A dinuclear zinc complex containing a diamond-core geometry: [Zn₂(μ₂-GueO)₂(GueO)₂(py)₂]·0.5(toluene) (GueOH is guethol)

The title zinc alkoxide, bis­(μ-2-eth­oxy­phenolato)-κ³O¹,O²:O¹;κ³O¹:O¹,O²-bis­[(2-eth­oxy­phenolato-κ²O¹,O²)(pyridine-κN)zinc(II)] toluene hemisolvate, [Zn₂(C₈H₉O₂)₄(C₅H₅N)₂]·0.5C₇H₈, crystallizes with two independent complex molecules located on inversion centres and one independent toluene solvent mol­ecule disordered about an inversion centre. The Zn^II atoms are six-coordinated in distorted octa­hedral geometries with O₅N donor sets. The Zn^II ions and bridging alkoxide groups are arranged in a diamond Zn₂O₂ core structure. The guetholate (2-eth­oxy­phenolate) ligands adopt two different coordination modes, viz. peripheral chelating and μ₂-bridging. Preliminary investigations of the catalytic activity of the compound in the ring-opening polymerization of L-lactide demonstrate rapid and efficient generation of polylactide.

Computing details

Data collection: CrysAlis CCD (Oxford Diffraction, 2007); cell refinement: CrysAlis RED (Oxford Diffraction, 2007); data reduction: CrysAlis RED (Oxford Diffraction, 2007); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: XP in SHELXTL (Sheldrick, 2008); software used to prepare material for publication: SHELXL97 (Sheldrick, 2008).

Bis(µ-2-ethoxyphenolato)-κ³O¹,O²:O¹;κ³O¹:O¹,O²-bis[(2-ethoxyphenolato-κ²O¹,O²)(pyridine-κN)zinc(II)] toluene hemisolvate

Crystal data

[Zn2(C8H9O2)4(C5H5N)2]·0.5C7H8	Z = 2
Mr = 883.62	F(000) = 922
Triclinic, P1	Dx = 1.428 Mg m^−3
Hall symbol: -P 1	Mo Kα radiation, λ = 0.71073 Å
a = 10.151 (3) Å	Cell parameters from 11405 reflections
b = 13.063 (4) Å	θ = 3.1–36.8°
c = 16.297 (5) Å	µ = 1.22 mm^−1
α = 81.37 (2)°	T = 100 K
β = 74.20 (3)°	Plate, colourless
γ = 85.95 (4)°	0.35 × 0.26 × 0.11 mm
V = 2054.8 (11) Å^3

Data collection

Kuma KM-4-CCD diffractometer	8890 independent reflections
Radiation source: fine-focus sealed tube	7038 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.023
ω scans	θmax = 27.0°, θmin = 3.1°
Absorption correction: analytical (CrysAlis RED; Oxford Diffraction, 2007)	h = −12→12
Tmin = 0.727, Tmax = 0.897	k = −16→16
18312 measured reflections	l = −20→20

Refinement

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.030	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.074	H-atom parameters constrained
S = 1.03	w = 1/[σ^2(Fo^2) + (0.0423P)^2] where P = (Fo^2 + 2Fc^2)/3
8890 reflections	(Δ/σ)max = 0.001
543 parameters	Δρmax = 0.39 e Å^−3
0 restraints	Δρmin = −0.27 e Å^−3

Special details

Experimental. ¹H NMR (300 MHz, C₆D₆): δ 8.78 (m, 4H, py), 7.64 (m, 4H, ArH, GeuO), 6.94 (m, 4H, ArH, GeuO), 6.85 (m, 2H, py), 6.58 – 6.63 (m, 8H, ArH, GeuO), 6.49 (m, 4H, py), 3.66 (s, 8H, CH₂), 0.81 (s, 12H, CH₃). ¹³C NMR (75 MHz, C₆D₆): δ 149.8 (4 C, ArH, py), 147.3 (4 C, Ar), 146.8 (4 C, Ar), 137.1 (2 C, ArH, py), 124.0 (4 C, ArH, py), 122.5 (4 C, ArH, GeuO), 118.9 (4 C, ArH, GeuO), 115.2 (4 C, ArH, GeuO), 111.1 (4 C, ArH, GeuO), 63.6 (4 C, CH₂), 13.9 (4 C, CH₃).

FTIR (nujol, cm^-1): 3317 (w), 3046 (w), 2582 (w), 1942 (w), 1748 (w), 1607 (m), 1587 (s), 1492 (s), 1450 (s), 1327 (s), 1308 (s), 1290 (s), 1258 (s), 1205 (s), 1195 (s), 1156 (m), 1124 (m), 1111 (s), 1083 (w), 1070 (m), 1042 (s), 1016 (m), 958 (w), 924 (w), 903 (m), 844 (s), 780 (w), 759 (m), 740 (s), 704 (s), 636 (m), 613 (m), 596 (w), 571 (w), 542 (w), 481 (w), 452 (w), 425 (m).

