Phenoxide and alkoxide complexes of Mg, Al and Zn, and their use for the ring-opening polymerization of ɛ-caprolactone with initiators of different natures

Minyaev, M.E.; Nifant'ev, I.E.; Shlyakhtin, A.V.; Ivchenko, P.V.; Lyssenko, K.A.

doi:10.1107/S2053229618005090

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Phenoxide and alkoxide complexes of Mg, Al and Zn, and their use for the ring-opening polymerization of -caprolactone with initiators of different natures

M. E. Minyaev, I. E. Nifant'ev, A. V. Shlyakhtin, P. V. Ivchenko and K. A. Lyssenko

A new packing polymorph of bis(2,6-di-tert-butyl-4-methylphenolato-κO)bis(tetrahydrofuran-κO)magnesium, [Mg(C₁₅H₂₃O)₂(C₄H₈O)₂] or Mg(BHT)₂(THF)₂, (BHT is the 2,6-di-tert-butyl-4-methylphenoxide anion and THF is tetrahydrofuran), (1), has the same space group (P2₁) as the previously reported modification [Nifant'ev et al. (2017d). Dalton Trans. 46, 12132–12146], but contains three crystallographically independent molecules instead of one. The structure of (1) exhibits rotational disorder of the tert-butyl groups and positional disorder of a THF ligand. The complex of bis(2,6-di-tert-butyl-4-methylphenolato-κO)bis(μ₂-ethyl glycolato-κ²O,O′:κO)dimethyldialuminium, [Al₂(CH₃)₂(C₄H₇O₃)₂(C₁₅H₂₃O)₂] or [(BHT)AlMe(OCH₂COOEt)]₂, (2), is a dimer located on an inversion centre and has an Al₂O₂ rhomboid core. The 2-ethoxy-2-oxoethanolate ligand (OCH₂COOEt) displays a μ₂-κ²O,O′:κO semi-bridging coordination mode, forming a five-membered heteronuclear Al–O–C–C–O ring. The same ligand exhibits positional disorder of the terminal methyl group. The redetermined structure of the heptanuclear complex octakis(μ₃-benzyloxo-κO:κO:κO)hexaethylheptazinc, [Zn₇(C₂H₅)₆(C₇H₇O)₈] or [Zn₇(OCH₂Ph)₈Et₆], (3), possesses a bicubic Zn₇O₈ core located at an inversion centre and demonstrates positional disorder of one crystallographically independent phenyl group. Cambridge Structural Database surveys are given for complexes structurally analogous to (2) and (3). Complexes (2) and (3), as well as derivatives of (1), are of interest as catalysts for the ring-opening polymerization of [epsilon]

-caprolactone, and polymerization results are reported.

Keywords: magnesium; aluminium; zinc; butylated hydroxytoluene; coordination compounds; packing polymorphism; ring-opening polymerization; [epsilon]

-caprolactone; crystal structure; NMR.

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Supporting information

	Crystallographic Information File (CIF) https://doi.org/10.1107/S2053229618005090/lg3221sup1.cif Contains datablocks Mg, Al, Zn, global
	Structure factor file (CIF format) https://doi.org/10.1107/S2053229618005090/lg3221Mgsup2.hkl Contains datablock Mg
	Chemdraw file https://doi.org/10.1107/S2053229618005090/lg3221Mgsup6.cdx Supplementary material
	Structure factor file (CIF format) https://doi.org/10.1107/S2053229618005090/lg3221Alsup3.hkl Contains datablock Al
	Chemdraw file https://doi.org/10.1107/S2053229618005090/lg3221Alsup5.cdx Supplementary material
	Structure factor file (CIF format) https://doi.org/10.1107/S2053229618005090/lg3221Znsup4.hkl Contains datablock Zn
	Chemdraw file https://doi.org/10.1107/S2053229618005090/lg3221Znsup7.cdx Supplementary material
	Portable Document Format (PDF) file https://doi.org/10.1107/S2053229618005090/lg3221sup8.pdf NMR spectra

CCDC references: 1833490; 1833489; 1833488

Computing details top

For all structures, data collection: APEX2 (Bruker, 2008). Cell refinement: APEX2 (Bruker, 2008) for Mg; SAINT (Bruker, 2008) for Al, Zn. Data reduction: APEX2 (Bruker, 2008) for Mg; SAINT (Bruker, 2008) for Al, Zn. For all structures, program(s) used to solve structure: SHELXT (Sheldrick, 2015a); program(s) used to refine structure: SHELXL2017 (Sheldrick, 2015b); molecular graphics: SHELXTL (Sheldrick, 2008); software used to prepare material for publication: SHELXTL (Sheldrick, 2008).

Bis(2,6-di-tert-butyl-4-methylphenolato-κO)bis(tetrahydrofuran-κO)magnesium (Mg) top

Crystal data top

[Mg(C₁₅H₂₃O)₂(C₄H₈O)₂]	F(000) = 2004
M_r = 607.18	D_x = 1.099 Mg m⁻³
Monoclinic, P2₁	Mo Kα radiation, λ = 0.71073 Å
a = 16.847 (3) Å	Cell parameters from 999 reflections
b = 15.6786 (18) Å	θ = 3–25°
c = 21.787 (2) Å	µ = 0.08 mm⁻¹
β = 106.954 (4)°	T = 120 K
V = 5504.9 (12) Å³	Block, colourless
Z = 6	0.48 × 0.40 × 0.37 mm

Data collection top

Bruker SMART APEXII diffractometer	29225 independent reflections
Radiation source: fine-focus sealed tube	20602 reflections with I > 2σ(I)
Graphite monochromator	R_int = 0.036
ω scans	θ_max = 29.0°, θ_min = 1.0°
Absorption correction: multi-scan (SADABS; Bruker, 2008)	h = −22→22
T_min = 0.951, T_max = 0.975	k = −21→21
69149 measured reflections	l = −29→29

Refinement top

Refinement on F²	Hydrogen site location: inferred from neighbouring sites
Least-squares matrix: full	H-atom parameters constrained
R[F² > 2σ(F²)] = 0.047	w = 1/[σ²(F_o²) + (0.0599P)²] where P = (F_o² + 2F_c²)/3
wR(F²) = 0.122	(Δ/σ)_max = 0.001
S = 0.98	Δρ_max = 0.27 e Å⁻³
29225 reflections	Δρ_min = −0.20 e Å⁻³
1238 parameters	Absolute structure: Refined as an inversion twin
17 restraints	Absolute structure parameter: 0.07 (15)

Special details top

Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes.

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

Refined as a 2-component inversion twin.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq	Occ. (<1)
Mg1	0.17592 (5)	0.27788 (5)	0.09003 (4)	0.01458 (16)
O1A	0.20462 (10)	0.21640 (10)	0.16622 (7)	0.0186 (3)
C1A	0.22385 (13)	0.16511 (15)	0.21712 (10)	0.0147 (4)
C2A	0.19674 (14)	0.07843 (15)	0.21239 (11)	0.0174 (5)
C3A	0.21622 (14)	0.02827 (15)	0.26792 (11)	0.0178 (5)
H3A	0.196822	−0.028928	0.264581	0.021*
C4A	0.26265 (14)	0.05811 (15)	0.32782 (11)	0.0175 (5)
C5A	0.29009 (14)	0.14227 (15)	0.33133 (11)	0.0185 (5)
H5A	0.322360	0.163535	0.371735	0.022*
C6A	0.27261 (14)	0.19696 (14)	0.27851 (11)	0.0160 (5)
C7A	0.14616 (17)	0.03859 (16)	0.14826 (11)	0.0264 (6)
C8A	0.06190 (17)	0.0843 (2)	0.12368 (13)	0.0368 (7)
H8A	0.032959	0.081997	0.156681	0.055*
H8B	0.028188	0.055973	0.084668	0.055*
H8C	0.070930	0.143925	0.114053	0.055*
C9A	0.1283 (2)	−0.05665 (18)	0.15546 (13)	0.0417 (8)
H9A	0.094656	−0.063019	0.185034	0.063*
H9B	0.180842	−0.087349	0.172454	0.063*
H9C	0.098154	−0.080170	0.113461	0.063*
C10A	0.19456 (19)	0.04316 (16)	0.09819 (12)	0.0322 (7)
H10A	0.209079	0.102612	0.092667	0.048*
H10B	0.159990	0.020668	0.057111	0.048*
H10C	0.245345	0.009095	0.112964	0.048*
C11A	0.28155 (16)	0.00094 (16)	0.38607 (11)	0.0233 (5)
H11A	0.263464	−0.057335	0.372745	0.035*
H11B	0.252041	0.021825	0.415765	0.035*
H11C	0.341403	0.001234	0.407510	0.035*
C12A	0.30524 (14)	0.28902 (15)	0.28699 (11)	0.0190 (5)
C13A	0.35577 (17)	0.30896 (17)	0.35697 (12)	0.0295 (6)
H13A	0.377356	0.367312	0.359530	0.044*
H13B	0.402133	0.268783	0.370790	0.044*
H13C	0.319862	0.303435	0.384956	0.044*
C14A	0.23293 (16)	0.35324 (16)	0.27005 (12)	0.0246 (6)
H14A	0.198484	0.343431	0.225895	0.037*
H14B	0.255079	0.411434	0.273987	0.037*
H14C	0.199221	0.345716	0.299494	0.037*
C15A	0.36377 (15)	0.30458 (16)	0.24538 (12)	0.0249 (6)
H15A	0.333225	0.296225	0.200064	0.037*
H15B	0.410231	0.264332	0.257730	0.037*
H15C	0.385083	0.363076	0.251878	0.037*
O2A	0.17724 (10)	0.23572 (10)	0.01027 (7)	0.0178 (3)
C16A	0.18788 (14)	0.17449 (14)	−0.02957 (10)	0.0142 (4)
C17A	0.11733 (14)	0.14383 (14)	−0.07949 (10)	0.0161 (5)
C18A	0.12829 (15)	0.07743 (15)	−0.11847 (11)	0.0186 (5)
H18A	0.081180	0.056485	−0.150529	0.022*
C19A	0.20528 (15)	0.04013 (15)	−0.11268 (11)	0.0207 (5)
C20A	0.27348 (15)	0.07282 (14)	−0.06606 (11)	0.0186 (5)
H20A	0.326520	0.048810	−0.062083	0.022*
C21A	0.26779 (14)	0.13970 (14)	−0.02450 (10)	0.0160 (5)
C22A	0.03165 (14)	0.18638 (15)	−0.09245 (11)	0.0187 (5)
C23A	−0.00309 (15)	0.17668 (17)	−0.03510 (11)	0.0254 (6)
H23A	0.034914	0.203499	0.002813	0.038*
H23B	−0.008860	0.115981	−0.026565	0.038*
H23C	−0.057501	0.204378	−0.044903	0.038*
C24A	−0.03380 (15)	0.14667 (18)	−0.15050 (11)	0.0272 (6)
H24A	−0.015008	0.151933	−0.188877	0.041*
H24B	−0.086738	0.176639	−0.157467	0.041*
H24C	−0.041135	0.086257	−0.141965	0.041*
C25A	0.03941 (17)	0.28087 (17)	−0.10896 (12)	0.0282 (6)
H25A	0.080095	0.308929	−0.073141	0.042*
H25B	−0.014601	0.308890	−0.116612	0.042*
H25C	0.057683	0.284951	−0.147641	0.042*
C26A	0.21425 (17)	−0.03141 (17)	−0.15714 (12)	0.0273 (6)
H26A	0.266248	−0.062106	−0.137934	0.041*
H26B	0.214861	−0.007424	−0.198533	0.041*
H26C	0.167419	−0.070893	−0.163647	0.041*
C27A	0.35116 (13)	0.17313 (13)	0.02010 (10)	0.0170 (5)
C28A	0.3468 (2)	0.2298 (2)	0.07634 (15)	0.0265 (7)	0.741 (3)
H28A	0.316927	0.282518	0.059762	0.040*	0.741 (3)
H28B	0.403184	0.243815	0.102642	0.040*	0.741 (3)
H28C	0.317621	0.199438	0.102586	0.040*	0.741 (3)
C29A	0.4064 (2)	0.0971 (2)	0.05057 (17)	0.0284 (8)	0.741 (3)
H29A	0.421046	0.064573	0.017009	0.043*	0.741 (3)
H29B	0.376229	0.060124	0.072372	0.043*	0.741 (3)
H29C	0.457078	0.118092	0.081717	0.043*	0.741 (3)
C30A	0.3935 (2)	0.2227 (2)	−0.02217 (17)	0.0341 (9)	0.741 (3)
H30A	0.400583	0.185364	−0.056247	0.051*	0.741 (3)
H30B	0.447886	0.242822	0.004032	0.051*	0.741 (3)
H30C	0.359037	0.271734	−0.041369	0.051*	0.741 (3)
C28B	0.3593 (6)	0.1647 (7)	0.0920 (2)	0.0265 (7)	0.259 (3)
H28D	0.413099	0.187343	0.117225	0.040*	0.259 (3)
H28E	0.355170	0.104464	0.102665	0.040*	0.259 (3)
H28F	0.314665	0.196938	0.101854	0.040*	0.259 (3)
C29B	0.4315 (4)	0.1327 (6)	0.0137 (5)	0.0284 (8)	0.259 (3)
H29D	0.436230	0.143696	−0.029349	0.043*	0.259 (3)
H29E	0.430288	0.071050	0.020722	0.043*	0.259 (3)
H29F	0.479305	0.157661	0.045780	0.043*	0.259 (3)
C30B	0.3625 (7)	0.2680 (3)	0.0065 (5)	0.0341 (9)	0.259 (3)
H30D	0.362193	0.274944	−0.038218	0.051*	0.259 (3)
H30E	0.415471	0.288303	0.035032	0.051*	0.259 (3)
H30F	0.316975	0.301170	0.014199	0.051*	0.259 (3)
O3A	0.21528 (10)	0.39920 (10)	0.08075 (8)	0.0204 (4)
C31A	0.22131 (17)	0.47038 (15)	0.12539 (12)	0.0254 (6)
H31A	0.272203	0.465192	0.162049	0.030*
H31B	0.172627	0.471146	0.142119	0.030*
C32A	0.22412 (17)	0.55161 (15)	0.08740 (12)	0.0252 (6)
H32A	0.281599	0.573289	0.096614	0.030*
H32B	0.188751	0.596714	0.097496	0.030*
C33A	0.19046 (17)	0.52283 (16)	0.01743 (12)	0.0276 (6)
H33A	0.129032	0.523285	0.002905	0.033*
H33B	0.211663	0.559228	−0.011447	0.033*
C34A	0.22418 (18)	0.43306 (16)	0.02059 (12)	0.0278 (6)
H34A	0.191799	0.398803	−0.016430	0.033*
H34B	0.283127	0.433435	0.021086	0.033*
O4A	0.06468 (10)	0.32664 (11)	0.09549 (8)	0.0223 (4)
C35A	0.00794 (16)	0.38130 (18)	0.04862 (13)	0.0294 (6)
H35A	0.013287	0.370900	0.005186	0.035*
H35B	0.020174	0.442112	0.059623	0.035*
C36A	−0.07942 (16)	0.3588 (2)	0.05082 (14)	0.0354 (7)
H36A	−0.112361	0.333430	0.009674	0.042*
H36B	−0.108563	0.410156	0.059604	0.042*
C37A	−0.06624 (17)	0.2943 (2)	0.10549 (14)	0.0395 (7)
H37A	−0.104540	0.305157	0.131510	0.047*
H37B	−0.074344	0.235172	0.088860	0.047*
C38A	0.02379 (16)	0.3098 (2)	0.14453 (13)	0.0309 (6)
H38A	0.028414	0.359261	0.173569	0.037*
H38B	0.047659	0.258875	0.170227	0.037*
Mg2	0.48928 (5)	0.78096 (5)	0.24224 (3)	0.01475 (17)
O1C	0.46410 (10)	0.71592 (10)	0.16788 (7)	0.0176 (3)
C1C	0.44362 (14)	0.66282 (15)	0.11796 (11)	0.0163 (5)
C2C	0.39177 (14)	0.69130 (14)	0.05679 (11)	0.0159 (5)
C3C	0.37384 (15)	0.63517 (15)	0.00495 (11)	0.0203 (5)
H3G	0.339640	0.654603	−0.035416	0.024*
C4C	0.40371 (15)	0.55210 (15)	0.00962 (11)	0.0208 (5)
C5C	0.45252 (15)	0.52463 (15)	0.06924 (11)	0.0217 (5)
H5G	0.472451	0.467613	0.073329	0.026*
C6C	0.47381 (15)	0.57710 (15)	0.12375 (11)	0.0194 (5)
C7C	0.35692 (15)	0.78313 (15)	0.04690 (11)	0.0196 (5)
C8C	0.42852 (17)	0.84818 (16)	0.06002 (13)	0.0283 (6)
H8G	0.405763	0.906143	0.055018	0.042*
H8H	0.460480	0.839128	0.029519	0.042*
H8I	0.464843	0.840627	0.103876	0.042*
C9C	0.30162 (15)	0.79980 (16)	0.09097 (12)	0.0238 (5)
H9H	0.279878	0.858120	0.084301	0.036*
H9I	0.334519	0.792613	0.135860	0.036*
H9J	0.255344	0.759251	0.080735	0.036*
C10C	0.30240 (17)	0.79911 (18)	−0.02220 (12)	0.0314 (6)
H10G	0.280329	0.857319	−0.025738	0.047*
H10H	0.256343	0.758303	−0.032978	0.047*
H10I	0.335803	0.791893	−0.051894	0.047*
C11C	0.38602 (16)	0.49366 (16)	−0.04824 (11)	0.0251 (6)
H11G	0.327366	0.498243	−0.072873	0.038*
H11H	0.398563	0.434634	−0.033868	0.038*
H11I	0.420697	0.510308	−0.075371	0.038*
C12C	0.53072 (17)	0.54106 (17)	0.18729 (12)	0.0275 (6)
C13C	0.5520 (2)	0.44641 (19)	0.18130 (14)	0.0479 (9)
H13G	0.500642	0.412949	0.168149	0.072*
H13H	0.586901	0.425656	0.222826	0.072*
H13I	0.581861	0.440423	0.149106	0.072*
C14C	0.61309 (16)	0.5913 (2)	0.20685 (12)	0.0346 (7)
H14G	0.638984	0.588816	0.172034	0.052*
H14H	0.650543	0.566075	0.245734	0.052*
H14I	0.602021	0.650873	0.215211	0.052*
C15C	0.48823 (18)	0.54488 (16)	0.24100 (12)	0.0305 (6)
H15G	0.437704	0.510105	0.228893	0.046*
H15H	0.473783	0.604116	0.247338	0.046*
H15I	0.526164	0.522854	0.280932	0.046*
O2C	0.47794 (9)	0.73893 (10)	0.31926 (7)	0.0168 (3)
C16C	0.47035 (14)	0.67951 (14)	0.36146 (10)	0.0150 (5)
C17C	0.39140 (14)	0.64271 (14)	0.35805 (10)	0.0164 (5)
C18C	0.38813 (15)	0.57683 (15)	0.40066 (11)	0.0218 (5)
H18G	0.335976	0.551144	0.397360	0.026*
C19C	0.45755 (16)	0.54732 (16)	0.44750 (12)	0.0250 (6)
C20C	0.53330 (16)	0.58659 (16)	0.45229 (11)	0.0236 (5)
H20G	0.581132	0.567793	0.484673	0.028*
C21C	0.54191 (14)	0.65251 (15)	0.41145 (10)	0.0181 (5)
C22C	0.30943 (13)	0.67441 (13)	0.31074 (10)	0.0181 (5)
C23C	0.23198 (16)	0.63238 (19)	0.32136 (14)	0.0266 (7)	0.900 (3)
H23G	0.231738	0.641635	0.365790	0.040*	0.900 (3)
H23H	0.232852	0.571025	0.313007	0.040*	0.900 (3)
H23I	0.182027	0.657717	0.292056	0.040*	0.900 (3)
C24C	0.29958 (18)	0.77083 (16)	0.31950 (15)	0.0292 (7)	0.900 (3)
H24G	0.299002	0.782245	0.363597	0.044*	0.900 (3)
H24H	0.247358	0.790418	0.289490	0.044*	0.900 (3)
H24I	0.346098	0.801241	0.311012	0.044*	0.900 (3)
C25C	0.30562 (17)	0.6559 (2)	0.24079 (11)	0.0272 (7)	0.900 (3)
H25G	0.253017	0.677040	0.212290	0.041*	0.900 (3)
H25H	0.309492	0.594198	0.234846	0.041*	0.900 (3)
H25I	0.351911	0.684462	0.230571	0.041*	0.900 (3)
C23D	0.2645 (14)	0.7197 (15)	0.3537 (10)	0.0266 (7)	0.100 (3)
H23J	0.249378	0.777570	0.337591	0.040*	0.100 (3)
H23K	0.301363	0.722441	0.397716	0.040*	0.100 (3)
H23L	0.214284	0.687793	0.353078	0.040*	0.100 (3)
C24D	0.3147 (16)	0.7228 (15)	0.2507 (8)	0.0292 (7)	0.100 (3)
H24J	0.258750	0.730359	0.221260	0.044*	0.100 (3)
H24K	0.348517	0.690161	0.229254	0.044*	0.100 (3)
H24L	0.340108	0.778799	0.263247	0.044*	0.100 (3)
C25D	0.2602 (14)	0.5948 (10)	0.2804 (11)	0.0272 (7)	0.100 (3)
H25J	0.217462	0.610907	0.240919	0.041*	0.100 (3)
H25K	0.233742	0.569474	0.310630	0.041*	0.100 (3)
H25L	0.297900	0.553119	0.270281	0.041*	0.100 (3)
C26C	0.45155 (19)	0.47610 (19)	0.49314 (13)	0.0368 (7)
H26G	0.398358	0.446515	0.476433	0.055*
H26H	0.455331	0.500201	0.535398	0.055*
H26I	0.497071	0.435616	0.497039	0.055*
C27C	0.62675 (15)	0.69677 (16)	0.42256 (11)	0.0199 (5)
C28C	0.69326 (16)	0.6616 (2)	0.48195 (12)	0.0328 (7)
H28G	0.745144	0.693278	0.488076	0.049*
H28H	0.702785	0.601060	0.475412	0.049*
H28I	0.674039	0.668167	0.520029	0.049*
C29C	0.61635 (16)	0.79185 (17)	0.43533 (13)	0.0302 (6)
H29G	0.669418	0.821258	0.441395	0.045*
H29H	0.598521	0.798132	0.474075	0.045*
H29I	0.574485	0.816834	0.398669	0.045*
C30C	0.66154 (15)	0.68227 (18)	0.36560 (11)	0.0259 (6)
H30G	0.714853	0.711801	0.373547	0.039*
H30H	0.622403	0.704716	0.326371	0.039*
H30I	0.669553	0.621051	0.360544	0.039*
O3C	0.44741 (10)	0.90238 (10)	0.24898 (8)	0.0208 (4)
C31C	0.44378 (17)	0.97125 (15)	0.20274 (12)	0.0259 (6)
H31G	0.394523	0.964495	0.164923	0.031*
H31H	0.494142	0.970927	0.188081	0.031*
C32C	0.43824 (16)	1.05433 (16)	0.23796 (13)	0.0284 (6)
H32G	0.380208	1.074749	0.227461	0.034*
H32H	0.472967	1.099401	0.227007	0.034*
C33C	0.47121 (16)	1.02920 (16)	0.30870 (13)	0.0286 (6)
H33G	0.532628	1.029831	0.323604	0.034*
H33H	0.449521	1.067349	0.336267	0.034*
C34C	0.43757 (17)	0.93968 (16)	0.30778 (12)	0.0259 (6)
H34G	0.469546	0.907159	0.345937	0.031*
H34H	0.378439	0.940656	0.306751	0.031*
O4C	0.60087 (10)	0.83053 (11)	0.23673 (8)	0.0224 (4)
C35C	0.63864 (16)	0.8176 (2)	0.18536 (13)	0.0319 (7)
H35G	0.631805	0.868559	0.157454	0.038*
H35H	0.614449	0.767490	0.158840	0.038*
C36C	0.72996 (18)	0.8026 (2)	0.22180 (15)	0.0446 (8)
H36G	0.739823	0.742552	0.235911	0.053*
H36H	0.766309	0.817193	0.194897	0.053*
C37C	0.74501 (17)	0.8625 (2)	0.27908 (14)	0.0372 (7)
H37G	0.775005	0.914323	0.272350	0.045*
H37H	0.777874	0.833832	0.318864	0.045*
C38C	0.65845 (16)	0.88518 (18)	0.28313 (13)	0.0290 (6)
H38G	0.654455	0.874530	0.326919	0.035*
H38H	0.646008	0.946030	0.272419	0.035*
Mg3	0.84127 (5)	0.26654 (5)	0.42775 (3)	0.01572 (19)
O1E	0.84189 (10)	0.22858 (10)	0.34672 (7)	0.0174 (3)
C1E	0.85372 (14)	0.17093 (14)	0.30520 (10)	0.0144 (4)
C2E	0.93401 (14)	0.13763 (14)	0.30924 (10)	0.0161 (5)
C3E	0.94041 (15)	0.07375 (15)	0.26562 (11)	0.0196 (5)
H3M	0.993735	0.050991	0.268852	0.023*
C4E	0.87273 (16)	0.04224 (16)	0.21804 (11)	0.0223 (5)
C5E	0.79523 (15)	0.07789 (15)	0.21307 (11)	0.0206 (5)
H5M	0.748367	0.057998	0.180258	0.025*
C6E	0.78389 (14)	0.14151 (14)	0.25435 (10)	0.0167 (5)
C7E	1.01802 (14)	0.16896 (15)	0.35449 (11)	0.0177 (5)
C8E	1.06339 (18)	0.21803 (19)	0.31366 (14)	0.0345 (7)
H8M	1.116508	0.239275	0.341317	0.052*
H8N	1.029152	0.266223	0.292562	0.052*
H8O	1.073427	0.179861	0.281087	0.052*
C9E	1.01425 (16)	0.22701 (19)	0.41014 (13)	0.0314 (6)
H9M	1.070720	0.241981	0.435626	0.047*
H9N	0.986078	0.197097	0.437336	0.047*
H9O	0.983550	0.279081	0.393051	0.047*
C10E	1.07265 (16)	0.09300 (17)	0.38563 (13)	0.0299 (6)
H10M	1.123870	0.114087	0.416091	0.045*
H10N	1.086349	0.059101	0.352319	0.045*
H10O	1.042555	0.057378	0.408357	0.045*
C11E	0.88206 (17)	−0.02746 (18)	0.17243 (12)	0.0301 (6)
H11M	0.933153	−0.059543	0.191831	0.045*
H11N	0.884715	−0.001827	0.132056	0.045*
H11O	0.834343	−0.066087	0.163927	0.045*
C12E	0.69729 (14)	0.18177 (15)	0.24325 (11)	0.0195 (5)
C13E	0.63240 (15)	0.14472 (18)	0.18378 (11)	0.0280 (6)
H13M	0.579020	0.173350	0.178066	0.042*
H13N	0.626031	0.083457	0.189906	0.042*
H13O	0.650972	0.153859	0.145647	0.042*
C14E	0.66347 (15)	0.16605 (18)	0.30041 (11)	0.0262 (6)
H14M	0.701295	0.191144	0.339175	0.039*
H14N	0.658921	0.104535	0.306631	0.039*
H14O	0.608590	0.192403	0.291953	0.039*
C15E	0.70275 (17)	0.27782 (17)	0.23043 (13)	0.0323 (6)
H15M	0.742848	0.304564	0.267271	0.048*
H15N	0.648102	0.304032	0.223909	0.048*
H15O	0.720762	0.286014	0.191933	0.048*
O2E	0.87487 (10)	0.20255 (10)	0.50252 (7)	0.0193 (4)
C16E	0.89840 (14)	0.14983 (14)	0.55264 (10)	0.0156 (5)
C17E	0.94776 (14)	0.18083 (14)	0.61378 (11)	0.0164 (5)
C18E	0.96889 (14)	0.12492 (15)	0.66584 (11)	0.0180 (5)
H18M	1.002005	0.145701	0.706138	0.022*
C19E	0.94358 (14)	0.04003 (15)	0.66137 (11)	0.0180 (5)
C20E	0.89729 (14)	0.01044 (15)	0.60160 (11)	0.0178 (5)
H20M	0.879765	−0.047409	0.597842	0.021*
C21E	0.87520 (14)	0.06160 (15)	0.54666 (11)	0.0174 (5)
C22E	0.97575 (15)	0.27471 (15)	0.62351 (11)	0.0195 (5)
C23E	0.89988 (17)	0.33385 (16)	0.61012 (13)	0.0284 (6)
H23M	0.868339	0.321102	0.640350	0.043*
H23N	0.864511	0.324800	0.566137	0.043*
H23O	0.918411	0.393368	0.615320	0.043*
C24E	1.03031 (16)	0.29726 (16)	0.58007 (12)	0.0252 (5)
H24M	1.049302	0.356433	0.587889	0.038*
H24N	0.997910	0.290598	0.534999	0.038*
H24O	1.078435	0.259080	0.589671	0.038*
C25E	1.02830 (18)	0.29358 (17)	0.69287 (12)	0.0309 (6)
H25M	0.995160	0.282597	0.722269	0.046*
H25N	1.045773	0.353446	0.696339	0.046*
H25O	1.077395	0.256692	0.704097	0.046*
C26E	0.96306 (16)	−0.01719 (16)	0.71948 (11)	0.0250 (6)
H26M	0.950470	−0.076443	0.705770	0.037*
H26N	0.929362	−0.000176	0.747263	0.037*
H26O	1.022022	−0.012133	0.743179	0.037*
C27E	0.82595 (15)	0.02167 (16)	0.48212 (11)	0.0227 (5)
C28E	0.81384 (19)	−0.07489 (17)	0.48802 (12)	0.0344 (7)
H28M	0.782310	−0.085375	0.518624	0.052*
H28N	0.868140	−0.102739	0.503210	0.052*
H28O	0.783366	−0.098090	0.445985	0.052*
C29E	0.87288 (17)	0.03319 (16)	0.43195 (11)	0.0254 (6)
H29M	0.881830	0.094098	0.426343	0.038*
H29N	0.840185	0.008758	0.390972	0.038*
H29O	0.926583	0.004061	0.446509	0.038*
C30E	0.73893 (16)	0.0624 (2)	0.45858 (13)	0.0353 (7)
H30M	0.710516	0.055972	0.491673	0.053*
H30N	0.706663	0.033964	0.419136	0.053*
H30O	0.744343	0.123149	0.449982	0.053*
O3E	0.72870 (10)	0.30804 (12)	0.43645 (8)	0.0267 (4)
C31E	0.69061 (17)	0.2868 (2)	0.48615 (14)	0.0447 (8)
H31M	0.698848	0.333025	0.518373	0.054*	0.809 (6)
H31N	0.713461	0.233028	0.508047	0.054*	0.809 (6)
H31P	0.726779	0.305021	0.528618	0.054*	0.191 (6)
H31Q	0.681833	0.224472	0.487236	0.054*	0.191 (6)
C32E	0.60041 (19)	0.2772 (3)	0.44951 (19)	0.0518 (13)	0.809 (6)
H32M	0.564641	0.286217	0.477814	0.062*	0.809 (6)
H32N	0.589055	0.219956	0.429683	0.062*	0.809 (6)
C32F	0.6086 (7)	0.3330 (12)	0.4705 (3)	0.0518 (13)	0.191 (6)
H32P	0.614213	0.388267	0.493401	0.062*	0.191 (6)
H32Q	0.566099	0.298102	0.482031	0.062*	0.191 (6)
C33E	0.58647 (19)	0.3462 (3)	0.39872 (17)	0.0567 (10)
H33M	0.549235	0.325667	0.357354	0.068*	0.809 (6)
H33N	0.561549	0.397554	0.412111	0.068*	0.809 (6)
H33P	0.562664	0.294108	0.374721	0.068*	0.191 (6)
H33Q	0.547602	0.394513	0.384336	0.068*	0.191 (6)
C34E	0.67171 (16)	0.36607 (19)	0.39269 (14)	0.0344 (7)
H34M	0.673140	0.356814	0.348077	0.041*
H34N	0.686864	0.426089	0.404695	0.041*
O4E	0.87436 (11)	0.39055 (10)	0.41964 (8)	0.0211 (4)
C35E	0.88202 (18)	0.42680 (16)	0.35987 (13)	0.0282 (6)
H35M	0.848767	0.393951	0.322356	0.034*
H35N	0.940658	0.427443	0.359561	0.034*
C36E	0.84882 (17)	0.51645 (17)	0.35929 (13)	0.0307 (6)
H36M	0.787393	0.517206	0.345485	0.037*
H36N	0.869488	0.554238	0.330910	0.037*
C37E	0.88378 (17)	0.54225 (16)	0.42958 (13)	0.0290 (6)
H37M	0.941683	0.562697	0.438888	0.035*
H37N	0.849637	0.587506	0.441030	0.035*
C38E	0.87957 (17)	0.45984 (16)	0.46561 (12)	0.0262 (6)
H38M	0.929753	0.453406	0.502720	0.031*
H38N	0.830143	0.459822	0.481454	0.031*

