Two new isomeric zinc(II) metal–organic frameworks based on 1,5-bis­(2-methyl-1H-imidazol-1-yl)pentane and 5-methylisophthalate ligands

Many factors, such as temperature, solvent, the central metal atom and the type of coligands, may affect the nature of metal–organic frameworks (MOFs) and the framework formation in the self-assembly process, which results in the complexity of these compounds and the uncertainty of their structures. Two new isomeric Zn^II metal–organic frameworks (MOFs) based on mixed ligands, namely, poly[[μ-1,5-bis­(2-methyl-1H-imidazol-1-yl)pentane-κ²N³:N^3′](μ-5-methyl­isophthalato-κ²O¹:O³)zinc(II)], [Zn(C₉H₆O₄)(C₁₃H₂₀N₄)]_n, (I), and poly[[μ-1,5-bis­(2-methyl-1H-imidazol-1-yl)pentane-κ²N³:N^3′]­(μ₃-5-methyl­isophthalato-κ³O¹:O^1′:O³)(μ₃-5-methyl­isophthalato-κ⁴O¹:O^1′:O³,O^3′)dizinc(II)], [Zn₂(C₉H₆O₄)₂(C₁₃H₂₀N₄)]_n, (II), have been synthesized under hydro­thermal conditions and characterized by single-crystal X-ray diffraction, IR spectroscopy, elemental analysis and thermogravimetric analysis. Complex (I) displays a two-dimensional layer net, while complex (II) exhibits a twofold inter­penetrating three-dimensional framework. Both complexes show high stability and good fluorescence in the solid state at room temperature.

Computing details

For both compounds, data collection: SMART (Bruker, 2008); cell refinement: SMART (Bruker, 2008); data reduction: SAINT (Bruker, 2008); program(s) used to solve structure: SHELXTL (Bruker, 2008); program(s) used to refine structure: SHELXL2014 (Sheldrick, 2015); molecular graphics: SHELXTL (Bruker, 2008); software used to prepare material for publication: SHELXTL (Bruker, 2008).

(I) Poly[[µ-1,5-bis(2-methyl-1H-imidazol-1-yl)pentane-κ²N³:N^3'](µ-5-methylisophthalato-κ²O¹:O³)zinc(II)]

Crystal data

[Zn(C9H6O4)(C13H20N4)]	F(000) = 992
Mr = 475.84	Dx = 1.513 Mg m^−3
Monoclinic, P21/n	Mo Kα radiation, λ = 0.71073 Å
a = 9.4910 (12) Å	Cell parameters from 3751 reflections
b = 18.7233 (13) Å	θ = 2.1–25.7°
c = 11.9855 (17) Å	µ = 1.21 mm^−1
β = 101.315 (3)°	T = 291 K
V = 2088.5 (4) Å^3	Block, colorless
Z = 4	0.20 × 0.18 × 0.16 mm

Data collection

Bruker SMART APEX CCD diffractometer	3145 reflections with I > 2σ(I)
phi and ω scans	Rint = 0.070
Absorption correction: multi-scan (SADABS; Bruker, 2008)	θmax = 28.3°, θmin = 2.1°
Tmin = 0.80, Tmax = 0.83	h = −12→12
19462 measured reflections	k = −22→24
5131 independent reflections	l = −15→15

Refinement

Refinement on F^2	11 restraints
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F^2 > 2σ(F^2)] = 0.053	H-atom parameters constrained
wR(F^2) = 0.104	w = 1/[σ^2(Fo^2) + (0.030P)^2] where P = (Fo^2 + 2Fc^2)/3
S = 1.04	(Δ/σ)max = 0.001
5131 reflections	Δρmax = 0.67 e Å^−3
283 parameters	Δρmin = −1.06 e Å^−3

