Synthesis, crystal structure and biological properties of Cd and Zn coordination polymers based on a flexible tripodal ligand

Two new coordination polymers, namely poly[[hexa­thio­cyanato­tetra­kis­{μ₃-2,4,6-trimethyl-1,3,5-tris­[(triazol-1-yl)meth­yl]benzene}­tricadmium(II)] 3.5-hy­drate], {[Cd₃(SCN)₆(C₁₈H₂₁N₉)₄]·3.5H₂O}_n (1), and poly[[hexa­thio­cyanato­tetra­kis­{μ₃-2,4,6-trimethyl-1,3,5-tris­[(triazol-1-yl)meth­yl]benzene}­trizinc(II)] 3.5-hy­drate], {[Zn₃(SCN)₆(C₁₈H₂₁N₉)₄]·3.5H₂O}_n (2), have been synthesized under hydro­thermal conditions and characterized by elemental analysis, IR spectroscopy and single-crystal X-ray diffraction analysis. From the X-ray analysis, it is noteworthy that polymers 1 and 2 are isostructural, with their three-dimensional structures composed of three kinds of four-connection metal ions and two kinds of three-connection 2,4,6-trimethyl-1,3,5-tris­[(triazol-1-yl)meth­yl]benzene (TTTMB) ligand nodes. Each metal ion is six-coordinated in a slightly distorted octa­hedral geometry. The anti­oxidant activity against DPPH (2,2-di­phenyl-1-picrylhydraz­yl) and the anti­diabetic activity against α-amylase of the synthesized compounds were evaluated in vitro. The results of the DPPH free-radical scavenging assay showed that polymers 1 and 2 exhibited strong anti­oxidant effects, with IC₅₀ values of 3.81 and 2.56 mg ml⁻¹, respectively. The IC₅₀ value in the anti­diabetic studies of polymer 1 was 3.94 mg ml⁻¹, while polymer 2 exhibited no anti­diabetic activity. Polymers 1 and 2 revealed different inhibitory activities on DPPH and α-amylase, which indicated that the metal ions play important roles in the biological activity of coordination polymers. In addition, the solid-state photoluminescence properties and thermal stability of 1 and 2 have been investigated.

Computing details

For both structures, data collection: CrysAlis PRO (Agilent, 2014); cell refinement: CrysAlis PRO (Agilent, 2014); data reduction: CrysAlis PRO (Agilent, 2014). Program(s) used to solve structure: SHELXS97 (Sheldrick, 2008) for polymer1; olex2.solve (Bourhis et al., 2015) for polymer2. For both structures, program(s) used to refine structure: SHELXL2018 (Sheldrick, 2015); molecular graphics: OLEX2 (Dolomanov et al., 2009); software used to prepare material for publication: OLEX2 (Dolomanov et al., 2009).

Poly[[hexathiocyanatotetrakis{µ₃-2,4,6-trimethyl-1,3,5-tris[(triazol-1-yl)methyl]benzene}tricadmium(II)] 3.5-hydrate] (polymer1)

Crystal data

[Cd3(SCN)6(C18H21N9)4]·3.5H2O	F(000) = 4484
Mr = 2202.48	Dx = 1.563 Mg m^−3
Monoclinic, C2/c	Cu Kα radiation, λ = 1.54184 Å
a = 24.1578 (3) Å	Cell parameters from 7118 reflections
b = 16.1342 (3) Å	θ = 3.7–70.9°
c = 24.0155 (4) Å	µ = 7.25 mm^−1
β = 90.4848 (12)°	T = 293 K
V = 9360.1 (2) Å^3	Prism, colourless
Z = 4	0.34 × 0.19 × 0.16 mm

Data collection

Agilent Xcalibur Eos Gemini diffractometer	8329 independent reflections
Radiation source: Enhance (Cu) X-ray Source	6979 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.035
Detector resolution: 16.2312 pixels mm^-1	θmax = 67.1°, θmin = 3.7°
ω scans	h = −28→17
Absorption correction: gaussian (CrysAlis PRO; Agilent, 2014)	k = −19→18
Tmin = 0.269, Tmax = 0.515	l = −28→28
19725 measured reflections

Refinement

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Hydrogen site location: mixed
R[F^2 > 2σ(F^2)] = 0.040	H atoms treated by a mixture of independent and constrained refinement
wR(F^2) = 0.114	w = 1/[σ^2(Fo^2) + (0.0626P)^2 + 7.2542P] where P = (Fo^2 + 2Fc^2)/3
S = 1.03	(Δ/σ)max = 0.001
8329 reflections	Δρmax = 0.59 e Å^−3
620 parameters	Δρmin = −0.62 e Å^−3
8 restraints

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.

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

	x	y	z	Uiso*/Ueq	Occ. (<1)
C1	0.41401 (14)	0.3418 (2)	0.52200 (14)	0.0283 (7)
C2	0.38374 (14)	0.2799 (2)	0.54951 (15)	0.0317 (8)
C3	0.39925 (14)	0.1976 (2)	0.54347 (15)	0.0328 (8)
C4	0.44136 (14)	0.1750 (2)	0.50650 (15)	0.0318 (7)
C5	0.47105 (13)	0.2375 (2)	0.47901 (14)	0.0285 (7)
C6	0.45892 (13)	0.3211 (2)	0.48811 (14)	0.0287 (7)
C7	0.39712 (15)	0.4314 (2)	0.52994 (15)	0.0331 (8)
H7A	0.415918	0.465611	0.502788	0.040*
H7B	0.357590	0.436721	0.523478	0.040*
C8	0.49399 (17)	0.3890 (3)	0.46282 (19)	0.0473 (10)
H8A	0.527930	0.365670	0.449415	0.071*
H8B	0.502128	0.430123	0.490580	0.071*
H8C	0.474146	0.414157	0.432429	0.071*
C9	0.51573 (15)	0.2144 (3)	0.43781 (17)	0.0376 (8)
H9A	0.504648	0.164176	0.418496	0.045*
H9B	0.518642	0.258144	0.410291	0.045*
C10	0.45306 (19)	0.0843 (3)	0.4962 (2)	0.0534 (11)
H10A	0.480595	0.078988	0.467830	0.080*
H10B	0.419657	0.057079	0.484255	0.080*
H10C	0.466346	0.059062	0.529970	0.080*
C11	0.37213 (15)	0.1319 (3)	0.57911 (16)	0.0406 (9)
H11A	0.334768	0.149055	0.588080	0.049*
H11B	0.369863	0.080344	0.558427	0.049*
C12	0.33527 (17)	0.3039 (3)	0.58570 (18)	0.0476 (10)
H12A	0.344168	0.292563	0.623986	0.071*
H12B	0.303269	0.272310	0.574816	0.071*
H12C	0.327630	0.361892	0.581242	0.071*
C13	0.4079 (2)	0.5367 (3)	0.65656 (18)	0.0497 (11)
H13	0.398809	0.579412	0.680825	0.060*
C14	0.44403 (16)	0.4290 (3)	0.62488 (16)	0.0397 (9)
H14	0.464997	0.381186	0.620465	0.048*
C15	0.44062 (18)	0.1460 (3)	0.70739 (19)	0.0525 (11)
H15	0.451358	0.173551	0.739733	0.063*
C16	0.43274 (18)	0.0532 (3)	0.64660 (19)	0.0493 (10)
H16	0.435531	0.004111	0.626524	0.059*
C17	0.63332 (17)	0.1446 (3)	0.5103 (3)	0.0629 (14)
H17	0.652739	0.107476	0.532776	0.075*
C18	0.61560 (16)	0.2470 (3)	0.46205 (17)	0.0406 (9)
H18	0.618139	0.297563	0.443706	0.049*
C19	0.70493 (15)	0.6960 (2)	0.64801 (15)	0.0322 (8)
C20	0.74185 (15)	0.6692 (2)	0.68974 (15)	0.0323 (7)
C21	0.77025 (14)	0.7286 (2)	0.72147 (14)	0.0285 (7)
C22	0.76264 (14)	0.8131 (2)	0.71178 (14)	0.0301 (7)
C23	0.72779 (13)	0.8386 (2)	0.66761 (15)	0.0294 (7)
C24	0.69914 (14)	0.7796 (2)	0.63555 (15)	0.0315 (7)
C25	0.66747 (16)	0.6334 (3)	0.61929 (16)	0.0387 (8)
H25A	0.657790	0.653112	0.582323	0.046*
H25B	0.686887	0.581093	0.615436	0.046*
C26	0.7504 (2)	0.5779 (3)	0.6996 (2)	0.0534 (11)
H26A	0.722404	0.557659	0.724209	0.080*
H26B	0.786269	0.569013	0.716032	0.080*
H26C	0.748013	0.548910	0.664736	0.080*
C27	0.80928 (15)	0.7006 (3)	0.76828 (15)	0.0360 (8)
H27A	0.825268	0.647434	0.758496	0.043*
H27B	0.839256	0.740221	0.772025	0.043*
C28	0.7919 (2)	0.8766 (3)	0.7477 (2)	0.0570 (12)
H28A	0.816139	0.909194	0.725009	0.085*
H28B	0.813091	0.848815	0.776035	0.085*
H28C	0.765018	0.912044	0.764740	0.085*
C29	0.72115 (14)	0.9290 (2)	0.65305 (17)	0.0365 (8)
H29A	0.747537	0.961391	0.674541	0.044*
H29B	0.729240	0.936864	0.613909	0.044*
C30	0.66279 (19)	0.8080 (3)	0.58775 (19)	0.0493 (11)
H30A	0.624659	0.798613	0.596767	0.074*
H30B	0.671955	0.777399	0.554805	0.074*
H30C	0.668643	0.866048	0.581293	0.074*
C31	0.60017 (18)	0.5544 (3)	0.67988 (19)	0.0463 (10)
H31	0.619004	0.504205	0.681259	0.056*
C32	0.54212 (18)	0.6487 (3)	0.69004 (18)	0.0497 (10)
H32	0.510396	0.676546	0.701222	0.060*
C33	0.78862 (16)	0.7346 (3)	0.86840 (17)	0.0402 (9)
H33	0.813576	0.778073	0.872747	0.048*
C34	0.72870 (16)	0.6444 (3)	0.88244 (16)	0.0389 (8)
H34	0.702493	0.611988	0.900429	0.047*
C35	0.62667 (17)	0.9294 (3)	0.69840 (18)	0.0440 (10)
H35	0.631524	0.883893	0.721686	0.053*
C36	0.59395 (18)	1.0315 (3)	0.6565 (2)	0.0500 (11)
H36	0.569331	1.072516	0.645019	0.060*
C37	0.55458 (17)	0.3179 (3)	0.6735 (2)	0.0480 (10)
C38	0.76228 (16)	0.0457 (3)	0.48304 (18)	0.0462 (11)
C39	0.5767 (2)	0.8192 (3)	0.80717 (18)	0.0513 (11)
Cd1	0.500000	0.46514 (2)	0.750000	0.03365 (11)
Cd2	0.750000	0.250000	0.500000	0.03159 (10)
Cd3	0.500000	0.96313 (2)	0.750000	0.03274 (10)
N1	0.55407 (18)	0.3653 (3)	0.70891 (18)	0.0625 (11)
N2	0.77578 (19)	0.1138 (3)	0.4773 (2)	0.0630 (11)
N3	0.54146 (18)	0.8663 (3)	0.80572 (19)	0.0647 (12)
N4	0.44300 (14)	0.4751 (2)	0.67056 (14)	0.0402 (8)
N5	0.38745 (16)	0.5313 (2)	0.60568 (15)	0.0509 (10)
N6	0.41074 (12)	0.46130 (18)	0.58640 (13)	0.0324 (7)
N7	0.40385 (13)	0.1185 (2)	0.63085 (14)	0.0390 (7)
N8	0.40809 (16)	0.1794 (3)	0.66952 (16)	0.0523 (9)
N9	0.45725 (14)	0.0677 (3)	0.69526 (15)	0.0463 (8)
N10	0.57050 (12)	0.2010 (2)	0.46350 (14)	0.0359 (7)
N11	0.58090 (16)	0.1337 (3)	0.4967 (2)	0.0691 (13)
N12	0.65629 (13)	0.2123 (2)	0.48966 (15)	0.0414 (8)
N13	0.55328 (14)	0.5699 (2)	0.70553 (14)	0.0447 (8)
N14	0.57960 (16)	0.6830 (3)	0.65786 (16)	0.0512 (9)
N15	0.61669 (13)	0.6207 (2)	0.65182 (13)	0.0385 (7)
N16	0.78090 (12)	0.6929 (2)	0.82189 (13)	0.0321 (6)
N17	0.74200 (14)	0.6332 (2)	0.82966 (13)	0.0395 (7)
N18	0.75616 (13)	0.7064 (2)	0.90802 (13)	0.0377 (7)
N19	0.66475 (12)	0.95885 (19)	0.66436 (13)	0.0336 (7)
N20	0.64412 (15)	1.0253 (2)	0.63667 (18)	0.0519 (10)
N21	0.58076 (13)	0.9738 (2)	0.69467 (15)	0.0422 (8)
S1	0.55570 (7)	0.25171 (9)	0.62197 (7)	0.0730 (4)
S2	0.74398 (5)	−0.04994 (9)	0.49242 (6)	0.0617 (3)
S3	0.62792 (7)	0.75311 (10)	0.80879 (7)	0.0760 (4)
O1	0.8874 (3)	0.0732 (4)	0.4268 (3)	0.142 (3)
H1A	0.858 (2)	0.090 (7)	0.447 (4)	0.213*
H1B	0.905 (4)	0.115 (4)	0.410 (4)	0.213*
O2	0.6772 (6)	0.9231 (7)	0.8716 (5)	0.185 (5)	0.75
H2A	0.666 (8)	0.883 (7)	0.849 (5)	0.278*	0.75
H2B	0.696 (6)	0.925 (10)	0.903 (4)	0.278*	0.75