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Mg1	0.0163 (4)	0.0144 (4)	0.0133 (4)	−0.0007 (3)	0.0047 (3)	−0.0021 (3)
O1A	0.0231 (9)	0.0186 (8)	0.0145 (8)	−0.0029 (7)	0.0060 (7)	0.0003 (7)
C1A	0.0142 (11)	0.0172 (11)	0.0142 (11)	−0.0007 (9)	0.0062 (8)	0.0001 (9)
C2A	0.0192 (12)	0.0179 (11)	0.0156 (12)	−0.0044 (10)	0.0057 (9)	−0.0012 (9)
C3A	0.0205 (12)	0.0155 (11)	0.0186 (12)	−0.0015 (10)	0.0075 (9)	−0.0003 (9)
C4A	0.0193 (12)	0.0168 (11)	0.0178 (12)	0.0017 (9)	0.0078 (9)	0.0021 (9)
C5A	0.0185 (12)	0.0206 (12)	0.0161 (12)	−0.0011 (10)	0.0044 (9)	−0.0027 (9)
C6A	0.0151 (11)	0.0167 (11)	0.0174 (11)	−0.0027 (9)	0.0064 (9)	−0.0030 (9)
C7A	0.0386 (15)	0.0224 (13)	0.0155 (12)	−0.0160 (12)	0.0034 (11)	−0.0018 (10)
C8A	0.0300 (15)	0.0477 (18)	0.0248 (15)	−0.0187 (14)	−0.0043 (12)	0.0025 (13)
C9A	0.072 (2)	0.0289 (15)	0.0199 (14)	−0.0302 (16)	0.0069 (14)	−0.0047 (12)
C10A	0.063 (2)	0.0168 (12)	0.0202 (13)	−0.0100 (13)	0.0175 (13)	−0.0054 (10)
C11A	0.0309 (14)	0.0219 (12)	0.0159 (12)	0.0004 (11)	0.0048 (10)	0.0027 (10)
C12A	0.0204 (12)	0.0177 (11)	0.0185 (12)	−0.0044 (10)	0.0051 (9)	−0.0043 (10)
C13A	0.0382 (16)	0.0247 (14)	0.0201 (13)	−0.0099 (12)	0.0001 (11)	−0.0071 (11)
C14A	0.0320 (14)	0.0187 (12)	0.0251 (14)	0.0005 (11)	0.0113 (11)	−0.0041 (10)
C15A	0.0240 (13)	0.0237 (13)	0.0281 (14)	−0.0102 (11)	0.0096 (11)	−0.0037 (11)
O2A	0.0236 (8)	0.0154 (8)	0.0148 (8)	0.0032 (7)	0.0059 (7)	−0.0023 (6)
C16A	0.0210 (11)	0.0118 (10)	0.0104 (10)	0.0004 (9)	0.0055 (9)	0.0006 (8)
C17A	0.0210 (12)	0.0141 (11)	0.0133 (11)	0.0005 (9)	0.0053 (9)	0.0018 (9)
C18A	0.0220 (12)	0.0171 (11)	0.0161 (12)	−0.0012 (10)	0.0047 (9)	−0.0021 (9)
C19A	0.0257 (13)	0.0191 (12)	0.0175 (12)	0.0021 (10)	0.0068 (10)	−0.0044 (10)
C20A	0.0220 (12)	0.0159 (11)	0.0192 (12)	0.0028 (10)	0.0082 (10)	−0.0009 (9)
C21A	0.0203 (12)	0.0146 (10)	0.0130 (11)	−0.0004 (9)	0.0047 (9)	0.0002 (9)
C22A	0.0194 (12)	0.0209 (12)	0.0150 (11)	0.0037 (10)	0.0039 (9)	−0.0002 (9)
C23A	0.0223 (13)	0.0343 (14)	0.0201 (13)	−0.0018 (11)	0.0070 (10)	−0.0060 (11)
C24A	0.0213 (13)	0.0404 (16)	0.0172 (12)	0.0031 (12)	0.0018 (10)	−0.0044 (11)
C25A	0.0315 (14)	0.0246 (13)	0.0267 (14)	0.0101 (12)	0.0056 (11)	0.0064 (11)
C26A	0.0333 (15)	0.0218 (13)	0.0276 (14)	0.0015 (12)	0.0102 (11)	−0.0107 (11)
C27A	0.0157 (11)	0.0193 (11)	0.0170 (11)	0.0011 (10)	0.0063 (9)	0.0007 (9)
C28A	0.0154 (15)	0.0333 (18)	0.0287 (18)	−0.0028 (15)	0.0034 (13)	−0.0138 (15)
C29A	0.0207 (17)	0.0288 (18)	0.031 (2)	0.0071 (14)	−0.0002 (14)	−0.0033 (14)
C30A	0.038 (2)	0.035 (2)	0.032 (2)	−0.0128 (18)	0.0141 (15)	0.0017 (16)
C28B	0.0154 (15)	0.0333 (18)	0.0287 (18)	−0.0028 (15)	0.0034 (13)	−0.0138 (15)
C29B	0.0207 (17)	0.0288 (18)	0.031 (2)	0.0071 (14)	−0.0002 (14)	−0.0033 (14)
C30B	0.038 (2)	0.035 (2)	0.032 (2)	−0.0128 (18)	0.0141 (15)	0.0017 (16)
O3A	0.0289 (9)	0.0150 (8)	0.0187 (9)	−0.0016 (7)	0.0092 (7)	−0.0019 (7)
C31A	0.0355 (15)	0.0159 (12)	0.0240 (13)	−0.0029 (11)	0.0074 (11)	−0.0055 (10)
C32A	0.0302 (14)	0.0160 (12)	0.0295 (14)	0.0001 (11)	0.0086 (11)	−0.0002 (10)
C33A	0.0329 (14)	0.0229 (13)	0.0254 (14)	−0.0028 (12)	0.0058 (11)	0.0051 (11)
C34A	0.0431 (16)	0.0208 (13)	0.0239 (14)	−0.0046 (12)	0.0167 (12)	−0.0014 (11)
O4A	0.0182 (9)	0.0284 (9)	0.0210 (9)	0.0027 (8)	0.0067 (7)	−0.0026 (7)
C35A	0.0244 (14)	0.0282 (14)	0.0339 (15)	0.0068 (12)	0.0059 (11)	−0.0007 (12)
C36A	0.0213 (14)	0.0423 (17)	0.0407 (17)	0.0061 (13)	0.0062 (12)	−0.0097 (14)
C37A	0.0225 (14)	0.054 (2)	0.0453 (18)	0.0014 (14)	0.0158 (13)	−0.0006 (16)
C38A	0.0269 (14)	0.0444 (17)	0.0262 (14)	0.0024 (13)	0.0152 (12)	−0.0066 (12)
Mg2	0.0160 (4)	0.0149 (4)	0.0136 (4)	0.0004 (3)	0.0046 (3)	0.0020 (3)
O1C	0.0218 (8)	0.0174 (8)	0.0141 (8)	0.0033 (7)	0.0059 (7)	−0.0006 (6)
C1C	0.0171 (11)	0.0169 (11)	0.0170 (11)	0.0024 (9)	0.0081 (9)	0.0004 (9)
C2C	0.0163 (11)	0.0164 (11)	0.0162 (11)	0.0037 (9)	0.0066 (9)	0.0042 (9)
C3C	0.0208 (12)	0.0235 (12)	0.0155 (12)	0.0036 (10)	0.0038 (10)	0.0001 (10)
C4C	0.0244 (13)	0.0217 (12)	0.0172 (12)	0.0018 (10)	0.0079 (10)	−0.0022 (10)
C5C	0.0278 (13)	0.0185 (12)	0.0200 (12)	0.0093 (11)	0.0088 (10)	0.0008 (10)
C6C	0.0235 (13)	0.0204 (12)	0.0141 (12)	0.0068 (10)	0.0052 (10)	0.0016 (9)
C7C	0.0220 (12)	0.0171 (11)	0.0195 (12)	0.0062 (10)	0.0058 (10)	0.0035 (10)
C8C	0.0334 (15)	0.0217 (13)	0.0307 (15)	−0.0022 (11)	0.0109 (12)	0.0070 (11)
C9C	0.0212 (12)	0.0219 (12)	0.0291 (14)	0.0095 (10)	0.0087 (10)	0.0036 (11)
C10C	0.0378 (16)	0.0277 (14)	0.0232 (14)	0.0118 (12)	0.0005 (12)	0.0052 (11)
C11C	0.0330 (14)	0.0251 (13)	0.0171 (12)	0.0035 (11)	0.0070 (11)	−0.0025 (10)
C12C	0.0412 (16)	0.0239 (13)	0.0150 (12)	0.0166 (12)	0.0044 (11)	0.0008 (10)
C13C	0.079 (2)	0.0334 (16)	0.0237 (15)	0.0370 (17)	0.0035 (15)	0.0028 (12)
C14C	0.0288 (15)	0.0495 (18)	0.0204 (14)	0.0196 (14)	−0.0008 (11)	−0.0010 (12)
C15C	0.0528 (18)	0.0199 (13)	0.0189 (13)	0.0074 (13)	0.0109 (12)	0.0048 (10)
O2C	0.0201 (8)	0.0163 (8)	0.0142 (8)	−0.0024 (7)	0.0054 (6)	0.0022 (6)
C16C	0.0197 (11)	0.0140 (11)	0.0135 (11)	−0.0003 (9)	0.0080 (9)	−0.0012 (9)
C17C	0.0194 (12)	0.0174 (11)	0.0133 (11)	−0.0017 (9)	0.0060 (9)	−0.0015 (9)
C18C	0.0244 (13)	0.0203 (12)	0.0232 (13)	−0.0039 (10)	0.0108 (10)	0.0024 (10)
C19C	0.0321 (14)	0.0231 (13)	0.0206 (13)	0.0009 (11)	0.0092 (11)	0.0068 (10)
C20C	0.0285 (14)	0.0251 (13)	0.0165 (12)	0.0026 (11)	0.0054 (10)	0.0047 (10)
C21C	0.0218 (12)	0.0210 (12)	0.0119 (11)	−0.0014 (10)	0.0054 (9)	−0.0019 (9)
C22C	0.0151 (11)	0.0211 (12)	0.0194 (12)	−0.0024 (10)	0.0070 (9)	0.0000 (10)
C23C	0.0206 (14)	0.0304 (15)	0.0314 (16)	−0.0042 (12)	0.0118 (12)	0.0024 (13)
C24C	0.0221 (15)	0.0202 (15)	0.0472 (19)	0.0024 (12)	0.0130 (13)	0.0010 (13)
C25C	0.0186 (14)	0.0451 (19)	0.0170 (14)	−0.0049 (13)	0.0037 (11)	−0.0015 (13)
C23D	0.0206 (14)	0.0304 (15)	0.0314 (16)	−0.0042 (12)	0.0118 (12)	0.0024 (13)
C24D	0.0221 (15)	0.0202 (15)	0.0472 (19)	0.0024 (12)	0.0130 (13)	0.0010 (13)
C25D	0.0186 (14)	0.0451 (19)	0.0170 (14)	−0.0049 (13)	0.0037 (11)	−0.0015 (13)
C26C	0.0446 (17)	0.0333 (16)	0.0351 (16)	0.0011 (14)	0.0158 (13)	0.0197 (13)
C27C	0.0187 (12)	0.0242 (13)	0.0160 (12)	−0.0009 (10)	0.0038 (9)	−0.0010 (10)
C28C	0.0246 (14)	0.0518 (19)	0.0180 (13)	−0.0016 (13)	−0.0002 (11)	0.0039 (13)
C29C	0.0256 (14)	0.0309 (15)	0.0321 (15)	−0.0092 (12)	0.0053 (11)	−0.0103 (12)
C30C	0.0209 (13)	0.0372 (15)	0.0201 (13)	0.0038 (11)	0.0066 (10)	0.0046 (11)
O3C	0.0271 (9)	0.0149 (8)	0.0220 (9)	0.0026 (7)	0.0095 (7)	0.0035 (7)
C31C	0.0333 (14)	0.0165 (12)	0.0267 (14)	0.0040 (11)	0.0069 (11)	0.0058 (11)
C32C	0.0267 (14)	0.0154 (12)	0.0430 (17)	0.0006 (11)	0.0102 (12)	0.0039 (11)
C33C	0.0273 (14)	0.0226 (13)	0.0350 (16)	−0.0017 (11)	0.0077 (12)	−0.0075 (12)
C34C	0.0305 (14)	0.0205 (13)	0.0299 (14)	0.0028 (11)	0.0139 (12)	−0.0018 (11)
O4C	0.0183 (9)	0.0273 (10)	0.0224 (9)	−0.0031 (7)	0.0070 (7)	0.0015 (7)
C35C	0.0274 (15)	0.0454 (17)	0.0281 (15)	−0.0042 (13)	0.0162 (12)	0.0057 (13)
C36C	0.0245 (15)	0.062 (2)	0.051 (2)	−0.0040 (15)	0.0172 (14)	−0.0055 (17)
C37C	0.0223 (14)	0.0440 (18)	0.0425 (18)	−0.0097 (13)	0.0051 (12)	0.0081 (14)
C38C	0.0239 (13)	0.0276 (14)	0.0327 (15)	−0.0061 (12)	0.0039 (11)	−0.0024 (12)
Mg3	0.0174 (4)	0.0162 (5)	0.0138 (4)	0.0008 (3)	0.0048 (3)	−0.0022 (3)
O1E	0.0210 (8)	0.0173 (8)	0.0146 (8)	0.0032 (7)	0.0064 (6)	−0.0023 (6)
C1E	0.0203 (11)	0.0115 (10)	0.0125 (11)	−0.0001 (9)	0.0064 (9)	0.0015 (9)
C2E	0.0207 (12)	0.0146 (11)	0.0135 (11)	0.0014 (9)	0.0059 (9)	0.0013 (9)
C3E	0.0232 (12)	0.0175 (11)	0.0206 (12)	0.0051 (10)	0.0105 (10)	0.0000 (9)
C4E	0.0308 (13)	0.0200 (12)	0.0174 (12)	0.0016 (11)	0.0090 (10)	−0.0055 (10)
C5E	0.0267 (13)	0.0196 (12)	0.0145 (12)	−0.0019 (10)	0.0045 (10)	−0.0030 (9)
C6E	0.0202 (12)	0.0151 (11)	0.0142 (11)	0.0013 (9)	0.0044 (9)	0.0026 (9)
C7E	0.0162 (11)	0.0200 (11)	0.0191 (12)	0.0006 (10)	0.0083 (9)	0.0005 (10)
C8E	0.0380 (16)	0.0314 (15)	0.0385 (17)	−0.0094 (13)	0.0184 (13)	0.0030 (13)
C9E	0.0204 (13)	0.0389 (16)	0.0345 (16)	−0.0036 (12)	0.0071 (11)	−0.0153 (13)
C10E	0.0247 (14)	0.0313 (15)	0.0311 (15)	0.0036 (12)	0.0041 (11)	0.0021 (12)
C11E	0.0351 (15)	0.0284 (14)	0.0285 (14)	0.0009 (12)	0.0118 (12)	−0.0129 (12)
C12E	0.0187 (12)	0.0219 (12)	0.0150 (12)	0.0044 (10)	0.0004 (9)	−0.0007 (9)
C13E	0.0216 (13)	0.0385 (16)	0.0195 (13)	0.0024 (12)	−0.0009 (10)	−0.0020 (11)
C14E	0.0198 (12)	0.0375 (15)	0.0217 (13)	−0.0027 (12)	0.0065 (10)	−0.0059 (11)
C15E	0.0327 (15)	0.0254 (14)	0.0338 (15)	0.0098 (12)	0.0018 (12)	0.0063 (12)
O2E	0.0230 (9)	0.0190 (9)	0.0155 (8)	−0.0005 (7)	0.0049 (7)	0.0022 (7)
C16E	0.0151 (11)	0.0192 (12)	0.0139 (11)	−0.0007 (9)	0.0064 (9)	−0.0008 (9)
C17E	0.0173 (11)	0.0169 (11)	0.0167 (11)	−0.0027 (9)	0.0077 (9)	−0.0024 (9)
C18E	0.0195 (12)	0.0199 (12)	0.0147 (11)	−0.0019 (10)	0.0050 (9)	−0.0027 (9)
C19E	0.0212 (12)	0.0184 (12)	0.0156 (11)	−0.0003 (10)	0.0073 (9)	0.0018 (9)
C20E	0.0191 (12)	0.0166 (11)	0.0195 (12)	−0.0045 (9)	0.0084 (9)	−0.0024 (9)
C21E	0.0166 (11)	0.0218 (12)	0.0152 (11)	−0.0051 (10)	0.0068 (9)	−0.0030 (9)
C22E	0.0246 (13)	0.0170 (12)	0.0170 (12)	−0.0056 (10)	0.0066 (10)	−0.0027 (9)
C23E	0.0401 (16)	0.0205 (13)	0.0270 (14)	0.0022 (12)	0.0135 (12)	−0.0046 (11)
C24E	0.0289 (14)	0.0210 (12)	0.0275 (14)	−0.0098 (11)	0.0113 (11)	−0.0028 (11)
C25E	0.0431 (16)	0.0251 (14)	0.0218 (13)	−0.0150 (13)	0.0051 (12)	−0.0068 (11)
C26E	0.0355 (15)	0.0200 (13)	0.0182 (12)	−0.0023 (11)	0.0058 (11)	0.0022 (10)
C27E	0.0253 (13)	0.0251 (13)	0.0169 (12)	−0.0113 (11)	0.0050 (10)	−0.0034 (10)
C28E	0.0508 (18)	0.0303 (15)	0.0195 (14)	−0.0225 (14)	0.0063 (12)	−0.0038 (11)
C29E	0.0407 (15)	0.0201 (12)	0.0173 (12)	−0.0096 (12)	0.0115 (11)	−0.0064 (10)
C30E	0.0258 (14)	0.0515 (19)	0.0234 (14)	−0.0107 (14)	−0.0010 (11)	−0.0015 (13)
O3E	0.0194 (9)	0.0345 (11)	0.0272 (10)	0.0056 (8)	0.0083 (7)	−0.0022 (8)
C31E	0.0333 (16)	0.068 (2)	0.0414 (18)	0.0104 (16)	0.0241 (14)	0.0014 (17)
C32E	0.0252 (19)	0.058 (3)	0.079 (3)	−0.005 (2)	0.027 (2)	−0.010 (2)
C32F	0.0252 (19)	0.058 (3)	0.079 (3)	−0.005 (2)	0.027 (2)	−0.010 (2)
C33E	0.0245 (17)	0.078 (3)	0.067 (3)	0.0106 (17)	0.0119 (16)	0.002 (2)
C34E	0.0223 (14)	0.0372 (16)	0.0402 (17)	0.0106 (13)	0.0039 (12)	−0.0012 (14)
O4E	0.0290 (9)	0.0155 (8)	0.0197 (9)	−0.0007 (7)	0.0084 (7)	−0.0026 (7)
C35E	0.0379 (16)	0.0232 (13)	0.0259 (14)	−0.0052 (12)	0.0131 (12)	0.0005 (11)
C36E	0.0282 (14)	0.0267 (14)	0.0343 (16)	−0.0018 (12)	0.0045 (12)	0.0076 (12)
C37E	0.0328 (15)	0.0166 (12)	0.0387 (16)	0.0014 (11)	0.0123 (12)	−0.0016 (11)
C38E	0.0330 (14)	0.0198 (13)	0.0245 (13)	−0.0004 (11)	0.0066 (11)	−0.0063 (10)

