Three new Zn^II coordination polymers constructed from a semi-rigid tri­carb­oxy­lic acid: structural changes caused by flexibility and luminescence sensing for hexa­valent chromate anions

Coordination polymers (CPs) with specific structures and functional luminescence have been widely designed as sensors for detecting small mol­ecules and ions. In this study, with or without the help of an N-donor auxiliary linker, three new Zn^II CPs, namely, three-dimensional (3D) poly[[penta­aqua­bis­[μ₃-5-(4-car­b­oxy­benz­yloxy)isophthalato]bis­[μ₆-5-(4-carboxyl­atobenz­yloxy)isophthalato]di-μ₃-hydroxido-hexa­zinc(II)] trihydrate], {[Zn₆(C₁₆H₁₀O₇)₂(C₁₆H₉O₇)₂(OH)₂(H₂O)₅]·3H₂O}_n or {[Zn₆(μ₃-HL)₂(μ₆-L)₂(μ₃-OH)₂(H₂O)₅]·3H₂O}_n, (I), one-dimensional (1D) catena-poly[[[aqua­(1,10-phenanthroline)zinc(II)]-μ₂-5-(4-car­b­oxy­benz­yloxy)isophthalato] dihydrate], {[Zn(C₁₆H₁₀O₇)(C₁₂H₈N₂)(H₂O)]·2H₂O}_n or {[Zn(μ₂-HL)(phen)(H₂O)]·2H₂O}_n (phen is 1,10-phenanthroline), (II), and 3D poly[di­aqua­tetra­kis­(4,4′-bi­pyridine)­bis­[μ₆-5-(4-carboxyl­atobenz­yloxy)iso­phthal­ato]di-μ₃-formato-di-μ₃-hydroxido-penta­zinc(II)], [Zn₅(C₁₆H₉O₇)₂(HCOO)₂(OH)₂(C₁₀H₈N₂)₄(H₂O)₂]_n or [Zn₅(μ₄-L)₂(bpy)₄(μ₂-OH)₂(μ₃-HCOO)₂(H₂O)₂]_n (bpy is 4,4′-bi­pyridine), (III), have been constructed from the semi-rigid tri­­carb­oxy­lic acid 5-(4-carb­oxy­benz­yloxy)isophthalic acid (H₃L) under hydro­thermal conditions. CP (I) exhibits a twofold inter­penetrated 3D+3D→3D skeleton with a 3,5-conn topology constructed from triangular trinuclear [Zn₃(COO)₄(μ₃-OH)] clusters, in which the H₃L ligand adopts three different coordination modes. CP (II) exhibits a 1D infinite chain and stacking that gives a 3D structure mediated by hydrogen bonds and weak inter­actions. CP (III) is an inter­esting 3D 3,4,8-conn network including linear tetra­nuclear [Zn₄(μ₂-OH)₂(HCOO)₂(COO)₂] clusters with a new {4·6²}₂{4·6⁴·8}{4⁶·6¹⁹·8³} topological symbol. The influences of the flexible –CH₂–O– linker of the H₃L ligand and subtle environmental factors, such as solvent, pH value and auxiliary ligands, on the formation of the final structures are also discussed. The solid-state fluorescence spectra of CPs (I)–(III) were recorded at room temperature and all show better fluorescence performances than H₃L. In particular, (II) can act as a potential multifunctional fluorescent material for sensing hexa­valent chromium ions in aqueous solution with high stability, selectivity and sensitivity. Under ultraviolet light of 365 nm from a UV lamp, a signal response of fluorescence from turning on to off can be observed with the naked eye. It was found that the detection for hexa­valent chromium (i.e. Cr₂O₇²⁻) by (II) has a high selectivity [K_SV = 1.61 × 10⁴ M⁻¹ and limit of detection (LOD) = 0.434 µM] in aqueous solution. Quenching mechanisms were also studied in detail.

Computing details

For all structures, data collection: APEX2 (Bruker, 2012); cell refinement: SAINT (Bruker, 2012); data reduction: SAINT (Bruker, 2012); program(s) used to solve structure: SHELXL2014 (Sheldrick, 2015a); program(s) used to refine structure: SHELXL2014 (Sheldrick, 2015b).

\ Poly[[pentaaquabis[µ₃-5-(4-carboxybenzyloxy)isophthalato]bis[µ₆-5-(4-\ carboxylatobenzyloxy)isophthalato]di-µ₃-hydroxido-hexazinc(II)] trihydrate] (I)

Crystal data

[Zn6(C16H10O7)2(C16H9O7)2(OH)2(H2O)5]·3H2O	Z = 2
Mr = 1825.30	F(000) = 1848
Triclinic, P1	Dx = 1.847 Mg m^−3
a = 11.1726 (8) Å	Mo Kα radiation, λ = 0.71073 Å
b = 17.3565 (12) Å	Cell parameters from 9998 reflections
c = 18.1282 (12) Å	θ = 3.0–28.4°
α = 106.232 (2)°	µ = 2.27 mm^−1
β = 94.712 (2)°	T = 298 K
γ = 100.804 (2)°	Sheet, colourless
V = 3281.5 (4) Å^3	0.20 × 0.20 × 0.10 mm

Data collection

Bruker APEXII CCD diffractometer	10655 reflections with I > 2σ(I)
ω scans	Rint = 0.021
Absorption correction: multi-scan (SADABS; Bruker, 2001)	θmax = 25.1°, θmin = 3.0°
Tmin = 0.554, Tmax = 0.746	h = −13→13
51284 measured reflections	k = −20→20
11623 independent reflections	l = −20→21

Refinement

Refinement on F^2	0 restraints
Least-squares matrix: full	Hydrogen site location: mixed
R[F^2 > 2σ(F^2)] = 0.034	H-atom parameters constrained
wR(F^2) = 0.092	w = 1/[σ^2(Fo^2) + (0.0457P)^2 + 7.2292P] where P = (Fo^2 + 2Fc^2)/3
S = 1.03	(Δ/σ)max = 0.002
11623 reflections	Δρmax = 2.73 e Å^−3
968 parameters	Δρmin = −1.86 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. Crystallographic diffraction data for CPs (I)-(III) were collected on a Bruker Smart Apex II CCD diffractometer with a graphite monochromator of Mo-Kα radiation (λ = 0.71073 Å) at room temperature. Data reduction were processed with SAINT program and absorption corrections were performed via the SADABS (Bruker, 2001; Bruker, 2012). The structures were solved via direct methods with SHELXS-2014, and refined based on F² with full-matrix least-squares techniques (Sheldrick, 2015a; Sheldrick, 2015b). All non-hydrogen atoms were refined by using anisotropic thermal parameters until full convergence was achieved.