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
C1	0.0287 (16)	0.0317 (18)	0.0245 (15)	0.0031 (14)	−0.0050 (13)	−0.0033 (14)
C2	0.0248 (16)	0.044 (2)	0.0263 (17)	0.0058 (14)	−0.0036 (14)	−0.0002 (15)
C3	0.0260 (16)	0.039 (2)	0.0329 (18)	−0.0057 (14)	−0.0062 (14)	0.0056 (16)
C4	0.0249 (15)	0.0335 (19)	0.0368 (18)	0.0040 (14)	−0.0090 (14)	−0.0032 (15)
C5	0.0203 (15)	0.0392 (19)	0.0260 (16)	0.0012 (13)	−0.0049 (13)	−0.0069 (14)
C6	0.0265 (15)	0.0332 (18)	0.0264 (16)	−0.0021 (14)	−0.0058 (13)	−0.0022 (14)
C7	0.0356 (18)	0.0350 (19)	0.0286 (17)	0.0100 (15)	−0.0049 (14)	−0.0023 (15)
C8	0.042 (2)	0.041 (2)	0.058 (3)	−0.0088 (18)	0.0092 (19)	−0.001 (2)
C9	0.0277 (17)	0.048 (2)	0.037 (2)	0.0081 (15)	−0.0030 (15)	−0.0074 (17)
C10	0.051 (2)	0.034 (2)	0.076 (3)	0.0017 (18)	0.002 (2)	−0.005 (2)
C11	0.0321 (18)	0.050 (2)	0.040 (2)	−0.0088 (17)	−0.0092 (16)	0.0121 (18)
C12	0.037 (2)	0.061 (3)	0.045 (2)	0.0127 (19)	0.0143 (18)	0.005 (2)
C13	0.060 (3)	0.048 (3)	0.041 (2)	0.022 (2)	−0.011 (2)	−0.0150 (19)
C14	0.043 (2)	0.038 (2)	0.038 (2)	0.0158 (17)	−0.0098 (16)	−0.0066 (17)
C15	0.047 (2)	0.068 (3)	0.043 (2)	0.012 (2)	−0.0047 (19)	−0.002 (2)
C16	0.051 (2)	0.049 (2)	0.048 (2)	0.007 (2)	−0.006 (2)	0.006 (2)
C17	0.031 (2)	0.060 (3)	0.098 (4)	0.005 (2)	−0.006 (2)	0.026 (3)
C18	0.0326 (19)	0.046 (2)	0.043 (2)	0.0007 (17)	0.0027 (16)	0.0108 (18)
C19	0.0340 (18)	0.0361 (19)	0.0265 (17)	−0.0078 (15)	0.0048 (14)	−0.0013 (15)
C20	0.0387 (18)	0.0294 (18)	0.0288 (17)	−0.0014 (15)	0.0072 (14)	−0.0002 (14)
C21	0.0267 (16)	0.0360 (18)	0.0227 (16)	0.0050 (14)	−0.0003 (13)	0.0011 (14)
C22	0.0290 (16)	0.0342 (18)	0.0272 (16)	0.0005 (14)	0.0016 (13)	−0.0053 (15)
C23	0.0224 (15)	0.0328 (18)	0.0332 (17)	0.0006 (13)	0.0060 (13)	0.0017 (14)
C24	0.0261 (16)	0.041 (2)	0.0275 (17)	−0.0011 (14)	0.0022 (14)	0.0036 (15)
C25	0.042 (2)	0.043 (2)	0.0314 (18)	−0.0097 (17)	0.0030 (16)	−0.0028 (16)
C26	0.076 (3)	0.032 (2)	0.052 (3)	0.000 (2)	−0.009 (2)	−0.0001 (19)
C27	0.0307 (17)	0.047 (2)	0.0303 (18)	0.0070 (16)	0.0014 (15)	−0.0007 (16)
C28	0.076 (3)	0.041 (2)	0.053 (3)	−0.006 (2)	−0.024 (2)	−0.005 (2)
C29	0.0259 (16)	0.0348 (19)	0.049 (2)	−0.0002 (15)	0.0071 (15)	0.0085 (17)
C30	0.051 (2)	0.053 (3)	0.043 (2)	−0.010 (2)	−0.0143 (19)	0.016 (2)
C31	0.044 (2)	0.044 (2)	0.051 (2)	−0.0080 (18)	−0.0006 (19)	0.0082 (19)
C32	0.046 (2)	0.059 (3)	0.044 (2)	0.004 (2)	0.0073 (19)	0.007 (2)
C33	0.0372 (19)	0.048 (2)	0.035 (2)	−0.0096 (17)	−0.0021 (16)	−0.0033 (17)
C34	0.0369 (19)	0.045 (2)	0.0353 (19)	−0.0047 (17)	0.0038 (16)	−0.0002 (17)
C35	0.041 (2)	0.045 (2)	0.046 (2)	0.0086 (18)	0.0143 (18)	0.0183 (19)
C36	0.040 (2)	0.045 (2)	0.065 (3)	0.0150 (18)	0.007 (2)	0.022 (2)
C37	0.038 (2)	0.049 (2)	0.057 (3)	0.0124 (19)	0.0056 (19)	0.008 (2)
C38	0.0321 (19)	0.063 (3)	0.044 (2)	0.0141 (19)	0.0011 (17)	−0.006 (2)
C39	0.062 (3)	0.051 (3)	0.041 (2)	−0.008 (2)	−0.002 (2)	0.015 (2)
Cd1	0.03400 (19)	0.0401 (2)	0.02684 (18)	0.000	−0.00257 (14)	0.000
Cd2	0.02667 (17)	0.0399 (2)	0.02817 (18)	0.00210 (14)	0.00127 (13)	0.00500 (15)
Cd3	0.02751 (18)	0.0395 (2)	0.03127 (18)	0.000	0.00140 (13)	0.000
N1	0.066 (3)	0.066 (3)	0.056 (2)	0.016 (2)	0.000 (2)	−0.009 (2)
N2	0.068 (3)	0.044 (2)	0.077 (3)	0.007 (2)	0.007 (2)	0.000 (2)
N3	0.059 (2)	0.069 (3)	0.066 (3)	0.017 (2)	0.006 (2)	0.030 (2)
N4	0.0429 (17)	0.0442 (19)	0.0331 (16)	0.0089 (15)	−0.0125 (14)	−0.0065 (15)
N5	0.064 (2)	0.046 (2)	0.0431 (19)	0.0263 (18)	−0.0069 (17)	−0.0085 (16)
N6	0.0353 (15)	0.0286 (15)	0.0331 (16)	0.0107 (12)	−0.0023 (13)	−0.0050 (12)
N7	0.0347 (15)	0.0433 (19)	0.0389 (17)	−0.0032 (14)	−0.0014 (14)	0.0087 (15)
N8	0.052 (2)	0.058 (2)	0.047 (2)	0.0142 (18)	−0.0075 (17)	−0.0033 (18)
N9	0.0428 (18)	0.058 (2)	0.0378 (18)	0.0109 (17)	−0.0069 (15)	0.0081 (17)
N10	0.0256 (15)	0.0398 (17)	0.0424 (18)	0.0047 (13)	0.0029 (13)	0.0008 (14)
N11	0.042 (2)	0.054 (2)	0.111 (4)	0.0047 (19)	−0.007 (2)	0.024 (3)
N12	0.0271 (15)	0.051 (2)	0.0462 (19)	−0.0015 (14)	−0.0021 (14)	0.0103 (16)
N13	0.0398 (18)	0.056 (2)	0.0387 (18)	−0.0072 (16)	0.0014 (14)	0.0081 (16)
N14	0.053 (2)	0.049 (2)	0.051 (2)	−0.0014 (17)	0.0050 (17)	0.0092 (18)
N15	0.0420 (17)	0.0398 (18)	0.0337 (16)	−0.0112 (14)	0.0024 (14)	−0.0009 (14)
N16	0.0261 (14)	0.0401 (17)	0.0302 (15)	0.0030 (12)	−0.0042 (12)	0.0023 (13)
N17	0.0439 (17)	0.0418 (18)	0.0329 (16)	−0.0062 (15)	−0.0021 (14)	−0.0007 (14)
N18	0.0376 (16)	0.0463 (19)	0.0292 (15)	−0.0051 (14)	−0.0021 (13)	−0.0070 (14)
N19	0.0322 (15)	0.0287 (15)	0.0401 (17)	0.0051 (12)	0.0051 (13)	0.0090 (13)
N20	0.0427 (19)	0.043 (2)	0.070 (3)	0.0112 (16)	0.0108 (18)	0.0237 (19)
N21	0.0362 (17)	0.045 (2)	0.0454 (19)	0.0089 (15)	0.0094 (14)	0.0111 (16)
S1	0.0801 (9)	0.0554 (8)	0.0837 (10)	0.0053 (7)	0.0144 (8)	−0.0160 (7)
S2	0.0522 (6)	0.0599 (7)	0.0729 (8)	−0.0090 (5)	−0.0032 (6)	0.0040 (6)
S3	0.0827 (9)	0.0613 (8)	0.0837 (10)	0.0203 (7)	−0.0061 (8)	0.0130 (7)
O1	0.164 (6)	0.100 (4)	0.163 (6)	0.020 (4)	0.098 (5)	0.031 (4)
O2	0.237 (12)	0.141 (9)	0.176 (10)	−0.064 (9)	−0.112 (9)	0.045 (8)