Geometric parameters (Å, º) top

Mg1—O1A	1.8575 (17)	C22C—C25D	1.538 (4)
Mg1—O2A	1.8653 (16)	C22C—C23C	1.538 (3)
Mg1—O3A	2.0438 (18)	C22C—C24C	1.539 (3)
Mg1—O4A	2.0595 (18)	C23C—H23G	0.9800
O1A—C1A	1.331 (3)	C23C—H23H	0.9800
C1A—C2A	1.428 (3)	C23C—H23I	0.9800
C1A—C6A	1.440 (3)	C24C—H24G	0.9800
C2A—C3A	1.399 (3)	C24C—H24H	0.9800
C2A—C7A	1.541 (3)	C24C—H24I	0.9800
C3A—C4A	1.392 (3)	C25C—H25G	0.9800
C3A—H3A	0.9500	C25C—H25H	0.9800
C4A—C5A	1.393 (3)	C25C—H25I	0.9800
C4A—C11A	1.510 (3)	C23D—H23J	0.9800
C5A—C6A	1.396 (3)	C23D—H23K	0.9800
C5A—H5A	0.9500	C23D—H23L	0.9800
C6A—C12A	1.536 (3)	C24D—H24J	0.9800
C7A—C8A	1.540 (4)	C24D—H24K	0.9800
C7A—C9A	1.540 (4)	C24D—H24L	0.9800
C7A—C10A	1.542 (4)	C25D—H25J	0.9800
C8A—H8A	0.9800	C25D—H25K	0.9800
C8A—H8B	0.9800	C25D—H25L	0.9800
C8A—H8C	0.9800	C26C—H26G	0.9800
C9A—H9A	0.9800	C26C—H26H	0.9800
C9A—H9B	0.9800	C26C—H26I	0.9800
C9A—H9C	0.9800	C27C—C29C	1.536 (4)
C10A—H10A	0.9800	C27C—C30C	1.536 (3)
C10A—H10B	0.9800	C27C—C28C	1.545 (3)
C10A—H10C	0.9800	C28C—H28G	0.9800
C11A—H11A	0.9800	C28C—H28H	0.9800
C11A—H11B	0.9800	C28C—H28I	0.9800
C11A—H11C	0.9800	C29C—H29G	0.9800
C12A—C14A	1.540 (3)	C29C—H29H	0.9800
C12A—C15A	1.541 (3)	C29C—H29I	0.9800
C12A—C13A	1.546 (3)	C30C—H30G	0.9800
C13A—H13A	0.9800	C30C—H30H	0.9800
C13A—H13B	0.9800	C30C—H30I	0.9800
C13A—H13C	0.9800	O3C—C34C	1.461 (3)
C14A—H14A	0.9800	O3C—C31C	1.466 (3)
C14A—H14B	0.9800	C31C—C32C	1.528 (3)
C14A—H14C	0.9800	C31C—H31G	0.9900
C15A—H15A	0.9800	C31C—H31H	0.9900
C15A—H15B	0.9800	C32C—C33C	1.530 (4)
C15A—H15C	0.9800	C32C—H32G	0.9900
O2A—C16A	1.341 (3)	C32C—H32H	0.9900
C16A—C21A	1.427 (3)	C33C—C34C	1.512 (4)
C16A—C17A	1.440 (3)	C33C—H33G	0.9900
C17A—C18A	1.389 (3)	C33C—H33H	0.9900
C17A—C22A	1.540 (3)	C34C—H34G	0.9900
C18A—C19A	1.395 (3)	C34C—H34H	0.9900
C18A—H18A	0.9500	O4C—C35C	1.454 (3)
C19A—C20A	1.391 (3)	O4C—C38C	1.458 (3)
C19A—C26A	1.518 (3)	C35C—C36C	1.530 (4)
C20A—C21A	1.407 (3)	C35C—H35G	0.9900
C20A—H20A	0.9500	C35C—H35H	0.9900
C21A—C27A	1.548 (3)	C36C—C37C	1.522 (4)
C22A—C23A	1.534 (3)	C36C—H36G	0.9900
C22A—C25A	1.539 (3)	C36C—H36H	0.9900
C22A—C24A	1.546 (3)	C37C—C38C	1.528 (4)
C23A—H23A	0.9800	C37C—H37G	0.9900
C23A—H23B	0.9800	C37C—H37H	0.9900
C23A—H23C	0.9800	C38C—H38G	0.9900
C24A—H24A	0.9800	C38C—H38H	0.9900
C24A—H24B	0.9800	Mg3—O2E	1.8554 (17)
C24A—H24C	0.9800	Mg3—O1E	1.8660 (17)
C25A—H25A	0.9800	Mg3—O4E	2.0444 (18)
C25A—H25B	0.9800	Mg3—O3E	2.0653 (18)
C25A—H25C	0.9800	O1E—C1E	1.334 (3)
C26A—H26A	0.9800	C1E—C2E	1.429 (3)
C26A—H26B	0.9800	C1E—C6E	1.437 (3)
C26A—H26C	0.9800	C2E—C3E	1.406 (3)
C27A—C30A	1.531 (3)	C2E—C7E	1.550 (3)
C27A—C28A	1.533 (3)	C3E—C4E	1.389 (3)
C27A—C29B	1.537 (4)	C3E—H3M	0.9500
C27A—C28B	1.537 (4)	C4E—C5E	1.395 (3)
C27A—C29A	1.539 (3)	C4E—C11E	1.516 (3)
C27A—C30B	1.539 (4)	C5E—C6E	1.393 (3)
C28A—H28A	0.9800	C5E—H5M	0.9500
C28A—H28B	0.9800	C6E—C12E	1.543 (3)
C28A—H28C	0.9800	C7E—C9E	1.532 (3)
C29A—H29A	0.9800	C7E—C10E	1.537 (3)
C29A—H29B	0.9800	C7E—C8E	1.537 (3)
C29A—H29C	0.9800	C8E—H8M	0.9800
C30A—H30A	0.9800	C8E—H8N	0.9800
C30A—H30B	0.9800	C8E—H8O	0.9800
C30A—H30C	0.9800	C9E—H9M	0.9800
C28B—H28D	0.9800	C9E—H9N	0.9800
C28B—H28E	0.9800	C9E—H9O	0.9800
C28B—H28F	0.9800	C10E—H10M	0.9800
C29B—H29D	0.9800	C10E—H10N	0.9800
C29B—H29E	0.9800	C10E—H10O	0.9800
C29B—H29F	0.9800	C11E—H11M	0.9800
C30B—H30D	0.9800	C11E—H11N	0.9800
C30B—H30E	0.9800	C11E—H11O	0.9800
C30B—H30F	0.9800	C12E—C14E	1.533 (3)
O3A—C34A	1.462 (3)	C12E—C15E	1.539 (3)
O3A—C31A	1.464 (3)	C12E—C13E	1.544 (3)
C31A—C32A	1.527 (3)	C13E—H13M	0.9800
C31A—H31A	0.9900	C13E—H13N	0.9800
C31A—H31B	0.9900	C13E—H13O	0.9800
C32A—C33A	1.531 (4)	C14E—H14M	0.9800
C32A—H32A	0.9900	C14E—H14N	0.9800
C32A—H32B	0.9900	C14E—H14O	0.9800
C33A—C34A	1.512 (4)	C15E—H15M	0.9800
C33A—H33A	0.9900	C15E—H15N	0.9800
C33A—H33B	0.9900	C15E—H15O	0.9800
C34A—H34A	0.9900	O2E—C16E	1.334 (3)
C34A—H34B	0.9900	C16E—C21E	1.433 (3)
O4A—C38A	1.454 (3)	C16E—C17E	1.434 (3)
O4A—C35A	1.457 (3)	C17E—C18E	1.395 (3)
C35A—C36A	1.528 (4)	C17E—C22E	1.541 (3)
C35A—H35A	0.9900	C18E—C19E	1.392 (3)
C35A—H35B	0.9900	C18E—H18M	0.9500
C36A—C37A	1.529 (4)	C19E—C20E	1.388 (3)
C36A—H36A	0.9900	C19E—C26E	1.508 (3)
C36A—H36B	0.9900	C20E—C21E	1.398 (3)
C37A—C38A	1.527 (4)	C20E—H20M	0.9500
C37A—H37A	0.9900	C21E—C27E	1.542 (3)
C37A—H37B	0.9900	C22E—C23E	1.537 (4)
C38A—H38A	0.9900	C22E—C24E	1.541 (3)
C38A—H38B	0.9900	C22E—C25E	1.541 (3)
Mg2—O1C	1.8557 (17)	C23E—H23M	0.9800
Mg2—O2C	1.8639 (17)	C23E—H23N	0.9800
Mg2—O3C	2.0502 (18)	C23E—H23O	0.9800
Mg2—O4C	2.0699 (18)	C24E—H24M	0.9800
O1C—C1C	1.333 (3)	C24E—H24N	0.9800
C1C—C6C	1.430 (3)	C24E—H24O	0.9800
C1C—C2C	1.435 (3)	C25E—H25M	0.9800
C2C—C3C	1.394 (3)	C25E—H25N	0.9800
C2C—C7C	1.546 (3)	C25E—H25O	0.9800
C3C—C4C	1.389 (3)	C26E—H26M	0.9800
C3C—H3G	0.9500	C26E—H26N	0.9800
C4C—C5C	1.388 (3)	C26E—H26O	0.9800
C4C—C11C	1.516 (3)	C27E—C29E	1.535 (3)
C5C—C6C	1.403 (3)	C27E—C28E	1.538 (3)
C5C—H5G	0.9500	C27E—C30E	1.543 (4)
C6C—C12C	1.543 (3)	C28E—H28M	0.9800
C7C—C10C	1.538 (3)	C28E—H28N	0.9800
C7C—C8C	1.541 (3)	C28E—H28O	0.9800
C7C—C9C	1.543 (3)	C29E—H29M	0.9800
C8C—H8G	0.9800	C29E—H29N	0.9800
C8C—H8H	0.9800	C29E—H29O	0.9800
C8C—H8I	0.9800	C30E—H30M	0.9800
C9C—H9H	0.9800	C30E—H30N	0.9800
C9C—H9I	0.9800	C30E—H30O	0.9800
C9C—H9J	0.9800	O3E—C31E	1.449 (3)
C10C—H10G	0.9800	O3E—C34E	1.458 (3)
C10C—H10H	0.9800	C31E—C32E	1.504 (4)
C10C—H10I	0.9800	C31E—C32F	1.509 (4)
C11C—H11G	0.9800	C31E—H31M	0.9900
C11C—H11H	0.9800	C31E—H31N	0.9900
C11C—H11I	0.9800	C31E—H31P	0.9900
C12C—C15C	1.541 (4)	C31E—H31Q	0.9900
C12C—C13C	1.541 (4)	C32E—C33E	1.517 (4)
C12C—C14C	1.544 (4)	C32E—H32M	0.9900
C13C—H13G	0.9800	C32E—H32N	0.9900
C13C—H13H	0.9800	C32F—C33E	1.513 (5)
C13C—H13I	0.9800	C32F—H32P	0.9900
C14C—H14G	0.9800	C32F—H32Q	0.9900
C14C—H14H	0.9800	C33E—C34E	1.512 (4)
C14C—H14I	0.9800	C33E—H33M	0.9900
C15C—H15G	0.9800	C33E—H33N	0.9900
C15C—H15H	0.9800	C33E—H33P	0.9900
C15C—H15I	0.9800	C33E—H33Q	0.9900
O2C—C16C	1.341 (3)	C34E—H34M	0.9900
C16C—C17C	1.432 (3)	C34E—H34N	0.9900
C16C—C21C	1.433 (3)	O4E—C35E	1.461 (3)
C17C—C18C	1.401 (3)	O4E—C38E	1.463 (3)
C17C—C22C	1.545 (3)	C35E—C36E	1.512 (4)
C18C—C19C	1.388 (3)	C35E—H35M	0.9900
C18C—H18G	0.9500	C35E—H35N	0.9900
C19C—C20C	1.393 (4)	C36E—C37E	1.526 (4)
C19C—C26C	1.518 (3)	C36E—H36M	0.9900
C20C—C21C	1.399 (3)	C36E—H36N	0.9900
C20C—H20G	0.9500	C37E—C38E	1.524 (4)
C21C—C27C	1.543 (3)	C37E—H37M	0.9900
C22C—C25C	1.534 (2)	C37E—H37N	0.9900
C22C—C23D	1.537 (4)	C38E—H38M	0.9900
C22C—C24D	1.537 (4)	C38E—H38N	0.9900