Special details

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

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

	x	y	z	Uiso*/Ueq
C1	0.6251 (3)	0.85279 (16)	0.2830 (2)	0.0365 (7)
C2	0.5166 (3)	0.80305 (15)	0.2781 (2)	0.0353 (7)
H2	0.4602	0.7907	0.2083	0.042*
C3	0.4918 (3)	0.77169 (16)	0.3763 (2)	0.0329 (7)
C4	0.5812 (3)	0.78604 (16)	0.4799 (2)	0.0364 (7)
H4	0.5675	0.7636	0.5461	0.044*
C5	0.6901 (3)	0.83420 (18)	0.4819 (2)	0.0450 (8)
C6	0.7122 (3)	0.86874 (17)	0.3874 (3)	0.0441 (8)
H6	0.7847	0.9027	0.3924	0.053*
C7	0.6565 (3)	0.8897 (2)	0.1787 (3)	0.0430 (8)
C8	0.3692 (3)	0.72031 (16)	0.3693 (2)	0.0382 (7)
C9	0.7881 (3)	0.85194 (17)	0.5848 (2)	0.0397 (8)
H9A	0.8785	0.8286	0.5858	0.060*
H9B	0.7495	0.8364	0.6490	0.060*
H9C	0.8023	0.9027	0.5888	0.060*
C10	0.2054 (3)	0.46156 (18)	0.4539 (3)	0.0473 (8)
H10	0.1294	0.4596	0.4925	0.057*
C11	0.2649 (4)	0.40483 (19)	0.4114 (3)	0.0491 (9)
H11	0.2387	0.3572	0.4163	0.059*
C12	0.3771 (3)	0.50386 (16)	0.3723 (2)	0.0349 (7)
C13	0.4778 (3)	0.55067 (17)	0.3287 (3)	0.0439 (8)
H13A	0.5696	0.5276	0.3373	0.066*
H13B	0.4881	0.5947	0.3705	0.066*
H13C	0.4416	0.5604	0.2496	0.066*
C14	0.4666 (4)	0.38905 (18)	0.3020 (3)	0.0570 (10)
H14A	0.5026	0.3488	0.3501	0.068*
H14B	0.5485	0.4182	0.2940	0.068*
C15	0.3990 (5)	0.3621 (2)	0.1898 (3)	0.0887 (13)
H15A	0.4607	0.3255	0.1681	0.106*
H15B	0.3091	0.3394	0.1963	0.106*
C16	0.3684 (5)	0.4160 (2)	0.0957 (3)	0.1086 (17)
H16A	0.4561	0.4372	0.0809	0.130*
H16B	0.3048	0.4533	0.1123	0.130*
C17	0.2966 (6)	0.3697 (3)	−0.0016 (3)	0.131 (2)
H17A	0.3540	0.3275	−0.0073	0.157*
H17B	0.2025	0.3548	0.0095	0.157*
C18	0.2833 (5)	0.4140 (3)	−0.1073 (3)	0.1010 (15)
H18A	0.3759	0.4176	−0.1296	0.121*
H18B	0.2515	0.4618	−0.0931	0.121*
C19	0.2106 (5)	0.3301 (3)	−0.2792 (4)	0.0989 (17)
H19	0.2988	0.3075	−0.2755	0.119*
C20	0.0942 (4)	0.3218 (2)	−0.3591 (3)	0.0635 (10)
H20	0.0848	0.2896	−0.4192	0.076*
C21	0.0396 (4)	0.40194 (18)	−0.2402 (3)	0.0507 (9)
C22	−0.0341 (4)	0.4556 (2)	−0.1836 (3)	0.0589 (10)
H22A	−0.0063	0.4502	−0.1026	0.088*
H22B	−0.1361	0.4494	−0.2062	0.088*
H22C	−0.0081	0.5025	−0.2050	0.088*
N1	0.2760 (3)	0.52360 (13)	0.4309 (2)	0.0394 (6)
N2	0.3730 (3)	0.43095 (14)	0.3588 (2)	0.0423 (6)
N3	0.1754 (4)	0.3791 (2)	−0.2014 (3)	0.1005 (14)
N4	−0.0113 (3)	0.36841 (14)	−0.3397 (2)	0.0419 (6)
O1	0.7093 (3)	0.94941 (14)	0.18676 (18)	0.0633 (7)
O2	0.6253 (2)	0.85306 (12)	0.08773 (18)	0.0521 (6)
O3	0.2858 (2)	0.71001 (12)	0.27618 (17)	0.0529 (6)
