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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 μ22O,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-κOOO)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.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S2053229618005090/lg3221sup1.cif
Contains datablocks Mg, Al, Zn, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S2053229618005090/lg3221Mgsup2.hkl
Contains datablock Mg

cdx

Chemdraw file https://doi.org/10.1107/S2053229618005090/lg3221Mgsup6.cdx
Supplementary material

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S2053229618005090/lg3221Alsup3.hkl
Contains datablock Al

cdx

Chemdraw file https://doi.org/10.1107/S2053229618005090/lg3221Alsup5.cdx
Supplementary material

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S2053229618005090/lg3221Znsup4.hkl
Contains datablock Zn

cdx

Chemdraw file https://doi.org/10.1107/S2053229618005090/lg3221Znsup7.cdx
Supplementary material

pdf

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
Mr = 607.18Dx = 1.099 Mg m3
Monoclinic, P21Mo Kα radiation, λ = 0.71073 Å
a = 16.847 (3) ÅCell parameters from 999 reflections
b = 15.6786 (18) Åθ = 3–25°
c = 21.787 (2) ŵ = 0.08 mm1
β = 106.954 (4)°T = 120 K
V = 5504.9 (12) Å3Block, colourless
Z = 60.48 × 0.40 × 0.37 mm
Data collection top
Bruker SMART APEXII
diffractometer
29225 independent reflections
Radiation source: fine-focus sealed tube20602 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.036
ω scansθmax = 29.0°, θmin = 1.0°
Absorption correction: multi-scan
(SADABS; Bruker, 2008)
h = 2222
Tmin = 0.951, Tmax = 0.975k = 2121
69149 measured reflectionsl = 2929
Refinement top
Refinement on F2Hydrogen site location: inferred from neighbouring sites
Least-squares matrix: fullH-atom parameters constrained
R[F2 > 2σ(F2)] = 0.047 w = 1/[σ2(Fo2) + (0.0599P)2]
where P = (Fo2 + 2Fc2)/3
wR(F2) = 0.122(Δ/σ)max = 0.001
S = 0.98Δρmax = 0.27 e Å3
29225 reflectionsΔρmin = 0.20 e Å3
1238 parametersAbsolute structure: Refined as an inversion twin
17 restraintsAbsolute 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
xyzUiso*/UeqOcc. (<1)
Mg10.17592 (5)0.27788 (5)0.09003 (4)0.01458 (16)
O1A0.20462 (10)0.21640 (10)0.16622 (7)0.0186 (3)
C1A0.22385 (13)0.16511 (15)0.21712 (10)0.0147 (4)
C2A0.19674 (14)0.07843 (15)0.21239 (11)0.0174 (5)
C3A0.21622 (14)0.02827 (15)0.26792 (11)0.0178 (5)
H3A0.1968220.0289280.2645810.021*
C4A0.26265 (14)0.05811 (15)0.32782 (11)0.0175 (5)
C5A0.29009 (14)0.14227 (15)0.33133 (11)0.0185 (5)
H5A0.3223600.1635350.3717350.022*
C6A0.27261 (14)0.19696 (14)0.27851 (11)0.0160 (5)
C7A0.14616 (17)0.03859 (16)0.14826 (11)0.0264 (6)
C8A0.06190 (17)0.0843 (2)0.12368 (13)0.0368 (7)
H8A0.0329590.0819970.1566810.055*
H8B0.0281880.0559730.0846680.055*
H8C0.0709300.1439250.1140530.055*
C9A0.1283 (2)0.05665 (18)0.15546 (13)0.0417 (8)
H9A0.0946560.0630190.1850340.063*
H9B0.1808420.0873490.1724540.063*
H9C0.0981540.0801700.1134610.063*
C10A0.19456 (19)0.04316 (16)0.09819 (12)0.0322 (7)
H10A0.2090790.1026120.0926670.048*
H10B0.1599900.0206680.0571110.048*
H10C0.2453450.0090950.1129640.048*
C11A0.28155 (16)0.00094 (16)0.38607 (11)0.0233 (5)
H11A0.2634640.0573350.3727450.035*
H11B0.2520410.0218250.4157650.035*
H11C0.3414030.0012340.4075100.035*
C12A0.30524 (14)0.28902 (15)0.28699 (11)0.0190 (5)
C13A0.35577 (17)0.30896 (17)0.35697 (12)0.0295 (6)
H13A0.3773560.3673120.3595300.044*
H13B0.4021330.2687830.3707900.044*
H13C0.3198620.3034350.3849560.044*
C14A0.23293 (16)0.35324 (16)0.27005 (12)0.0246 (6)
H14A0.1984840.3434310.2258950.037*
H14B0.2550790.4114340.2739870.037*
H14C0.1992210.3457160.2994940.037*
C15A0.36377 (15)0.30458 (16)0.24538 (12)0.0249 (6)
H15A0.3332250.2962250.2000640.037*
H15B0.4102310.2643320.2577300.037*
H15C0.3850830.3630760.2518780.037*
O2A0.17724 (10)0.23572 (10)0.01027 (7)0.0178 (3)
C16A0.18788 (14)0.17449 (14)0.02957 (10)0.0142 (4)
C17A0.11733 (14)0.14383 (14)0.07949 (10)0.0161 (5)
C18A0.12829 (15)0.07743 (15)0.11847 (11)0.0186 (5)
H18A0.0811800.0564850.1505290.022*
C19A0.20528 (15)0.04013 (15)0.11268 (11)0.0207 (5)
C20A0.27348 (15)0.07282 (14)0.06606 (11)0.0186 (5)
H20A0.3265200.0488100.0620830.022*
C21A0.26779 (14)0.13970 (14)0.02450 (10)0.0160 (5)
C22A0.03165 (14)0.18638 (15)0.09245 (11)0.0187 (5)
C23A0.00309 (15)0.17668 (17)0.03510 (11)0.0254 (6)
H23A0.0349140.2034990.0028130.038*
H23B0.0088600.1159810.0265650.038*
H23C0.0575010.2043780.0449030.038*
C24A0.03380 (15)0.14667 (18)0.15050 (11)0.0272 (6)
H24A0.0150080.1519330.1888770.041*
H24B0.0867380.1766390.1574670.041*
H24C0.0411350.0862570.1419650.041*
C25A0.03941 (17)0.28087 (17)0.10896 (12)0.0282 (6)
H25A0.0800950.3089290.0731410.042*
H25B0.0146010.3088900.1166120.042*
H25C0.0576830.2849510.1476410.042*
C26A0.21425 (17)0.03141 (17)0.15714 (12)0.0273 (6)
H26A0.2662480.0621060.1379340.041*
H26B0.2148610.0074240.1985330.041*
H26C0.1674190.0708930.1636470.041*
C27A0.35116 (13)0.17313 (13)0.02010 (10)0.0170 (5)
C28A0.3468 (2)0.2298 (2)0.07634 (15)0.0265 (7)0.741 (3)
H28A0.3169270.2825180.0597620.040*0.741 (3)
H28B0.4031840.2438150.1026420.040*0.741 (3)
H28C0.3176210.1994380.1025860.040*0.741 (3)
C29A0.4064 (2)0.0971 (2)0.05057 (17)0.0284 (8)0.741 (3)
H29A0.4210460.0645730.0170090.043*0.741 (3)
H29B0.3762290.0601240.0723720.043*0.741 (3)
H29C0.4570780.1180920.0817170.043*0.741 (3)
C30A0.3935 (2)0.2227 (2)0.02217 (17)0.0341 (9)0.741 (3)
H30A0.4005830.1853640.0562470.051*0.741 (3)
H30B0.4478860.2428220.0040320.051*0.741 (3)
H30C0.3590370.2717340.0413690.051*0.741 (3)
C28B0.3593 (6)0.1647 (7)0.0920 (2)0.0265 (7)0.259 (3)
H28D0.4130990.1873430.1172250.040*0.259 (3)
H28E0.3551700.1044640.1026650.040*0.259 (3)
H28F0.3146650.1969380.1018540.040*0.259 (3)
C29B0.4315 (4)0.1327 (6)0.0137 (5)0.0284 (8)0.259 (3)
H29D0.4362300.1436960.0293490.043*0.259 (3)
H29E0.4302880.0710500.0207220.043*0.259 (3)
H29F0.4793050.1576610.0457800.043*0.259 (3)
C30B0.3625 (7)0.2680 (3)0.0065 (5)0.0341 (9)0.259 (3)
H30D0.3621930.2749440.0382180.051*0.259 (3)
H30E0.4154710.2883030.0350320.051*0.259 (3)
H30F0.3169750.3011700.0141990.051*0.259 (3)
O3A0.21528 (10)0.39920 (10)0.08075 (8)0.0204 (4)
C31A0.22131 (17)0.47038 (15)0.12539 (12)0.0254 (6)
H31A0.2722030.4651920.1620490.030*
H31B0.1726270.4711460.1421190.030*
C32A0.22412 (17)0.55161 (15)0.08740 (12)0.0252 (6)
H32A0.2815990.5732890.0966140.030*
H32B0.1887510.5967140.0974960.030*
C33A0.19046 (17)0.52283 (16)0.01743 (12)0.0276 (6)
H33A0.1290320.5232850.0029050.033*
H33B0.2116630.5592280.0114470.033*
C34A0.22418 (18)0.43306 (16)0.02059 (12)0.0278 (6)
H34A0.1917990.3988030.0164300.033*
H34B0.2831270.4334350.0210860.033*
O4A0.06468 (10)0.32664 (11)0.09549 (8)0.0223 (4)
C35A0.00794 (16)0.38130 (18)0.04862 (13)0.0294 (6)
H35A0.0132870.3709000.0051860.035*
H35B0.0201740.4421120.0596230.035*
C36A0.07942 (16)0.3588 (2)0.05082 (14)0.0354 (7)
H36A0.1123610.3334300.0096740.042*
H36B0.1085630.4101560.0596040.042*
C37A0.06624 (17)0.2943 (2)0.10549 (14)0.0395 (7)
H37A0.1045400.3051570.1315100.047*
H37B0.0743440.2351720.0888600.047*
C38A0.02379 (16)0.3098 (2)0.14453 (13)0.0309 (6)
H38A0.0284140.3592610.1735690.037*
H38B0.0476590.2588750.1702270.037*
Mg20.48928 (5)0.78096 (5)0.24224 (3)0.01475 (17)
O1C0.46410 (10)0.71592 (10)0.16788 (7)0.0176 (3)
C1C0.44362 (14)0.66282 (15)0.11796 (11)0.0163 (5)
C2C0.39177 (14)0.69130 (14)0.05679 (11)0.0159 (5)
C3C0.37384 (15)0.63517 (15)0.00495 (11)0.0203 (5)
H3G0.3396400.6546030.0354160.024*
C4C0.40371 (15)0.55210 (15)0.00962 (11)0.0208 (5)
C5C0.45252 (15)0.52463 (15)0.06924 (11)0.0217 (5)
H5G0.4724510.4676130.0733290.026*
C6C0.47381 (15)0.57710 (15)0.12375 (11)0.0194 (5)
C7C0.35692 (15)0.78313 (15)0.04690 (11)0.0196 (5)
C8C0.42852 (17)0.84818 (16)0.06002 (13)0.0283 (6)
H8G0.4057630.9061430.0550180.042*
H8H0.4604800.8391280.0295190.042*
H8I0.4648430.8406270.1038760.042*
C9C0.30162 (15)0.79980 (16)0.09097 (12)0.0238 (5)
H9H0.2798780.8581200.0843010.036*
H9I0.3345190.7926130.1358600.036*
H9J0.2553440.7592510.0807350.036*
C10C0.30240 (17)0.79911 (18)0.02220 (12)0.0314 (6)
H10G0.2803290.8573190.0257380.047*
H10H0.2563430.7583030.0329780.047*
H10I0.3358030.7918930.0518940.047*
C11C0.38602 (16)0.49366 (16)0.04824 (11)0.0251 (6)
H11G0.3273660.4982430.0728730.038*
H11H0.3985630.4346340.0338680.038*
H11I0.4206970.5103080.0753710.038*
C12C0.53072 (17)0.54106 (17)0.18729 (12)0.0275 (6)
C13C0.5520 (2)0.44641 (19)0.18130 (14)0.0479 (9)
H13G0.5006420.4129490.1681490.072*
H13H0.5869010.4256560.2228260.072*
H13I0.5818610.4404230.1491060.072*
C14C0.61309 (16)0.5913 (2)0.20685 (12)0.0346 (7)
H14G0.6389840.5888160.1720340.052*
H14H0.6505430.5660750.2457340.052*
H14I0.6020210.6508730.2152110.052*
C15C0.48823 (18)0.54488 (16)0.24100 (12)0.0305 (6)
H15G0.4377040.5101050.2288930.046*
H15H0.4737830.6041160.2473380.046*
H15I0.5261640.5228540.2809320.046*
O2C0.47794 (9)0.73893 (10)0.31926 (7)0.0168 (3)
C16C0.47035 (14)0.67951 (14)0.36146 (10)0.0150 (5)
C17C0.39140 (14)0.64271 (14)0.35805 (10)0.0164 (5)
C18C0.38813 (15)0.57683 (15)0.40066 (11)0.0218 (5)
H18G0.3359760.5511440.3973600.026*
C19C0.45755 (16)0.54732 (16)0.44750 (12)0.0250 (6)
C20C0.53330 (16)0.58659 (16)0.45229 (11)0.0236 (5)
H20G0.5811320.5677930.4846730.028*
C21C0.54191 (14)0.65251 (15)0.41145 (10)0.0181 (5)
C22C0.30943 (13)0.67441 (13)0.31074 (10)0.0181 (5)
C23C0.23198 (16)0.63238 (19)0.32136 (14)0.0266 (7)0.900 (3)
H23G0.2317380.6416350.3657900.040*0.900 (3)
H23H0.2328520.5710250.3130070.040*0.900 (3)
H23I0.1820270.6577170.2920560.040*0.900 (3)
C24C0.29958 (18)0.77083 (16)0.31950 (15)0.0292 (7)0.900 (3)
H24G0.2990020.7822450.3635970.044*0.900 (3)
H24H0.2473580.7904180.2894900.044*0.900 (3)
H24I0.3460980.8012410.3110120.044*0.900 (3)
C25C0.30562 (17)0.6559 (2)0.24079 (11)0.0272 (7)0.900 (3)
H25G0.2530170.6770400.2122900.041*0.900 (3)
H25H0.3094920.5941980.2348460.041*0.900 (3)
H25I0.3519110.6844620.2305710.041*0.900 (3)
C23D0.2645 (14)0.7197 (15)0.3537 (10)0.0266 (7)0.100 (3)
H23J0.2493780.7775700.3375910.040*0.100 (3)
H23K0.3013630.7224410.3977160.040*0.100 (3)
H23L0.2142840.6877930.3530780.040*0.100 (3)
C24D0.3147 (16)0.7228 (15)0.2507 (8)0.0292 (7)0.100 (3)