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 (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
Zn1	0.34972 (2)	0.539325 (16)	0.035710 (13)	0.01522 (6)
O1	0.23565 (12)	0.64457 (9)	−0.00602 (8)	0.0167 (3)
C1	0.27838 (18)	0.74056 (14)	−0.03359 (11)	0.0158 (4)
O2	0.42875 (14)	0.71421 (10)	0.05449 (8)	0.0221 (3)
C2	0.37571 (19)	0.78348 (14)	−0.00216 (12)	0.0184 (4)
C3	0.4131 (2)	0.88505 (15)	−0.02863 (13)	0.0244 (4)
H3	0.4793	0.9121	−0.0070	0.029*
C4	0.3545 (2)	0.94817 (15)	−0.08684 (13)	0.0255 (4)
H4	0.3788	1.0186	−0.1038	0.031*
C5	0.26088 (19)	0.90773 (15)	−0.11987 (12)	0.0215 (4)
H5	0.2208	0.9502	−0.1599	0.026*
C6	0.22563 (18)	0.80515 (15)	−0.09449 (11)	0.0188 (4)
H6	0.1635	0.7777	−0.1192	0.023*
C7	0.50950 (19)	0.75427 (15)	0.10240 (12)	0.0204 (4)
H7A	0.5769	0.8024	0.0627	0.024*
H7B	0.5609	0.6962	0.1274	0.024*
C8	0.4222 (2)	0.81035 (16)	0.17357 (13)	0.0279 (5)
H8A	0.3773	0.8714	0.1487	0.033*
H8B	0.4800	0.8322	0.2067	0.033*
H8C	0.3526	0.7640	0.2116	0.033*
O9	0.50443 (12)	0.47961 (9)	0.07975 (7)	0.0158 (3)
C9	0.51397 (18)	0.49115 (13)	0.15847 (11)	0.0152 (4)
O10	0.28014 (12)	0.53683 (10)	0.18765 (8)	0.0188 (3)
C10	0.39464 (18)	0.52350 (14)	0.21845 (11)	0.0162 (4)
C11	0.3992 (2)	0.54112 (14)	0.29920 (12)	0.0202 (4)
H11	0.3191	0.5640	0.3386	0.024*
C12	0.5221 (2)	0.52507 (15)	0.32222 (12)	0.0226 (4)
H12	0.5257	0.5369	0.3777	0.027*
C13	0.6390 (2)	0.49191 (15)	0.26483 (12)	0.0206 (4)
H13	0.7227	0.4814	0.2809	0.025*
C14	0.63436 (19)	0.47383 (14)	0.18348 (11)	0.0170 (4)
H14	0.7144	0.4494	0.1449	0.020*
C15	0.15412 (19)	0.57164 (16)	0.24372 (12)	0.0230 (4)
H15A	0.1667	0.6391	0.2609	0.028*
H15B	0.1263	0.5208	0.2963	0.028*
C16	0.04627 (19)	0.58249 (17)	0.19526 (13)	0.0273 (5)
H16A	0.0760	0.6314	0.1425	0.033*
H16B	−0.0398	0.6083	0.2313	0.033*
H16C	0.0322	0.5148	0.1804	0.033*
N17	0.24770 (15)	0.40234 (12)	0.05035 (9)	0.0165 (3)
C17	0.14825 (18)	0.39635 (15)	0.01105 (11)	0.0182 (4)
H17	0.1189	0.4578	−0.0192	0.022*
C18	0.08732 (19)	0.30479 (15)	0.01287 (12)	0.0199 (4)
H18	0.0172	0.3034	−0.0154	0.024*
C19	0.12979 (19)	0.21500 (15)	0.05645 (12)	0.0212 (4)
H19	0.0903	0.1507	0.0579	0.025*
C20	0.23053 (19)	0.22036 (15)	0.09772 (12)	0.0213 (4)
H20	0.2605	0.1600	0.1289	0.026*
C21	0.28719 (19)	0.31478 (14)	0.09313 (12)	0.0191 (4)
H21	0.3569	0.3179	0.1214	0.023*
Zn2	0.02770 (2)	0.027914 (16)	0.398548 (13)	0.01505 (6)
O22	0.08633 (13)	−0.01031 (10)	0.28457 (8)	0.0201 (3)
C22	0.01160 (19)	−0.06338 (14)	0.25156 (12)	0.0182 (4)
O23	−0.15569 (13)	−0.07623 (10)	0.38393 (8)	0.0205 (3)
C23	−0.11694 (19)	−0.10079 (14)	0.30047 (11)	0.0181 (4)
C24	−0.1932 (2)	−0.15873 (15)	0.26632 (13)	0.0233 (4)