Geometric parameters (Å, º)

C1—C2	1.406 (5)	C31—N13	1.318 (6)
C1—C6	1.402 (5)	C31—N15	1.327 (5)
C1—C7	1.514 (5)	C32—N13	1.351 (6)
C2—C3	1.389 (5)	C32—N14	1.317 (6)
C2—C12	1.514 (5)	C33—N16	1.316 (5)
C3—C4	1.404 (5)	C33—N18	1.319 (5)
C3—C11	1.515 (5)	C34—N17	1.323 (5)
C4—C5	1.405 (5)	C34—N18	1.347 (5)
C4—C10	1.512 (5)	C35—N19	1.324 (5)
C5—C6	1.398 (5)	C35—N21	1.323 (5)
C5—C9	1.517 (5)	C36—N20	1.309 (6)
C6—C8	1.515 (5)	C36—N21	1.347 (5)
C7—N6	1.474 (4)	C37—N1	1.143 (6)
C9—N10	1.471 (5)	C37—S1	1.635 (5)
C11—N7	1.470 (5)	C38—N2	1.156 (6)
C13—N4	1.347 (5)	C38—S2	1.621 (5)
C13—N5	1.317 (5)	C39—N3	1.142 (6)
C14—N4	1.326 (5)	C39—S3	1.633 (5)
C14—N6	1.326 (5)	Cd1—N1^i	2.302 (4)
C15—N8	1.313 (6)	Cd1—N1	2.302 (4)
C15—N9	1.359 (6)	Cd1—N4	2.349 (3)
C16—N7	1.318 (6)	Cd1—N4^i	2.349 (3)
C16—N9	1.326 (6)	Cd1—N13	2.383 (4)
C17—N11	1.317 (6)	Cd1—N13^i	2.383 (3)
C17—N12	1.324 (6)	Cd2—N2^ii	2.349 (4)
C18—N10	1.318 (5)	Cd2—N2	2.349 (4)
C18—N12	1.306 (5)	Cd2—N12^ii	2.355 (3)
C19—C20	1.404 (5)	Cd2—N12	2.355 (3)
C19—C24	1.388 (5)	Cd2—N18^iii	2.324 (3)
C19—C25	1.518 (5)	Cd2—N18^iv	2.324 (3)
C20—C21	1.400 (5)	Cd3—N3^i	2.283 (4)
C20—C26	1.506 (5)	Cd3—N3	2.283 (4)
C21—C22	1.395 (5)	Cd3—N9^v	2.370 (4)
C21—C27	1.530 (5)	Cd3—N9^vi	2.370 (3)
C22—C23	1.410 (5)	Cd3—N21^i	2.376 (3)
C22—C28	1.509 (5)	Cd3—N21	2.376 (3)
C23—C24	1.403 (5)	N5—N6	1.346 (4)
C23—C29	1.508 (5)	N7—N8	1.356 (5)
C24—C30	1.511 (5)	N10—N11	1.369 (5)
C25—N15	1.474 (5)	N14—N15	1.355 (5)
C27—N16	1.469 (5)	N16—N17	1.360 (5)
C29—N19	1.473 (4)	N19—N20	1.354 (4)
C2—C1—C7	118.5 (3)	N2^ii—Cd2—N12^ii	89.47 (14)
C6—C1—C2	120.8 (3)	N2^ii—Cd2—N12	90.53 (14)
C6—C1—C7	120.8 (3)	N2—Cd2—N12	89.47 (14)
C1—C2—C12	119.8 (4)	N12—Cd2—N12^ii	180.0
C3—C2—C1	119.3 (3)	N18^iii—Cd2—N2	87.51 (14)
C3—C2—C12	121.0 (4)	N18^iv—Cd2—N2^ii	87.51 (14)
C2—C3—C4	120.8 (3)	N18^iii—Cd2—N2^ii	92.49 (14)
C2—C3—C11	119.5 (3)	N18^iv—Cd2—N2	92.49 (14)
C4—C3—C11	119.7 (4)	N18^iv—Cd2—N12^ii	87.31 (12)
C3—C4—C5	119.1 (3)	N18^iv—Cd2—N12	92.69 (12)
C3—C4—C10	119.5 (4)	N18^iii—Cd2—N12	87.31 (12)
C5—C4—C10	121.4 (3)	N18^iii—Cd2—N12^ii	92.69 (12)
C4—C5—C9	120.0 (3)	N18^iv—Cd2—N18^iii	180.0
C6—C5—C4	120.7 (3)	N3^i—Cd3—N3	93.7 (3)
C6—C5—C9	119.3 (3)	N3^i—Cd3—N9^vi	88.54 (17)
C1—C6—C8	119.9 (3)	N3—Cd3—N9^vi	177.60 (16)
C5—C6—C1	119.0 (3)	N3—Cd3—N9^v	88.54 (17)
C5—C6—C8	121.1 (3)	N3^i—Cd3—N9^v	177.60 (16)
N6—C7—C1	111.7 (3)	N3^i—Cd3—N21^i	91.10 (13)
N10—C9—C5	113.9 (3)	N3—Cd3—N21	91.10 (13)
N7—C11—C3	110.8 (3)	N3—Cd3—N21^i	94.60 (14)
N5—C13—N4	114.4 (4)	N3^i—Cd3—N21	94.60 (14)
N4—C14—N6	109.9 (3)	N9^v—Cd3—N9^vi	89.27 (19)
N8—C15—N9	114.2 (4)	N9^v—Cd3—N21^i	89.66 (12)
N7—C16—N9	110.1 (4)	N9^vi—Cd3—N21^i	84.41 (13)
N11—C17—N12	114.9 (4)	N9^v—Cd3—N21	84.41 (13)
N12—C18—N10	111.4 (4)	N9^vi—Cd3—N21	89.67 (12)
C20—C19—C25	119.5 (3)	N21^i—Cd3—N21	171.67 (18)
C24—C19—C20	121.0 (3)	C37—N1—Cd1	142.8 (4)
C24—C19—C25	119.4 (3)	C38—N2—Cd2	141.9 (4)
C19—C20—C26	119.9 (4)	C39—N3—Cd3	142.8 (4)
C21—C20—C19	118.9 (3)	C13—N4—Cd1	128.1 (3)
C21—C20—C26	121.2 (4)	C14—N4—C13	102.9 (3)
C20—C21—C27	119.6 (3)	C14—N4—Cd1	128.2 (3)
C22—C21—C20	121.0 (3)	C13—N5—N6	102.7 (3)
C22—C21—C27	119.4 (3)	C14—N6—C7	129.9 (3)
C21—C22—C23	119.2 (3)	C14—N6—N5	110.0 (3)
C21—C22—C28	120.5 (3)	N5—N6—C7	120.0 (3)
C23—C22—C28	120.4 (4)	C16—N7—C11	129.1 (4)
C22—C23—C29	121.2 (3)	C16—N7—N8	110.3 (4)
C24—C23—C22	120.2 (3)	N8—N7—C11	120.5 (3)
C24—C23—C29	118.5 (3)	C15—N8—N7	102.6 (4)
C19—C24—C23	119.5 (3)	C15—N9—Cd3^vii	132.2 (3)
C19—C24—C30	121.0 (4)	C16—N9—C15	102.8 (4)
C23—C24—C30	119.5 (4)	C16—N9—Cd3^vii	123.6 (3)
N15—C25—C19	110.3 (3)	C18—N10—C9	130.4 (4)
N16—C27—C21	112.3 (3)	C18—N10—N11	108.3 (3)
N19—C29—C23	111.8 (3)	N11—N10—C9	121.3 (3)
N13—C31—N15	110.4 (4)	C17—N11—N10	102.1 (4)
N14—C32—N13	114.9 (4)	C17—N12—Cd2	125.4 (3)
N16—C33—N18	110.8 (4)	C18—N12—C17	103.1 (3)
N17—C34—N18	114.6 (4)	C18—N12—Cd2	131.4 (3)
N21—C35—N19	110.5 (3)	C31—N13—C32	102.7 (4)
N20—C36—N21	114.8 (4)	C31—N13—Cd1	123.0 (3)
N1—C37—S1	178.8 (5)	C32—N13—Cd1	133.1 (3)
N2—C38—S2	178.7 (5)	C32—N14—N15	102.1 (4)
N3—C39—S3	179.0 (5)	C31—N15—C25	129.5 (4)
N1—Cd1—N1^i	91.1 (2)	C31—N15—N14	110.0 (3)
N1^i—Cd1—N4^i	91.76 (14)	N14—N15—C25	120.5 (3)
N1—Cd1—N4	91.76 (14)	C33—N16—C27	129.6 (3)
N1—Cd1—N4^i	93.75 (14)	C33—N16—N17	109.8 (3)
