Combining valproate and bipyridyl ligands to construct a 0D core-shell Zn₅(μ₃-OH)₂ cluster and a 2D layered coordination network with a [Zn₃(μ₃-OH)]₂ SBU

Starting from the proposed zinc carboxyl­ate cluster tetra­kis­(μ-2-propyl­pentan­oato)dizinc(II), Zn₂(μ₂-valp)₄ (I), of valproic acid, a branched short-chain fatty acid, and bi­pyridine ligands, two new mixed-ligand coordination com­pounds, namely, bis­(2,2′-bi­pyridine)di-μ₃-hydroxido-hexa­kis­(μ-2-propyl­penta­noato)bis­(2-propyl­penta­noato)penta­zinc(II), [Zn₅(C₈H₁₅O₂)₈(OH)₂(C₁₀H₈N₂)₂] (II), and poly[[bis­(μ-4,4′-bi­pyridine)di-μ₃-hydroxido-octa­kis­(μ-2-propyl­penta­no­ato)bis­(2-propyl­penta­noato)hexa­zinc(II)] di­methyl­formamide disolvate], {[Zn₆(C₈H₁₅O₂)₁₀(OH)₂(C₁₀H₈N₂)₂]·2C₃H₇NO}_n (III), were synthesized. Compound II is a core-shell-type zero-dimensional discrete Zn₅(μ₃-OH)₂ metal–organic cluster with Zn ions in double-triangle arrangements that share one Zn ion coincident with an inversion centre. The cluster contains three crystallographically non-equivalent Zn ions exhibiting three different coordination geometries (tetra­hedral, square pyramidal and octa­hedral). The cluster cores are well separated and embedded in a protective shell of the aliphatic branched short chains of valproate. As a result, there is no specific inter­action between the discrete clusters. Conversely, com­pound III, a 2D layered coordination network with a secondary building unit (SBU), is formed by Zn₆(μ₃-OH)₂ clusters exhibiting a chair-like hexa­gonal arrangement. This SBU is formed from two Zn₃(μ₃-OH) trimers related by inversion symmetry and connected by two syn–anti bridging carboxyl­ate groups. Each SBU is connected by four 4,4′-bi­pyridine ligands producing a 6³-hcb net topology. 2D coordination layers are sandwiched within layers of di­methyl­formamide mol­ecules that do not inter­act strongly with the network due to the hydro­phobic protection provided by the valproate ligands.

Computing details

For both structures, data collection: APEX (Bruker, 2009); cell refinement: SAINT (Bruker, 2009); data reduction: SAINT (Bruker, 2009). Program(s) used to solve structure: SHELXT2014 (Sheldrick, 2015a) for Hijazi22; SHELXT2018 (Sheldrick, 2015a) for Hijazi21L. For both structures, program(s) used to refine structure: SHELXL2018 (Sheldrick, 2015b); molecular graphics: SHELXTL (Bruker, 2009); software used to prepare material for publication: SHELXTL (Bruker, 2009).

Bis(2,2'-bipyridine)di-µ₃-hydroxido-hexakis(µ-2-propylpentanoato)bis(2-propylpentanoato)pentazinc(II) (Hijazi22)

Crystal data

[Zn5(C8H15O2)8(OH)2(C10H8N2)2]	F(000) = 1928
Mr = 1818.83	Dx = 1.266 Mg m^−3
Monoclinic, P21/n	Mo Kα radiation, λ = 0.71073 Å
a = 14.5681 (6) Å	Cell parameters from 7643 reflections
b = 19.4770 (8) Å	θ = 2.2–20.1°
c = 17.8029 (7) Å	µ = 1.30 mm^−1
β = 109.210 (1)°	T = 293 K
V = 4770.2 (3) Å^3	Plate, colourless
Z = 2	0.24 × 0.23 × 0.12 mm

Data collection

Bruker SMART APEX CCD area detector diffractometer	7335 independent reflections
Radiation source: fine-focus sealed tube	5510 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.043
phi and ω scans	θmax = 23.8°, θmin = 1.9°
Absorption correction: multi-scan (SADABS; Bruker, 2009)	h = −16→16
Tmin = 0.746, Tmax = 0.860	k = −22→22
40836 measured reflections	l = −20→20

Refinement

Refinement on F^2	365 restraints
Least-squares matrix: full	Hydrogen site location: mixed
R[F^2 > 2σ(F^2)] = 0.050	H atoms treated by a mixture of independent and constrained refinement
wR(F^2) = 0.137	w = 1/[σ^2(Fo^2) + (0.075P)^2 + 1.3235P] where P = (Fo^2 + 2Fc^2)/3
S = 1.08	(Δ/σ)max = 0.001
7335 reflections	Δρmax = 0.50 e Å^−3
627 parameters	Δρmin = −0.33 e Å^−3

Special details

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

Refinement. All non-hydrogens were refined anisotropically. Most of the C3 alkyl arms show significant disorder. Where possible this was refined by splitting the corresponding atom site into two positions (A and B), and refining with distance (SADI) and displacement parameters (SIMU/DELU) restraints. Hydrogens were placed geometrically on their carrier atom and refined with a riding model, except that on the bridging hydroxyl O1 that was refined with its thermal parameter 1.5 times that of O1 and a distance restraint.