H24	−0.2779	−0.1858	0.3010	0.028*
C25	−0.1454 (2)	−0.17702 (16)	0.18114 (13)	0.0268 (5)
H25	−0.1980	−0.2158	0.1573	0.032*
C26	−0.0211 (2)	−0.13861 (16)	0.13124 (13)	0.0261 (5)
H26	0.0110	−0.1503	0.0729	0.031*
C27	0.05634 (19)	−0.08335 (15)	0.16609 (12)	0.0213 (4)
H27	0.1421	−0.0583	0.1312	0.026*
C28	−0.29826 (19)	−0.08577 (16)	0.43034 (12)	0.0231 (4)
H28A	−0.3096	−0.0731	0.4903	0.028*
H28B	−0.3252	−0.1577	0.4324	0.028*
C29	−0.3935 (2)	−0.01204 (16)	0.39127 (13)	0.0259 (4)
H29A	−0.3734	0.0595	0.3940	0.031*
H29B	−0.4886	−0.0259	0.4235	0.031*
H29C	−0.3803	−0.0219	0.3311	0.031*
O30	−0.08386 (12)	0.07602 (10)	0.50999 (8)	0.0170 (3)
C30	−0.18953 (18)	0.14376 (14)	0.51339 (12)	0.0162 (4)
O31	−0.11826 (13)	0.15916 (10)	0.36416 (8)	0.0205 (3)
C31	−0.21197 (18)	0.19223 (14)	0.43444 (11)	0.0165 (4)
C32	−0.3203 (2)	0.26176 (15)	0.43255 (12)	0.0213 (4)
H32	−0.3343	0.2935	0.3791	0.026*
C33	−0.40845 (19)	0.28496 (15)	0.50922 (12)	0.0221 (4)
H33	−0.4838	0.3321	0.5082	0.027*
C34	−0.38748 (19)	0.23998 (14)	0.58722 (12)	0.0196 (4)
H34	−0.4476	0.2570	0.6395	0.024*
C35	−0.27802 (19)	0.16965 (14)	0.58900 (12)	0.0184 (4)
H35	−0.2640	0.1391	0.6428	0.022*
C36	−0.1198 (2)	0.20729 (15)	0.27892 (11)	0.0233 (4)
H36A	−0.2156	0.2169	0.2750	0.028*
H36B	−0.0705	0.1616	0.2364	0.028*
C37	−0.0530 (2)	0.31050 (16)	0.25811 (13)	0.0300 (5)
H37A	−0.1002	0.3551	0.3012	0.045*
H37B	−0.0587	0.3432	0.2009	0.045*
H37C	0.0433	0.3005	0.2587	0.045*
N38	0.19186 (16)	0.13069 (12)	0.36651 (9)	0.0175 (3)
C38	0.1806 (2)	0.21831 (15)	0.40196 (12)	0.0232 (4)
H38	0.0995	0.2312	0.4452	0.028*
C39	0.2811 (2)	0.29005 (16)	0.37841 (13)	0.0265 (5)
H39	0.2690	0.3516	0.4044	0.032*
C40	0.4007 (2)	0.27155 (15)	0.31615 (13)	0.0244 (4)
H40	0.4722	0.3197	0.2993	0.029*
C41	0.41369 (19)	0.18139 (15)	0.27913 (12)	0.0223 (4)
H41	0.4942	0.1666	0.2362	0.027*
C42	0.30755 (19)	0.11351 (15)	0.30580 (12)	0.0197 (4)
H42	0.3166	0.0518	0.2801	0.024*
C43	−0.0538 (4)	0.5031 (3)	0.4870 (2)	0.0412 (14)	0.50
C44	0.0532 (5)	0.5609 (3)	0.4916 (3)	0.053 (2)	0.50
H44	0.0620	0.6307	0.4647	0.064*	0.50
C45	0.1474 (4)	0.5164 (4)	0.5354 (3)	0.103 (6)	0.50
H45	0.2206	0.5559	0.5386	0.124*	0.50
C46	0.1345 (4)	0.4142 (4)	0.5747 (3)	0.055 (3)	0.50
H46	0.1989	0.3838	0.6047	0.066*	0.50
C47	0.0275 (4)	0.3565 (3)	0.5702 (2)	0.0415 (12)	0.50
H47	0.0187	0.2866	0.5970	0.050*	0.50
C48	−0.0667 (3)	0.4009 (2)	0.5263 (2)	0.0338 (15)	0.50
H48	−0.1398	0.3614	0.5231	0.041*	0.50
C49	−0.1518 (12)	0.5454 (9)	0.4413 (7)	0.076 (3)	0.50
H49A	−0.1366	0.6194	0.4223	0.113*	0.50
H49B	−0.2446	0.5361	0.4793	0.113*	0.50
H49C	−0.1415	0.5096	0.3911	0.113*	0.50