N1^i—Cd1—N4	93.75 (14)	N17—N16—C27	120.5 (3)
N1—Cd1—N13	89.65 (16)	C34—N17—N16	102.0 (3)
N1^i—Cd1—N13^i	89.65 (16)	C33—N18—C34	102.8 (3)
N1—Cd1—N13^i	178.01 (14)	C33—N18—Cd2^viii	128.7 (3)
N1^i—Cd1—N13	178.01 (14)	C34—N18—Cd2^viii	128.6 (3)
N4^i—Cd1—N4	172.13 (17)	C35—N19—C29	130.2 (3)
N4—Cd1—N13^i	90.01 (12)	C35—N19—N20	109.4 (3)
N4^i—Cd1—N13^i	84.40 (12)	N20—N19—C29	120.4 (3)
N4^i—Cd1—N13	90.01 (12)	C36—N20—N19	102.7 (3)
N4—Cd1—N13	84.40 (12)	C35—N21—C36	102.5 (3)
N13—Cd1—N13^i	89.62 (19)	C35—N21—Cd3	127.9 (3)
N2—Cd2—N2^ii	180.0	C36—N21—Cd3	129.1 (3)
N2—Cd2—N12^ii	90.53 (14)
C1—C2—C3—C4	−5.8 (5)	C24—C19—C20—C26	−175.5 (4)
C1—C2—C3—C11	171.5 (3)	C24—C19—C25—N15	−89.7 (4)
C1—C7—N6—C14	15.4 (6)	C24—C23—C29—N19	67.9 (4)
C1—C7—N6—N5	−164.0 (3)	C25—C19—C20—C21	−170.8 (3)
C2—C1—C6—C5	4.2 (5)	C25—C19—C20—C26	9.4 (5)
C2—C1—C6—C8	−174.8 (3)	C25—C19—C24—C23	170.7 (3)
C2—C1—C7—N6	71.2 (4)	C25—C19—C24—C30	−9.7 (5)
C2—C3—C4—C5	5.4 (5)	C26—C20—C21—C22	179.3 (4)
C2—C3—C4—C10	−173.4 (4)	C26—C20—C21—C27	−2.0 (5)
C2—C3—C11—N7	−91.2 (4)	C27—C21—C22—C23	178.3 (3)
C3—C4—C5—C6	−0.1 (5)	C27—C21—C22—C28	−1.0 (5)
C3—C4—C5—C9	−178.5 (3)	C27—N16—N17—C34	177.3 (3)
C3—C11—N7—C16	−111.6 (5)	C28—C22—C23—C24	−177.8 (4)
C3—C11—N7—N8	65.7 (5)	C28—C22—C23—C29	3.3 (5)
C4—C3—C11—N7	86.1 (4)	C29—C23—C24—C19	179.6 (3)
C4—C5—C6—C1	−4.6 (5)	C29—C23—C24—C30	0.0 (5)
C4—C5—C6—C8	174.4 (3)	C29—N19—N20—C36	178.5 (4)
C4—C5—C9—N10	−86.9 (4)	C32—N14—N15—C25	−178.3 (3)
C5—C9—N10—C18	−107.5 (5)	C32—N14—N15—C31	−0.2 (5)
C5—C9—N10—N11	70.0 (5)	C33—N16—N17—C34	0.2 (4)
C6—C1—C2—C3	0.9 (5)	C35—N19—N20—C36	0.1 (5)
C6—C1—C2—C12	−179.8 (3)	N4—C13—N5—N6	0.7 (6)
C6—C1—C7—N6	−108.6 (4)	N4—C14—N6—C7	−178.2 (4)
C6—C5—C9—N10	94.8 (4)	N4—C14—N6—N5	1.2 (5)
C7—C1—C2—C3	−178.9 (3)	N5—C13—N4—C14	0.0 (6)
C7—C1—C2—C12	0.4 (5)	N5—C13—N4—Cd1	170.4 (3)
C7—C1—C6—C5	−176.0 (3)	N6—C14—N4—C13	−0.8 (5)
C7—C1—C6—C8	5.0 (5)	N6—C14—N4—Cd1	−171.1 (3)
C9—C5—C6—C1	173.8 (3)	N7—C16—N9—C15	0.3 (5)
C9—C5—C6—C8	−7.3 (5)	N7—C16—N9—Cd3^vii	168.1 (3)
C9—N10—N11—C17	179.5 (4)	N8—C15—N9—C16	−0.1 (6)
C10—C4—C5—C6	178.6 (4)	N8—C15—N9—Cd3^vii	−166.4 (3)
C10—C4—C5—C9	0.3 (5)	N9—C15—N8—N7	−0.1 (5)
C11—C3—C4—C5	−171.9 (3)	N9—C16—N7—C11	177.1 (4)
C11—C3—C4—C10	9.3 (5)	N9—C16—N7—N8	−0.4 (5)
C11—N7—N8—C15	−177.5 (4)	N10—C18—N12—C17	−2.7 (5)
C12—C2—C3—C4	174.9 (3)	N10—C18—N12—Cd2	174.4 (3)
C12—C2—C3—C11	−7.8 (5)	N11—C17—N12—C18	1.1 (7)
C13—N5—N6—C7	178.4 (4)	N11—C17—N12—Cd2	−176.3 (4)
C13—N5—N6—C14	−1.1 (5)	N12—C17—N11—N10	0.9 (7)
C16—N7—N8—C15	0.3 (5)	N12—C18—N10—C9	−178.8 (4)
C18—N10—N11—C17	−2.5 (6)	N12—C18—N10—N11	3.4 (5)
C19—C20—C21—C22	−0.6 (5)	N13—C31—N15—C25	177.0 (4)
C19—C20—C21—C27	178.1 (3)	N13—C31—N15—N14	−0.8 (5)
C19—C25—N15—C31	−111.5 (5)	N13—C32—N14—N15	1.1 (5)
C19—C25—N15—N14	66.2 (5)	N14—C32—N13—C31	−1.6 (5)
C20—C19—C24—C23	−4.3 (5)	N14—C32—N13—Cd1	−169.1 (3)
C20—C19—C24—C30	175.2 (4)	N15—C31—N13—C32	1.4 (5)
C20—C19—C25—N15	85.4 (4)	N15—C31—N13—Cd1	170.5 (3)
C20—C21—C22—C23	−3.0 (5)	N16—C33—N18—C34	0.6 (5)
C20—C21—C22—C28	177.7 (4)	N16—C33—N18—Cd2^viii	178.7 (3)
C20—C21—C27—N16	−90.1 (4)	N17—C34—N18—C33	−0.4 (5)
C21—C22—C23—C24	3.0 (5)	N17—C34—N18—Cd2^viii	−178.6 (3)
C21—C22—C23—C29	−175.9 (3)	N18—C33—N16—C27	−177.3 (3)
C21—C27—N16—C33	−116.0 (4)	N18—C33—N16—N17	−0.5 (5)
C21—C27—N16—N17	67.5 (4)	N18—C34—N17—N16	0.1 (5)
C22—C21—C27—N16	88.6 (4)	N19—C35—N21—C36	−0.1 (5)
C22—C23—C24—C19	0.7 (5)	N19—C35—N21—Cd3	−173.6 (3)
C22—C23—C24—C30	−178.9 (3)	N20—C36—N21—C35	0.2 (6)
C22—C23—C29—N19	−113.1 (4)	N20—C36—N21—Cd3	173.5 (3)
C23—C29—N19—C35	22.4 (6)	N21—C35—N19—C29	−178.2 (4)
C23—C29—N19—N20	−155.7 (4)	N21—C35—N19—N20	0.0 (5)
C24—C19—C20—C21	4.3 (5)	N21—C36—N20—N19	−0.2 (6)

Symmetry codes: (i) −x+1, y, −z+3/2; (ii) −x+3/2, −y+1/2, −z+1; (iii) −x+3/2, y−1/2, −z+3/2; (iv) x, −y+1, z−1/2; (v) −x+1, y+1, −z+3/2; (vi) x, y+1, z; (vii) x, y−1, z; (viii) −x+3/2, y+1/2, −z+3/2.

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O1—H1A···N2	0.90 (2)	2.16 (3)	3.038 (7)	164 (9)
O1—H1B···S1^ii	0.89 (2)	2.48 (2)	3.356 (6)	169 (10)
O2—H2A···S3	0.89 (2)	2.48 (3)	3.344 (10)	164 (12)
O2—H2B···N2^ix	0.89 (2)	2.68 (4)	3.518 (11)	158 (10)

Symmetry codes: (ii) −x+3/2, −y+1/2, −z+1; (ix) x, −y+1, z+1/2.