H24J0.2587500.7303590.2212600.044*0.100 (3)
H24K0.3485170.6901610.2292540.044*0.100 (3)
H24L0.3401080.7787990.2632470.044*0.100 (3)
C25D0.2602 (14)0.5948 (10)0.2804 (11)0.0272 (7)0.100 (3)
H25J0.2174620.6109070.2409190.041*0.100 (3)
H25K0.2337420.5694740.3106300.041*0.100 (3)
H25L0.2979000.5531190.2702810.041*0.100 (3)
C26C0.45155 (19)0.47610 (19)0.49314 (13)0.0368 (7)
H26G0.3983580.4465150.4764330.055*
H26H0.4553310.5002010.5353980.055*
H26I0.4970710.4356160.4970390.055*
C27C0.62675 (15)0.69677 (16)0.42256 (11)0.0199 (5)
C28C0.69326 (16)0.6616 (2)0.48195 (12)0.0328 (7)
H28G0.7451440.6932780.4880760.049*
H28H0.7027850.6010600.4754120.049*
H28I0.6740390.6681670.5200290.049*
C29C0.61635 (16)0.79185 (17)0.43533 (13)0.0302 (6)
H29G0.6694180.8212580.4413950.045*
H29H0.5985210.7981320.4740750.045*
H29I0.5744850.8168340.3986690.045*
C30C0.66154 (15)0.68227 (18)0.36560 (11)0.0259 (6)
H30G0.7148530.7118010.3735470.039*
H30H0.6224030.7047160.3263710.039*
H30I0.6695530.6210510.3605440.039*
O3C0.44741 (10)0.90238 (10)0.24898 (8)0.0208 (4)
C31C0.44378 (17)0.97125 (15)0.20274 (12)0.0259 (6)
H31G0.3945230.9644950.1649230.031*
H31H0.4941420.9709270.1880810.031*
C32C0.43824 (16)1.05433 (16)0.23796 (13)0.0284 (6)
H32G0.3802081.0747490.2274610.034*
H32H0.4729671.0994010.2270070.034*
C33C0.47121 (16)1.02920 (16)0.30870 (13)0.0286 (6)
H33G0.5326281.0298310.3236040.034*
H33H0.4495211.0673490.3362670.034*
C34C0.43757 (17)0.93968 (16)0.30778 (12)0.0259 (6)
H34G0.4695460.9071590.3459370.031*
H34H0.3784390.9406560.3067510.031*
O4C0.60087 (10)0.83053 (11)0.23673 (8)0.0224 (4)
C35C0.63864 (16)0.8176 (2)0.18536 (13)0.0319 (7)
H35G0.6318050.8685590.1574540.038*
H35H0.6144490.7674900.1588400.038*
C36C0.72996 (18)0.8026 (2)0.22180 (15)0.0446 (8)
H36G0.7398230.7425520.2359110.053*
H36H0.7663090.8171930.1948970.053*
C37C0.74501 (17)0.8625 (2)0.27908 (14)0.0372 (7)
H37G0.7750050.9143230.2723500.045*
H37H0.7778740.8338320.3188640.045*
C38C0.65845 (16)0.88518 (18)0.28313 (13)0.0290 (6)
H38G0.6544550.8745300.3269190.035*
H38H0.6460080.9460300.2724190.035*
Mg30.84127 (5)0.26654 (5)0.42775 (3)0.01572 (19)
O1E0.84189 (10)0.22858 (10)0.34672 (7)0.0174 (3)
C1E0.85372 (14)0.17093 (14)0.30520 (10)0.0144 (4)
C2E0.93401 (14)0.13763 (14)0.30924 (10)0.0161 (5)
C3E0.94041 (15)0.07375 (15)0.26562 (11)0.0196 (5)
H3M0.9937350.0509910.2688520.023*
C4E0.87273 (16)0.04224 (16)0.21804 (11)0.0223 (5)
C5E0.79523 (15)0.07789 (15)0.21307 (11)0.0206 (5)
H5M0.7483670.0579980.1802580.025*
C6E0.78389 (14)0.14151 (14)0.25435 (10)0.0167 (5)
C7E1.01802 (14)0.16896 (15)0.35449 (11)0.0177 (5)
C8E1.06339 (18)0.21803 (19)0.31366 (14)0.0345 (7)
H8M1.1165080.2392750.3413170.052*
H8N1.0291520.2662230.2925620.052*
H8O1.0734270.1798610.2810870.052*
C9E1.01425 (16)0.22701 (19)0.41014 (13)0.0314 (6)
H9M1.0707200.2419810.4356260.047*
H9N0.9860780.1970970.4373360.047*
H9O0.9835500.2790810.3930510.047*
C10E1.07265 (16)0.09300 (17)0.38563 (13)0.0299 (6)
H10M1.1238700.1140870.4160910.045*
H10N1.0863490.0591010.3523190.045*
H10O1.0425550.0573780.4083570.045*
C11E0.88206 (17)0.02746 (18)0.17243 (12)0.0301 (6)
H11M0.9331530.0595430.1918310.045*
H11N0.8847150.0018270.1320560.045*
H11O0.8343430.0660870.1639270.045*
C12E0.69729 (14)0.18177 (15)0.24325 (11)0.0195 (5)
C13E0.63240 (15)0.14472 (18)0.18378 (11)0.0280 (6)
H13M0.5790200.1733500.1780660.042*
H13N0.6260310.0834570.1899060.042*
H13O0.6509720.1538590.1456470.042*
C14E0.66347 (15)0.16605 (18)0.30041 (11)0.0262 (6)
H14M0.7012950.1911440.3391750.039*
H14N0.6589210.1045350.3066310.039*
H14O0.6085900.1924030.2919530.039*
C15E0.70275 (17)0.27782 (17)0.23043 (13)0.0323 (6)
H15M0.7428480.3045640.2672710.048*
H15N0.6481020.3040320.2239090.048*
H15O0.7207620.2860140.1919330.048*
O2E0.87487 (10)0.20255 (10)0.50252 (7)0.0193 (4)
C16E0.89840 (14)0.14983 (14)0.55264 (10)0.0156 (5)
C17E0.94776 (14)0.18083 (14)0.61378 (11)0.0164 (5)
C18E0.96889 (14)0.12492 (15)0.66584 (11)0.0180 (5)
H18M1.0020050.1457010.7061380.022*
C19E0.94358 (14)0.04003 (15)0.66137 (11)0.0180 (5)
C20E0.89729 (14)0.01044 (15)0.60160 (11)0.0178 (5)
H20M0.8797650.0474090.5978420.021*
C21E0.87520 (14)0.06160 (15)0.54666 (11)0.0174 (5)
C22E0.97575 (15)0.27471 (15)0.62351 (11)0.0195 (5)
C23E0.89988 (17)0.33385 (16)0.61012 (13)0.0284 (6)
H23M0.8683390.3211020.6403500.043*
H23N0.8645110.3248000.5661370.043*
H23O0.9184110.3933680.6153200.043*
C24E1.03031 (16)0.29726 (16)0.58007 (12)0.0252 (5)
H24M1.0493020.3564330.5878890.038*
H24N0.9979100.2905980.5349990.038*
H24O1.0784350.2590800.5896710.038*
C25E1.02830 (18)0.29358 (17)0.69287 (12)0.0309 (6)
H25M0.9951600.2825970.7222690.046*
H25N1.0457730.3534460.6963390.046*
H25O1.0773950.2566920.7040970.046*
C26E0.96306 (16)0.01719 (16)0.71948 (11)0.0250 (6)
H26M0.9504700.0764430.7057700.037*
H26N0.9293620.0001760.7472630.037*
H26O1.0220220.0121330.7431790.037*
C27E0.82595 (15)0.02167 (16)0.48212 (11)0.0227 (5)
C28E0.81384 (19)0.07489 (17)0.48802 (12)0.0344 (7)
H28M0.7823100.0853750.5186240.052*
H28N0.8681400.1027390.5032100.052*
H28O0.7833660.0980900.4459850.052*
C29E0.87288 (17)0.03319 (16)0.43195 (11)0.0254 (6)
H29M0.8818300.0940980.4263430.038*
H29N0.8401850.0087580.3909720.038*
H29O0.9265830.0040610.4465090.038*
C30E0.73893 (16)0.0624 (2)0.45858 (13)0.0353 (7)
H30M0.7105160.0559720.4916730.053*
H30N0.7066630.0339640.4191360.053*
H30O0.7443430.1231490.4499820.053*
O3E0.72870 (10)0.30804 (12)0.43645 (8)0.0267 (4)
C31E0.69061 (17)0.2868 (2)0.48615 (14)0.0447 (8)
H31M0.6988480.3330250.5183730.054*0.809 (6)
H31N0.7134610.2330280.5080470.054*0.809 (6)
H31P0.7267790.3050210.5286180.054*0.191 (6)
H31Q0.6818330.2244720.4872360.054*0.191 (6)
C32E0.60041 (19)0.2772 (3)0.44951 (19)0.0518 (13)0.809 (6)
H32M0.5646410.2862170.4778140.062*0.809 (6)
H32N0.5890550.2199560.4296830.062*0.809 (6)
C32F0.6086 (7)0.3330 (12)0.4705 (3)0.0518 (13)0.191 (6)
H32P0.6142130.3882670.4934010.062*0.191 (6)
H32Q0.5660990.2981020.4820310.062*0.191 (6)
C33E0.58647 (19)0.3462 (3)0.39872 (17)0.0567 (10)
H33M0.5492350.3256670.3573540.068*0.809 (6)
H33N0.5615490.3975540.4121110.068*0.809 (6)
H33P0.5626640.2941080.3747210.068*0.191 (6)
H33Q0.5476020.3945130.3843360.068*0.191 (6)
C34E0.67171 (16)0.36607 (19)0.39269 (14)0.0344 (7)
H34M0.6731400.3568140.3480770.041*
H34N0.6868640.4260890.4046950.041*
O4E0.87436 (11)0.39055 (10)0.41964 (8)0.0211 (4)
C35E0.88202 (18)0.42680 (16)0.35987 (13)0.0282 (6)
H35M0.8487670.3939510.3223560.034*
H35N0.9406580.4274430.3595610.034*
C36E0.84882 (17)0.51645 (17)0.35929 (13)0.0307 (6)
H36M0.7873930.5172060.3454850.037*
H36N0.8694880.5542380.3309100.037*
C37E0.88378 (17)0.54225 (16)0.42958 (13)0.0290 (6)
H37M0.9416830.5626970.4388880.035*
H37N0.8496370.5875060.4410300.035*
C38E0.87957 (17)0.45984 (16)0.46561 (12)0.0262 (6)
H38M0.9297530.4534060.5027200.031*
H38N0.8301430.4598220.4814540.031*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Mg10.0163 (4)0.0144 (4)0.0133 (4)0.0007 (3)0.0047 (3)0.0021 (3)
O1A0.0231 (9)0.0186 (8)0.0145 (8)0.0029 (7)0.0060 (7)0.0003 (7)
C1A0.0142 (11)0.0172 (11)0.0142 (11)0.0007 (9)0.0062 (8)0.0001 (9)
C2A0.0192 (12)0.0179 (11)0.0156 (12)0.0044 (10)0.0057 (9)0.0012 (9)
C3A0.0205 (12)0.0155 (11)0.0186 (12)0.0015 (10)0.0075 (9)0.0003 (9)
C4A0.0193 (12)0.0168 (11)0.0178 (12)0.0017 (9)0.0078 (9)0.0021 (9)
C5A0.0185 (12)0.0206 (12)0.0161 (12)0.0011 (10)0.0044 (9)0.0027 (9)
C6A0.0151 (11)0.0167 (11)0.0174 (11)0.0027 (9)0.0064 (9)0.0030 (9)
C7A0.0386 (15)0.0224 (13)0.0155 (12)0.0160 (12)0.0034 (11)0.0018 (10)
C8A0.0300 (15)0.0477 (18)0.0248 (15)0.0187 (14)0.0043 (12)0.0025 (13)
C9A0.072 (2)0.0289 (15)0.0199 (14)0.0302 (16)0.0069 (14)0.0047 (12)
C10A0.063 (2)0.0168 (12)0.0202 (13)0.0100 (13)0.0175 (13)0.0054 (10)
C11A0.0309 (14)0.0219 (12)0.0159 (12)0.0004 (11)0.0048 (10)0.0027 (10)
C12A0.0204 (12)0.0177 (11)0.0185 (12)0.0044 (10)0.0051 (9)0.0043 (10)
C13A0.0382 (16)0.0247 (14)0.0201 (13)0.0099 (12)0.0001 (11)0.0071 (11)
C14A0.0320 (14)0.0187 (12)0.0251 (14)0.0005 (11)0.0113 (11)0.0041 (10)
C15A0.0240 (13)0.0237 (13)0.0281 (14)0.0102 (11)0.0096 (11)0.0037 (11)
O2A0.0236 (8)0.0154 (8)0.0148 (8)0.0032 (7)0.0059 (7)0.0023 (6)
C16A0.0210 (11)0.0118 (10)0.0104 (10)0.0004 (9)0.0055 (9)0.0006 (8)
C17A0.0210 (12)0.0141 (11)0.0133 (11)0.0005 (9)0.0053 (9)0.0018 (9)
C18A0.0220 (12)0.0171 (11)0.0161 (12)0.0012 (10)0.0047 (9)0.0021 (9)
C19A0.0257 (13)0.0191 (12)0.0175 (12)0.0021 (10)0.0068 (10)0.0044 (10)
C20A0.0220 (12)0.0159 (11)0.0192 (12)0.0028 (10)0.0082 (10)0.0009 (9)
C21A0.0203 (12)0.0146 (10)0.0130 (11)0.0004 (9)0.0047 (9)0.0002 (9)
C22A0.0194 (12)0.0209 (12)0.0150 (11)0.0037 (10)0.0039 (9)0.0002 (9)
C23A0.0223 (13)0.0343 (14)0.0201 (13)0.0018 (11)0.0070 (10)0.0060 (11)
C24A0.0213 (13)0.0404 (16)0.0172 (12)0.0031 (12)0.0018 (10)0.0044 (11)
C25A0.0315 (14)0.0246 (13)0.0267 (14)0.0101 (12)0.0056 (11)0.0064 (11)
C26A0.0333 (15)0.0218 (13)0.0276 (14)0.0015 (12)0.0102 (11)0.0107 (11)
C27A0.0157 (11)0.0193 (11)0.0170 (11)0.0011 (10)0.0063 (9)0.0007 (9)
C28A0.0154 (15)0.0333 (18)0.0287 (18)0.0028 (15)0.0034 (13)0.0138 (15)
C29A0.0207 (17)0.0288 (18)0.031 (2)0.0071 (14)0.0002 (14)0.0033 (14)
C30A0.038 (2)0.035 (2)0.032 (2)0.0128 (18)0.0141 (15)0.0017 (16)
C28B0.0154 (15)0.0333 (18)0.0287 (18)0.0028 (15)0.0034 (13)0.0138 (15)
C29B0.0207 (17)0.0288 (18)0.031 (2)0.0071 (14)0.0002 (14)0.0033 (14)
C30B0.038 (2)0.035 (2)0.032 (2)0.0128 (18)0.0141 (15)0.0017 (16)
O3A0.0289 (9)0.0150 (8)0.0187 (9)0.0016 (7)0.0092 (7)0.0019 (7)
C31A0.0355 (15)0.0159 (12)0.0240 (13)0.0029 (11)0.0074 (11)0.0055 (10)
C32A0.0302 (14)0.0160 (12)0.0295 (14)0.0001 (11)0.0086 (11)0.0002 (10)
C33A0.0329 (14)0.0229 (13)0.0254 (14)0.0028 (12)0.0058 (11)0.0051 (11)
C34A0.0431 (16)0.0208 (13)0.0239 (14)0.0046 (12)0.0167 (12)0.0014 (11)
O4A0.0182 (9)0.0284 (9)0.0210 (9)0.0027 (8)0.0067 (7)0.0026 (7)
C35A0.0244 (14)0.0282 (14)0.0339 (15)0.0068 (12)0.0059 (11)0.0007 (12)
C36A0.0213 (14)0.0423 (17)0.0407 (17)0.0061 (13)0.0062 (12)0.0097 (14)
C37A0.0225 (14)0.054 (2)0.0453 (18)0.0014 (14)0.0158 (13)0.0006 (16)
C38A0.0269 (14)0.0444 (17)0.0262 (14)0.0024 (13)0.0152 (12)0.0066 (12)
Mg20.0160 (4)0.0149 (4)0.0136 (4)0.0004 (3)0.0046 (3)0.0020 (3)