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Zn1	0.01368 (11)	0.01654 (12)	0.01553 (11)	0.00093 (8)	−0.00473 (8)	−0.00154 (8)
O1	0.0161 (7)	0.0144 (6)	0.0202 (7)	−0.0006 (5)	−0.0067 (5)	−0.0012 (5)
C1	0.0136 (9)	0.0161 (9)	0.0156 (9)	0.0012 (7)	0.0004 (7)	−0.0040 (7)
O2	0.0273 (8)	0.0147 (7)	0.0298 (8)	−0.0011 (5)	−0.0175 (6)	−0.0016 (6)
C2	0.0200 (10)	0.0163 (9)	0.0193 (10)	0.0023 (7)	−0.0062 (8)	−0.0031 (7)
C3	0.0275 (11)	0.0196 (10)	0.0288 (11)	−0.0041 (8)	−0.0109 (9)	−0.0042 (8)
C4	0.0340 (12)	0.0145 (10)	0.0270 (11)	−0.0037 (8)	−0.0071 (9)	−0.0007 (8)
C5	0.0230 (10)	0.0212 (10)	0.0184 (10)	0.0019 (8)	−0.0050 (8)	0.0011 (8)
C6	0.0169 (9)	0.0228 (10)	0.0163 (9)	0.0009 (8)	−0.0038 (7)	−0.0033 (8)
C7	0.0205 (10)	0.0210 (10)	0.0237 (10)	−0.0031 (8)	−0.0125 (8)	−0.0019 (8)
C8	0.0313 (12)	0.0281 (12)	0.0252 (11)	−0.0075 (9)	−0.0081 (9)	−0.0023 (9)
O9	0.0157 (6)	0.0206 (7)	0.0120 (6)	0.0015 (5)	−0.0053 (5)	−0.0032 (5)
C9	0.0189 (9)	0.0119 (9)	0.0144 (9)	−0.0017 (7)	−0.0050 (7)	0.0008 (7)
O10	0.0130 (6)	0.0250 (7)	0.0173 (7)	0.0033 (5)	−0.0025 (5)	−0.0040 (5)
C10	0.0167 (9)	0.0139 (9)	0.0176 (9)	−0.0008 (7)	−0.0052 (7)	0.0004 (7)
C11	0.0238 (10)	0.0167 (10)	0.0182 (10)	0.0009 (8)	−0.0022 (8)	−0.0036 (7)
C12	0.0325 (11)	0.0203 (10)	0.0175 (10)	−0.0005 (8)	−0.0099 (8)	−0.0043 (8)
C13	0.0218 (10)	0.0205 (10)	0.0222 (10)	−0.0021 (8)	−0.0111 (8)	−0.0012 (8)
C14	0.0162 (9)	0.0161 (9)	0.0170 (9)	−0.0024 (7)	−0.0024 (7)	0.0003 (7)
C15	0.0182 (10)	0.0258 (11)	0.0208 (10)	0.0034 (8)	0.0011 (8)	−0.0039 (8)
C16	0.0165 (10)	0.0345 (12)	0.0254 (11)	0.0060 (9)	−0.0012 (8)	0.0020 (9)
N17	0.0140 (8)	0.0196 (8)	0.0155 (8)	−0.0001 (6)	−0.0034 (6)	−0.0026 (6)
C17	0.0150 (9)	0.0225 (10)	0.0154 (9)	0.0019 (7)	−0.0028 (7)	−0.0007 (7)
C18	0.0163 (9)	0.0265 (11)	0.0183 (10)	−0.0032 (8)	−0.0052 (8)	−0.0045 (8)
C19	0.0226 (10)	0.0202 (10)	0.0209 (10)	−0.0031 (8)	−0.0038 (8)	−0.0056 (8)
C20	0.0227 (10)	0.0177 (10)	0.0225 (10)	0.0007 (8)	−0.0061 (8)	0.0004 (8)
C21	0.0171 (9)	0.0224 (10)	0.0176 (9)	0.0015 (8)	−0.0052 (7)	−0.0020 (8)
Zn2	0.01569 (11)	0.01728 (12)	0.01180 (11)	−0.00033 (8)	−0.00303 (8)	−0.00203 (8)
O22	0.0182 (7)	0.0262 (7)	0.0174 (7)	−0.0014 (5)	−0.0042 (5)	−0.0086 (6)
C22	0.0197 (10)	0.0168 (10)	0.0206 (10)	0.0044 (7)	−0.0089 (8)	−0.0056 (7)
O23	0.0174 (7)	0.0294 (8)	0.0145 (7)	−0.0010 (6)	−0.0025 (5)	−0.0050 (6)
C23	0.0218 (10)	0.0180 (10)	0.0155 (9)	0.0031 (8)	−0.0068 (8)	−0.0040 (7)
C24	0.0205 (10)	0.0214 (10)	0.0293 (11)	−0.0008 (8)	−0.0068 (8)	−0.0070 (8)
C25	0.0299 (12)	0.0241 (11)	0.0335 (12)	0.0017 (9)	−0.0151 (9)	−0.0152 (9)
C26	0.0289 (11)	0.0294 (11)	0.0238 (11)	0.0068 (9)	−0.0095 (9)	−0.0146 (9)
C27	0.0191 (10)	0.0243 (11)	0.0205 (10)	0.0035 (8)	−0.0035 (8)	−0.0080 (8)
C28	0.0183 (10)	0.0314 (11)	0.0167 (10)	−0.0035 (8)	0.0001 (8)	−0.0019 (8)
C29	0.0202 (10)	0.0308 (12)	0.0286 (11)	0.0019 (9)	−0.0074 (9)	−0.0099 (9)
O30	0.0169 (7)	0.0198 (7)	0.0133 (6)	0.0041 (5)	−0.0034 (5)	−0.0027 (5)
C30	0.0158 (9)	0.0139 (9)	0.0194 (9)	−0.0012 (7)	−0.0052 (7)	−0.0022 (7)
O31	0.0257 (7)	0.0232 (7)	0.0106 (6)	0.0068 (6)	−0.0038 (5)	−0.0018 (5)
C31	0.0181 (9)	0.0164 (9)	0.0153 (9)	−0.0010 (7)	−0.0042 (7)	−0.0041 (7)
C32	0.0254 (11)	0.0199 (10)	0.0196 (10)	0.0006 (8)	−0.0089 (8)	−0.0012 (8)
C33	0.0192 (10)	0.0182 (10)	0.0285 (11)	0.0036 (8)	−0.0061 (8)	−0.0040 (8)
C34	0.0189 (10)	0.0183 (10)	0.0202 (10)	−0.0007 (7)	−0.0016 (8)	−0.0052 (8)
C35	0.0210 (10)	0.0188 (10)	0.0144 (9)	−0.0037 (8)	−0.0028 (7)	−0.0007 (7)
C36	0.0318 (12)	0.0262 (11)	0.0114 (9)	0.0078 (9)	−0.0071 (8)	−0.0023 (8)
C37	0.0369 (13)	0.0259 (11)	0.0213 (11)	0.0058 (9)	−0.0018 (9)	0.0009 (9)
N38	0.0193 (8)	0.0187 (8)	0.0157 (8)	−0.0020 (6)	−0.0064 (6)	−0.0020 (6)
C38	0.0260 (11)	0.0242 (11)	0.0190 (10)	−0.0015 (8)	−0.0038 (8)	−0.0055 (8)
C39	0.0340 (12)	0.0221 (11)	0.0248 (11)	−0.0050 (9)	−0.0076 (9)	−0.0060 (8)
C40	0.0255 (11)	0.0230 (11)	0.0262 (11)	−0.0084 (8)	−0.0122 (9)	0.0049 (8)
C41	0.0175 (10)	0.0250 (11)	0.0227 (10)	−0.0011 (8)	−0.0049 (8)	0.0012 (8)
C42	0.0201 (10)	0.0206 (10)	0.0183 (10)	0.0021 (8)	−0.0061 (8)	−0.0016 (8)
C43	0.055 (4)	0.042 (3)	0.021 (3)	−0.012 (3)	0.008 (2)	−0.015 (2)
C44	0.067 (5)	0.040 (5)	0.039 (4)	−0.036 (4)	0.026 (3)	−0.023 (4)
C45	0.070 (6)	0.150 (11)	0.082 (8)	−0.073 (8)	0.052 (6)	−0.094 (8)
C46	0.029 (3)	0.099 (7)	0.044 (5)	0.010 (4)	−0.006 (3)	−0.040 (5)
C47	0.039 (3)	0.053 (3)	0.030 (3)	0.009 (2)	0.001 (2)	−0.022 (2)
C48	0.038 (3)	0.028 (4)	0.029 (3)	−0.019 (2)	0.012 (2)	−0.015 (2)
C49	0.094 (8)	0.099 (9)	0.034 (4)	0.008 (5)	−0.006 (4)	−0.039 (5)