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

	x	y	z	Uiso*/Ueq
Zn1	0.36532 (3)	0.39808 (2)	0.18840 (2)	0.01865 (9)
Zn2	0.32073 (3)	0.57653 (2)	0.20168 (2)	0.01633 (8)
Zn3	0.21149 (3)	0.45530 (2)	0.03444 (2)	0.01683 (8)
Zn4	0.71345 (3)	0.96280 (2)	0.52768 (2)	0.01834 (9)
Zn5	0.82114 (3)	0.08044 (2)	0.69475 (2)	0.01780 (8)
Zn6	0.91101 (3)	0.91491 (2)	0.66617 (2)	0.02628 (10)
O1	0.4239 (2)	0.49532 (12)	0.29465 (12)	0.0261 (5)
O2	0.45510 (18)	0.62361 (12)	0.28875 (11)	0.0215 (4)
O3	0.6977 (2)	0.84256 (12)	0.51367 (13)	0.0315 (5)
O4	0.7866 (2)	0.81430 (13)	0.61526 (13)	0.0307 (5)
O5	0.6644 (2)	0.41987 (12)	0.48402 (12)	0.0237 (4)
O6	0.7253 (2)	0.08379 (12)	0.53343 (12)	0.0272 (5)
O7	0.7801 (2)	0.16548 (13)	0.65614 (13)	0.0316 (5)
O8	0.52972 (18)	0.37337 (13)	0.20022 (13)	0.0256 (5)
O9	0.6027 (2)	0.46124 (17)	0.13851 (15)	0.0382 (6)
O10	1.07281 (18)	0.47471 (14)	0.11430 (11)	0.0244 (5)
O11	1.17204 (19)	0.52227 (15)	0.23492 (12)	0.0300 (5)
O12	0.9506 (2)	0.38593 (13)	0.43123 (12)	0.0265 (5)
O13	1.1522 (3)	0.20522 (16)	0.66089 (14)	0.0449 (7)
O14	1.2179 (3)	0.33833 (17)	0.72588 (14)	0.0495 (7)
H14	1.2482	0.3196	0.7579	0.074*
O15	0.2892 (2)	−0.33696 (13)	0.16041 (13)	0.0321 (5)
O16	0.2352 (2)	−0.42158 (12)	0.03936 (12)	0.0276 (5)
O17	0.1607 (2)	−0.09181 (12)	−0.02095 (12)	0.0255 (5)
O18	−0.04766 (19)	0.11528 (12)	−0.21808 (12)	0.0220 (4)
O19	−0.0742 (2)	−0.01651 (12)	−0.22153 (12)	0.0259 (5)
O20	0.1762 (2)	0.33135 (12)	0.01127 (12)	0.0270 (5)
O21	0.2602 (3)	0.29867 (13)	0.11085 (13)	0.0395 (6)
O22	0.04532 (19)	0.86188 (14)	0.70805 (13)	0.0299 (5)
O23	0.1090 (2)	0.94899 (16)	0.64650 (14)	0.0356 (6)
O24	0.57776 (19)	0.97339 (14)	0.61013 (12)	0.0258 (5)
O25	0.6822 (2)	1.01883 (15)	0.72937 (13)	0.0318 (5)
O26	0.4654 (2)	0.88213 (13)	0.93257 (12)	0.0286 (5)
O27	0.6741 (3)	0.71179 (16)	1.16745 (14)	0.0474 (7)
O28	0.7322 (3)	0.84512 (16)	1.23309 (14)	0.0440 (7)
H28	0.7676	0.8273	1.2640	0.066*
O29	0.2750 (3)	0.34711 (19)	0.26511 (17)	0.0710 (11)
H29A	0.3321	0.3357	0.2884	0.107*
H29B	0.2207	0.3050	0.2497	0.107*
O30	0.0660 (2)	0.43163 (14)	−0.05338 (13)	0.0325 (5)
H30B	0.0352	0.3834	−0.0835	0.049*
H30C	0.0353	0.4651	−0.0712	0.049*
O31	0.3394 (2)	0.44291 (14)	−0.04517 (13)	0.0320 (5)
H31C	0.3535	0.4756	−0.0700	0.048*
H31B	0.3311	0.3970	−0.0762	0.048*
O32	0.35054 (17)	0.47786 (11)	0.12706 (11)	0.0165 (4)
H32	0.4197	0.4839	0.1144	0.025*
O33	0.8471 (2)	0.95211 (14)	0.44576 (13)	0.0337 (5)
H33A	0.8488	0.9044	0.4171	0.051*
H33B	0.8415	0.9824	0.4168	0.051*
O34	0.5723 (2)	0.93292 (14)	0.43922 (13)	0.0344 (6)
H34B	0.5343	0.9662	0.4304	0.052*
H34C	0.5234	0.8888	0.4309	0.052*
O35	0.86829 (18)	0.99406 (12)	0.61281 (11)	0.0207 (4)
H35A	0.9265	1.0083	0.5913	0.031*
C1	0.4747 (2)	0.56945 (17)	0.32071 (15)	0.0165 (6)
C2	0.5601 (2)	0.59756 (16)	0.39621 (15)	0.0160 (5)
C3	0.6005 (2)	0.67999 (16)	0.43599 (15)	0.0159 (5)
H3	0.5773	0.7193	0.4154	0.019*
C4	0.6765 (2)	0.70453 (16)	0.50743 (15)	0.0156 (5)
C5	0.7107 (2)	0.64542 (16)	0.53740 (16)	0.0160 (5)
H5	0.7613	0.6617	0.5849	0.019*
C6	0.6705 (2)	0.56191 (16)	0.49746 (16)	0.0165 (5)
C7	0.5950 (3)	0.53838 (17)	0.42672 (16)	0.0186 (6)
H7	0.5674	0.4829	0.3995	0.022*
C8	0.7233 (3)	0.79432 (16)	0.54892 (16)	0.0172 (6)
C9	0.7132 (3)	0.50176 (16)	0.53351 (17)	0.0203 (6)
H9A	0.8024	0.5126	0.5411	0.024*
H9B	0.6856	0.5080	0.5838	0.024*
C10	0.6858 (3)	0.35779 (16)	0.51262 (16)	0.0170 (5)
C11	0.6349 (3)	0.27823 (18)	0.46476 (16)	0.0215 (6)
H11	0.5896	0.2700	0.4168	0.026*
C12	0.6516 (3)	0.21175 (17)	0.48845 (17)	0.0211 (6)
H12	0.6177	0.1587	0.4563	0.025*
C13	0.7194 (3)	0.22366 (17)	0.56061 (16)	0.0171 (6)
C14	0.7677 (3)	0.30350 (17)	0.60836 (16)	0.0184 (6)
H14A	0.8111	0.3119	0.6570	0.022*
C15	0.7524 (3)	0.37036 (17)	0.58484 (16)	0.0186 (6)
H15	0.7863	0.4235	0.6170	0.022*
C16	0.7428 (3)	0.15210 (17)	0.58421 (16)	0.0182 (6)
C17	0.6175 (3)	0.41815 (18)	0.18091 (16)	0.0204 (6)
C18	0.7456 (2)	0.41583 (17)	0.21264 (16)	0.0177 (6)
C19	0.8478 (3)	0.45119 (17)	0.18533 (16)	0.0183 (6)
H19	0.8376	0.4758	0.1465	0.022*
C20	0.9657 (3)	0.44990 (17)	0.21602 (15)	0.0175 (6)
C21	0.9806 (3)	0.41282 (18)	0.27378 (16)	0.0202 (6)
H21	1.0594	0.4135	0.2953	0.024*
C22	0.8785 (3)	0.37456 (18)	0.29989 (16)	0.0196 (6)
C23	0.7621 (3)	0.37719 (18)	0.26978 (16)	0.0207 (6)
H23	0.6937	0.3529	0.2878	0.025*
C24	1.0779 (2)	0.48514 (17)	0.18555 (16)	0.0168 (6)
C25	0.8960 (3)	0.32816 (19)	0.35726 (17)	0.0240 (6)
H25A	0.8172	0.2964	0.3618	0.029*
H25B	0.9491	0.2905	0.3396	0.029*
C26	0.9911 (3)	0.35457 (18)	0.48768 (16)	0.0195 (6)
C27	1.0508 (3)	0.41306 (19)	0.55661 (17)	0.0235 (6)
H27	1.0559	0.4687	0.5631	0.028*
C28	1.1023 (3)	0.3879 (2)	0.61523 (17)	0.0260 (7)
H28A	1.1431	0.4269	0.6611	0.031*
C29	1.0935 (3)	0.3046 (2)	0.60612 (17)	0.0233 (6)
C30	1.0290 (3)	0.24663 (19)	0.53839 (17)	0.0243 (6)
H30A	1.0200	0.1909	0.5330	0.029*
C31	0.9780 (3)	0.27104 (18)	0.47880 (17)	0.0218 (6)
H31A	0.9354	0.2321	0.4334	0.026*
C32	1.1557 (3)	0.2776 (2)	0.66624 (18)	0.0312 (7)
C33	0.2523 (3)	−0.35229 (17)	0.08808 (17)	0.0186 (6)
C34	0.2282 (3)	−0.28224 (17)	0.06167 (16)	0.0177 (6)
C35	0.2713 (3)	−0.20138 (17)	0.10839 (17)	0.0199 (6)
H35	0.3137	−0.1910	0.1577	0.024*
C36	0.2522 (3)	−0.13624 (17)	0.08286 (16)	0.0193 (6)
H36	0.2823	−0.0825	0.1145	0.023*
C37	0.1875 (3)	−0.15163 (17)	0.00953 (16)	0.0180 (6)
C38	0.1433 (3)	−0.23222 (18)	−0.03768 (17)	0.0233 (6)
H38	0.1001	−0.2425	−0.0868	0.028*
C39	0.1635 (3)	−0.29672 (17)	−0.01176 (17)	0.0226 (6)
H39	0.1336	−0.3505	−0.0435	0.027*
C40	0.2069 (3)	−0.00900 (17)	0.02588 (17)	0.0211 (6)
H40A	0.2961	0.0033	0.0326	0.025*
H40B	0.1811	−0.0018	0.0767	0.025*
C41	0.1603 (2)	0.04923 (17)	−0.01105 (16)	0.0172 (6)
C42	0.1957 (2)	0.13292 (16)	0.03018 (16)	0.0172 (6)
H42	0.2441	0.1494	0.0785	0.021*
C43	0.1600 (2)	0.19165 (16)	0.00022 (16)	0.0161 (5)
C44	0.0870 (2)	0.16715 (16)	−0.07179 (16)	0.0160 (5)
H44	0.0623	0.2062	−0.0922	0.019*
C45	0.0512 (2)	0.08421 (16)	−0.11300 (15)	0.0161 (5)
C46	0.0881 (3)	0.02513 (17)	−0.08308 (17)	0.0190 (6)
H46	0.0644	−0.0303	−0.1114	0.023*
C47	−0.0286 (2)	0.05880 (16)	−0.18992 (16)	0.0165 (6)
C48	0.2023 (2)	0.28166 (16)	0.04447 (16)	0.0166 (6)
C49	0.1321 (3)	0.90590 (19)	0.68848 (17)	0.0231 (6)
C50	0.2617 (3)	0.90526 (18)	0.71555 (16)	0.0195 (6)
C51	0.3595 (3)	0.94167 (17)	0.68525 (16)	0.0196 (6)
H51	0.3449	0.9655	0.6464	0.024*
C52	0.4794 (3)	0.94231 (17)	0.71328 (16)	0.0189 (6)
C53	0.5008 (3)	0.90557 (19)	0.77089 (17)	0.0238 (6)
H53	0.5812	0.9074	0.7905	0.029*
C54	0.4030 (3)	0.86621 (18)	0.79944 (17)	0.0231 (6)
C55	0.2841 (3)	0.86713 (18)	0.77213 (17)	0.0232 (6)
H55	0.2183	0.8420	0.7917	0.028*
C56	0.5872 (3)	0.98094 (17)	0.68124 (16)	0.0187 (6)
C57	0.4256 (3)	0.82196 (19)	0.85779 (17)	0.0274 (7)
H57A	0.3505	0.7840	0.8590	0.033*
H57B	0.4882	0.7908	0.8438	0.033*
C58	0.5049 (3)	0.85327 (19)	0.99121 (17)	0.0212 (6)
C59	0.5564 (3)	0.91350 (19)	1.06105 (18)	0.0252 (6)
H59	0.5555	0.9684	1.0671	0.030*
C60	0.6086 (3)	0.8908 (2)	1.12099 (17)	0.0268 (7)
H60	0.6454	0.9309	1.1672	0.032*
C61	0.6067 (3)	0.8084 (2)	1.11293 (17)	0.0244 (6)
C62	0.5479 (3)	0.74839 (19)	1.04458 (18)	0.0248 (6)
H62	0.5427	0.6931	1.0401	0.030*
C63	0.4972 (3)	0.77043 (19)	0.98333 (17)	0.0231 (6)
H63	0.4585	0.7304	0.9375	0.028*
C64	0.6724 (3)	0.7833 (2)	1.17307 (18)	0.0307 (7)
O36	0.0860 (5)	0.2175 (3)	0.2018 (3)	0.127 (2)
H36A	0.0510	0.1752	0.2099	0.191*
H36B	0.1060	0.2049	0.1584	0.191*
O37	0.0216 (4)	0.6997 (2)	0.1892 (2)	0.0768 (10)*
H37A	0.0915	0.6922	0.1841	0.115*
H37B	0.0259	0.7502	0.1956	0.115*
O38	0.4830 (3)	0.79871 (17)	0.31104 (16)	0.0511 (7)
H38A	0.4674	0.7508	0.3160	0.077*
H38B	0.5565	0.8091	0.3020	0.077*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Zn1	0.02062 (17)	0.01275 (16)	0.01932 (17)	0.00239 (12)	−0.00635 (13)	0.00308 (13)
Zn2	0.01994 (17)	0.01224 (16)	0.01538 (16)	0.00232 (12)	−0.00419 (12)	0.00459 (12)
Zn3	0.02477 (17)	0.00988 (16)	0.01504 (16)	0.00394 (12)	−0.00283 (13)	0.00400 (12)