O1C0.0218 (8)0.0174 (8)0.0141 (8)0.0033 (7)0.0059 (7)0.0006 (6)
C1C0.0171 (11)0.0169 (11)0.0170 (11)0.0024 (9)0.0081 (9)0.0004 (9)
C2C0.0163 (11)0.0164 (11)0.0162 (11)0.0037 (9)0.0066 (9)0.0042 (9)
C3C0.0208 (12)0.0235 (12)0.0155 (12)0.0036 (10)0.0038 (10)0.0001 (10)
C4C0.0244 (13)0.0217 (12)0.0172 (12)0.0018 (10)0.0079 (10)0.0022 (10)
C5C0.0278 (13)0.0185 (12)0.0200 (12)0.0093 (11)0.0088 (10)0.0008 (10)
C6C0.0235 (13)0.0204 (12)0.0141 (12)0.0068 (10)0.0052 (10)0.0016 (9)
C7C0.0220 (12)0.0171 (11)0.0195 (12)0.0062 (10)0.0058 (10)0.0035 (10)
C8C0.0334 (15)0.0217 (13)0.0307 (15)0.0022 (11)0.0109 (12)0.0070 (11)
C9C0.0212 (12)0.0219 (12)0.0291 (14)0.0095 (10)0.0087 (10)0.0036 (11)
C10C0.0378 (16)0.0277 (14)0.0232 (14)0.0118 (12)0.0005 (12)0.0052 (11)
C11C0.0330 (14)0.0251 (13)0.0171 (12)0.0035 (11)0.0070 (11)0.0025 (10)
C12C0.0412 (16)0.0239 (13)0.0150 (12)0.0166 (12)0.0044 (11)0.0008 (10)
C13C0.079 (2)0.0334 (16)0.0237 (15)0.0370 (17)0.0035 (15)0.0028 (12)
C14C0.0288 (15)0.0495 (18)0.0204 (14)0.0196 (14)0.0008 (11)0.0010 (12)
C15C0.0528 (18)0.0199 (13)0.0189 (13)0.0074 (13)0.0109 (12)0.0048 (10)
O2C0.0201 (8)0.0163 (8)0.0142 (8)0.0024 (7)0.0054 (6)0.0022 (6)
C16C0.0197 (11)0.0140 (11)0.0135 (11)0.0003 (9)0.0080 (9)0.0012 (9)
C17C0.0194 (12)0.0174 (11)0.0133 (11)0.0017 (9)0.0060 (9)0.0015 (9)
C18C0.0244 (13)0.0203 (12)0.0232 (13)0.0039 (10)0.0108 (10)0.0024 (10)
C19C0.0321 (14)0.0231 (13)0.0206 (13)0.0009 (11)0.0092 (11)0.0068 (10)
C20C0.0285 (14)0.0251 (13)0.0165 (12)0.0026 (11)0.0054 (10)0.0047 (10)
C21C0.0218 (12)0.0210 (12)0.0119 (11)0.0014 (10)0.0054 (9)0.0019 (9)
C22C0.0151 (11)0.0211 (12)0.0194 (12)0.0024 (10)0.0070 (9)0.0000 (10)
C23C0.0206 (14)0.0304 (15)0.0314 (16)0.0042 (12)0.0118 (12)0.0024 (13)
C24C0.0221 (15)0.0202 (15)0.0472 (19)0.0024 (12)0.0130 (13)0.0010 (13)
C25C0.0186 (14)0.0451 (19)0.0170 (14)0.0049 (13)0.0037 (11)0.0015 (13)
C23D0.0206 (14)0.0304 (15)0.0314 (16)0.0042 (12)0.0118 (12)0.0024 (13)
C24D0.0221 (15)0.0202 (15)0.0472 (19)0.0024 (12)0.0130 (13)0.0010 (13)
C25D0.0186 (14)0.0451 (19)0.0170 (14)0.0049 (13)0.0037 (11)0.0015 (13)
C26C0.0446 (17)0.0333 (16)0.0351 (16)0.0011 (14)0.0158 (13)0.0197 (13)
C27C0.0187 (12)0.0242 (13)0.0160 (12)0.0009 (10)0.0038 (9)0.0010 (10)
C28C0.0246 (14)0.0518 (19)0.0180 (13)0.0016 (13)0.0002 (11)0.0039 (13)
C29C0.0256 (14)0.0309 (15)0.0321 (15)0.0092 (12)0.0053 (11)0.0103 (12)
C30C0.0209 (13)0.0372 (15)0.0201 (13)0.0038 (11)0.0066 (10)0.0046 (11)
O3C0.0271 (9)0.0149 (8)0.0220 (9)0.0026 (7)0.0095 (7)0.0035 (7)
C31C0.0333 (14)0.0165 (12)0.0267 (14)0.0040 (11)0.0069 (11)0.0058 (11)
C32C0.0267 (14)0.0154 (12)0.0430 (17)0.0006 (11)0.0102 (12)0.0039 (11)
C33C0.0273 (14)0.0226 (13)0.0350 (16)0.0017 (11)0.0077 (12)0.0075 (12)
C34C0.0305 (14)0.0205 (13)0.0299 (14)0.0028 (11)0.0139 (12)0.0018 (11)
O4C0.0183 (9)0.0273 (10)0.0224 (9)0.0031 (7)0.0070 (7)0.0015 (7)
C35C0.0274 (15)0.0454 (17)0.0281 (15)0.0042 (13)0.0162 (12)0.0057 (13)
C36C0.0245 (15)0.062 (2)0.051 (2)0.0040 (15)0.0172 (14)0.0055 (17)
C37C0.0223 (14)0.0440 (18)0.0425 (18)0.0097 (13)0.0051 (12)0.0081 (14)
C38C0.0239 (13)0.0276 (14)0.0327 (15)0.0061 (12)0.0039 (11)0.0024 (12)
Mg30.0174 (4)0.0162 (5)0.0138 (4)0.0008 (3)0.0048 (3)0.0022 (3)
O1E0.0210 (8)0.0173 (8)0.0146 (8)0.0032 (7)0.0064 (6)0.0023 (6)
C1E0.0203 (11)0.0115 (10)0.0125 (11)0.0001 (9)0.0064 (9)0.0015 (9)
C2E0.0207 (12)0.0146 (11)0.0135 (11)0.0014 (9)0.0059 (9)0.0013 (9)
C3E0.0232 (12)0.0175 (11)0.0206 (12)0.0051 (10)0.0105 (10)0.0000 (9)
C4E0.0308 (13)0.0200 (12)0.0174 (12)0.0016 (11)0.0090 (10)0.0055 (10)
C5E0.0267 (13)0.0196 (12)0.0145 (12)0.0019 (10)0.0045 (10)0.0030 (9)
C6E0.0202 (12)0.0151 (11)0.0142 (11)0.0013 (9)0.0044 (9)0.0026 (9)
C7E0.0162 (11)0.0200 (11)0.0191 (12)0.0006 (10)0.0083 (9)0.0005 (10)
C8E0.0380 (16)0.0314 (15)0.0385 (17)0.0094 (13)0.0184 (13)0.0030 (13)
C9E0.0204 (13)0.0389 (16)0.0345 (16)0.0036 (12)0.0071 (11)0.0153 (13)
C10E0.0247 (14)0.0313 (15)0.0311 (15)0.0036 (12)0.0041 (11)0.0021 (12)
C11E0.0351 (15)0.0284 (14)0.0285 (14)0.0009 (12)0.0118 (12)0.0129 (12)
C12E0.0187 (12)0.0219 (12)0.0150 (12)0.0044 (10)0.0004 (9)0.0007 (9)
C13E0.0216 (13)0.0385 (16)0.0195 (13)0.0024 (12)0.0009 (10)0.0020 (11)
C14E0.0198 (12)0.0375 (15)0.0217 (13)0.0027 (12)0.0065 (10)0.0059 (11)
C15E0.0327 (15)0.0254 (14)0.0338 (15)0.0098 (12)0.0018 (12)0.0063 (12)
O2E0.0230 (9)0.0190 (9)0.0155 (8)0.0005 (7)0.0049 (7)0.0022 (7)
C16E0.0151 (11)0.0192 (12)0.0139 (11)0.0007 (9)0.0064 (9)0.0008 (9)
C17E0.0173 (11)0.0169 (11)0.0167 (11)0.0027 (9)0.0077 (9)0.0024 (9)
C18E0.0195 (12)0.0199 (12)0.0147 (11)0.0019 (10)0.0050 (9)0.0027 (9)
C19E0.0212 (12)0.0184 (12)0.0156 (11)0.0003 (10)0.0073 (9)0.0018 (9)
C20E0.0191 (12)0.0166 (11)0.0195 (12)0.0045 (9)0.0084 (9)0.0024 (9)
C21E0.0166 (11)0.0218 (12)0.0152 (11)0.0051 (10)0.0068 (9)0.0030 (9)
C22E0.0246 (13)0.0170 (12)0.0170 (12)0.0056 (10)0.0066 (10)0.0027 (9)
C23E0.0401 (16)0.0205 (13)0.0270 (14)0.0022 (12)0.0135 (12)0.0046 (11)
C24E0.0289 (14)0.0210 (12)0.0275 (14)0.0098 (11)0.0113 (11)0.0028 (11)
C25E0.0431 (16)0.0251 (14)0.0218 (13)0.0150 (13)0.0051 (12)0.0068 (11)
C26E0.0355 (15)0.0200 (13)0.0182 (12)0.0023 (11)0.0058 (11)0.0022 (10)
C27E0.0253 (13)0.0251 (13)0.0169 (12)0.0113 (11)0.0050 (10)0.0034 (10)
C28E0.0508 (18)0.0303 (15)0.0195 (14)0.0225 (14)0.0063 (12)0.0038 (11)
C29E0.0407 (15)0.0201 (12)0.0173 (12)0.0096 (12)0.0115 (11)0.0064 (10)
C30E0.0258 (14)0.0515 (19)0.0234 (14)0.0107 (14)0.0010 (11)0.0015 (13)
O3E0.0194 (9)0.0345 (11)0.0272 (10)0.0056 (8)0.0083 (7)0.0022 (8)
C31E0.0333 (16)0.068 (2)0.0414 (18)0.0104 (16)0.0241 (14)0.0014 (17)
C32E0.0252 (19)0.058 (3)0.079 (3)0.005 (2)0.027 (2)0.010 (2)
C32F0.0252 (19)0.058 (3)0.079 (3)0.005 (2)0.027 (2)0.010 (2)
C33E0.0245 (17)0.078 (3)0.067 (3)0.0106 (17)0.0119 (16)0.002 (2)
C34E0.0223 (14)0.0372 (16)0.0402 (17)0.0106 (13)0.0039 (12)0.0012 (14)
O4E0.0290 (9)0.0155 (8)0.0197 (9)0.0007 (7)0.0084 (7)0.0026 (7)
C35E0.0379 (16)0.0232 (13)0.0259 (14)0.0052 (12)0.0131 (12)0.0005 (11)
C36E0.0282 (14)0.0267 (14)0.0343 (16)0.0018 (12)0.0045 (12)0.0076 (12)
C37E0.0328 (15)0.0166 (12)0.0387 (16)0.0014 (11)0.0123 (12)0.0016 (11)
C38E0.0330 (14)0.0198 (13)0.0245 (13)0.0004 (11)0.0066 (11)0.0063 (10)
Geometric parameters (Å, º) top
Mg1—O1A1.8575 (17)C22C—C25D1.538 (4)
Mg1—O2A1.8653 (16)C22C—C23C1.538 (3)
Mg1—O3A2.0438 (18)C22C—C24C1.539 (3)
Mg1—O4A2.0595 (18)C23C—H23G0.9800
O1A—C1A1.331 (3)C23C—H23H0.9800
C1A—C2A1.428 (3)C23C—H23I0.9800
C1A—C6A1.440 (3)C24C—H24G0.9800
C2A—C3A1.399 (3)C24C—H24H0.9800
C2A—C7A1.541 (3)C24C—H24I0.9800
C3A—C4A1.392 (3)C25C—H25G0.9800
C3A—H3A0.9500C25C—H25H0.9800
C4A—C5A1.393 (3)C25C—H25I0.9800
C4A—C11A1.510 (3)C23D—H23J0.9800
C5A—C6A1.396 (3)C23D—H23K0.9800
C5A—H5A0.9500C23D—H23L0.9800
C6A—C12A1.536 (3)C24D—H24J0.9800
C7A—C8A1.540 (4)C24D—H24K0.9800
C7A—C9A1.540 (4)C24D—H24L0.9800
C7A—C10A1.542 (4)C25D—H25J0.9800
C8A—H8A0.9800C25D—H25K0.9800
C8A—H8B0.9800C25D—H25L0.9800
C8A—H8C0.9800C26C—H26G0.9800
C9A—H9A0.9800C26C—H26H0.9800
C9A—H9B0.9800C26C—H26I0.9800
C9A—H9C0.9800C27C—C29C1.536 (4)
C10A—H10A0.9800C27C—C30C1.536 (3)
C10A—H10B0.9800C27C—C28C1.545 (3)
C10A—H10C0.9800C28C—H28G0.9800
C11A—H11A0.9800C28C—H28H0.9800
C11A—H11B0.9800C28C—H28I0.9800
C11A—H11C0.9800C29C—H29G0.9800
C12A—C14A1.540 (3)C29C—H29H0.9800
C12A—C15A1.541 (3)C29C—H29I0.9800
C12A—C13A1.546 (3)C30C—H30G0.9800
C13A—H13A0.9800C30C—H30H0.9800
C13A—H13B0.9800C30C—H30I0.9800
C13A—H13C0.9800O3C—C34C1.461 (3)
C14A—H14A0.9800O3C—C31C1.466 (3)
C14A—H14B0.9800C31C—C32C1.528 (3)
C14A—H14C0.9800C31C—H31G0.9900
C15A—H15A0.9800C31C—H31H0.9900
C15A—H15B0.9800C32C—C33C1.530 (4)
C15A—H15C0.9800C32C—H32G0.9900
O2A—C16A1.341 (3)C32C—H32H0.9900
C16A—C21A1.427 (3)C33C—C34C1.512 (4)
C16A—C17A1.440 (3)C33C—H33G0.9900
C17A—C18A1.389 (3)C33C—H33H0.9900
C17A—C22A1.540 (3)C34C—H34G0.9900
C18A—C19A1.395 (3)C34C—H34H0.9900
C18A—H18A0.9500O4C—C35C1.454 (3)
C19A—C20A1.391 (3)O4C—C38C1.458 (3)
C19A—C26A1.518 (3)C35C—C36C1.530 (4)
C20A—C21A1.407 (3)C35C—H35G0.9900
C20A—H20A0.9500C35C—H35H0.9900
C21A—C27A1.548 (3)C36C—C37C1.522 (4)
C22A—C23A1.534 (3)C36C—H36G0.9900
C22A—C25A1.539 (3)C36C—H36H0.9900
C22A—C24A1.546 (3)C37C—C38C1.528 (4)
C23A—H23A0.9800C37C—H37G0.9900
C23A—H23B0.9800C37C—H37H0.9900
C23A—H23C0.9800C38C—H38G0.9900
C24A—H24A0.9800C38C—H38H0.9900
C24A—H24B0.9800Mg3—O2E1.8554 (17)
C24A—H24C0.9800Mg3—O1E1.8660 (17)
C25A—H25A0.9800Mg3—O4E2.0444 (18)
C25A—H25B0.9800Mg3—O3E2.0653 (18)
C25A—H25C0.9800O1E—C1E1.334 (3)
C26A—H26A0.9800C1E—C2E1.429 (3)
C26A—H26B0.9800C1E—C6E1.437 (3)
C26A—H26C0.9800C2E—C3E1.406 (3)
C27A—C30A1.531 (3)C2E—C7E1.550 (3)
C27A—C28A1.533 (3)C3E—C4E1.389 (3)
C27A—C29B1.537 (4)C3E—H3M0.9500
C27A—C28B1.537 (4)C4E—C5E1.395 (3)
C27A—C29A1.539 (3)C4E—C11E1.516 (3)
C27A—C30B1.539 (4)C5E—C6E1.393 (3)
C28A—H28A0.9800C5E—H5M0.9500
C28A—H28B0.9800C6E—C12E1.543 (3)
C28A—H28C0.9800C7E—C9E1.532 (3)
C29A—H29A0.9800C7E—C10E1.537 (3)
C29A—H29B0.9800C7E—C8E1.537 (3)
C29A—H29C0.9800C8E—H8M0.9800
C30A—H30A0.9800C8E—H8N0.9800
C30A—H30B0.9800C8E—H8O0.9800
C30A—H30C0.9800C9E—H9M0.9800
C28B—H28D0.9800C9E—H9N0.9800
C28B—H28E0.9800C9E—H9O0.9800
C28B—H28F0.9800C10E—H10M0.9800
C29B—H29D0.9800C10E—H10N0.9800
C29B—H29E0.9800C10E—H10O0.9800
C29B—H29F0.9800C11E—H11M0.9800
C30B—H30D0.9800C11E—H11N0.9800
C30B—H30E0.9800C11E—H11O0.9800
C30B—H30F0.9800C12E—C14E1.533 (3)
O3A—C34A1.462 (3)C12E—C15E1.539 (3)
O3A—C31A1.464 (3)C12E—C13E1.544 (3)
C31A—C32A1.527 (3)C13E—H13M0.9800
C31A—H31A0.9900C13E—H13N0.9800
C31A—H31B0.9900C13E—H13O0.9800
C32A—C33A1.531 (4)C14E—H14M0.9800
C32A—H32A0.9900C14E—H14N0.9800
C32A—H32B0.9900C14E—H14O0.9800
C33A—C34A1.512 (4)C15E—H15M0.9800
C33A—H33A0.9900C15E—H15N0.9800
C33A—H33B0.9900C15E—H15O0.9800
C34A—H34A0.9900O2E—C16E1.334 (3)
C34A—H34B0.9900C16E—C21E1.433 (3)
O4A—C38A1.454 (3)C16E—C17E1.434 (3)
O4A—C35A1.457 (3)C17E—C18E1.395 (3)
C35A—C36A1.528 (4)C17E—C22E1.541 (3)
C35A—H35A0.9900C18E—C19E1.392 (3)
C35A—H35B0.9900C18E—H18M0.9500
C36A—C37A1.529 (4)C19E—C20E1.388 (3)
C36A—H36A0.9900C19E—C26E1.508 (3)
C36A—H36B0.9900C20E—C21E1.398 (3)
C37A—C38A1.527 (4)C20E—H20M0.9500
C37A—H37A0.9900C21E—C27E1.542 (3)