Geometric parameters (Å, º)

Zn1—O1	1.9018 (14)	C22—C27	1.401 (3)
Zn1—O2	2.5610 (15)	C22—C23	1.408 (3)
Zn1—O9	1.9654 (14)	O23—C23	1.389 (2)
Zn1—O9^i	2.0892 (15)	O23—C28	1.443 (2)
Zn1—O10	2.3786 (15)	C23—C24	1.388 (3)
Zn1—N17	2.0810 (17)	C24—C25	1.391 (3)
Zn1—Zn1^i	3.1147 (13)	C24—H24	0.9500
O1—C1	1.328 (2)	C25—C26	1.383 (3)
C1—C6	1.399 (3)	C25—H25	0.9500
C1—C2	1.412 (2)	C26—C27	1.382 (3)
O2—C2	1.383 (2)	C26—H26	0.9500
O2—C7	1.445 (2)	C27—H27	0.9500
C2—C3	1.379 (3)	C28—C29	1.513 (3)
C3—C4	1.392 (3)	C28—H28A	0.9900
C3—H3	0.9500	C28—H28B	0.9900
C4—C5	1.381 (3)	C29—H29A	0.9800
C4—H4	0.9500	C29—H29B	0.9800
C5—C6	1.384 (3)	C29—H29C	0.9800
C5—H5	0.9500	O30—C30	1.336 (2)
C6—H6	0.9500	O30—Zn2^ii	2.0337 (14)
C7—C8	1.507 (3)	C30—C35	1.385 (2)
C7—H7A	0.9900	C30—C31	1.415 (2)
C7—H7B	0.9900	O31—C31	1.379 (2)
C8—H8A	0.9800	O31—C36	1.440 (2)
C8—H8B	0.9800	C31—C32	1.380 (3)
C8—H8C	0.9800	C32—C33	1.386 (3)
O9—C9	1.344 (2)	C32—H32	0.9500
O9—Zn1^i	2.0892 (14)	C33—C34	1.383 (3)
C9—C14	1.384 (2)	C33—H33	0.9500
C9—C10	1.417 (2)	C34—C35	1.394 (3)
O10—C10	1.377 (2)	C34—H34	0.9500
O10—C15	1.444 (2)	C35—H35	0.9500
C10—C11	1.383 (3)	C36—C37	1.503 (3)
C11—C12	1.390 (3)	C36—H36A	0.9900
C11—H11	0.9500	C36—H36B	0.9900
C12—C13	1.384 (3)	C37—H37A	0.9800
C12—H12	0.9500	C37—H37B	0.9800
C13—C14	1.395 (3)	C37—H37C	0.9800
C13—H13	0.9500	N38—C38	1.342 (2)
C14—H14	0.9500	N38—C42	1.344 (2)
C15—C16	1.502 (3)	C38—C39	1.372 (3)
C15—H15A	0.9900	C38—H38	0.9500
C15—H15B	0.9900	C39—C40	1.387 (3)
C16—H16A	0.9800	C39—H39	0.9500
C16—H16B	0.9800	C40—C41	1.384 (3)
C16—H16C	0.9800	C40—H40	0.9500
N17—C21	1.343 (2)	C41—C42	1.378 (3)
N17—C17	1.347 (2)	C41—H41	0.9500
C17—C18	1.378 (3)	C42—H42	0.9500
C17—H17	0.9500	C43—C44	1.3900
C18—C19	1.382 (3)	C43—C48	1.3900
C18—H18	0.9500	C43—C49	1.432 (10)
C19—C20	1.379 (3)	C44—C45	1.3900
C19—H19	0.9500	C44—H44	0.9500
C20—C21	1.381 (3)	C45—C46	1.3900
C20—H20	0.9500	C45—H45	0.9500
C21—H21	0.9500	C46—C47	1.3900
Zn2—O22	1.9205 (14)	C46—H46	0.9500
Zn2—O23	2.4637 (16)	C47—C48	1.3900
Zn2—O30	2.0243 (14)	C47—H47	0.9500
Zn2—O30^ii	2.0337 (14)	C48—H48	0.9500
Zn2—O31	2.2921 (16)	C49—H49A	0.9800
Zn2—N38	2.1175 (18)	C49—H49B	0.9800
Zn2—Zn2^ii	3.1787 (11)	C49—H49C	0.9800
O22—C22	1.324 (2)
O1—Zn1—O2	72.31 (5)	O30^ii—Zn2—O31	148.80 (5)
O1—Zn1—O9	157.46 (5)	O30—Zn2—N38	99.72 (6)
O1—Zn1—O9^i	99.48 (6)	O30^ii—Zn2—N38	100.10 (6)
O1—Zn1—O10	104.24 (5)	O31—Zn2—O23	80.73 (5)
O1—Zn1—N17	105.07 (6)	N38—Zn2—O23	160.77 (5)
O9—Zn1—O2	85.39 (5)	N38—Zn2—O31	91.23 (6)
O9^i—Zn1—O2	97.22 (6)	O22—Zn2—Zn2^ii	151.17 (4)
O9—Zn1—O9^i	79.66 (6)	O30—Zn2—Zn2^ii	38.54 (4)
O9—Zn1—O10	73.14 (5)	O30^ii—Zn2—Zn2^ii	38.33 (4)
O9^i—Zn1—O10	152.57 (5)	N38—Zn2—Zn2^ii	102.69 (5)
O9—Zn1—N17	97.33 (6)	O31—Zn2—Zn2^ii	110.89 (4)
O9^i—Zn1—N17	97.74 (6)	O23—Zn2—Zn2^ii	96.51 (4)
O10—Zn1—O2	77.39 (5)	C22—O22—Zn2	123.98 (12)
N17—Zn1—O2	165.04 (5)	O22—C22—C27	121.32 (17)
N17—Zn1—O10	89.28 (6)	O22—C22—C23	121.44 (16)
O1—Zn1—Zn1^i	133.89 (5)	C27—C22—C23	117.23 (17)
O9—Zn1—Zn1^i	41.29 (4)	C23—O23—C28	117.41 (14)
N17—Zn1—Zn1^i	99.83 (5)	C23—O23—Zn2	106.74 (11)
O9^i—Zn1—Zn1^i	38.37 (4)	C28—O23—Zn2	132.44 (11)
O10—Zn1—Zn1^i	114.35 (4)	C24—C23—O23	124.80 (17)
O2—Zn1—Zn1^i	91.92 (5)	C24—C23—C22	121.22 (17)
