17—C12—H12118.2H43A—C43—H43B109.5
C3—C12—H12118.2C18—C43—H43C109.5
C36A—C13—C49109.3 (2)H43A—C43—H43C109.5
C36A—C13—C38107.19 (19)H43B—C43—H43C109.5
C49—C13—C38107.18 (19)C21—C44I—H44A109.5
C36A—C13—C16111.86 (19)C21—C44I—H44B109.5
C49—C13—C16109.11 (18)H44A—C44I—H44B109.5
C38—C13—C16112.03 (19)C21—C44I—H44C109.5
C6—C14—C15124.1 (2)H44A—C44I—H44C109.5
C6—C14—H14118.0H44B—C44I—H44C109.5
C15—C14—H14118.0C21—C45—H45A109.5
C9—C15—C14117.1 (2)C21—C45—H45B109.5
C9—C15—C21123.9 (2)H45A—C45—H45B109.5
C14—C15—C21119.0 (2)C21—C45—H45C109.5
C20—C16—C7118.2 (2)H45A—C45—H45C109.5
C20—C16—C13120.9 (2)H45B—C45—H45C109.5
C7—C16—C13120.8 (2)O6—C46—C54106.08 (19)
C12—C17—C20116.1 (2)O6—C46—H46A110.5
C12—C17—C24122.9 (2)C54—C46—H46A110.5
C20—C17—C24121.0 (2)O6—C46—H46B110.5
C43—C18—C42109.3 (2)C54—C46—H46B110.5
C43—C18—C48107.3 (2)H46A—C46—H46B108.7
C42—C18—C48107.1 (2)C21—C47—H47A109.5
C43—C18—C19109.62 (19)C21—C47—H47B109.5
C42—C18—C19111.4 (2)H47A—C47—H47B109.5
C48—C18—C19112.0 (2)C21—C47—H47C109.5
C23—C19—C4118.3 (2)H47A—C47—H47C109.5
C23—C19—C18120.75 (19)H47B—C47—H47C109.5
C4—C19—C18120.82 (19)C18—C48—H48A109.5
C16—C20—C17123.7 (2)C18—C48—H48B109.5
C16—C20—H20118.1H48A—C48—H48B109.5
C17—C20—H20118.1C18—C48—H48C109.5
C47—C21—C44I107.9 (2)H48A—C48—H48C109.5
C47—C21—C45109.0 (2)H48B—C48—H48C109.5
C44I—C21—C45108.0 (2)C13—C49—H49A109.5
C47—C21—C15112.4 (2)C13—C49—H49B109.5
C44I—C21—C15109.31 (19)H49A—C49—H49B109.5
C45—C21—C15110.1 (2)C13—C49—H49C109.5
C23—C22—C10117.1 (2)H49A—C49—H49C109.5
C23—C22—C41122.4 (2)H49B—C49—H49C109.5
C10—C22—C41120.5 (2)O4—C50—C58105.6 (2)
C22—C23—C19123.5 (2)O4—C50—H50A110.6
C22—C23—H23118.2C58—C50—H50A110.6
C19—C23—H23118.2O4—C50—H50B110.6
C26—C24—C57108.4 (2)C58—C50—H50B110.6
C26—C24—C33109.1 (2)H50A—C50—H50B108.8
C57—C24—C33106.5 (2)O4—C51—C29106.0 (2)
C26—C24—C17109.6 (2)O4—C51—H51A110.5
C57—C24—C17112.4 (2)C29—C51—H51A110.5
C33—C24—C17110.7 (2)O4—C51—H51B110.5
C59—C25—C53105.1 (2)C29—C51—H51B110.5
C59—C25—H25A110.7H51A—C51—H51B108.7
C53—C25—H25A110.7O5—C52—C59105.1 (2)
C59—C25—H25B110.7O5—C52—H52A110.7
C53—C25—H25B110.7C59—C52—H52A110.7
H25A—C25—H25B108.8O5—C52—H52B110.7
C24—C26—H26A109.5C59—C52—H52B110.7