C37A—H37B0.9900C22E—C23E1.537 (4)
C38A—H38A0.9900C22E—C24E1.541 (3)
C38A—H38B0.9900C22E—C25E1.541 (3)
Mg2—O1C1.8557 (17)C23E—H23M0.9800
Mg2—O2C1.8639 (17)C23E—H23N0.9800
Mg2—O3C2.0502 (18)C23E—H23O0.9800
Mg2—O4C2.0699 (18)C24E—H24M0.9800
O1C—C1C1.333 (3)C24E—H24N0.9800
C1C—C6C1.430 (3)C24E—H24O0.9800
C1C—C2C1.435 (3)C25E—H25M0.9800
C2C—C3C1.394 (3)C25E—H25N0.9800
C2C—C7C1.546 (3)C25E—H25O0.9800
C3C—C4C1.389 (3)C26E—H26M0.9800
C3C—H3G0.9500C26E—H26N0.9800
C4C—C5C1.388 (3)C26E—H26O0.9800
C4C—C11C1.516 (3)C27E—C29E1.535 (3)
C5C—C6C1.403 (3)C27E—C28E1.538 (3)
C5C—H5G0.9500C27E—C30E1.543 (4)
C6C—C12C1.543 (3)C28E—H28M0.9800
C7C—C10C1.538 (3)C28E—H28N0.9800
C7C—C8C1.541 (3)C28E—H28O0.9800
C7C—C9C1.543 (3)C29E—H29M0.9800
C8C—H8G0.9800C29E—H29N0.9800
C8C—H8H0.9800C29E—H29O0.9800
C8C—H8I0.9800C30E—H30M0.9800
C9C—H9H0.9800C30E—H30N0.9800
C9C—H9I0.9800C30E—H30O0.9800
C9C—H9J0.9800O3E—C31E1.449 (3)
C10C—H10G0.9800O3E—C34E1.458 (3)
C10C—H10H0.9800C31E—C32E1.504 (4)
C10C—H10I0.9800C31E—C32F1.509 (4)
C11C—H11G0.9800C31E—H31M0.9900
C11C—H11H0.9800C31E—H31N0.9900
C11C—H11I0.9800C31E—H31P0.9900
C12C—C15C1.541 (4)C31E—H31Q0.9900
C12C—C13C1.541 (4)C32E—C33E1.517 (4)
C12C—C14C1.544 (4)C32E—H32M0.9900
C13C—H13G0.9800C32E—H32N0.9900
C13C—H13H0.9800C32F—C33E1.513 (5)
C13C—H13I0.9800C32F—H32P0.9900
C14C—H14G0.9800C32F—H32Q0.9900
C14C—H14H0.9800C33E—C34E1.512 (4)
C14C—H14I0.9800C33E—H33M0.9900
C15C—H15G0.9800C33E—H33N0.9900
C15C—H15H0.9800C33E—H33P0.9900
C15C—H15I0.9800C33E—H33Q0.9900
O2C—C16C1.341 (3)C34E—H34M0.9900
C16C—C17C1.432 (3)C34E—H34N0.9900
C16C—C21C1.433 (3)O4E—C35E1.461 (3)
C17C—C18C1.401 (3)O4E—C38E1.463 (3)
C17C—C22C1.545 (3)C35E—C36E1.512 (4)
C18C—C19C1.388 (3)C35E—H35M0.9900
C18C—H18G0.9500C35E—H35N0.9900
C19C—C20C1.393 (4)C36E—C37E1.526 (4)
C19C—C26C1.518 (3)C36E—H36M0.9900
C20C—C21C1.399 (3)C36E—H36N0.9900
C20C—H20G0.9500C37E—C38E1.524 (4)
C21C—C27C1.543 (3)C37E—H37M0.9900
C22C—C25C1.534 (2)C37E—H37N0.9900
C22C—C23D1.537 (4)C38E—H38M0.9900
C22C—C24D1.537 (4)C38E—H38N0.9900
O1A—Mg1—O2A125.31 (8)H23G—C23C—H23H109.5
O1A—Mg1—O3A124.33 (8)C22C—C23C—H23I109.5
O2A—Mg1—O3A98.36 (7)H23G—C23C—H23I109.5
O1A—Mg1—O4A98.34 (7)H23H—C23C—H23I109.5
O2A—Mg1—O4A116.34 (8)C22C—C24C—H24G109.5
O3A—Mg1—O4A89.26 (7)C22C—C24C—H24H109.5
C1A—O1A—Mg1174.09 (15)H24G—C24C—H24H109.5
O1A—C1A—C2A121.33 (19)C22C—C24C—H24I109.5
O1A—C1A—C6A119.9 (2)H24G—C24C—H24I109.5
C2A—C1A—C6A118.8 (2)H24H—C24C—H24I109.5
C3A—C2A—C1A118.9 (2)C22C—C25C—H25G109.5
C3A—C2A—C7A119.0 (2)C22C—C25C—H25H109.5
C1A—C2A—C7A122.1 (2)H25G—C25C—H25H109.5
C4A—C3A—C2A123.2 (2)C22C—C25C—H25I109.5
C4A—C3A—H3A118.4H25G—C25C—H25I109.5
C2A—C3A—H3A118.4H25H—C25C—H25I109.5
C3A—C4A—C5A117.2 (2)C22C—C23D—H23J109.5
C3A—C4A—C11A120.8 (2)C22C—C23D—H23K109.5
C5A—C4A—C11A122.1 (2)H23J—C23D—H23K109.5
C4A—C5A—C6A123.3 (2)C22C—C23D—H23L109.5
C4A—C5A—H5A118.3H23J—C23D—H23L109.5
C6A—C5A—H5A118.3H23K—C23D—H23L109.5
C5A—C6A—C1A118.6 (2)C22C—C24D—H24J109.5
C5A—C6A—C12A119.7 (2)C22C—C24D—H24K109.5
C1A—C6A—C12A121.7 (2)H24J—C24D—H24K109.5
C8A—C7A—C9A107.4 (2)C22C—C24D—H24L109.5
C8A—C7A—C2A109.7 (2)H24J—C24D—H24L109.5
C9A—C7A—C2A111.9 (2)H24K—C24D—H24L109.5
C8A—C7A—C10A110.9 (2)C22C—C25D—H25J109.5
C9A—C7A—C10A106.0 (2)C22C—C25D—H25K109.5
C2A—C7A—C10A110.9 (2)H25J—C25D—H25K109.5
C7A—C8A—H8A109.5C22C—C25D—H25L109.5
C7A—C8A—H8B109.5H25J—C25D—H25L109.5
H8A—C8A—H8B109.5H25K—C25D—H25L109.5
C7A—C8A—H8C109.5C19C—C26C—H26G109.5
H8A—C8A—H8C109.5C19C—C26C—H26H109.5
H8B—C8A—H8C109.5H26G—C26C—H26H109.5
C7A—C9A—H9A109.5C19C—C26C—H26I109.5
C7A—C9A—H9B109.5H26G—C26C—H26I109.5
H9A—C9A—H9B109.5H26H—C26C—H26I109.5
C7A—C9A—H9C109.5C29C—C27C—C30C112.4 (2)
H9A—C9A—H9C109.5C29C—C27C—C21C108.4 (2)
H9B—C9A—H9C109.5C30C—C27C—C21C111.15 (19)
C7A—C10A—H10A109.5C29C—C27C—C28C106.7 (2)
C7A—C10A—H10B109.5C30C—C27C—C28C105.6 (2)
H10A—C10A—H10B109.5C21C—C27C—C28C112.5 (2)
C7A—C10A—H10C109.5C27C—C28C—H28G109.5
H10A—C10A—H10C109.5C27C—C28C—H28H109.5
H10B—C10A—H10C109.5H28G—C28C—H28H109.5
C4A—C11A—H11A109.5C27C—C28C—H28I109.5
C4A—C11A—H11B109.5H28G—C28C—H28I109.5
H11A—C11A—H11B109.5H28H—C28C—H28I109.5
C4A—C11A—H11C109.5C27C—C29C—H29G109.5
H11A—C11A—H11C109.5C27C—C29C—H29H109.5
H11B—C11A—H11C109.5H29G—C29C—H29H109.5
C6A—C12A—C14A110.80 (19)C27C—C29C—H29I109.5
C6A—C12A—C15A110.23 (19)H29G—C29C—H29I109.5
C14A—C12A—C15A110.6 (2)H29H—C29C—H29I109.5
C6A—C12A—C13A112.5 (2)C27C—C30C—H30G109.5
C14A—C12A—C13A105.9 (2)C27C—C30C—H30H109.5
C15A—C12A—C13A106.6 (2)H30G—C30C—H30H109.5
C12A—C13A—H13A109.5C27C—C30C—H30I109.5
C12A—C13A—H13B109.5H30G—C30C—H30I109.5
H13A—C13A—H13B109.5H30H—C30C—H30I109.5
C12A—C13A—H13C109.5C34C—O3C—C31C108.36 (18)
H13A—C13A—H13C109.5C34C—O3C—Mg2124.33 (14)
H13B—C13A—H13C109.5C31C—O3C—Mg2125.52 (14)
C12A—C14A—H14A109.5O3C—C31C—C32C106.21 (19)
C12A—C14A—H14B109.5O3C—C31C—H31G110.5
H14A—C14A—H14B109.5C32C—C31C—H31G110.5
C12A—C14A—H14C109.5O3C—C31C—H31H110.5
H14A—C14A—H14C109.5C32C—C31C—H31H110.5
H14B—C14A—H14C109.5H31G—C31C—H31H108.7
C12A—C15A—H15A109.5C31C—C32C—C33C103.2 (2)
C12A—C15A—H15B109.5C31C—C32C—H32G111.1
H15A—C15A—H15B109.5C33C—C32C—H32G111.1
C12A—C15A—H15C109.5C31C—C32C—H32H111.1
H15A—C15A—H15C109.5C33C—C32C—H32H111.1
H15B—C15A—H15C109.5H32G—C32C—H32H109.1
C16A—O2A—Mg1153.76 (14)C34C—C33C—C32C101.6 (2)
O2A—C16A—C21A121.66 (19)C34C—C33C—H33G111.4
O2A—C16A—C17A119.43 (19)C32C—C33C—H33G111.4
C21A—C16A—C17A118.91 (19)C34C—C33C—H33H111.4
C18A—C17A—C16A119.0 (2)C32C—C33C—H33H111.4
C18A—C17A—C22A119.8 (2)H33G—C33C—H33H109.3
C16A—C17A—C22A121.14 (19)O3C—C34C—C33C104.2 (2)
C17A—C18A—C19A123.0 (2)O3C—C34C—H34G110.9
C17A—C18A—H18A118.5C33C—C34C—H34G110.9
C19A—C18A—H18A118.5O3C—C34C—H34H110.9
C20A—C19A—C18A117.4 (2)C33C—C34C—H34H110.9
C20A—C19A—C26A121.6 (2)H34G—C34C—H34H108.9
C18A—C19A—C26A121.0 (2)C35C—O4C—C38C105.29 (19)
C19A—C20A—C21A123.2 (2)C35C—O4C—Mg2126.95 (15)
C19A—C20A—H20A118.4C38C—O4C—Mg2127.77 (15)
C21A—C20A—H20A118.4O4C—C35C—C36C102.8 (2)
C20A—C21A—C16A118.4 (2)O4C—C35C—H35G111.2
C20A—C21A—C27A115.9 (2)C36C—C35C—H35G111.2
C16A—C21A—C27A125.61 (19)O4C—C35C—H35H111.2
C23A—C22A—C25A111.4 (2)C36C—C35C—H35H111.2
C23A—C22A—C17A111.57 (19)H35G—C35C—H35H109.1
C25A—C22A—C17A108.7 (2)C37C—C36C—C35C103.5 (2)
C23A—C22A—C24A106.0 (2)C37C—C36C—H36G111.1
C25A—C22A—C24A106.6 (2)C35C—C36C—H36G111.1
C17A—C22A—C24A112.48 (19)C37C—C36C—H36H111.1
C22A—C23A—H23A109.5C35C—C36C—H36H111.1
C22A—C23A—H23B109.5H36G—C36C—H36H109.0
H23A—C23A—H23B109.5C36C—C37C—C38C104.9 (2)
C22A—C23A—H23C109.5C36C—C37C—H37G110.8
H23A—C23A—H23C109.5C38C—C37C—H37G110.8
H23B—C23A—H23C109.5C36C—C37C—H37H110.8
C22A—C24A—H24A109.5C38C—C37C—H37H110.8
C22A—C24A—H24B109.5H37G—C37C—H37H108.8
H24A—C24A—H24B109.5O4C—C38C—C37C106.0 (2)
C22A—C24A—H24C109.5O4C—C38C—H38G110.5
H24A—C24A—H24C109.5C37C—C38C—H38G110.5
H24B—C24A—H24C109.5O4C—C38C—H38H110.5
C22A—C25A—H25A109.5C37C—C38C—H38H110.5
C22A—C25A—H25B109.5H38G—C38C—H38H108.7
H25A—C25A—H25B109.5O2E—Mg3—O1E125.01 (8)
C22A—C25A—H25C109.5O2E—Mg3—O4E124.69 (8)
H25A—C25A—H25C109.5O1E—Mg3—O4E98.32 (8)
H25B—C25A—H25C109.5O2E—Mg3—O3E98.22 (8)
C19A—C26A—H26A109.5O1E—Mg3—O3E116.48 (8)
C19A—C26A—H26B109.5O4E—Mg3—O3E89.38 (8)
H26A—C26A—H26B109.5C1E—O1E—Mg3154.25 (15)
C19A—C26A—H26C109.5O1E—C1E—C2E122.12 (19)
H26A—C26A—H26C109.5O1E—C1E—C6E119.3 (2)
H26B—C26A—H26C109.5C2E—C1E—C6E118.5 (2)
C30A—C27A—C28A109.0 (2)C3E—C2E—C1E118.5 (2)
C29B—C27A—C28B103.7 (5)C3E—C2E—C7E114.8 (2)
C30A—C27A—C29A108.9 (2)C1E—C2E—C7E126.58 (19)
C28A—C27A—C29A105.6 (2)C4E—C3E—C2E123.3 (2)
C29B—C27A—C30B102.7 (6)C4E—C3E—H3M118.3
C28B—C27A—C30B107.4 (6)C2E—C3E—H3M118.3
C30A—C27A—C21A106.9 (2)C3E—C4E—C5E117.5 (2)
C28A—C27A—C21A116.9 (2)C3E—C4E—C11E121.7 (2)
C29B—C27A—C21A117.8 (4)C5E—C4E—C11E120.8 (2)
C28B—C27A—C21A113.9 (4)C6E—C5E—C4E122.6 (2)
C29A—C27A—C21A109.4 (2)C6E—C5E—H5M118.7
C30B—C27A—C21A110.3 (5)C4E—C5E—H5M118.7
C27A—C28A—H28A109.5C5E—C6E—C1E119.5 (2)
C27A—C28A—H28B109.5C5E—C6E—C12E119.6 (2)
H28A—C28A—H28B109.5C1E—C6E—C12E120.92 (19)
C27A—C28A—H28C109.5C9E—C7E—C10E105.6 (2)
H28A—C28A—H28C109.5C9E—C7E—C8E107.6 (2)
H28B—C28A—H28C109.5C10E—C7E—C8E108.0 (2)
C27A—C29A—H29A109.5C9E—C7E—C2E116.79 (19)
C27A—C29A—H29B109.5C10E—C7E—C2E110.7 (2)
H29A—C29A—H29B109.5C8E—C7E—C2E107.84 (19)
C27A—C29A—H29C109.5C7E—C8E—H8M109.5
H29A—C29A—H29C109.5C7E—C8E—H8N109.5
H29B—C29A—H29C109.5H8M—C8E—H8N109.5
C27A—C30A—H30A109.5C7E—C8E—H8O109.5
C27A—C30A—H30B109.5H8M—C8E—H8O109.5
H30A—C30A—H30B109.5H8N—C8E—H8O109.5
C27A—C30A—H30C109.5C7E—C9E—H9M109.5
H30A—C30A—H30C109.5C7E—C9E—H9N109.5
H30B—C30A—H30C109.5H9M—C9E—H9N109.5
C27A—C28B—H28D109.5C7E—C9E—H9O109.5
C27A—C28B—H28E109.5H9M—C9E—H9O109.5
H28D—C28B—H28E109.5H9N—C9E—H9O109.5
C27A—C28B—H28F109.5C7E—C10E—H10M109.5
H28D—C28B—H28F109.5C7E—C10E—H10N109.5
H28E—C28B—H28F109.5H10M—C10E—H10N109.5
C27A—C29B—H29D109.5C7E—C10E—H10O109.5
C27A—C29B—H29E109.5H10M—C10E—H10O109.5
H29D—C29B—H29E109.5H10N—C10E—H10O109.5
C27A—C29B—H29F109.5C4E—C11E—H11M109.5
H29D—C29B—H29F109.5C4E—C11E—H11N109.5
H29E—C29B—H29F109.5H11M—C11E—H11N109.5
C27A—C30B—H30D109.5C4E—C11E—H11O109.5
C27A—C30B—H30E109.5H11M—C11E—H11O109.5
H30D—C30B—H30E109.5H11N—C11E—H11O109.5
C27A—C30B—H30F109.5C14E—C12E—C15E111.1 (2)
H30D—C30B—H30F109.5C14E—C12E—C6E111.43 (19)
H30E—C30B—H30F109.5C15E—C12E—C6E109.0 (2)
C34A—O3A—C31A108.27 (17)C14E—C12E—C13E106.3 (2)
C34A—O3A—Mg1123.21 (14)C15E—C12E—C13E106.3 (2)
C31A—O3A—Mg1127.25 (14)C6E—C12E—C13E112.55 (19)
O3A—C31A—C32A106.42 (19)C12E—C13E—H13M109.5
O3A—C31A—H31A110.4C12E—C13E—H13N109.5
C32A—C31A—H31A110.4H13M—C13E—H13N109.5
O3A—C31A—H31B110.4C12E—C13E—H13O109.5
C32A—C31A—H31B110.4H13M—C13E—H13O109.5
H31A—C31A—H31B108.6H13N—C13E—H13O109.5
C31A—C32A—C33A103.5 (2)C12E—C14E—H14M109.5
C31A—C32A—H32A111.1C12E—C14E—H14N109.5
C33A—C32A—H32A111.1H14M—C14E—H14N109.5
C31A—C32A—H32B111.1C12E—C14E—H14O109.5
C33A—C32A—H32B111.1H14M—C14E—H14O109.5
H32A—C32A—H32B109.0H14N—C14E—H14O109.5
C34A—C33A—C32A101.8 (2)C12E—C15E—H15M109.5
C34A—C33A—H33A111.4C12E—C15E—H15N109.5
C32A—C33A—H33A111.4H15M—C15E—H15N109.5
C34A—C33A—H33B111.4C12E—C15E—H15O109.5
C32A—C33A—H33B111.4H15M—C15E—H15O109.5
H33A—C33A—H33B109.3H15N—C15E—H15O109.5
O3A—C34A—C33A104.1 (2)C16E—O2E—Mg3174.41 (15)
O3A—C34A—H34A110.9O2E—C16E—C21E121.0 (2)