Zn4	0.02528 (18)	0.01015 (16)	0.01777 (17)	0.00430 (13)	−0.00533 (13)	0.00343 (12)
Zn5	0.02174 (17)	0.01372 (16)	0.01653 (16)	0.00418 (13)	−0.00531 (13)	0.00441 (13)
Zn6	0.0320 (2)	0.01500 (17)	0.02499 (19)	0.00889 (14)	−0.01498 (15)	−0.00195 (14)
O1	0.0354 (12)	0.0159 (10)	0.0194 (10)	−0.0016 (9)	−0.0092 (9)	0.0019 (8)
O2	0.0243 (10)	0.0180 (10)	0.0196 (10)	0.0026 (8)	−0.0088 (8)	0.0061 (8)
O3	0.0462 (14)	0.0113 (10)	0.0318 (12)	0.0029 (9)	−0.0171 (10)	0.0067 (9)
O4	0.0436 (13)	0.0165 (11)	0.0240 (11)	−0.0008 (9)	−0.0150 (10)	0.0038 (9)
O5	0.0379 (12)	0.0105 (9)	0.0225 (10)	0.0060 (8)	−0.0063 (9)	0.0073 (8)
O6	0.0423 (13)	0.0134 (10)	0.0265 (11)	0.0085 (9)	−0.0014 (10)	0.0070 (9)
O7	0.0530 (15)	0.0197 (11)	0.0246 (11)	0.0144 (10)	−0.0042 (10)	0.0093 (9)
O8	0.0171 (10)	0.0252 (11)	0.0363 (12)	0.0046 (8)	0.0008 (9)	0.0131 (10)
O9	0.0214 (11)	0.0613 (17)	0.0487 (15)	0.0119 (11)	0.0048 (10)	0.0415 (14)
O10	0.0201 (10)	0.0371 (12)	0.0169 (10)	0.0043 (9)	0.0014 (8)	0.0115 (9)
O11	0.0205 (11)	0.0427 (14)	0.0195 (11)	−0.0059 (9)	−0.0033 (9)	0.0079 (10)
O12	0.0403 (13)	0.0227 (11)	0.0170 (10)	0.0083 (9)	−0.0048 (9)	0.0085 (9)
O13	0.0729 (19)	0.0396 (15)	0.0257 (12)	0.0269 (13)	−0.0110 (12)	0.0111 (11)
O14	0.075 (2)	0.0439 (15)	0.0263 (13)	0.0192 (14)	−0.0220 (13)	0.0089 (12)
O15	0.0539 (15)	0.0202 (11)	0.0240 (11)	0.0115 (10)	−0.0072 (10)	0.0108 (9)
O16	0.0456 (13)	0.0135 (10)	0.0260 (11)	0.0084 (9)	0.0020 (10)	0.0094 (9)
O17	0.0394 (12)	0.0115 (10)	0.0253 (11)	0.0060 (9)	−0.0088 (9)	0.0083 (8)
O18	0.0264 (11)	0.0159 (10)	0.0206 (10)	0.0018 (8)	−0.0095 (8)	0.0063 (8)
O19	0.0337 (12)	0.0160 (10)	0.0216 (11)	0.0019 (9)	−0.0088 (9)	0.0013 (8)
O20	0.0399 (13)	0.0108 (10)	0.0264 (11)	0.0028 (9)	−0.0124 (9)	0.0059 (9)
O21	0.0653 (17)	0.0148 (11)	0.0267 (12)	−0.0062 (11)	−0.0233 (12)	0.0059 (9)
O22	0.0196 (11)	0.0312 (12)	0.0366 (13)	0.0020 (9)	0.0035 (9)	0.0091 (10)
O23	0.0211 (11)	0.0544 (16)	0.0416 (14)	0.0131 (11)	0.0027 (10)	0.0283 (12)
O24	0.0213 (10)	0.0372 (12)	0.0201 (11)	0.0029 (9)	0.0005 (8)	0.0136 (9)
O25	0.0222 (11)	0.0430 (14)	0.0251 (11)	−0.0059 (10)	−0.0054 (9)	0.0134 (10)
O26	0.0445 (13)	0.0250 (11)	0.0180 (10)	0.0091 (10)	−0.0053 (9)	0.0110 (9)
O27	0.077 (2)	0.0408 (15)	0.0261 (13)	0.0272 (14)	−0.0135 (13)	0.0101 (11)
O28	0.0610 (17)	0.0444 (15)	0.0243 (12)	0.0165 (13)	−0.0162 (12)	0.0097 (11)
O29	0.096 (3)	0.0551 (19)	0.0399 (16)	−0.0294 (17)	0.0216 (16)	0.0059 (14)
O30	0.0399 (13)	0.0266 (12)	0.0280 (12)	0.0114 (10)	−0.0132 (10)	0.0062 (10)
O31	0.0452 (14)	0.0270 (12)	0.0304 (12)	0.0133 (10)	0.0139 (10)	0.0132 (10)
O32	0.0151 (9)	0.0147 (9)	0.0184 (9)	0.0027 (7)	−0.0004 (7)	0.0043 (8)
O33	0.0498 (14)	0.0257 (12)	0.0298 (12)	0.0139 (11)	0.0061 (11)	0.0113 (10)
O34	0.0410 (13)	0.0232 (12)	0.0336 (13)	0.0092 (10)	−0.0177 (11)	0.0049 (10)
O35	0.0193 (10)	0.0184 (10)	0.0219 (10)	0.0060 (8)	−0.0027 (8)	0.0024 (8)
C1	0.0160 (13)	0.0175 (14)	0.0149 (13)	0.0040 (11)	−0.0008 (10)	0.0036 (11)
C2	0.0163 (13)	0.0149 (13)	0.0155 (13)	0.0025 (10)	−0.0017 (11)	0.0042 (11)
C3	0.0185 (13)	0.0141 (13)	0.0166 (13)	0.0047 (10)	−0.0028 (11)	0.0078 (11)
C4	0.0192 (13)	0.0107 (13)	0.0162 (13)	0.0026 (10)	0.0002 (11)	0.0041 (10)
C5	0.0185 (13)	0.0147 (13)	0.0145 (13)	0.0028 (10)	−0.0032 (10)	0.0062 (11)
C6	0.0188 (13)	0.0116 (13)	0.0202 (14)	0.0033 (10)	0.0002 (11)	0.0074 (11)
C7	0.0208 (14)	0.0118 (13)	0.0215 (14)	0.0025 (11)	−0.0027 (11)	0.0045 (11)
C8	0.0200 (14)	0.0129 (13)	0.0172 (14)	0.0039 (11)	−0.0020 (11)	0.0032 (11)
C9	0.0271 (15)	0.0112 (13)	0.0224 (14)	0.0026 (11)	−0.0042 (12)	0.0082 (11)
C10	0.0214 (14)	0.0135 (13)	0.0200 (14)	0.0060 (11)	0.0031 (11)	0.0097 (11)
C11	0.0294 (16)	0.0179 (14)	0.0158 (14)	0.0040 (12)	−0.0038 (12)	0.0055 (11)
C12	0.0287 (15)	0.0126 (13)	0.0199 (14)	0.0033 (11)	−0.0001 (12)	0.0035 (11)
C13	0.0223 (14)	0.0143 (13)	0.0175 (13)	0.0070 (11)	0.0039 (11)	0.0069 (11)
C14	0.0229 (14)	0.0157 (14)	0.0171 (13)	0.0051 (11)	0.0007 (11)	0.0059 (11)
C15	0.0251 (15)	0.0108 (13)	0.0181 (14)	0.0036 (11)	−0.0003 (11)	0.0027 (11)
C16	0.0206 (14)	0.0141 (14)	0.0227 (15)	0.0050 (11)	0.0027 (11)	0.0093 (12)
C17	0.0184 (14)	0.0236 (15)	0.0189 (14)	0.0055 (11)	0.0025 (11)	0.0054 (12)
C18	0.0169 (13)	0.0200 (14)	0.0155 (13)	0.0046 (11)	0.0005 (11)	0.0043 (11)
C19	0.0214 (14)	0.0205 (14)	0.0142 (13)	0.0058 (11)	0.0012 (11)	0.0068 (11)
C20	0.0178 (13)	0.0186 (14)	0.0144 (13)	0.0020 (11)	0.0004 (11)	0.0042 (11)
C21	0.0179 (14)	0.0248 (15)	0.0173 (14)	0.0039 (11)	−0.0021 (11)	0.0073 (12)
C22	0.0232 (14)	0.0221 (15)	0.0138 (13)	0.0041 (11)	0.0004 (11)	0.0073 (11)
C23	0.0197 (14)	0.0233 (15)	0.0197 (14)	0.0014 (11)	0.0043 (11)	0.0093 (12)
C24	0.0169 (13)	0.0181 (14)	0.0165 (14)	0.0043 (11)	0.0011 (11)	0.0071 (11)
C25	0.0288 (16)	0.0252 (16)	0.0173 (14)	0.0017 (12)	−0.0023 (12)	0.0096 (12)
C26	0.0218 (14)	0.0263 (15)	0.0148 (13)	0.0088 (12)	0.0028 (11)	0.0110 (12)
C27	0.0304 (16)	0.0203 (15)	0.0206 (15)	0.0083 (12)	0.0012 (12)	0.0065 (12)
C28	0.0307 (16)	0.0292 (17)	0.0160 (14)	0.0075 (13)	−0.0012 (12)	0.0040 (12)
C29	0.0257 (15)	0.0325 (17)	0.0162 (14)	0.0126 (13)	0.0033 (12)	0.0103 (13)
C30	0.0289 (16)	0.0254 (16)	0.0226 (15)	0.0097 (13)	0.0032 (12)	0.0113 (13)
C31	0.0253 (15)	0.0225 (15)	0.0162 (14)	0.0046 (12)	−0.0014 (11)	0.0054 (12)
C32	0.0410 (19)	0.039 (2)	0.0189 (15)	0.0194 (15)	0.0025 (14)	0.0116 (14)
C33	0.0202 (14)	0.0136 (14)	0.0238 (15)	0.0037 (11)	0.0026 (11)	0.0088 (12)
C34	0.0222 (14)	0.0147 (13)	0.0196 (14)	0.0069 (11)	0.0030 (11)	0.0086 (11)
C35	0.0238 (14)	0.0171 (14)	0.0185 (14)	0.0044 (11)	−0.0022 (11)	0.0066 (11)
C36	0.0248 (15)	0.0111 (13)	0.0204 (14)	0.0027 (11)	−0.0013 (11)	0.0044 (11)
C37	0.0217 (14)	0.0131 (13)	0.0216 (14)	0.0049 (11)	0.0009 (11)	0.0088 (11)
C38	0.0330 (16)	0.0182 (15)	0.0190 (14)	0.0062 (12)	−0.0038 (12)	0.0077 (12)
C39	0.0323 (16)	0.0127 (14)	0.0202 (14)	0.0046 (12)	−0.0013 (12)	0.0027 (11)
C40	0.0265 (15)	0.0117 (13)	0.0248 (15)	0.0032 (11)	−0.0047 (12)	0.0080 (12)
C41	0.0180 (13)	0.0133 (13)	0.0219 (14)	0.0025 (10)	−0.0007 (11)	0.0095 (11)
C42	0.0198 (13)	0.0141 (13)	0.0164 (13)	0.0018 (11)	−0.0045 (11)	0.0056 (11)
C43	0.0185 (13)	0.0127 (13)	0.0165 (13)	0.0016 (10)	−0.0015 (11)	0.0057 (11)
C44	0.0198 (13)	0.0122 (13)	0.0169 (13)	0.0040 (10)	−0.0028 (11)	0.0069 (11)
C45	0.0178 (13)	0.0147 (13)	0.0150 (13)	0.0033 (10)	−0.0026 (11)	0.0048 (11)
C46	0.0220 (14)	0.0095 (13)	0.0226 (14)	0.0017 (11)	−0.0022 (11)	0.0029 (11)
C47	0.0155 (13)	0.0147 (14)	0.0163 (13)	0.0024 (10)	−0.0025 (10)	0.0019 (11)
C48	0.0197 (13)	0.0119 (13)	0.0166 (13)	0.0016 (10)	−0.0017 (11)	0.0041 (11)
C49	0.0190 (14)	0.0264 (16)	0.0202 (14)	0.0042 (12)	0.0018 (12)	0.0018 (12)
C50	0.0200 (14)	0.0214 (14)	0.0159 (13)	0.0042 (11)	0.0008 (11)	0.0044 (11)
C51	0.0232 (14)	0.0195 (14)	0.0163 (13)	0.0049 (11)	−0.0008 (11)	0.0067 (11)
C52	0.0195 (14)	0.0203 (14)	0.0156 (13)	0.0025 (11)	−0.0011 (11)	0.0051 (11)
C53	0.0216 (15)	0.0274 (16)	0.0217 (15)	0.0043 (12)	−0.0049 (12)	0.0092 (12)
C54	0.0309 (16)	0.0221 (15)	0.0163 (14)	0.0031 (12)	−0.0004 (12)	0.0085 (12)
C55	0.0245 (15)	0.0236 (15)	0.0205 (14)	0.0006 (12)	0.0027 (12)	0.0082 (12)
C56	0.0192 (14)	0.0177 (14)	0.0206 (14)	0.0056 (11)	−0.0015 (11)	0.0082 (11)
C57	0.0374 (18)	0.0250 (16)	0.0183 (15)	0.0025 (13)	−0.0043 (13)	0.0094 (13)
C58	0.0229 (14)	0.0267 (16)	0.0179 (14)	0.0083 (12)	0.0018 (11)	0.0115 (12)
C59	0.0331 (17)	0.0207 (15)	0.0237 (15)	0.0098 (13)	0.0028 (13)	0.0077 (12)
C60	0.0305 (16)	0.0307 (17)	0.0163 (14)	0.0061 (13)	−0.0008 (12)	0.0040 (13)
C61	0.0255 (15)	0.0333 (17)	0.0181 (14)	0.0114 (13)	0.0025 (12)	0.0108 (13)
C62	0.0291 (16)	0.0236 (15)	0.0244 (15)	0.0078 (13)	0.0010 (13)	0.0111 (13)
C63	0.0277 (15)	0.0231 (15)	0.0183 (14)	0.0058 (12)	−0.0019 (12)	0.0074 (12)
C64	0.0384 (19)	0.038 (2)	0.0193 (15)	0.0166 (15)	0.0020 (14)	0.0105 (14)
O36	0.163 (5)	0.098 (3)	0.098 (3)	−0.046 (3)	0.057 (3)	0.032 (3)
O38	0.0600 (18)	0.0361 (15)	0.0472 (16)	−0.0017 (13)	0.0016 (13)	0.0067 (12)