Suitable single crystals (II and III) were used for X-ray data collection on a Burker SMART APEX CCD X-ray diffractometer (graphite–monochromated Mo K? radiation λ = 0.71073 Å) using the SMART software package ?(SMART-NT V5.6)?. Crystals were attached to a glass fibre using epoxy glue and then were mounted on the three-circle goniometer with fixed χ (+54.76°). The diffraction was detected on a phosphor screen (with 6.0 cm distance from the crystal operating at -43 °C). For data collection, a detector array of 512 X 512 pixels (120 µm pixel sizes) was employed. A YLID reference crystal was used for the calibration of detector centroid and crystal-to-detector distance. The intensity data were collected with 2θ of -28° and at 0.3° intervals of ? for 20 sec. The data were reduced and integrated by the SAINT program package ?(SAINT-NT V5.0)?. The structures were solved using SHELXT 2014/5 or SHELXT 2018/2 ?(Sheldrick, 2015b)? and were refined using SHELXL 2018/3 ?(Sheldrick, 2015a)?.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
Zn1	0.40939 (3)	0.55597 (2)	0.31641 (3)	0.06280 (18)
Zn2	0.500000	0.500000	0.500000	0.0595 (2)
Zn3	0.34124 (3)	0.40735 (2)	0.37046 (3)	0.06369 (18)
O1	0.44997 (17)	0.47471 (12)	0.38255 (14)	0.0506 (6)
H1	0.503 (2)	0.468 (2)	0.372 (3)	0.076*
O2	0.4595 (2)	0.55540 (16)	0.22798 (19)	0.0828 (9)
O3	0.5695 (2)	0.47680 (18)	0.2869 (2)	0.0894 (10)
O4	0.2681 (2)	0.55769 (14)	0.26551 (18)	0.0706 (8)
O5	0.2573 (2)	0.44392 (15)	0.25773 (18)	0.0758 (8)
O6	0.54756 (19)	0.60809 (12)	0.48929 (16)	0.0621 (7)
O7	0.4481 (2)	0.64209 (13)	0.37198 (18)	0.0801 (9)
O8	0.36979 (19)	0.53989 (14)	0.49599 (17)	0.0674 (7)
O9	0.26380 (19)	0.46238 (14)	0.42471 (19)	0.0707 (8)
N1	0.4026 (3)	0.32316 (16)	0.3221 (2)	0.0673 (9)
N2	0.2423 (2)	0.32394 (16)	0.3611 (2)	0.0642 (9)
C1	0.5280 (4)	0.5145 (3)	0.2302 (3)	0.0785 (13)
C2	0.5620 (5)	0.5128 (3)	0.1574 (4)	0.1110 (19)
H2A	0.517409	0.541208	0.115794	0.133*	0.835 (9)
H2B	0.496788	0.524262	0.121582	0.133*	0.165 (9)
C3A	0.6603 (7)	0.5411 (5)	0.1754 (6)	0.149 (3)	0.835 (9)
H3AA	0.682552	0.532548	0.130562	0.179*	0.835 (9)
H3AB	0.703737	0.516976	0.220990	0.179*	0.835 (9)
C4A	0.6672 (7)	0.6152 (6)	0.1925 (7)	0.164 (3)	0.835 (9)
H4AA	0.657582	0.624687	0.242934	0.197*	0.835 (9)
H4AB	0.619362	0.640543	0.150804	0.197*	0.835 (9)
C5A	0.7744 (8)	0.6343 (7)	0.1960 (8)	0.204 (5)	0.835 (9)
H5AA	0.785416	0.682450	0.207012	0.306*	0.835 (9)
H5AB	0.820290	0.608217	0.237192	0.306*	0.835 (9)
H5AC	0.782355	0.623955	0.145748	0.306*	0.835 (9)
C3B	0.604 (3)	0.5800 (15)	0.149 (4)	0.157 (5)	0.165 (9)
H3BA	0.605885	0.605336	0.196602	0.188*	0.165 (9)
H3BB	0.555593	0.602328	0.105382	0.188*	0.165 (9)
C4B	0.701 (3)	0.597 (2)	0.137 (3)	0.158 (5)	0.165 (9)
H4BA	0.752784	0.568343	0.171700	0.190*	0.165 (9)
H4BB	0.696946	0.588207	0.082459	0.190*	0.165 (9)
C5B	0.721 (4)	0.672 (2)	0.158 (4)	0.181 (8)	0.165 (9)
H5BA	0.780880	0.685487	0.151342	0.271*	0.165 (9)
H5BB	0.668686	0.699422	0.123472	0.271*	0.165 (9)
H5BC	0.724215	0.679669	0.212219	0.271*	0.165 (9)
C6	0.5574 (9)	0.4385 (6)	0.1250 (6)	0.193 (4)
H6A	0.591809	0.438272	0.086724	0.231*
H6B	0.594116	0.409586	0.169030	0.231*
C7	0.4708 (10)	0.4078 (7)	0.0903 (8)	0.257 (8)
H7A	0.428708	0.437491	0.049727	0.309*
H7B	0.439503	0.398355	0.129537	0.309*
C8	0.4908 (11)	0.3359 (6)	0.0502 (7)	0.303 (8)
H8A	0.430066	0.312984	0.024966	0.454*
H8B	0.521546	0.345842	0.011325	0.454*
H8C	0.532298	0.306865	0.090814	0.454*
C9	0.2251 (3)	0.5028 (3)	0.2364 (3)	0.0697 (12)
C10	0.1279 (3)	0.5081 (3)	0.1693 (3)	0.0962 (16)
H10A	0.111553	0.552176	0.188242	0.115*	0.778 (15)
H10B	0.137393	0.557796	0.166952	0.115*	0.222 (15)
C11A	0.0509 (6)	0.4724 (7)	0.1865 (6)	0.112 (3)	0.778 (15)
H11A	0.066729	0.423829	0.190077	0.134*	0.778 (15)
H11B	−0.007685	0.478079	0.141030	0.134*	0.778 (15)
C12A	0.0258 (6)	0.4916 (7)	0.2612 (6)	0.121 (3)	0.778 (15)
H12A	0.083842	0.484779	0.306843	0.145*	0.778 (15)
H12B	0.011289	0.540313	0.258275	0.145*	0.778 (15)
C13A	−0.0524 (8)	0.4566 (8)	0.2767 (8)	0.144 (4)	0.778 (15)
H13A	−0.059445	0.473934	0.325027	0.216*	0.778 (15)
H13B	−0.111524	0.464140	0.233418	0.216*	0.778 (15)
H13C	−0.038609	0.408330	0.282227	0.216*	0.778 (15)
C11B	0.047 (2)	0.521 (3)	0.193 (2)	0.120 (5)	0.222 (15)
H11C	−0.009546	0.531123	0.147518	0.144*	0.222 (15)
H11D	0.059435	0.559796	0.229283	0.144*	0.222 (15)
C12B	0.027 (2)	0.452 (2)	0.238 (2)	0.122 (4)	0.222 (15)
H12C	0.043460	0.413381	0.210671	0.146*	0.222 (15)
H12D	0.074768	0.452774	0.291155	0.146*	0.222 (15)
C13B	−0.065 (3)	0.438 (3)	0.247 (3)	0.133 (7)	0.222 (15)
H13D	−0.061246	0.395111	0.274577	0.200*	0.222 (15)
H13E	−0.081899	0.473998	0.276145	0.200*	0.222 (15)
H13F	−0.113451	0.434298	0.195032	0.200*	0.222 (15)
C14A	0.138 (3)	0.537 (2)	0.0974 (18)	0.158 (7)	0.31 (2)
H14A	0.141146	0.586013	0.105467	0.189*	0.31 (2)
H14B	0.076852	0.527706	0.056093	0.189*	0.31 (2)
C15A	0.215 (3)	0.521 (2)	0.060 (3)	0.159 (7)	0.31 (2)
H15A	0.276429	0.511797	0.101296	0.191*	0.31 (2)
H15B	0.196785	0.480196	0.027271	0.191*	0.31 (2)
C16A	0.230 (3)	0.579 (2)	0.009 (2)	0.178 (9)	0.31 (2)
H16A	0.279622	0.566267	−0.013587	0.267*	0.31 (2)
H16B	0.170523	0.587848	−0.033514	0.267*	0.31 (2)
H16C	0.250199	0.619462	0.040542	0.267*	0.31 (2)
C14B	0.1420 (11)	0.4966 (13)	0.0937 (7)	0.153 (6)	0.69 (2)
H14C	0.079607	0.500003	0.051834	0.184*	0.69 (2)
H14D	0.166115	0.450326	0.092891	0.184*	0.69 (2)
C15B	0.2129 (15)	0.5472 (15)	0.0758 (7)	0.162 (7)	0.69 (2)
H15C	0.191347	0.593780	0.079563	0.195*	0.69 (2)
H15D	0.276826	0.541681	0.115204	0.195*	0.69 (2)
C16B	0.2193 (13)	0.5356 (15)	−0.0056 (8)	0.187 (7)	0.69 (2)
H16D	0.264014	0.567825	−0.015078	0.281*	0.69 (2)
H16E	0.241605	0.489678	−0.009075	0.281*	0.69 (2)
H16F	0.156221	0.541720	−0.044676	0.281*	0.69 (2)
C17	0.5081 (3)	0.6534 (2)	0.4403 (3)	0.0641 (10)
C18	0.5308 (4)	0.7277 (2)	0.4625 (3)	0.1000 (14)
H18	0.581622	0.730855	0.514643	0.120*
C19	0.5605 (6)	0.7655 (3)	0.4034 (5)	0.141 (2)
H19A	0.508802	0.762787	0.352600	0.169*
H19B	0.568821	0.813503	0.418821	0.169*
C20	0.6470 (7)	0.7415 (4)	0.3939 (6)	0.169 (3)
H20A	0.635033	0.695454	0.372128	0.203*
H20B	0.695421	0.737782	0.446380	0.203*
C21	0.6921 (8)	0.7836 (5)	0.3412 (7)	0.228 (4)
H21A	0.750494	0.761578	0.339919	0.342*
H21B	0.646585	0.786509	0.288215	0.342*
H21C	0.707243	0.829026	0.362799	0.342*
C22A	0.4458 (14)	0.7742 (9)	0.4606 (13)	0.137 (3)	0.432 (7)
H22C	0.424251	0.796374	0.408945	0.165*	0.432 (7)
H22D	0.393174	0.744581	0.462735	0.165*	0.432 (7)
C23A	0.4560 (14)	0.8252 (7)	0.5173 (11)	0.154 (4)	0.432 (7)
H23A	0.478661	0.865541	0.496615	0.184*	0.432 (7)
H23B	0.509484	0.810747	0.563486	0.184*	0.432 (7)
C24A	0.3816 (18)	0.8492 (11)	0.5475 (15)	0.203 (8)	0.432 (7)
H24A	0.407524	0.884715	0.586089	0.304*	0.432 (7)
H24B	0.328147	0.867173	0.504521	0.304*	0.432 (7)
H24C	0.359297	0.811796	0.572104	0.304*	0.432 (7)
C22B	0.4402 (10)	0.7548 (6)	0.4883 (9)	0.129 (3)	0.568 (7)
H22A	0.427071	0.720965	0.523386	0.155*	0.568 (7)
H22B	0.459900	0.796780	0.518644	0.155*	0.568 (7)
C23B	0.3589 (11)	0.7670 (7)	0.4303 (10)	0.161 (4)	0.568 (7)
H23C	0.334067	0.723392	0.405484	0.193*	0.568 (7)
H23D	0.374502	0.794495	0.390679	0.193*	0.568 (7)