C24—C26—H26B109.5H52A—C52—H52B108.8
H26A—C26—H26B109.5O5—C53—C25105.3 (2)
C24—C26—H26C109.5O5—C53—H53A110.7
H26A—C26—H26C109.5C25—C53—H53A110.7
H26B—C26—H26C109.5O5—C53—H53B110.7
C34—C27—C28103.8 (3)C25—C53—H53B110.7
C34—C27—H27A111.0H53A—C53—H53B108.8
C28—C27—H27A111.0C46—C54—C55102.1 (2)
C34—C27—H27B111.0C46—C54—H54A111.3
C28—C27—H27B111.0C55—C54—H54A111.3
H27A—C27—H27B109.0C46—C54—H54B111.3
O7—C28—C27103.4 (3)C55—C54—H54B111.3
O7—C28—H28A111.1H54A—C54—H54B109.2
C27—C28—H28A111.1C56—C55—C54102.3 (2)
O7—C28—H28B111.1C56—C55—H55A111.3
C27—C28—H28B111.1C54—C55—H55A111.3
H28A—C28—H28B109.1C56—C55—H55B111.3
C58—C29—C51102.8 (2)C54—C55—H55B111.3
C58—C29—H29A111.2H55A—C55—H55B109.2
C51—C29—H29A111.2O6—C56—C55105.1 (2)
C58—C29—H29B111.2O6—C56—H56A110.7
C51—C29—H29B111.2C55—C56—H56A110.7
H29A—C29—H29B109.1O6—C56—H56B110.7
C41—C30—H30A109.5C55—C56—H56B110.7
C41—C30—H30B109.5H56A—C56—H56B108.8
H30A—C30—H30B109.5C24—C57—H57A109.5
C41—C30—H30C109.5C24—C57—H57B109.5
H30A—C30—H30C109.5H57A—C57—H57B109.5
H30B—C30—H30C109.5C24—C57—H57C109.5
C41—C31—H31A109.5H57A—C57—H57C109.5
C41—C31—H31B109.5H57B—C57—H57C109.5
H31A—C31—H31B109.5C29—C58—C50102.4 (2)
C41—C31—H31C109.5C29—C58—H58A111.3
H31A—C31—H31C109.5C50—C58—H58A111.3
H31B—C31—H31C109.5C29—C58—H58B111.3
C41—C32—H32A109.5C50—C58—H58B111.3
C41—C32—H32B109.5H58A—C58—H58B109.2
H32A—C32—H32B109.5C52—C59—C25101.6 (2)
C41—C32—H32C109.5C52—C59—H59A111.4
H32A—C32—H32C109.5C25—C59—H59A111.4
H32B—C32—H32C109.5C52—C59—H59B111.4
C24—C33—H33A109.5C25—C59—H59B111.4
C24—C33—H33B109.5H59A—C59—H59B109.3
H33A—C33—H33B109.5C50—O4—C51109.0 (2)
C24—C33—H33C109.5C52—O5—C53108.96 (18)
H33A—C33—H33C109.5C56—O6—C46109.45 (19)
H33B—C33—H33C109.5C28—O7—C35108.6 (2)
C27—C34—C35105.3 (3)
C9—C1—C2—O1176.94 (18)C20—C17—C24—C2668.6 (3)
C8—C1—C2—O17.7 (3)C12—C17—C24—C5711.9 (3)
C9—C1—C2—C61.2 (3)C20—C17—C24—C57170.8 (2)
C8—C1—C2—C6174.14 (19)C12—C17—C24—C33130.8 (3)
C9—C1—C2—Mg1i141.50 (17)C20—C17—C24—C3351.8 (3)
C8—C1—C2—Mg1i43.1 (2)C34—C27—C28—O734.5 (4)
O2i—C4—C5—C10171.5 (2)C28—C27—C34—C3528.2 (4)
C19—C4—C5—C106.5 (3)C27—C34—C35—O712.1 (4)
O2i—C4—C5—C80.8 (3)C23—C22—C41—C32104.3 (3)
C19—C4—C5—C8178.75 (19)C10—C22—C41—C3272.5 (3)