O4	0.3529 (2)	0.68946 (11)	0.46039 (16)	0.0414 (5)
Zn1	0.19652 (4)	0.62010 (2)	0.45205 (3)	0.03624 (12)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
C1	0.0401 (18)	0.0398 (18)	0.0299 (16)	0.0067 (15)	0.0076 (13)	0.0110 (13)
C2	0.0343 (17)	0.0427 (19)	0.0291 (16)	0.0065 (15)	0.0067 (13)	0.0028 (14)
C3	0.0315 (16)	0.0379 (18)	0.0297 (15)	0.0050 (13)	0.0073 (13)	0.0020 (13)
C4	0.0402 (18)	0.0409 (18)	0.0277 (15)	0.0002 (15)	0.0056 (13)	0.0046 (13)
C5	0.046 (2)	0.055 (2)	0.0300 (16)	−0.0021 (17)	−0.0020 (13)	0.0044 (14)
C6	0.0393 (19)	0.048 (2)	0.0453 (19)	−0.0083 (15)	0.0092 (15)	0.0067 (16)
C7	0.0352 (18)	0.059 (2)	0.0364 (18)	0.0058 (17)	0.0115 (14)	0.0096 (17)
C8	0.0387 (18)	0.0427 (19)	0.0340 (17)	0.0053 (15)	0.0094 (14)	−0.0029 (15)
C9	0.0385 (18)	0.0471 (19)	0.0291 (14)	−0.0233 (15)	−0.0044 (12)	0.0058 (14)
C10	0.042 (2)	0.047 (2)	0.053 (2)	−0.0053 (17)	0.0102 (16)	0.0018 (17)
C11	0.048 (2)	0.041 (2)	0.053 (2)	−0.0104 (17)	−0.0018 (17)	0.0006 (17)
C12	0.0347 (17)	0.0379 (19)	0.0290 (15)	0.0033 (14)	−0.0010 (12)	−0.0047 (13)
C13	0.0422 (19)	0.043 (2)	0.0493 (19)	0.0053 (15)	0.0145 (15)	−0.0036 (15)
C14	0.070 (3)	0.043 (2)	0.060 (2)	0.0142 (19)	0.0191 (19)	−0.0064 (17)
C15	0.094 (3)	0.096 (3)	0.077 (2)	−0.013 (3)	0.019 (2)	−0.042 (2)
C16	0.062 (3)	0.167 (5)	0.088 (3)	0.033 (3)	−0.007 (3)	−0.007 (2)
C17	0.144 (5)	0.165 (5)	0.079 (2)	−0.003 (4)	0.011 (3)	0.002 (3)
C18	0.073 (3)	0.141 (4)	0.085 (2)	−0.028 (3)	0.005 (2)	−0.002 (2)
C19	0.058 (3)	0.114 (4)	0.111 (4)	0.045 (3)	−0.019 (3)	−0.032 (3)
C20	0.054 (2)	0.065 (3)	0.072 (3)	0.013 (2)	0.012 (2)	−0.017 (2)
C21	0.048 (2)	0.047 (2)	0.054 (2)	0.0077 (17)	0.0004 (17)	−0.0062 (17)
C22	0.057 (2)	0.075 (3)	0.043 (2)	0.006 (2)	0.0050 (16)	−0.0151 (18)
N1	0.0425 (16)	0.0339 (15)	0.0436 (15)	−0.0051 (12)	0.0129 (12)	−0.0022 (12)
N2	0.0455 (17)	0.0398 (16)	0.0396 (15)	0.0031 (13)	0.0037 (12)	−0.0046 (12)
N3	0.073 (2)	0.103 (3)	0.105 (2)	0.047 (2)	−0.033 (2)	−0.041 (2)
N4	0.0422 (16)	0.0448 (16)	0.0392 (15)	0.0038 (13)	0.0094 (12)	−0.0023 (12)
O1	0.0734 (18)	0.0659 (18)	0.0541 (15)	−0.0207 (14)	0.0213 (13)	0.0156 (13)
O2	0.0609 (16)	0.0602 (15)	0.0385 (13)	−0.0091 (12)	0.0176 (11)	0.0071 (11)
O3	0.0512 (14)	0.0712 (16)	0.0353 (12)	−0.0185 (12)	0.0060 (11)	−0.0128 (11)
O4	0.0484 (13)	0.0409 (13)	0.0365 (12)	−0.0103 (10)	0.0120 (10)	0.0017 (10)
Zn1	0.0401 (2)	0.0394 (2)	0.0311 (2)	−0.00457 (18)	0.01143 (15)	−0.00526 (16)