C1—O1—Zn1	121.17 (11)	O23—C23—C22	113.97 (16)
O1—C1—C6	120.91 (16)	C23—C24—C25	119.87 (19)
O1—C1—C2	122.39 (16)	C23—C24—H24	120.1
C6—C1—C2	116.68 (17)	C25—C24—H24	120.1
C2—O2—C7	118.17 (14)	C26—C25—C24	119.83 (18)
C2—O2—Zn1	102.98 (10)	C26—C25—H25	120.1
C7—O2—Zn1	138.82 (11)	C24—C25—H25	120.1
C3—C2—O2	125.01 (17)	C27—C26—C25	120.18 (18)
C3—C2—C1	121.19 (17)	C27—C26—H26	119.9
O2—C2—C1	113.79 (16)	C25—C26—H26	119.9
C2—C3—C4	120.50 (18)	C26—C27—C22	121.62 (18)
C2—C3—H3	119.8	C26—C27—H27	119.2
C4—C3—H3	119.8	C22—C27—H27	119.2
C5—C4—C3	119.56 (18)	O23—C28—C29	113.79 (16)
C5—C4—H4	120.2	O23—C28—H28A	108.8
C3—C4—H4	120.2	C29—C28—H28A	108.8
C4—C5—C6	119.79 (18)	O23—C28—H28B	108.8
C4—C5—H5	120.1	C29—C28—H28B	108.8
C6—C5—H5	120.1	H28A—C28—H28B	107.7
C5—C6—C1	122.20 (17)	C28—C29—H29A	109.5
C5—C6—H6	118.9	C28—C29—H29B	109.5
C1—C6—H6	118.9	H29A—C29—H29B	109.5
O2—C7—C8	112.12 (15)	C28—C29—H29C	109.5
O2—C7—H7A	109.2	H29A—C29—H29C	109.5
C8—C7—H7A	109.2	H29B—C29—H29C	109.5
O2—C7—H7B	109.2	C30—O30—Zn2	122.47 (11)
C8—C7—H7B	109.2	C30—O30—Zn2^ii	132.39 (11)
H7A—C7—H7B	107.9	Zn2—O30—Zn2^ii	103.13 (6)
C7—C8—H8A	109.5	O30—C30—C35	124.28 (16)
C7—C8—H8B	109.5	O30—C30—C31	117.66 (16)
H8A—C8—H8B	109.5	C35—C30—C31	118.05 (16)
C7—C8—H8C	109.5	C31—O31—C36	119.40 (14)
H8A—C8—H8C	109.5	C31—O31—Zn2	114.08 (10)
H8B—C8—H8C	109.5	C36—O31—Zn2	126.52 (11)
C9—O9—Zn1	122.02 (11)	O31—C31—C32	126.36 (16)
C9—O9—Zn1^i	133.05 (11)	O31—C31—C30	112.46 (15)
Zn1—O9—Zn1^i	100.34 (6)	C32—C31—C30	121.16 (17)
O9—C9—C14	123.33 (16)	C31—C32—C33	119.52 (17)
O9—C9—C10	118.09 (16)	C31—C32—H32	120.2
C14—C9—C10	118.59 (16)	C33—C32—H32	120.2
C10—O10—C15	117.88 (14)	C34—C33—C32	120.47 (18)
C10—O10—Zn1	108.77 (10)	C34—C33—H33	119.8
C15—O10—Zn1	131.11 (11)	C32—C33—H33	119.8
O10—C10—C11	125.24 (17)	C33—C34—C35	119.91 (17)
O10—C10—C9	113.92 (15)	C33—C34—H34	120.0
C11—C10—C9	120.82 (17)	C35—C34—H34	120.0
C10—C11—C12	119.48 (18)	C30—C35—C34	120.87 (17)
C10—C11—H11	120.3	C30—C35—H35	119.6
C12—C11—H11	120.3	C34—C35—H35	119.6
C13—C12—C11	120.37 (17)	O31—C36—C37	110.81 (16)
C13—C12—H12	119.8	O31—C36—H36A	109.5
C11—C12—H12	119.8	C37—C36—H36A	109.5
C12—C13—C14	120.19 (18)	O31—C36—H36B	109.5
C12—C13—H13	119.9	C37—C36—H36B	109.5
C14—C13—H13	119.9	H36A—C36—H36B	108.1
C9—C14—C13	120.51 (17)	C36—C37—H37A	109.5
C9—C14—H14	119.7	C36—C37—H37B	109.5
C13—C14—H14	119.7	H37A—C37—H37B	109.5
O10—C15—C16	107.82 (15)	C36—C37—H37C	109.5
O10—C15—H15A	110.1	H37A—C37—H37C	109.5
C16—C15—H15A	110.1	H37B—C37—H37C	109.5
O10—C15—H15B	110.1	C38—N38—C42	117.77 (17)
C16—C15—H15B	110.1	C38—N38—Zn2	121.22 (13)
H15A—C15—H15B	108.5	C42—N38—Zn2	120.87 (12)
C15—C16—H16A	109.5	N38—C38—C39	122.79 (18)
C15—C16—H16B	109.5	N38—C38—H38	118.6
H16A—C16—H16B	109.5	C39—C38—H38	118.6
C15—C16—H16C	109.5	C38—C39—C40	119.18 (19)
H16A—C16—H16C	109.5	C38—C39—H39	120.4
H16B—C16—H16C	109.5	C40—C39—H39	120.4
C21—N17—C17	117.76 (16)	C41—C40—C39	118.59 (18)
C21—N17—Zn1	120.83 (12)	C41—C40—H40	120.7
C17—N17—Zn1	121.16 (13)	C39—C40—H40	120.7
N17—C17—C18	122.69 (17)	C42—C41—C40	118.74 (18)
N17—C17—H17	118.7	C42—C41—H41	120.6
C18—C17—H17	118.7	C40—C41—H41	120.6
C17—C18—C19	119.00 (17)	N38—C42—C41	122.92 (18)
C17—C18—H18	120.5	N38—C42—H42	118.5