C24B	0.2762 (12)	0.8034 (9)	0.4508 (12)	0.210 (7)	0.568 (7)
H24D	0.221315	0.809051	0.403298	0.315*	0.568 (7)
H24E	0.257564	0.776146	0.488380	0.315*	0.568 (7)
H24F	0.298173	0.847556	0.473511	0.315*	0.568 (7)
C25	0.2886 (3)	0.5120 (2)	0.4728 (3)	0.0671 (11)
C26	0.2124 (4)	0.5419 (3)	0.5050 (4)	0.1080 (19)
H26A	0.170093	0.562480	0.455532	0.130*	0.516 (15)
H26B	0.252063	0.549340	0.560712	0.130*	0.484 (15)
C27	0.1427 (4)	0.4885 (3)	0.5152 (4)	0.1043 (19)
H27A	0.092592	0.511324	0.530818	0.125*
H27B	0.111348	0.466592	0.464263	0.125*
C28	0.1888 (5)	0.4340 (4)	0.5756 (4)	0.124 (2)
H28A	0.219295	0.455401	0.626975	0.148*
H28B	0.239004	0.410886	0.560425	0.148*
C29	0.1151 (6)	0.3820 (4)	0.5823 (5)	0.169 (3)
H29A	0.146924	0.348022	0.621211	0.253*
H29B	0.065952	0.404645	0.598163	0.253*
H29C	0.085644	0.360168	0.531669	0.253*
C30A	0.2365 (13)	0.6017 (8)	0.5474 (16)	0.146 (4)	0.516 (15)
H30A	0.278504	0.627884	0.525657	0.175*	0.516 (15)
H30B	0.274309	0.589975	0.601772	0.175*	0.516 (15)
C30B	0.1818 (14)	0.6098 (8)	0.4828 (16)	0.146 (4)	0.484 (15)
H30C	0.126914	0.608970	0.433768	0.175*	0.484 (15)
H30D	0.234092	0.634794	0.472573	0.175*	0.484 (15)
C31	0.1510 (6)	0.6494 (4)	0.5497 (6)	0.175 (3)
H31A	0.128420	0.678949	0.503322	0.210*	0.516 (15)
H31B	0.096812	0.623746	0.555772	0.210*	0.516 (15)
H31C	0.102315	0.681946	0.519575	0.210*	0.484 (15)
H31D	0.115425	0.615089	0.568436	0.210*	0.484 (15)
C32	0.2036 (9)	0.6867 (7)	0.6205 (8)	0.281 (6)
H32A	0.161424	0.719882	0.632082	0.421*
H32B	0.226703	0.655278	0.664286	0.421*
H32C	0.257899	0.709761	0.612519	0.421*
C33	0.4841 (4)	0.3252 (2)	0.3044 (3)	0.0904 (15)
H33A	0.523755	0.363699	0.319026	0.108*
C34	0.5130 (5)	0.2720 (3)	0.2647 (4)	0.1101 (19)
H34A	0.571097	0.274614	0.253883	0.132*
C35	0.4548 (5)	0.2167 (3)	0.2425 (4)	0.119 (2)
H35A	0.472482	0.180500	0.216058	0.143*
C36	0.3689 (5)	0.2140 (3)	0.2591 (4)	0.1015 (17)
H36A	0.327356	0.176604	0.243287	0.122*
C37	0.3458 (3)	0.2681 (2)	0.2999 (2)	0.0676 (11)
C38	0.2562 (3)	0.26768 (19)	0.3232 (2)	0.0639 (11)
C39	0.1927 (4)	0.2138 (2)	0.3092 (3)	0.0914 (15)
H39A	0.203698	0.175034	0.282820	0.110*
C40	0.1141 (4)	0.2163 (3)	0.3335 (4)	0.1052 (18)
H40A	0.070726	0.179746	0.324138	0.126*
C41	0.0998 (4)	0.2732 (3)	0.3717 (3)	0.0969 (16)
H41A	0.045997	0.276541	0.388621	0.116*
C42	0.1658 (3)	0.3260 (2)	0.3851 (3)	0.0825 (13)
H42A	0.156193	0.364722	0.412115	0.099*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Zn1	0.0650 (3)	0.0456 (3)	0.0665 (3)	−0.0007 (2)	0.0063 (2)	0.0116 (2)
Zn2	0.0535 (4)	0.0608 (4)	0.0560 (4)	0.0048 (3)	0.0069 (3)	−0.0008 (3)
Zn3	0.0648 (3)	0.0376 (3)	0.0906 (4)	−0.0046 (2)	0.0281 (3)	−0.0047 (2)
O1	0.0505 (14)	0.0421 (13)	0.0543 (14)	0.0004 (11)	0.0107 (12)	0.0068 (11)
O2	0.087 (2)	0.075 (2)	0.087 (2)	0.0150 (18)	0.0283 (18)	0.0217 (17)
O3	0.081 (2)	0.092 (2)	0.097 (2)	0.0163 (19)	0.0314 (19)	0.022 (2)
O4	0.0618 (18)	0.0554 (18)	0.081 (2)	0.0033 (14)	0.0044 (15)	0.0093 (15)
O5	0.0753 (19)	0.0597 (19)	0.078 (2)	−0.0012 (15)	0.0052 (16)	−0.0021 (15)
O6	0.0694 (17)	0.0398 (14)	0.0709 (18)	−0.0011 (13)	0.0148 (14)	0.0059 (13)
O7	0.099 (2)	0.0434 (16)	0.078 (2)	−0.0038 (15)	0.0029 (18)	0.0094 (14)
O8	0.0506 (16)	0.0555 (16)	0.090 (2)	0.0022 (13)	0.0143 (14)	−0.0121 (14)
O9	0.0558 (16)	0.0570 (17)	0.097 (2)	−0.0020 (13)	0.0224 (15)	−0.0165 (16)
N1	0.075 (2)	0.0446 (19)	0.084 (2)	0.0059 (17)	0.028 (2)	0.0001 (17)
N2	0.067 (2)	0.0451 (19)	0.078 (2)	−0.0064 (16)	0.0205 (18)	−0.0073 (17)
C1	0.080 (3)	0.074 (3)	0.082 (3)	−0.003 (3)	0.027 (3)	0.009 (3)
C2	0.122 (5)	0.113 (5)	0.109 (4)	0.021 (4)	0.053 (4)	0.025 (4)
C3A	0.144 (7)	0.179 (7)	0.151 (7)	−0.002 (6)	0.086 (5)	0.025 (6)
C4A	0.162 (6)	0.183 (7)	0.158 (7)	−0.019 (6)	0.068 (6)	0.014 (6)
C5A	0.167 (8)	0.222 (10)	0.216 (10)	−0.037 (7)	0.055 (8)	0.062 (8)
C3B	0.154 (9)	0.186 (10)	0.155 (9)	−0.011 (8)	0.083 (8)	0.023 (9)
C4B	0.153 (8)	0.186 (9)	0.157 (9)	−0.016 (8)	0.080 (8)	0.025 (9)
C5B	0.173 (15)	0.185 (11)	0.185 (15)	−0.023 (11)	0.060 (14)	0.033 (13)
C6	0.271 (14)	0.188 (11)	0.144 (8)	0.049 (9)	0.101 (9)	−0.014 (7)
C7	0.278 (17)	0.191 (12)	0.236 (14)	−0.050 (11)	−0.006 (12)	−0.004 (10)
C8	0.53 (2)	0.167 (10)	0.201 (11)	−0.025 (13)	0.107 (13)	−0.065 (9)
C9	0.056 (3)	0.072 (3)	0.071 (3)	0.002 (2)	0.007 (2)	0.006 (2)
C10	0.064 (3)	0.116 (4)	0.088 (4)	0.002 (3)	−0.001 (3)	0.012 (3)
C11A	0.068 (4)	0.140 (8)	0.108 (5)	−0.013 (5)	0.002 (3)	−0.022 (5)
C12A	0.082 (4)	0.148 (8)	0.119 (5)	−0.008 (5)	0.014 (4)	−0.025 (5)
C13A	0.098 (6)	0.187 (10)	0.146 (9)	−0.018 (5)	0.038 (6)	−0.034 (7)
C11B	0.077 (7)	0.147 (10)	0.116 (8)	−0.012 (8)	0.007 (7)	−0.024 (8)
C12B	0.085 (6)	0.145 (9)	0.117 (8)	−0.012 (8)	0.009 (7)	−0.025 (8)
C13B	0.100 (10)	0.160 (15)	0.127 (15)	−0.029 (11)	0.021 (11)	−0.032 (13)
C14A	0.110 (7)	0.26 (2)	0.081 (7)	−0.015 (11)	−0.001 (6)	−0.006 (10)
C15A	0.125 (7)	0.259 (19)	0.076 (7)	−0.022 (10)	0.009 (6)	−0.001 (9)
C16A	0.161 (12)	0.25 (2)	0.102 (12)	−0.033 (15)	0.022 (10)	0.001 (12)
C14B	0.098 (5)	0.259 (19)	0.078 (5)	−0.018 (8)	−0.005 (4)	−0.013 (8)
C15B	0.128 (6)	0.255 (18)	0.085 (6)	−0.018 (8)	0.008 (5)	0.003 (8)
C16B	0.174 (9)	0.28 (2)	0.103 (7)	−0.020 (11)	0.037 (7)	−0.006 (9)
C17	0.068 (3)	0.045 (2)	0.076 (3)	−0.003 (2)	0.019 (2)	0.003 (2)
C18	0.131 (4)	0.036 (2)	0.110 (4)	−0.003 (2)	0.009 (3)	0.004 (2)
C19	0.175 (5)	0.071 (4)	0.173 (5)	−0.024 (4)	0.052 (4)	0.011 (3)
C20	0.196 (7)	0.105 (5)	0.221 (7)	−0.006 (5)	0.089 (5)	0.024 (5)
C21	0.255 (10)	0.176 (8)	0.298 (12)	0.004 (8)	0.152 (8)	0.066 (8)
C22A	0.152 (6)	0.063 (6)	0.179 (8)	0.015 (5)	0.030 (5)	−0.005 (5)
C23A	0.189 (8)	0.083 (7)	0.184 (9)	0.032 (6)	0.053 (7)	−0.009 (6)
C24A	0.247 (16)	0.152 (14)	0.233 (17)	0.056 (14)	0.111 (13)	0.005 (12)
C22B	0.167 (5)	0.053 (5)	0.160 (7)	0.015 (5)	0.044 (4)	0.007 (5)
C23B	0.150 (6)	0.104 (7)	0.213 (9)	0.024 (6)	0.037 (5)	−0.010 (7)
C24B	0.188 (10)	0.163 (13)	0.289 (17)	0.057 (10)	0.092 (10)	0.017 (12)
C25	0.061 (3)	0.051 (2)	0.089 (3)	0.006 (2)	0.026 (2)	−0.002 (2)
C26	0.090 (4)	0.084 (3)	0.163 (5)	−0.010 (3)	0.060 (4)	−0.045 (3)
C27	0.070 (3)	0.101 (4)	0.149 (5)	−0.006 (3)	0.046 (4)	−0.029 (4)
C28	0.108 (5)	0.152 (6)	0.117 (5)	0.007 (5)	0.045 (4)	0.012 (4)
C29	0.161 (7)	0.180 (8)	0.189 (8)	−0.008 (6)	0.090 (6)	0.027 (7)
C30A	0.109 (7)	0.115 (7)	0.244 (10)	−0.010 (5)	0.096 (7)	−0.023 (8)
C30B	0.110 (8)	0.105 (7)	0.251 (10)	0.030 (6)	0.096 (7)	−0.030 (7)
C31	0.154 (5)	0.143 (5)	0.251 (7)	0.018 (4)	0.099 (5)	−0.055 (5)
C32	0.264 (11)	0.256 (11)	0.335 (12)	−0.026 (10)	0.115 (9)	−0.156 (10)
C33	0.096 (4)	0.048 (3)	0.138 (5)	0.006 (2)	0.053 (3)	−0.004 (3)
C34	0.116 (5)	0.074 (4)	0.166 (6)	0.016 (3)	0.080 (4)	0.002 (4)
C35	0.152 (6)	0.072 (4)	0.151 (6)	0.005 (4)	0.074 (5)	−0.026 (4)
C36	0.113 (4)	0.070 (3)	0.127 (5)	−0.006 (3)	0.046 (4)	−0.026 (3)
C37	0.087 (3)	0.042 (2)	0.067 (3)	0.003 (2)	0.015 (2)	−0.004 (2)
C38	0.071 (3)	0.042 (2)	0.065 (3)	−0.0030 (19)	0.005 (2)	−0.0048 (19)
C39	0.095 (4)	0.064 (3)	0.107 (4)	−0.021 (3)	0.023 (3)	−0.031 (3)
C40	0.092 (4)	0.075 (4)	0.142 (5)	−0.037 (3)	0.030 (4)	−0.033 (3)
C41	0.086 (4)	0.078 (3)	0.130 (5)	−0.024 (3)	0.039 (3)	−0.015 (3)
C42	0.082 (3)	0.057 (3)	0.109 (4)	−0.014 (2)	0.032 (3)	−0.013 (3)