Poly[[hexathiocyanatotetrakis{µ₃-2,4,6-trimethyl-1,3,5-tris[(triazol-1-yl)methyl]benzene}trizinc(II)] 3.5-hydrate] (polymer2)

Crystal data

[Zn3(SCN)6(C18H21N9)4]·3.5H2O	F(000) = 4268
Mr = 2061.40	Dx = 1.493 Mg m^−3
Monoclinic, C2/c	Cu Kα radiation, λ = 1.54178 Å
a = 23.8845 (4) Å	Cell parameters from 10976 reflections
b = 16.2220 (3) Å	θ = 4.1–70.9°
c = 23.6679 (4) Å	µ = 5.59 mm^−1
β = 90.502 (1)°	T = 293 K
V = 9169.9 (3) Å^3	Prism, colourless
Z = 4	0.26 × 0.17 × 0.13 mm

Data collection

Agilent Xcalibur Eos Gemini diffractometer	8164 independent reflections
Radiation source: Enhance (Cu) X-ray Source	7237 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.030
Detector resolution: 16.2312 pixels mm^-1	θmax = 67.1°, θmin = 3.7°
ω scans	h = −28→16
Absorption correction: gaussian (CrysAlis PRO; Agilent, 2014)	k = −19→15
Tmin = 0.597, Tmax = 0.745	l = −28→28
21113 measured reflections

Refinement

Refinement on F^2	Primary atom site location: iterative
Least-squares matrix: full	Hydrogen site location: mixed
R[F^2 > 2σ(F^2)] = 0.053	H atoms treated by a mixture of independent and constrained refinement
wR(F^2) = 0.152	w = 1/[σ^2(Fo^2) + (0.0948P)^2 + 9.3933P] where P = (Fo^2 + 2Fc^2)/3
S = 1.06	(Δ/σ)max = 0.001
8164 reflections	Δρmax = 1.81 e Å^−3
620 parameters	Δρmin = −0.44 e Å^−3
5 restraints

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.

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

	x	y	z	Uiso*/Ueq	Occ. (<1)
C1	0.55473 (13)	0.6699 (2)	0.67949 (14)	0.0429 (7)
C2	0.42795 (14)	0.1730 (2)	0.69465 (13)	0.0433 (7)
C3	0.73898 (13)	0.5534 (2)	0.51659 (13)	0.0438 (7)
C4	0.53627 (14)	0.3515 (2)	0.68987 (14)	0.0475 (7)
H4	0.503585	0.324907	0.700728	0.057*
C5	0.59771 (13)	0.4423 (2)	0.68211 (13)	0.0415 (7)
H5	0.618221	0.490900	0.685038	0.050*
C6	0.66444 (13)	0.3630 (2)	0.61996 (12)	0.0400 (7)
H6A	0.684802	0.414386	0.616244	0.048*
H6B	0.654710	0.343674	0.582340	0.048*
C7	0.70124 (11)	0.29976 (18)	0.64917 (11)	0.0322 (6)
C8	0.73880 (11)	0.32541 (17)	0.69172 (11)	0.0314 (6)
C9	0.76694 (11)	0.26531 (18)	0.72394 (11)	0.0305 (5)
C10	0.75865 (11)	0.18151 (17)	0.71330 (11)	0.0311 (5)
C11	0.72390 (11)	0.15765 (17)	0.66862 (11)	0.0308 (5)
C12	0.69512 (11)	0.21614 (18)	0.63625 (11)	0.0327 (6)
C13	0.65877 (15)	0.1897 (2)	0.58706 (14)	0.0499 (8)
H13A	0.664139	0.131968	0.580086	0.075*
H13B	0.668857	0.220532	0.554054	0.075*
H13C	0.620194	0.199824	0.595747	0.075*
C14	0.74775 (16)	0.4163 (2)	0.70245 (14)	0.0497 (8)
H14A	0.718220	0.436925	0.725803	0.075*
H14B	0.747605	0.445359	0.667117	0.075*
H14C	0.783103	0.424355	0.721254	0.075*
C15	0.80611 (12)	0.2921 (2)	0.77162 (11)	0.0359 (6)
H15A	0.835851	0.251744	0.775713	0.043*
H15B	0.823114	0.344359	0.761733	0.043*
C16	0.78795 (19)	0.1176 (2)	0.75005 (16)	0.0603 (10)
H16A	0.763578	0.071271	0.755433	0.090*
H16B	0.797177	0.141523	0.786049	0.090*
H16C	0.821604	0.099691	0.731881	0.090*
C17	0.71684 (12)	0.06728 (18)	0.65351 (14)	0.0383 (6)
H17A	0.725267	0.059503	0.613854	0.046*
H17B	0.743226	0.034683	0.675463	0.046*
C18	0.72621 (12)	0.3523 (2)	0.88740 (12)	0.0383 (6)
H18	0.700825	0.386147	0.905849	0.046*
C19	0.78365 (13)	0.25716 (19)	0.87292 (12)	0.0377 (6)
H19	0.807040	0.211682	0.877031	0.045*
C20	0.62091 (13)	0.0666 (2)	0.69863 (14)	0.0441 (7)
H20	0.625702	0.111904	0.722251	0.053*
C21	0.58811 (14)	−0.0343 (2)	0.65612 (16)	0.0506 (8)
H21	0.563117	−0.074724	0.644141	0.061*
C22	0.44595 (13)	0.56718 (19)	0.62970 (13)	0.0400 (7)
H22	0.467827	0.614246	0.625923	0.048*
C23	0.40814 (16)	0.4609 (2)	0.66025 (14)	0.0511 (8)
H23	0.398388	0.417930	0.684250	0.061*
C24	0.39827 (12)	0.56932 (18)	0.53340 (12)	0.0355 (6)
H24A	0.358311	0.564246	0.526602	0.043*
H24B	0.417365	0.535781	0.505633	0.043*
C25	0.41549 (11)	0.65858 (17)	0.52618 (10)	0.0298 (5)
C26	0.38467 (11)	0.71943 (18)	0.55376 (11)	0.0315 (6)
C27	0.40001 (11)	0.80223 (18)	0.54769 (11)	0.0315 (6)
C28	0.44318 (11)	0.82463 (17)	0.51054 (11)	0.0327 (6)
C29	0.47354 (11)	0.76247 (18)	0.48306 (11)	0.0306 (5)
C30	0.46104 (11)	0.67923 (17)	0.49234 (11)	0.0306 (5)
C31	0.49697 (14)	0.6124 (2)	0.46662 (16)	0.0499 (8)
H31A	0.511191	0.577130	0.496002	0.075*
H31B	0.527676	0.637122	0.446957	0.075*
H31C	0.474830	0.580454	0.440583	0.075*
C32	0.33537 (14)	0.6958 (2)	0.59020 (15)	0.0491 (8)
H32A	0.325497	0.639342	0.583140	0.074*
H32B	0.304041	0.730638	0.581232	0.074*
H32C	0.345333	0.702438	0.629320	0.074*
C33	0.37174 (12)	0.8682 (2)	0.58265 (12)	0.0401 (7)
H33A	0.369433	0.918930	0.561088	0.048*
H33B	0.333966	0.850917	0.591617	0.048*
C34	0.45549 (15)	0.9148 (2)	0.50016 (16)	0.0505 (8)
H34A	0.473631	0.937930	0.532873	0.076*
H34B	0.421081	0.943700	0.492916	0.076*
H34C	0.479577	0.920123	0.468100	0.076*
C35	0.51939 (12)	0.7856 (2)	0.44197 (12)	0.0381 (6)
H35A	0.522268	0.742795	0.413563	0.046*
H35B	0.508851	0.836300	0.422878	0.046*
C36	0.43976 (14)	0.8586 (2)	0.71371 (13)	0.0479 (8)
H36	0.450048	0.832719	0.747296	0.057*
C37	0.43328 (14)	0.9480 (2)	0.65033 (13)	0.0439 (7)
H37	0.436553	0.996009	0.629184	0.053*
C38	0.62019 (12)	0.75157 (19)	0.46475 (13)	0.0387 (7)
H38	0.622667	0.703022	0.444020	0.046*
C39	0.63776 (14)	0.8507 (2)	0.51772 (16)	0.0541 (9)
H39	0.656963	0.885860	0.542132	0.065*
N1	0.54964 (13)	0.61723 (19)	0.71168 (12)	0.0506 (7)
N2	0.46122 (12)	0.12175 (19)	0.69953 (13)	0.0503 (7)
N3	0.72797 (13)	0.6229 (2)	0.52229 (12)	0.0528 (7)
N4	0.54953 (10)	0.42900 (17)	0.70694 (10)	0.0393 (5)
N5	0.57324 (12)	0.31732 (18)	0.65694 (12)	0.0487 (6)
N6	0.61302 (10)	0.37711 (16)	0.65237 (10)	0.0374 (5)
N7	0.77747 (9)	0.30081 (15)	0.82557 (9)	0.0327 (5)
N8	0.74012 (11)	0.36301 (17)	0.83454 (10)	0.0403 (6)
N9	0.75193 (10)	0.28757 (16)	0.91302 (10)	0.0367 (5)
N10	0.65966 (10)	0.03812 (15)	0.66449 (10)	0.0365 (5)
N11	0.63927 (12)	−0.02843 (19)	0.63633 (14)	0.0550 (8)
N12	0.57464 (11)	0.02296 (16)	0.69514 (11)	0.0396 (6)
N13	0.44495 (11)	0.52006 (16)	0.67518 (10)	0.0378 (5)
N14	0.38710 (13)	0.46872 (18)	0.60901 (12)	0.0511 (7)
N15	0.41173 (10)	0.53846 (15)	0.59038 (10)	0.0346 (5)
N16	0.40350 (10)	0.88263 (16)	0.63510 (10)	0.0377 (5)
N17	0.40675 (13)	0.8241 (2)	0.67587 (12)	0.0515 (7)
N18	0.45754 (10)	0.93516 (17)	0.69957 (10)	0.0400 (6)
N19	0.57430 (10)	0.79708 (16)	0.46876 (10)	0.0374 (5)
N20	0.58503 (12)	0.8619 (2)	0.50361 (15)	0.0576 (8)
N21	0.66183 (10)	0.78419 (17)	0.49400 (11)	0.0398 (6)
S1	0.56153 (5)	0.74219 (6)	0.63164 (5)	0.0645 (3)
S2	0.37934 (5)	0.24334 (6)	0.68865 (5)	0.0636 (3)
S3	0.75446 (4)	0.45627 (6)	0.50905 (5)	0.0599 (3)
Zn1	0.500000	0.52520 (3)	0.750000	0.03436 (15)
Zn2	0.750000	0.750000	0.500000	0.03252 (15)
Zn3	0.500000	0.03041 (3)	0.750000	0.03376 (15)
O1	0.6147 (2)	0.5693 (3)	0.5745 (3)	0.1308 (19)
H1A	0.599 (4)	0.614 (3)	0.587 (4)	0.196*
H1B	0.642 (3)	0.586 (6)	0.554 (3)	0.196*
O2	0.8252 (4)	0.5716 (4)	0.6280 (3)	0.140 (3)	0.75
H2A	0.832 (6)	0.618 (4)	0.644 (6)	0.211*	0.75
H2B	0.797 (3)	0.588 (9)	0.608 (4)	0.211*	0.75