C19—C18—H18	120.5	C41—C42—H42	118.5
C20—C19—C18	118.84 (18)	C44—C43—C48	120.0
C20—C19—H19	120.6	C44—C43—C49	121.8 (5)
C18—C19—H19	120.6	C48—C43—C49	118.2 (5)
C19—C20—C21	119.04 (18)	C45—C44—C43	120.0
C19—C20—H20	120.5	C45—C44—H44	120.0
C21—C20—H20	120.5	C43—C44—H44	120.0
N17—C21—C20	122.67 (17)	C44—C45—C46	120.0
N17—C21—H21	118.7	C44—C45—H45	120.0
C20—C21—H21	118.7	C46—C45—H45	120.0
O22—Zn2—O23	73.77 (6)	C45—C46—C47	120.0
O22—Zn2—O30	164.11 (5)	C45—C46—H46	120.0
O22—Zn2—O30^ii	114.32 (6)	C47—C46—H46	120.0
O22—Zn2—O31	94.56 (6)	C46—C47—C48	120.0
O22—Zn2—N38	89.63 (6)	C46—C47—H47	120.0
O30—Zn2—O23	94.53 (5)	C48—C47—H47	120.0
O30^ii—Zn2—O23	95.66 (6)	C47—C48—C43	120.0
O30—Zn2—O30^ii	76.87 (6)	C47—C48—H48	120.0
O30—Zn2—O31	72.58 (5)	C43—C48—H48	120.0
O9—Zn1—O1—C1	15.8 (2)	O23—Zn2—O22—C22	2.91 (13)
N17—Zn1—O1—C1	−170.84 (12)	Zn2^ii—Zn2—O22—C22	76.41 (17)
O9^i—Zn1—O1—C1	−70.11 (13)	Zn2—O22—C22—C27	175.93 (13)
O10—Zn1—O1—C1	96.01 (13)	Zn2—O22—C22—C23	−3.1 (2)
O2—Zn1—O1—C1	24.51 (12)	O22—Zn2—O23—C23	−2.37 (10)
Zn1^i—Zn1—O1—C1	−50.54 (14)	O30—Zn2—O23—C23	166.68 (11)
Zn1—O1—C1—C6	153.46 (13)	O30^ii—Zn2—O23—C23	−116.09 (11)
Zn1—O1—C1—C2	−28.0 (2)	N38—Zn2—O23—C23	28.9 (2)
O1—Zn1—O2—C2	−19.77 (10)	O31—Zn2—O23—C23	95.18 (11)
O9—Zn1—O2—C2	156.87 (11)	Zn2^ii—Zn2—O23—C23	−154.64 (10)
N17—Zn1—O2—C2	−102.0 (2)	O22—Zn2—O23—C28	−160.24 (16)
O9^i—Zn1—O2—C2	77.92 (11)	O30—Zn2—O23—C28	8.82 (15)
O10—Zn1—O2—C2	−129.40 (11)	O30^ii—Zn2—O23—C28	86.04 (15)
Zn1^i—Zn1—O2—C2	116.07 (11)	N38—Zn2—O23—C28	−128.99 (18)
O1—Zn1—O2—C7	162.35 (18)	O31—Zn2—O23—C28	−62.69 (15)
O9—Zn1—O2—C7	−21.01 (17)	Zn2^ii—Zn2—O23—C28	47.50 (15)
N17—Zn1—O2—C7	80.2 (3)	C28—O23—C23—C24	−18.0 (3)
O9^i—Zn1—O2—C7	−99.95 (17)	Zn2—O23—C23—C24	−179.76 (16)
O10—Zn1—O2—C7	52.72 (17)	C28—O23—C23—C22	163.41 (16)
Zn1^i—Zn1—O2—C7	−61.81 (17)	Zn2—O23—C23—C22	1.66 (17)
C7—O2—C2—C3	12.3 (3)	O22—C22—C23—C24	−178.26 (17)
Zn1—O2—C2—C3	−166.09 (17)	C27—C22—C23—C24	2.6 (3)
C7—O2—C2—C1	−168.86 (15)	O22—C22—C23—O23	0.4 (2)
Zn1—O2—C2—C1	12.73 (17)	C27—C22—C23—O23	−178.73 (15)
O1—C1—C2—C3	−176.64 (17)	O23—C23—C24—C25	178.82 (17)
C6—C1—C2—C3	1.9 (3)	C22—C23—C24—C25	−2.7 (3)
O1—C1—C2—O2	4.5 (2)	C23—C24—C25—C26	0.9 (3)
C6—C1—C2—O2	−176.96 (15)	C24—C25—C26—C27	0.8 (3)
O2—C2—C3—C4	179.22 (18)	C25—C26—C27—C22	−0.9 (3)
C1—C2—C3—C4	0.5 (3)	O22—C22—C27—C26	−179.96 (18)
C2—C3—C4—C5	−1.7 (3)	C23—C22—C27—C26	−0.9 (3)
C3—C4—C5—C6	0.3 (3)	C23—O23—C28—C29	−64.3 (2)
C4—C5—C6—C1	2.2 (3)	Zn2—O23—C28—C29	91.69 (18)
O1—C1—C6—C5	175.32 (16)	O22—Zn2—O30—C30	−29.2 (3)
C2—C1—C6—C5	−3.3 (3)	O30^ii—Zn2—O30—C30	−165.69 (16)
C2—O2—C7—C8	74.2 (2)	N38—Zn2—O30—C30	96.11 (14)
Zn1—O2—C7—C8	−108.16 (18)	O31—Zn2—O30—C30	7.88 (12)
O1—Zn1—O9—C9	69.0 (2)	O23—Zn2—O30—C30	−70.92 (13)
N17—Zn1—O9—C9	−104.59 (13)	Zn2^ii—Zn2—O30—C30	−165.69 (16)
O9^i—Zn1—O9—C9	158.83 (15)	O22—Zn2—O30—Zn2^ii	136.51 (18)
O10—Zn1—O9—C9	−17.58 (12)	O30^ii—Zn2—O30—Zn2^ii	0.0
O2—Zn1—O9—C9	60.62 (13)	N38—Zn2—O30—Zn2^ii	−98.20 (7)
Zn1^i—Zn1—O9—C9	158.83 (15)	O31—Zn2—O30—Zn2^ii	173.57 (7)
O1—Zn1—O9—Zn1^i	−89.84 (14)	O23—Zn2—O30—Zn2^ii	94.76 (6)
N17—Zn1—O9—Zn1^i	96.58 (6)	Zn2—O30—C30—C35	172.25 (13)
O9^i—Zn1—O9—Zn1^i	0.0	Zn2^ii—O30—C30—C35	11.3 (3)