Geometric parameters (Å, º)

Zn1—O1	1.945 (2)	C15A—H15B	0.9700
Zn1—O2	1.941 (3)	C16A—H16A	0.9600
Zn1—O4	1.958 (3)	C16A—H16B	0.9600
Zn1—O7	1.935 (3)	C16A—H16C	0.9600
Zn2—O1	2.035 (2)	C14B—C15B	1.53 (2)
Zn2—O6	2.244 (2)	C14B—H14C	0.9700
Zn2—O8	2.029 (3)	C14B—H14D	0.9700
Zn3—N1	2.177 (3)	C15B—C16B	1.500 (19)
Zn3—N2	2.141 (3)	C15B—H15C	0.9700
Zn3—O1	2.013 (2)	C15B—H15D	0.9700
Zn3—O5	2.101 (3)	C16B—H16D	0.9600
O2—C1	1.267 (6)	C16B—H16E	0.9600
O3—C1	1.233 (5)	C16B—H16F	0.9600
O4—C9	1.261 (5)	C17—C18	1.508 (6)
O5—C9	1.250 (5)	C18—C19	1.461 (8)
O6—C17	1.241 (5)	C18—C22A	1.524 (14)
O7—C17	1.263 (5)	C18—C22B	1.621 (12)
O8—C25	1.242 (5)	C18—H18	0.9800
O9—C25	1.263 (5)	C19—C20	1.406 (10)
Zn2—O8^i	2.029 (3)	C19—H19A	0.9700
Zn2—O1^i	2.035 (2)	C19—H19B	0.9700
Zn2—O6^i	2.244 (2)	C20—C21	1.546 (11)
Zn3—O9	2.018 (3)	C20—H20A	0.9700
O1—H1	0.858 (19)	C20—H20B	0.9700
N1—C37	1.331 (5)	C21—H21A	0.9600
N1—C33	1.326 (6)	C21—H21B	0.9600
N2—C42	1.319 (5)	C21—H21C	0.9600
N2—C38	1.336 (5)	C22A—C23A	1.390 (19)
C1—C2	1.533 (8)	C22A—H22C	0.9700
C2—C3A	1.469 (10)	C22A—H22D	0.9700
C2—C3B	1.47 (2)	C23A—C24A	1.44 (2)
C2—C6	1.551 (11)	C23A—H23A	0.9700
C2—H2A	0.9800	C23A—H23B	0.9700
C2—H2B	0.9799	C24A—H24A	0.9600
C3A—C4A	1.471 (11)	C24A—H24B	0.9600
C3A—H3AA	0.9700	C24A—H24C	0.9600
C3A—H3AB	0.9700	C22B—C23B	1.311 (17)
C4A—C5A	1.588 (11)	C22B—H22A	0.9700
C4A—H4AA	0.9700	C22B—H22B	0.9700
C4A—H4AB	0.9700	C23B—C24B	1.543 (19)
C5A—H5AA	0.9600	C23B—H23C	0.9700
C5A—H5AB	0.9600	C23B—H23D	0.9700
C5A—H5AC	0.9600	C24B—H24D	0.9600
C3B—C4B	1.528 (19)	C24B—H24E	0.9600
C3B—H3BA	0.9700	C24B—H24F	0.9600
C3B—H3BB	0.9700	C25—C26	1.522 (7)
C4B—C5B	1.525 (19)	C26—C30A	1.369 (17)
C4B—H4BA	0.9700	C26—C30B	1.412 (18)
C4B—H4BB	0.9700	C26—C27	1.505 (7)
C5B—H5BA	0.9600	C26—H26A	0.9800
C5B—H5BB	0.9600	C26—H26B	0.9804
C5B—H5BC	0.9600	C27—C28	1.502 (8)
C6—C7	1.348 (11)	C27—H27A	0.9700
C6—H6A	0.9700	C27—H27B	0.9700
C6—H6B	0.9700	C28—C29	1.509 (9)
C7—C8	1.640 (16)	C28—H28A	0.9700
C7—H7A	0.9700	C28—H28B	0.9700
C7—H7B	0.9700	C29—H29A	0.9600
C8—H8A	0.9600	C29—H29B	0.9600
C8—H8B	0.9600	C29—H29C	0.9600
C8—H8C	0.9600	C30A—C31	1.566 (16)
C9—C10	1.526 (6)	C30A—H30A	0.9700
C10—C11B	1.40 (4)	C30A—H30B	0.9700
C10—C14B	1.443 (12)	C30B—C31	1.602 (18)
C10—C11A	1.438 (11)	C30B—H30C	0.9700
C10—C14A	1.448 (17)	C30B—H30D	0.9700
C10—H10A	0.9799	C31—C32	1.439 (11)
C10—H10B	0.9800	C31—H31A	0.9700
C11A—C12A	1.536 (18)	C31—H31B	0.9700
C11A—H11A	0.9700	C31—H31C	0.9700
C11A—H11B	0.9700	C31—H31D	0.9700
C12A—C13A	1.430 (11)	C32—H32A	0.9600
C12A—H12A	0.9700	C32—H32B	0.9600
C12A—H12B	0.9700	C32—H32C	0.9600
C13A—H13A	0.9600	C33—C34	1.394 (7)
C13A—H13B	0.9600	C33—H33A	0.9300
C13A—H13C	0.9600	C34—C35	1.347 (8)
C11B—C12B	1.63 (7)	C34—H34A	0.9300
C11B—H11C	0.9700	C35—C36	1.378 (8)
C11B—H11D	0.9700	C35—H35A	0.9300
C12B—C13B	1.43 (2)	C36—C37	1.382 (6)
C12B—H12C	0.9700	C36—H36A	0.9300
C12B—H12D	0.9700	C37—C38	1.494 (6)
C13B—H13D	0.9600	C38—C39	1.367 (6)
C13B—H13E	0.9600	C39—C40	1.352 (7)
C13B—H13F	0.9600	C39—H39A	0.9300
C14A—C15A	1.52 (2)	C40—C41	1.350 (7)
C14A—H14A	0.9700	C40—H40A	0.9300
C14A—H14B	0.9700	C41—C42	1.375 (6)
C15A—C16A	1.50 (2)	C41—H41A	0.9300
C15A—H15A	0.9700	C42—H42A	0.9300
O2—Zn1—O1	111.46 (12)	C14A—C15A—H15B	108.9
O1—Zn1—O4	110.98 (11)	H15A—C15A—H15B	107.8
O2—Zn1—O4	104.10 (14)	C15A—C16A—H16A	109.5
O1—Zn2—O1^i	180.0	C15A—C16A—H16B	109.5
O1—Zn2—O6	98.97 (9)	H16A—C16A—H16B	109.5
O1—Zn2—O6^i	81.03 (9)	C15A—C16A—H16C	109.5
O8—Zn2—O1^i	87.60 (11)	H16A—C16A—H16C	109.5
O8—Zn2—O1	92.40 (11)	H16B—C16A—H16C	109.5
O6—Zn2—O6^i	180.00 (14)	C10—C14B—C15B	114.0 (16)
O8^i—Zn2—O8	180.0	C10—C14B—H14C	108.8
O8—Zn2—O6	87.08 (10)	C15B—C14B—H14C	108.8
O8—Zn2—O6^i	92.92 (10)	C10—C14B—H14D	108.8
N2—Zn3—N1	75.57 (13)	C15B—C14B—H14D	108.8
O1—Zn3—N1	97.02 (12)	H14C—C14B—H14D	107.7
O5—Zn3—N1	93.60 (13)	C16B—C15B—C14B	111 (2)
O9—Zn3—N1	163.10 (13)	C16B—C15B—H15C	109.4
O1—Zn3—N2	171.28 (11)	C14B—C15B—H15C	109.4
O5—Zn3—N2	91.02 (12)	C16B—C15B—H15D	109.4
O9—Zn3—N2	88.43 (12)	C14B—C15B—H15D	109.4
O1—Zn3—O5	94.08 (11)	H15C—C15B—H15D	108.0
O9—Zn3—O1	98.45 (11)	C15B—C16B—H16D	109.5
O9—Zn3—O5	92.07 (12)	C15B—C16B—H16E	109.5
O3—C1—O2	124.7 (5)	H16D—C16B—H16E	109.5
O5—C9—O4	124.5 (4)	C15B—C16B—H16F	109.5
O6—C17—O7	124.5 (4)	H16D—C16B—H16F	109.5
O8—C25—O9	126.1 (4)	H16E—C16B—H16F	109.5
O7—Zn1—O2	107.20 (14)	O6—C17—C18	119.2 (4)
O7—Zn1—O1	114.62 (11)	O7—C17—C18	116.3 (4)
O7—Zn1—O4	107.87 (13)	C19—C18—C17	112.7 (5)
O8^i—Zn2—O1	87.60 (11)	C19—C18—C22A	96.6 (9)
O8^i—Zn2—O1^i	92.40 (11)	C17—C18—C22A	117.2 (9)
O8^i—Zn2—O6	92.92 (10)	C19—C18—C22B	120.1 (6)
O1^i—Zn2—O6	81.03 (9)	C17—C18—C22B	104.9 (6)
O8^i—Zn2—O6^i	87.08 (10)	C19—C18—H18	109.9
O1^i—Zn2—O6^i	98.97 (9)	C17—C18—H18	109.9
Zn1—O1—Zn3	113.20 (11)	C22A—C18—H18	109.9
Zn1—O1—Zn2	111.09 (11)	C20—C19—C18	114.1 (7)
Zn3—O1—Zn2	105.71 (11)	C20—C19—H19A	108.7
Zn1—O1—H1	96 (3)	C18—C19—H19A	108.7
Zn3—O1—H1	128 (3)	C20—C19—H19B	108.7
Zn2—O1—H1	102 (3)	C18—C19—H19B	108.7
C1—O2—Zn1	118.7 (3)	H19A—C19—H19B	107.6
C9—O4—Zn1	118.7 (3)	C19—C20—C21	118.2 (8)
C9—O5—Zn3	130.1 (3)	C19—C20—H20A	107.8
C17—O6—Zn2	130.0 (3)	C21—C20—H20A	107.8
C17—O7—Zn1	129.6 (3)	C19—C20—H20B	107.8
C25—O8—Zn2	128.4 (3)	C21—C20—H20B	107.8
C25—O9—Zn3	130.6 (3)	H20A—C20—H20B	107.1
C37—N1—C33	118.1 (4)	C20—C21—H21A	109.5
C37—N1—Zn3	115.3 (3)	C20—C21—H21B	109.5
C33—N1—Zn3	126.0 (3)	H21A—C21—H21B	109.5
C42—N2—C38	118.2 (4)	C20—C21—H21C	109.5
C42—N2—Zn3	124.8 (3)	H21A—C21—H21C	109.5
C38—N2—Zn3	116.9 (3)	H21B—C21—H21C	109.5
O3—C1—C2	118.1 (5)	C23A—C22A—C18	121.1 (16)
O2—C1—C2	117.2 (5)	C23A—C22A—H22C	107.1
C3A—C2—C1	111.7 (6)	C18—C22A—H22C	107.1
C3B—C2—C1	109 (2)	C23A—C22A—H22D	107.1
C3A—C2—C6	110.5 (8)	C18—C22A—H22D	107.1
C3B—C2—C6	139 (2)	H22C—C22A—H22D	106.8
C1—C2—C6	110.4 (6)	C22A—C23A—C24A	126.2 (19)
C3A—C2—H2A	108.0	C22A—C23A—H23A	105.8
C1—C2—H2A	108.0	C24A—C23A—H23A	105.8
C6—C2—H2A	108.0	C22A—C23A—H23B	105.8
C3B—C2—H2B	94.7	C24A—C23A—H23B	105.8
C1—C2—H2B	91.8	H23A—C23A—H23B	106.2
C6—C2—H2B	93.3	C23A—C24A—H24A	109.5
C2—C3A—C4A	114.1 (8)	C23A—C24A—H24B	109.5
C2—C3A—H3AA	108.7	H24A—C24A—H24B	109.5
C4A—C3A—H3AA	108.7	C23A—C24A—H24C	109.5
C2—C3A—H3AB	108.7	H24A—C24A—H24C	109.5
C4A—C3A—H3AB	108.7	H24B—C24A—H24C	109.5
H3AA—C3A—H3AB	107.6	C23B—C22B—C18	116.4 (13)
C3A—C4A—C5A	103.7 (9)	C23B—C22B—H22A	108.2
C3A—C4A—H4AA	111.0	C18—C22B—H22A	108.2
C5A—C4A—H4AA	111.0	C23B—C22B—H22B	108.2
C3A—C4A—H4AB	111.0	C18—C22B—H22B	108.2
C5A—C4A—H4AB	111.0	H22A—C22B—H22B	107.3
H4AA—C4A—H4AB	109.0	C22B—C23B—C24B	118.0 (15)
C4A—C5A—H5AA	109.5	C22B—C23B—H23C	107.8
C4A—C5A—H5AB	109.5	C24B—C23B—H23C	107.8
H5AA—C5A—H5AB	109.5	C22B—C23B—H23D	107.8
C4A—C5A—H5AC	109.5	C24B—C23B—H23D	107.8
H5AA—C5A—H5AC	109.5	H23C—C23B—H23D	107.1
H5AB—C5A—H5AC	109.5	C23B—C24B—H24D	109.5
C2—C3B—C4B	130 (3)	C23B—C24B—H24E	109.5
C2—C3B—H3BA	104.9	H24D—C24B—H24E	109.5
C4B—C3B—H3BA	104.9	C23B—C24B—H24F	109.5
C2—C3B—H3BB	104.9	H24D—C24B—H24F	109.5
C4B—C3B—H3BB	104.9	H24E—C24B—H24F	109.5
H3BA—C3B—H3BB	105.8	O8—C25—C26	116.1 (4)
C5B—C4B—C3B	106 (4)	O9—C25—C26	117.8 (4)
C5B—C4B—H4BA	110.5	C30A—C26—C27	125.5 (8)
C3B—C4B—H4BA	110.5	C30B—C26—C27	121.2 (8)
C5B—C4B—H4BB	110.5	C30A—C26—C25	116.5 (7)
C3B—C4B—H4BB	110.5	C30B—C26—C25	117.1 (8)
H4BA—C4B—H4BB	108.7	C27—C26—C25	112.7 (4)
C4B—C5B—H5BA	109.5	C30A—C26—H26A	96.8
C4B—C5B—H5BB	109.5	C27—C26—H26A	98.1
H5BA—C5B—H5BB	109.5	C25—C26—H26A	98.0
C4B—C5B—H5BC	109.5	C30B—C26—H26B	99.8
H5BA—C5B—H5BC	109.5	C27—C26—H26B	100.2
H5BB—C5B—H5BC	109.5	C25—C26—H26B	100.3
C7—C6—C2	120.2 (11)	C28—C27—C26	114.4 (5)
C7—C6—H6A	107.3	C28—C27—H27A	108.7
C2—C6—H6A	107.3	C26—C27—H27A	108.7
C7—C6—H6B	107.3	C28—C27—H27B	108.7
C2—C6—H6B	107.3	C26—C27—H27B	108.7
H6A—C6—H6B	106.9	H27A—C27—H27B	107.6
C6—C7—C8	107.8 (13)	C27—C28—C29	111.7 (6)
C6—C7—H7A	110.1	C27—C28—H28A	109.3
C8—C7—H7A	110.1	C29—C28—H28A	109.3
C6—C7—H7B	110.1	C27—C28—H28B	109.3
C8—C7—H7B	110.1	C29—C28—H28B	109.3
H7A—C7—H7B	108.5	H28A—C28—H28B	108.0
C7—C8—H8A	109.5	C28—C29—H29A	109.5
C7—C8—H8B	109.5	C28—C29—H29B	109.5
H8A—C8—H8B	109.5	H29A—C29—H29B	109.5
C7—C8—H8C	109.5	C28—C29—H29C	109.5
H8A—C8—H8C	109.5	H29A—C29—H29C	109.5
H8B—C8—H8C	109.5	H29B—C29—H29C	109.5
O5—C9—C10	117.4 (4)	C26—C30A—C31	117.2 (14)
O4—C9—C10	118.1 (4)	C26—C30A—H30A	108.0
C11B—C10—C14B	134.7 (16)	C31—C30A—H30A	108.0
C11A—C10—C14A	133.7 (19)	C26—C30A—H30B	108.0
C11B—C10—C9	115.4 (15)	C31—C30A—H30B	108.0
C14B—C10—C9	109.8 (8)	H30A—C30A—H30B	107.2
C11A—C10—C9	112.9 (5)	C26—C30B—C31	112.5 (16)
C14A—C10—C9	112.2 (16)	C26—C30B—H30C	109.1
C11A—C10—H10A	93.1	C31—C30B—H30C	109.1
C14A—C10—H10A	94.4	C26—C30B—H30D	109.1
C9—C10—H10A	93.3	C31—C30B—H30D	109.1
C11B—C10—H10B	89.0	H30C—C30B—H30D	107.8
C14B—C10—H10B	92.8	C32—C31—C30A	97.1 (11)
C9—C10—H10B	89.6	C32—C31—C30B	134.1 (11)
C10—C11A—C12A	119.4 (10)	C32—C31—H31A	112.3
C10—C11A—H11A	107.5	C30A—C31—H31A	112.3
C12A—C11A—H11A	107.5	C32—C31—H31B	112.3
C10—C11A—H11B	107.5	C30A—C31—H31B	112.3
C12A—C11A—H11B	107.5	H31A—C31—H31B	109.9
H11A—C11A—H11B	107.0	C32—C31—H31C	103.7
C13A—C12A—C11A	118.9 (10)	C30B—C31—H31C	103.7
C13A—C12A—H12A	107.6	C32—C31—H31D	103.7
C11A—C12A—H12A	107.6	C30B—C31—H31D	103.7
C13A—C12A—H12B	107.6	H31C—C31—H31D	105.3
C11A—C12A—H12B	107.6	C31—C32—H32A	109.5
H12A—C12A—H12B	107.0	C31—C32—H32B	109.5
C12A—C13A—H13A	109.5	H32A—C32—H32B	109.5
C12A—C13A—H13B	109.5	C31—C32—H32C	109.5
H13A—C13A—H13B	109.5	H32A—C32—H32C	109.5
C12A—C13A—H13C	109.5	H32B—C32—H32C	109.5
H13A—C13A—H13C	109.5	N1—C33—C34	122.7 (5)
H13B—C13A—H13C	109.5	N1—C33—H33A	118.6
C10—C11B—C12B	108 (4)	C34—C33—H33A	118.6
C10—C11B—H11C	110.2	C35—C34—C33	118.6 (5)
C12B—C11B—H11C	110.2	C35—C34—H34A	120.7
C10—C11B—H11D	110.2	C33—C34—H34A	120.7
C12B—C11B—H11D	110.2	C34—C35—C36	119.7 (5)
H11C—C11B—H11D	108.5	C34—C35—H35A	120.2
C13B—C12B—C11B	122 (4)	C36—C35—H35A	120.2
C13B—C12B—H12C	106.7	C35—C36—C37	118.6 (5)
C11B—C12B—H12C	106.7	C35—C36—H36A	120.7
C13B—C12B—H12D	106.7	C37—C36—H36A	120.7
C11B—C12B—H12D	106.7	N1—C37—C36	122.3 (5)
H12C—C12B—H12D	106.6	N1—C37—C38	115.9 (4)
C12B—C13B—H13D	109.5	C36—C37—C38	121.8 (4)
C12B—C13B—H13E	109.5	N2—C38—C39	121.1 (4)
H13D—C13B—H13E	109.5	N2—C38—C37	115.2 (4)
C12B—C13B—H13F	109.5	C39—C38—C37	123.7 (4)
H13D—C13B—H13F	109.5	C40—C39—C38	120.5 (5)
H13E—C13B—H13F	109.5	C40—C39—H39A	119.8
C10—C14A—C15A	129 (3)	C38—C39—H39A	119.8
C10—C14A—H14A	105.2	C41—C40—C39	118.6 (5)
C15A—C14A—H14A	105.2	C41—C40—H40A	120.7
C10—C14A—H14B	105.2	C39—C40—H40A	120.7
C15A—C14A—H14B	105.2	C40—C41—C42	119.1 (5)
H14A—C14A—H14B	105.9	C40—C41—H41A	120.5
C16A—C15A—C14A	113 (4)	C42—C41—H41A	120.5
C16A—C15A—H15A	108.9	N2—C42—C41	122.6 (5)
C14A—C15A—H15A	108.9	N2—C42—H42A	118.7
C16A—C15A—H15B	108.9	C41—C42—H42A	118.7

Symmetry code: (i) −x+1, −y+1, −z+1.