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
C1	0.0400 (15)	0.0417 (18)	0.0469 (17)	−0.0081 (13)	0.0031 (12)	−0.0064 (14)
C2	0.0523 (18)	0.0408 (17)	0.0369 (15)	−0.0063 (15)	−0.0009 (13)	0.0101 (13)
C3	0.0358 (15)	0.054 (2)	0.0411 (16)	−0.0070 (14)	−0.0028 (12)	0.0036 (14)
C4	0.0459 (17)	0.0490 (19)	0.0476 (17)	−0.0053 (14)	0.0067 (14)	−0.0056 (14)
C5	0.0431 (16)	0.0370 (16)	0.0445 (16)	0.0033 (13)	0.0034 (13)	−0.0037 (13)
C6	0.0441 (16)	0.0445 (17)	0.0316 (13)	0.0111 (13)	0.0056 (11)	0.0042 (12)
C7	0.0335 (13)	0.0360 (15)	0.0271 (12)	0.0051 (11)	0.0050 (10)	0.0008 (11)
C8	0.0402 (14)	0.0261 (13)	0.0279 (12)	0.0001 (11)	0.0073 (10)	−0.0025 (10)
C9	0.0313 (13)	0.0352 (14)	0.0249 (12)	−0.0031 (11)	0.0041 (10)	−0.0013 (10)
C10	0.0342 (13)	0.0297 (14)	0.0294 (12)	0.0018 (11)	0.0038 (10)	0.0035 (10)
C11	0.0288 (12)	0.0269 (13)	0.0369 (14)	−0.0017 (10)	0.0082 (10)	−0.0025 (11)
C12	0.0306 (13)	0.0397 (16)	0.0279 (13)	0.0016 (11)	0.0033 (10)	−0.0044 (11)
C13	0.0523 (18)	0.055 (2)	0.0426 (17)	0.0068 (16)	−0.0116 (14)	−0.0135 (15)
C14	0.072 (2)	0.0289 (16)	0.0484 (18)	−0.0021 (15)	−0.0056 (16)	−0.0009 (13)
C15	0.0335 (14)	0.0442 (16)	0.0301 (13)	−0.0060 (12)	0.0015 (11)	−0.0013 (12)
C16	0.084 (3)	0.0386 (19)	0.058 (2)	0.0077 (18)	−0.0255 (19)	0.0078 (16)
C17	0.0344 (14)	0.0302 (15)	0.0503 (17)	−0.0017 (11)	0.0074 (12)	−0.0078 (12)
C18	0.0384 (14)	0.0440 (17)	0.0324 (14)	0.0079 (13)	0.0021 (11)	0.0005 (12)
C19	0.0391 (15)	0.0419 (17)	0.0320 (14)	0.0073 (12)	0.0012 (12)	0.0036 (12)
C20	0.0434 (16)	0.0408 (17)	0.0483 (17)	−0.0079 (13)	0.0117 (13)	−0.0154 (14)
C21	0.0450 (17)	0.0450 (19)	0.062 (2)	−0.0163 (14)	0.0106 (15)	−0.0213 (16)
C22	0.0472 (16)	0.0322 (15)	0.0405 (15)	−0.0135 (13)	−0.0089 (12)	0.0067 (12)
C23	0.063 (2)	0.0439 (19)	0.0462 (18)	−0.0203 (16)	−0.0066 (15)	0.0155 (14)
C24	0.0423 (15)	0.0314 (15)	0.0327 (14)	−0.0075 (12)	−0.0053 (11)	0.0018 (11)
C25	0.0336 (13)	0.0290 (14)	0.0268 (12)	−0.0034 (10)	−0.0048 (10)	0.0027 (10)
C26	0.0295 (13)	0.0371 (15)	0.0279 (13)	−0.0044 (11)	0.0006 (10)	−0.0002 (11)
C27	0.0290 (12)	0.0361 (14)	0.0294 (13)	0.0014 (11)	−0.0037 (10)	−0.0048 (11)
C28	0.0327 (13)	0.0291 (14)	0.0362 (14)	−0.0052 (11)	−0.0058 (11)	0.0049 (11)
C29	0.0266 (12)	0.0366 (14)	0.0284 (13)	−0.0014 (11)	−0.0008 (10)	0.0037 (11)
C30	0.0293 (12)	0.0328 (14)	0.0297 (12)	0.0013 (11)	−0.0031 (10)	0.0013 (10)
C31	0.0495 (18)	0.0380 (17)	0.062 (2)	0.0075 (14)	0.0117 (15)	−0.0013 (15)
C32	0.0426 (17)	0.0515 (19)	0.0536 (19)	−0.0118 (15)	0.0169 (14)	−0.0077 (15)
C33	0.0360 (14)	0.0425 (17)	0.0417 (15)	0.0051 (12)	−0.0066 (12)	−0.0094 (13)
C34	0.0543 (19)	0.0312 (16)	0.066 (2)	−0.0042 (14)	0.0037 (16)	0.0049 (15)
C35	0.0340 (14)	0.0463 (18)	0.0340 (14)	−0.0053 (12)	0.0021 (11)	0.0068 (12)
C36	0.0535 (18)	0.053 (2)	0.0369 (15)	−0.0112 (15)	−0.0049 (13)	0.0053 (14)
C37	0.0516 (18)	0.0390 (17)	0.0409 (16)	−0.0034 (14)	−0.0047 (13)	−0.0014 (13)
C38	0.0356 (15)	0.0416 (17)	0.0391 (15)	−0.0019 (12)	0.0035 (12)	−0.0099 (12)
C39	0.0391 (17)	0.054 (2)	0.070 (2)	−0.0046 (15)	−0.0003 (15)	−0.0206 (17)
N1	0.0575 (17)	0.0461 (16)	0.0481 (15)	−0.0099 (13)	0.0030 (12)	0.0025 (13)
N2	0.0512 (16)	0.0441 (16)	0.0555 (16)	0.0037 (13)	−0.0009 (12)	0.0108 (13)
N3	0.0579 (17)	0.0490 (18)	0.0515 (16)	−0.0088 (14)	0.0043 (13)	−0.0005 (13)
N4	0.0376 (12)	0.0430 (14)	0.0373 (12)	0.0041 (11)	0.0024 (10)	−0.0053 (11)
N5	0.0526 (15)	0.0435 (16)	0.0500 (15)	−0.0001 (12)	0.0079 (12)	−0.0086 (12)
N6	0.0405 (13)	0.0383 (13)	0.0333 (12)	0.0071 (10)	0.0007 (9)	−0.0001 (10)
N7	0.0327 (11)	0.0361 (12)	0.0292 (11)	−0.0012 (10)	−0.0015 (9)	−0.0014 (9)
N8	0.0461 (14)	0.0411 (14)	0.0338 (12)	0.0065 (11)	−0.0001 (10)	0.0024 (10)
N9	0.0372 (12)	0.0447 (14)	0.0282 (11)	0.0054 (10)	0.0015 (9)	0.0061 (10)
N10	0.0392 (13)	0.0298 (12)	0.0405 (13)	−0.0057 (10)	0.0055 (10)	−0.0095 (10)
N11	0.0505 (16)	0.0465 (17)	0.0680 (19)	−0.0121 (13)	0.0124 (14)	−0.0266 (14)
N12	0.0405 (13)	0.0347 (13)	0.0436 (14)	−0.0048 (10)	0.0074 (10)	−0.0042 (10)
N13	0.0450 (13)	0.0340 (13)	0.0343 (12)	−0.0041 (10)	−0.0040 (10)	0.0054 (10)
N14	0.0617 (17)	0.0423 (16)	0.0492 (15)	−0.0249 (13)	−0.0102 (13)	0.0140 (12)
N15	0.0384 (12)	0.0298 (12)	0.0354 (12)	−0.0103 (10)	−0.0027 (9)	0.0053 (9)
N16	0.0360 (12)	0.0391 (14)	0.0378 (12)	0.0016 (10)	−0.0012 (10)	−0.0083 (10)
N17	0.0566 (16)	0.0542 (18)	0.0435 (14)	−0.0164 (14)	−0.0033 (12)	0.0034 (13)
N18	0.0379 (12)	0.0441 (15)	0.0380 (13)	−0.0049 (11)	−0.0018 (10)	−0.0057 (11)
N19	0.0337 (12)	0.0406 (13)	0.0381 (13)	−0.0069 (10)	0.0064 (9)	−0.0023 (10)
N20	0.0416 (15)	0.0491 (17)	0.082 (2)	−0.0022 (13)	0.0012 (14)	−0.0211 (16)
N21	0.0328 (12)	0.0464 (15)	0.0402 (13)	−0.0024 (10)	0.0025 (10)	−0.0089 (11)
S1	0.0775 (7)	0.0476 (5)	0.0688 (6)	−0.0077 (4)	0.0124 (5)	0.0131 (4)
S2	0.0717 (6)	0.0480 (5)	0.0709 (6)	0.0160 (4)	−0.0045 (5)	0.0095 (4)
S3	0.0581 (5)	0.0484 (5)	0.0731 (6)	0.0069 (4)	−0.0034 (4)	0.0012 (4)
Zn1	0.0385 (3)	0.0347 (3)	0.0299 (3)	0.000	0.0003 (2)	0.000
Zn2	0.0325 (3)	0.0381 (3)	0.0270 (3)	−0.0042 (2)	0.0034 (2)	−0.0048 (2)
Zn3	0.0340 (3)	0.0326 (3)	0.0347 (3)	0.000	0.0008 (2)	0.000
O1	0.149 (4)	0.097 (3)	0.148 (4)	−0.012 (3)	0.084 (3)	−0.024 (3)
O2	0.182 (7)	0.086 (4)	0.152 (6)	−0.035 (4)	−0.097 (5)	0.016 (4)

Geometric parameters (Å, º)