O1A—Mg1—O2A	125.31 (8)	H23G—C23C—H23H	109.5
O1A—Mg1—O3A	124.33 (8)	C22C—C23C—H23I	109.5
O2A—Mg1—O3A	98.36 (7)	H23G—C23C—H23I	109.5
O1A—Mg1—O4A	98.34 (7)	H23H—C23C—H23I	109.5
O2A—Mg1—O4A	116.34 (8)	C22C—C24C—H24G	109.5
O3A—Mg1—O4A	89.26 (7)	C22C—C24C—H24H	109.5
C1A—O1A—Mg1	174.09 (15)	H24G—C24C—H24H	109.5
O1A—C1A—C2A	121.33 (19)	C22C—C24C—H24I	109.5
O1A—C1A—C6A	119.9 (2)	H24G—C24C—H24I	109.5
C2A—C1A—C6A	118.8 (2)	H24H—C24C—H24I	109.5
C3A—C2A—C1A	118.9 (2)	C22C—C25C—H25G	109.5
C3A—C2A—C7A	119.0 (2)	C22C—C25C—H25H	109.5
C1A—C2A—C7A	122.1 (2)	H25G—C25C—H25H	109.5
C4A—C3A—C2A	123.2 (2)	C22C—C25C—H25I	109.5
C4A—C3A—H3A	118.4	H25G—C25C—H25I	109.5
C2A—C3A—H3A	118.4	H25H—C25C—H25I	109.5
C3A—C4A—C5A	117.2 (2)	C22C—C23D—H23J	109.5
C3A—C4A—C11A	120.8 (2)	C22C—C23D—H23K	109.5
C5A—C4A—C11A	122.1 (2)	H23J—C23D—H23K	109.5
C4A—C5A—C6A	123.3 (2)	C22C—C23D—H23L	109.5
C4A—C5A—H5A	118.3	H23J—C23D—H23L	109.5
C6A—C5A—H5A	118.3	H23K—C23D—H23L	109.5
C5A—C6A—C1A	118.6 (2)	C22C—C24D—H24J	109.5
C5A—C6A—C12A	119.7 (2)	C22C—C24D—H24K	109.5
C1A—C6A—C12A	121.7 (2)	H24J—C24D—H24K	109.5
C8A—C7A—C9A	107.4 (2)	C22C—C24D—H24L	109.5
C8A—C7A—C2A	109.7 (2)	H24J—C24D—H24L	109.5
C9A—C7A—C2A	111.9 (2)	H24K—C24D—H24L	109.5
C8A—C7A—C10A	110.9 (2)	C22C—C25D—H25J	109.5
C9A—C7A—C10A	106.0 (2)	C22C—C25D—H25K	109.5
C2A—C7A—C10A	110.9 (2)	H25J—C25D—H25K	109.5
C7A—C8A—H8A	109.5	C22C—C25D—H25L	109.5
C7A—C8A—H8B	109.5	H25J—C25D—H25L	109.5
H8A—C8A—H8B	109.5	H25K—C25D—H25L	109.5
C7A—C8A—H8C	109.5	C19C—C26C—H26G	109.5
H8A—C8A—H8C	109.5	C19C—C26C—H26H	109.5
H8B—C8A—H8C	109.5	H26G—C26C—H26H	109.5
C7A—C9A—H9A	109.5	C19C—C26C—H26I	109.5
C7A—C9A—H9B	109.5	H26G—C26C—H26I	109.5
H9A—C9A—H9B	109.5	H26H—C26C—H26I	109.5
C7A—C9A—H9C	109.5	C29C—C27C—C30C	112.4 (2)
H9A—C9A—H9C	109.5	C29C—C27C—C21C	108.4 (2)
H9B—C9A—H9C	109.5	C30C—C27C—C21C	111.15 (19)
C7A—C10A—H10A	109.5	C29C—C27C—C28C	106.7 (2)
C7A—C10A—H10B	109.5	C30C—C27C—C28C	105.6 (2)
H10A—C10A—H10B	109.5	C21C—C27C—C28C	112.5 (2)
C7A—C10A—H10C	109.5	C27C—C28C—H28G	109.5
H10A—C10A—H10C	109.5	C27C—C28C—H28H	109.5
H10B—C10A—H10C	109.5	H28G—C28C—H28H	109.5
C4A—C11A—H11A	109.5	C27C—C28C—H28I	109.5
C4A—C11A—H11B	109.5	H28G—C28C—H28I	109.5
H11A—C11A—H11B	109.5	H28H—C28C—H28I	109.5
C4A—C11A—H11C	109.5	C27C—C29C—H29G	109.5
H11A—C11A—H11C	109.5	C27C—C29C—H29H	109.5
H11B—C11A—H11C	109.5	H29G—C29C—H29H	109.5
C6A—C12A—C14A	110.80 (19)	C27C—C29C—H29I	109.5
C6A—C12A—C15A	110.23 (19)	H29G—C29C—H29I	109.5
C14A—C12A—C15A	110.6 (2)	H29H—C29C—H29I	109.5
C6A—C12A—C13A	112.5 (2)	C27C—C30C—H30G	109.5
C14A—C12A—C13A	105.9 (2)	C27C—C30C—H30H	109.5
C15A—C12A—C13A	106.6 (2)	H30G—C30C—H30H	109.5
C12A—C13A—H13A	109.5	C27C—C30C—H30I	109.5
C12A—C13A—H13B	109.5	H30G—C30C—H30I	109.5
H13A—C13A—H13B	109.5	H30H—C30C—H30I	109.5
C12A—C13A—H13C	109.5	C34C—O3C—C31C	108.36 (18)
H13A—C13A—H13C	109.5	C34C—O3C—Mg2	124.33 (14)
H13B—C13A—H13C	109.5	C31C—O3C—Mg2	125.52 (14)
C12A—C14A—H14A	109.5	O3C—C31C—C32C	106.21 (19)
C12A—C14A—H14B	109.5	O3C—C31C—H31G	110.5
H14A—C14A—H14B	109.5	C32C—C31C—H31G	110.5
C12A—C14A—H14C	109.5	O3C—C31C—H31H	110.5
H14A—C14A—H14C	109.5	C32C—C31C—H31H	110.5
H14B—C14A—H14C	109.5	H31G—C31C—H31H	108.7
C12A—C15A—H15A	109.5	C31C—C32C—C33C	103.2 (2)
C12A—C15A—H15B	109.5	C31C—C32C—H32G	111.1
H15A—C15A—H15B	109.5	C33C—C32C—H32G	111.1
C12A—C15A—H15C	109.5	C31C—C32C—H32H	111.1
H15A—C15A—H15C	109.5	C33C—C32C—H32H	111.1
H15B—C15A—H15C	109.5	H32G—C32C—H32H	109.1
C16A—O2A—Mg1	153.76 (14)	C34C—C33C—C32C	101.6 (2)
O2A—C16A—C21A	121.66 (19)	C34C—C33C—H33G	111.4
O2A—C16A—C17A	119.43 (19)	C32C—C33C—H33G	111.4
C21A—C16A—C17A	118.91 (19)	C34C—C33C—H33H	111.4
C18A—C17A—C16A	119.0 (2)	C32C—C33C—H33H	111.4
C18A—C17A—C22A	119.8 (2)	H33G—C33C—H33H	109.3
C16A—C17A—C22A	121.14 (19)	O3C—C34C—C33C	104.2 (2)
C17A—C18A—C19A	123.0 (2)	O3C—C34C—H34G	110.9
C17A—C18A—H18A	118.5	C33C—C34C—H34G	110.9
C19A—C18A—H18A	118.5	O3C—C34C—H34H	110.9
C20A—C19A—C18A	117.4 (2)	C33C—C34C—H34H	110.9
C20A—C19A—C26A	121.6 (2)	H34G—C34C—H34H	108.9
C18A—C19A—C26A	121.0 (2)	C35C—O4C—C38C	105.29 (19)
C19A—C20A—C21A	123.2 (2)	C35C—O4C—Mg2	126.95 (15)
C19A—C20A—H20A	118.4	C38C—O4C—Mg2	127.77 (15)
C21A—C20A—H20A	118.4	O4C—C35C—C36C	102.8 (2)
C20A—C21A—C16A	118.4 (2)	O4C—C35C—H35G	111.2
C20A—C21A—C27A	115.9 (2)	C36C—C35C—H35G	111.2
C16A—C21A—C27A	125.61 (19)	O4C—C35C—H35H	111.2
C23A—C22A—C25A	111.4 (2)	C36C—C35C—H35H	111.2
C23A—C22A—C17A	111.57 (19)	H35G—C35C—H35H	109.1
C25A—C22A—C17A	108.7 (2)	C37C—C36C—C35C	103.5 (2)
C23A—C22A—C24A	106.0 (2)	C37C—C36C—H36G	111.1
C25A—C22A—C24A	106.6 (2)	C35C—C36C—H36G	111.1
C17A—C22A—C24A	112.48 (19)	C37C—C36C—H36H	111.1
C22A—C23A—H23A	109.5	C35C—C36C—H36H	111.1
C22A—C23A—H23B	109.5	H36G—C36C—H36H	109.0
H23A—C23A—H23B	109.5	C36C—C37C—C38C	104.9 (2)
C22A—C23A—H23C	109.5	C36C—C37C—H37G	110.8
H23A—C23A—H23C	109.5	C38C—C37C—H37G	110.8
H23B—C23A—H23C	109.5	C36C—C37C—H37H	110.8
C22A—C24A—H24A	109.5	C38C—C37C—H37H	110.8
C22A—C24A—H24B	109.5	H37G—C37C—H37H	108.8
H24A—C24A—H24B	109.5	O4C—C38C—C37C	106.0 (2)
C22A—C24A—H24C	109.5	O4C—C38C—H38G	110.5
H24A—C24A—H24C	109.5	C37C—C38C—H38G	110.5
H24B—C24A—H24C	109.5	O4C—C38C—H38H	110.5
C22A—C25A—H25A	109.5	C37C—C38C—H38H	110.5
C22A—C25A—H25B	109.5	H38G—C38C—H38H	108.7
H25A—C25A—H25B	109.5	O2E—Mg3—O1E	125.01 (8)
C22A—C25A—H25C	109.5	O2E—Mg3—O4E	124.69 (8)
H25A—C25A—H25C	109.5	O1E—Mg3—O4E	98.32 (8)
H25B—C25A—H25C	109.5	O2E—Mg3—O3E	98.22 (8)
C19A—C26A—H26A	109.5	O1E—Mg3—O3E	116.48 (8)
C19A—C26A—H26B	109.5	O4E—Mg3—O3E	89.38 (8)
H26A—C26A—H26B	109.5	C1E—O1E—Mg3	154.25 (15)
C19A—C26A—H26C	109.5	O1E—C1E—C2E	122.12 (19)
H26A—C26A—H26C	109.5	O1E—C1E—C6E	119.3 (2)
H26B—C26A—H26C	109.5	C2E—C1E—C6E	118.5 (2)
C30A—C27A—C28A	109.0 (2)	C3E—C2E—C1E	118.5 (2)
C29B—C27A—C28B	103.7 (5)	C3E—C2E—C7E	114.8 (2)
C30A—C27A—C29A	108.9 (2)	C1E—C2E—C7E	126.58 (19)
C28A—C27A—C29A	105.6 (2)	C4E—C3E—C2E	123.3 (2)
C29B—C27A—C30B	102.7 (6)	C4E—C3E—H3M	118.3
C28B—C27A—C30B	107.4 (6)	C2E—C3E—H3M	118.3
C30A—C27A—C21A	106.9 (2)	C3E—C4E—C5E	117.5 (2)
C28A—C27A—C21A	116.9 (2)	C3E—C4E—C11E	121.7 (2)
C29B—C27A—C21A	117.8 (4)	C5E—C4E—C11E	120.8 (2)
C28B—C27A—C21A	113.9 (4)	C6E—C5E—C4E	122.6 (2)
C29A—C27A—C21A	109.4 (2)	C6E—C5E—H5M	118.7
C30B—C27A—C21A	110.3 (5)	C4E—C5E—H5M	118.7
C27A—C28A—H28A	109.5	C5E—C6E—C1E	119.5 (2)
C27A—C28A—H28B	109.5	C5E—C6E—C12E	119.6 (2)
H28A—C28A—H28B	109.5	C1E—C6E—C12E	120.92 (19)
C27A—C28A—H28C	109.5	C9E—C7E—C10E	105.6 (2)
H28A—C28A—H28C	109.5	C9E—C7E—C8E	107.6 (2)
H28B—C28A—H28C	109.5	C10E—C7E—C8E	108.0 (2)
C27A—C29A—H29A	109.5	C9E—C7E—C2E	116.79 (19)
C27A—C29A—H29B	109.5	C10E—C7E—C2E	110.7 (2)
H29A—C29A—H29B	109.5	C8E—C7E—C2E	107.84 (19)
C27A—C29A—H29C	109.5	C7E—C8E—H8M	109.5
H29A—C29A—H29C	109.5	C7E—C8E—H8N	109.5
H29B—C29A—H29C	109.5	H8M—C8E—H8N	109.5
C27A—C30A—H30A	109.5	C7E—C8E—H8O	109.5
C27A—C30A—H30B	109.5	H8M—C8E—H8O	109.5
H30A—C30A—H30B	109.5	H8N—C8E—H8O	109.5
C27A—C30A—H30C	109.5	C7E—C9E—H9M	109.5
H30A—C30A—H30C	109.5	C7E—C9E—H9N	109.5
H30B—C30A—H30C	109.5	H9M—C9E—H9N	109.5
C27A—C28B—H28D	109.5	C7E—C9E—H9O	109.5
C27A—C28B—H28E	109.5	H9M—C9E—H9O	109.5
H28D—C28B—H28E	109.5	H9N—C9E—H9O	109.5
C27A—C28B—H28F	109.5	C7E—C10E—H10M	109.5
H28D—C28B—H28F	109.5	C7E—C10E—H10N	109.5
H28E—C28B—H28F	109.5	H10M—C10E—H10N	109.5
C27A—C29B—H29D	109.5	C7E—C10E—H10O	109.5
C27A—C29B—H29E	109.5	H10M—C10E—H10O	109.5
H29D—C29B—H29E	109.5	H10N—C10E—H10O	109.5
C27A—C29B—H29F	109.5	C4E—C11E—H11M	109.5
H29D—C29B—H29F	109.5	C4E—C11E—H11N	109.5
H29E—C29B—H29F	109.5	H11M—C11E—H11N	109.5
C27A—C30B—H30D	109.5	C4E—C11E—H11O	109.5
C27A—C30B—H30E	109.5	H11M—C11E—H11O	109.5
H30D—C30B—H30E	109.5	H11N—C11E—H11O	109.5
C27A—C30B—H30F	109.5	C14E—C12E—C15E	111.1 (2)
H30D—C30B—H30F	109.5	C14E—C12E—C6E	111.43 (19)
H30E—C30B—H30F	109.5	C15E—C12E—C6E	109.0 (2)
C34A—O3A—C31A	108.27 (17)	C14E—C12E—C13E	106.3 (2)
C34A—O3A—Mg1	123.21 (14)	C15E—C12E—C13E	106.3 (2)
C31A—O3A—Mg1	127.25 (14)	C6E—C12E—C13E	112.55 (19)
O3A—C31A—C32A	106.42 (19)	C12E—C13E—H13M	109.5
O3A—C31A—H31A	110.4	C12E—C13E—H13N	109.5
C32A—C31A—H31A	110.4	H13M—C13E—H13N	109.5
O3A—C31A—H31B	110.4	C12E—C13E—H13O	109.5
C32A—C31A—H31B	110.4	H13M—C13E—H13O	109.5
H31A—C31A—H31B	108.6	H13N—C13E—H13O	109.5
C31A—C32A—C33A	103.5 (2)	C12E—C14E—H14M	109.5
C31A—C32A—H32A	111.1	C12E—C14E—H14N	109.5
C33A—C32A—H32A	111.1	H14M—C14E—H14N	109.5
C31A—C32A—H32B	111.1	C12E—C14E—H14O	109.5
C33A—C32A—H32B	111.1	H14M—C14E—H14O	109.5
H32A—C32A—H32B	109.0	H14N—C14E—H14O	109.5
C34A—C33A—C32A	101.8 (2)	C12E—C15E—H15M	109.5
C34A—C33A—H33A	111.4	C12E—C15E—H15N	109.5
C32A—C33A—H33A	111.4	H15M—C15E—H15N	109.5
C34A—C33A—H33B	111.4	C12E—C15E—H15O	109.5
C32A—C33A—H33B	111.4	H15M—C15E—H15O	109.5
H33A—C33A—H33B	109.3	H15N—C15E—H15O	109.5
O3A—C34A—C33A	104.1 (2)	C16E—O2E—Mg3	174.41 (15)
O3A—C34A—H34A	110.9	O2E—C16E—C21E	121.0 (2)
C33A—C34A—H34A	110.9	O2E—C16E—C17E	120.2 (2)
O3A—C34A—H34B	110.9	C21E—C16E—C17E	118.7 (2)
C33A—C34A—H34B	110.9	C18E—C17E—C16E	118.9 (2)
H34A—C34A—H34B	109.0	C18E—C17E—C22E	119.5 (2)
C38A—O4A—C35A	105.51 (19)	C16E—C17E—C22E	121.5 (2)
C38A—O4A—Mg1	127.50 (15)	C19E—C18E—C17E	122.9 (2)
C35A—O4A—Mg1	126.88 (15)	C19E—C18E—H18M	118.5
O4A—C35A—C36A	106.5 (2)	C17E—C18E—H18M	118.5
O4A—C35A—H35A	110.4	C20E—C19E—C18E	117.5 (2)
C36A—C35A—H35A	110.4	C20E—C19E—C26E	120.9 (2)
O4A—C35A—H35B	110.4	C18E—C19E—C26E	121.5 (2)
C36A—C35A—H35B	110.4	C19E—C20E—C21E	123.2 (2)
H35A—C35A—H35B	108.6	C19E—C20E—H20M	118.4
C35A—C36A—C37A	104.8 (2)	C21E—C20E—H20M	118.4
C35A—C36A—H36A	110.8	C20E—C21E—C16E	118.6 (2)
C37A—C36A—H36A	110.8	C20E—C21E—C27E	119.1 (2)
C35A—C36A—H36B	110.8	C16E—C21E—C27E	122.3 (2)
C37A—C36A—H36B	110.8	C23E—C22E—C24E	110.9 (2)
H36A—C36A—H36B	108.9	C23E—C22E—C25E	106.2 (2)
C38A—C37A—C36A	102.9 (2)	C24E—C22E—C25E	106.5 (2)
C38A—C37A—H37A	111.2	C23E—C22E—C17E	110.24 (19)
C36A—C37A—H37A	111.2	C24E—C22E—C17E	110.36 (19)
C38A—C37A—H37B	111.2	C25E—C22E—C17E	112.6 (2)
C36A—C37A—H37B	111.2	C22E—C23E—H23M	109.5
H37A—C37A—H37B	109.1	C22E—C23E—H23N	109.5
O4A—C38A—C37A	103.1 (2)	H23M—C23E—H23N	109.5
O4A—C38A—H38A	111.2	C22E—C23E—H23O	109.5
C37A—C38A—H38A	111.2	H23M—C23E—H23O	109.5
O4A—C38A—H38B	111.2	H23N—C23E—H23O	109.5
C37A—C38A—H38B	111.2	C22E—C24E—H24M	109.5
H38A—C38A—H38B	109.1	C22E—C24E—H24N	109.5
O1C—Mg2—O2C	122.30 (8)	H24M—C24E—H24N	109.5
O1C—Mg2—O3C	125.24 (8)	C22E—C24E—H24O	109.5
O2C—Mg2—O3C	97.82 (7)	H24M—C24E—H24O	109.5
O1C—Mg2—O4C	97.82 (7)	H24N—C24E—H24O	109.5
O2C—Mg2—O4C	121.22 (8)	C22E—C25E—H25M	109.5
O3C—Mg2—O4C	89.59 (7)	C22E—C25E—H25N	109.5
C1C—O1C—Mg2	174.05 (15)	H25M—C25E—H25N	109.5
O1C—C1C—C6C	121.0 (2)	C22E—C25E—H25O	109.5
O1C—C1C—C2C	120.4 (2)	H25M—C25E—H25O	109.5
C6C—C1C—C2C	118.6 (2)	H25N—C25E—H25O	109.5
C3C—C2C—C1C	119.1 (2)	C19E—C26E—H26M	109.5
C3C—C2C—C7C	119.42 (19)	C19E—C26E—H26N	109.5
C1C—C2C—C7C	121.5 (2)	H26M—C26E—H26N	109.5
C4C—C3C—C2C	123.0 (2)	C19E—C26E—H26O	109.5
C4C—C3C—H3G	118.5	H26M—C26E—H26O	109.5
C2C—C3C—H3G	118.5	H26N—C26E—H26O	109.5
C5C—C4C—C3C	117.6 (2)	C29E—C27E—C28E	106.5 (2)
C5C—C4C—C11C	120.7 (2)	C29E—C27E—C21E	110.46 (19)
C3C—C4C—C11C	121.8 (2)	C28E—C27E—C21E	111.9 (2)
C4C—C5C—C6C	123.1 (2)	C29E—C27E—C30E	110.6 (2)
C4C—C5C—H5G	118.5	C28E—C27E—C30E	107.4 (2)
C6C—C5C—H5G	118.5	C21E—C27E—C30E	110.0 (2)
C5C—C6C—C1C	118.7 (2)	C27E—C28E—H28M	109.5
C5C—C6C—C12C	118.9 (2)	C27E—C28E—H28N	109.5
C1C—C6C—C12C	122.4 (2)	H28M—C28E—H28N	109.5
C10C—C7C—C8C	106.6 (2)	C27E—C28E—H28O	109.5
C10C—C7C—C9C	106.6 (2)	H28M—C28E—H28O	109.5
C8C—C7C—C9C	110.8 (2)	H28N—C28E—H28O	109.5
C10C—C7C—C2C	112.5 (2)	C27E—C29E—H29M	109.5
C8C—C7C—C2C	110.21 (19)	C27E—C29E—H29N	109.5
C9C—C7C—C2C	110.16 (19)	H29M—C29E—H29N	109.5
C7C—C8C—H8G	109.5	C27E—C29E—H29O	109.5
C7C—C8C—H8H	109.5	H29M—C29E—H29O	109.5
H8G—C8C—H8H	109.5	H29N—C29E—H29O	109.5
C7C—C8C—H8I	109.5	C27E—C30E—H30M	109.5
H8G—C8C—H8I	109.5	C27E—C30E—H30N	109.5
H8H—C8C—H8I	109.5	H30M—C30E—H30N	109.5
C7C—C9C—H9H	109.5	C27E—C30E—H30O	109.5
C7C—C9C—H9I	109.5	H30M—C30E—H30O	109.5
H9H—C9C—H9I	109.5	H30N—C30E—H30O	109.5
C7C—C9C—H9J	109.5	C31E—O3E—C34E	106.3 (2)
H9H—C9C—H9J	109.5	C31E—O3E—Mg3	127.93 (17)
H9I—C9C—H9J	109.5	C34E—O3E—Mg3	125.73 (16)
C7C—C10C—H10G	109.5	O3E—C31E—C32E	103.0 (2)
C7C—C10C—H10H	109.5	O3E—C31E—C32F	107.3 (4)
H10G—C10C—H10H	109.5	O3E—C31E—H31M	111.2
C7C—C10C—H10I	109.5	C32E—C31E—H31M	111.2
H10G—C10C—H10I	109.5	O3E—C31E—H31N	111.2
H10H—C10C—H10I	109.5	C32E—C31E—H31N	111.2
C4C—C11C—H11G	109.5	H31M—C31E—H31N	109.1
C4C—C11C—H11H	109.5	O3E—C31E—H31P	110.3
H11G—C11C—H11H	109.5	C32F—C31E—H31P	110.3
C4C—C11C—H11I	109.5	O3E—C31E—H31Q	110.3
H11G—C11C—H11I	109.5	C32F—C31E—H31Q	110.3
H11H—C11C—H11I	109.5	H31P—C31E—H31Q	108.5
C15C—C12C—C13C	105.8 (2)	C31E—C32E—C33E	103.5 (3)
C15C—C12C—C6C	111.2 (2)	C31E—C32E—H32M	111.1
C13C—C12C—C6C	112.1 (2)	C33E—C32E—H32M	111.1
C15C—C12C—C14C	110.5 (2)	C31E—C32E—H32N	111.1
C13C—C12C—C14C	107.6 (2)	C33E—C32E—H32N	111.1
C6C—C12C—C14C	109.5 (2)	H32M—C32E—H32N	109.0
C12C—C13C—H13G	109.5	C31E—C32F—C33E	103.4 (4)
C12C—C13C—H13H	109.5	C31E—C32F—H32P	111.1
H13G—C13C—H13H	109.5	C33E—C32F—H32P	111.1
C12C—C13C—H13I	109.5	C31E—C32F—H32Q	111.1
H13G—C13C—H13I	109.5	C33E—C32F—H32Q	111.1
H13H—C13C—H13I	109.5	H32P—C32F—H32Q	109.0
C12C—C14C—H14G	109.5	C34E—C33E—C32F	99.4 (6)
C12C—C14C—H14H	109.5	C34E—C33E—C32E	105.1 (2)
H14G—C14C—H14H	109.5	C34E—C33E—H33M	110.7
C12C—C14C—H14I	109.5	C32E—C33E—H33M	110.7
H14G—C14C—H14I	109.5	C34E—C33E—H33N	110.7
H14H—C14C—H14I	109.5	C32E—C33E—H33N	110.7
C12C—C15C—H15G	109.5	H33M—C33E—H33N	108.8
C12C—C15C—H15H	109.5	C34E—C33E—H33P	111.9
H15G—C15C—H15H	109.5	C32F—C33E—H33P	111.9
C12C—C15C—H15I	109.5	C34E—C33E—H33Q	111.9
H15G—C15C—H15I	109.5	C32F—C33E—H33Q	111.9
H15H—C15C—H15I	109.5	H33P—C33E—H33Q	109.6
C16C—O2C—Mg2	156.68 (15)	O3E—C34E—C33E	106.0 (2)
O2C—C16C—C17C	121.1 (2)	O3E—C34E—H34M	110.5
O2C—C16C—C21C	119.9 (2)	C33E—C34E—H34M	110.5
C17C—C16C—C21C	118.9 (2)	O3E—C34E—H34N	110.5
C18C—C17C—C16C	118.6 (2)	C33E—C34E—H34N	110.5
C18C—C17C—C22C	118.6 (2)	H34M—C34E—H34N	108.7
C16C—C17C—C22C	122.76 (19)	C35E—O4E—C38E	108.55 (18)
C19C—C18C—C17C	123.1 (2)	C35E—O4E—Mg3	122.98 (14)
C19C—C18C—H18G	118.5	C38E—O4E—Mg3	127.63 (14)
C17C—C18C—H18G	118.5	O4E—C35E—C36E	103.9 (2)
C18C—C19C—C20C	117.7 (2)	O4E—C35E—H35M	111.0
C18C—C19C—C26C	121.6 (2)	C36E—C35E—H35M	111.0
C20C—C19C—C26C	120.7 (2)	O4E—C35E—H35N	111.0
C19C—C20C—C21C	122.8 (2)	C36E—C35E—H35N	111.0
C19C—C20C—H20G	118.6	H35M—C35E—H35N	109.0
C21C—C20C—H20G	118.6	C35E—C36E—C37E	101.8 (2)
C20C—C21C—C16C	118.8 (2)	C35E—C36E—H36M	111.4
C20C—C21C—C27C	119.7 (2)	C37E—C36E—H36M	111.4
C16C—C21C—C27C	121.5 (2)	C35E—C36E—H36N	111.4
C23D—C22C—C24D	116.8 (14)	C37E—C36E—H36N	111.4
C23D—C22C—C25D	109.7 (14)	H36M—C36E—H36N	109.3
C24D—C22C—C25D	101.1 (14)	C38E—C37E—C36E	103.3 (2)
C25C—C22C—C23C	106.1 (2)	C38E—C37E—H37M	111.1
C25C—C22C—C24C	109.6 (2)	C36E—C37E—H37M	111.1
C23C—C22C—C24C	106.0 (2)	C38E—C37E—H37N	111.1
C25C—C22C—C17C	111.84 (18)	C36E—C37E—H37N	111.1
C23D—C22C—C17C	104.2 (10)	H37M—C37E—H37N	109.1
C24D—C22C—C17C	117.7 (10)	O4E—C38E—C37E	106.23 (19)
C25D—C22C—C17C	106.9 (10)	O4E—C38E—H38M	110.5
C23C—C22C—C17C	113.22 (19)	C37E—C38E—H38M	110.5
C24C—C22C—C17C	109.94 (19)	O4E—C38E—H38N	110.5
C22C—C23C—H23G	109.5	C37E—C38E—H38N	110.5
C22C—C23C—H23H	109.5	H38M—C38E—H38N	108.7