Geometric parameters (Å, º)

Zn1—O8	1.971 (2)	C5—C6	1.394 (4)
Zn1—O21	1.986 (2)	C5—H5	0.9300
Zn1—O32	2.0242 (19)	C6—C7	1.387 (4)
Zn1—O29	2.078 (3)	C6—C9	1.504 (4)
Zn1—O1	2.133 (2)	C7—H7	0.9300
Zn2—O15^i	1.929 (2)	C9—H9A	0.9700
Zn2—O2	1.9603 (19)	C9—H9B	0.9700
Zn2—O32	1.9663 (19)	C10—C15	1.391 (4)
Zn2—O11^ii	1.976 (2)	C10—C11	1.392 (4)
Zn2—Zn3	3.1578 (5)	C11—C12	1.377 (4)
Zn3—O20	2.027 (2)	C11—H11	0.9300
Zn3—O30	2.074 (2)	C12—C13	1.398 (4)
Zn3—O16^i	2.079 (2)	C12—H12	0.9300
Zn3—O32	2.0885 (18)	C13—C14	1.390 (4)
Zn3—O31	2.110 (2)	C13—C16	1.482 (4)
Zn3—O10^ii	2.214 (2)	C14—C15	1.377 (4)
Zn4—O3	2.002 (2)	C14—H14A	0.9300
Zn4—O34	2.035 (2)	C15—H15	0.9300
Zn4—O6^i	2.052 (2)	C17—C18	1.510 (4)
Zn4—O35	2.1001 (19)	C18—C19	1.388 (4)
Zn4—O33	2.187 (2)	C18—C23	1.400 (4)
Zn4—O24	2.211 (2)	C19—C20	1.394 (4)
Zn4—Zn5^i	3.1325 (5)	C19—H19	0.9300
Zn5—O7	1.912 (2)	C20—C21	1.388 (4)
Zn5—O18^iii	1.9403 (19)	C20—C24	1.505 (4)
Zn5—O25^iv	1.965 (2)	C21—C22	1.395 (4)
Zn5—O35^iv	1.978 (2)	C21—H21	0.9300
Zn5—Zn4^iv	3.1325 (5)	C22—C23	1.383 (4)
Zn5—Zn6^iv	3.1409 (5)	C22—C25	1.504 (4)
Zn6—O4	1.952 (2)	C23—H23	0.9300
Zn6—O35	1.991 (2)	C25—H25A	0.9700
Zn6—O19^v	2.026 (2)	C25—H25B	0.9700
Zn6—O22^vi	2.097 (2)	C26—C31	1.391 (4)
Zn6—O23^vi	2.265 (2)	C26—C27	1.392 (4)
Zn6—C49^vi	2.511 (3)	C27—C28	1.380 (4)
Zn6—Zn5^i	3.1409 (5)	C27—H27	0.9300
O1—C1	1.242 (3)	C28—C29	1.392 (5)
O2—C1	1.276 (3)	C28—H28A	0.9300
O3—C8	1.245 (3)	C29—C30	1.390 (4)
O4—C8	1.266 (3)	C29—C32	1.475 (4)
O5—C10	1.369 (3)	C30—C31	1.384 (4)
O5—C9	1.428 (3)	C30—H30A	0.9300
O6—C16	1.251 (4)	C31—H31A	0.9300
O6—Zn4^iv	2.052 (2)	C33—C34	1.486 (4)
O7—C16	1.278 (4)	C34—C35	1.391 (4)
O8—C17	1.269 (4)	C34—C39	1.395 (4)
O9—C17	1.235 (4)	C35—C36	1.380 (4)
O10—C24	1.248 (3)	C35—H35	0.9300
O10—Zn3^vi	2.214 (2)	C36—C37	1.390 (4)
O11—C24	1.262 (3)	C36—H36	0.9300
O11—Zn2^vi	1.976 (2)	C37—C38	1.391 (4)
O12—C26	1.370 (3)	C38—C39	1.377 (4)
O12—C25	1.435 (4)	C38—H38	0.9300
O13—C32	1.225 (4)	C39—H39	0.9300
O14—C32	1.315 (4)	C40—C41	1.503 (4)
O14—H14	0.8198	C40—H40A	0.9700
O15—C33	1.279 (4)	C40—H40B	0.9700
O15—Zn2^iv	1.929 (2)	C41—C46	1.388 (4)
O16—C33	1.247 (4)	C41—C42	1.398 (4)
O16—Zn3^iv	2.079 (2)	C42—C43	1.386 (4)
O17—C37	1.372 (3)	C42—H42	0.9300
O17—C40	1.421 (3)	C43—C44	1.391 (4)
O18—C47	1.268 (3)	C43—C48	1.506 (4)
O18—Zn5^vii	1.9403 (19)	C44—C45	1.387 (4)
O19—C47	1.257 (3)	C44—H44	0.9300
O19—Zn6^viii	2.026 (2)	C45—C46	1.396 (4)
O20—C48	1.244 (3)	C45—C47	1.496 (4)
O21—C48	1.248 (3)	C46—H46	0.9300
O22—C49	1.257 (4)	C49—C50	1.493 (4)
O22—Zn6^ii	2.097 (2)	C49—Zn6^ii	2.511 (3)
O23—C49	1.250 (4)	C50—C51	1.389 (4)
O23—Zn6^ii	2.265 (2)	C50—C55	1.397 (4)
O24—C56	1.252 (4)	C51—C52	1.390 (4)
O25—C56	1.259 (4)	C51—H51	0.9300
O25—Zn5^i	1.965 (2)	C52—C53	1.394 (4)
O26—C58	1.371 (3)	C52—C56	1.506 (4)
O26—C57	1.436 (4)	C53—C54	1.393 (4)
O27—C64	1.221 (4)	C53—H53	0.9300
O28—C64	1.319 (4)	C54—C55	1.383 (4)
O28—H28	0.8199	C54—C57	1.502 (4)
O29—H29A	0.8208	C55—H55	0.9300
O29—H29B	0.8202	C57—H57A	0.9700
O30—H30B	0.8500	C57—H57B	0.9700
O30—H30C	0.8500	C58—C63	1.390 (4)
O31—H31C	0.8189	C58—C59	1.393 (4)
O31—H31B	0.8201	C59—C60	1.377 (4)
O32—H32	0.8199	C59—H59	0.9300
O33—H33A	0.8500	C60—C61	1.393 (5)
O33—H33B	0.8475	C60—H60	0.9300
O34—H34B	0.8199	C61—C62	1.393 (4)
O34—H34C	0.8199	C61—C64	1.472 (4)
O35—Zn5^i	1.978 (2)	C62—C63	1.384 (4)
O35—H35A	0.8200	C62—H62	0.9300
C1—C2	1.503 (4)	C63—H63	0.9300
C2—C3	1.378 (4)	O36—H36A	0.8215
C2—C7	1.395 (4)	O36—H36B	0.8182
C3—C4	1.398 (4)	O37—H37A	0.8234
C3—H3	0.9300	O37—H37B	0.8431
C4—C5	1.385 (4)	O38—H38A	0.8479
C4—C8	1.497 (4)	O38—H38B	0.8455
O8—Zn1—O21	105.57 (10)	O5—C10—C15	124.1 (2)
O8—Zn1—O32	114.76 (8)	O5—C10—C11	115.8 (2)
O21—Zn1—O32	97.13 (8)	C15—C10—C11	120.1 (2)
O8—Zn1—O29	103.04 (13)	C12—C11—C10	120.0 (3)
O21—Zn1—O29	81.98 (11)	C12—C11—H11	120.0
O32—Zn1—O29	140.74 (13)	C10—C11—H11	120.0
O8—Zn1—O1	87.40 (9)	C11—C12—C13	120.3 (3)
O21—Zn1—O1	158.89 (10)	C11—C12—H12	119.8
O32—Zn1—O1	92.20 (8)	C13—C12—H12	119.8
O29—Zn1—O1	78.84 (10)	C14—C13—C12	119.0 (3)
O15^i—Zn2—O2	108.58 (9)	C14—C13—C16	120.8 (3)
O15^i—Zn2—O32	116.50 (9)	C12—C13—C16	120.2 (3)
O2—Zn2—O32	111.54 (8)	C15—C14—C13	121.1 (3)
O15^i—Zn2—O11^ii	111.69 (11)	C15—C14—H14A	119.5
O2—Zn2—O11^ii	110.78 (9)	C13—C14—H14A	119.5
O32—Zn2—O11^ii	97.38 (9)	C14—C15—C10	119.4 (3)
O15^i—Zn2—Zn3	86.11 (7)	C14—C15—H15	120.3
O2—Zn2—Zn3	150.83 (6)	C10—C15—H15	120.3
O32—Zn2—Zn3	40.26 (5)	O6—C16—O7	124.8 (3)
O11^ii—Zn2—Zn3	85.27 (6)	O6—C16—C13	118.7 (3)
O20—Zn3—O30	84.62 (9)	O7—C16—C13	116.5 (2)
O20—Zn3—O16^i	170.59 (8)	O9—C17—O8	123.8 (3)
O30—Zn3—O16^i	86.96 (9)	O9—C17—C18	120.3 (3)
O20—Zn3—O32	94.62 (8)	O8—C17—C18	115.9 (3)
O30—Zn3—O32	176.70 (9)	C19—C18—C23	119.3 (3)
O16^i—Zn3—O32	94.02 (8)	C19—C18—C17	120.7 (2)
O20—Zn3—O31	87.65 (9)	C23—C18—C17	120.0 (2)
O30—Zn3—O31	92.08 (10)	C18—C19—C20	120.1 (3)
O16^i—Zn3—O31	88.48 (9)	C18—C19—H19	119.9
O32—Zn3—O31	91.09 (8)	C20—C19—H19	119.9
O20—Zn3—O10^ii	95.35 (9)	C21—C20—C19	119.8 (3)
O30—Zn3—O10^ii	85.44 (9)	C21—C20—C24	118.9 (2)
O16^i—Zn3—O10^ii	88.14 (9)	C19—C20—C24	121.2 (2)
O32—Zn3—O10^ii	91.44 (7)	C20—C21—C22	120.7 (3)
O31—Zn3—O10^ii	175.90 (8)	C20—C21—H21	119.7
O20—Zn3—Zn2	122.33 (6)	C22—C21—H21	119.7
O30—Zn3—Zn2	140.99 (7)	C23—C22—C21	119.0 (3)
O16^i—Zn3—Zn2	67.06 (6)	C23—C22—C25	121.1 (3)
O32—Zn3—Zn2	37.48 (5)	C21—C22—C25	119.9 (3)
O31—Zn3—Zn2	114.65 (7)	C22—C23—C18	121.0 (3)
O10^ii—Zn3—Zn2	65.99 (5)	C22—C23—H23	119.5
O3—Zn4—O34	88.54 (9)	C18—C23—H23	119.5
O3—Zn4—O6^i	175.78 (9)	O10—C24—O11	124.7 (3)
O34—Zn4—O6^i	87.86 (9)	O10—C24—C20	118.8 (2)
O3—Zn4—O35	91.85 (8)	O11—C24—C20	116.5 (2)
O34—Zn4—O35	175.69 (9)	O12—C25—C22	108.9 (2)
O6^i—Zn4—O35	91.58 (8)	O12—C25—H25A	109.9
O3—Zn4—O33	87.24 (10)	C22—C25—H25A	109.9
O34—Zn4—O33	91.05 (10)	O12—C25—H25B	109.9
O6^i—Zn4—O33	90.63 (9)	C22—C25—H25B	109.9
O35—Zn4—O33	84.68 (9)	H25A—C25—H25B	108.3
O3—Zn4—O24	92.71 (10)	O12—C26—C31	124.3 (3)
O34—Zn4—O24	88.74 (9)	O12—C26—C27	115.1 (3)
O6^i—Zn4—O24	89.40 (9)	C31—C26—C27	120.6 (3)
O35—Zn4—O24	95.53 (8)	C28—C27—C26	119.6 (3)
O33—Zn4—O24	179.79 (10)	C28—C27—H27	120.2
O3—Zn4—Zn5^i	115.73 (6)	C26—C27—H27	120.2
O34—Zn4—Zn5^i	144.47 (7)	C27—C28—C29	120.4 (3)
O6^i—Zn4—Zn5^i	68.48 (6)	C27—C28—H28A	119.8
O35—Zn4—Zn5^i	38.40 (5)	C29—C28—H28A	119.8
O33—Zn4—Zn5^i	114.39 (6)	C30—C29—C28	119.5 (3)
O24—Zn4—Zn5^i	65.81 (6)	C30—C29—C32	119.8 (3)
O7—Zn5—O18^iii	116.04 (9)	C28—C29—C32	120.7 (3)
O7—Zn5—O25^iv	113.57 (11)	C31—C30—C29	120.6 (3)
O18^iii—Zn5—O25^iv	104.72 (9)	C31—C30—H30A	119.7
O7—Zn5—O35^iv	111.65 (9)	C29—C30—H30A	119.7
O18^iii—Zn5—O35^iv	106.74 (8)	C30—C31—C26	119.2 (3)
O25^iv—Zn5—O35^iv	103.01 (10)	C30—C31—H31A	120.4
O7—Zn5—Zn4^iv	85.39 (7)	C26—C31—H31A	120.4
O18^iii—Zn5—Zn4^iv	147.96 (6)	O13—C32—O14	122.6 (3)
O25^iv—Zn5—Zn4^iv	85.87 (7)	O13—C32—C29	123.5 (3)
O35^iv—Zn5—Zn4^iv	41.26 (6)	O14—C32—C29	113.9 (3)
O7—Zn5—Zn6^iv	149.45 (7)	O16—C33—O15	124.3 (3)
O18^iii—Zn5—Zn6^iv	81.69 (6)	O16—C33—C34	118.8 (3)
O25^iv—Zn5—Zn6^iv	82.69 (8)	O15—C33—C34	116.9 (2)
O35^iv—Zn5—Zn6^iv	37.82 (6)	C35—C34—C39	118.7 (3)
Zn4^iv—Zn5—Zn6^iv	69.574 (11)	C35—C34—C33	121.2 (3)
O4—Zn6—O35	103.48 (8)	C39—C34—C33	120.1 (3)
O4—Zn6—O19^v	125.16 (10)	C36—C35—C34	121.2 (3)
O35—Zn6—O19^v	100.23 (8)	C36—C35—H35	119.4
O4—Zn6—O22^vi	98.33 (9)	C34—C35—H35	119.4
O35—Zn6—O22^vi	148.92 (9)	C35—C36—C37	119.5 (3)
O19^v—Zn6—O22^vi	84.57 (9)	C35—C36—H36	120.3
O4—Zn6—O23^vi	129.20 (10)	C37—C36—H36	120.3
O35—Zn6—O23^vi	89.45 (8)	O17—C37—C36	124.4 (2)
O19^v—Zn6—O23^vi	99.42 (9)	O17—C37—C38	115.6 (2)
O22^vi—Zn6—O23^vi	59.52 (8)	C36—C37—C38	120.0 (3)
O4—Zn6—C49^vi	118.97 (10)	C39—C38—C37	120.0 (3)
O35—Zn6—C49^vi	118.96 (9)	C39—C38—H38	120.0
O19^v—Zn6—C49^vi	89.60 (9)	C37—C38—H38	120.0
O22^vi—Zn6—C49^vi	29.97 (9)	C38—C39—C34	120.7 (3)
O23^vi—Zn6—C49^vi	29.79 (9)	C38—C39—H39	119.7
O4—Zn6—Zn5^i	116.16 (7)	C34—C39—H39	119.7
O35—Zn6—Zn5^i	37.53 (6)	O17—C40—C41	110.6 (2)
O19^v—Zn6—Zn5^i	63.93 (6)	O17—C40—H40A	109.5
O22^vi—Zn6—Zn5^i	142.39 (6)	C41—C40—H40A	109.5
O23^vi—Zn6—Zn5^i	103.91 (7)	O17—C40—H40B	109.5
C49^vi—Zn6—Zn5^i	124.38 (7)	C41—C40—H40B	109.5
C1—O1—Zn1	141.90 (19)	H40A—C40—H40B	108.1
C1—O2—Zn2	110.82 (17)	C46—C41—C42	119.1 (2)
C8—O3—Zn4	141.37 (19)	C46—C41—C40	124.2 (2)
C8—O4—Zn6	127.65 (19)	C42—C41—C40	116.7 (2)
C10—O5—C9	116.3 (2)	C43—C42—C41	121.1 (2)
C16—O6—Zn4^iv	138.38 (19)	C43—C42—H42	119.5
C16—O7—Zn5	121.46 (19)	C41—C42—H42	119.5
C17—O8—Zn1	117.41 (19)	C42—C43—C44	119.7 (2)
C24—O10—Zn3^vi	132.17 (18)	C42—C43—C48	120.2 (2)
C24—O11—Zn2^vi	119.62 (18)	C44—C43—C48	120.1 (2)
C26—O12—C25	117.1 (2)	C45—C44—C43	119.7 (2)
C32—O14—H14	109.5	C45—C44—H44	120.2
C33—O15—Zn2^iv	120.62 (19)	C43—C44—H44	120.2
C33—O16—Zn3^iv	139.97 (19)	C44—C45—C46	120.7 (2)
C37—O17—C40	116.5 (2)	C44—C45—C47	119.0 (2)
C47—O18—Zn5^vii	114.72 (17)	C46—C45—C47	120.3 (2)
C47—O19—Zn6^viii	129.66 (19)	C41—C46—C45	119.9 (2)
C48—O20—Zn3	136.60 (18)	C41—C46—H46	120.1
C48—O21—Zn1	136.6 (2)	C45—C46—H46	120.1
C49—O22—Zn6^ii	93.58 (19)	O19—C47—O18	124.4 (2)
C49—O23—Zn6^ii	86.08 (18)	O19—C47—C45	118.2 (2)
C56—O24—Zn4	131.94 (19)	O18—C47—C45	117.4 (2)
C56—O25—Zn5^i	118.93 (19)	O20—C48—O21	126.7 (3)
C58—O26—C57	116.0 (2)	O20—C48—C43	116.9 (2)
C64—O28—H28	109.5	O21—C48—C43	116.4 (2)
Zn1—O29—H29A	101.2	O23—C49—O22	119.9 (3)
Zn1—O29—H29B	121.6	O23—C49—C50	121.0 (3)
H29A—O29—H29B	106.3	O22—C49—C50	119.1 (3)
Zn3—O30—H30B	122.1	O23—C49—Zn6^ii	64.13 (16)
Zn3—O30—H30C	129.4	O22—C49—Zn6^ii	56.45 (15)
H30B—O30—H30C	107.7	C50—C49—Zn6^ii	170.6 (2)
Zn3—O31—H31C	120.6	C51—C50—C55	119.8 (3)
Zn3—O31—H31B	116.1	C51—C50—C49	121.0 (3)
H31C—O31—H31B	106.2	C55—C50—C49	119.1 (3)
Zn2—O32—Zn1	105.42 (9)	C50—C51—C52	119.7 (3)
Zn2—O32—Zn3	102.26 (8)	C50—C51—H51	120.1
Zn1—O32—Zn3	123.54 (9)	C52—C51—H51	120.1
Zn2—O32—H32	113.8	C51—C52—C53	119.9 (3)
Zn1—O32—H32	99.1	C51—C52—C56	120.9 (2)
Zn3—O32—H32	113.0	C53—C52—C56	119.2 (2)
Zn4—O33—H33A	118.3	C54—C53—C52	120.7 (3)
Zn4—O33—H33B	111.8	C54—C53—H53	119.7
H33A—O33—H33B	107.9	C52—C53—H53	119.7
Zn4—O34—H34B	123.2	C55—C54—C53	118.9 (3)
Zn4—O34—H34C	117.3	C55—C54—C57	120.3 (3)
H34B—O34—H34C	108.3	C53—C54—C57	120.7 (3)
Zn5^i—O35—Zn6	104.65 (9)	C54—C55—C50	120.8 (3)
Zn5^i—O35—Zn4	100.34 (8)	C54—C55—H55	119.6
Zn6—O35—Zn4	122.05 (10)	C50—C55—H55	119.6
Zn5^i—O35—H35A	117.4	O24—C56—O25	124.6 (3)
Zn6—O35—H35A	108.4	O24—C56—C52	119.2 (2)
Zn4—O35—H35A	104.6	O25—C56—C52	116.2 (2)
O1—C1—O2	123.9 (2)	O26—C57—C54	108.2 (2)
O1—C1—C2	118.0 (2)	O26—C57—H57A	110.1
O2—C1—C2	118.1 (2)	C54—C57—H57A	110.1
C3—C2—C7	120.3 (2)	O26—C57—H57B	110.1
C3—C2—C1	121.0 (2)	C54—C57—H57B	110.1
C7—C2—C1	118.7 (2)	H57A—C57—H57B	108.4
C2—C3—C4	119.9 (2)	O26—C58—C63	123.9 (3)
C2—C3—H3	120.0	O26—C58—C59	115.2 (3)
C4—C3—H3	120.0	C63—C58—C59	120.9 (3)
C5—C4—C3	119.4 (2)	C60—C59—C58	119.3 (3)
C5—C4—C8	121.0 (2)	C60—C59—H59	120.4
C3—C4—C8	119.5 (2)	C58—C59—H59	120.4
C4—C5—C6	121.0 (2)	C59—C60—C61	120.5 (3)
C4—C5—H5	119.5	C59—C60—H60	119.7
C6—C5—H5	119.5	C61—C60—H60	119.7
C7—C6—C5	119.0 (2)	C62—C61—C60	119.5 (3)
C7—C6—C9	123.4 (2)	C62—C61—C64	118.9 (3)
C5—C6—C9	117.7 (2)	C60—C61—C64	121.5 (3)
C6—C7—C2	120.3 (3)	C63—C62—C61	120.5 (3)
C6—C7—H7	119.8	C63—C62—H62	119.7
C2—C7—H7	119.8	C61—C62—H62	119.7
O3—C8—O4	126.0 (3)	C62—C63—C58	119.1 (3)
O3—C8—C4	116.2 (2)	C62—C63—H63	120.5
O4—C8—C4	117.7 (2)	C58—C63—H63	120.5
O5—C9—C6	109.6 (2)	O27—C64—O28	122.5 (3)
O5—C9—H9A	109.7	O27—C64—C61	123.2 (3)
C6—C9—H9A	109.7	O28—C64—C61	114.2 (3)
O5—C9—H9B	109.7	H36A—O36—H36B	108.0
C6—C9—H9B	109.7	H37A—O37—H37B	106.3
H9A—C9—H9B	108.2	H38A—O38—H38B	108.3

Symmetry codes: (i) x, y+1, z; (ii) x−1, y, z; (iii) x+1, y, z+1; (iv) x, y−1, z; (v) x+1, y+1, z+1; (vi) x+1, y, z; (vii) x−1, y, z−1; (viii) x−1, y−1, z−1.