O1—C2—C6—C14177.94 (19)C23—C22—C41—C3117.8 (4)
C1—C2—C6—C140.2 (3)C10—C22—C41—C31165.4 (3)
Mg1i—C2—C6—C14131.29 (18)C23—C22—C41—C30136.7 (3)
O1—C2—C6—C113.4 (3)C10—C22—C41—C3046.6 (3)
C1—C2—C6—C11178.4 (2)C58—C29—C51—O427.8 (3)
Mg1i—C2—C6—C1150.1 (3)C59—C25—C53—O518.2 (3)
C12—C3—C7—O3169.8 (2)O6—C46—C54—C5526.9 (3)
C8—C3—C7—O37.3 (3)C46—C54—C55—C5637.5 (3)
C12—C3—C7—C169.0 (3)C54—C55—C56—O635.2 (3)
C8—C3—C7—C16173.85 (19)C51—C29—C58—C5037.0 (3)
C12—C3—C8—C180.2 (2)O4—C50—C58—C2933.7 (3)
C7—C3—C8—C196.8 (2)O5—C52—C59—C2536.9 (3)
C12—C3—C8—C553.6 (3)C53—C25—C59—C5233.5 (3)
C7—C3—C8—C5129.4 (2)C6—C2—O1—Mg1125.70 (18)
C9—C1—C8—C368.1 (2)C1—C2—O1—Mg156.1 (3)
C2—C1—C8—C3107.2 (2)Mg1i—C2—O1—Mg1121.06 (18)
C9—C1—C8—C566.0 (3)C6—C2—O1—Mg1i113.24 (18)
C2—C1—C8—C5118.7 (2)C1—C2—O1—Mg1i65.0 (2)
C10—C5—C8—C31.2 (3)O3—Mg1—O1—C211.18 (18)
C4—C5—C8—C3170.7 (2)O2—Mg1—O1—C2125.97 (16)
C10—C5—C8—C1129.7 (2)O1i—Mg1—O1—C2128.83 (18)
C4—C5—C8—C158.4 (3)C2i—Mg1—O1—C2146.02 (13)
C2—C1—C9—C151.7 (3)Mg1i—Mg1—O1—C2128.83 (18)
C8—C1—C9—C15173.71 (19)O3—Mg1—O1—Mg1i117.65 (7)
C4—C5—C10—C225.0 (3)O2—Mg1—O1—Mg1i105.19 (8)
C8—C5—C10—C22176.8 (2)O1i—Mg1—O1—Mg1i0.0
C14—C6—C11—C39118.9 (2)C2i—Mg1—O1—Mg1i17.19 (7)
C2—C6—C11—C3962.5 (3)O3—Mg1—O2—C4i147.1 (2)
C14—C6—C11—C370.3 (3)O1—Mg1—O2—C4i11.6 (2)
C2—C6—C11—C37178.3 (2)O1i—Mg1—O2—C4i80.7 (2)
C14—C6—C11—C40119.3 (2)C2i—Mg1—O2—C4i90.0 (2)
C2—C6—C11—C4059.3 (3)Mg1i—Mg1—O2—C4i37.1 (2)
C7—C3—C12—C175.0 (3)C3—C7—O3—Mg12.4 (4)
C8—C3—C12—C17178.0 (2)C16—C7—O3—Mg1176.38 (18)
C2—C6—C14—C150.4 (3)O2—Mg1—O3—C7166.1 (2)
C11—C6—C14—C15179.1 (2)O1—Mg1—O3—C728.4 (3)
C1—C9—C15—C141.0 (3)O1i—Mg1—O3—C767.3 (3)
C1—C9—C15—C21176.9 (2)C2i—Mg1—O3—C796.4 (3)
C6—C14—C15—C90.1 (3)Mg1i—Mg1—O3—C718.3 (3)
C6—C14—C15—C21178.1 (2)C58—C50—O4—C5116.7 (3)
O3—C7—C16—C20172.68 (19)C58—C50—O4—Li1139.7 (2)
C3—C7—C16—C206.2 (3)C29—C51—O4—C507.0 (3)
O3—C7—C16—C135.2 (3)C29—C51—O4—Li1162.6 (2)
C3—C7—C16—C13175.93 (19)O6—Li1—O4—C5079.6 (3)
C36A—C13—C16—C20130.1 (2)O5—Li1—O4—C50157.2 (2)
C49—C13—C16—C20108.8 (2)O7—Li1—O4—C5038.8 (3)
C38—C13—C16—C209.7 (3)O6—Li1—O4—C5173.1 (3)
C36A—C13—C16—C752.1 (3)O5—Li1—O4—C5150.1 (3)
C49—C13—C16—C769.0 (3)O7—Li1—O4—C51168.6 (2)