O1A—C1A—C2A—C3A	−177.7 (2)	C17C—C18C—C19C—C26C	179.6 (2)
C6A—C1A—C2A—C3A	2.0 (3)	C18C—C19C—C20C—C21C	−1.2 (4)
O1A—C1A—C2A—C7A	1.8 (3)	C26C—C19C—C20C—C21C	−179.9 (2)
C6A—C1A—C2A—C7A	−178.5 (2)	C19C—C20C—C21C—C16C	−1.6 (4)
C1A—C2A—C3A—C4A	−1.5 (3)	C19C—C20C—C21C—C27C	176.0 (2)
C7A—C2A—C3A—C4A	179.0 (2)	O2C—C16C—C21C—C20C	−175.9 (2)
C2A—C3A—C4A—C5A	0.2 (3)	C17C—C16C—C21C—C20C	4.7 (3)
C2A—C3A—C4A—C11A	179.9 (2)	O2C—C16C—C21C—C27C	6.4 (3)
C3A—C4A—C5A—C6A	0.7 (3)	C17C—C16C—C21C—C27C	−172.9 (2)
C11A—C4A—C5A—C6A	−179.1 (2)	C18C—C17C—C22C—C25C	−114.8 (2)
C4A—C5A—C6A—C1A	−0.1 (3)	C16C—C17C—C22C—C25C	67.1 (3)
C4A—C5A—C6A—C12A	179.8 (2)	C18C—C17C—C22C—C23D	69.2 (10)
O1A—C1A—C6A—C5A	178.5 (2)	C16C—C17C—C22C—C23D	−108.9 (10)
C2A—C1A—C6A—C5A	−1.3 (3)	C18C—C17C—C22C—C24D	−159.7 (12)
O1A—C1A—C6A—C12A	−1.4 (3)	C16C—C17C—C22C—C24D	22.2 (12)
C2A—C1A—C6A—C12A	178.9 (2)	C18C—C17C—C22C—C25D	−46.9 (10)
C3A—C2A—C7A—C8A	115.8 (2)	C16C—C17C—C22C—C25D	135.0 (10)
C1A—C2A—C7A—C8A	−63.7 (3)	C18C—C17C—C22C—C23C	4.9 (3)
C3A—C2A—C7A—C9A	−3.3 (3)	C16C—C17C—C22C—C23C	−173.2 (2)
C1A—C2A—C7A—C9A	177.2 (2)	C18C—C17C—C22C—C24C	123.2 (2)
C3A—C2A—C7A—C10A	−121.4 (2)	C16C—C17C—C22C—C24C	−54.9 (3)
C1A—C2A—C7A—C10A	59.1 (3)	C20C—C21C—C27C—C29C	−119.6 (2)
C5A—C6A—C12A—C14A	−118.3 (2)	C16C—C21C—C27C—C29C	58.0 (3)
C1A—C6A—C12A—C14A	61.5 (3)	C20C—C21C—C27C—C30C	116.4 (2)
C5A—C6A—C12A—C15A	118.9 (2)	C16C—C21C—C27C—C30C	−66.0 (3)
C1A—C6A—C12A—C15A	−61.3 (3)	C20C—C21C—C27C—C28C	−1.8 (3)
C5A—C6A—C12A—C13A	0.0 (3)	C16C—C21C—C27C—C28C	175.8 (2)
C1A—C6A—C12A—C13A	179.9 (2)	C34C—O3C—C31C—C32C	4.5 (3)
O1A—Mg1—O2A—C16A	2.8 (4)	Mg2—O3C—C31C—C32C	−160.73 (16)
O3A—Mg1—O2A—C16A	146.2 (3)	O3C—C31C—C32C—C33C	20.4 (3)
O4A—Mg1—O2A—C16A	−120.5 (3)	C31C—C32C—C33C—C34C	−36.5 (3)
Mg1—O2A—C16A—C21A	−68.1 (4)	C31C—O3C—C34C—C33C	−28.1 (3)
Mg1—O2A—C16A—C17A	112.9 (3)	Mg2—O3C—C34C—C33C	137.39 (17)
O2A—C16A—C17A—C18A	−176.8 (2)	C32C—C33C—C34C—O3C	39.9 (2)
C21A—C16A—C17A—C18A	4.2 (3)	C38C—O4C—C35C—C36C	42.5 (3)
O2A—C16A—C17A—C22A	6.4 (3)	Mg2—O4C—C35C—C36C	−137.2 (2)
C21A—C16A—C17A—C22A	−172.5 (2)	O4C—C35C—C36C—C37C	−36.5 (3)
C16A—C17A—C18A—C19A	−1.7 (3)	C35C—C36C—C37C—C38C	17.2 (3)
C22A—C17A—C18A—C19A	175.1 (2)	C35C—O4C—C38C—C37C	−31.7 (3)
C17A—C18A—C19A—C20A	−1.0 (4)	Mg2—O4C—C38C—C37C	148.08 (17)
C17A—C18A—C19A—C26A	−179.1 (2)	C36C—C37C—C38C—O4C	7.9 (3)
C18A—C19A—C20A—C21A	1.2 (4)	O2E—Mg3—O1E—C1E	2.6 (4)
C26A—C19A—C20A—C21A	179.3 (2)	O4E—Mg3—O1E—C1E	146.1 (3)
C19A—C20A—C21A—C16A	1.3 (3)	O3E—Mg3—O1E—C1E	−120.4 (3)
C19A—C20A—C21A—C27A	−174.6 (2)	Mg3—O1E—C1E—C2E	−65.2 (4)
O2A—C16A—C21A—C20A	177.0 (2)	Mg3—O1E—C1E—C6E	115.3 (3)
C17A—C16A—C21A—C20A	−4.0 (3)	O1E—C1E—C2E—C3E	176.7 (2)
O2A—C16A—C21A—C27A	−7.4 (3)	C6E—C1E—C2E—C3E	−3.8 (3)
C17A—C16A—C21A—C27A	171.54 (19)	O1E—C1E—C2E—C7E	−7.9 (3)
C18A—C17A—C22A—C23A	119.0 (2)	C6E—C1E—C2E—C7E	171.6 (2)
C16A—C17A—C22A—C23A	−64.3 (3)	C1E—C2E—C3E—C4E	1.1 (4)
C18A—C17A—C22A—C25A	−117.8 (2)	C7E—C2E—C3E—C4E	−174.9 (2)
C16A—C17A—C22A—C25A	58.9 (3)	C2E—C3E—C4E—C5E	1.5 (4)
C18A—C17A—C22A—C24A	0.0 (3)	C2E—C3E—C4E—C11E	−179.2 (2)
C16A—C17A—C22A—C24A	176.7 (2)	C3E—C4E—C5E—C6E	−1.3 (4)
C20A—C21A—C27A—C30A	71.9 (3)	C11E—C4E—C5E—C6E	179.4 (2)
C16A—C21A—C27A—C30A	−103.7 (3)	C4E—C5E—C6E—C1E	−1.5 (3)
C20A—C21A—C27A—C28A	−165.7 (2)	C4E—C5E—C6E—C12E	176.2 (2)
C16A—C21A—C27A—C28A	18.7 (3)	O1E—C1E—C6E—C5E	−176.4 (2)
C20A—C21A—C27A—C29B	1.7 (5)	C2E—C1E—C6E—C5E	4.0 (3)
C16A—C21A—C27A—C29B	−173.9 (5)	O1E—C1E—C6E—C12E	5.9 (3)
C20A—C21A—C27A—C28B	−120.1 (5)	C2E—C1E—C6E—C12E	−173.6 (2)
C16A—C21A—C27A—C28B	64.3 (5)	C3E—C2E—C7E—C9E	−169.9 (2)
C20A—C21A—C27A—C29A	−45.8 (3)	C1E—C2E—C7E—C9E	14.5 (3)
C16A—C21A—C27A—C29A	138.5 (2)	C3E—C2E—C7E—C10E	−49.1 (3)
C20A—C21A—C27A—C30B	119.0 (5)	C1E—C2E—C7E—C10E	135.3 (2)
C16A—C21A—C27A—C30B	−56.6 (5)	C3E—C2E—C7E—C8E	68.8 (3)
C34A—O3A—C31A—C32A	6.6 (3)	C1E—C2E—C7E—C8E	−106.8 (3)
Mg1—O3A—C31A—C32A	−160.77 (16)	C5E—C6E—C12E—C14E	118.2 (2)
O3A—C31A—C32A—C33A	18.3 (3)	C1E—C6E—C12E—C14E	−64.2 (3)
C31A—C32A—C33A—C34A	−35.2 (3)	C5E—C6E—C12E—C15E	−118.8 (2)
C31A—O3A—C34A—C33A	−29.3 (3)	C1E—C6E—C12E—C15E	58.8 (3)
Mg1—O3A—C34A—C33A	138.65 (16)	C5E—C6E—C12E—C13E	−1.1 (3)
C32A—C33A—C34A—O3A	39.7 (3)	C1E—C6E—C12E—C13E	176.5 (2)
C38A—O4A—C35A—C36A	−29.0 (3)	O2E—C16E—C17E—C18E	177.7 (2)
Mg1—O4A—C35A—C36A	147.55 (17)	C21E—C16E—C17E—C18E	−2.3 (3)
O4A—C35A—C36A—C37A	4.6 (3)	O2E—C16E—C17E—C22E	−0.6 (3)
C35A—C36A—C37A—C38A	19.9 (3)	C21E—C16E—C17E—C22E	179.3 (2)
C35A—O4A—C38A—C37A	41.8 (3)	C16E—C17E—C18E—C19E	−0.5 (3)
Mg1—O4A—C38A—C37A	−134.77 (19)	C22E—C17E—C18E—C19E	177.8 (2)
C36A—C37A—C38A—O4A	−37.7 (3)	C17E—C18E—C19E—C20E	1.8 (4)
O1C—C1C—C2C—C3C	177.8 (2)	C17E—C18E—C19E—C26E	−176.2 (2)
C6C—C1C—C2C—C3C	−1.2 (3)	C18E—C19E—C20E—C21E	−0.2 (3)
O1C—C1C—C2C—C7C	−1.0 (3)	C26E—C19E—C20E—C21E	177.8 (2)
C6C—C1C—C2C—C7C	−179.9 (2)	C19E—C20E—C21E—C16E	−2.7 (3)
C1C—C2C—C3C—C4C	0.2 (4)	C19E—C20E—C21E—C27E	178.1 (2)
C7C—C2C—C3C—C4C	179.0 (2)	O2E—C16E—C21E—C20E	−176.2 (2)
C2C—C3C—C4C—C5C	0.9 (4)	C17E—C16E—C21E—C20E	3.9 (3)
C2C—C3C—C4C—C11C	−177.5 (2)	O2E—C16E—C21E—C27E	3.0 (3)
C3C—C4C—C5C—C6C	−1.2 (4)	C17E—C16E—C21E—C27E	−176.9 (2)
C11C—C4C—C5C—C6C	177.2 (2)	C18E—C17E—C22E—C23E	−116.5 (2)
C4C—C5C—C6C—C1C	0.3 (4)	C16E—C17E—C22E—C23E	61.8 (3)
C4C—C5C—C6C—C12C	−178.1 (2)	C18E—C17E—C22E—C24E	120.6 (2)
O1C—C1C—C6C—C5C	−178.0 (2)	C16E—C17E—C22E—C24E	−61.1 (3)
C2C—C1C—C6C—C5C	0.9 (3)	C18E—C17E—C22E—C25E	1.9 (3)
O1C—C1C—C6C—C12C	0.3 (4)	C16E—C17E—C22E—C25E	−179.8 (2)
C2C—C1C—C6C—C12C	179.3 (2)	C20E—C21E—C27E—C29E	−122.8 (2)
C3C—C2C—C7C—C10C	1.8 (3)	C16E—C21E—C27E—C29E	58.0 (3)
C1C—C2C—C7C—C10C	−179.5 (2)	C20E—C21E—C27E—C28E	−4.3 (3)
C3C—C2C—C7C—C8C	−117.0 (2)	C16E—C21E—C27E—C28E	176.4 (2)
C1C—C2C—C7C—C8C	61.8 (3)	C20E—C21E—C27E—C30E	114.9 (2)
C3C—C2C—C7C—C9C	120.5 (2)	C16E—C21E—C27E—C30E	−64.3 (3)
C1C—C2C—C7C—C9C	−60.8 (3)	C34E—O3E—C31E—C32E	39.8 (3)
C5C—C6C—C12C—C15C	−121.8 (2)	Mg3—O3E—C31E—C32E	−140.6 (2)
C1C—C6C—C12C—C15C	59.8 (3)	C34E—O3E—C31E—C32F	0.7 (8)
C5C—C6C—C12C—C13C	−3.6 (4)	Mg3—O3E—C31E—C32F	−179.7 (8)
C1C—C6C—C12C—C13C	178.1 (3)	O3E—C31E—C32E—C33E	−37.3 (4)
C5C—C6C—C12C—C14C	115.8 (2)	O3E—C31E—C32F—C33E	24.7 (13)
C1C—C6C—C12C—C14C	−62.6 (3)	C31E—C32F—C33E—C34E	−38.5 (11)
O1C—Mg2—O2C—C16C	18.6 (4)	C31E—C32E—C33E—C34E	21.4 (4)
O3C—Mg2—O2C—C16C	159.5 (4)	C31E—O3E—C34E—C33E	−26.1 (3)
O4C—Mg2—O2C—C16C	−106.2 (4)	Mg3—O3E—C34E—C33E	154.3 (2)
Mg2—O2C—C16C—C17C	−82.9 (4)	C32F—C33E—C34E—O3E	40.2 (7)
Mg2—O2C—C16C—C21C	97.7 (4)	C32E—C33E—C34E—O3E	2.1 (4)
O2C—C16C—C17C—C18C	175.7 (2)	C38E—O4E—C35E—C36E	−27.9 (3)
C21C—C16C—C17C—C18C	−4.9 (3)	Mg3—O4E—C35E—C36E	142.34 (17)
O2C—C16C—C17C—C22C	−6.2 (3)	O4E—C35E—C36E—C37E	39.6 (3)
C21C—C16C—C17C—C22C	173.18 (19)	C35E—C36E—C37E—C38E	−36.4 (3)
C16C—C17C—C18C—C19C	2.1 (4)	C35E—O4E—C38E—C37E	4.5 (3)
C22C—C17C—C18C—C19C	−176.1 (2)	Mg3—O4E—C38E—C37E	−165.11 (16)
C17C—C18C—C19C—C20C	1.0 (4)	C36E—C37E—C38E—O4E	20.3 (3)