C33A—C34A—H34A110.9O2E—C16E—C17E120.2 (2)
O3A—C34A—H34B110.9C21E—C16E—C17E118.7 (2)
C33A—C34A—H34B110.9C18E—C17E—C16E118.9 (2)
H34A—C34A—H34B109.0C18E—C17E—C22E119.5 (2)
C38A—O4A—C35A105.51 (19)C16E—C17E—C22E121.5 (2)
C38A—O4A—Mg1127.50 (15)C19E—C18E—C17E122.9 (2)
C35A—O4A—Mg1126.88 (15)C19E—C18E—H18M118.5
O4A—C35A—C36A106.5 (2)C17E—C18E—H18M118.5
O4A—C35A—H35A110.4C20E—C19E—C18E117.5 (2)
C36A—C35A—H35A110.4C20E—C19E—C26E120.9 (2)
O4A—C35A—H35B110.4C18E—C19E—C26E121.5 (2)
C36A—C35A—H35B110.4C19E—C20E—C21E123.2 (2)
H35A—C35A—H35B108.6C19E—C20E—H20M118.4
C35A—C36A—C37A104.8 (2)C21E—C20E—H20M118.4
C35A—C36A—H36A110.8C20E—C21E—C16E118.6 (2)
C37A—C36A—H36A110.8C20E—C21E—C27E119.1 (2)
C35A—C36A—H36B110.8C16E—C21E—C27E122.3 (2)
C37A—C36A—H36B110.8C23E—C22E—C24E110.9 (2)
H36A—C36A—H36B108.9C23E—C22E—C25E106.2 (2)
C38A—C37A—C36A102.9 (2)C24E—C22E—C25E106.5 (2)
C38A—C37A—H37A111.2C23E—C22E—C17E110.24 (19)
C36A—C37A—H37A111.2C24E—C22E—C17E110.36 (19)
C38A—C37A—H37B111.2C25E—C22E—C17E112.6 (2)
C36A—C37A—H37B111.2C22E—C23E—H23M109.5
H37A—C37A—H37B109.1C22E—C23E—H23N109.5
O4A—C38A—C37A103.1 (2)H23M—C23E—H23N109.5
O4A—C38A—H38A111.2C22E—C23E—H23O109.5
C37A—C38A—H38A111.2H23M—C23E—H23O109.5
O4A—C38A—H38B111.2H23N—C23E—H23O109.5
C37A—C38A—H38B111.2C22E—C24E—H24M109.5
H38A—C38A—H38B109.1C22E—C24E—H24N109.5
O1C—Mg2—O2C122.30 (8)H24M—C24E—H24N109.5
O1C—Mg2—O3C125.24 (8)C22E—C24E—H24O109.5
O2C—Mg2—O3C97.82 (7)H24M—C24E—H24O109.5
O1C—Mg2—O4C97.82 (7)H24N—C24E—H24O109.5
O2C—Mg2—O4C121.22 (8)C22E—C25E—H25M109.5
O3C—Mg2—O4C89.59 (7)C22E—C25E—H25N109.5
C1C—O1C—Mg2174.05 (15)H25M—C25E—H25N109.5
O1C—C1C—C6C121.0 (2)C22E—C25E—H25O109.5
O1C—C1C—C2C120.4 (2)H25M—C25E—H25O109.5
C6C—C1C—C2C118.6 (2)H25N—C25E—H25O109.5
C3C—C2C—C1C119.1 (2)C19E—C26E—H26M109.5
C3C—C2C—C7C119.42 (19)C19E—C26E—H26N109.5
C1C—C2C—C7C121.5 (2)H26M—C26E—H26N109.5
C4C—C3C—C2C123.0 (2)C19E—C26E—H26O109.5
C4C—C3C—H3G118.5H26M—C26E—H26O109.5
C2C—C3C—H3G118.5H26N—C26E—H26O109.5
C5C—C4C—C3C117.6 (2)C29E—C27E—C28E106.5 (2)
C5C—C4C—C11C120.7 (2)C29E—C27E—C21E110.46 (19)
C3C—C4C—C11C121.8 (2)C28E—C27E—C21E111.9 (2)
C4C—C5C—C6C123.1 (2)C29E—C27E—C30E110.6 (2)
C4C—C5C—H5G118.5C28E—C27E—C30E107.4 (2)
C6C—C5C—H5G118.5C21E—C27E—C30E110.0 (2)
C5C—C6C—C1C118.7 (2)C27E—C28E—H28M109.5
C5C—C6C—C12C118.9 (2)C27E—C28E—H28N109.5
C1C—C6C—C12C122.4 (2)H28M—C28E—H28N109.5
C10C—C7C—C8C106.6 (2)C27E—C28E—H28O109.5
C10C—C7C—C9C106.6 (2)H28M—C28E—H28O109.5
C8C—C7C—C9C110.8 (2)H28N—C28E—H28O109.5
C10C—C7C—C2C112.5 (2)C27E—C29E—H29M109.5
C8C—C7C—C2C110.21 (19)C27E—C29E—H29N109.5
C9C—C7C—C2C110.16 (19)H29M—C29E—H29N109.5
C7C—C8C—H8G109.5C27E—C29E—H29O109.5
C7C—C8C—H8H109.5H29M—C29E—H29O109.5
H8G—C8C—H8H109.5H29N—C29E—H29O109.5
C7C—C8C—H8I109.5C27E—C30E—H30M109.5
H8G—C8C—H8I109.5C27E—C30E—H30N109.5
H8H—C8C—H8I109.5H30M—C30E—H30N109.5
C7C—C9C—H9H109.5C27E—C30E—H30O109.5
C7C—C9C—H9I109.5H30M—C30E—H30O109.5
H9H—C9C—H9I109.5H30N—C30E—H30O109.5
C7C—C9C—H9J109.5C31E—O3E—C34E106.3 (2)
H9H—C9C—H9J109.5C31E—O3E—Mg3127.93 (17)
H9I—C9C—H9J109.5C34E—O3E—Mg3125.73 (16)
C7C—C10C—H10G109.5O3E—C31E—C32E103.0 (2)
C7C—C10C—H10H109.5O3E—C31E—C32F107.3 (4)
H10G—C10C—H10H109.5O3E—C31E—H31M111.2
C7C—C10C—H10I109.5C32E—C31E—H31M111.2
H10G—C10C—H10I109.5O3E—C31E—H31N111.2
H10H—C10C—H10I109.5C32E—C31E—H31N111.2
C4C—C11C—H11G109.5H31M—C31E—H31N109.1
C4C—C11C—H11H109.5O3E—C31E—H31P110.3
H11G—C11C—H11H109.5C32F—C31E—H31P110.3
C4C—C11C—H11I109.5O3E—C31E—H31Q110.3
H11G—C11C—H11I109.5C32F—C31E—H31Q110.3
H11H—C11C—H11I109.5H31P—C31E—H31Q108.5
C15C—C12C—C13C105.8 (2)C31E—C32E—C33E103.5 (3)
C15C—C12C—C6C111.2 (2)C31E—C32E—H32M111.1
C13C—C12C—C6C112.1 (2)C33E—C32E—H32M111.1
C15C—C12C—C14C110.5 (2)C31E—C32E—H32N111.1
C13C—C12C—C14C107.6 (2)C33E—C32E—H32N111.1
C6C—C12C—C14C109.5 (2)H32M—C32E—H32N109.0
C12C—C13C—H13G109.5C31E—C32F—C33E103.4 (4)
C12C—C13C—H13H109.5C31E—C32F—H32P111.1
H13G—C13C—H13H109.5C33E—C32F—H32P111.1
C12C—C13C—H13I109.5C31E—C32F—H32Q111.1
H13G—C13C—H13I109.5C33E—C32F—H32Q111.1
H13H—C13C—H13I109.5H32P—C32F—H32Q109.0
C12C—C14C—H14G109.5C34E—C33E—C32F99.4 (6)
C12C—C14C—H14H109.5C34E—C33E—C32E105.1 (2)
H14G—C14C—H14H109.5C34E—C33E—H33M110.7
C12C—C14C—H14I109.5C32E—C33E—H33M110.7
H14G—C14C—H14I109.5C34E—C33E—H33N110.7
H14H—C14C—H14I109.5C32E—C33E—H33N110.7
C12C—C15C—H15G109.5H33M—C33E—H33N108.8
C12C—C15C—H15H109.5C34E—C33E—H33P111.9
H15G—C15C—H15H109.5C32F—C33E—H33P111.9
C12C—C15C—H15I109.5C34E—C33E—H33Q111.9
H15G—C15C—H15I109.5C32F—C33E—H33Q111.9
H15H—C15C—H15I109.5H33P—C33E—H33Q109.6
C16C—O2C—Mg2156.68 (15)O3E—C34E—C33E106.0 (2)
O2C—C16C—C17C121.1 (2)O3E—C34E—H34M110.5
O2C—C16C—C21C119.9 (2)C33E—C34E—H34M110.5
C17C—C16C—C21C118.9 (2)O3E—C34E—H34N110.5
C18C—C17C—C16C118.6 (2)C33E—C34E—H34N110.5
C18C—C17C—C22C118.6 (2)H34M—C34E—H34N108.7
C16C—C17C—C22C122.76 (19)C35E—O4E—C38E108.55 (18)
C19C—C18C—C17C123.1 (2)C35E—O4E—Mg3122.98 (14)
C19C—C18C—H18G118.5C38E—O4E—Mg3127.63 (14)
C17C—C18C—H18G118.5O4E—C35E—C36E103.9 (2)
C18C—C19C—C20C117.7 (2)O4E—C35E—H35M111.0
C18C—C19C—C26C121.6 (2)C36E—C35E—H35M111.0
C20C—C19C—C26C120.7 (2)O4E—C35E—H35N111.0
C19C—C20C—C21C122.8 (2)C36E—C35E—H35N111.0
C19C—C20C—H20G118.6H35M—C35E—H35N109.0
C21C—C20C—H20G118.6C35E—C36E—C37E101.8 (2)
C20C—C21C—C16C118.8 (2)C35E—C36E—H36M111.4
C20C—C21C—C27C119.7 (2)C37E—C36E—H36M111.4
C16C—C21C—C27C121.5 (2)C35E—C36E—H36N111.4
C23D—C22C—C24D116.8 (14)C37E—C36E—H36N111.4
C23D—C22C—C25D109.7 (14)H36M—C36E—H36N109.3
C24D—C22C—C25D101.1 (14)C38E—C37E—C36E103.3 (2)
C25C—C22C—C23C106.1 (2)C38E—C37E—H37M111.1
C25C—C22C—C24C109.6 (2)C36E—C37E—H37M111.1
C23C—C22C—C24C106.0 (2)C38E—C37E—H37N111.1
C25C—C22C—C17C111.84 (18)C36E—C37E—H37N111.1
C23D—C22C—C17C104.2 (10)H37M—C37E—H37N109.1
C24D—C22C—C17C117.7 (10)O4E—C38E—C37E106.23 (19)
C25D—C22C—C17C106.9 (10)O4E—C38E—H38M110.5
C23C—C22C—C17C113.22 (19)C37E—C38E—H38M110.5
C24C—C22C—C17C109.94 (19)O4E—C38E—H38N110.5
C22C—C23C—H23G109.5C37E—C38E—H38N110.5
C22C—C23C—H23H109.5H38M—C38E—H38N108.7
O1A—C1A—C2A—C3A177.7 (2)C17C—C18C—C19C—C26C179.6 (2)
C6A—C1A—C2A—C3A2.0 (3)C18C—C19C—C20C—C21C1.2 (4)
O1A—C1A—C2A—C7A1.8 (3)C26C—C19C—C20C—C21C179.9 (2)
C6A—C1A—C2A—C7A178.5 (2)C19C—C20C—C21C—C16C1.6 (4)
C1A—C2A—C3A—C4A1.5 (3)C19C—C20C—C21C—C27C176.0 (2)
C7A—C2A—C3A—C4A179.0 (2)O2C—C16C—C21C—C20C175.9 (2)
C2A—C3A—C4A—C5A0.2 (3)C17C—C16C—C21C—C20C4.7 (3)
C2A—C3A—C4A—C11A179.9 (2)O2C—C16C—C21C—C27C6.4 (3)
C3A—C4A—C5A—C6A0.7 (3)C17C—C16C—C21C—C27C172.9 (2)
C11A—C4A—C5A—C6A179.1 (2)C18C—C17C—C22C—C25C114.8 (2)
C4A—C5A—C6A—C1A0.1 (3)C16C—C17C—C22C—C25C67.1 (3)
C4A—C5A—C6A—C12A179.8 (2)C18C—C17C—C22C—C23D69.2 (10)
O1A—C1A—C6A—C5A178.5 (2)C16C—C17C—C22C—C23D108.9 (10)
C2A—C1A—C6A—C5A1.3 (3)C18C—C17C—C22C—C24D159.7 (12)
O1A—C1A—C6A—C12A1.4 (3)C16C—C17C—C22C—C24D22.2 (12)
C2A—C1A—C6A—C12A178.9 (2)C18C—C17C—C22C—C25D46.9 (10)
C3A—C2A—C7A—C8A115.8 (2)C16C—C17C—C22C—C25D135.0 (10)
C1A—C2A—C7A—C8A63.7 (3)C18C—C17C—C22C—C23C4.9 (3)
C3A—C2A—C7A—C9A3.3 (3)C16C—C17C—C22C—C23C173.2 (2)
C1A—C2A—C7A—C9A177.2 (2)C18C—C17C—C22C—C24C123.2 (2)
C3A—C2A—C7A—C10A121.4 (2)C16C—C17C—C22C—C24C54.9 (3)
C1A—C2A—C7A—C10A59.1 (3)C20C—C21C—C27C—C29C119.6 (2)
C5A—C6A—C12A—C14A118.3 (2)C16C—C21C—C27C—C29C58.0 (3)
C1A—C6A—C12A—C14A61.5 (3)C20C—C21C—C27C—C30C116.4 (2)
C5A—C6A—C12A—C15A118.9 (2)C16C—C21C—C27C—C30C66.0 (3)
C1A—C6A—C12A—C15A61.3 (3)C20C—C21C—C27C—C28C1.8 (3)
C5A—C6A—C12A—C13A0.0 (3)C16C—C21C—C27C—C28C175.8 (2)
C1A—C6A—C12A—C13A179.9 (2)C34C—O3C—C31C—C32C4.5 (3)
O1A—Mg1—O2A—C16A2.8 (4)Mg2—O3C—C31C—C32C160.73 (16)
O3A—Mg1—O2A—C16A146.2 (3)O3C—C31C—C32C—C33C20.4 (3)
O4A—Mg1—O2A—C16A120.5 (3)C31C—C32C—C33C—C34C36.5 (3)
Mg1—O2A—C16A—C21A68.1 (4)C31C—O3C—C34C—C33C28.1 (3)
Mg1—O2A—C16A—C17A112.9 (3)Mg2—O3C—C34C—C33C137.39 (17)
O2A—C16A—C17A—C18A176.8 (2)C32C—C33C—C34C—O3C39.9 (2)
C21A—C16A—C17A—C18A4.2 (3)C38C—O4C—C35C—C36C42.5 (3)
O2A—C16A—C17A—C22A6.4 (3)Mg2—O4C—C35C—C36C137.2 (2)
C21A—C16A—C17A—C22A172.5 (2)O4C—C35C—C36C—C37C36.5 (3)
C16A—C17A—C18A—C19A1.7 (3)C35C—C36C—C37C—C38C17.2 (3)
C22A—C17A—C18A—C19A175.1 (2)C35C—O4C—C38C—C37C31.7 (3)
C17A—C18A—C19A—C20A1.0 (4)Mg2—O4C—C38C—C37C148.08 (17)
C17A—C18A—C19A—C26A179.1 (2)C36C—C37C—C38C—O4C7.9 (3)
C18A—C19A—C20A—C21A1.2 (4)O2E—Mg3—O1E—C1E2.6 (4)
C26A—C19A—C20A—C21A179.3 (2)O4E—Mg3—O1E—C1E146.1 (3)
C19A—C20A—C21A—C16A1.3 (3)O3E—Mg3—O1E—C1E120.4 (3)
C19A—C20A—C21A—C27A174.6 (2)Mg3—O1E—C1E—C2E65.2 (4)
O2A—C16A—C21A—C20A177.0 (2)Mg3—O1E—C1E—C6E115.3 (3)
C17A—C16A—C21A—C20A4.0 (3)O1E—C1E—C2E—C3E176.7 (2)
O2A—C16A—C21A—C27A7.4 (3)C6E—C1E—C2E—C3E3.8 (3)
C17A—C16A—C21A—C27A171.54 (19)O1E—C1E—C2E—C7E7.9 (3)
C18A—C17A—C22A—C23A119.0 (2)C6E—C1E—C2E—C7E171.6 (2)
C16A—C17A—C22A—C23A64.3 (3)C1E—C2E—C3E—C4E1.1 (4)
C18A—C17A—C22A—C25A117.8 (2)C7E—C2E—C3E—C4E174.9 (2)
C16A—C17A—C22A—C25A58.9 (3)C2E—C3E—C4E—C5E1.5 (4)
C18A—C17A—C22A—C24A0.0 (3)C2E—C3E—C4E—C11E179.2 (2)
C16A—C17A—C22A—C24A176.7 (2)C3E—C4E—C5E—C6E1.3 (4)
C20A—C21A—C27A—C30A71.9 (3)C11E—C4E—C5E—C6E179.4 (2)
C16A—C21A—C27A—C30A103.7 (3)C4E—C5E—C6E—C1E1.5 (3)
C20A—C21A—C27A—C28A165.7 (2)C4E—C5E—C6E—C12E176.2 (2)
C16A—C21A—C27A—C28A18.7 (3)O1E—C1E—C6E—C5E176.4 (2)
C20A—C21A—C27A—C29B1.7 (5)C2E—C1E—C6E—C5E4.0 (3)
C16A—C21A—C27A—C29B173.9 (5)O1E—C1E—C6E—C12E5.9 (3)
C20A—C21A—C27A—C28B120.1 (5)C2E—C1E—C6E—C12E173.6 (2)
C16A—C21A—C27A—C28B64.3 (5)C3E—C2E—C7E—C9E169.9 (2)
C20A—C21A—C27A—C29A45.8 (3)C1E—C2E—C7E—C9E14.5 (3)
C16A—C21A—C27A—C29A138.5 (2)C3E—C2E—C7E—C10E49.1 (3)
C20A—C21A—C27A—C30B119.0 (5)C1E—C2E—C7E—C10E135.3 (2)
C16A—C21A—C27A—C30B56.6 (5)C3E—C2E—C7E—C8E68.8 (3)
C34A—O3A—C31A—C32A6.6 (3)C1E—C2E—C7E—C8E106.8 (3)
Mg1—O3A—C31A—C32A160.77 (16)C5E—C6E—C12E—C14E118.2 (2)
O3A—C31A—C32A—C33A18.3 (3)C1E—C6E—C12E—C14E64.2 (3)
C31A—C32A—C33A—C34A35.2 (3)C5E—C6E—C12E—C15E118.8 (2)
C31A—O3A—C34A—C33A29.3 (3)C1E—C6E—C12E—C15E58.8 (3)
Mg1—O3A—C34A—C33A138.65 (16)C5E—C6E—C12E—C13E1.1 (3)
C32A—C33A—C34A—O3A39.7 (3)C1E—C6E—C12E—C13E176.5 (2)
C38A—O4A—C35A—C36A29.0 (3)O2E—C16E—C17E—C18E177.7 (2)
Mg1—O4A—C35A—C36A147.55 (17)C21E—C16E—C17E—C18E2.3 (3)
O4A—C35A—C36A—C37A4.6 (3)O2E—C16E—C17E—C22E0.6 (3)
C35A—C36A—C37A—C38A19.9 (3)C21E—C16E—C17E—C22E179.3 (2)
C35A—O4A—C38A—C37A41.8 (3)C16E—C17E—C18E—C19E0.5 (3)