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O1—H1···O3	0.86 (2)	2.06 (3)	2.807 (4)	145 (4)

Poly[[bis(µ-4,4'-bipyridine)di-µ₃-hydroxido-octakis(µ-2-propylpentanoato)bis(2-propylpentanoato)hexazinc(II)] dimethylformamide disolvate] (Hijazi21L)

Crystal data

[Zn6(C8H15O2)10(OH)2(C10H8N2)2]·2C3H7NO	F(000) = 2464
Mr = 2316.78	Dx = 1.262 Mg m^−3
Monoclinic, P21/n	Mo Kα radiation, λ = 0.71073 Å
a = 15.3595 (10) Å	Cell parameters from 7049 reflections
b = 24.8498 (16) Å	θ = 2.3–26.1°
c = 16.6739 (11) Å	µ = 1.23 mm^−1
β = 106.631 (1)°	T = 173 K
V = 6097.9 (7) Å^3	Plate, colourless
Z = 2	0.28 × 0.20 × 0.14 mm

Data collection

Bruker SMART APEX CCD area detector diffractometer	12885 independent reflections
Radiation source: fine-focus sealed tube	10464 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.045
phi and ω scans	θmax = 26.7°, θmin = 2.1°
Absorption correction: multi-scan Bruker SADABS V2.05	h = −19→19
Tmin = 0.725, Tmax = 0.847	k = −31→31
66104 measured reflections	l = −21→21

Refinement

Refinement on F^2	194 restraints
Least-squares matrix: full	Hydrogen site location: mixed
R[F^2 > 2σ(F^2)] = 0.042	H atoms treated by a mixture of independent and constrained refinement
wR(F^2) = 0.105	w = 1/[σ^2(Fo^2) + (0.053P)^2 + 3.5493P] where P = (Fo^2 + 2Fc^2)/3
S = 1.04	(Δ/σ)max = 0.001
12885 reflections	Δρmax = 0.64 e Å^−3
707 parameters	Δρmin = −0.45 e Å^−3

Special details

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

Refinement. All non-hydrogens were refined anisotropically. One of the alkyl arms of one of the valproate ligands has its final two carbons disordered over two positions with 0.5:0.5 occupancies (C41-C42 A and B). The lattice dmf molecule is also disordered over two positions A and B with relative occupancies refining to 0.32:0.68. These were refined with 1,2 and 1,3 distance restraints and displacement parameters restraints. Hydrogens were placed geometrically on their carrier atom and refined with a riding model, except that on the hydroxyl O1 that was refined with its thermal parameter 1.5 times that of O1 and a distance restraint.