O10—Zn1—O9—Zn1^i	−176.42 (6)	Zn2—O30—C30—C31	−7.9 (2)
O2—Zn1—O9—Zn1^i	−98.22 (6)	Zn2^ii—O30—C30—C31	−168.88 (12)
Zn1—O9—C9—C14	−163.19 (13)	O22—Zn2—O31—C31	163.58 (11)
Zn1^i—O9—C9—C14	−12.3 (3)	O30—Zn2—O31—C31	−6.89 (11)
Zn1—O9—C9—C10	16.3 (2)	O30^ii—Zn2—O31—C31	5.27 (17)
Zn1^i—O9—C9—C10	167.21 (12)	N38—Zn2—O31—C31	−106.69 (12)
O1—Zn1—O10—C10	−140.12 (11)	O23—Zn2—O31—C31	90.87 (12)
O9—Zn1—O10—C10	16.62 (11)	Zn2^ii—Zn2—O31—C31	−2.61 (12)
N17—Zn1—O10—C10	114.50 (12)	O22—Zn2—O31—C36	−16.28 (14)
O9^i—Zn1—O10—C10	8.95 (17)	O30—Zn2—O31—C36	173.25 (15)
O2—Zn1—O10—C10	−72.33 (11)	O30^ii—Zn2—O31—C36	−174.59 (13)
Zn1^i—Zn1—O10—C10	14.03 (11)	N38—Zn2—O31—C36	73.45 (15)
O1—Zn1—O10—C15	22.04 (15)	O23—Zn2—O31—C36	−88.99 (14)
O9—Zn1—O10—C15	178.79 (15)	Zn2^ii—Zn2—O31—C36	177.53 (13)
N17—Zn1—O10—C15	−83.33 (15)	C36—O31—C31—C32	7.2 (3)
O9^i—Zn1—O10—C15	171.12 (14)	Zn2—O31—C31—C32	−172.68 (16)
O2—Zn1—O10—C15	89.83 (15)	C36—O31—C31—C30	−174.85 (16)
Zn1^i—Zn1—O10—C15	176.19 (14)	Zn2—O31—C31—C30	5.28 (18)
C15—O10—C10—C11	−0.2 (3)	O30—C30—C31—O31	0.8 (2)
Zn1—O10—C10—C11	164.65 (15)	C35—C30—C31—O31	−179.32 (15)
C15—O10—C10—C9	−178.85 (15)	O30—C30—C31—C32	178.91 (17)
Zn1—O10—C10—C9	−13.98 (17)	C35—C30—C31—C32	−1.2 (3)
O9—C9—C10—O10	1.5 (2)	O31—C31—C32—C33	178.04 (17)
C14—C9—C10—O10	−178.95 (16)	C30—C31—C32—C33	0.2 (3)
O9—C9—C10—C11	−177.16 (16)	C31—C32—C33—C34	0.8 (3)
C14—C9—C10—C11	2.4 (3)	C32—C33—C34—C35	−0.9 (3)
O10—C10—C11—C12	−179.70 (17)	O30—C30—C35—C34	−178.97 (17)
C9—C10—C11—C12	−1.2 (3)	C31—C30—C35—C34	1.2 (3)
C10—C11—C12—C13	0.1 (3)	C33—C34—C35—C30	−0.2 (3)
C11—C12—C13—C14	−0.3 (3)	C31—O31—C36—C37	78.0 (2)
O9—C9—C14—C13	176.95 (17)	Zn2—O31—C36—C37	−102.11 (16)
C10—C9—C14—C13	−2.5 (3)	O22—Zn2—N38—C38	148.55 (14)
C12—C13—C14—C9	1.6 (3)	O30—Zn2—N38—C38	−18.53 (15)
C10—O10—C15—C16	178.72 (16)	O30^ii—Zn2—N38—C38	−96.79 (14)
Zn1—O10—C15—C16	17.9 (2)	O31—Zn2—N38—C38	54.00 (14)
O1—Zn1—N17—C21	−168.05 (13)	O23—Zn2—N38—C38	118.68 (18)
O9—Zn1—N17—C21	9.40 (14)	Zn2^ii—Zn2—N38—C38	−57.74 (14)
O9^i—Zn1—N17—C21	89.90 (14)	O22—Zn2—N38—C42	−27.09 (14)
O10—Zn1—N17—C21	−63.49 (14)	O30—Zn2—N38—C42	165.82 (13)
O2—Zn1—N17—C21	−90.2 (2)	O30^ii—Zn2—N38—C42	87.57 (14)
Zn1^i—Zn1—N17—C21	51.11 (14)	O31—Zn2—N38—C42	−121.64 (14)
O1—Zn1—N17—C17	17.83 (15)	O23—Zn2—N38—C42	−57.0 (2)
O9—Zn1—N17—C17	−164.72 (13)	Zn2^ii—Zn2—N38—C42	126.62 (13)
O9^i—Zn1—N17—C17	−84.23 (14)	C42—N38—C38—C39	0.4 (3)
O10—Zn1—N17—C17	122.39 (14)	Zn2—N38—C38—C39	−175.42 (15)
O2—Zn1—N17—C17	95.7 (2)	N38—C38—C39—C40	−0.8 (3)
Zn1^i—Zn1—N17—C17	−123.01 (13)	C38—C39—C40—C41	0.7 (3)
C21—N17—C17—C18	−0.4 (3)	C39—C40—C41—C42	−0.2 (3)
Zn1—N17—C17—C18	173.92 (13)	C38—N38—C42—C41	0.2 (3)
N17—C17—C18—C19	−0.2 (3)	Zn2—N38—C42—C41	175.97 (14)
C17—C18—C19—C20	0.9 (3)	C40—C41—C42—N38	−0.2 (3)
C18—C19—C20—C21	−1.0 (3)	C48—C43—C44—C45	0.0
C17—N17—C21—C20	0.3 (3)	C49—C43—C44—C45	−179.0 (7)
Zn1—N17—C21—C20	−174.02 (14)	C43—C44—C45—C46	0.0
C19—C20—C21—N17	0.4 (3)	C44—C45—C46—C47	0.0
O30—Zn2—O22—C22	−40.8 (3)	C45—C46—C47—C48	0.0
O30^ii—Zn2—O22—C22	91.83 (14)	C46—C47—C48—C43	0.0
N38—Zn2—O22—C22	−167.25 (14)	C44—C43—C48—C47	0.0
O31—Zn2—O22—C22	−76.05 (14)	C49—C43—C48—C47	179.0 (7)

Symmetry codes: (i) −x+1, −y+1, −z; (ii) −x, −y, −z+1.