Mg1—O4A—C38A—C37A134.77 (19)C22E—C17E—C18E—C19E177.8 (2)
C36A—C37A—C38A—O4A37.7 (3)C17E—C18E—C19E—C20E1.8 (4)
O1C—C1C—C2C—C3C177.8 (2)C17E—C18E—C19E—C26E176.2 (2)
C6C—C1C—C2C—C3C1.2 (3)C18E—C19E—C20E—C21E0.2 (3)
O1C—C1C—C2C—C7C1.0 (3)C26E—C19E—C20E—C21E177.8 (2)
C6C—C1C—C2C—C7C179.9 (2)C19E—C20E—C21E—C16E2.7 (3)
C1C—C2C—C3C—C4C0.2 (4)C19E—C20E—C21E—C27E178.1 (2)
C7C—C2C—C3C—C4C179.0 (2)O2E—C16E—C21E—C20E176.2 (2)
C2C—C3C—C4C—C5C0.9 (4)C17E—C16E—C21E—C20E3.9 (3)
C2C—C3C—C4C—C11C177.5 (2)O2E—C16E—C21E—C27E3.0 (3)
C3C—C4C—C5C—C6C1.2 (4)C17E—C16E—C21E—C27E176.9 (2)
C11C—C4C—C5C—C6C177.2 (2)C18E—C17E—C22E—C23E116.5 (2)
C4C—C5C—C6C—C1C0.3 (4)C16E—C17E—C22E—C23E61.8 (3)
C4C—C5C—C6C—C12C178.1 (2)C18E—C17E—C22E—C24E120.6 (2)
O1C—C1C—C6C—C5C178.0 (2)C16E—C17E—C22E—C24E61.1 (3)
C2C—C1C—C6C—C5C0.9 (3)C18E—C17E—C22E—C25E1.9 (3)
O1C—C1C—C6C—C12C0.3 (4)C16E—C17E—C22E—C25E179.8 (2)
C2C—C1C—C6C—C12C179.3 (2)C20E—C21E—C27E—C29E122.8 (2)
C3C—C2C—C7C—C10C1.8 (3)C16E—C21E—C27E—C29E58.0 (3)
C1C—C2C—C7C—C10C179.5 (2)C20E—C21E—C27E—C28E4.3 (3)
C3C—C2C—C7C—C8C117.0 (2)C16E—C21E—C27E—C28E176.4 (2)
C1C—C2C—C7C—C8C61.8 (3)C20E—C21E—C27E—C30E114.9 (2)
C3C—C2C—C7C—C9C120.5 (2)C16E—C21E—C27E—C30E64.3 (3)
C1C—C2C—C7C—C9C60.8 (3)C34E—O3E—C31E—C32E39.8 (3)
C5C—C6C—C12C—C15C121.8 (2)Mg3—O3E—C31E—C32E140.6 (2)
C1C—C6C—C12C—C15C59.8 (3)C34E—O3E—C31E—C32F0.7 (8)
C5C—C6C—C12C—C13C3.6 (4)Mg3—O3E—C31E—C32F179.7 (8)
C1C—C6C—C12C—C13C178.1 (3)O3E—C31E—C32E—C33E37.3 (4)
C5C—C6C—C12C—C14C115.8 (2)O3E—C31E—C32F—C33E24.7 (13)
C1C—C6C—C12C—C14C62.6 (3)C31E—C32F—C33E—C34E38.5 (11)
O1C—Mg2—O2C—C16C18.6 (4)C31E—C32E—C33E—C34E21.4 (4)
O3C—Mg2—O2C—C16C159.5 (4)C31E—O3E—C34E—C33E26.1 (3)
O4C—Mg2—O2C—C16C106.2 (4)Mg3—O3E—C34E—C33E154.3 (2)
Mg2—O2C—C16C—C17C82.9 (4)C32F—C33E—C34E—O3E40.2 (7)
Mg2—O2C—C16C—C21C97.7 (4)C32E—C33E—C34E—O3E2.1 (4)
O2C—C16C—C17C—C18C175.7 (2)C38E—O4E—C35E—C36E27.9 (3)
C21C—C16C—C17C—C18C4.9 (3)Mg3—O4E—C35E—C36E142.34 (17)
O2C—C16C—C17C—C22C6.2 (3)O4E—C35E—C36E—C37E39.6 (3)
C21C—C16C—C17C—C22C173.18 (19)C35E—C36E—C37E—C38E36.4 (3)
C16C—C17C—C18C—C19C2.1 (4)C35E—O4E—C38E—C37E4.5 (3)
C22C—C17C—C18C—C19C176.1 (2)Mg3—O4E—C38E—C37E165.11 (16)
C17C—C18C—C19C—C20C1.0 (4)C36E—C37E—C38E—O4E20.3 (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
Mr = 728.88Dx = 1.185 Mg m3
Monoclinic, C2/cMo Kα radiation, λ = 0.71073 Å
a = 27.7603 (18) ÅCell parameters from 2951 reflections
b = 9.0454 (6) Åθ = 2.3–22.9°
c = 18.4921 (13) ŵ = 0.12 mm1
β = 118.401 (2)°T = 120 K
V = 4084.5 (5) Å3Prism, colourless
Z = 40.45 × 0.33 × 0.23 mm
Data collection top
Bruker SMART APEXII
diffractometer
5888 independent reflections
Radiation source: fine-focus sealed tube4280 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.044
ω scansθmax = 30.0°, θmin = 1.7°
Absorption correction: multi-scan
(SADABS; Bruker, 2008)
h = 3838
Tmin = 0.952, Tmax = 0.979k = 1112
17279 measured reflectionsl = 2626
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.043Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.109H-atom parameters constrained
S = 1.01 w = 1/[σ2(Fo2) + (0.0471P)2 + 1.4031P]
where P = (Fo2 + 2Fc2)/3
5888 reflections(Δ/σ)max = 0.001
241 parametersΔρmax = 0.38 e Å3
2 restraintsΔρmin = 0.25 e Å3
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.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
Al10.52396 (2)0.49783 (4)0.59287 (2)0.01347 (10)
O10.58936 (4)0.57141 (10)0.64910 (5)0.0164 (2)
O20.46750 (4)0.57743 (10)0.49676 (5)0.0151 (2)
O30.48690 (4)0.64788 (10)0.63980 (6)0.0169 (2)
O40.41062 (4)0.78867 (11)0.59554 (6)0.0229 (2)
C10.63404 (5)0.64108 (15)0.70838 (8)0.0146 (3)
C20.66644 (5)0.57495 (15)0.78707 (8)0.0164 (3)
C30.70907 (6)0.65760 (17)0.84722 (8)0.0205 (3)
H30.7302210.6145590.8999550.025*
C40.72213 (6)0.79915 (17)0.83398 (9)0.0233 (3)
C50.69288 (6)0.85627 (16)0.75536 (9)0.0205 (3)
H50.7024500.9514930.7445850.025*
C60.65003 (5)0.78074 (15)0.69116 (8)0.0156 (3)
C70.65550 (6)0.41836 (16)0.80846 (8)0.0179 (3)
C80.70114 (6)0.36203 (18)0.89178 (9)0.0266 (3)
H8A0.7031130.4255570.9360340.040*
H8B0.7363170.3643800.8913940.040*
H8C0.6929880.2603920.9008110.040*
C90.60306 (6)0.42132 (16)0.81670 (9)0.0206 (3)
H9A0.6097030.4773440.8659510.031*
H9B0.5923790.3199490.8213530.031*
H9C0.5736090.4685680.7680730.031*
C100.65328 (6)0.30585 (16)0.74445 (9)0.0222 (3)
H10A0.6251220.3359290.6895660.033*
H10B0.6443350.2078470.7573270.033*
H10C0.6889530.3021830.7457270.033*
C110.76733 (7)0.8872 (2)0.90157 (10)0.0372 (4)
H11A0.7902640.9325740.8805410.056*
H11B0.7897680.8215230.9475540.056*
H11C0.7512910.9647410.9204870.056*
C120.62410 (5)0.84599 (15)0.60395 (8)0.0164 (3)
C130.63168 (6)0.73537 (16)0.54693 (9)0.0208 (3)
H13A0.6707140.7132290.5689070.031*
H13B0.6173980.7784280.4919080.031*
H13C0.6117660.6440210.5436680.031*
C140.56325 (6)0.88516 (16)0.57183 (9)0.0211 (3)
H14A0.5598240.9547200.6097610.032*
H14B0.5425710.7950270.5679690.032*
H14C0.5486820.9306390.5173410.032*
C150.65253 (6)0.98974 (16)0.60022 (9)0.0219 (3)
H15A0.6917720.9714070.6217500.033*
H15B0.6472431.0659720.6334530.033*
H15C0.6366561.0233600.5430710.033*
C160.42867 (6)0.67499 (16)0.49679 (8)0.0189 (3)
H16A0.3916240.6307920.4679890.023*
H16B0.4285910.7684020.4688310.023*
C170.44477 (6)0.70329 (15)0.58536 (8)0.0161 (3)
C180.42100 (7)0.82978 (17)0.67865 (9)0.0246 (3)
H18A0.4592200.8056700.7193730.030*0.507 (11)
H18B0.3960430.7749070.6933750.030*0.507 (11)
H18C0.4520350.7716440.7202620.030*0.493 (11)
H18D0.3882270.8091360.6850950.030*0.493 (11)
C19A0.4114 (4)0.9914 (3)0.6784 (6)0.0405 (13)0.507 (11)
H19A0.3735271.0139640.6375270.061*0.507 (11)
H19B0.4366031.0445140.6644410.061*0.507 (11)
H19C0.4175651.0222110.7329350.061*0.507 (11)
C19B0.4341 (4)0.9899 (3)0.6902 (6)0.0405 (13)0.493 (11)
H19D0.4672491.0087740.6853870.061*0.493 (11)
H19E0.4402611.0204330.7447730.061*0.493 (11)
H19F0.4035061.0463560.6480100.061*0.493 (11)
C200.50529 (6)0.31617 (16)0.63137 (8)0.0199 (3)
H20A0.5353330.2449920.6480510.030*
H20B0.4717820.2738060.5869220.030*
H20C0.4994090.3386940.6784200.030*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Al10.0137 (2)0.0133 (2)0.01195 (18)0.00072 (17)0.00492 (15)0.00090 (15)
O10.0142 (5)0.0168 (5)0.0144 (4)0.0032 (4)0.0038 (4)0.0020 (4)
O20.0148 (5)0.0155 (5)0.0138 (4)0.0033 (4)0.0059 (4)0.0006 (4)
O30.0181 (5)0.0168 (5)0.0149 (4)0.0010 (4)0.0071 (4)0.0009 (4)
O40.0284 (6)0.0231 (6)0.0186 (5)0.0104 (5)0.0123 (4)0.0005 (4)
C10.0113 (6)0.0166 (7)0.0145 (6)0.0000 (5)0.0050 (5)0.0036 (5)
C20.0141 (6)0.0176 (7)0.0170 (6)0.0016 (6)0.0070 (5)0.0010 (5)
C30.0157 (7)0.0245 (8)0.0154 (6)0.0026 (6)0.0027 (5)0.0009 (6)
C40.0172 (7)0.0246 (8)0.0212 (7)0.0040 (6)0.0036 (6)0.0052 (6)
C50.0171 (7)0.0160 (7)0.0244 (7)0.0031 (6)0.0067 (6)0.0024 (6)
C60.0129 (6)0.0157 (7)0.0168 (6)0.0005 (5)0.0059 (5)0.0020 (5)
C70.0174 (7)0.0180 (7)0.0158 (6)0.0016 (6)0.0060 (5)0.0016 (5)
C80.0247 (8)0.0273 (8)0.0211 (7)0.0003 (7)0.0054 (6)0.0060 (6)
C90.0235 (7)0.0200 (7)0.0201 (7)0.0003 (6)0.0118 (6)0.0004 (6)
C100.0267 (8)0.0170 (7)0.0237 (7)0.0050 (6)0.0128 (6)0.0022 (6)
C110.0293 (9)0.0354 (10)0.0276 (9)0.0107 (8)0.0022 (7)0.0058 (7)
C120.0158 (6)0.0146 (6)0.0176 (6)0.0002 (5)0.0071 (5)0.0009 (5)
C130.0247 (8)0.0189 (7)0.0204 (7)0.0007 (6)0.0120 (6)0.0006 (6)
C140.0187 (7)0.0192 (7)0.0228 (7)0.0020 (6)0.0077 (6)0.0028 (6)
C150.0223 (7)0.0176 (7)0.0247 (7)0.0008 (6)0.0103 (6)0.0021 (6)
C160.0180 (7)0.0205 (7)0.0156 (6)0.0062 (6)0.0061 (5)0.0008 (5)
C170.0181 (7)0.0130 (7)0.0184 (6)0.0007 (5)0.0098 (6)0.0002 (5)
C180.0355 (9)0.0243 (8)0.0192 (7)0.0064 (7)0.0172 (7)0.0003 (6)
C19A0.062 (4)0.0270 (11)0.034 (2)0.0032 (16)0.023 (4)0.0066 (10)
C19B0.062 (4)0.0270 (11)0.034 (2)0.0032 (16)0.023 (4)0.0066 (10)
C200.0219 (7)0.0190 (7)0.0161 (6)0.0032 (6)0.0067 (6)0.0006 (5)
Geometric parameters (Å, º) top
Al1—O11.7390 (10)C11—H11A0.9800
Al1—O21.8665 (10)C11—H11B0.9800
Al1—O2i1.9080 (10)C11—H11C0.9800
Al1—C201.9562 (14)C12—C131.5390 (19)
Al1—O32.1219 (10)C12—C151.5395 (19)
O1—C11.3580 (16)C12—C141.5418 (19)
O2—C161.3932 (16)C13—H13A0.9800
O3—C171.2298 (16)C13—H13B0.9800
O4—C171.3040 (16)C13—H13C0.9800
O4—C181.4705 (16)C14—H14A0.9800
C1—C61.4243 (19)C14—H14B0.9800
C1—C21.4280 (18)C14—H14C0.9800
C2—C31.394 (2)C15—H15A0.9800
C2—C71.539 (2)C15—H15B0.9800
C3—C41.384 (2)C15—H15C0.9800
C3—H30.9500C16—C171.5006 (19)
C4—C51.385 (2)C16—H16A0.9900
C4—C111.510 (2)C16—H16B0.9900
C5—C61.3957 (19)C18—C19B1.484 (3)
C5—H50.9500C18—C19A1.485 (3)
C6—C121.5371 (18)C18—H18A0.9900
C7—C91.534 (2)C18—H18B0.9900
C7—C101.5397 (19)C18—H18C0.9900
C7—C81.5433 (19)C18—H18D0.9900
C8—H8A0.9800C19A—H19A0.9800
C8—H8B0.9800C19A—H19B0.9800
C8—H8C0.9800C19A—H19C0.9800
C9—H9A0.9800C19B—H19D0.9800
C9—H9B0.9800C19B—H19E0.9800
C9—H9C0.9800C19B—H19F0.9800
C10—H10A0.9800C20—H20A0.9800
C10—H10B0.9800C20—H20B0.9800
C10—H10C0.9800C20—H20C0.9800
Al1—O2—Al1i107.13 (5)C6—C12—C13108.71 (11)
O2—Al1—O2i72.87 (5)C6—C12—C15112.16 (11)
O2—Al1—O377.98 (4)C13—C12—C15106.16 (11)
O2i—Al1—O3150.25 (4)C6—C12—C14111.90 (11)
O1—Al1—C20119.07 (6)C13—C12—C14111.55 (12)
O1—Al1—O2125.92 (5)C15—C12—C14106.24 (11)
O1—Al1—O2i97.48 (5)C12—C13—H13A109.5
O2—Al1—C20115.01 (6)C12—C13—H13B109.5
O2i—Al1—C20100.39 (5)H13A—C13—H13B109.5
O1—Al1—O394.70 (4)C12—C13—H13C109.5
C20—Al1—O397.16 (5)H13A—C13—H13C109.5
C1—O1—Al1162.41 (9)H13B—C13—H13C109.5
C16—O2—Al1122.92 (8)C12—C14—H14A109.5
C16—O2—Al1i129.95 (8)C12—C14—H14B109.5
C17—O3—Al1112.54 (8)H14A—C14—H14B109.5
C17—O4—C18120.40 (11)C12—C14—H14C109.5
O1—C1—C6119.55 (12)H14A—C14—H14C109.5
O1—C1—C2121.26 (12)H14B—C14—H14C109.5
C6—C1—C2119.15 (12)C12—C15—H15A109.5
C3—C2—C1118.20 (13)C12—C15—H15B109.5
C3—C2—C7118.99 (12)H15A—C15—H15B109.5
C1—C2—C7122.80 (12)C12—C15—H15C109.5
C4—C3—C2123.32 (13)H15A—C15—H15C109.5
C4—C3—H3118.3H15B—C15—H15C109.5
C2—C3—H3118.3O2—C16—C17106.24 (11)
C3—C4—C5117.31 (13)O2—C16—H16A110.5
C3—C4—C11121.75 (14)C17—C16—H16A110.5
C5—C4—C11120.92 (14)O2—C16—H16B110.5
C4—C5—C6123.19 (14)C17—C16—H16B110.5
C4—C5—H5118.4H16A—C16—H16B108.7
C6—C5—H5118.4O3—C17—O4126.66 (12)
C5—C6—C1118.30 (12)O3—C17—C16119.83 (12)
C5—C6—C12119.26 (12)O4—C17—C16113.51 (12)
C1—C6—C12122.34 (12)O4—C18—C19B108.0 (4)