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O14—H14···O27^ix	0.82	1.81	2.627 (3)	174
O28—H28···O13^ix	0.82	1.84	2.661 (3)	176
O29—H29B···O36	0.82	1.87	2.686 (5)	170
O30—H30B···O37^x	0.85	2.02	2.801 (4)	153
O30—H30C···O10^xi	0.85	1.98	2.817 (3)	167
O31—H31C···O9^xi	0.82	1.91	2.720 (3)	171
O31—H31B···O27^xii	0.82	2.12	2.935 (3)	171
O32—H32···O9	0.82	2.19	2.882 (3)	143
O33—H33A···O13^xiii	0.85	2.03	2.873 (3)	174
O33—H33B···O23^xiv	0.85	1.91	2.722 (3)	159
O34—H34B···O24^xiv	0.82	1.99	2.801 (3)	168
O34—H34C···O38	0.82	2.25	2.746 (3)	120
O36—H36A···O22^xv	0.82	2.08	2.760 (4)	140
O36—H36B···O21	0.82	2.52	3.048 (5)	124
O37—H37A···O15^i	0.82	2.40	3.225 (5)	176
O37—H37B···O18^x	0.84	2.22	3.058 (4)	176
O38—H38A···O2	0.85	2.10	2.904 (3)	159
O38—H38B···O28^xvi	0.85	2.49	3.292 (4)	159

Symmetry codes: (i) x, y+1, z; (ix) −x+2, −y+1, −z+2; (x) −x, −y+1, −z; (xi) −x+1, −y+1, −z; (xii) −x+1, −y+1, −z+1; (xiii) −x+2, −y+1, −z+1; (xiv) −x+1, −y+2, −z+1; (xv) −x, −y+1, −z+1; (xvi) x, y, z−1.

catena-Poly[[[aqua(1,10-phenanthroline)zinc(II)]\-m₂-5-(4-carboxybenzyloxy)isophthalato] dihydrate] (II)

Crystal data

[Zn(C16H10O7)(C12H8N2)(H2O)]·2H2O	Z = 2
Mr = 613.86	F(000) = 632
Triclinic, P1	Dx = 1.552 Mg m^−3
a = 10.1554 (5) Å	Mo Kα radiation, λ = 0.71073 Å
b = 11.4754 (6) Å	Cell parameters from 9927 reflections
c = 12.0367 (6) Å	θ = 3.5–37.1°
α = 78.2230 (19)°	µ = 1.00 mm^−1
β = 73.5756 (17)°	T = 298 K
γ = 82.7987 (19)°	Sheet, colourless
V = 1313.74 (12) Å^3	0.20 × 0.20 × 0.10 mm

Data collection

Bruker APEXII CCD diffractometer	8829 reflections with I > 2σ(I)
ω scans	Rint = 0.035
Absorption correction: multi-scan (SADABS; Bruker, 2001)	θmax = 36.9°, θmin = 3.5°
Tmin = 0.606, Tmax = 0.747	h = −17→15
37436 measured reflections	k = −19→19
13189 independent reflections	l = −20→17

Refinement

Refinement on F^2	18 restraints
Least-squares matrix: full	Hydrogen site location: mixed
R[F^2 > 2σ(F^2)] = 0.051	H-atom parameters constrained
wR(F^2) = 0.142	w = 1/[σ^2(Fo^2) + (0.0646P)^2 + 0.5565P] where P = (Fo^2 + 2Fc^2)/3
S = 1.02	(Δ/σ)max = 0.002
13189 reflections	Δρmax = 1.45 e Å^−3
380 parameters	Δρmin = −0.68 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. Crystallographic diffraction data for CPs (I)-(III) were collected on a Bruker Smart Apex II CCD diffractometer with a graphite monochromator of Mo-Kα radiation (λ = 0.71073 Å) at room temperature. Data reduction were processed with SAINT program and absorption corrections were performed via the SADABS (Bruker, 2001; Bruker, 2012). The structures were solved via direct methods with SHELXS-2014, and refined based on F² with full-matrix least-squares techniques (Sheldrick, 2015a; Sheldrick, 2015b). All non-hydrogen atoms were refined by using anisotropic thermal parameters until full convergence was achieved.

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

	x	y	z	Uiso*/Ueq	Occ. (<1)
Zn1	0.84998 (2)	0.37368 (2)	0.34539 (2)	0.02585 (6)
O1	0.73917 (12)	0.46610 (12)	0.22212 (12)	0.0334 (3)
O2	0.60652 (15)	0.36521 (14)	0.37687 (13)	0.0425 (3)
O3	0.09311 (13)	0.39352 (13)	0.42261 (12)	0.0373 (3)
O4	0.03748 (13)	0.42775 (15)	0.25251 (13)	0.0409 (3)
O5	0.38281 (18)	0.81016 (11)	−0.00111 (11)	0.0410 (3)
O6	0.3819 (2)	1.30500 (13)	−0.34815 (15)	0.0556 (4)
O7	0.49689 (17)	1.18555 (13)	−0.47312 (13)	0.0445 (3)
H7	0.5116	1.2490	−0.5188	0.067*
O8	0.79743 (17)	0.51779 (14)	0.43271 (16)	0.0499 (4)
H8A	0.7278	0.5545	0.4183	0.075*
H8B	0.8234	0.5485	0.4779	0.075*
N1	0.88275 (16)	0.21214 (14)	0.27260 (14)	0.0320 (3)
N2	0.82260 (14)	0.23997 (13)	0.49744 (13)	0.0281 (3)
C1	0.62172 (16)	0.43534 (14)	0.28153 (14)	0.0252 (3)
C2	0.49879 (14)	0.48264 (13)	0.23593 (13)	0.0211 (2)
C3	0.37072 (15)	0.43887 (13)	0.29483 (13)	0.0220 (2)
H3	0.3609	0.3839	0.3646	0.026*
C4	0.25745 (15)	0.47701 (13)	0.24978 (14)	0.0233 (3)
C5	0.27339 (17)	0.55932 (15)	0.14535 (15)	0.0275 (3)
H5	0.1985	0.5837	0.1140	0.033*
C6	0.40015 (17)	0.60550 (14)	0.08737 (14)	0.0261 (3)
C7	0.51262 (16)	0.56682 (13)	0.13304 (14)	0.0245 (3)
H7A	0.5975	0.5974	0.0946	0.029*
C8	0.11975 (16)	0.42880 (14)	0.31488 (15)	0.0269 (3)
C9	0.4177 (2)	0.69183 (15)	−0.02668 (15)	0.0327 (3)
H9A	0.5122	0.6851	−0.0739	0.039*
H9B	0.3582	0.6743	−0.0707	0.039*
C10	0.3971 (2)	0.90124 (15)	−0.09499 (15)	0.0315 (3)
C11	0.4396 (2)	0.88592 (15)	−0.21228 (15)	0.0328 (3)
H11	0.4602	0.8098	−0.2308	0.039*
C12	0.4505 (2)	0.98537 (15)	−0.30068 (15)	0.0317 (3)
H12	0.4804	0.9756	−0.3789	0.038*
C13	0.41750 (18)	1.09952 (15)	−0.27422 (15)	0.0297 (3)
C14	0.3741 (2)	1.11371 (16)	−0.15661 (17)	0.0382 (4)
H14	0.3516	1.1898	−0.1382	0.046*
C15	0.3643 (3)	1.01558 (17)	−0.06750 (16)	0.0408 (4)
H15	0.3359	1.0256	0.0107	0.049*
C16	0.42923 (19)	1.20686 (16)	−0.36758 (16)	0.0328 (3)
C17	0.9140 (3)	0.2009 (2)	0.1609 (2)	0.0463 (5)
H17	0.9236	0.2694	0.1035	0.056*
C18	0.9332 (3)	0.0894 (3)	0.1259 (2)	0.0593 (7)
H18	0.9569	0.0846	0.0464	0.071*
C19	0.9169 (3)	−0.0118 (2)	0.2090 (2)	0.0537 (6)
H19	0.9294	−0.0862	0.1866	0.064*
C20	0.88128 (19)	−0.00270 (17)	0.3284 (2)	0.0384 (4)
C21	0.86648 (16)	0.11220 (15)	0.35579 (17)	0.0293 (3)
C22	0.83263 (16)	0.12723 (14)	0.47658 (16)	0.0274 (3)
C23	0.81129 (19)	0.02643 (17)	0.56636 (19)	0.0358 (4)
C24	0.8265 (2)	−0.08929 (18)	0.5352 (2)	0.0472 (5)
H24	0.8128	−0.1562	0.5945	0.057*
C25	0.8601 (2)	−0.10344 (17)	0.4224 (2)	0.0475 (5)
H25	0.8698	−0.1799	0.4050	0.057*
C26	0.7772 (2)	0.0468 (2)	0.6829 (2)	0.0474 (5)
H26	0.7618	−0.0170	0.7455	0.057*
C27	0.7671 (3)	0.1602 (2)	0.7036 (2)	0.0488 (5)
H27	0.7446	0.1745	0.7803	0.059*
C28	0.7908 (2)	0.25503 (19)	0.60851 (18)	0.0402 (4)
H28	0.7840	0.3321	0.6238	0.048*
O9	0.1148 (8)	0.4067 (8)	−0.0014 (7)	0.188 (3)	0.597 (6)
H9C	0.0708	0.4457	0.0491	0.283*	0.597 (6)
H9D	0.1447	0.4610	−0.0556	0.283*	0.597 (6)
O10	0.2256 (8)	0.2537 (7)	0.0952 (8)	0.111 (3)	0.403 (6)
H10A	0.1988	0.3071	0.0481	0.167*	0.403 (6)
H10B	0.1982	0.2737	0.1601	0.167*	0.403 (6)
O11	0.9277 (4)	0.7016 (3)	0.1613 (4)	0.1433 (14)
H11A	0.9214	0.6297	0.1852	0.215*
H11B	0.8955	0.7009	0.1062	0.215*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Zn1	0.02177 (9)	0.02539 (9)	0.03255 (10)	0.00015 (6)	−0.01182 (7)	−0.00459 (7)
O1	0.0195 (5)	0.0366 (6)	0.0440 (7)	−0.0026 (4)	−0.0121 (5)	−0.0011 (5)
O2	0.0342 (7)	0.0497 (8)	0.0390 (7)	−0.0020 (6)	−0.0185 (6)	0.0146 (6)
O3	0.0286 (6)	0.0448 (7)	0.0374 (7)	−0.0128 (5)	−0.0091 (5)	0.0023 (5)
O4	0.0245 (6)	0.0635 (9)	0.0407 (7)	−0.0132 (6)	−0.0126 (5)	−0.0110 (6)
O5	0.0686 (10)	0.0255 (6)	0.0248 (6)	0.0005 (6)	−0.0115 (6)	0.0008 (4)
O6	0.0805 (12)	0.0296 (7)	0.0490 (9)	0.0157 (7)	−0.0194 (8)	0.0016 (6)
O7	0.0517 (9)	0.0319 (7)	0.0384 (7)	−0.0032 (6)	−0.0025 (6)	0.0066 (5)
O8	0.0534 (9)	0.0444 (8)	0.0718 (11)	0.0213 (7)	−0.0425 (8)	−0.0338 (8)
N1	0.0316 (7)	0.0310 (7)	0.0353 (7)	0.0020 (5)	−0.0109 (6)	−0.0094 (6)
N2	0.0251 (6)	0.0285 (6)	0.0330 (7)	0.0017 (5)	−0.0110 (5)	−0.0077 (5)
C1	0.0225 (6)	0.0245 (6)	0.0318 (7)	−0.0001 (5)	−0.0136 (6)	−0.0044 (5)
C2	0.0184 (5)	0.0220 (6)	0.0240 (6)	−0.0015 (5)	−0.0087 (5)	−0.0021 (5)
C3	0.0195 (6)	0.0226 (6)	0.0237 (6)	−0.0024 (5)	−0.0075 (5)	−0.0005 (5)
C4	0.0196 (6)	0.0235 (6)	0.0289 (7)	−0.0017 (5)	−0.0097 (5)	−0.0049 (5)
C5	0.0248 (7)	0.0301 (7)	0.0306 (7)	0.0009 (6)	−0.0154 (6)	−0.0024 (6)
C6	0.0293 (7)	0.0234 (6)	0.0254 (7)	−0.0002 (5)	−0.0112 (6)	0.0002 (5)
C7	0.0234 (6)	0.0234 (6)	0.0263 (7)	−0.0046 (5)	−0.0076 (5)	0.0003 (5)
C8	0.0198 (6)	0.0256 (7)	0.0371 (8)	−0.0021 (5)	−0.0093 (6)	−0.0069 (6)
C9	0.0448 (10)	0.0255 (7)	0.0264 (7)	0.0016 (7)	−0.0121 (7)	0.0003 (6)
C10	0.0434 (9)	0.0245 (7)	0.0260 (7)	−0.0006 (6)	−0.0120 (7)	0.0000 (5)
C11	0.0451 (10)	0.0234 (7)	0.0265 (7)	0.0019 (6)	−0.0080 (7)	−0.0017 (5)
C12	0.0397 (9)	0.0269 (7)	0.0254 (7)	−0.0002 (6)	−0.0072 (6)	−0.0008 (6)
C13	0.0321 (8)	0.0245 (7)	0.0315 (8)	−0.0002 (6)	−0.0114 (6)	0.0007 (6)
C14	0.0561 (12)	0.0237 (7)	0.0362 (9)	0.0004 (7)	−0.0160 (8)	−0.0050 (6)
C15	0.0673 (14)	0.0284 (8)	0.0274 (8)	−0.0002 (8)	−0.0147 (8)	−0.0056 (6)
C16	0.0332 (8)	0.0276 (7)	0.0357 (8)	−0.0003 (6)	−0.0129 (7)	0.0026 (6)
C17	0.0545 (13)	0.0466 (11)	0.0398 (10)	0.0011 (10)	−0.0132 (9)	−0.0137 (9)
C18	0.0717 (17)	0.0623 (15)	0.0506 (13)	0.0062 (13)	−0.0161 (12)	−0.0319 (12)
C19	0.0562 (14)	0.0448 (12)	0.0708 (16)	0.0079 (10)	−0.0212 (12)	−0.0350 (12)
C20	0.0306 (8)	0.0307 (8)	0.0608 (12)	0.0032 (7)	−0.0187 (8)	−0.0174 (8)
C21	0.0217 (6)	0.0267 (7)	0.0431 (9)	0.0017 (5)	−0.0128 (6)	−0.0108 (6)
C22	0.0192 (6)	0.0258 (7)	0.0385 (8)	0.0000 (5)	−0.0111 (6)	−0.0050 (6)
C23	0.0266 (7)	0.0311 (8)	0.0485 (10)	−0.0041 (6)	−0.0124 (7)	0.0005 (7)
C24	0.0404 (10)	0.0270 (8)	0.0726 (15)	−0.0062 (7)	−0.0195 (10)	0.0033 (9)
C25	0.0420 (10)	0.0249 (8)	0.0812 (17)	−0.0010 (7)	−0.0239 (11)	−0.0125 (9)
C26	0.0415 (11)	0.0482 (12)	0.0445 (11)	−0.0077 (9)	−0.0098 (9)	0.0102 (9)
C27	0.0526 (13)	0.0554 (13)	0.0340 (10)	0.0013 (10)	−0.0081 (9)	−0.0057 (9)
C28	0.0456 (11)	0.0402 (10)	0.0352 (9)	0.0027 (8)	−0.0109 (8)	−0.0111 (7)
O9	0.207 (4)	0.213 (5)	0.163 (5)	−0.147 (3)	−0.029 (3)	−0.022 (3)
O10	0.099 (4)	0.119 (4)	0.122 (4)	−0.021 (3)	−0.011 (3)	−0.051 (3)
O11	0.147 (3)	0.0813 (18)	0.163 (3)	0.0139 (18)	0.002 (2)	−0.0073 (19)

Geometric parameters (Å, º)