Suitable single crystals (II and III) were used for X-ray data collection on a Burker SMART APEX CCD X-ray diffractometer (graphite–monochromated Mo K? radiation λ = 0.71073 Å) using the SMART software package ?(SMART-NT V5.6)?. Crystals were attached to a glass fibre using epoxy glue and then were mounted on the three-circle goniometer with fixed χ (+54.76°). The diffraction was detected on a phosphor screen (with 6.0 cm distance from the crystal operating at -43 °C). For data collection, a detector array of 512 X 512 pixels (120 µm pixel sizes) was employed. A YLID reference crystal was used for the calibration of detector centroid and crystal-to-detector distance. The intensity data were collected with 2θ of -28° and at 0.3° intervals of ? for 20 sec. The data were reduced and integrated by the SAINT program package ?(SAINT-NT V5.0)?. The structures were solved using SHELXT 2014/5 or SHELXT 2018/2 ?(Sheldrick, 2015b)? and were refined using SHELXL 2018/3 ?(Sheldrick, 2015a)?.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
Zn1	0.49446 (2)	0.06827 (2)	0.34665 (2)	0.02219 (8)
Zn2	0.33675 (2)	0.06936 (2)	0.46095 (2)	0.02535 (8)
Zn3	0.35349 (2)	0.17315 (2)	0.35789 (2)	0.02164 (8)
O1	0.43151 (11)	0.10110 (6)	0.41954 (10)	0.0219 (3)
H1	0.4709 (16)	0.1203 (10)	0.4544 (15)	0.033*
O2	0.62730 (12)	0.06450 (7)	0.39007 (12)	0.0323 (4)
O3	0.62053 (11)	−0.00342 (7)	0.47303 (10)	0.0259 (4)
O4	0.23491 (12)	0.04968 (7)	0.36450 (12)	0.0360 (4)
O5	0.22780 (12)	0.13459 (7)	0.32050 (12)	0.0324 (4)
O6	0.29647 (14)	0.11719 (7)	0.53500 (12)	0.0384 (5)
O7	0.33355 (12)	0.19176 (7)	0.47769 (11)	0.0307 (4)
O8	0.48133 (12)	0.10365 (7)	0.23972 (11)	0.0317 (4)
O9	0.36175 (12)	0.15478 (7)	0.23808 (11)	0.0324 (4)
O10	0.47048 (11)	0.21617 (7)	0.38915 (10)	0.0261 (4)
O11	0.54874 (12)	0.17252 (7)	0.50430 (11)	0.0299 (4)
N1	0.44059 (13)	−0.00607 (8)	0.31050 (13)	0.0242 (4)
N2	0.21858 (14)	−0.25453 (8)	0.18640 (13)	0.0252 (4)
C1	0.43034 (17)	−0.04202 (10)	0.36716 (15)	0.0264 (5)
H1A	0.451569	−0.032880	0.424813	0.032*
C2	0.39049 (16)	−0.09147 (10)	0.34547 (15)	0.0247 (5)
H2A	0.385002	−0.115874	0.387614	0.030*
C3	0.35835 (16)	−0.10550 (9)	0.26171 (15)	0.0239 (5)
C4	0.37037 (19)	−0.06867 (10)	0.20274 (16)	0.0309 (6)
H4A	0.350589	−0.077026	0.144744	0.037*
C5	0.41137 (18)	−0.01992 (10)	0.22965 (16)	0.0297 (6)
H5A	0.419197	0.004926	0.188966	0.036*
C6	0.31094 (16)	−0.15779 (9)	0.23570 (15)	0.0242 (5)
C7	0.32773 (17)	−0.20243 (10)	0.28803 (16)	0.0283 (6)
H7A	0.370961	−0.200574	0.341651	0.034*
C8	0.28081 (17)	−0.24947 (10)	0.26113 (16)	0.0285 (6)
H8A	0.293165	−0.279801	0.297314	0.034*
C9	0.20265 (18)	−0.21149 (10)	0.13689 (16)	0.0312 (6)
H9A	0.158382	−0.214285	0.083965	0.037*
C10	0.24715 (19)	−0.16283 (10)	0.15839 (16)	0.0321 (6)
H10A	0.234054	−0.133326	0.120599	0.039*
C11	0.66538 (17)	0.02862 (10)	0.44138 (16)	0.0282 (5)
C12	0.76755 (18)	0.02307 (12)	0.4610 (2)	0.0425 (8)
H12A	0.789762	0.000796	0.512798	0.051*
C13	0.7859 (2)	−0.00773 (13)	0.3884 (2)	0.0528 (9)
H13A	0.740822	−0.037116	0.371754	0.063*
H13B	0.776535	0.016943	0.340030	0.063*
C14	0.8805 (3)	−0.03180 (18)	0.4070 (3)	0.0876 (14)
H14A	0.926115	−0.002570	0.421631	0.105*
H14B	0.891000	−0.056089	0.455930	0.105*
C15	0.8930 (3)	−0.0626 (2)	0.3341 (4)	0.118 (2)
H15A	0.954623	−0.077443	0.348547	0.176*
H15B	0.848697	−0.091995	0.320168	0.176*
H15C	0.883796	−0.038499	0.285884	0.176*
C16	0.8157 (2)	0.07828 (14)	0.4772 (2)	0.0513 (9)
H16A	0.881962	0.072323	0.489996	0.062*
H16B	0.796423	0.099665	0.424951	0.062*
C17	0.7975 (2)	0.11175 (15)	0.5487 (2)	0.0560 (9)
H17A	0.827361	0.147222	0.550570	0.067*
H17B	0.731291	0.118126	0.535769	0.067*
C18	0.8300 (3)	0.08640 (15)	0.6328 (2)	0.0615 (10)
H18A	0.816018	0.110003	0.674515	0.092*
H18B	0.799605	0.051669	0.632192	0.092*
H18C	0.895834	0.080814	0.647017	0.092*
C19	0.19550 (17)	0.08849 (10)	0.31871 (16)	0.0301 (6)
C20	0.10100 (19)	0.07779 (12)	0.25961 (19)	0.0401 (7)
H20A	0.081993	0.110313	0.223508	0.048*
C21	0.1014 (2)	0.02966 (13)	0.2023 (2)	0.0577 (10)
H21A	0.118734	−0.002953	0.237308	0.069*
H21B	0.038868	0.024131	0.165440	0.069*
C22	0.1644 (3)	0.03546 (17)	0.1486 (3)	0.0724 (12)
H22A	0.227979	0.036131	0.184655	0.087*
H22B	0.152044	0.069987	0.117808	0.087*
C23	0.1523 (4)	−0.0111 (2)	0.0858 (3)	0.126 (2)
H23A	0.194123	−0.006373	0.051678	0.190*
H23B	0.165462	−0.045306	0.116269	0.190*
H23C	0.089606	−0.011484	0.049491	0.190*
C24	0.0340 (2)	0.07022 (16)	0.3103 (3)	0.0633 (11)
H24A	−0.026378	0.061895	0.271366	0.076*
H24B	0.053248	0.038652	0.347409	0.076*
C25	0.0242 (3)	0.1179 (2)	0.3635 (3)	0.0760 (13)
H25A	0.084272	0.126160	0.402993	0.091*
H25B	−0.017202	0.107905	0.396983	0.091*
C26	−0.0123 (3)	0.1681 (2)	0.3132 (3)	0.1008 (18)
H26A	−0.016918	0.197277	0.351261	0.151*
H26B	0.029077	0.178857	0.280865	0.151*
H26C	−0.072505	0.160582	0.274849	0.151*
C27	0.30476 (19)	0.16816 (11)	0.53028 (17)	0.0328 (6)
C28	0.2786 (2)	0.20112 (12)	0.59724 (19)	0.0419 (7)
H28A	0.240145	0.178073	0.622636	0.050*
C29	0.2235 (3)	0.25121 (14)	0.5597 (2)	0.0584 (10)
H29A	0.208932	0.271221	0.605588	0.070*
H29B	0.262539	0.274759	0.536712	0.070*
C30	0.1371 (3)	0.24126 (17)	0.4925 (3)	0.0712 (12)
H30A	0.099258	0.215818	0.513727	0.085*
H30B	0.151462	0.224048	0.444275	0.085*
C31	0.0822 (3)	0.2925 (2)	0.4625 (3)	0.0963 (17)
H31A	0.026549	0.283378	0.418595	0.144*
H31B	0.066400	0.309337	0.509587	0.144*
H31C	0.118642	0.317572	0.440084	0.144*
C32	0.3641 (3)	0.21654 (15)	0.6658 (2)	0.0565 (9)
H32A	0.400334	0.241033	0.641156	0.068*
H32B	0.345453	0.237195	0.708919	0.068*
C33	0.4258 (3)	0.17100 (18)	0.7094 (3)	0.0713 (12)
H33A	0.442714	0.149080	0.666599	0.086*
H33B	0.482235	0.186635	0.746575	0.086*
C34	0.3852 (3)	0.13587 (19)	0.7588 (3)	0.0934 (15)
H34A	0.428567	0.107625	0.784890	0.140*
H34B	0.369595	0.156979	0.802389	0.140*
H34C	0.330022	0.119374	0.722307	0.140*
C35	0.41954 (18)	0.13741 (10)	0.20589 (15)	0.0280 (5)
C36	0.4165 (2)	0.15615 (13)	0.11807 (17)	0.0421 (7)
H36A	0.472735	0.142752	0.105819	0.051*
C37	0.4179 (3)	0.21671 (15)	0.1150 (2)	0.0649 (11)
H37A	0.364768	0.230973	0.130506	0.078*
H37B	0.412537	0.228349	0.056962	0.078*
C38	0.5049 (3)	0.24039 (15)	0.1738 (3)	0.0756 (12)
H38A	0.510225	0.228365	0.231670	0.091*
H38B	0.557783	0.226012	0.158072	0.091*
C39	0.5081 (5)	0.30118 (19)	0.1724 (4)	0.122 (2)
H39A	0.565231	0.313669	0.211288	0.184*
H39B	0.504417	0.313467	0.115690	0.184*
H39C	0.456813	0.315823	0.189360	0.184*
C40	0.3354 (3)	0.1307 (3)	0.0548 (2)	0.0878 (16)
H40A	0.322482	0.096110	0.078645	0.105*	0.5
H40B	0.282298	0.154337	0.049985	0.105*	0.5
H40C	0.282606	0.138319	0.075882	0.105*	0.5
H40D	0.326046	0.152174	0.003068	0.105*	0.5
C41	0.3409 (5)	0.1195 (3)	−0.0330 (4)	0.0485 (16)	0.5
H41A	0.397254	0.098945	−0.028637	0.058*	0.5
H41B	0.346529	0.154403	−0.059811	0.058*	0.5
C41A	0.3269 (6)	0.0849 (3)	0.0324 (5)	0.073 (3)	0.5
H41C	0.320141	0.062617	0.079523	0.088*	0.5
H41D	0.383621	0.073485	0.020433	0.088*	0.5
C42	0.2615 (8)	0.0888 (4)	−0.0906 (5)	0.066 (3)	0.5
H42A	0.272094	0.083838	−0.145403	0.100*	0.5
H42B	0.256111	0.053503	−0.066138	0.100*	0.5
H42C	0.205222	0.109140	−0.097413	0.100*	0.5
C42A	0.2457 (8)	0.0722 (4)	−0.0459 (6)	0.093 (4)	0.5
H42D	0.245282	0.033645	−0.058603	0.140*	0.5
H42E	0.188578	0.081983	−0.034603	0.140*	0.5
H42F	0.252268	0.092887	−0.093888	0.140*	0.5
C43	0.53552 (17)	0.21204 (9)	0.45572 (15)	0.0251 (5)
C44	0.60180 (18)	0.25929 (10)	0.47594 (17)	0.0320 (6)
H44A	0.648795	0.251791	0.530186	0.038*
C45	0.6491 (2)	0.26518 (12)	0.4075 (2)	0.0441 (7)
H45A	0.602763	0.273381	0.353999	0.053*
H45B	0.691240	0.296170	0.421289	0.053*
C46	0.7017 (2)	0.21606 (15)	0.3954 (3)	0.0595 (9)