C9—C7—C2108.78 (11)O4—C18—C19A107.4 (4)
C9—C7—C10113.26 (12)O4—C18—H18A110.2
C2—C7—C10110.57 (11)C19A—C18—H18A110.2
C9—C7—C8105.89 (11)O4—C18—H18B110.2
C2—C7—C8113.06 (12)C19A—C18—H18B110.2
C10—C7—C8105.25 (12)H18A—C18—H18B108.5
C7—C8—H8A109.5O4—C18—H18C110.1
C7—C8—H8B109.5C19B—C18—H18C110.1
H8A—C8—H8B109.5O4—C18—H18D110.1
C7—C8—H8C109.5C19B—C18—H18D110.1
H8A—C8—H8C109.5H18C—C18—H18D108.4
H8B—C8—H8C109.5C18—C19A—H19A109.5
C7—C9—H9A109.5C18—C19A—H19B109.5
C7—C9—H9B109.5H19A—C19A—H19B109.5
H9A—C9—H9B109.5C18—C19A—H19C109.5
C7—C9—H9C109.5H19A—C19A—H19C109.5
H9A—C9—H9C109.5H19B—C19A—H19C109.5
H9B—C9—H9C109.5C18—C19B—H19D109.5
C7—C10—H10A109.5C18—C19B—H19E109.5
C7—C10—H10B109.5H19D—C19B—H19E109.5
H10A—C10—H10B109.5C18—C19B—H19F109.5
C7—C10—H10C109.5H19D—C19B—H19F109.5
H10A—C10—H10C109.5H19E—C19B—H19F109.5
H10B—C10—H10C109.5Al1—C20—H20A109.5
C4—C11—H11A109.5Al1—C20—H20B109.5
C4—C11—H11B109.5H20A—C20—H20B109.5
H11A—C11—H11B109.5Al1—C20—H20C109.5
C4—C11—H11C109.5H20A—C20—H20C109.5
H11A—C11—H11C109.5H20B—C20—H20C109.5
H11B—C11—H11C109.5
O2—Al1—O1—C1104.5 (3)O1—C1—C6—C5174.04 (12)
O2i—Al1—O1—C1178.8 (3)C2—C1—C6—C57.89 (19)
C20—Al1—O1—C174.9 (3)O1—C1—C6—C129.60 (19)
O3—Al1—O1—C126.0 (3)C2—C1—C6—C12168.47 (12)
O1—Al1—O2—C1692.22 (11)C3—C2—C7—C9106.90 (14)
O2i—Al1—O2—C16179.07 (13)C1—C2—C7—C971.84 (15)
C20—Al1—O2—C1687.23 (11)C3—C2—C7—C10128.14 (13)
O3—Al1—O2—C165.13 (10)C1—C2—C7—C1053.12 (17)
O1—Al1—O2—Al1i86.85 (6)C3—C2—C7—C810.43 (18)
O2i—Al1—O2—Al1i0.000 (1)C1—C2—C7—C8170.83 (12)
C20—Al1—O2—Al1i93.69 (6)C5—C6—C12—C13119.36 (14)
O3—Al1—O2—Al1i173.94 (5)C1—C6—C12—C1356.96 (16)
Al1—O1—C1—C6108.5 (3)C5—C6—C12—C152.29 (17)
Al1—O1—C1—C273.5 (3)C1—C6—C12—C15174.04 (12)
O1—C1—C2—C3174.88 (12)C5—C6—C12—C14116.99 (14)
C6—C1—C2—C37.08 (19)C1—C6—C12—C1466.68 (16)
O1—C1—C2—C73.87 (19)Al1—O2—C16—C173.17 (15)
C6—C1—C2—C7174.16 (12)Al1i—O2—C16—C17175.68 (8)
C1—C2—C3—C41.2 (2)Al1—O3—C17—O4173.47 (11)
C7—C2—C3—C4179.97 (13)Al1—O3—C17—C166.85 (16)
C2—C3—C4—C53.7 (2)C18—O4—C17—O30.9 (2)
C2—C3—C4—C11177.79 (15)C18—O4—C17—C16178.76 (12)
C3—C4—C5—C62.8 (2)O2—C16—C17—O33.07 (18)
C11—C4—C5—C6178.65 (15)O2—C16—C17—O4177.21 (11)
C4—C5—C6—C12.9 (2)C17—O4—C18—C19B111.2 (4)
C4—C5—C6—C12173.54 (13)C17—O4—C18—C19A134.1 (4)
Symmetry code: (i) x+1, y+1, z+1.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
C18—H18C···O3ii0.992.583.5142 (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]Dx = 1.511 Mg m3
Mr = 1488.95Mo Kα radiation, λ = 0.71073 Å
Orthorhombic, PbcaCell parameters from 9785 reflections
a = 13.9163 (5) Åθ = 2.5–32.5°
b = 20.4248 (7) ŵ = 2.57 mm1
c = 23.0316 (8) ÅT = 120 K
V = 6546.4 (4) Å3Block, colourless
Z = 40.41 × 0.35 × 0.29 mm
F(000) = 3072
Data collection top
Bruker SMART APEXII
diffractometer
9558 independent reflections
Radiation source: fine-focus sealed tube8071 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.034
ω scansθmax = 30.0°, θmin = 1.8°
Absorption correction: multi-scan
(SADABS; Bruker, 2008)
h = 1819
Tmin = 0.438, Tmax = 0.542k = 2828
75283 measured reflectionsl = 3232
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.024Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.055H-atom parameters constrained
S = 1.02 w = 1/[σ2(Fo2) + (0.0215P)2 + 4.2408P]
where P = (Fo2 + 2Fc2)/3
9558 reflections(Δ/σ)max = 0.003
395 parametersΔρmax = 0.39 e Å3
0 restraintsΔρmin = 0.33 e Å3
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.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
Zn10.5000000.5000000.5000000.01217 (5)
Zn20.58987 (2)0.61185 (2)0.42352 (2)0.01625 (4)
Zn30.68764 (2)0.56805 (2)0.53808 (2)0.01556 (4)
Zn40.50011 (2)0.64765 (2)0.54342 (2)0.01533 (4)
O10.46396 (7)0.59376 (5)0.46770 (4)0.01436 (19)
O20.63400 (7)0.52508 (5)0.46377 (4)0.01469 (19)
O30.55162 (7)0.55696 (5)0.57109 (4)0.01428 (19)
O40.63210 (7)0.65304 (5)0.50407 (4)0.0161 (2)
C10.61913 (12)0.65491 (8)0.34936 (7)0.0235 (3)
H1A0.5837240.6969390.3483610.028*
H1B0.6885290.6655830.3491380.028*
C20.59666 (16)0.61829 (10)0.29374 (8)0.0383 (4)
H2A0.6095620.6466940.2603430.057*
H2B0.5288250.6054110.2936290.057*
H2C0.6370720.5790930.2912910.057*
C30.81718 (11)0.55251 (8)0.56917 (7)0.0248 (3)
H3A0.8488660.5198300.5438550.030*
H3B0.8538370.5938300.5653860.030*
C40.82737 (15)0.52919 (11)0.63135 (9)0.0412 (5)
H4A0.8953020.5209740.6398700.062*
H4B0.7906720.4886720.6366050.062*
H4C0.8027290.5628490.6577640.062*
C50.40653 (12)0.71151 (8)0.57355 (7)0.0247 (3)
H5A0.4246890.7549220.5578800.030*
H5B0.3432710.7003200.5565730.030*
C60.39219 (18)0.71948 (12)0.63788 (9)0.0511 (6)
H6A0.3427630.7527010.6450160.077*
H6B0.4527170.7332810.6558590.077*
H6C0.3717380.6776650.6546860.077*
C70.36944 (10)0.60644 (7)0.44480 (6)0.0165 (3)
H7A0.3273700.6215310.4767710.020*
H7B0.3423690.5650350.4295710.020*
C80.36850 (10)0.65694 (7)0.39715 (6)0.0166 (3)
C90.33533 (12)0.64208 (8)0.34185 (7)0.0244 (3)
H90.3151800.5987040.3332750.029*
C100.33117 (14)0.68966 (9)0.29891 (7)0.0307 (4)
H100.3080910.6787810.2613080.037*
C110.36055 (12)0.75277 (8)0.31084 (7)0.0274 (3)
H110.3583040.7853030.2813910.033*
C120.39331 (12)0.76856 (8)0.36582 (7)0.0251 (3)
H120.4132540.8120410.3741370.030*
C130.39710 (11)0.72112 (7)0.40881 (7)0.0213 (3)
H130.4193380.7323780.4465040.026*
C140.69587 (11)0.47650 (7)0.43833 (6)0.0183 (3)
H14A0.6560660.4398850.4236770.022*
H14B0.7389480.4588670.4687500.022*
C150.75593 (11)0.50283 (7)0.38929 (7)0.0203 (3)
C160.81634 (13)0.55593 (9)0.39759 (8)0.0322 (4)
H160.8196090.5765130.4345240.039*
C170.87241 (15)0.57927 (11)0.35177 (10)0.0448 (5)
H170.9132160.6160210.3573490.054*
C180.86840 (16)0.54888 (12)0.29852 (9)0.0502 (6)
H180.9063400.5648520.2672960.060*
C190.81003 (17)0.49574 (14)0.29031 (9)0.0531 (6)
H190.8085790.4744010.2536650.064*
C200.75310 (14)0.47304 (11)0.33530 (8)0.0359 (4)
H200.7117290.4367110.3290880.043*
C210.53478 (12)0.53288 (7)0.62841 (6)0.0187 (3)
H21A0.5787070.4956640.6357510.022*
H21B0.4681660.5160650.6306380.022*
C220.54884 (11)0.58323 (7)0.67550 (6)0.0176 (3)
C230.49784 (12)0.57583 (8)0.72721 (7)0.0245 (3)
H230.4529660.5410660.7311650.029*
C240.51226 (15)0.61887 (9)0.77281 (8)0.0345 (4)
H240.4779830.6130300.8081010.041*
C250.57620 (15)0.67030 (9)0.76734 (8)0.0367 (4)
H250.5857200.6997840.7987240.044*
C260.62617 (13)0.67864 (9)0.71606 (8)0.0314 (4)
H260.6694630.7143010.7119350.038*
C270.61321 (12)0.63491 (8)0.67046 (7)0.0235 (3)
H270.6486730.6404160.6355520.028*
C280.69878 (11)0.70730 (7)0.50334 (8)0.0265 (3)
H28A0.7381090.7047960.4675940.032*
H28B0.7427090.7033590.5369720.032*
C290.65014 (11)0.77258 (7)0.50558 (8)0.0239 (3)
C30A0.6403 (5)0.7980 (3)0.5626 (3)0.0315 (10)0.622 (6)
H30A0.6652940.7747560.5949850.038*0.622 (6)
C31A0.5928 (4)0.8580 (3)0.5702 (3)0.0481 (14)0.622 (6)
H31A0.5852790.8756710.6081270.058*0.622 (6)
C32A0.5566 (4)0.8918 (3)0.5222 (3)0.0537 (19)0.622 (6)
H32A0.5227120.9317280.5274600.064*0.622 (6)
C33A0.5702 (4)0.8671 (3)0.4674 (3)0.0469 (14)0.622 (6)
H33A0.5488720.8909240.4344370.056*0.622 (6)
C34A0.6162 (5)0.8060 (4)0.4604 (3)0.0316 (12)0.622 (6)
H34A0.6231170.7883120.4224390.038*0.622 (6)
C30B0.6217 (9)0.8103 (6)0.5519 (6)0.0315 (10)0.378 (6)
H30B0.6279720.7931200.5900480.038*0.378 (6)
C31B0.5844 (9)0.8723 (5)0.5447 (5)0.0481 (14)0.378 (6)
H31B0.5694230.8983440.5775940.058*0.378 (6)
C32B0.5695 (7)0.8957 (5)0.4912 (5)0.0537 (19)0.378 (6)
H32B0.5408970.9376670.4871700.064*0.378 (6)
C33B0.5937 (7)0.8614 (5)0.4418 (5)0.0469 (14)0.378 (6)
H33B0.5812890.8796220.4045600.056*0.378 (6)
C34B0.6354 (10)0.8014 (8)0.4466 (6)0.0316 (12)0.378 (6)
H34B0.6549540.7780930.4128600.038*0.378 (6)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Zn10.01229 (10)0.01109 (9)0.01314 (10)0.00114 (8)0.00099 (8)0.00026 (7)
Zn20.01630 (8)0.01636 (8)0.01610 (8)0.00198 (6)0.00180 (6)0.00330 (6)
Zn30.01291 (8)0.01511 (7)0.01865 (8)0.00022 (6)0.00094 (6)0.00047 (6)
Zn40.01456 (8)0.01290 (7)0.01852 (8)0.00077 (6)0.00031 (6)0.00188 (6)
O10.0126 (5)0.0138 (4)0.0167 (5)0.0005 (4)0.0009 (4)0.0020 (4)
O20.0136 (5)0.0136 (4)0.0169 (5)0.0001 (4)0.0029 (4)0.0003 (4)
O30.0157 (5)0.0137 (4)0.0134 (4)0.0006 (4)0.0008 (4)0.0002 (3)
O40.0141 (5)0.0124 (4)0.0218 (5)0.0035 (4)0.0002 (4)0.0010 (4)
C10.0266 (8)0.0224 (7)0.0215 (7)0.0033 (6)0.0026 (6)0.0062 (6)
C20.0462 (12)0.0482 (11)0.0205 (8)0.0070 (9)0.0028 (8)0.0012 (8)
C30.0167 (7)0.0244 (8)0.0332 (9)0.0026 (6)0.0041 (6)0.0029 (6)
C40.0323 (10)0.0514 (12)0.0400 (11)0.0011 (9)0.0170 (9)0.0031 (9)
C50.0238 (8)0.0194 (7)0.0309 (8)0.0055 (6)0.0018 (7)0.0023 (6)
C60.0640 (15)0.0543 (13)0.0348 (11)0.0368 (12)0.0078 (10)0.0049 (9)
C70.0137 (6)0.0165 (6)0.0195 (6)0.0011 (5)0.0014 (5)0.0029 (5)
C80.0114 (6)0.0190 (6)0.0193 (7)0.0022 (5)0.0006 (5)0.0033 (5)
C90.0281 (9)0.0220 (7)0.0231 (8)0.0004 (6)0.0053 (6)0.0004 (6)
C100.0382 (10)0.0339 (9)0.0200 (8)0.0024 (8)0.0069 (7)0.0044 (7)
C110.0273 (9)0.0296 (8)0.0251 (8)0.0053 (7)0.0001 (7)0.0118 (7)
C120.0262 (8)0.0195 (7)0.0295 (8)0.0000 (6)0.0023 (7)0.0069 (6)
C130.0226 (8)0.0207 (7)0.0206 (7)0.0020 (6)0.0007 (6)0.0025 (6)
C140.0190 (7)0.0150 (6)0.0211 (7)0.0002 (5)0.0058 (6)0.0003 (5)
C150.0170 (7)0.0226 (7)0.0212 (7)0.0054 (6)0.0045 (6)0.0026 (6)
C160.0311 (9)0.0302 (9)0.0352 (9)0.0039 (7)0.0129 (8)0.0029 (7)
C170.0299 (10)0.0421 (11)0.0623 (14)0.0000 (9)0.0204 (10)0.0209 (10)
C180.0349 (11)0.0768 (16)0.0389 (11)0.0217 (11)0.0231 (9)0.0293 (11)
C190.0420 (13)0.0930 (19)0.0244 (9)0.0135 (13)0.0133 (9)0.0001 (11)
C200.0273 (9)0.0542 (12)0.0263 (9)0.0053 (9)0.0065 (7)0.0079 (8)
C210.0249 (8)0.0169 (6)0.0142 (6)0.0019 (6)0.0009 (6)0.0005 (5)
C220.0184 (7)0.0176 (6)0.0168 (6)0.0034 (5)0.0014 (5)0.0020 (5)
C230.0292 (9)0.0231 (7)0.0213 (7)0.0004 (6)0.0046 (6)0.0030 (6)
C240.0459 (11)0.0347 (9)0.0230 (8)0.0001 (8)0.0103 (8)0.0096 (7)
C250.0446 (12)0.0366 (10)0.0288 (9)0.0025 (8)0.0021 (8)0.0179 (8)
C260.0282 (9)0.0303 (9)0.0358 (9)0.0068 (7)0.0001 (7)0.0130 (7)
C270.0209 (8)0.0264 (8)0.0231 (7)0.0025 (6)0.0024 (6)0.0051 (6)
C280.0169 (7)0.0164 (7)0.0463 (10)0.0056 (6)0.0026 (7)0.0013 (7)
C290.0163 (7)0.0147 (6)0.0409 (9)0.0062 (5)0.0014 (7)0.0022 (6)
C30A0.022 (3)0.023 (3)0.049 (3)0.0004 (17)0.0027 (18)0.0082 (19)