Zn1—O4^i	2.0174 (13)	C10—C11	1.396 (2)
Zn1—O8	2.0724 (14)	C11—C12	1.384 (2)
Zn1—N2	2.1104 (15)	C11—H11	0.9300
Zn1—O1	2.1437 (13)	C12—C13	1.389 (2)
Zn1—N1	2.1583 (15)	C12—H12	0.9300
Zn1—O2	2.4045 (14)	C13—C14	1.396 (3)
O1—C1	1.256 (2)	C13—C16	1.480 (2)
O2—C1	1.242 (2)	C14—C15	1.380 (3)
O3—C8	1.238 (2)	C14—H14	0.9300
O4—C8	1.274 (2)	C15—H15	0.9300
O4—Zn1^ii	2.0174 (13)	C17—C18	1.401 (3)
O5—C10	1.361 (2)	C17—H17	0.9300
O5—C9	1.433 (2)	C18—C19	1.362 (4)
O6—C16	1.209 (2)	C18—H18	0.9300
O7—C16	1.318 (2)	C19—C20	1.402 (3)
O7—H7	0.8199	C19—H19	0.9300
O8—H8A	0.8202	C20—C21	1.403 (2)
O8—H8B	0.8197	C20—C25	1.433 (3)
N1—C17	1.320 (3)	C21—C22	1.438 (3)
N1—C21	1.353 (2)	C22—C23	1.405 (2)
N2—C28	1.326 (2)	C23—C26	1.407 (3)
N2—C22	1.354 (2)	C23—C24	1.431 (3)
C1—C2	1.500 (2)	C24—C25	1.342 (4)
C2—C7	1.391 (2)	C24—H24	0.9300
C2—C3	1.394 (2)	C25—H25	0.9300
C3—C4	1.392 (2)	C26—C27	1.361 (4)
C3—H3	0.9300	C26—H26	0.9300
C4—C5	1.392 (2)	C27—C28	1.398 (3)
C4—C8	1.508 (2)	C27—H27	0.9300
C5—C6	1.392 (2)	C28—H28	0.9300
C5—H5	0.9300	O9—H9C	0.8226
C6—C7	1.390 (2)	O9—H9D	0.8218
C6—C9	1.499 (2)	O10—H10A	0.8212
C7—H7A	0.9300	O10—H10B	0.8207
C9—H9A	0.9700	O11—H11A	0.8207
C9—H9B	0.9700	O11—H11B	0.8208
C10—C15	1.396 (2)
O4^i—Zn1—O8	94.41 (7)	O5—C10—C11	124.32 (15)
O4^i—Zn1—N2	122.07 (6)	C15—C10—C11	120.20 (15)
O8—Zn1—N2	96.44 (6)	C12—C11—C10	119.25 (16)
O4^i—Zn1—O1	97.08 (5)	C12—C11—H11	120.4
O8—Zn1—O1	88.62 (6)	C10—C11—H11	120.4
N2—Zn1—O1	139.79 (5)	C11—C12—C13	120.97 (16)
O4^i—Zn1—N1	92.88 (6)	C11—C12—H12	119.5
O8—Zn1—N1	172.36 (7)	C13—C12—H12	119.5
N2—Zn1—N1	77.68 (6)	C12—C13—C14	119.27 (15)
O1—Zn1—N1	92.77 (6)	C12—C13—C16	121.70 (16)
O4^i—Zn1—O2	153.78 (5)	C14—C13—C16	119.02 (16)
O8—Zn1—O2	85.79 (6)	C15—C14—C13	120.45 (16)
N2—Zn1—O2	83.84 (5)	C15—C14—H14	119.8
O1—Zn1—O2	56.69 (5)	C13—C14—H14	119.8
N1—Zn1—O2	88.70 (6)	C14—C15—C10	119.84 (17)
C1—O1—Zn1	97.09 (10)	C14—C15—H15	120.1
C1—O2—Zn1	85.35 (10)	C10—C15—H15	120.1
C8—O4—Zn1^ii	114.34 (12)	O6—C16—O7	123.37 (17)
C10—O5—C9	116.70 (13)	O6—C16—C13	122.85 (18)
C16—O7—H7	109.4	O7—C16—C13	113.78 (15)
Zn1—O8—H8A	109.4	N1—C17—C18	122.3 (2)
Zn1—O8—H8B	139.9	N1—C17—H17	118.8
H8A—O8—H8B	110.6	C18—C17—H17	118.8
C17—N1—C21	118.50 (17)	C19—C18—C17	119.6 (2)
C17—N1—Zn1	128.40 (15)	C19—C18—H18	120.2
C21—N1—Zn1	113.10 (11)	C17—C18—H18	120.2
C28—N2—C22	117.84 (16)	C18—C19—C20	119.4 (2)
C28—N2—Zn1	127.45 (13)	C18—C19—H19	120.3
C22—N2—Zn1	114.63 (11)	C20—C19—H19	120.3
O2—C1—O1	120.74 (15)	C19—C20—C21	117.3 (2)
O2—C1—C2	119.67 (14)	C19—C20—C25	123.74 (19)
O1—C1—C2	119.58 (14)	C21—C20—C25	119.0 (2)
C7—C2—C3	119.74 (13)	N1—C21—C20	122.80 (18)
C7—C2—C1	120.44 (13)	N1—C21—C22	117.25 (14)
C3—C2—C1	119.77 (13)	C20—C21—C22	119.96 (17)
C4—C3—C2	120.35 (13)	N2—C22—C23	123.30 (17)
C4—C3—H3	119.8	N2—C22—C21	117.28 (15)
C2—C3—H3	119.8	C23—C22—C21	119.42 (16)
C5—C4—C3	119.31 (14)	C22—C23—C26	116.85 (18)
C5—C4—C8	121.14 (14)	C22—C23—C24	119.1 (2)
C3—C4—C8	119.55 (14)	C26—C23—C24	124.1 (2)
C4—C5—C6	120.72 (14)	C25—C24—C23	121.5 (2)
C4—C5—H5	119.6	C25—C24—H24	119.3
C6—C5—H5	119.6	C23—C24—H24	119.3
C7—C6—C5	119.51 (14)	C24—C25—C20	121.09 (18)
C7—C6—C9	119.90 (15)	C24—C25—H25	119.5
C5—C6—C9	120.52 (15)	C20—C25—H25	119.5
C6—C7—C2	120.33 (14)	C27—C26—C23	119.74 (19)
C6—C7—H7A	119.8	C27—C26—H26	120.1
C2—C7—H7A	119.8	C23—C26—H26	120.1
O3—C8—O4	124.34 (15)	C26—C27—C28	119.4 (2)
O3—C8—C4	119.68 (14)	C26—C27—H27	120.3
O4—C8—C4	115.98 (15)	C28—C27—H27	120.3
O5—C9—C6	108.48 (14)	N2—C28—C27	122.9 (2)
O5—C9—H9A	110.0	N2—C28—H28	118.5
C6—C9—H9A	110.0	C27—C28—H28	118.5
O5—C9—H9B	110.0	H9C—O9—H9D	100.1
C6—C9—H9B	110.0	H10A—O10—H10B	107.3
H9A—C9—H9B	108.4	H11A—O11—H11B	92.7
O5—C10—C15	115.48 (15)
Zn1—O2—C1—O1	3.35 (17)	C12—C13—C16—O6	168.4 (2)
Zn1—O2—C1—C2	−177.47 (13)	C14—C13—C16—O6	−12.6 (3)
Zn1—O1—C1—O2	−3.78 (19)	C12—C13—C16—O7	−12.2 (3)
Zn1—O1—C1—C2	177.04 (12)	C14—C13—C16—O7	166.85 (19)
O2—C1—C2—C7	176.04 (16)	C21—N1—C17—C18	−1.2 (3)
O1—C1—C2—C7	−4.8 (2)	Zn1—N1—C17—C18	179.65 (19)
O2—C1—C2—C3	−6.2 (2)	N1—C17—C18—C19	1.2 (4)
O1—C1—C2—C3	172.98 (15)	C17—C18—C19—C20	0.0 (4)
C7—C2—C3—C4	1.4 (2)	C18—C19—C20—C21	−1.1 (3)
C1—C2—C3—C4	−176.34 (14)	C18—C19—C20—C25	179.2 (2)
C2—C3—C4—C5	0.0 (2)	C17—N1—C21—C20	−0.1 (3)
C2—C3—C4—C8	−179.89 (14)	Zn1—N1—C21—C20	179.23 (13)
C3—C4—C5—C6	−1.4 (2)	C17—N1—C21—C22	179.93 (17)
C8—C4—C5—C6	178.44 (15)	Zn1—N1—C21—C22	−0.77 (18)
C4—C5—C6—C7	1.5 (2)	C19—C20—C21—N1	1.2 (3)
C4—C5—C6—C9	178.47 (15)	C25—C20—C21—N1	−179.08 (17)
C5—C6—C7—C2	0.0 (2)	C19—C20—C21—C22	−178.81 (18)
C9—C6—C7—C2	−177.06 (14)	C25—C20—C21—C22	0.9 (3)
C3—C2—C7—C6	−1.4 (2)	C28—N2—C22—C23	−0.1 (2)
C1—C2—C7—C6	176.35 (14)	Zn1—N2—C22—C23	−176.94 (13)
Zn1^ii—O4—C8—O3	4.2 (2)	C28—N2—C22—C21	179.69 (16)
Zn1^ii—O4—C8—C4	−175.78 (10)	Zn1—N2—C22—C21	2.85 (18)
C5—C4—C8—O3	−153.39 (16)	N1—C21—C22—N2	−1.4 (2)
C3—C4—C8—O3	26.5 (2)	C20—C21—C22—N2	178.62 (15)
C5—C4—C8—O4	26.5 (2)	N1—C21—C22—C23	178.42 (15)
C3—C4—C8—O4	−153.58 (16)	C20—C21—C22—C23	−1.6 (2)
C10—O5—C9—C6	177.91 (16)	N2—C22—C23—C26	0.3 (3)
C7—C6—C9—O5	−94.92 (19)	C21—C22—C23—C26	−179.45 (17)
C5—C6—C9—O5	88.1 (2)	N2—C22—C23—C24	−178.98 (16)
C9—O5—C10—C15	−179.14 (19)	C21—C22—C23—C24	1.2 (2)
C9—O5—C10—C11	1.7 (3)	C22—C23—C24—C25	−0.3 (3)
O5—C10—C11—C12	−179.96 (19)	C26—C23—C24—C25	−179.5 (2)
C15—C10—C11—C12	0.9 (3)	C23—C24—C25—C20	−0.4 (3)
C10—C11—C12—C13	−1.2 (3)	C19—C20—C25—C24	179.8 (2)
C11—C12—C13—C14	0.7 (3)	C21—C20—C25—C24	0.1 (3)
C11—C12—C13—C16	179.71 (18)	C22—C23—C26—C27	−0.2 (3)
C12—C13—C14—C15	0.2 (3)	C24—C23—C26—C27	179.0 (2)
C16—C13—C14—C15	−178.9 (2)	C23—C26—C27—C28	−0.1 (4)
C13—C14—C15—C10	−0.4 (3)	C22—N2—C28—C27	−0.2 (3)
O5—C10—C15—C14	−179.3 (2)	Zn1—N2—C28—C27	176.16 (16)
C11—C10—C15—C14	−0.1 (3)	C26—C27—C28—N2	0.3 (4)

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

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O7—H7···O2^iii	0.82	1.80	2.5825 (19)	159
O8—H8A···O6^iv	0.82	2.02	2.786 (2)	155
O8—H8B···O3^v	0.82	1.91	2.722 (2)	172
O9—H9C···O4	0.82	2.34	2.986 (8)	135
O9—H9C···O9^vi	0.82	2.48	2.96 (2)	118
O9—H9D···O1^vii	0.82	2.08	2.849 (7)	155
O10—H10B···O4	0.82	2.47	3.125 (7)	138
O11—H11A···O4^i	0.82	2.55	3.276 (4)	148
O11—H11B···O9^vii	0.82	1.97	2.648 (8)	140

Symmetry codes: (i) x+1, y, z; (iii) x, y+1, z−1; (iv) −x+1, −y+2, −z; (v) −x+1, −y+1, −z+1; (vi) −x, −y+1, −z; (vii) −x+1, −y+1, −z.

Poly[diaquatetrakis(4,4'-bipyridine)bis[µ₆-5-(4-carboxylatobenzyloxy)isophthalato]di-µ₃-formato-di-µ₃-hydroxido-pentazinc(II)] (III)

Crystal data

[Zn5(C16H9O7)2(CHO2)2(OH)2(C10H8N2)4(H2O)2]	Z = 1
Mr = 1738.13	F(000) = 884
Triclinic, P1	Dx = 1.673 Mg m^−3
a = 10.7681 (4) Å	Mo Kα radiation, λ = 0.71073 Å
b = 11.4698 (5) Å	Cell parameters from 9858 reflections
c = 14.7034 (6) Å	θ = 2.9–28.3°
α = 99.5851 (12)°	µ = 1.80 mm^−1
β = 99.7806 (12)°	T = 298 K
γ = 100.1465 (11)°	Rod, colourless
V = 1725.11 (12) Å^3	0.40 × 0.20 × 0.10 mm

Data collection

Bruker APEXII CCD diffractometer	7343 reflections with I > 2σ(I)
ω scans	Rint = 0.021
Absorption correction: multi-scan (SADABS; Bruker, 2001)	θmax = 28.3°, θmin = 2.9°
Tmin = 0.578, Tmax = 0.746	h = −10→14
24269 measured reflections	k = −15→15
8473 independent reflections	l = −19→19

Refinement

Refinement on F^2	1 restraint
Least-squares matrix: full	Hydrogen site location: mixed
R[F^2 > 2σ(F^2)] = 0.029	H-atom parameters constrained
wR(F^2) = 0.069	w = 1/[σ^2(Fo^2) + (0.0245P)^2 + 1.5092P] where P = (Fo^2 + 2Fc^2)/3
S = 1.05	(Δ/σ)max = 0.001
8473 reflections	Δρmax = 0.47 e Å^−3
493 parameters	Δρmin = −0.49 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. Crystallographic diffraction data for CPs (I)-(III) were collected on a Bruker Smart Apex II CCD diffractometer with a graphite monochromator of Mo-Kα radiation (λ = 0.71073 Å) at room temperature. Data reduction were processed with SAINT program and absorption corrections were performed via the SADABS (Bruker, 2001; Bruker, 2012). The structures were solved via direct methods with SHELXS-2014, and refined based on F² with full-matrix least-squares techniques (Sheldrick, 2015a; Sheldrick, 2015b). All non-hydrogen atoms were refined by using anisotropic thermal parameters until full convergence was achieved.