Bis(2,6-di-tert-butyl-4-methylphenolato-κO)bis(µ₂-ethyl glycolato-κ²O,O':κO)dimethyldialuminium (Al) top

Crystal data top

[Al₂(CH₃)₂(C₄H₇O₃)₂(C₁₅H₂₃O)₂]	F(000) = 1584
M_r = 728.88	D_x = 1.185 Mg m⁻³
Monoclinic, C2/c	Mo Kα radiation, λ = 0.71073 Å
a = 27.7603 (18) Å	Cell parameters from 2951 reflections
b = 9.0454 (6) Å	θ = 2.3–22.9°
c = 18.4921 (13) Å	µ = 0.12 mm⁻¹
β = 118.401 (2)°	T = 120 K
V = 4084.5 (5) Å³	Prism, colourless
Z = 4	0.45 × 0.33 × 0.23 mm

Data collection top

Bruker SMART APEXII diffractometer	5888 independent reflections
Radiation source: fine-focus sealed tube	4280 reflections with I > 2σ(I)
Graphite monochromator	R_int = 0.044
ω scans	θ_max = 30.0°, θ_min = 1.7°
Absorption correction: multi-scan (SADABS; Bruker, 2008)	h = −38→38
T_min = 0.952, T_max = 0.979	k = −11→12
17279 measured reflections	l = −26→26

Refinement top

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)] = 0.043	Hydrogen site location: inferred from neighbouring sites
wR(F²) = 0.109	H-atom parameters constrained
S = 1.01	w = 1/[σ²(F_o²) + (0.0471P)² + 1.4031P] where P = (F_o² + 2F_c²)/3
5888 reflections	(Δ/σ)_max = 0.001
241 parameters	Δρ_max = 0.38 e Å⁻³
2 restraints	Δρ_min = −0.25 e Å⁻³

Special details top

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq	Occ. (<1)
Al1	0.52396 (2)	0.49783 (4)	0.59287 (2)	0.01347 (10)
O1	0.58936 (4)	0.57141 (10)	0.64910 (5)	0.0164 (2)
O2	0.46750 (4)	0.57743 (10)	0.49676 (5)	0.0151 (2)
O3	0.48690 (4)	0.64788 (10)	0.63980 (6)	0.0169 (2)
O4	0.41062 (4)	0.78867 (11)	0.59554 (6)	0.0229 (2)
C1	0.63404 (5)	0.64108 (15)	0.70838 (8)	0.0146 (3)
C2	0.66644 (5)	0.57495 (15)	0.78707 (8)	0.0164 (3)
C3	0.70907 (6)	0.65760 (17)	0.84722 (8)	0.0205 (3)
H3	0.730221	0.614559	0.899955	0.025*
C4	0.72213 (6)	0.79915 (17)	0.83398 (9)	0.0233 (3)
C5	0.69288 (6)	0.85627 (16)	0.75536 (9)	0.0205 (3)
H5	0.702450	0.951493	0.744585	0.025*
C6	0.65003 (5)	0.78074 (15)	0.69116 (8)	0.0156 (3)
C7	0.65550 (6)	0.41836 (16)	0.80846 (8)	0.0179 (3)
C8	0.70114 (6)	0.36203 (18)	0.89178 (9)	0.0266 (3)
H8A	0.703113	0.425557	0.936034	0.040*
H8B	0.736317	0.364380	0.891394	0.040*
H8C	0.692988	0.260392	0.900811	0.040*
C9	0.60306 (6)	0.42132 (16)	0.81670 (9)	0.0206 (3)
H9A	0.609703	0.477344	0.865951	0.031*
H9B	0.592379	0.319949	0.821353	0.031*
H9C	0.573609	0.468568	0.768073	0.031*
C10	0.65328 (6)	0.30585 (16)	0.74445 (9)	0.0222 (3)
H10A	0.625122	0.335929	0.689566	0.033*
H10B	0.644335	0.207847	0.757327	0.033*
H10C	0.688953	0.302183	0.745727	0.033*
C11	0.76733 (7)	0.8872 (2)	0.90157 (10)	0.0372 (4)
H11A	0.790264	0.932574	0.880541	0.056*
H11B	0.789768	0.821523	0.947554	0.056*
H11C	0.751291	0.964741	0.920487	0.056*
C12	0.62410 (5)	0.84599 (15)	0.60395 (8)	0.0164 (3)
C13	0.63168 (6)	0.73537 (16)	0.54693 (9)	0.0208 (3)
H13A	0.670714	0.713229	0.568907	0.031*
H13B	0.617398	0.778428	0.491908	0.031*
H13C	0.611766	0.644021	0.543668	0.031*
C14	0.56325 (6)	0.88516 (16)	0.57183 (9)	0.0211 (3)
H14A	0.559824	0.954720	0.609761	0.032*
H14B	0.542571	0.795027	0.567969	0.032*
H14C	0.548682	0.930639	0.517341	0.032*
C15	0.65253 (6)	0.98974 (16)	0.60022 (9)	0.0219 (3)
H15A	0.691772	0.971407	0.621750	0.033*
H15B	0.647243	1.065972	0.633453	0.033*
H15C	0.636656	1.023360	0.543071	0.033*
C16	0.42867 (6)	0.67499 (16)	0.49679 (8)	0.0189 (3)
H16A	0.391624	0.630792	0.467989	0.023*
H16B	0.428591	0.768402	0.468831	0.023*
C17	0.44477 (6)	0.70329 (15)	0.58536 (8)	0.0161 (3)
C18	0.42100 (7)	0.82978 (17)	0.67865 (9)	0.0246 (3)
H18A	0.459220	0.805670	0.719373	0.030*	0.507 (11)
H18B	0.396043	0.774907	0.693375	0.030*	0.507 (11)
H18C	0.452035	0.771644	0.720262	0.030*	0.493 (11)
H18D	0.388227	0.809136	0.685095	0.030*	0.493 (11)
C19A	0.4114 (4)	0.9914 (3)	0.6784 (6)	0.0405 (13)	0.507 (11)
H19A	0.373527	1.013964	0.637527	0.061*	0.507 (11)
H19B	0.436603	1.044514	0.664441	0.061*	0.507 (11)
H19C	0.417565	1.022211	0.732935	0.061*	0.507 (11)
C19B	0.4341 (4)	0.9899 (3)	0.6902 (6)	0.0405 (13)	0.493 (11)
H19D	0.467249	1.008774	0.685387	0.061*	0.493 (11)
H19E	0.440261	1.020433	0.744773	0.061*	0.493 (11)
H19F	0.403506	1.046356	0.648010	0.061*	0.493 (11)
C20	0.50529 (6)	0.31617 (16)	0.63137 (8)	0.0199 (3)
H20A	0.535333	0.244992	0.648051	0.030*
H20B	0.471782	0.273806	0.586922	0.030*
H20C	0.499409	0.338694	0.678420	0.030*

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Al1	0.0137 (2)	0.0133 (2)	0.01195 (18)	−0.00072 (17)	0.00492 (15)	−0.00090 (15)
O1	0.0142 (5)	0.0168 (5)	0.0144 (4)	−0.0032 (4)	0.0038 (4)	−0.0020 (4)
O2	0.0148 (5)	0.0155 (5)	0.0138 (4)	0.0033 (4)	0.0059 (4)	−0.0006 (4)
O3	0.0181 (5)	0.0168 (5)	0.0149 (4)	0.0010 (4)	0.0071 (4)	−0.0009 (4)
O4	0.0284 (6)	0.0231 (6)	0.0186 (5)	0.0104 (5)	0.0123 (4)	0.0005 (4)
C1	0.0113 (6)	0.0166 (7)	0.0145 (6)	0.0000 (5)	0.0050 (5)	−0.0036 (5)
C2	0.0141 (6)	0.0176 (7)	0.0170 (6)	0.0016 (6)	0.0070 (5)	−0.0010 (5)
C3	0.0157 (7)	0.0245 (8)	0.0154 (6)	0.0026 (6)	0.0027 (5)	0.0009 (6)
C4	0.0172 (7)	0.0246 (8)	0.0212 (7)	−0.0040 (6)	0.0036 (6)	−0.0052 (6)
C5	0.0171 (7)	0.0160 (7)	0.0244 (7)	−0.0031 (6)	0.0067 (6)	−0.0024 (6)
C6	0.0129 (6)	0.0157 (7)	0.0168 (6)	0.0005 (5)	0.0059 (5)	−0.0020 (5)
C7	0.0174 (7)	0.0180 (7)	0.0158 (6)	0.0016 (6)	0.0060 (5)	0.0016 (5)
C8	0.0247 (8)	0.0273 (8)	0.0211 (7)	0.0003 (7)	0.0054 (6)	0.0060 (6)
C9	0.0235 (7)	0.0200 (7)	0.0201 (7)	−0.0003 (6)	0.0118 (6)	0.0004 (6)
C10	0.0267 (8)	0.0170 (7)	0.0237 (7)	0.0050 (6)	0.0128 (6)	0.0022 (6)
C11	0.0293 (9)	0.0354 (10)	0.0276 (9)	−0.0107 (8)	−0.0022 (7)	−0.0058 (7)
C12	0.0158 (6)	0.0146 (6)	0.0176 (6)	0.0002 (5)	0.0071 (5)	0.0009 (5)
C13	0.0247 (8)	0.0189 (7)	0.0204 (7)	0.0007 (6)	0.0120 (6)	0.0006 (6)
C14	0.0187 (7)	0.0192 (7)	0.0228 (7)	0.0020 (6)	0.0077 (6)	0.0028 (6)
C15	0.0223 (7)	0.0176 (7)	0.0247 (7)	−0.0008 (6)	0.0103 (6)	0.0021 (6)
C16	0.0180 (7)	0.0205 (7)	0.0156 (6)	0.0062 (6)	0.0061 (5)	−0.0008 (5)
C17	0.0181 (7)	0.0130 (7)	0.0184 (6)	−0.0007 (5)	0.0098 (6)	−0.0002 (5)
C18	0.0355 (9)	0.0243 (8)	0.0192 (7)	0.0064 (7)	0.0172 (7)	0.0003 (6)
C19A	0.062 (4)	0.0270 (11)	0.034 (2)	−0.0032 (16)	0.023 (4)	−0.0066 (10)
C19B	0.062 (4)	0.0270 (11)	0.034 (2)	−0.0032 (16)	0.023 (4)	−0.0066 (10)
C20	0.0219 (7)	0.0190 (7)	0.0161 (6)	−0.0032 (6)	0.0067 (6)	0.0006 (5)

Geometric parameters (Å, º) top

Al1—O1	1.7390 (10)	C11—H11A	0.9800
Al1—O2	1.8665 (10)	C11—H11B	0.9800
Al1—O2ⁱ	1.9080 (10)	C11—H11C	0.9800
Al1—C20	1.9562 (14)	C12—C13	1.5390 (19)
Al1—O3	2.1219 (10)	C12—C15	1.5395 (19)
O1—C1	1.3580 (16)	C12—C14	1.5418 (19)
O2—C16	1.3932 (16)	C13—H13A	0.9800
O3—C17	1.2298 (16)	C13—H13B	0.9800
O4—C17	1.3040 (16)	C13—H13C	0.9800
O4—C18	1.4705 (16)	C14—H14A	0.9800
C1—C6	1.4243 (19)	C14—H14B	0.9800
C1—C2	1.4280 (18)	C14—H14C	0.9800
C2—C3	1.394 (2)	C15—H15A	0.9800
C2—C7	1.539 (2)	C15—H15B	0.9800
C3—C4	1.384 (2)	C15—H15C	0.9800
C3—H3	0.9500	C16—C17	1.5006 (19)
C4—C5	1.385 (2)	C16—H16A	0.9900
C4—C11	1.510 (2)	C16—H16B	0.9900
C5—C6	1.3957 (19)	C18—C19B	1.484 (3)
C5—H5	0.9500	C18—C19A	1.485 (3)
C6—C12	1.5371 (18)	C18—H18A	0.9900
C7—C9	1.534 (2)	C18—H18B	0.9900
C7—C10	1.5397 (19)	C18—H18C	0.9900
C7—C8	1.5433 (19)	C18—H18D	0.9900
C8—H8A	0.9800	C19A—H19A	0.9800
C8—H8B	0.9800	C19A—H19B	0.9800
C8—H8C	0.9800	C19A—H19C	0.9800
C9—H9A	0.9800	C19B—H19D	0.9800
C9—H9B	0.9800	C19B—H19E	0.9800
C9—H9C	0.9800	C19B—H19F	0.9800
C10—H10A	0.9800	C20—H20A	0.9800
C10—H10B	0.9800	C20—H20B	0.9800
C10—H10C	0.9800	C20—H20C	0.9800

Al1—O2—Al1ⁱ	107.13 (5)	C6—C12—C13	108.71 (11)
O2—Al1—O2ⁱ	72.87 (5)	C6—C12—C15	112.16 (11)
O2—Al1—O3	77.98 (4)	C13—C12—C15	106.16 (11)
O2ⁱ—Al1—O3	150.25 (4)	C6—C12—C14	111.90 (11)
O1—Al1—C20	119.07 (6)	C13—C12—C14	111.55 (12)
O1—Al1—O2	125.92 (5)	C15—C12—C14	106.24 (11)
O1—Al1—O2ⁱ	97.48 (5)	C12—C13—H13A	109.5
O2—Al1—C20	115.01 (6)	C12—C13—H13B	109.5
O2ⁱ—Al1—C20	100.39 (5)	H13A—C13—H13B	109.5
O1—Al1—O3	94.70 (4)	C12—C13—H13C	109.5
C20—Al1—O3	97.16 (5)	H13A—C13—H13C	109.5
C1—O1—Al1	162.41 (9)	H13B—C13—H13C	109.5
C16—O2—Al1	122.92 (8)	C12—C14—H14A	109.5
C16—O2—Al1ⁱ	129.95 (8)	C12—C14—H14B	109.5
C17—O3—Al1	112.54 (8)	H14A—C14—H14B	109.5
C17—O4—C18	120.40 (11)	C12—C14—H14C	109.5
O1—C1—C6	119.55 (12)	H14A—C14—H14C	109.5
O1—C1—C2	121.26 (12)	H14B—C14—H14C	109.5
C6—C1—C2	119.15 (12)	C12—C15—H15A	109.5
C3—C2—C1	118.20 (13)	C12—C15—H15B	109.5
C3—C2—C7	118.99 (12)	H15A—C15—H15B	109.5
C1—C2—C7	122.80 (12)	C12—C15—H15C	109.5
C4—C3—C2	123.32 (13)	H15A—C15—H15C	109.5
C4—C3—H3	118.3	H15B—C15—H15C	109.5
C2—C3—H3	118.3	O2—C16—C17	106.24 (11)
C3—C4—C5	117.31 (13)	O2—C16—H16A	110.5
C3—C4—C11	121.75 (14)	C17—C16—H16A	110.5
C5—C4—C11	120.92 (14)	O2—C16—H16B	110.5
C4—C5—C6	123.19 (14)	C17—C16—H16B	110.5
C4—C5—H5	118.4	H16A—C16—H16B	108.7
C6—C5—H5	118.4	O3—C17—O4	126.66 (12)
C5—C6—C1	118.30 (12)	O3—C17—C16	119.83 (12)
C5—C6—C12	119.26 (12)	O4—C17—C16	113.51 (12)
C1—C6—C12	122.34 (12)	O4—C18—C19B	108.0 (4)
C9—C7—C2	108.78 (11)	O4—C18—C19A	107.4 (4)
C9—C7—C10	113.26 (12)	O4—C18—H18A	110.2
C2—C7—C10	110.57 (11)	C19A—C18—H18A	110.2
C9—C7—C8	105.89 (11)	O4—C18—H18B	110.2
C2—C7—C8	113.06 (12)	C19A—C18—H18B	110.2
C10—C7—C8	105.25 (12)	H18A—C18—H18B	108.5
C7—C8—H8A	109.5	O4—C18—H18C	110.1
C7—C8—H8B	109.5	C19B—C18—H18C	110.1
H8A—C8—H8B	109.5	O4—C18—H18D	110.1
C7—C8—H8C	109.5	C19B—C18—H18D	110.1
H8A—C8—H8C	109.5	H18C—C18—H18D	108.4
H8B—C8—H8C	109.5	C18—C19A—H19A	109.5
C7—C9—H9A	109.5	C18—C19A—H19B	109.5
C7—C9—H9B	109.5	H19A—C19A—H19B	109.5
H9A—C9—H9B	109.5	C18—C19A—H19C	109.5
C7—C9—H9C	109.5	H19A—C19A—H19C	109.5
H9A—C9—H9C	109.5	H19B—C19A—H19C	109.5
H9B—C9—H9C	109.5	C18—C19B—H19D	109.5
C7—C10—H10A	109.5	C18—C19B—H19E	109.5
C7—C10—H10B	109.5	H19D—C19B—H19E	109.5
H10A—C10—H10B	109.5	C18—C19B—H19F	109.5
C7—C10—H10C	109.5	H19D—C19B—H19F	109.5
H10A—C10—H10C	109.5	H19E—C19B—H19F	109.5
H10B—C10—H10C	109.5	Al1—C20—H20A	109.5
C4—C11—H11A	109.5	Al1—C20—H20B	109.5
C4—C11—H11B	109.5	H20A—C20—H20B	109.5
H11A—C11—H11B	109.5	Al1—C20—H20C	109.5
C4—C11—H11C	109.5	H20A—C20—H20C	109.5
H11A—C11—H11C	109.5	H20B—C20—H20C	109.5
H11B—C11—H11C	109.5