C1—N1	1.152 (4)	C24—H24B	0.9700
C1—S1	1.639 (3)	C24—C25	1.515 (4)
C2—N2	1.155 (4)	C24—N15	1.471 (3)
C2—S2	1.633 (4)	C25—C26	1.397 (4)
C3—N3	1.166 (5)	C25—C30	1.397 (4)
C3—S3	1.628 (4)	C26—C27	1.400 (4)
C4—H4	0.9300	C26—C32	1.515 (4)
C4—N4	1.357 (4)	C27—C28	1.409 (4)
C4—N5	1.306 (4)	C27—C33	1.515 (4)
C5—H5	0.9300	C28—C29	1.405 (4)
C5—N4	1.315 (4)	C28—C34	1.513 (4)
C5—N6	1.324 (4)	C29—C30	1.401 (4)
C6—H6A	0.9700	C29—C35	1.518 (4)
C6—H6B	0.9700	C30—C31	1.514 (4)
C6—C7	1.514 (4)	C31—H31A	0.9600
C6—N6	1.472 (4)	C31—H31B	0.9600
C7—C8	1.406 (4)	C31—H31C	0.9600
C7—C12	1.398 (4)	C32—H32A	0.9600
C8—C9	1.405 (4)	C32—H32B	0.9600
C8—C14	1.511 (4)	C32—H32C	0.9600
C9—C10	1.396 (4)	C33—H33A	0.9700
C9—C15	1.523 (4)	C33—H33B	0.9700
C10—C11	1.393 (4)	C33—N16	1.468 (4)
C10—C16	1.520 (4)	C34—H34A	0.9600
C11—C12	1.397 (4)	C34—H34B	0.9600
C11—C17	1.518 (4)	C34—H34C	0.9600
C12—C13	1.508 (4)	C35—H35A	0.9700
C13—H13A	0.9600	C35—H35B	0.9700
C13—H13B	0.9600	C35—N19	1.463 (4)
C13—H13C	0.9600	C36—H36	0.9300
C14—H14A	0.9600	C36—N17	1.313 (4)
C14—H14B	0.9600	C36—N18	1.356 (4)
C14—H14C	0.9600	C37—H37	0.9300
C15—H15A	0.9700	C37—N16	1.325 (4)
C15—H15B	0.9700	C37—N18	1.314 (4)
C15—N7	1.461 (3)	C38—H38	0.9300
C16—H16A	0.9600	C38—N19	1.325 (4)
C16—H16B	0.9600	C38—N21	1.318 (4)
C16—H16C	0.9600	C39—H39	0.9300
C17—H17A	0.9700	C39—N20	1.313 (5)
C17—H17B	0.9700	C39—N21	1.347 (4)
C17—N10	1.471 (4)	N1—Zn1	2.116 (3)
C18—H18	0.9300	N2—Zn3	2.112 (3)
C18—N8	1.309 (4)	N3—Zn2	2.194 (3)
C18—N9	1.356 (4)	N4—Zn1	2.212 (3)
C19—H19	0.9300	N5—N6	1.363 (4)
C19—N7	1.333 (4)	N7—N8	1.365 (3)
C19—N9	1.316 (4)	N9—Zn2^i	2.148 (2)
C20—H20	0.9300	N10—N11	1.357 (4)
C20—N10	1.317 (4)	N12—Zn3	2.218 (2)
C20—N12	1.314 (4)	N13—Zn1	2.198 (2)
C21—H21	0.9300	N14—N15	1.351 (3)
C21—N11	1.316 (4)	N16—N17	1.356 (4)
C21—N12	1.350 (4)	N18—Zn3^ii	2.195 (3)
C22—H22	0.9300	N19—N20	1.359 (4)
C22—N13	1.321 (4)	N21—Zn2	2.181 (2)
C22—N15	1.318 (4)	O1—H1A	0.87 (2)
C23—H23	0.9300	O1—H1B	0.86 (2)
C23—N13	1.347 (4)	O2—H2A	0.85 (2)
C23—N14	1.315 (4)	O2—H2B	0.859 (19)
C24—H24A	0.9700
N1—C1—S1	177.7 (3)	N16—C33—C27	110.2 (2)
N2—C2—S2	178.0 (3)	N16—C33—H33A	109.6
N3—C3—S3	179.6 (4)	N16—C33—H33B	109.6
N4—C4—H4	122.8	C28—C34—H34A	109.5
N5—C4—H4	122.8	C28—C34—H34B	109.5
N5—C4—N4	114.4 (3)	C28—C34—H34C	109.5
N4—C5—H5	124.7	H34A—C34—H34B	109.5
N4—C5—N6	110.7 (3)	H34A—C34—H34C	109.5
N6—C5—H5	124.7	H34B—C34—H34C	109.5
H6A—C6—H6B	108.1	C29—C35—H35A	108.8
C7—C6—H6A	109.5	C29—C35—H35B	108.8
C7—C6—H6B	109.5	H35A—C35—H35B	107.7
N6—C6—H6A	109.5	N19—C35—C29	113.7 (2)
N6—C6—H6B	109.5	N19—C35—H35A	108.8
N6—C6—C7	110.6 (2)	N19—C35—H35B	108.8
C8—C7—C6	119.4 (3)	N17—C36—H36	122.9
C12—C7—C6	119.9 (3)	N17—C36—N18	114.2 (3)
C12—C7—C8	120.6 (3)	N18—C36—H36	122.9
C7—C8—C14	119.8 (3)	N16—C37—H37	124.9
C9—C8—C7	118.9 (3)	N18—C37—H37	124.9
C9—C8—C14	121.3 (3)	N18—C37—N16	110.3 (3)
C8—C9—C15	119.5 (3)	N19—C38—H38	124.5
C10—C9—C8	120.7 (2)	N21—C38—H38	124.5
C10—C9—C15	119.8 (3)	N21—C38—N19	111.1 (3)
C9—C10—C16	119.8 (3)	N20—C39—H39	122.7
C11—C10—C9	119.3 (2)	N20—C39—N21	114.6 (3)
C11—C10—C16	120.9 (3)	N21—C39—H39	122.7
C10—C11—C12	121.0 (3)	C1—N1—Zn1	150.4 (3)
C10—C11—C17	120.7 (3)	C2—N2—Zn3	149.2 (3)
C12—C11—C17	118.3 (2)	C3—N3—Zn2	145.7 (3)
C7—C12—C13	120.2 (3)	C4—N4—Zn1	131.8 (2)
C11—C12—C7	119.3 (2)	C5—N4—C4	102.8 (3)
C11—C12—C13	120.5 (3)	C5—N4—Zn1	124.3 (2)
C12—C13—H13A	109.5	C4—N5—N6	102.8 (3)
C12—C13—H13B	109.5	C5—N6—C6	129.6 (3)
C12—C13—H13C	109.5	C5—N6—N5	109.3 (2)
H13A—C13—H13B	109.5	N5—N6—C6	121.1 (3)
H13A—C13—H13C	109.5	C19—N7—C15	129.4 (3)
H13B—C13—H13C	109.5	C19—N7—N8	109.2 (2)
C8—C14—H14A	109.5	N8—N7—C15	121.3 (2)
C8—C14—H14B	109.5	C18—N8—N7	102.8 (2)
C8—C14—H14C	109.5	C18—N9—Zn2^i	129.39 (19)
H14A—C14—H14B	109.5	C19—N9—C18	103.2 (2)
H14A—C14—H14C	109.5	C19—N9—Zn2^i	127.0 (2)
H14B—C14—H14C	109.5	C20—N10—C17	130.8 (2)
C9—C15—H15A	109.0	C20—N10—N11	109.2 (3)
C9—C15—H15B	109.0	N11—N10—C17	119.9 (2)
H15A—C15—H15B	107.8	C21—N11—N10	102.3 (3)
N7—C15—C9	112.7 (2)	C20—N12—C21	102.0 (3)
N7—C15—H15A	109.0	C20—N12—Zn3	127.9 (2)
N7—C15—H15B	109.0	C21—N12—Zn3	129.5 (2)
C10—C16—H16A	109.5	C22—N13—C23	102.4 (2)
C10—C16—H16B	109.5	C22—N13—Zn1	128.3 (2)
C10—C16—H16C	109.5	C23—N13—Zn1	128.5 (2)
H16A—C16—H16B	109.5	C23—N14—N15	102.6 (2)
H16A—C16—H16C	109.5	C22—N15—C24	131.0 (2)
H16B—C16—H16C	109.5	C22—N15—N14	109.5 (2)
C11—C17—H17A	109.3	N14—N15—C24	119.5 (2)
C11—C17—H17B	109.3	C37—N16—C33	129.1 (3)
H17A—C17—H17B	107.9	C37—N16—N17	109.9 (2)
N10—C17—C11	111.7 (2)	N17—N16—C33	121.0 (3)
N10—C17—H17A	109.3	C36—N17—N16	102.5 (3)
N10—C17—H17B	109.3	C36—N18—Zn3^ii	130.9 (2)
N8—C18—H18	122.8	C37—N18—C36	103.1 (3)
N8—C18—N9	114.4 (3)	C37—N18—Zn3^ii	124.7 (2)
N9—C18—H18	122.8	C38—N19—C35	129.6 (3)
N7—C19—H19	124.8	C38—N19—N20	108.8 (2)
N9—C19—H19	124.8	N20—N19—C35	121.6 (3)
N9—C19—N7	110.3 (3)	C39—N20—N19	102.9 (3)
N10—C20—H20	124.2	C38—N21—C39	102.6 (3)
N12—C20—H20	124.2	C38—N21—Zn2	131.0 (2)
N12—C20—N10	111.6 (3)	C39—N21—Zn2	126.3 (2)
N11—C21—H21	122.5	N1—Zn1—N1^iii	90.24 (17)
N11—C21—N12	115.0 (3)	N1^iii—Zn1—N4	177.66 (10)
N12—C21—H21	122.5	N1^iii—Zn1—N4^iii	89.79 (11)
N13—C22—H22	124.6	N1—Zn1—N4^iii	177.66 (10)
N15—C22—H22	124.6	N1—Zn1—N4	89.79 (11)
N15—C22—N13	110.8 (3)	N1^iii—Zn1—N13	92.22 (10)
N13—C23—H23	122.7	N1—Zn1—N13	90.85 (10)
N14—C23—H23	122.7	N1—Zn1—N13^iii	92.21 (10)
N14—C23—N13	114.6 (3)	N1^iii—Zn1—N13^iii	90.85 (10)
H24A—C24—H24B	107.9	N4^iii—Zn1—N4	90.28 (14)