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

	x	y	z	Uiso*/Ueq
Zn1	0.41943 (2)	0.58030 (2)	0.33152 (2)	0.01857 (6)
Zn2	0.51593 (2)	0.52993 (2)	0.12432 (2)	0.01831 (6)
Zn3	0.0000	0.5000	0.0000	0.01952 (7)
N1	0.43156 (16)	0.40180 (15)	0.36475 (12)	0.0247 (3)
N2	0.43322 (16)	−0.21871 (15)	0.34854 (13)	0.0284 (4)
N3	0.52248 (16)	0.72038 (14)	0.12356 (12)	0.0234 (3)
N4	0.52418 (16)	1.33970 (14)	0.12285 (12)	0.0250 (3)
O1	0.68144 (13)	0.57388 (13)	0.23745 (9)	0.0259 (3)
O2	0.61370 (12)	0.62253 (12)	0.37220 (10)	0.0246 (3)
O3	1.12442 (14)	0.47396 (15)	0.27278 (10)	0.0365 (4)
O4	1.26945 (12)	0.58443 (12)	0.39692 (9)	0.0227 (3)
O5	1.04549 (19)	0.88253 (14)	0.63216 (12)	0.0452 (4)
O6	0.9456 (3)	1.19974 (16)	1.00090 (13)	0.0647 (6)
O7	0.96088 (15)	1.33297 (13)	0.90640 (10)	0.0317 (3)
O8	0.38256 (12)	0.52467 (12)	0.19883 (9)	0.0232 (3)
H8A	0.3101	0.5163	0.1669	0.035*
O9	0.37382 (12)	0.47321 (12)	−0.01679 (9)	0.0201 (3)
O10	0.19251 (12)	0.48316 (14)	0.03385 (9)	0.0276 (3)
O11	−0.04930 (13)	0.41016 (13)	0.10764 (9)	0.0273 (3)
H11C	0.0096	0.4312	0.1542	0.041*
H11B	−0.0564	0.3373	0.0892	0.041*
C1	0.69815 (16)	0.60245 (15)	0.32513 (13)	0.0181 (4)
C2	0.83225 (16)	0.61642 (16)	0.38234 (13)	0.0181 (3)
C3	0.86212 (18)	0.67324 (17)	0.47696 (13)	0.0220 (4)
H3	0.7983	0.7003	0.5048	0.026*
C4	0.98548 (18)	0.69027 (17)	0.53052 (13)	0.0218 (4)
C5	1.07941 (17)	0.64785 (17)	0.48890 (13)	0.0207 (4)
H5	1.1624	0.6590	0.5243	0.025*
C6	1.05137 (16)	0.58879 (16)	0.39482 (13)	0.0178 (3)
C7	0.92757 (16)	0.57357 (16)	0.34194 (13)	0.0183 (3)
H7	0.9083	0.5344	0.2790	0.022*
C8	1.15489 (17)	0.54426 (17)	0.35035 (13)	0.0196 (4)
C9	1.0155 (2)	0.75553 (19)	0.63185 (14)	0.0292 (4)
H9A	0.9419	0.7364	0.6607	0.035*
H9B	1.0883	0.7317	0.6670	0.035*
C10	1.0283 (2)	0.96143 (19)	0.70759 (15)	0.0305 (5)
C11	1.0339 (2)	1.0796 (2)	0.69535 (16)	0.0354 (5)
H11A	1.0513	1.1008	0.6398	0.043*
C12	1.0135 (2)	1.16559 (19)	0.76603 (15)	0.0322 (5)
H12	1.0173	1.2445	0.7574	0.039*
C13	0.9876 (2)	1.13606 (18)	0.84963 (14)	0.0278 (4)
C14	0.9858 (2)	1.01857 (19)	0.86166 (14)	0.0314 (5)
H14	0.9703	0.9978	0.9178	0.038*
C15	1.0067 (2)	0.93086 (19)	0.79161 (15)	0.0302 (4)
H15	1.0062	0.8526	0.8011	0.036*
C16	0.9625 (2)	1.23029 (19)	0.92573 (15)	0.0319 (5)
C17	0.3333 (2)	0.3129 (2)	0.31646 (18)	0.0360 (5)
H17	0.2630	0.3336	0.2814	0.043*
C18	0.3308 (2)	0.1927 (2)	0.31594 (18)	0.0369 (5)
H18	0.2599	0.1343	0.2813	0.044*
C19	0.43397 (19)	0.15844 (17)	0.36717 (14)	0.0243 (4)
C20	0.5346 (2)	0.25099 (19)	0.41887 (15)	0.0310 (5)
H20	0.6052	0.2332	0.4557	0.037*
C21	0.5296 (2)	0.36940 (18)	0.41536 (15)	0.0295 (4)
H21	0.5984	0.4299	0.4502	0.035*
C22	0.43494 (19)	0.02873 (18)	0.36358 (14)	0.0253 (4)
C23	0.3213 (2)	−0.0578 (2)	0.3382 (2)	0.0446 (6)
H23	0.2427	−0.0344	0.3260	0.053*
C24	0.3244 (2)	−0.1781 (2)	0.3311 (2)	0.0470 (7)
H24	0.2466	−0.2343	0.3132	0.056*
C25	0.5422 (2)	−0.13569 (19)	0.37404 (17)	0.0345 (5)
H25	0.6193	−0.1615	0.3874	0.041*
C26	0.5475 (2)	−0.01316 (19)	0.38177 (18)	0.0363 (5)
H26	0.6267	0.0410	0.3992	0.044*
C27	0.6316 (2)	0.80331 (19)	0.14414 (18)	0.0360 (5)
H27	0.7090	0.7782	0.1576	0.043*
C28	0.6361 (2)	0.92474 (19)	0.14651 (19)	0.0391 (6)
H28	0.7151	0.9790	0.1612	0.047*
C29	0.52268 (19)	0.96589 (17)	0.12697 (14)	0.0234 (4)
C30	0.4094 (2)	0.87876 (19)	0.10614 (18)	0.0360 (5)
H30	0.3304	0.9010	0.0923	0.043*
C31	0.4136 (2)	0.75968 (18)	0.10591 (17)	0.0335 (5)
H31	0.3360	0.7035	0.0927	0.040*
C32	0.5231 (2)	1.09531 (17)	0.12678 (14)	0.0246 (4)
C33	0.6361 (2)	1.1827 (2)	0.1496 (2)	0.0469 (7)
H33	0.7147	1.1611	0.1671	0.056*
C34	0.6324 (2)	1.3017 (2)	0.1463 (2)	0.0441 (6)
H34	0.7099	1.3582	0.1613	0.053*
C35	0.4159 (2)	1.2566 (2)	0.10091 (19)	0.0380 (5)
H35	0.3387	1.2809	0.0842	0.046*
C36	0.4113 (2)	1.1357 (2)	0.1014 (2)	0.0402 (6)
H36	0.3323	1.0811	0.0845	0.048*
C37	0.25284 (17)	0.46263 (17)	−0.02971 (13)	0.0201 (4)
H37	0.2058	0.4377	−0.0913	0.024*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Zn1	0.01454 (10)	0.02173 (11)	0.02076 (11)	0.00599 (8)	0.00549 (8)	0.00380 (8)
Zn2	0.01976 (10)	0.01789 (10)	0.01922 (11)	0.00592 (8)	0.00667 (8)	0.00436 (8)
Zn3	0.01254 (13)	0.02454 (16)	0.01961 (15)	0.00519 (11)	0.00257 (11)	−0.00135 (12)
N1	0.0248 (8)	0.0227 (8)	0.0304 (9)	0.0093 (7)	0.0078 (7)	0.0090 (7)
N2	0.0251 (8)	0.0209 (8)	0.0401 (10)	0.0073 (7)	0.0068 (8)	0.0063 (7)
N3	0.0266 (8)	0.0189 (8)	0.0256 (8)	0.0061 (6)	0.0073 (7)	0.0040 (6)
N4	0.0300 (9)	0.0196 (8)	0.0273 (9)	0.0072 (7)	0.0080 (7)	0.0060 (7)
O1	0.0194 (6)	0.0342 (8)	0.0217 (7)	0.0070 (6)	−0.0010 (5)	0.0030 (6)
O2	0.0145 (6)	0.0289 (7)	0.0301 (7)	0.0073 (5)	0.0046 (5)	0.0021 (6)
O3	0.0254 (7)	0.0546 (10)	0.0251 (7)	0.0176 (7)	0.0005 (6)	−0.0096 (7)
O4	0.0141 (6)	0.0313 (7)	0.0235 (7)	0.0075 (5)	0.0057 (5)	0.0028 (6)
O5	0.0687 (12)	0.0274 (8)	0.0364 (9)	−0.0024 (8)	0.0301 (9)	−0.0088 (7)
O6	0.131 (2)	0.0319 (9)	0.0394 (10)	0.0183 (11)	0.0419 (12)	0.0026 (8)
O7	0.0383 (8)	0.0242 (7)	0.0278 (8)	0.0071 (6)	0.0025 (6)	−0.0045 (6)
O8	0.0149 (6)	0.0357 (8)	0.0184 (6)	0.0049 (5)	0.0025 (5)	0.0055 (6)
O9	0.0136 (6)	0.0263 (7)	0.0220 (6)	0.0065 (5)	0.0052 (5)	0.0051 (5)
O10	0.0144 (6)	0.0470 (9)	0.0213 (7)	0.0093 (6)	0.0040 (5)	0.0032 (6)
O11	0.0267 (7)	0.0309 (7)	0.0211 (7)	0.0062 (6)	0.0017 (6)	−0.0006 (6)
C1	0.0151 (8)	0.0135 (8)	0.0262 (9)	0.0047 (6)	0.0028 (7)	0.0047 (7)
C2	0.0137 (8)	0.0185 (8)	0.0221 (9)	0.0045 (7)	0.0031 (7)	0.0033 (7)
C3	0.0184 (8)	0.0239 (9)	0.0245 (9)	0.0079 (7)	0.0067 (7)	0.0005 (7)
C4	0.0219 (9)	0.0222 (9)	0.0195 (9)	0.0051 (7)	0.0040 (7)	−0.0009 (7)
C5	0.0157 (8)	0.0224 (9)	0.0219 (9)	0.0041 (7)	0.0010 (7)	0.0011 (7)
C6	0.0155 (8)	0.0191 (8)	0.0200 (9)	0.0051 (7)	0.0047 (7)	0.0045 (7)
C7	0.0157 (8)	0.0197 (8)	0.0183 (8)	0.0031 (7)	0.0022 (7)	0.0026 (7)
C8	0.0169 (8)	0.0247 (9)	0.0198 (9)	0.0088 (7)	0.0043 (7)	0.0060 (7)
C9	0.0305 (10)	0.0289 (10)	0.0245 (10)	0.0073 (9)	0.0042 (8)	−0.0045 (8)
C10	0.0308 (11)	0.0285 (11)	0.0261 (10)	0.0000 (9)	0.0076 (9)	−0.0070 (8)
C11	0.0456 (13)	0.0317 (11)	0.0266 (11)	−0.0006 (10)	0.0148 (10)	0.0007 (9)
C12	0.0374 (12)	0.0239 (10)	0.0323 (11)	0.0019 (9)	0.0070 (9)	0.0021 (8)
C13	0.0299 (10)	0.0242 (10)	0.0242 (10)	0.0031 (8)	0.0025 (8)	−0.0036 (8)
C14	0.0425 (12)	0.0291 (11)	0.0192 (10)	0.0052 (9)	0.0054 (9)	−0.0008 (8)
C15	0.0369 (11)	0.0238 (10)	0.0260 (10)	0.0052 (9)	0.0037 (9)	−0.0011 (8)
C16	0.0351 (11)	0.0267 (11)	0.0289 (11)	0.0037 (9)	0.0062 (9)	−0.0052 (8)
C17	0.0224 (10)	0.0302 (11)	0.0558 (15)	0.0082 (9)	0.0011 (10)	0.0141 (10)
C18	0.0239 (10)	0.0255 (11)	0.0567 (15)	0.0031 (8)	−0.0035 (10)	0.0091 (10)
C19	0.0271 (10)	0.0216 (9)	0.0260 (10)	0.0074 (8)	0.0060 (8)	0.0072 (8)
C20	0.0317 (11)	0.0267 (10)	0.0324 (11)	0.0098 (9)	−0.0049 (9)	0.0080 (9)
C21	0.0331 (11)	0.0229 (10)	0.0288 (11)	0.0048 (8)	−0.0020 (9)	0.0044 (8)
C22	0.0272 (10)	0.0218 (9)	0.0278 (10)	0.0073 (8)	0.0046 (8)	0.0061 (8)
C23	0.0247 (11)	0.0275 (11)	0.083 (2)	0.0101 (9)	0.0057 (12)	0.0171 (12)
C24	0.0243 (11)	0.0253 (11)	0.089 (2)	0.0041 (9)	0.0019 (12)	0.0148 (12)
C25	0.0247 (10)	0.0253 (10)	0.0532 (14)	0.0096 (8)	0.0038 (10)	0.0068 (10)
C26	0.0234 (10)	0.0235 (10)	0.0576 (15)	0.0032 (8)	0.0001 (10)	0.0059 (10)
C27	0.0249 (10)	0.0232 (10)	0.0606 (15)	0.0079 (8)	0.0070 (10)	0.0088 (10)
C28	0.0253 (10)	0.0214 (10)	0.0673 (17)	0.0011 (8)	0.0044 (11)	0.0093 (10)
C29	0.0290 (10)	0.0181 (9)	0.0233 (9)	0.0057 (8)	0.0053 (8)	0.0042 (7)
C30	0.0241 (10)	0.0253 (10)	0.0583 (15)	0.0087 (8)	0.0019 (10)	0.0110 (10)
C31	0.0241 (10)	0.0199 (10)	0.0535 (14)	0.0017 (8)	0.0029 (10)	0.0078 (9)
C32	0.0302 (10)	0.0192 (9)	0.0253 (10)	0.0063 (8)	0.0063 (8)	0.0048 (7)
C33	0.0304 (12)	0.0240 (11)	0.081 (2)	0.0069 (9)	−0.0064 (12)	0.0118 (12)
C34	0.0306 (12)	0.0215 (11)	0.0740 (18)	0.0020 (9)	−0.0028 (12)	0.0098 (11)
C35	0.0294 (11)	0.0258 (11)	0.0614 (16)	0.0100 (9)	0.0072 (11)	0.0143 (10)
C36	0.0269 (11)	0.0237 (11)	0.0695 (17)	0.0034 (9)	0.0078 (11)	0.0127 (11)
C37	0.0157 (8)	0.0237 (9)	0.0201 (9)	0.0057 (7)	0.0020 (7)	0.0025 (7)

Geometric parameters (Å, º)