O2—Al1—O1—C1	104.5 (3)	O1—C1—C6—C5	174.04 (12)
O2ⁱ—Al1—O1—C1	178.8 (3)	C2—C1—C6—C5	−7.89 (19)
C20—Al1—O1—C1	−74.9 (3)	O1—C1—C6—C12	−9.60 (19)
O3—Al1—O1—C1	26.0 (3)	C2—C1—C6—C12	168.47 (12)
O1—Al1—O2—C16	−92.22 (11)	C3—C2—C7—C9	106.90 (14)
O2ⁱ—Al1—O2—C16	−179.07 (13)	C1—C2—C7—C9	−71.84 (15)
C20—Al1—O2—C16	87.23 (11)	C3—C2—C7—C10	−128.14 (13)
O3—Al1—O2—C16	−5.13 (10)	C1—C2—C7—C10	53.12 (17)
O1—Al1—O2—Al1ⁱ	86.85 (6)	C3—C2—C7—C8	−10.43 (18)
O2ⁱ—Al1—O2—Al1ⁱ	0.000 (1)	C1—C2—C7—C8	170.83 (12)
C20—Al1—O2—Al1ⁱ	−93.69 (6)	C5—C6—C12—C13	119.36 (14)
O3—Al1—O2—Al1ⁱ	173.94 (5)	C1—C6—C12—C13	−56.96 (16)
Al1—O1—C1—C6	−108.5 (3)	C5—C6—C12—C15	2.29 (17)
Al1—O1—C1—C2	73.5 (3)	C1—C6—C12—C15	−174.04 (12)
O1—C1—C2—C3	−174.88 (12)	C5—C6—C12—C14	−116.99 (14)
C6—C1—C2—C3	7.08 (19)	C1—C6—C12—C14	66.68 (16)
O1—C1—C2—C7	3.87 (19)	Al1—O2—C16—C17	3.17 (15)
C6—C1—C2—C7	−174.16 (12)	Al1ⁱ—O2—C16—C17	−175.68 (8)
C1—C2—C3—C4	−1.2 (2)	Al1—O3—C17—O4	173.47 (11)
C7—C2—C3—C4	179.97 (13)	Al1—O3—C17—C16	−6.85 (16)
C2—C3—C4—C5	−3.7 (2)	C18—O4—C17—O3	0.9 (2)
C2—C3—C4—C11	177.79 (15)	C18—O4—C17—C16	−178.76 (12)
C3—C4—C5—C6	2.8 (2)	O2—C16—C17—O3	3.07 (18)
C11—C4—C5—C6	−178.65 (15)	O2—C16—C17—O4	−177.21 (11)
C4—C5—C6—C1	2.9 (2)	C17—O4—C18—C19B	111.2 (4)
C4—C5—C6—C12	−173.54 (13)	C17—O4—C18—C19A	134.1 (4)

Symmetry code: (i) −x+1, −y+1, −z+1.

Hydrogen-bond geometry (Å, º) top

D—H···A	D—H	H···A	D···A	D—H···A
C18—H18C···O3ⁱⁱ	0.99	2.58	3.5142 (18)	158

Symmetry code: (ii) −x+1, y, −z+3/2.

Octakis(µ₃-benzyloxo-κO:κO:κO)hexaethylheptazinc (Zn) top

Crystal data top

[Zn₇(C₂H₅)₆(C₇H₇O)₈]	D_x = 1.511 Mg m⁻³
M_r = 1488.95	Mo Kα radiation, λ = 0.71073 Å
Orthorhombic, Pbca	Cell parameters from 9785 reflections
a = 13.9163 (5) Å	θ = 2.5–32.5°
b = 20.4248 (7) Å	µ = 2.57 mm⁻¹
c = 23.0316 (8) Å	T = 120 K
V = 6546.4 (4) Å³	Block, colourless
Z = 4	0.41 × 0.35 × 0.29 mm
F(000) = 3072

Data collection top

Bruker SMART APEXII diffractometer	9558 independent reflections
Radiation source: fine-focus sealed tube	8071 reflections with I > 2σ(I)
Graphite monochromator	R_int = 0.034
ω scans	θ_max = 30.0°, θ_min = 1.8°
Absorption correction: multi-scan (SADABS; Bruker, 2008)	h = −18→19
T_min = 0.438, T_max = 0.542	k = −28→28
75283 measured reflections	l = −32→32

Refinement top

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)] = 0.024	Hydrogen site location: inferred from neighbouring sites
wR(F²) = 0.055	H-atom parameters constrained
S = 1.02	w = 1/[σ²(F_o²) + (0.0215P)² + 4.2408P] where P = (F_o² + 2F_c²)/3
9558 reflections	(Δ/σ)_max = 0.003
395 parameters	Δρ_max = 0.39 e Å⁻³
0 restraints	Δρ_min = −0.33 e Å⁻³

Special details top

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq	Occ. (<1)
Zn1	0.500000	0.500000	0.500000	0.01217 (5)
Zn2	0.58987 (2)	0.61185 (2)	0.42352 (2)	0.01625 (4)
Zn3	0.68764 (2)	0.56805 (2)	0.53808 (2)	0.01556 (4)
Zn4	0.50011 (2)	0.64765 (2)	0.54342 (2)	0.01533 (4)
O1	0.46396 (7)	0.59376 (5)	0.46770 (4)	0.01436 (19)
O2	0.63400 (7)	0.52508 (5)	0.46377 (4)	0.01469 (19)
O3	0.55162 (7)	0.55696 (5)	0.57109 (4)	0.01428 (19)
O4	0.63210 (7)	0.65304 (5)	0.50407 (4)	0.0161 (2)
C1	0.61913 (12)	0.65491 (8)	0.34936 (7)	0.0235 (3)
H1A	0.583724	0.696939	0.348361	0.028*
H1B	0.688529	0.665583	0.349138	0.028*
C2	0.59666 (16)	0.61829 (10)	0.29374 (8)	0.0383 (4)
H2A	0.609562	0.646694	0.260343	0.057*
H2B	0.528825	0.605411	0.293629	0.057*
H2C	0.637072	0.579093	0.291291	0.057*
C3	0.81718 (11)	0.55251 (8)	0.56917 (7)	0.0248 (3)
H3A	0.848866	0.519830	0.543855	0.030*
H3B	0.853837	0.593830	0.565386	0.030*
C4	0.82737 (15)	0.52919 (11)	0.63135 (9)	0.0412 (5)
H4A	0.895302	0.520974	0.639870	0.062*
H4B	0.790672	0.488672	0.636605	0.062*
H4C	0.802729	0.562849	0.657764	0.062*
C5	0.40653 (12)	0.71151 (8)	0.57355 (7)	0.0247 (3)
H5A	0.424689	0.754922	0.557880	0.030*
H5B	0.343271	0.700320	0.556573	0.030*
C6	0.39219 (18)	0.71948 (12)	0.63788 (9)	0.0511 (6)
H6A	0.342763	0.752701	0.645016	0.077*
H6B	0.452717	0.733281	0.655859	0.077*
H6C	0.371738	0.677665	0.654686	0.077*
C7	0.36944 (10)	0.60644 (7)	0.44480 (6)	0.0165 (3)
H7A	0.327370	0.621531	0.476771	0.020*
H7B	0.342369	0.565035	0.429571	0.020*
C8	0.36850 (10)	0.65694 (7)	0.39715 (6)	0.0166 (3)
C9	0.33533 (12)	0.64208 (8)	0.34185 (7)	0.0244 (3)
H9	0.315180	0.598704	0.333275	0.029*
C10	0.33117 (14)	0.68966 (9)	0.29891 (7)	0.0307 (4)
H10	0.308091	0.678781	0.261308	0.037*
C11	0.36055 (12)	0.75277 (8)	0.31084 (7)	0.0274 (3)
H11	0.358304	0.785303	0.281391	0.033*
C12	0.39331 (12)	0.76856 (8)	0.36582 (7)	0.0251 (3)
H12	0.413254	0.812041	0.374137	0.030*
C13	0.39710 (11)	0.72112 (7)	0.40881 (7)	0.0213 (3)
H13	0.419338	0.732378	0.446504	0.026*
C14	0.69587 (11)	0.47650 (7)	0.43833 (6)	0.0183 (3)
H14A	0.656066	0.439885	0.423677	0.022*
H14B	0.738948	0.458867	0.468750	0.022*
C15	0.75593 (11)	0.50283 (7)	0.38929 (7)	0.0203 (3)
C16	0.81634 (13)	0.55593 (9)	0.39759 (8)	0.0322 (4)
H16	0.819609	0.576513	0.434524	0.039*
C17	0.87241 (15)	0.57927 (11)	0.35177 (10)	0.0448 (5)
H17	0.913216	0.616021	0.357349	0.054*
C18	0.86840 (16)	0.54888 (12)	0.29852 (9)	0.0502 (6)
H18	0.906340	0.564852	0.267296	0.060*
C19	0.81003 (17)	0.49574 (14)	0.29031 (9)	0.0531 (6)
H19	0.808579	0.474401	0.253665	0.064*
C20	0.75310 (14)	0.47304 (11)	0.33530 (8)	0.0359 (4)
H20	0.711729	0.436711	0.329088	0.043*
C21	0.53478 (12)	0.53288 (7)	0.62841 (6)	0.0187 (3)
H21A	0.578707	0.495664	0.635751	0.022*
H21B	0.468166	0.516065	0.630638	0.022*
C22	0.54884 (11)	0.58323 (7)	0.67550 (6)	0.0176 (3)
C23	0.49784 (12)	0.57583 (8)	0.72721 (7)	0.0245 (3)
H23	0.452966	0.541066	0.731165	0.029*
C24	0.51226 (15)	0.61887 (9)	0.77281 (8)	0.0345 (4)
H24	0.477983	0.613030	0.808101	0.041*
C25	0.57620 (15)	0.67030 (9)	0.76734 (8)	0.0367 (4)
H25	0.585720	0.699784	0.798724	0.044*
C26	0.62617 (13)	0.67864 (9)	0.71606 (8)	0.0314 (4)
H26	0.669463	0.714301	0.711935	0.038*
C27	0.61321 (12)	0.63491 (8)	0.67046 (7)	0.0235 (3)
H27	0.648673	0.640416	0.635552	0.028*
C28	0.69878 (11)	0.70730 (7)	0.50334 (8)	0.0265 (3)
H28A	0.738109	0.704796	0.467594	0.032*
H28B	0.742709	0.703359	0.536972	0.032*
C29	0.65014 (11)	0.77258 (7)	0.50558 (8)	0.0239 (3)
C30A	0.6403 (5)	0.7980 (3)	0.5626 (3)	0.0315 (10)	0.622 (6)
H30A	0.665294	0.774756	0.594985	0.038*	0.622 (6)
C31A	0.5928 (4)	0.8580 (3)	0.5702 (3)	0.0481 (14)	0.622 (6)
H31A	0.585279	0.875671	0.608127	0.058*	0.622 (6)
C32A	0.5566 (4)	0.8918 (3)	0.5222 (3)	0.0537 (19)	0.622 (6)
H32A	0.522712	0.931728	0.527460	0.064*	0.622 (6)
C33A	0.5702 (4)	0.8671 (3)	0.4674 (3)	0.0469 (14)	0.622 (6)
H33A	0.548872	0.890924	0.434437	0.056*	0.622 (6)
C34A	0.6162 (5)	0.8060 (4)	0.4604 (3)	0.0316 (12)	0.622 (6)
H34A	0.623117	0.788312	0.422439	0.038*	0.622 (6)
C30B	0.6217 (9)	0.8103 (6)	0.5519 (6)	0.0315 (10)	0.378 (6)
H30B	0.627972	0.793120	0.590048	0.038*	0.378 (6)
C31B	0.5844 (9)	0.8723 (5)	0.5447 (5)	0.0481 (14)	0.378 (6)
H31B	0.569423	0.898344	0.577594	0.058*	0.378 (6)
C32B	0.5695 (7)	0.8957 (5)	0.4912 (5)	0.0537 (19)	0.378 (6)
H32B	0.540897	0.937667	0.487170	0.064*	0.378 (6)
C33B	0.5937 (7)	0.8614 (5)	0.4418 (5)	0.0469 (14)	0.378 (6)
H33B	0.581289	0.879622	0.404560	0.056*	0.378 (6)
C34B	0.6354 (10)	0.8014 (8)	0.4466 (6)	0.0316 (12)	0.378 (6)
H34B	0.654954	0.778093	0.412860	0.038*	0.378 (6)

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Zn1	0.01229 (10)	0.01109 (9)	0.01314 (10)	−0.00114 (8)	0.00099 (8)	0.00026 (7)
Zn2	0.01630 (8)	0.01636 (8)	0.01610 (8)	−0.00198 (6)	0.00180 (6)	0.00330 (6)
Zn3	0.01291 (8)	0.01511 (7)	0.01865 (8)	−0.00022 (6)	−0.00094 (6)	−0.00047 (6)
Zn4	0.01456 (8)	0.01290 (7)	0.01852 (8)	0.00077 (6)	0.00031 (6)	−0.00188 (6)
O1	0.0126 (5)	0.0138 (4)	0.0167 (5)	−0.0005 (4)	−0.0009 (4)	0.0020 (4)
O2	0.0136 (5)	0.0136 (4)	0.0169 (5)	0.0001 (4)	0.0029 (4)	−0.0003 (4)
O3	0.0157 (5)	0.0137 (4)	0.0134 (4)	−0.0006 (4)	0.0008 (4)	0.0002 (3)
O4	0.0141 (5)	0.0124 (4)	0.0218 (5)	−0.0035 (4)	0.0002 (4)	0.0010 (4)
C1	0.0266 (8)	0.0224 (7)	0.0215 (7)	−0.0033 (6)	0.0026 (6)	0.0062 (6)
C2	0.0462 (12)	0.0482 (11)	0.0205 (8)	−0.0070 (9)	0.0028 (8)	0.0012 (8)
C3	0.0167 (7)	0.0244 (8)	0.0332 (9)	0.0026 (6)	−0.0041 (6)	−0.0029 (6)
C4	0.0323 (10)	0.0514 (12)	0.0400 (11)	0.0011 (9)	−0.0170 (9)	0.0031 (9)
C5	0.0238 (8)	0.0194 (7)	0.0309 (8)	0.0055 (6)	0.0018 (7)	−0.0023 (6)
C6	0.0640 (15)	0.0543 (13)	0.0348 (11)	0.0368 (12)	0.0078 (10)	−0.0049 (9)
C7	0.0137 (6)	0.0165 (6)	0.0195 (6)	−0.0011 (5)	−0.0014 (5)	0.0029 (5)
C8	0.0114 (6)	0.0190 (6)	0.0193 (7)	0.0022 (5)	0.0006 (5)	0.0033 (5)
C9	0.0281 (9)	0.0220 (7)	0.0231 (8)	0.0004 (6)	−0.0053 (6)	0.0004 (6)
C10	0.0382 (10)	0.0339 (9)	0.0200 (8)	0.0024 (8)	−0.0069 (7)	0.0044 (7)
C11	0.0273 (9)	0.0296 (8)	0.0251 (8)	0.0053 (7)	0.0001 (7)	0.0118 (7)
C12	0.0262 (8)	0.0195 (7)	0.0295 (8)	0.0000 (6)	0.0023 (7)	0.0069 (6)
C13	0.0226 (8)	0.0207 (7)	0.0206 (7)	−0.0020 (6)	−0.0007 (6)	0.0025 (6)
C14	0.0190 (7)	0.0150 (6)	0.0211 (7)	0.0002 (5)	0.0058 (6)	−0.0003 (5)
C15	0.0170 (7)	0.0226 (7)	0.0212 (7)	0.0054 (6)	0.0045 (6)	0.0026 (6)
C16	0.0311 (9)	0.0302 (9)	0.0352 (9)	−0.0039 (7)	0.0129 (8)	0.0029 (7)
C17	0.0299 (10)	0.0421 (11)	0.0623 (14)	0.0000 (9)	0.0204 (10)	0.0209 (10)
C18	0.0349 (11)	0.0768 (16)	0.0389 (11)	0.0217 (11)	0.0231 (9)	0.0293 (11)
C19	0.0420 (13)	0.0930 (19)	0.0244 (9)	0.0135 (13)	0.0133 (9)	0.0001 (11)
C20	0.0273 (9)	0.0542 (12)	0.0263 (9)	0.0053 (9)	0.0065 (7)	−0.0079 (8)
C21	0.0249 (8)	0.0169 (6)	0.0142 (6)	−0.0019 (6)	0.0009 (6)	−0.0005 (5)
C22	0.0184 (7)	0.0176 (6)	0.0168 (6)	0.0034 (5)	−0.0014 (5)	−0.0020 (5)
C23	0.0292 (9)	0.0231 (7)	0.0213 (7)	0.0004 (6)	0.0046 (6)	−0.0030 (6)
C24	0.0459 (11)	0.0347 (9)	0.0230 (8)	0.0001 (8)	0.0103 (8)	−0.0096 (7)
C25	0.0446 (12)	0.0366 (10)	0.0288 (9)	−0.0025 (8)	0.0021 (8)	−0.0179 (8)
C26	0.0282 (9)	0.0303 (9)	0.0358 (9)	−0.0068 (7)	−0.0001 (7)	−0.0130 (7)
C27	0.0209 (8)	0.0264 (8)	0.0231 (7)	−0.0025 (6)	0.0024 (6)	−0.0051 (6)
C28	0.0169 (7)	0.0164 (7)	0.0463 (10)	−0.0056 (6)	−0.0026 (7)	0.0013 (7)
C29	0.0163 (7)	0.0147 (6)	0.0409 (9)	−0.0062 (5)	−0.0014 (7)	−0.0022 (6)
C30A	0.022 (3)	0.023 (3)	0.049 (3)	0.0004 (17)	−0.0027 (18)	−0.0082 (19)
C31A	0.0339 (17)	0.031 (2)	0.080 (4)	−0.0042 (17)	0.005 (3)	−0.025 (3)
C32A	0.0207 (19)	0.0223 (13)	0.118 (6)	0.0013 (12)	−0.002 (3)	−0.016 (3)
C33A	0.034 (3)	0.0245 (15)	0.082 (5)	−0.0024 (17)	−0.020 (2)	0.009 (3)
C34A	0.027 (3)	0.0264 (16)	0.041 (4)	−0.008 (2)	−0.005 (2)	0.007 (2)
C30B	0.022 (3)	0.023 (3)	0.049 (3)	0.0004 (17)	−0.0027 (18)	−0.0082 (19)
C31B	0.0339 (17)	0.031 (2)	0.080 (4)	−0.0042 (17)	0.005 (3)	−0.025 (3)
C32B	0.0207 (19)	0.0223 (13)	0.118 (6)	0.0013 (12)	−0.002 (3)	−0.016 (3)
C33B	0.034 (3)	0.0245 (15)	0.082 (5)	−0.0024 (17)	−0.020 (2)	0.009 (3)
C34B	0.027 (3)	0.0264 (16)	0.041 (4)	−0.008 (2)	−0.005 (2)	0.007 (2)