Geometric parameters (Å, º)

C1—C2	1.381 (4)	C14—H14A	0.9700
C1—C6	1.390 (4)	C14—H14B	0.9700
C1—C7	1.508 (4)	C15—C16	1.4979 (10)
C2—C3	1.377 (4)	C15—H15A	0.9700
C2—H2	0.9300	C15—H15B	0.9700
C3—C4	1.385 (4)	C16—C17	1.5048 (10)
C3—C8	1.499 (4)	C16—H16A	0.9700
C4—C5	1.368 (4)	C16—H16B	0.9700
C4—H4	0.9300	C17—C18	1.4979 (10)
C5—C6	1.356 (4)	C17—H17A	0.9700
C5—C9	1.431 (4)	C17—H17B	0.9700
C6—H6	0.9300	C18—N3	1.515 (5)
C7—O1	1.220 (4)	C18—H18A	0.9700
C7—O2	1.274 (4)	C18—H18B	0.9700
C8—O3	1.250 (3)	C19—C20	1.322 (5)
C8—O4	1.271 (3)	C19—N3	1.395 (5)
C9—H9A	0.9600	C19—H19	0.9300
C9—H9B	0.9600	C20—N4	1.383 (4)
C9—H9C	0.9600	C20—H20	0.9300
C10—C11	1.349 (4)	C21—N4	1.350 (4)
C10—N1	1.396 (4)	C21—N3	1.351 (4)
C10—H10	0.9300	C21—C22	1.465 (4)
C11—N2	1.395 (4)	C22—H22A	0.9600
C11—H11	0.9300	C22—H22B	0.9600
C12—N1	1.347 (3)	C22—H22C	0.9600
C12—N2	1.374 (4)	N1—Zn1	1.993 (2)
C12—C13	1.467 (4)	N4—Zn1^i	2.005 (3)
C13—H13A	0.9600	O2—Zn1^ii	1.946 (2)
C13—H13B	0.9600	O4—Zn1	1.960 (2)
C13—H13C	0.9600	Zn1—O2^iii	1.946 (2)
C14—N2	1.451 (4)	Zn1—N4^i	2.005 (3)
C14—C15	1.461 (5)
C2—C1—C6	119.3 (3)	C14—C15—H15B	108.2
C2—C1—C7	122.8 (3)	H15A—C15—H15B	107.3
C6—C1—C7	117.9 (3)	C15—C16—C17	100.8 (3)
C1—C2—C3	120.2 (3)	C15—C16—H16A	111.6
C1—C2—H2	119.9	C17—C16—H16A	111.6
C3—C2—H2	119.9	C15—C16—H16B	111.6
C4—C3—C2	120.4 (3)	C17—C16—H16B	111.6
C4—C3—C8	120.5 (3)	H16A—C16—H16B	109.4
C2—C3—C8	119.1 (3)	C18—C17—C16	106.7 (3)
C5—C4—C3	118.2 (3)	C18—C17—H17A	110.4
C5—C4—H4	120.9	C16—C17—H17A	110.4
C3—C4—H4	120.9	C18—C17—H17B	110.4
C6—C5—C4	122.6 (3)	C16—C17—H17B	110.4
C6—C5—C9	115.4 (3)	H17A—C17—H17B	108.6
C4—C5—C9	122.0 (3)	C17—C18—N3	108.9 (4)
C5—C6—C1	119.2 (3)	C17—C18—H18A	109.9
C5—C6—H6	120.4	N3—C18—H18A	109.9
C1—C6—H6	120.4	C17—C18—H18B	109.9