C31A0.0339 (17)0.031 (2)0.080 (4)0.0042 (17)0.005 (3)0.025 (3)
C32A0.0207 (19)0.0223 (13)0.118 (6)0.0013 (12)0.002 (3)0.016 (3)
C33A0.034 (3)0.0245 (15)0.082 (5)0.0024 (17)0.020 (2)0.009 (3)
C34A0.027 (3)0.0264 (16)0.041 (4)0.008 (2)0.005 (2)0.007 (2)
C30B0.022 (3)0.023 (3)0.049 (3)0.0004 (17)0.0027 (18)0.0082 (19)
C31B0.0339 (17)0.031 (2)0.080 (4)0.0042 (17)0.005 (3)0.025 (3)
C32B0.0207 (19)0.0223 (13)0.118 (6)0.0013 (12)0.002 (3)0.016 (3)
C33B0.034 (3)0.0245 (15)0.082 (5)0.0024 (17)0.020 (2)0.009 (3)
C34B0.027 (3)0.0264 (16)0.041 (4)0.008 (2)0.005 (2)0.007 (2)
Geometric parameters (Å, º) top
Zn1—O12.1148 (9)C11—H110.9500
Zn1—O22.1062 (10)C12—C131.386 (2)
Zn1—O32.1332 (9)C12—H120.9500
Zn1—O2i2.1062 (10)C13—H130.9500
Zn1—O1i2.1149 (9)C14—C151.504 (2)
Zn1—O3i2.1332 (9)C14—H14A0.9900
Zn1—Zn3i3.0854 (2)C14—H14B0.9900
Zn1—Zn33.0854 (2)C15—C201.385 (2)
Zn1—Zn2i3.1442 (2)C15—C161.385 (2)
Zn1—Zn23.1443 (2)C16—C171.396 (2)
Zn2—O12.0596 (10)C16—H160.9500
Zn2—O22.0922 (10)C17—C181.376 (3)
Zn2—O42.1203 (10)C17—H170.9500
Zn2—Zn33.1005 (2)C18—C191.369 (4)
Zn2—Zn43.1180 (2)C18—H180.9500
Zn3—O22.0631 (10)C19—C201.384 (3)
Zn3—O32.0524 (10)C19—H190.9500
Zn3—O42.0553 (10)C20—H200.9500
Zn3—Zn43.0771 (2)C21—C221.5072 (19)
Zn4—O12.1228 (10)C21—H21A0.9900
Zn4—O32.0858 (10)C21—H21B0.9900
Zn4—O42.0511 (10)C22—C271.389 (2)
Zn2—C11.9637 (15)C22—C231.395 (2)
Zn3—C31.9655 (16)C23—C241.384 (2)
Zn4—C51.9695 (15)C23—H230.9500
O1—C71.4407 (17)C24—C251.382 (3)
O2—C141.4385 (17)C24—H240.9500
O3—C211.4282 (16)C25—C261.381 (3)
O4—C281.4456 (17)C25—H250.9500
C1—C21.516 (2)C26—C271.390 (2)
C1—H1A0.9900C26—H260.9500
C1—H1B0.9900C27—H270.9500
C2—H2A0.9800C28—C291.496 (2)
C2—H2B0.9800C28—H28A0.9900
C2—H2C0.9800C28—H28B0.9900
C3—C41.516 (3)C29—C34A1.332 (9)
C3—H3A0.9900C29—C30B1.374 (15)
C3—H3B0.9900C29—C30A1.418 (8)
C4—H4A0.9800C29—C34B1.495 (16)
C4—H4B0.9800C30A—C31A1.404 (7)
C4—H4C0.9800C30A—H30A0.9500
C5—C61.504 (3)C31A—C32A1.398 (8)
C5—H5A0.9900C31A—H31A0.9500
C5—H5B0.9900C32A—C33A1.372 (7)
C6—H6A0.9800C32A—H32A0.9500
C6—H6B0.9800C33A—C34A1.411 (9)
C6—H6C0.9800C33A—H33A0.9500
C7—C81.5061 (19)C34A—H34A0.9500
C7—H7A0.9900C30B—C31B1.379 (13)
C7—H7B0.9900C30B—H30B0.9500
C8—C91.388 (2)C31B—C32B1.336 (15)
C8—C131.396 (2)C31B—H31B0.9500
C9—C101.388 (2)C32B—C33B1.379 (12)
C9—H90.9500C32B—H32B0.9500
C10—C111.380 (3)C33B—C34B1.362 (19)
C10—H100.9500C33B—H33B0.9500
C11—C121.384 (2)C34B—H34B0.9500
O2—Zn1—O181.39 (4)C4—C3—Zn3118.74 (13)
O2—Zn1—O1i98.61 (4)C4—C3—H3A107.6
O1—Zn1—O381.72 (4)Zn3—C3—H3A107.6
O1—Zn1—O3i98.28 (4)C4—C3—H3B107.6
O2—Zn1—O382.72 (4)Zn3—C3—H3B107.6
O2—Zn1—O3i97.28 (4)H3A—C3—H3B107.1
O2i—Zn1—O2180.0C3—C4—H4A109.5
O2i—Zn1—O198.61 (4)C3—C4—H4B109.5
O2i—Zn1—O1i81.39 (4)H4A—C4—H4B109.5
O1—Zn1—O1i180.00 (2)C3—C4—H4C109.5
O2i—Zn1—O3i82.72 (4)H4A—C4—H4C109.5
O1i—Zn1—O3i81.72 (4)H4B—C4—H4C109.5
O2i—Zn1—O397.29 (4)C6—C5—Zn4120.43 (12)
O1i—Zn1—O398.28 (4)C6—C5—H5A107.2
O3i—Zn1—O3180.0Zn4—C5—H5A107.2
O2i—Zn1—Zn3i41.73 (3)C6—C5—H5B107.2
O2—Zn1—Zn3i138.27 (3)Zn4—C5—H5B107.2
O1—Zn1—Zn3i96.16 (3)H5A—C5—H5B106.9
O1i—Zn1—Zn3i83.84 (3)C5—C6—H6A109.5
O3i—Zn1—Zn3i41.51 (3)C5—C6—H6B109.5
O3—Zn1—Zn3i138.49 (3)H6A—C6—H6B109.5
O2i—Zn1—Zn3138.27 (3)C5—C6—H6C109.5
O2—Zn1—Zn341.73 (3)H6A—C6—H6C109.5
O1—Zn1—Zn383.84 (3)H6B—C6—H6C109.5
O1i—Zn1—Zn396.16 (3)O1—C7—C8113.44 (12)
O3i—Zn1—Zn3138.49 (3)O1—C7—H7A108.9
O3—Zn1—Zn341.51 (3)C8—C7—H7A108.9
Zn3i—Zn1—Zn3180.0O1—C7—H7B108.9
O2i—Zn1—Zn2i41.33 (3)C8—C7—H7B108.9
O2—Zn1—Zn2i138.67 (3)H7A—C7—H7B107.7
O1—Zn1—Zn2i139.53 (3)C9—C8—C13118.45 (13)
O1i—Zn1—Zn2i40.47 (3)C9—C8—C7121.44 (13)
O3i—Zn1—Zn2i84.25 (3)C13—C8—C7120.03 (13)
O3—Zn1—Zn2i95.75 (3)C10—C9—C8120.97 (15)
Zn3i—Zn1—Zn2i59.687 (5)C10—C9—H9119.5
Zn3—Zn1—Zn2i120.313 (5)C8—C9—H9119.5
O2i—Zn1—Zn2138.66 (3)C11—C10—C9119.99 (16)
O2—Zn1—Zn241.34 (3)C11—C10—H10120.0
O1—Zn1—Zn240.47 (3)C9—C10—H10120.0
O1i—Zn1—Zn2139.53 (3)C10—C11—C12119.83 (15)
O3i—Zn1—Zn295.75 (3)C10—C11—H11120.1
O3—Zn1—Zn284.25 (3)C12—C11—H11120.1
Zn3i—Zn1—Zn2120.313 (4)C11—C12—C13120.21 (15)
Zn3—Zn1—Zn259.687 (5)C11—C12—H12119.9
Zn2i—Zn1—Zn2180.0C13—C12—H12119.9
C1—Zn2—O1133.35 (6)C12—C13—C8120.54 (15)
C1—Zn2—O2134.74 (6)C12—C13—H13119.7
O1—Zn2—O283.04 (4)C8—C13—H13119.7
C1—Zn2—O4121.72 (5)O2—C14—C15113.07 (12)
O1—Zn2—O482.80 (4)O2—C14—H14A109.0
O2—Zn2—O482.36 (4)C15—C14—H14A109.0
C1—Zn2—Zn3141.11 (5)O2—C14—H14B109.0
O1—Zn2—Zn384.32 (3)C15—C14—H14B109.0
O2—Zn2—Zn341.38 (3)H14A—C14—H14B107.8
O4—Zn2—Zn341.25 (3)C20—C15—C16119.02 (16)
C1—Zn2—Zn4138.45 (5)C20—C15—C14120.08 (15)
O1—Zn2—Zn442.58 (3)C16—C15—C14120.88 (14)
O2—Zn2—Zn485.63 (3)C15—C16—C17120.13 (19)
O4—Zn2—Zn440.79 (3)C15—C16—H16119.9
Zn3—Zn2—Zn459.316 (6)C17—C16—H16119.9
C1—Zn2—Zn1153.53 (5)C18—C17—C16119.8 (2)
O1—Zn2—Zn141.80 (3)C18—C17—H17120.1
O2—Zn2—Zn141.67 (3)C16—C17—H17120.1
O4—Zn2—Zn184.74 (3)C19—C18—C17120.34 (18)
Zn3—Zn2—Zn159.214 (4)C19—C18—H18119.8
Zn4—Zn2—Zn160.975 (5)C17—C18—H18119.8
C3—Zn3—O3133.87 (6)C18—C19—C20120.1 (2)
C3—Zn3—O4128.33 (6)C18—C19—H19119.9
C3—Zn3—O2124.43 (6)C20—C19—H19119.9
O3—Zn3—O285.79 (4)C19—C20—C15120.6 (2)
O4—Zn3—O284.67 (4)C19—C20—H20119.7
O3—Zn3—O483.54 (4)C15—C20—H20119.7
C3—Zn3—Zn4148.06 (5)O3—C21—C22114.13 (12)
O3—Zn3—Zn442.38 (3)O3—C21—H21A108.7
O4—Zn3—Zn441.41 (3)C22—C21—H21A108.7
O2—Zn3—Zn487.20 (3)O3—C21—H21B108.7
C3—Zn3—Zn1143.80 (5)C22—C21—H21B108.7
O3—Zn3—Zn143.53 (3)H21A—C21—H21B107.6
O4—Zn3—Zn187.36 (3)C27—C22—C23118.80 (14)
O2—Zn3—Zn142.81 (3)C27—C22—C21122.81 (13)
Zn4—Zn3—Zn162.072 (5)C23—C22—C21118.32 (14)
C3—Zn3—Zn2139.39 (5)C24—C23—C22120.35 (16)
O3—Zn3—Zn286.70 (3)C24—C23—H23119.8
O4—Zn3—Zn242.86 (3)C22—C23—H23119.8
O2—Zn3—Zn242.10 (3)C25—C24—C23120.46 (16)
Zn4—Zn3—Zn260.624 (6)C25—C24—H24119.8
Zn1—Zn3—Zn261.099 (5)C23—C24—H24119.8
C5—Zn4—O4135.42 (6)C26—C25—C24119.71 (16)
C5—Zn4—O3135.05 (6)C26—C25—H25120.1
C5—Zn4—O1118.43 (6)C24—C25—H25120.1
O3—Zn4—O182.65 (4)C25—C26—C27120.09 (16)
O4—Zn4—O182.94 (4)C25—C26—H26120.0
O4—Zn4—O382.82 (4)C27—C26—H26120.0
C5—Zn4—Zn3157.64 (5)C22—C27—C26120.57 (15)
O4—Zn4—Zn341.52 (3)C22—C27—H27119.7
O3—Zn4—Zn341.55 (3)C26—C27—H27119.7
O1—Zn4—Zn383.93 (3)O4—C28—C29113.10 (13)
C5—Zn4—Zn2137.08 (5)O4—C28—H28A109.0
O4—Zn4—Zn242.48 (3)C29—C28—H28A109.0
O3—Zn4—Zn285.68 (3)O4—C28—H28B109.0
O1—Zn4—Zn241.03 (3)C29—C28—H28B109.0
Zn3—Zn4—Zn260.059 (5)H28A—C28—H28B107.8
C7—O1—Zn2124.31 (8)C34A—C29—C30A120.2 (4)
C7—O1—Zn1120.53 (8)C30B—C29—C34B116.5 (7)
Zn2—O1—Zn197.73 (4)C34A—C29—C28126.2 (3)
C7—O1—Zn4115.09 (8)C30B—C29—C28131.0 (4)
Zn2—O1—Zn496.39 (4)C30A—C29—C28113.7 (2)
Zn1—O1—Zn497.14 (4)C34B—C29—C28112.4 (6)
C14—O2—Zn3114.51 (8)C31A—C30A—C29118.8 (4)
C14—O2—Zn2125.41 (8)C31A—C30A—H30A120.6
Zn3—O2—Zn296.51 (4)C29—C30A—H30A120.6
C14—O2—Zn1121.57 (8)C32A—C31A—C30A120.1 (5)
Zn3—O2—Zn195.46 (4)C32A—C31A—H31A120.0
Zn2—O2—Zn196.99 (4)C30A—C31A—H31A120.0
C21—O3—Zn3122.12 (9)C33A—C32A—C31A119.8 (5)
C21—O3—Zn4122.13 (8)C33A—C32A—H32A120.1
Zn3—O3—Zn496.07 (4)C31A—C32A—H32A120.1
C21—O3—Zn1117.80 (8)C32A—C33A—C34A119.6 (6)
Zn3—O3—Zn194.96 (4)C32A—C33A—H33A120.2
Zn4—O3—Zn197.71 (4)C34A—C33A—H33A120.2
C28—O4—Zn4128.40 (9)C29—C34A—C33A121.6 (5)
C28—O4—Zn3114.24 (9)C29—C34A—H34A119.2
Zn4—O4—Zn397.07 (4)C33A—C34A—H34A119.2
C28—O4—Zn2118.16 (10)C29—C30B—C31B122.0 (10)
Zn4—O4—Zn296.73 (4)C29—C30B—H30B119.0
Zn3—O4—Zn295.88 (4)C31B—C30B—H30B119.0
C2—C1—Zn2118.11 (12)C32B—C31B—C30B119.9 (10)
C2—C1—H1A107.8C32B—C31B—H31B120.1
Zn2—C1—H1A107.8C30B—C31B—H31B120.1
C2—C1—H1B107.8C31B—C32B—C33B122.8 (10)
Zn2—C1—H1B107.8C31B—C32B—H32B118.6
H1A—C1—H1B107.1C33B—C32B—H32B118.6
C1—C2—H2A109.5C34B—C33B—C32B119.6 (11)
C1—C2—H2B109.5C34B—C33B—H33B120.2
H2A—C2—H2B109.5C32B—C33B—H33B120.2
C1—C2—H2C109.5C33B—C34B—C29119.1 (9)
H2A—C2—H2C109.5C33B—C34B—H34B120.4
H2B—C2—H2C109.5C29—C34B—H34B120.4
Zn2—O1—C7—C822.61 (16)C27—C22—C23—C240.8 (2)
Zn1—O1—C7—C8148.87 (9)C21—C22—C23—C24176.55 (16)
Zn4—O1—C7—C895.31 (12)C22—C23—C24—C251.0 (3)
O1—C7—C8—C9120.11 (15)C23—C24—C25—C260.2 (3)
O1—C7—C8—C1362.97 (18)C24—C25—C26—C270.9 (3)
C13—C8—C9—C100.4 (2)C23—C22—C27—C260.3 (2)
C7—C8—C9—C10177.39 (15)C21—C22—C27—C26177.53 (15)
C8—C9—C10—C110.2 (3)C25—C26—C27—C221.2 (3)
C9—C10—C11—C120.6 (3)Zn4—O4—C28—C2931.3 (2)
C10—C11—C12—C130.3 (3)Zn3—O4—C28—C29153.19 (12)
C11—C12—C13—C80.3 (2)Zn2—O4—C28—C2995.18 (15)
C9—C8—C13—C120.7 (2)O4—C28—C29—C34A85.6 (5)
C7—C8—C13—C12177.71 (14)O4—C28—C29—C30B88.2 (8)
Zn3—O2—C14—C1597.35 (12)O4—C28—C29—C30A93.4 (4)
Zn2—O2—C14—C1521.14 (17)O4—C28—C29—C34B95.0 (7)
Zn1—O2—C14—C15148.88 (10)C34A—C29—C30A—C31A1.1 (9)
O2—C14—C15—C20124.89 (16)C28—C29—C30A—C31A177.9 (5)
O2—C14—C15—C1656.6 (2)C29—C30A—C31A—C32A0.3 (9)
C20—C15—C16—C170.8 (3)C30A—C31A—C32A—C33A2.0 (9)
C14—C15—C16—C17179.26 (16)C31A—C32A—C33A—C34A3.4 (8)
C15—C16—C17—C180.8 (3)C30A—C29—C34A—C33A0.3 (9)
C16—C17—C18—C190.3 (3)C28—C29—C34A—C33A179.2 (4)
C17—C18—C19—C201.3 (3)C32A—C33A—C34A—C292.5 (9)
C18—C19—C20—C151.3 (3)C34B—C29—C30B—C31B2.0 (16)
C16—C15—C20—C190.3 (3)C28—C29—C30B—C31B174.6 (8)
C14—C15—C20—C19178.22 (18)C29—C30B—C31B—C32B4.2 (18)
Zn3—O3—C21—C2279.13 (14)C30B—C31B—C32B—C33B2.9 (17)
Zn4—O3—C21—C2243.68 (16)C31B—C32B—C33B—C34B0.6 (16)
Zn1—O3—C21—C22164.36 (10)C32B—C33B—C34B—C292.7 (17)
O3—C21—C22—C2729.7 (2)C30B—C29—C34B—C33B1.4 (16)
O3—C21—C22—C23153.07 (14)C28—C29—C34B—C33B178.7 (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
Mn is number average molecular mass, Mn,theo is the theoretically calculated Mn, ĐM is a polydispersity index determined as ĐM = Mw/Mn, where Mw is the weight average molecular mass, and Conv. is a monomer-to-polymer conversion value.
RunCatalystROH activatorε-CL/ROHReaction time (min)Conv. (%)Mn,theo.aMn, NMRbMn,GPCcĐMc
1(1)iPrOH10020>991147012940131201.30
2(1)tBuOH10020111330n.d.n.d.n.d.
3(1)tBuOH100360891023014110238001.76
4(1)tBuCH2OH10020>991130012170112001.24
5(1)Cholesterol6020>997240705069401.37
6(1)Cyclohexyl-protected furanose7520>988820913077402.14
7(2)no10020354100n.d.82003.45
8(2)no100609811290n.d.164002.82
9(3)no10060333870753064003.22
Notes: (a) Mn,theo = MWε-CL × [M]0/[I]0 × conversion + MWROH, where MWε-CL is the molecular weight of ε-CL, MWROH 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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