Zn1—O8	1.8985 (13)	C6—C7	1.390 (2)
Zn1—O4^i	2.0186 (13)	C6—C8	1.506 (2)
Zn1—O2	2.0223 (13)	C7—H7	0.9300
Zn1—N1	2.2030 (16)	C9—H9A	0.9700
Zn1—N2^ii	2.2524 (17)	C9—H9B	0.9700
Zn2—O8	1.9473 (13)	C10—C15	1.384 (3)
Zn2—O9^iii	2.1317 (13)	C10—C11	1.389 (3)
Zn2—O1	2.1435 (13)	C11—C12	1.383 (3)
Zn2—N3	2.1751 (16)	C11—H11A	0.9300
Zn2—N4^iv	2.1960 (16)	C12—C13	1.388 (3)
Zn2—O9	2.2783 (13)	C12—H12	0.9300
Zn3—O7^v	2.0934 (14)	C13—C14	1.385 (3)
Zn3—O7^vi	2.0934 (14)	C13—C16	1.515 (3)
Zn3—O10^vii	2.0987 (13)	C14—C15	1.392 (3)
Zn3—O10	2.0987 (13)	C14—H14	0.9300
Zn3—O11^vii	2.1176 (14)	C15—H15	0.9300
Zn3—O11	2.1176 (14)	C17—C18	1.373 (3)
N1—C21	1.330 (3)	C17—H17	0.9300
N1—C17	1.337 (3)	C18—C19	1.388 (3)
N2—C25	1.328 (3)	C18—H18	0.9300
N2—C24	1.337 (3)	C19—C20	1.387 (3)
N2—Zn1^iv	2.2525 (17)	C19—C22	1.482 (3)
N3—C27	1.329 (3)	C20—C21	1.378 (3)
N3—C31	1.330 (3)	C20—H20	0.9300
N4—C35	1.323 (3)	C21—H21	0.9300
N4—C34	1.326 (3)	C22—C26	1.382 (3)
N4—Zn2^ii	2.1960 (16)	C22—C23	1.384 (3)
O1—C1	1.250 (2)	C23—C24	1.374 (3)
O2—C1	1.262 (2)	C23—H23	0.9300
O3—C8	1.238 (2)	C24—H24	0.9300
O4—C8	1.269 (2)	C25—C26	1.381 (3)
O4—Zn1^viii	2.0186 (13)	C25—H25	0.9300
O5—C10	1.370 (2)	C26—H26	0.9300
O5—C9	1.434 (3)	C27—C28	1.379 (3)
O6—C16	1.246 (3)	C27—H27	0.9300
O7—C16	1.259 (3)	C28—C29	1.388 (3)
O7—Zn3^ix	2.0934 (14)	C28—H28	0.9300
O8—H8A	0.8198	C29—C30	1.387 (3)
O9—C37	1.265 (2)	C29—C32	1.484 (3)
O9—Zn2^iii	2.1317 (13)	C30—C31	1.374 (3)
O10—C37	1.240 (2)	C30—H30	0.9300
O11—H11C	0.8201	C31—H31	0.9300
O11—H11B	0.8201	C32—C36	1.380 (3)
C1—C2	1.510 (2)	C32—C33	1.385 (3)
C2—C7	1.391 (2)	C33—C34	1.382 (3)
C2—C3	1.391 (3)	C33—H33	0.9300
C3—C4	1.387 (3)	C34—H34	0.9300
C3—H3	0.9300	C35—C36	1.379 (3)
C4—C5	1.385 (3)	C35—H35	0.9300
C4—C9	1.505 (3)	C36—H36	0.9300
C5—C6	1.392 (2)	C37—H37	0.9300
C5—H5	0.9300
O8—Zn1—O4^i	117.95 (5)	O5—C9—C4	107.03 (17)
O8—Zn1—O2	106.38 (6)	O5—C9—H9A	110.3
O4^i—Zn1—O2	135.67 (5)	C4—C9—H9A	110.3
O8—Zn1—N1	94.99 (6)	O5—C9—H9B	110.3
O4^i—Zn1—N1	89.80 (6)	C4—C9—H9B	110.3
O2—Zn1—N1	86.21 (6)	H9A—C9—H9B	108.6
O8—Zn1—N2^ii	103.51 (6)	O5—C10—C15	124.8 (2)
O4^i—Zn1—N2^ii	84.47 (6)	O5—C10—C11	115.2 (2)
O2—Zn1—N2^ii	85.46 (6)	C15—C10—C11	120.02 (19)
N1—Zn1—N2^ii	161.21 (7)	C12—C11—C10	119.8 (2)
O8—Zn2—O9^iii	167.15 (5)	C12—C11—H11A	120.1
O8—Zn2—O1	98.57 (5)	C10—C11—H11A	120.1
O9^iii—Zn2—O1	94.28 (5)	C11—C12—C13	121.1 (2)
O8—Zn2—N3	91.44 (6)	C11—C12—H12	119.4
O9^iii—Zn2—N3	87.99 (6)	C13—C12—H12	119.4
O1—Zn2—N3	91.29 (6)	C12—C13—C14	118.23 (19)
O8—Zn2—N4^iv	92.61 (6)	C12—C13—C16	120.70 (19)
O9^iii—Zn2—N4^iv	88.42 (6)	C14—C13—C16	121.1 (2)
O1—Zn2—N4^iv	86.50 (6)	C13—C14—C15	121.5 (2)
N3—Zn2—N4^iv	175.64 (6)	C13—C14—H14	119.2
O8—Zn2—O9	94.40 (5)	C15—C14—H14	119.2
O9^iii—Zn2—O9	72.79 (5)	C10—C15—C14	119.2 (2)
O1—Zn2—O9	166.64 (5)	C10—C15—H15	120.4
N3—Zn2—O9	91.54 (5)	C14—C15—H15	120.4
N4^iv—Zn2—O9	89.77 (6)	O6—C16—O7	126.2 (2)
O7^v—Zn3—O7^vi	180.00 (9)	O6—C16—C13	117.7 (2)
O7^v—Zn3—O10^vii	88.28 (6)	O7—C16—C13	116.2 (2)
O7^vi—Zn3—O10^vii	91.72 (6)	N1—C17—C18	123.3 (2)
O7^v—Zn3—O10	91.72 (6)	N1—C17—H17	118.3
O7^vi—Zn3—O10	88.28 (6)	C18—C17—H17	118.3
O10^vii—Zn3—O10	180.0	C17—C18—C19	120.0 (2)
O7^v—Zn3—O11^vii	89.72 (6)	C17—C18—H18	120.0
O7^vi—Zn3—O11^vii	90.28 (6)	C19—C18—H18	120.0
O10^vii—Zn3—O11^vii	91.70 (5)	C18—C19—C20	116.58 (18)
O10—Zn3—O11^vii	88.30 (5)	C18—C19—C22	120.40 (18)
O7^v—Zn3—O11	90.28 (6)	C20—C19—C22	123.01 (18)
O7^vi—Zn3—O11	89.72 (6)	C21—C20—C19	119.73 (19)
O10^vii—Zn3—O11	88.30 (5)	C21—C20—H20	120.1
O10—Zn3—O11	91.70 (5)	C19—C20—H20	120.1
O11^vii—Zn3—O11	180.0	N1—C21—C20	123.52 (19)
C21—N1—C17	116.84 (18)	N1—C21—H21	118.2
C21—N1—Zn1	128.68 (14)	C20—C21—H21	118.2
C17—N1—Zn1	113.80 (13)	C26—C22—C23	116.44 (19)
C25—N2—C24	116.47 (18)	C26—C22—C19	122.63 (18)
C25—N2—Zn1^iv	125.08 (14)	C23—C22—C19	120.89 (18)
C24—N2—Zn1^iv	118.45 (14)	C24—C23—C22	120.1 (2)
C27—N3—C31	116.70 (17)	C24—C23—H23	119.9
C27—N3—Zn2	123.22 (14)	C22—C23—H23	119.9
C31—N3—Zn2	120.02 (13)	N2—C24—C23	123.5 (2)
C35—N4—C34	116.56 (18)	N2—C24—H24	118.3
C35—N4—Zn2^ii	119.50 (14)	C23—C24—H24	118.3
C34—N4—Zn2^ii	123.90 (14)	N2—C25—C26	123.65 (19)
C1—O1—Zn2	134.32 (12)	N2—C25—H25	118.2
C1—O2—Zn1	129.29 (12)	C26—C25—H25	118.2
C8—O4—Zn1^viii	120.08 (12)	C25—C26—C22	119.84 (19)
C10—O5—C9	118.20 (17)	C25—C26—H26	120.1
C16—O7—Zn3^ix	127.97 (14)	C22—C26—H26	120.1
Zn1—O8—Zn2	122.74 (7)	N3—C27—C28	123.4 (2)
Zn1—O8—H8A	121.8	N3—C27—H27	118.3
Zn2—O8—H8A	113.0	C28—C27—H27	118.3
C37—O9—Zn2^iii	125.59 (12)	C27—C28—C29	120.0 (2)
C37—O9—Zn2	126.48 (12)	C27—C28—H28	120.0
Zn2^iii—O9—Zn2	107.21 (5)	C29—C28—H28	120.0
C37—O10—Zn3	119.94 (12)	C30—C29—C28	116.08 (18)
Zn3—O11—H11C	109.6	C30—C29—C32	122.09 (18)
Zn3—O11—H11B	108.5	C28—C29—C32	121.82 (18)
H11C—O11—H11B	106.9	C31—C30—C29	120.14 (19)
O1—C1—O2	126.58 (17)	C31—C30—H30	119.9
O1—C1—C2	118.01 (16)	C29—C30—H30	119.9
O2—C1—C2	115.41 (16)	N3—C31—C30	123.60 (19)
C7—C2—C3	119.00 (16)	N3—C31—H31	118.2
C7—C2—C1	121.06 (16)	C30—C31—H31	118.2
C3—C2—C1	119.95 (16)	C36—C32—C33	115.77 (19)
C4—C3—C2	121.16 (17)	C36—C32—C29	122.15 (19)
C4—C3—H3	119.4	C33—C32—C29	122.05 (19)
C2—C3—H3	119.4	C34—C33—C32	120.2 (2)
C5—C4—C3	119.02 (17)	C34—C33—H33	119.9
C5—C4—C9	121.19 (17)	C32—C33—H33	119.9
C3—C4—C9	119.78 (17)	N4—C34—C33	123.5 (2)
C4—C5—C6	120.92 (17)	N4—C34—H34	118.2
C4—C5—H5	119.5	C33—C34—H34	118.2
C6—C5—H5	119.5	N4—C35—C36	123.6 (2)
C5—C6—C7	119.29 (16)	N4—C35—H35	118.2
C5—C6—C8	120.27 (16)	C36—C35—H35	118.2
C7—C6—C8	120.42 (16)	C35—C36—C32	120.4 (2)
C2—C7—C6	120.59 (17)	C35—C36—H36	119.8
C2—C7—H7	119.7	C32—C36—H36	119.8
C6—C7—H7	119.7	O10—C37—O9	124.68 (17)
O3—C8—O4	124.90 (17)	O10—C37—H37	117.7
O3—C8—C6	119.41 (16)	O9—C37—H37	117.7
O4—C8—C6	115.68 (16)
O4^i—Zn1—O8—Zn2	173.96 (7)	C21—N1—C17—C18	−1.1 (4)
O2—Zn1—O8—Zn2	−6.10 (10)	Zn1—N1—C17—C18	170.3 (2)
N1—Zn1—O8—Zn2	−93.61 (9)	N1—C17—C18—C19	−0.2 (4)
N2^ii—Zn1—O8—Zn2	83.08 (9)	C17—C18—C19—C20	1.5 (4)
Zn2—O1—C1—O2	−6.0 (3)	C17—C18—C19—C22	−177.2 (2)
Zn2—O1—C1—C2	174.75 (12)	C18—C19—C20—C21	−1.6 (3)
Zn1—O2—C1—O1	15.9 (3)	C22—C19—C20—C21	177.0 (2)
Zn1—O2—C1—C2	−164.84 (12)	C17—N1—C21—C20	0.9 (3)
O1—C1—C2—C7	−14.0 (3)	Zn1—N1—C21—C20	−168.91 (17)
O2—C1—C2—C7	166.67 (17)	C19—C20—C21—N1	0.4 (4)
O1—C1—C2—C3	165.80 (17)	C18—C19—C22—C26	155.2 (2)
O2—C1—C2—C3	−13.5 (2)	C20—C19—C22—C26	−23.4 (3)
C7—C2—C3—C4	1.6 (3)	C18—C19—C22—C23	−22.5 (3)
C1—C2—C3—C4	−178.21 (17)	C20—C19—C22—C23	158.9 (2)
C2—C3—C4—C5	−1.1 (3)	C26—C22—C23—C24	−0.8 (4)
C2—C3—C4—C9	178.09 (18)	C19—C22—C23—C24	177.0 (2)
C3—C4—C5—C6	−0.1 (3)	C25—N2—C24—C23	0.1 (4)
C9—C4—C5—C6	−179.25 (18)	Zn1^iv—N2—C24—C23	−179.3 (2)
C4—C5—C6—C7	0.7 (3)	C22—C23—C24—N2	0.7 (5)
C4—C5—C6—C8	179.41 (17)	C24—N2—C25—C26	−0.9 (4)
C3—C2—C7—C6	−0.9 (3)	Zn1^iv—N2—C25—C26	178.47 (19)
C1—C2—C7—C6	178.87 (16)	N2—C25—C26—C22	0.8 (4)
C5—C6—C7—C2	−0.2 (3)	C23—C22—C26—C25	0.1 (4)
C8—C6—C7—C2	−178.89 (17)	C19—C22—C26—C25	−177.7 (2)
Zn1^viii—O4—C8—O3	19.7 (3)	C31—N3—C27—C28	−0.9 (4)
Zn1^viii—O4—C8—C6	−159.61 (12)	Zn2—N3—C27—C28	−178.0 (2)
C5—C6—C8—O3	167.30 (19)	N3—C27—C28—C29	0.1 (4)
C7—C6—C8—O3	−14.0 (3)	C27—C28—C29—C30	0.2 (4)
C5—C6—C8—O4	−13.4 (3)	C27—C28—C29—C32	−178.7 (2)
C7—C6—C8—O4	165.33 (17)	C28—C29—C30—C31	0.2 (4)
C10—O5—C9—C4	155.44 (19)	C32—C29—C30—C31	179.1 (2)
C5—C4—C9—O5	94.7 (2)	C27—N3—C31—C30	1.4 (4)
C3—C4—C9—O5	−84.4 (2)	Zn2—N3—C31—C30	178.54 (19)
C9—O5—C10—C15	12.4 (3)	C29—C30—C31—N3	−1.0 (4)
C9—O5—C10—C11	−167.7 (2)	C30—C29—C32—C36	−3.2 (3)
O5—C10—C11—C12	177.9 (2)	C28—C29—C32—C36	175.7 (2)
C15—C10—C11—C12	−2.2 (3)	C30—C29—C32—C33	178.6 (2)
C10—C11—C12—C13	0.1 (4)	C28—C29—C32—C33	−2.5 (3)
C11—C12—C13—C14	1.7 (3)	C36—C32—C33—C34	0.1 (4)
C11—C12—C13—C16	−178.6 (2)	C29—C32—C33—C34	178.4 (2)
C12—C13—C14—C15	−1.3 (3)	C35—N4—C34—C33	−0.7 (4)
C16—C13—C14—C15	179.0 (2)	Zn2^ii—N4—C34—C33	176.7 (2)
O5—C10—C15—C14	−177.6 (2)	C32—C33—C34—N4	0.7 (5)
C11—C10—C15—C14	2.5 (3)	C34—N4—C35—C36	0.0 (4)
C13—C14—C15—C10	−0.8 (3)	Zn2^ii—N4—C35—C36	−177.6 (2)
Zn3^ix—O7—C16—O6	25.4 (4)	N4—C35—C36—C32	0.8 (4)
Zn3^ix—O7—C16—C13	−154.50 (14)	C33—C32—C36—C35	−0.8 (4)
C12—C13—C16—O6	−176.7 (2)	C29—C32—C36—C35	−179.1 (2)
C14—C13—C16—O6	3.0 (3)	Zn3—O10—C37—O9	166.10 (14)
C12—C13—C16—O7	3.2 (3)	Zn2^iii—O9—C37—O10	−168.24 (14)
C14—C13—C16—O7	−177.1 (2)	Zn2—O9—C37—O10	0.8 (3)

Symmetry codes: (i) x−1, y, z; (ii) x, y+1, z; (iii) −x+1, −y+1, −z; (iv) x, y−1, z; (v) −x+1, −y+2, −z+1; (vi) x−1, y−1, z−1; (vii) −x, −y+1, −z; (viii) x+1, y, z; (ix) x+1, y+1, z+1.

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O8—H8A···O10	0.82	2.08	2.8080 (18)	148
O11—H11C···O3^i	0.82	1.89	2.704 (2)	171
O11—H11B···O6^vi	0.82	1.88	2.637 (2)	154

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