H46A	0.658977	0.185679	0.376887	0.071*
H46B	0.744981	0.206055	0.449764	0.071*
C47	0.7541 (3)	0.2248 (2)	0.3314 (3)	0.0889 (15)
H47A	0.786907	0.191746	0.326082	0.133*
H47B	0.711540	0.233865	0.277118	0.133*
H47C	0.797577	0.254248	0.350022	0.133*
C48	0.5519 (2)	0.31122 (11)	0.48506 (19)	0.0404 (7)
H48A	0.596081	0.341254	0.496558	0.049*
H48B	0.505883	0.318888	0.431153	0.049*
C49	0.5053 (2)	0.30972 (13)	0.55328 (19)	0.0452 (8)
H49A	0.551683	0.304715	0.607834	0.054*
H49B	0.463998	0.278273	0.544057	0.054*
C50	0.4507 (2)	0.36047 (14)	0.5573 (2)	0.0591 (10)
H50A	0.422173	0.356987	0.602682	0.089*
H50B	0.491244	0.391730	0.567845	0.089*
H50C	0.403484	0.365265	0.504013	0.089*
O12A	0.7001 (11)	0.0768 (6)	−0.0009 (6)	0.127 (4)	0.323 (5)
N3A	0.663 (2)	0.0617 (16)	0.1088 (10)	0.098 (3)	0.323 (5)
C51A	0.7370 (11)	0.0824 (7)	0.0915 (9)	0.106 (3)	0.323 (5)
H51A	0.793023	0.095862	0.126224	0.127*	0.323 (5)
C52A	0.6517 (15)	0.0505 (11)	0.1869 (10)	0.137 (5)	0.323 (5)
H52A	0.590811	0.035733	0.180015	0.205*	0.323 (5)
H52B	0.697430	0.024194	0.215885	0.205*	0.323 (5)
H52C	0.659016	0.083691	0.219889	0.205*	0.323 (5)
C53A	0.5946 (10)	0.0378 (7)	0.0400 (9)	0.095 (3)	0.323 (5)
H53A	0.544486	0.024292	0.059831	0.142*	0.323 (5)
H53B	0.571430	0.064980	−0.003558	0.142*	0.323 (5)
H53C	0.621412	0.007988	0.016778	0.142*	0.323 (5)
O12B	0.6110 (6)	0.0416 (3)	−0.0224 (4)	0.136 (2)	0.677 (5)
N3B	0.6592 (10)	0.0667 (7)	0.1195 (5)	0.091 (2)	0.677 (5)
C51B	0.6636 (8)	0.0736 (4)	0.0433 (5)	0.126 (2)	0.677 (5)
H51B	0.702638	0.100355	0.031979	0.151*	0.677 (5)
C52B	0.7001 (6)	0.1019 (3)	0.1887 (5)	0.111 (3)	0.677 (5)
H52D	0.687473	0.088319	0.239392	0.167*	0.677 (5)
H52E	0.765946	0.103121	0.197409	0.167*	0.677 (5)
H52F	0.674730	0.138126	0.176239	0.167*	0.677 (5)
C53B	0.6066 (5)	0.0241 (3)	0.1409 (5)	0.092 (2)	0.677 (5)
H53D	0.612082	0.025729	0.200888	0.139*	0.677 (5)
H53E	0.542738	0.028244	0.108770	0.139*	0.677 (5)
H53F	0.629250	−0.010687	0.127717	0.139*	0.677 (5)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Zn1	0.02350 (15)	0.01457 (14)	0.02787 (15)	−0.00060 (10)	0.00636 (12)	0.00003 (11)
Zn2	0.02612 (15)	0.02010 (15)	0.02974 (16)	0.00008 (11)	0.00784 (12)	0.00523 (11)
Zn3	0.02373 (15)	0.01523 (14)	0.02422 (15)	0.00167 (10)	0.00404 (11)	0.00188 (10)
O1	0.0218 (9)	0.0177 (8)	0.0252 (9)	−0.0021 (6)	0.0051 (7)	−0.0005 (7)
O2	0.0236 (9)	0.0281 (10)	0.0426 (11)	0.0000 (7)	0.0053 (8)	0.0145 (8)
O3	0.0235 (9)	0.0224 (9)	0.0315 (9)	0.0006 (7)	0.0075 (7)	0.0063 (7)
O4	0.0331 (10)	0.0255 (9)	0.0409 (11)	−0.0049 (8)	−0.0031 (8)	0.0086 (8)
O5	0.0255 (9)	0.0230 (9)	0.0452 (11)	−0.0021 (7)	0.0047 (8)	0.0046 (8)
O6	0.0530 (12)	0.0264 (10)	0.0442 (12)	0.0041 (9)	0.0272 (10)	0.0041 (8)
O7	0.0385 (10)	0.0254 (9)	0.0303 (10)	0.0038 (8)	0.0133 (8)	0.0017 (7)
O8	0.0369 (10)	0.0289 (10)	0.0301 (10)	0.0070 (8)	0.0110 (8)	0.0054 (8)
O9	0.0343 (10)	0.0347 (10)	0.0264 (9)	0.0064 (8)	0.0058 (8)	−0.0008 (8)
O10	0.0268 (9)	0.0221 (9)	0.0256 (9)	−0.0027 (7)	0.0013 (7)	0.0049 (7)
O11	0.0338 (10)	0.0233 (9)	0.0267 (9)	−0.0044 (7)	−0.0005 (8)	0.0057 (7)
N1	0.0251 (11)	0.0171 (10)	0.0283 (11)	−0.0018 (8)	0.0043 (9)	−0.0016 (8)
N2	0.0278 (11)	0.0167 (10)	0.0276 (11)	−0.0017 (8)	0.0023 (9)	−0.0012 (8)
C1	0.0316 (13)	0.0225 (12)	0.0226 (12)	−0.0022 (10)	0.0038 (10)	−0.0028 (10)
C2	0.0289 (13)	0.0189 (12)	0.0248 (12)	−0.0009 (10)	0.0051 (10)	0.0023 (9)
C3	0.0258 (12)	0.0158 (11)	0.0275 (13)	−0.0007 (9)	0.0032 (10)	0.0002 (9)
C4	0.0403 (15)	0.0245 (13)	0.0249 (13)	−0.0059 (11)	0.0043 (11)	−0.0021 (10)
C5	0.0363 (14)	0.0225 (13)	0.0287 (14)	−0.0045 (10)	0.0069 (11)	0.0043 (10)
C6	0.0272 (13)	0.0183 (12)	0.0256 (12)	−0.0029 (9)	0.0053 (10)	−0.0029 (9)
C7	0.0329 (14)	0.0206 (12)	0.0254 (13)	−0.0037 (10)	−0.0011 (11)	0.0010 (10)
C8	0.0328 (14)	0.0181 (12)	0.0297 (13)	−0.0007 (10)	0.0015 (11)	0.0050 (10)
C9	0.0353 (14)	0.0228 (13)	0.0268 (13)	−0.0024 (11)	−0.0049 (11)	0.0010 (10)
C10	0.0421 (15)	0.0177 (12)	0.0291 (14)	−0.0023 (11)	−0.0018 (12)	0.0032 (10)
C11	0.0248 (13)	0.0255 (13)	0.0323 (14)	−0.0001 (10)	0.0050 (11)	0.0061 (11)
C12	0.0238 (14)	0.0456 (18)	0.0568 (19)	0.0037 (12)	0.0095 (13)	0.0279 (15)
C13	0.0364 (17)	0.0443 (19)	0.086 (3)	0.0091 (14)	0.0299 (17)	0.0237 (18)
C14	0.047 (2)	0.069 (3)	0.156 (4)	0.016 (2)	0.043 (3)	0.010 (3)
C15	0.068 (3)	0.081 (3)	0.221 (6)	0.002 (2)	0.070 (4)	−0.040 (3)
C16	0.0295 (16)	0.056 (2)	0.065 (2)	−0.0080 (14)	0.0084 (15)	0.0231 (17)
C17	0.0400 (18)	0.055 (2)	0.065 (2)	−0.0052 (15)	0.0032 (17)	0.0070 (18)
C18	0.054 (2)	0.055 (2)	0.071 (3)	−0.0016 (17)	0.0123 (19)	0.0092 (19)
C19	0.0286 (14)	0.0274 (14)	0.0328 (14)	−0.0005 (11)	0.0064 (11)	0.0025 (11)
C20	0.0304 (15)	0.0348 (16)	0.0466 (18)	−0.0060 (12)	−0.0025 (13)	0.0102 (13)
C21	0.056 (2)	0.0318 (17)	0.062 (2)	−0.0060 (15)	−0.0199 (18)	0.0015 (15)
C22	0.065 (3)	0.072 (3)	0.067 (3)	0.016 (2)	−0.002 (2)	−0.023 (2)
C23	0.115 (4)	0.127 (4)	0.106 (4)	0.040 (3)	−0.019 (3)	−0.067 (4)
C24	0.0320 (17)	0.079 (3)	0.074 (3)	−0.0139 (17)	0.0068 (17)	0.019 (2)
C25	0.043 (2)	0.118 (4)	0.075 (3)	0.009 (2)	0.030 (2)	0.016 (3)
C26	0.080 (3)	0.124 (4)	0.094 (4)	0.055 (3)	0.017 (3)	−0.009 (3)
C27	0.0356 (15)	0.0319 (15)	0.0323 (14)	0.0080 (11)	0.0119 (12)	0.0024 (11)
C28	0.0556 (19)	0.0365 (16)	0.0439 (17)	0.0098 (14)	0.0305 (15)	0.0027 (13)
C29	0.082 (3)	0.0453 (19)	0.063 (2)	0.0244 (18)	0.045 (2)	0.0034 (16)
C30	0.065 (3)	0.075 (3)	0.082 (3)	0.032 (2)	0.033 (2)	0.014 (2)
C31	0.095 (3)	0.098 (4)	0.107 (4)	0.059 (3)	0.047 (3)	0.032 (3)
C32	0.071 (2)	0.061 (2)	0.0439 (19)	−0.0017 (18)	0.0271 (18)	−0.0114 (16)
C33	0.059 (2)	0.088 (3)	0.061 (2)	0.014 (2)	0.008 (2)	−0.025 (2)
C34	0.094 (4)	0.066 (3)	0.110 (4)	0.015 (3)	0.013 (3)	0.012 (3)
C35	0.0338 (14)	0.0231 (13)	0.0239 (13)	−0.0023 (11)	0.0035 (11)	−0.0015 (10)
C36	0.0478 (18)	0.0548 (19)	0.0241 (14)	0.0140 (15)	0.0108 (13)	0.0074 (13)
C37	0.084 (3)	0.066 (2)	0.050 (2)	0.024 (2)	0.027 (2)	0.0350 (19)
C38	0.107 (4)	0.046 (2)	0.080 (3)	0.002 (2)	0.036 (3)	0.023 (2)
C39	0.181 (6)	0.059 (3)	0.132 (5)	−0.001 (3)	0.053 (5)	0.045 (3)
C40	0.061 (3)	0.170 (5)	0.0292 (19)	−0.001 (3)	0.0077 (18)	−0.020 (3)
C41	0.064 (4)	0.056 (4)	0.025 (3)	0.015 (3)	0.011 (3)	0.000 (3)
C41A	0.076 (6)	0.064 (5)	0.062 (5)	0.016 (4)	−0.011 (4)	−0.025 (4)
C42	0.090 (6)	0.064 (6)	0.035 (4)	0.012 (5)	0.001 (5)	−0.008 (4)
C42A	0.105 (8)	0.070 (7)	0.073 (7)	0.027 (6)	−0.026 (7)	−0.035 (6)
C43	0.0285 (13)	0.0193 (12)	0.0282 (13)	−0.0018 (10)	0.0089 (11)	−0.0019 (10)
C44	0.0331 (14)	0.0257 (13)	0.0334 (14)	−0.0079 (11)	0.0034 (12)	0.0026 (11)
C45	0.0460 (18)	0.0343 (16)	0.0544 (19)	−0.0138 (13)	0.0181 (15)	0.0047 (14)
C46	0.055 (2)	0.055 (2)	0.080 (3)	−0.0033 (17)	0.039 (2)	0.0072 (19)
C47	0.086 (3)	0.088 (3)	0.119 (4)	−0.009 (3)	0.071 (3)	−0.004 (3)
C48	0.0453 (17)	0.0226 (14)	0.0452 (17)	−0.0075 (12)	−0.0004 (14)	−0.0013 (12)
C49	0.0523 (19)	0.0396 (17)	0.0359 (16)	0.0057 (14)	0.0002 (14)	−0.0093 (13)
C50	0.059 (2)	0.053 (2)	0.052 (2)	0.0137 (17)	−0.0067 (17)	−0.0188 (17)
O12A	0.182 (10)	0.159 (9)	0.058 (4)	0.050 (8)	0.064 (5)	0.018 (6)
N3A	0.111 (5)	0.137 (6)	0.058 (4)	0.040 (5)	0.043 (4)	0.018 (5)
C51A	0.113 (6)	0.139 (7)	0.072 (5)	0.017 (5)	0.035 (4)	0.002 (5)
C52A	0.161 (10)	0.195 (11)	0.067 (5)	0.029 (9)	0.053 (6)	0.026 (8)
C53A	0.099 (7)	0.121 (9)	0.071 (5)	0.030 (6)	0.036 (5)	0.034 (6)
O12B	0.187 (6)	0.163 (6)	0.070 (3)	0.030 (5)	0.052 (4)	0.033 (3)
N3B	0.092 (4)	0.123 (5)	0.067 (3)	0.037 (3)	0.037 (3)	0.032 (3)
C51B	0.144 (6)	0.157 (5)	0.079 (3)	0.050 (4)	0.037 (4)	0.044 (3)
C52B	0.128 (6)	0.099 (5)	0.091 (4)	−0.016 (4)	0.007 (4)	0.043 (3)
C53B	0.094 (5)	0.099 (5)	0.096 (5)	0.007 (3)	0.045 (4)	−0.030 (4)