Geometric parameters (Å, º) top

Zn1—O1	2.1148 (9)	C11—H11	0.9500
Zn1—O2	2.1062 (10)	C12—C13	1.386 (2)
Zn1—O3	2.1332 (9)	C12—H12	0.9500
Zn1—O2ⁱ	2.1062 (10)	C13—H13	0.9500
Zn1—O1ⁱ	2.1149 (9)	C14—C15	1.504 (2)
Zn1—O3ⁱ	2.1332 (9)	C14—H14A	0.9900
Zn1—Zn3ⁱ	3.0854 (2)	C14—H14B	0.9900
Zn1—Zn3	3.0854 (2)	C15—C20	1.385 (2)
Zn1—Zn2ⁱ	3.1442 (2)	C15—C16	1.385 (2)
Zn1—Zn2	3.1443 (2)	C16—C17	1.396 (2)
Zn2—O1	2.0596 (10)	C16—H16	0.9500
Zn2—O2	2.0922 (10)	C17—C18	1.376 (3)
Zn2—O4	2.1203 (10)	C17—H17	0.9500
Zn2—Zn3	3.1005 (2)	C18—C19	1.369 (4)
Zn2—Zn4	3.1180 (2)	C18—H18	0.9500
Zn3—O2	2.0631 (10)	C19—C20	1.384 (3)
Zn3—O3	2.0524 (10)	C19—H19	0.9500
Zn3—O4	2.0553 (10)	C20—H20	0.9500
Zn3—Zn4	3.0771 (2)	C21—C22	1.5072 (19)
Zn4—O1	2.1228 (10)	C21—H21A	0.9900
Zn4—O3	2.0858 (10)	C21—H21B	0.9900
Zn4—O4	2.0511 (10)	C22—C27	1.389 (2)
Zn2—C1	1.9637 (15)	C22—C23	1.395 (2)
Zn3—C3	1.9655 (16)	C23—C24	1.384 (2)
Zn4—C5	1.9695 (15)	C23—H23	0.9500
O1—C7	1.4407 (17)	C24—C25	1.382 (3)
O2—C14	1.4385 (17)	C24—H24	0.9500
O3—C21	1.4282 (16)	C25—C26	1.381 (3)
O4—C28	1.4456 (17)	C25—H25	0.9500
C1—C2	1.516 (2)	C26—C27	1.390 (2)
C1—H1A	0.9900	C26—H26	0.9500
C1—H1B	0.9900	C27—H27	0.9500
C2—H2A	0.9800	C28—C29	1.496 (2)
C2—H2B	0.9800	C28—H28A	0.9900
C2—H2C	0.9800	C28—H28B	0.9900
C3—C4	1.516 (3)	C29—C34A	1.332 (9)
C3—H3A	0.9900	C29—C30B	1.374 (15)
C3—H3B	0.9900	C29—C30A	1.418 (8)
C4—H4A	0.9800	C29—C34B	1.495 (16)
C4—H4B	0.9800	C30A—C31A	1.404 (7)
C4—H4C	0.9800	C30A—H30A	0.9500
C5—C6	1.504 (3)	C31A—C32A	1.398 (8)
C5—H5A	0.9900	C31A—H31A	0.9500
C5—H5B	0.9900	C32A—C33A	1.372 (7)
C6—H6A	0.9800	C32A—H32A	0.9500
C6—H6B	0.9800	C33A—C34A	1.411 (9)
C6—H6C	0.9800	C33A—H33A	0.9500
C7—C8	1.5061 (19)	C34A—H34A	0.9500
C7—H7A	0.9900	C30B—C31B	1.379 (13)
C7—H7B	0.9900	C30B—H30B	0.9500
C8—C9	1.388 (2)	C31B—C32B	1.336 (15)
C8—C13	1.396 (2)	C31B—H31B	0.9500
C9—C10	1.388 (2)	C32B—C33B	1.379 (12)
C9—H9	0.9500	C32B—H32B	0.9500
C10—C11	1.380 (3)	C33B—C34B	1.362 (19)
C10—H10	0.9500	C33B—H33B	0.9500
C11—C12	1.384 (2)	C34B—H34B	0.9500

O2—Zn1—O1	81.39 (4)	C4—C3—Zn3	118.74 (13)
O2—Zn1—O1ⁱ	98.61 (4)	C4—C3—H3A	107.6
O1—Zn1—O3	81.72 (4)	Zn3—C3—H3A	107.6
O1—Zn1—O3ⁱ	98.28 (4)	C4—C3—H3B	107.6
O2—Zn1—O3	82.72 (4)	Zn3—C3—H3B	107.6
O2—Zn1—O3ⁱ	97.28 (4)	H3A—C3—H3B	107.1
O2ⁱ—Zn1—O2	180.0	C3—C4—H4A	109.5
O2ⁱ—Zn1—O1	98.61 (4)	C3—C4—H4B	109.5
O2ⁱ—Zn1—O1ⁱ	81.39 (4)	H4A—C4—H4B	109.5
O1—Zn1—O1ⁱ	180.00 (2)	C3—C4—H4C	109.5
O2ⁱ—Zn1—O3ⁱ	82.72 (4)	H4A—C4—H4C	109.5
O1ⁱ—Zn1—O3ⁱ	81.72 (4)	H4B—C4—H4C	109.5
O2ⁱ—Zn1—O3	97.29 (4)	C6—C5—Zn4	120.43 (12)
O1ⁱ—Zn1—O3	98.28 (4)	C6—C5—H5A	107.2
O3ⁱ—Zn1—O3	180.0	Zn4—C5—H5A	107.2
O2ⁱ—Zn1—Zn3ⁱ	41.73 (3)	C6—C5—H5B	107.2
O2—Zn1—Zn3ⁱ	138.27 (3)	Zn4—C5—H5B	107.2
O1—Zn1—Zn3ⁱ	96.16 (3)	H5A—C5—H5B	106.9
O1ⁱ—Zn1—Zn3ⁱ	83.84 (3)	C5—C6—H6A	109.5
O3ⁱ—Zn1—Zn3ⁱ	41.51 (3)	C5—C6—H6B	109.5
O3—Zn1—Zn3ⁱ	138.49 (3)	H6A—C6—H6B	109.5
O2ⁱ—Zn1—Zn3	138.27 (3)	C5—C6—H6C	109.5
O2—Zn1—Zn3	41.73 (3)	H6A—C6—H6C	109.5
O1—Zn1—Zn3	83.84 (3)	H6B—C6—H6C	109.5
O1ⁱ—Zn1—Zn3	96.16 (3)	O1—C7—C8	113.44 (12)
O3ⁱ—Zn1—Zn3	138.49 (3)	O1—C7—H7A	108.9
O3—Zn1—Zn3	41.51 (3)	C8—C7—H7A	108.9
Zn3ⁱ—Zn1—Zn3	180.0	O1—C7—H7B	108.9
O2ⁱ—Zn1—Zn2ⁱ	41.33 (3)	C8—C7—H7B	108.9
O2—Zn1—Zn2ⁱ	138.67 (3)	H7A—C7—H7B	107.7
O1—Zn1—Zn2ⁱ	139.53 (3)	C9—C8—C13	118.45 (13)
O1ⁱ—Zn1—Zn2ⁱ	40.47 (3)	C9—C8—C7	121.44 (13)
O3ⁱ—Zn1—Zn2ⁱ	84.25 (3)	C13—C8—C7	120.03 (13)
O3—Zn1—Zn2ⁱ	95.75 (3)	C10—C9—C8	120.97 (15)
Zn3ⁱ—Zn1—Zn2ⁱ	59.687 (5)	C10—C9—H9	119.5
Zn3—Zn1—Zn2ⁱ	120.313 (5)	C8—C9—H9	119.5
O2ⁱ—Zn1—Zn2	138.66 (3)	C11—C10—C9	119.99 (16)
O2—Zn1—Zn2	41.34 (3)	C11—C10—H10	120.0
O1—Zn1—Zn2	40.47 (3)	C9—C10—H10	120.0
O1ⁱ—Zn1—Zn2	139.53 (3)	C10—C11—C12	119.83 (15)
O3ⁱ—Zn1—Zn2	95.75 (3)	C10—C11—H11	120.1
O3—Zn1—Zn2	84.25 (3)	C12—C11—H11	120.1
Zn3ⁱ—Zn1—Zn2	120.313 (4)	C11—C12—C13	120.21 (15)
Zn3—Zn1—Zn2	59.687 (5)	C11—C12—H12	119.9
Zn2ⁱ—Zn1—Zn2	180.0	C13—C12—H12	119.9
C1—Zn2—O1	133.35 (6)	C12—C13—C8	120.54 (15)
C1—Zn2—O2	134.74 (6)	C12—C13—H13	119.7
O1—Zn2—O2	83.04 (4)	C8—C13—H13	119.7
C1—Zn2—O4	121.72 (5)	O2—C14—C15	113.07 (12)
O1—Zn2—O4	82.80 (4)	O2—C14—H14A	109.0
O2—Zn2—O4	82.36 (4)	C15—C14—H14A	109.0
C1—Zn2—Zn3	141.11 (5)	O2—C14—H14B	109.0
O1—Zn2—Zn3	84.32 (3)	C15—C14—H14B	109.0
O2—Zn2—Zn3	41.38 (3)	H14A—C14—H14B	107.8
O4—Zn2—Zn3	41.25 (3)	C20—C15—C16	119.02 (16)
C1—Zn2—Zn4	138.45 (5)	C20—C15—C14	120.08 (15)
O1—Zn2—Zn4	42.58 (3)	C16—C15—C14	120.88 (14)
O2—Zn2—Zn4	85.63 (3)	C15—C16—C17	120.13 (19)
O4—Zn2—Zn4	40.79 (3)	C15—C16—H16	119.9
Zn3—Zn2—Zn4	59.316 (6)	C17—C16—H16	119.9
C1—Zn2—Zn1	153.53 (5)	C18—C17—C16	119.8 (2)
O1—Zn2—Zn1	41.80 (3)	C18—C17—H17	120.1
O2—Zn2—Zn1	41.67 (3)	C16—C17—H17	120.1
O4—Zn2—Zn1	84.74 (3)	C19—C18—C17	120.34 (18)
Zn3—Zn2—Zn1	59.214 (4)	C19—C18—H18	119.8
Zn4—Zn2—Zn1	60.975 (5)	C17—C18—H18	119.8
C3—Zn3—O3	133.87 (6)	C18—C19—C20	120.1 (2)
C3—Zn3—O4	128.33 (6)	C18—C19—H19	119.9
C3—Zn3—O2	124.43 (6)	C20—C19—H19	119.9
O3—Zn3—O2	85.79 (4)	C19—C20—C15	120.6 (2)
O4—Zn3—O2	84.67 (4)	C19—C20—H20	119.7
O3—Zn3—O4	83.54 (4)	C15—C20—H20	119.7
C3—Zn3—Zn4	148.06 (5)	O3—C21—C22	114.13 (12)
O3—Zn3—Zn4	42.38 (3)	O3—C21—H21A	108.7
O4—Zn3—Zn4	41.41 (3)	C22—C21—H21A	108.7
O2—Zn3—Zn4	87.20 (3)	O3—C21—H21B	108.7
C3—Zn3—Zn1	143.80 (5)	C22—C21—H21B	108.7
O3—Zn3—Zn1	43.53 (3)	H21A—C21—H21B	107.6
O4—Zn3—Zn1	87.36 (3)	C27—C22—C23	118.80 (14)
O2—Zn3—Zn1	42.81 (3)	C27—C22—C21	122.81 (13)
Zn4—Zn3—Zn1	62.072 (5)	C23—C22—C21	118.32 (14)
C3—Zn3—Zn2	139.39 (5)	C24—C23—C22	120.35 (16)
O3—Zn3—Zn2	86.70 (3)	C24—C23—H23	119.8
O4—Zn3—Zn2	42.86 (3)	C22—C23—H23	119.8
O2—Zn3—Zn2	42.10 (3)	C25—C24—C23	120.46 (16)
Zn4—Zn3—Zn2	60.624 (6)	C25—C24—H24	119.8
Zn1—Zn3—Zn2	61.099 (5)	C23—C24—H24	119.8
C5—Zn4—O4	135.42 (6)	C26—C25—C24	119.71 (16)
C5—Zn4—O3	135.05 (6)	C26—C25—H25	120.1
C5—Zn4—O1	118.43 (6)	C24—C25—H25	120.1
O3—Zn4—O1	82.65 (4)	C25—C26—C27	120.09 (16)
O4—Zn4—O1	82.94 (4)	C25—C26—H26	120.0
O4—Zn4—O3	82.82 (4)	C27—C26—H26	120.0
C5—Zn4—Zn3	157.64 (5)	C22—C27—C26	120.57 (15)
O4—Zn4—Zn3	41.52 (3)	C22—C27—H27	119.7
O3—Zn4—Zn3	41.55 (3)	C26—C27—H27	119.7
O1—Zn4—Zn3	83.93 (3)	O4—C28—C29	113.10 (13)
C5—Zn4—Zn2	137.08 (5)	O4—C28—H28A	109.0
O4—Zn4—Zn2	42.48 (3)	C29—C28—H28A	109.0
O3—Zn4—Zn2	85.68 (3)	O4—C28—H28B	109.0
O1—Zn4—Zn2	41.03 (3)	C29—C28—H28B	109.0
Zn3—Zn4—Zn2	60.059 (5)	H28A—C28—H28B	107.8
C7—O1—Zn2	124.31 (8)	C34A—C29—C30A	120.2 (4)
C7—O1—Zn1	120.53 (8)	C30B—C29—C34B	116.5 (7)
Zn2—O1—Zn1	97.73 (4)	C34A—C29—C28	126.2 (3)
C7—O1—Zn4	115.09 (8)	C30B—C29—C28	131.0 (4)
Zn2—O1—Zn4	96.39 (4)	C30A—C29—C28	113.7 (2)
Zn1—O1—Zn4	97.14 (4)	C34B—C29—C28	112.4 (6)
C14—O2—Zn3	114.51 (8)	C31A—C30A—C29	118.8 (4)
C14—O2—Zn2	125.41 (8)	C31A—C30A—H30A	120.6
Zn3—O2—Zn2	96.51 (4)	C29—C30A—H30A	120.6
C14—O2—Zn1	121.57 (8)	C32A—C31A—C30A	120.1 (5)
Zn3—O2—Zn1	95.46 (4)	C32A—C31A—H31A	120.0
Zn2—O2—Zn1	96.99 (4)	C30A—C31A—H31A	120.0
C21—O3—Zn3	122.12 (9)	C33A—C32A—C31A	119.8 (5)
C21—O3—Zn4	122.13 (8)	C33A—C32A—H32A	120.1
Zn3—O3—Zn4	96.07 (4)	C31A—C32A—H32A	120.1
C21—O3—Zn1	117.80 (8)	C32A—C33A—C34A	119.6 (6)
Zn3—O3—Zn1	94.96 (4)	C32A—C33A—H33A	120.2
Zn4—O3—Zn1	97.71 (4)	C34A—C33A—H33A	120.2
C28—O4—Zn4	128.40 (9)	C29—C34A—C33A	121.6 (5)
C28—O4—Zn3	114.24 (9)	C29—C34A—H34A	119.2
Zn4—O4—Zn3	97.07 (4)	C33A—C34A—H34A	119.2
C28—O4—Zn2	118.16 (10)	C29—C30B—C31B	122.0 (10)
Zn4—O4—Zn2	96.73 (4)	C29—C30B—H30B	119.0
Zn3—O4—Zn2	95.88 (4)	C31B—C30B—H30B	119.0
C2—C1—Zn2	118.11 (12)	C32B—C31B—C30B	119.9 (10)
C2—C1—H1A	107.8	C32B—C31B—H31B	120.1
Zn2—C1—H1A	107.8	C30B—C31B—H31B	120.1
C2—C1—H1B	107.8	C31B—C32B—C33B	122.8 (10)
Zn2—C1—H1B	107.8	C31B—C32B—H32B	118.6
H1A—C1—H1B	107.1	C33B—C32B—H32B	118.6
C1—C2—H2A	109.5	C34B—C33B—C32B	119.6 (11)
C1—C2—H2B	109.5	C34B—C33B—H33B	120.2
H2A—C2—H2B	109.5	C32B—C33B—H33B	120.2
C1—C2—H2C	109.5	C33B—C34B—C29	119.1 (9)
H2A—C2—H2C	109.5	C33B—C34B—H34B	120.4
H2B—C2—H2C	109.5	C29—C34B—H34B	120.4

Zn2—O1—C7—C8	−22.61 (16)	C27—C22—C23—C24	−0.8 (2)
Zn1—O1—C7—C8	−148.87 (9)	C21—C22—C23—C24	176.55 (16)
Zn4—O1—C7—C8	95.31 (12)	C22—C23—C24—C25	1.0 (3)
O1—C7—C8—C9	120.11 (15)	C23—C24—C25—C26	−0.2 (3)
O1—C7—C8—C13	−62.97 (18)	C24—C25—C26—C27	−0.9 (3)
C13—C8—C9—C10	0.4 (2)	C23—C22—C27—C26	−0.3 (2)
C7—C8—C9—C10	177.39 (15)	C21—C22—C27—C26	−177.53 (15)
C8—C9—C10—C11	0.2 (3)	C25—C26—C27—C22	1.2 (3)
C9—C10—C11—C12	−0.6 (3)	Zn4—O4—C28—C29	−31.3 (2)
C10—C11—C12—C13	0.3 (3)	Zn3—O4—C28—C29	−153.19 (12)
C11—C12—C13—C8	0.3 (2)	Zn2—O4—C28—C29	95.18 (15)
C9—C8—C13—C12	−0.7 (2)	O4—C28—C29—C34A	−85.6 (5)
C7—C8—C13—C12	−177.71 (14)	O4—C28—C29—C30B	88.2 (8)
Zn3—O2—C14—C15	−97.35 (12)	O4—C28—C29—C30A	93.4 (4)
Zn2—O2—C14—C15	21.14 (17)	O4—C28—C29—C34B	−95.0 (7)
Zn1—O2—C14—C15	148.88 (10)	C34A—C29—C30A—C31A	1.1 (9)
O2—C14—C15—C20	−124.89 (16)	C28—C29—C30A—C31A	−177.9 (5)
O2—C14—C15—C16	56.6 (2)	C29—C30A—C31A—C32A	−0.3 (9)
C20—C15—C16—C17	0.8 (3)	C30A—C31A—C32A—C33A	−2.0 (9)
C14—C15—C16—C17	179.26 (16)	C31A—C32A—C33A—C34A	3.4 (8)
C15—C16—C17—C18	−0.8 (3)	C30A—C29—C34A—C33A	0.3 (9)
C16—C17—C18—C19	−0.3 (3)	C28—C29—C34A—C33A	179.2 (4)
C17—C18—C19—C20	1.3 (3)	C32A—C33A—C34A—C29	−2.5 (9)
C18—C19—C20—C15	−1.3 (3)	C34B—C29—C30B—C31B	−2.0 (16)
C16—C15—C20—C19	0.3 (3)	C28—C29—C30B—C31B	174.6 (8)
C14—C15—C20—C19	−178.22 (18)	C29—C30B—C31B—C32B	4.2 (18)
Zn3—O3—C21—C22	79.13 (14)	C30B—C31B—C32B—C33B	−2.9 (17)
Zn4—O3—C21—C22	−43.68 (16)	C31B—C32B—C33B—C34B	−0.6 (16)
Zn1—O3—C21—C22	−164.36 (10)	C32B—C33B—C34B—C29	2.7 (17)
O3—C21—C22—C27	−29.7 (2)	C30B—C29—C34B—C33B	−1.4 (16)
O3—C21—C22—C23	153.07 (14)	C28—C29—C34B—C33B	−178.7 (9)

Symmetry code: (i) −x+1, −y+1, −z+1.

Catalytic experimental data for ε-caprolactone polymerization using Mg(BHT)₂(THF)₂ precatalyst (BHT is the 2,6-di-tert-butyl-4-methylphenoxide anion and THF is tetrahydrofuran) and different initiators ROH ([ε-CL] = 2 M, 293 K) top

M_n is number average molecular mass, M_n,theo is the theoretically calculated M_n, Đ_M is a polydispersity index determined as Đ_M = M_w/M_n, where M_w is the weight average molecular mass, and Conv. is a monomer-to-polymer conversion value.

Run	Catalyst	ROH activator	ε-CL/ROH	Reaction time (min)	Conv. (%)	M_n,theo.^a	M_{n, NMR}^b	M_n,GPC^c	Đ_M^c
1	(1)	ⁱPrOH	100	20	>99	11470	12940	13120	1.30
2	(1)	^tBuOH	100	20	11	1330	n.d.	n.d.	n.d.
3	(1)	^tBuOH	100	360	89	10230	14110	23800	1.76
4	(1)	^tBuCH₂OH	100	20	>99	11300	12170	11200	1.24
5	(1)	Cholesterol	60	20	>99	7240	7050	6940	1.37
6	(1)	Cyclohexyl-protected furanose	75	20	>98	8820	9130	7740	2.14
7	(2)	no	100	20	35	4100	n.d.	8200	3.45
8	(2)	no	100	60	98	11290	n.d.	16400	2.82
9	(3)	no	100	60	33	3870	7530	6400	3.22

Notes: (a) M_n,theo = MW_ε_-CL × [M]₀/[I]₀ × conversion + MW_R_OH, where MW_ε_-CL is the molecular weight of ε-CL, MW_R_OH is the molecular weight of the initiator and [M]₀/[I]₀ is the monomer-to-initiator initial concentration ratio; (b) determined from ¹H NMR spectra by analysis of signal integration of RO and PCL fragments, see the supporting information; (c) determined by GPC versus polystyrene standards and corrected by a factor of 0.56 (Save et al., 2002).

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