C25—C24—H24A	109.3	N13—Zn1—N4	85.45 (9)
C25—C24—H24B	109.3	N13^iii—Zn1—N4	91.48 (9)
N15—C24—H24A	109.3	N13^iii—Zn1—N4^iii	85.45 (9)
N15—C24—H24B	109.3	N13—Zn1—N4^iii	91.48 (9)
N15—C24—C25	111.8 (2)	N13—Zn1—N13^iii	175.65 (13)
C26—C25—C24	118.6 (2)	N3—Zn2—N3^iv	180.0
C26—C25—C30	121.0 (3)	N9^v—Zn2—N3^iv	91.67 (11)
C30—C25—C24	120.5 (3)	N9^vi—Zn2—N3^iv	88.33 (11)
C25—C26—C27	119.4 (2)	N9^vi—Zn2—N3	91.67 (11)
C25—C26—C32	120.2 (3)	N9^v—Zn2—N3	88.33 (11)
C27—C26—C32	120.4 (3)	N9^v—Zn2—N9^vi	180.0
C26—C27—C28	120.4 (3)	N9^vi—Zn2—N21^iv	92.21 (9)
C26—C27—C33	120.2 (3)	N9^v—Zn2—N21	92.21 (9)
C28—C27—C33	119.4 (3)	N9^v—Zn2—N21^iv	87.79 (9)
C27—C28—C34	119.7 (3)	N9^vi—Zn2—N21	87.79 (9)
C29—C28—C27	119.2 (3)	N21—Zn2—N3^iv	88.79 (11)
C29—C28—C34	121.1 (3)	N21—Zn2—N3	91.22 (11)
C28—C29—C35	119.8 (3)	N21^iv—Zn2—N3^iv	91.21 (11)
C30—C29—C28	120.5 (2)	N21^iv—Zn2—N3	88.79 (11)
C30—C29—C35	119.7 (3)	N21—Zn2—N21^iv	180.0
C25—C30—C29	119.3 (3)	N2^iii—Zn3—N2	90.90 (17)
C25—C30—C31	120.4 (3)	N2^iii—Zn3—N12	91.06 (10)
C29—C30—C31	120.3 (3)	N2^iii—Zn3—N12^iii	93.32 (11)
C30—C31—H31A	109.5	N2—Zn3—N12	93.32 (11)
C30—C31—H31B	109.5	N2—Zn3—N12^iii	91.06 (10)
C30—C31—H31C	109.5	N2^iii—Zn3—N18^vii	178.15 (11)
H31A—C31—H31B	109.5	N2—Zn3—N18^viii	178.15 (11)
H31A—C31—H31C	109.5	N2—Zn3—N18^vii	89.32 (11)
H31B—C31—H31C	109.5	N2^iii—Zn3—N18^viii	89.32 (11)
C26—C32—H32A	109.5	N12^iii—Zn3—N12	173.75 (14)
C26—C32—H32B	109.5	N18^viii—Zn3—N12^iii	90.76 (9)
C26—C32—H32C	109.5	N18^viii—Zn3—N12	84.84 (10)
H32A—C32—H32B	109.5	N18^vii—Zn3—N12^iii	84.84 (10)
H32A—C32—H32C	109.5	N18^vii—Zn3—N12	90.76 (9)
H32B—C32—H32C	109.5	N18^vii—Zn3—N18^viii	90.52 (14)
C27—C33—H33A	109.6	H1A—O1—H1B	104 (9)
C27—C33—H33B	109.6	H2A—O2—H2B	97 (10)
H33A—C33—H33B	108.1
C4—N5—N6—C5	−0.2 (3)	C29—C35—N19—C38	111.0 (4)
C4—N5—N6—C6	177.7 (3)	C29—C35—N19—N20	−69.3 (4)
C6—C7—C8—C9	171.1 (2)	C30—C25—C26—C27	−0.5 (4)
C6—C7—C8—C14	−8.2 (4)	C30—C25—C26—C32	179.9 (3)
C6—C7—C12—C11	−171.6 (2)	C30—C29—C35—N19	−93.3 (3)
C6—C7—C12—C13	9.7 (4)	C32—C26—C27—C28	−175.3 (3)
C7—C6—N6—C5	109.1 (3)	C32—C26—C27—C33	7.0 (4)
C7—C6—N6—N5	−68.3 (3)	C33—C27—C28—C29	172.8 (2)
C7—C8—C9—C10	1.2 (4)	C33—C27—C28—C34	−8.1 (4)
C7—C8—C9—C15	−177.7 (2)	C33—N16—N17—C36	177.6 (3)
C8—C7—C12—C11	4.3 (4)	C34—C28—C29—C30	−178.9 (3)
C8—C7—C12—C13	−174.4 (3)	C34—C28—C29—C35	−0.3 (4)
C8—C9—C10—C11	2.8 (4)	C35—C29—C30—C25	−174.2 (2)
C8—C9—C10—C16	−177.8 (3)	C35—C29—C30—C31	6.6 (4)
C8—C9—C15—N7	89.4 (3)	C35—N19—N20—C39	−179.1 (3)
C9—C10—C11—C12	−3.3 (4)	C37—N16—N17—C36	−0.8 (4)
C9—C10—C11—C17	176.1 (2)	C38—N19—N20—C39	0.7 (4)
C9—C15—N7—C19	114.0 (3)	N4—C4—N5—N6	−0.2 (4)
C9—C15—N7—N8	−69.8 (3)	N4—C5—N6—C6	−177.1 (3)
C10—C9—C15—N7	−89.5 (3)	N4—C5—N6—N5	0.5 (4)
C10—C11—C12—C7	−0.2 (4)	N5—C4—N4—C5	0.4 (4)
C10—C11—C12—C13	178.4 (3)	N5—C4—N4—Zn1	168.6 (2)
C10—C11—C17—N10	113.1 (3)	N6—C5—N4—C4	−0.5 (3)
C11—C17—N10—C20	−22.7 (5)	N6—C5—N4—Zn1	−169.88 (19)
C11—C17—N10—N11	156.4 (3)	N6—C6—C7—C8	−85.6 (3)
C12—C7—C8—C9	−4.8 (4)	N6—C6—C7—C12	90.3 (3)
C12—C7—C8—C14	175.9 (3)	N7—C19—N9—C18	−0.1 (3)
C12—C11—C17—N10	−67.5 (3)	N7—C19—N9—Zn2^i	−173.99 (19)
C14—C8—C9—C10	−179.5 (3)	N8—C18—N9—C19	0.1 (4)
C14—C8—C9—C15	1.6 (4)	N8—C18—N9—Zn2^i	173.8 (2)
C15—C9—C10—C11	−178.3 (2)	N9—C18—N8—N7	0.0 (3)
C15—C9—C10—C16	1.1 (4)	N9—C19—N7—C15	176.7 (3)
C15—N7—N8—C18	−177.0 (2)	N9—C19—N7—N8	0.1 (3)
C16—C10—C11—C12	177.3 (3)	N10—C20—N12—C21	−0.1 (4)
C16—C10—C11—C17	−3.3 (4)	N10—C20—N12—Zn3	170.9 (2)
C17—C11—C12—C7	−179.6 (2)	N11—C21—N12—C20	0.5 (5)
C17—C11—C12—C13	−0.9 (4)	N11—C21—N12—Zn3	−170.3 (3)
C17—N10—N11—C21	−178.8 (3)	N12—C20—N10—C17	179.0 (3)
C19—N7—N8—C18	0.0 (3)	N12—C20—N10—N11	−0.3 (4)
C20—N10—N11—C21	0.5 (4)	N12—C21—N11—N10	−0.7 (5)
C23—N14—N15—C22	1.1 (4)	N13—C22—N15—C24	179.6 (3)
C23—N14—N15—C24	−179.4 (3)	N13—C22—N15—N14	−1.0 (4)
C24—C25—C26—C27	179.9 (2)	N13—C23—N14—N15	−0.9 (4)
C24—C25—C26—C32	0.3 (4)	N14—C23—N13—C22	0.3 (4)
C24—C25—C30—C29	175.4 (2)	N14—C23—N13—Zn1	−170.4 (3)
C24—C25—C30—C31	−5.4 (4)	N15—C22—N13—C23	0.4 (4)
C25—C24—N15—C22	−17.4 (5)	N15—C22—N13—Zn1	171.1 (2)
C25—C24—N15—N14	163.2 (3)	N15—C24—C25—C26	−71.9 (3)
C25—C26—C27—C28	5.1 (4)	N15—C24—C25—C30	108.5 (3)
C25—C26—C27—C33	−172.6 (2)	N16—C37—N18—C36	−1.1 (4)
C26—C25—C30—C29	−4.3 (4)	N16—C37—N18—Zn3^ii	−169.46 (19)
C26—C25—C30—C31	174.9 (3)	N17—C36—N18—C37	0.6 (4)
C26—C27—C28—C29	−5.0 (4)	N17—C36—N18—Zn3^ii	168.0 (2)
C26—C27—C28—C34	174.1 (3)	N18—C36—N17—N16	0.1 (4)
C26—C27—C33—N16	91.9 (3)	N18—C37—N16—C33	−177.0 (3)
C27—C28—C29—C30	0.1 (4)	N18—C37—N16—N17	1.2 (4)
C27—C28—C29—C35	178.8 (2)	N19—C38—N21—C39	2.2 (4)
C27—C33—N16—C37	110.5 (3)	N19—C38—N21—Zn2	−173.3 (2)
C27—C33—N16—N17	−67.5 (4)	N20—C39—N21—C38	−1.8 (4)
C28—C27—C33—N16	−85.9 (3)	N20—C39—N21—Zn2	174.0 (3)
C28—C29—C30—C25	4.4 (4)	N21—C38—N19—C35	177.8 (3)
C28—C29—C30—C31	−174.8 (3)	N21—C38—N19—N20	−1.9 (4)
C28—C29—C35—N19	88.0 (3)	N21—C39—N20—N19	0.8 (5)

Symmetry codes: (i) −x+3/2, y−1/2, −z+3/2; (ii) x, y+1, z; (iii) −x+1, y, −z+3/2; (iv) −x+3/2, −y+3/2, −z+1; (v) x, −y+1, z−1/2; (vi) −x+3/2, y+1/2, −z+3/2; (vii) x, y−1, z; (viii) −x+1, y−1, −z+3/2.

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O1—H1A···S1	0.87 (2)	2.50 (2)	3.368 (5)	174 (9)
O1—H1B···N3	0.86 (2)	2.27 (3)	3.107 (5)	164 (9)
O2—H2A···S2^ix	0.85 (2)	2.56 (4)	3.386 (6)	165 (13)
O2—H2B···N3	0.86 (2)	2.66 (3)	3.498 (7)	164 (10)

Symmetry code: (ix) x+1/2, y+1/2, z.