Geometric parameters (Å, º)

Zn1—O1	1.9367 (16)	C28—C32	1.523 (5)
Zn1—O2	1.9623 (17)	C29—H29A	0.9900
Zn1—O8	1.9459 (17)	C29—H29B	0.9900
Zn1—N1	2.0431 (19)	C29—C30	1.493 (6)
Zn2—O1	1.9474 (16)	C30—H30A	0.9900
Zn2—O3^i	1.9785 (16)	C30—H30B	0.9900
Zn2—O4	1.9576 (18)	C30—C31	1.529 (5)
Zn2—O6	1.9383 (19)	C31—H31A	0.9800
Zn3—O1	2.2344 (16)	C31—H31B	0.9800
Zn3—O5	2.0845 (17)	C31—H31C	0.9800
Zn3—O7	2.1559 (17)	C32—H32A	0.9900
Zn3—O9	2.0881 (18)	C32—H32B	0.9900
Zn3—O10	2.0266 (16)	C32—C33	1.520 (5)
Zn3—N2^ii	2.1291 (19)	C33—H33A	0.9900
O2—C11	1.258 (3)	C33—H33B	0.9900
O3—C11	1.263 (3)	C33—C34	1.457 (6)
O4—C19	1.271 (3)	C34—H34A	0.9800
O5—C19	1.245 (3)	C34—H34B	0.9800
O6—C27	1.278 (3)	C34—H34C	0.9800
O7—C27	1.237 (3)	C35—C36	1.524 (4)
O8—C35	1.271 (3)	C36—H36A	1.0000
O9—C35	1.239 (3)	C36—C37	1.506 (5)
O10—C43	1.267 (3)	C36—C40	1.520 (5)
O11—C43	1.252 (3)	C37—H37A	0.9900
Zn2—Zn3	3.1501 (4)	C37—H37B	0.9900
O1—H1	0.855 (17)	C37—C38	1.531 (6)
N1—C1	1.342 (3)	C38—H38A	0.9900
N1—C5	1.338 (3)	C38—H38B	0.9900
N2—C8	1.342 (3)	C38—C39	1.512 (6)
N2—C9	1.330 (3)	C39—H39A	0.9800
C1—H1A	0.9500	C39—H39B	0.9800
C1—C2	1.374 (3)	C39—H39C	0.9800
C2—H2A	0.9500	C40—H40A	0.9900
C2—C3	1.386 (3)	C40—H40B	0.9900
C3—C4	1.394 (3)	C40—H40C	0.9900
C3—C6	1.492 (3)	C40—H40D	0.9900
C4—H4A	0.9500	C40—C41	1.517 (6)
C4—C5	1.380 (3)	C40—C41A	1.193 (9)
C5—H5A	0.9500	C41—H41A	0.9900
C6—C7	1.389 (3)	C41—H41B	0.9900
C6—C10	1.384 (3)	C41—C42	1.525 (12)
C7—H7A	0.9500	C41A—H41C	0.9900
C7—C8	1.379 (3)	C41A—H41D	0.9900
C8—H8A	0.9500	C41A—C42A	1.558 (12)
C9—H9A	0.9500	C42—H42A	0.9800
C9—C10	1.385 (3)	C42—H42B	0.9800
C10—H10A	0.9500	C42—H42C	0.9800
C11—C12	1.515 (4)	C42A—H42D	0.9800
C12—H12A	1.0000	C42A—H42E	0.9800
C12—C13	1.526 (5)	C42A—H42F	0.9800
C12—C16	1.545 (4)	C43—C44	1.527 (3)
C13—H13A	0.9900	C44—H44A	1.0000
C13—H13B	0.9900	C44—C45	1.525 (4)
C13—C14	1.519 (5)	C44—C48	1.531 (4)
C14—H14A	0.9900	C45—H45A	0.9900
C14—H14B	0.9900	C45—H45B	0.9900
C14—C15	1.494 (7)	C45—C46	1.509 (5)
C15—H15A	0.9800	C46—H46A	0.9900
C15—H15B	0.9800	C46—H46B	0.9900
C15—H15C	0.9800	C46—C47	1.524 (5)
C16—H16A	0.9900	C47—H47A	0.9800
C16—H16B	0.9900	C47—H47B	0.9800
C16—C17	1.543 (5)	C47—H47C	0.9800
C17—H17A	0.9900	C48—H48A	0.9900
C17—H17B	0.9900	C48—H48B	0.9900
C17—C18	1.487 (5)	C48—C49	1.508 (4)
C18—H18A	0.9800	C49—H49A	0.9900
C18—H18B	0.9800	C49—H49B	0.9900
C18—H18C	0.9800	C49—C50	1.527 (4)
C19—C20	1.526 (4)	C50—H50A	0.9800
C20—H20A	1.0000	C50—H50B	0.9800
C20—C21	1.532 (5)	C50—H50C	0.9800
C20—C24	1.519 (5)	O12A—C51A	1.487 (16)
C21—H21A	0.9900	N3A—C51A	1.357 (17)
C21—H21B	0.9900	N3A—C52A	1.389 (13)
C21—C22	1.501 (6)	N3A—C53A	1.440 (15)
C22—H22A	0.9900	C51A—H51A	0.9500
C22—H22B	0.9900	C52A—H52A	0.9800
C22—C23	1.536 (6)	C52A—H52B	0.9800
C23—H23A	0.9800	C52A—H52C	0.9800
C23—H23B	0.9800	C53A—H53A	0.9800
C23—H23C	0.9800	C53A—H53B	0.9800
C24—H24A	0.9900	C53A—H53C	0.9800
C24—H24B	0.9900	O12B—C51B	1.406 (12)
C24—C25	1.512 (6)	N3B—C51B	1.304 (10)
C25—H25A	0.9900	N3B—C52B	1.440 (10)
C25—H25B	0.9900	N3B—C53B	1.436 (10)
C25—C26	1.519 (6)	C51B—H51B	0.9500
C26—H26A	0.9800	C52B—H52D	0.9800
C26—H26B	0.9800	C52B—H52E	0.9800
C26—H26C	0.9800	C52B—H52F	0.9800
C27—C28	1.528 (4)	C53B—H53D	0.9800
C28—H28A	1.0000	C53B—H53E	0.9800
C28—C29	1.534 (4)	C53B—H53F	0.9800
O1—Zn1—O8	116.43 (7)	C32—C28—C27	109.5 (2)
O1—Zn1—O2	116.21 (8)	C32—C28—H28A	108.3
O8—Zn1—O2	100.59 (8)	C32—C28—C29	111.0 (3)
O1—Zn1—N1	109.47 (8)	C28—C29—H29A	108.3
O8—Zn1—N1	102.19 (8)	C28—C29—H29B	108.3
O2—Zn1—N1	110.87 (8)	H29A—C29—H29B	107.4
O6—Zn2—O1	112.62 (8)	C30—C29—C28	116.1 (3)
O6—Zn2—O4	110.54 (9)	C30—C29—H29A	108.3
O1—Zn2—O4	108.21 (8)	C30—C29—H29B	108.3
O6—Zn2—O3^i	105.61 (8)	C29—C30—H30A	108.9
O1—Zn2—O3^i	111.73 (7)	C29—C30—H30B	108.9
O4—Zn2—O3^i	108.05 (7)	C29—C30—C31	113.3 (4)
O10—Zn3—O5	175.21 (7)	H30A—C30—H30B	107.7
O10—Zn3—O9	93.97 (7)	C31—C30—H30A	108.9
O5—Zn3—O9	85.30 (7)	C31—C30—H30B	108.9
O10—Zn3—N2^ii	88.78 (7)	C30—C31—H31A	109.5
O5—Zn3—N2^ii	86.51 (7)	C30—C31—H31B	109.5
O9—Zn3—N2^ii	91.18 (7)	C30—C31—H31C	109.5
O10—Zn3—O7	89.95 (7)	H31A—C31—H31B	109.5
O5—Zn3—O7	90.61 (7)	H31A—C31—H31C	109.5
O9—Zn3—O7	175.51 (7)	H31B—C31—H31C	109.5
N2^ii—Zn3—O7	86.71 (7)	C28—C32—H32A	108.0
O10—Zn3—O1	89.15 (6)	C28—C32—H32B	108.0
O5—Zn3—O1	95.63 (6)	H32A—C32—H32B	107.2
O9—Zn3—O1	95.37 (6)	C33—C32—C28	117.2 (3)
N2^ii—Zn3—O1	173.25 (7)	C33—C32—H32A	108.0
O7—Zn3—O1	86.87 (6)	C33—C32—H32B	108.0
O1—Zn2—Zn3	44.68 (5)	C32—C33—H33A	108.7
O3^i—Zn2—Zn3	156.31 (5)	C32—C33—H33B	108.7
O4—Zn2—Zn3	85.82 (5)	H33A—C33—H33B	107.6
O6—Zn2—Zn3	86.34 (6)	C34—C33—C32	114.0 (4)
O1—Zn3—Zn2	37.80 (4)	C34—C33—H33A	108.7
O5—Zn3—Zn2	64.76 (5)	C34—C33—H33B	108.7
O7—Zn3—Zn2	67.34 (5)	C33—C34—H34A	109.5
O9—Zn3—Zn2	112.32 (5)	C33—C34—H34B	109.5
O10—Zn3—Zn2	119.76 (5)	C33—C34—H34C	109.5
N2^ii—Zn3—Zn2	139.88 (6)	H34A—C34—H34B	109.5
Zn1—O1—Zn2	127.58 (9)	H34A—C34—H34C	109.5
Zn1—O1—Zn3	110.32 (7)	H34B—C34—H34C	109.5
Zn1—O1—H1	106.2 (19)	O8—C35—C36	116.2 (2)
Zn2—O1—Zn3	97.52 (7)	O9—C35—O8	125.0 (2)
Zn2—O1—H1	116.2 (19)	O9—C35—C36	118.7 (2)
Zn3—O1—H1	92.7 (19)	C35—C36—H36A	107.7
C11—O2—Zn1	121.10 (16)	C37—C36—C35	110.0 (2)
C11—O3—Zn2^i	128.38 (16)	C37—C36—H36A	107.7
C19—O4—Zn2	115.80 (17)	C37—C36—C40	114.2 (3)
C19—O5—Zn3	139.34 (17)	C40—C36—C35	109.4 (3)
C27—O6—Zn2	120.87 (17)	C40—C36—H36A	107.7
C27—O7—Zn3	136.84 (18)	C36—C37—H37A	109.1
C35—O8—Zn1	124.97 (17)	C36—C37—H37B	109.1
C35—O9—Zn3	137.54 (17)	C36—C37—C38	112.4 (3)
C43—O10—Zn3	126.96 (15)	H37A—C37—H37B	107.9
C1—N1—Zn1	120.89 (16)	C38—C37—H37A	109.1
C5—N1—Zn1	121.36 (16)	C38—C37—H37B	109.1
C5—N1—C1	117.7 (2)	C37—C38—H38A	108.8
C8—N2—Zn3^iii	124.24 (16)	C37—C38—H38B	108.8
C9—N2—Zn3^iii	118.58 (16)	H38A—C38—H38B	107.7
C9—N2—C8	117.2 (2)	C39—C38—C37	113.6 (4)
N1—C1—H1A	118.5	C39—C38—H38A	108.8
N1—C1—C2	122.9 (2)	C39—C38—H38B	108.8
C2—C1—H1A	118.5	C38—C39—H39A	109.5
C1—C2—H2A	120.2	C38—C39—H39B	109.5
C1—C2—C3	119.6 (2)	C38—C39—H39C	109.5
C3—C2—H2A	120.2	H39A—C39—H39B	109.5
C2—C3—C4	117.7 (2)	H39A—C39—H39C	109.5
C2—C3—C6	121.0 (2)	H39B—C39—H39C	109.5
C4—C3—C6	121.3 (2)	C36—C40—H40A	107.6
C3—C4—H4A	120.4	C36—C40—H40B	107.6
C5—C4—C3	119.2 (2)	C36—C40—H40C	105.4
C5—C4—H4A	120.4	C36—C40—H40D	105.4
N1—C5—C4	122.9 (2)	H40A—C40—H40B	107.0
N1—C5—H5A	118.5	H40C—C40—H40D	106.0
C4—C5—H5A	118.5	C41—C40—C36	119.0 (4)
C7—C6—C3	121.7 (2)	C41—C40—H40A	107.6
C10—C6—C3	120.4 (2)	C41—C40—H40B	107.6
C10—C6—C7	117.9 (2)	C41A—C40—C36	127.5 (6)
C6—C7—H7A	120.4	C41A—C40—H40C	105.4
C8—C7—C6	119.1 (2)	C41A—C40—H40D	105.4
C8—C7—H7A	120.4	C40—C41—H41A	108.2
N2—C8—C7	123.3 (2)	C40—C41—H41B	108.2
N2—C8—H8A	118.4	C40—C41—C42	116.4 (6)
C7—C8—H8A	118.4	H41A—C41—H41B	107.3
N2—C9—H9A	118.2	C42—C41—H41A	108.2
N2—C9—C10	123.5 (2)	C42—C41—H41B	108.2
C10—C9—H9A	118.2	C40—C41A—H41C	108.2
C6—C10—C9	119.1 (2)	C40—C41A—H41D	108.2
C6—C10—H10A	120.5	C40—C41A—C42A	116.5 (7)
C9—C10—H10A	120.5	H41C—C41A—H41D	107.3
O2—C11—O3	121.9 (2)	C42A—C41A—H41C	108.2
O2—C11—C12	117.5 (2)	C42A—C41A—H41D	108.2
O3—C11—C12	120.5 (2)	C41—C42—H42A	109.5
C11—C12—H12A	108.2	C41—C42—H42B	109.5
C11—C12—C13	106.9 (3)	C41—C42—H42C	109.5
C11—C12—C16	111.8 (2)	H42A—C42—H42B	109.5
C13—C12—H12A	108.2	H42A—C42—H42C	109.5
C13—C12—C16	113.3 (3)	H42B—C42—H42C	109.5
C16—C12—H12A	108.2	C41A—C42A—H42D	109.5
C12—C13—H13A	108.6	C41A—C42A—H42E	109.5
C12—C13—H13B	108.6	C41A—C42A—H42F	109.5
H13A—C13—H13B	107.6	H42D—C42A—H42E	109.5
C14—C13—C12	114.7 (3)	H42D—C42A—H42F	109.5
C14—C13—H13A	108.6	H42E—C42A—H42F	109.5
C14—C13—H13B	108.6	O10—C43—C44	116.1 (2)
C13—C14—H14A	109.2	O11—C43—O10	124.8 (2)
C13—C14—H14B	109.2	O11—C43—C44	119.1 (2)
H14A—C14—H14B	107.9	C43—C44—H44A	108.6
C15—C14—C13	111.9 (4)	C43—C44—C48	110.4 (2)
C15—C14—H14A	109.2	C45—C44—C43	109.8 (2)
C15—C14—H14B	109.2	C45—C44—H44A	108.6
C14—C15—H15A	109.5	C45—C44—C48	110.7 (2)
C14—C15—H15B	109.5	C48—C44—H44A	108.6
C14—C15—H15C	109.5	C44—C45—H45A	108.7
H15A—C15—H15B	109.5	C44—C45—H45B	108.7
H15A—C15—H15C	109.5	H45A—C45—H45B	107.6
H15B—C15—H15C	109.5	C46—C45—C44	114.2 (3)
C12—C16—H16A	108.4	C46—C45—H45A	108.7
C12—C16—H16B	108.4	C46—C45—H45B	108.7
H16A—C16—H16B	107.5	C45—C46—H46A	109.0
C17—C16—C12	115.5 (3)	C45—C46—H46B	109.0
C17—C16—H16A	108.4	C45—C46—C47	112.9 (3)
C17—C16—H16B	108.4	H46A—C46—H46B	107.8
C16—C17—H17A	108.6	C47—C46—H46A	109.0
C16—C17—H17B	108.6	C47—C46—H46B	109.0
H17A—C17—H17B	107.6	C46—C47—H47A	109.5
C18—C17—C16	114.5 (3)	C46—C47—H47B	109.5
C18—C17—H17A	108.6	C46—C47—H47C	109.5
C18—C17—H17B	108.6	H47A—C47—H47B	109.5
C17—C18—H18A	109.5	H47A—C47—H47C	109.5
C17—C18—H18B	109.5	H47B—C47—H47C	109.5
C17—C18—H18C	109.5	C44—C48—H48A	108.7
H18A—C18—H18B	109.5	C44—C48—H48B	108.7
H18A—C18—H18C	109.5	H48A—C48—H48B	107.6
H18B—C18—H18C	109.5	C49—C48—C44	114.4 (2)
O4—C19—C20	117.2 (2)	C49—C48—H48A	108.7
O5—C19—O4	124.5 (2)	C49—C48—H48B	108.7
O5—C19—C20	118.3 (2)	C48—C49—H49A	108.9
C19—C20—H20A	107.9	C48—C49—H49B	108.9
C19—C20—C21	111.5 (3)	C48—C49—C50	113.5 (3)
C21—C20—H20A	107.9	H49A—C49—H49B	107.7
C24—C20—C19	109.4 (3)	C50—C49—H49A	108.9
C24—C20—H20A	107.9	C50—C49—H49B	108.9
C24—C20—C21	112.0 (3)	C49—C50—H50A	109.5
C20—C21—H21A	108.6	C49—C50—H50B	109.5
C20—C21—H21B	108.6	C49—C50—H50C	109.5
H21A—C21—H21B	107.6	H50A—C50—H50B	109.5
C22—C21—C20	114.5 (3)	H50A—C50—H50C	109.5
C22—C21—H21A	108.6	H50B—C50—H50C	109.5
C22—C21—H21B	108.6	C51A—N3A—C52A	127.7 (17)
C21—C22—H22A	109.4	C51A—N3A—C53A	116.8 (12)
C21—C22—H22B	109.4	C52A—N3A—C53A	114.2 (16)
C21—C22—C23	111.2 (4)	O12A—C51A—H51A	132.4
H22A—C22—H22B	108.0	N3A—C51A—O12A	95.2 (12)
C23—C22—H22A	109.4	N3A—C51A—H51A	132.4
C23—C22—H22B	109.4	N3A—C52A—H52A	109.5
C22—C23—H23A	109.5	N3A—C52A—H52B	109.5
C22—C23—H23B	109.5	N3A—C52A—H52C	109.5
C22—C23—H23C	109.5	H52A—C52A—H52B	109.5
H23A—C23—H23B	109.5	H52A—C52A—H52C	109.5
H23A—C23—H23C	109.5	H52B—C52A—H52C	109.5
H23B—C23—H23C	109.5	N3A—C53A—H53A	109.5
C20—C24—H24A	108.5	N3A—C53A—H53B	109.5
C20—C24—H24B	108.5	N3A—C53A—H53C	109.5
H24A—C24—H24B	107.5	H53A—C53A—H53B	109.5
C25—C24—C20	115.2 (3)	H53A—C53A—H53C	109.5
C25—C24—H24A	108.5	H53B—C53A—H53C	109.5
C25—C24—H24B	108.5	C51B—N3B—C52B	124.6 (9)
C24—C25—H25A	108.8	C51B—N3B—C53B	121.9 (9)
C24—C25—H25B	108.8	C53B—N3B—C52B	113.3 (7)
C24—C25—C26	113.7 (4)	O12B—C51B—H51B	119.8
H25A—C25—H25B	107.7	N3B—C51B—O12B	120.4 (10)
C26—C25—H25A	108.8	N3B—C51B—H51B	119.8
C26—C25—H25B	108.8	N3B—C52B—H52D	109.5
C25—C26—H26A	109.5	N3B—C52B—H52E	109.5
C25—C26—H26B	109.5	N3B—C52B—H52F	109.5
C25—C26—H26C	109.5	H52D—C52B—H52E	109.5
H26A—C26—H26B	109.5	H52D—C52B—H52F	109.5
H26A—C26—H26C	109.5	H52E—C52B—H52F	109.5
H26B—C26—H26C	109.5	N3B—C53B—H53D	109.5
O6—C27—C28	115.8 (2)	N3B—C53B—H53E	109.5
O7—C27—O6	125.2 (2)	N3B—C53B—H53F	109.5
O7—C27—C28	119.1 (2)	H53D—C53B—H53E	109.5
C27—C28—H28A	108.3	H53D—C53B—H53F	109.5
C27—C28—C29	111.5 (2)	H53E—C53B—H53F	109.5
C29—C28—H28A	108.3

Symmetry codes: (i) −x+1, −y, −z+1; (ii) −x+1/2, y+1/2, −z+1/2; (iii) −x+1/2, y−1/2, −z+1/2.

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O1—H1···O11	0.86 (2)	1.80 (2)	2.633 (2)	165 (3)