C38—C13—C16—C7172.5 (2)C59—C52—O5—C5326.8 (3)
C3—C12—C17—C202.0 (3)C59—C52—O5—Li1135.9 (2)
C3—C12—C17—C24179.5 (2)C25—C53—O5—C525.3 (3)
O2i—C4—C19—C23174.1 (2)C25—C53—O5—Li1155.0 (3)
C5—C4—C19—C233.9 (3)O6—Li1—O5—C52147.6 (2)
O2i—C4—C19—C182.0 (3)O4—Li1—O5—C5229.1 (3)
C5—C4—C19—C18180.0 (2)O7—Li1—O5—C5291.9 (3)
C43—C18—C19—C23109.6 (2)O6—Li1—O5—C5353.8 (4)
C42—C18—C19—C23129.3 (2)O4—Li1—O5—C53172.2 (2)
C48—C18—C19—C239.4 (3)O7—Li1—O5—C5366.8 (3)
C43—C18—C19—C466.4 (3)C55—C56—O6—C4618.9 (3)
C42—C18—C19—C454.7 (3)C55—C56—O6—Li1172.0 (3)
C48—C18—C19—C4174.6 (2)C54—C46—O6—C565.4 (3)
C7—C16—C20—C171.0 (3)C54—C46—O6—Li1164.0 (2)
C13—C16—C20—C17176.9 (2)O5—Li1—O6—C56166.7 (2)
C12—C17—C20—C165.1 (3)O4—Li1—O6—C5647.1 (3)
C24—C17—C20—C16177.3 (2)O7—Li1—O6—C5673.3 (3)
C9—C15—C21—C474.5 (3)O5—Li1—O6—C460.9 (4)
C14—C15—C21—C47173.5 (2)O4—Li1—O6—C46120.5 (2)
C9—C15—C21—C44I124.3 (2)O7—Li1—O6—C46119.1 (2)
C14—C15—C21—C44I53.6 (3)C27—C28—O7—C3527.6 (3)
C9—C15—C21—C45117.3 (2)C27—C28—O7—Li1170.7 (3)
C14—C15—C21—C4564.8 (3)C34—C35—O7—C2810.4 (4)
C5—C10—C22—C230.7 (4)C34—C35—O7—Li1172.0 (3)
C5—C10—C22—C41177.6 (2)O6—Li1—O7—C28124.5 (3)
C10—C22—C23—C192.1 (4)O5—Li1—O7—C280.5 (3)
C41—C22—C23—C19174.8 (2)O4—Li1—O7—C28118.4 (3)
C4—C19—C23—C220.4 (4)O6—Li1—O7—C3534.3 (3)
C18—C19—C23—C22175.7 (2)O5—Li1—O7—C35158.3 (2)
C12—C17—C24—C26108.8 (3)O4—Li1—O7—C3582.7 (3)
Symmetry code: (i) x+1, y+2, z+1.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
C8—H8···O10.982.332.867 (2)114
C8—H8···O30.982.372.864 (2)110
C36A—H36C···O30.962.302.935 (3)123
C39—H39C···O10.962.413.030 (3)122
C40—H40C···O10.962.403.025 (3)122
C42—H42B···O2i0.962.282.953 (3)126
C43—H43B···O2i0.962.483.091 (3)122
C49—H49A···O30.962.473.094 (3)122
Symmetry code: (i) x+1, y+2, z+1.
 

Acknowledgements

The authors thank Dr Yong-Liang Shao from the Center of Testing and Analysis, Lanzhou University, for the structure determination.

Funding information

Funding for this research was provided by: National Natural Science Foundation of China (award No. 21362034); Science and Technology Innovation Fund of Gansu Agricultural University (award No. GAU-CX1115).

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