O1—C7—O2	125.7 (3)	N3—C18—H18B	109.9
O1—C7—C1	120.0 (3)	H18A—C18—H18B	108.3
O2—C7—C1	114.3 (3)	C20—C19—N3	106.6 (4)
O3—C8—O4	122.3 (3)	C20—C19—H19	126.7
O3—C8—C3	119.8 (3)	N3—C19—H19	126.7
O4—C8—C3	117.8 (3)	C19—C20—N4	109.5 (3)
C5—C9—H9A	109.5	C19—C20—H20	125.2
C5—C9—H9B	109.5	N4—C20—H20	125.2
H9A—C9—H9B	109.5	N4—C21—N3	108.0 (3)
C5—C9—H9C	109.5	N4—C21—C22	127.4 (3)
H9A—C9—H9C	109.5	N3—C21—C22	124.6 (3)
H9B—C9—H9C	109.5	C21—C22—H22A	109.5
C11—C10—N1	109.1 (3)	C21—C22—H22B	109.5
C11—C10—H10	125.4	H22A—C22—H22B	109.5
N1—C10—H10	125.4	C21—C22—H22C	109.5
C10—C11—N2	107.1 (3)	H22A—C22—H22C	109.5
C10—C11—H11	126.4	H22B—C22—H22C	109.5
N2—C11—H11	126.4	C12—N1—C10	107.1 (3)
N1—C12—N2	109.1 (3)	C12—N1—Zn1	129.9 (2)
N1—C12—C13	127.1 (3)	C10—N1—Zn1	121.4 (2)
N2—C12—C13	123.8 (3)	C12—N2—C11	107.5 (3)
C12—C13—H13A	109.5	C12—N2—C14	125.9 (3)
C12—C13—H13B	109.5	C11—N2—C14	126.5 (3)
H13A—C13—H13B	109.5	C21—N3—C19	108.4 (3)
C12—C13—H13C	109.5	C21—N3—C18	125.4 (4)
H13A—C13—H13C	109.5	C19—N3—C18	124.5 (4)
H13B—C13—H13C	109.5	C21—N4—C20	107.3 (3)
N2—C14—C15	114.8 (3)	C21—N4—Zn1^i	131.2 (2)
N2—C14—H14A	108.6	C20—N4—Zn1^i	121.5 (2)
C15—C14—H14A	108.6	C7—O2—Zn1^ii	121.1 (2)
N2—C14—H14B	108.6	C8—O4—Zn1	118.41 (19)
C15—C14—H14B	108.6	O2^iii—Zn1—O4	99.79 (9)
H14A—C14—H14B	107.5	O2^iii—Zn1—N1	122.87 (10)
C16—C15—C14	116.5 (3)	O4—Zn1—N1	107.78 (9)
C16—C15—H15A	108.2	O2^iii—Zn1—N4^i	97.55 (10)
C14—C15—H15A	108.2	O4—Zn1—N4^i	121.22 (9)
C16—C15—H15B	108.2	N1—Zn1—N4^i	108.39 (10)
C6—C1—C2—C3	2.5 (4)	C13—C12—N1—Zn1	14.4 (4)
C7—C1—C2—C3	−179.2 (3)	C11—C10—N1—C12	1.0 (3)
C1—C2—C3—C4	−4.4 (4)	C11—C10—N1—Zn1	167.7 (2)
C1—C2—C3—C8	177.3 (3)	N1—C12—N2—C11	−0.1 (3)
C2—C3—C4—C5	2.7 (4)	C13—C12—N2—C11	179.8 (3)
C8—C3—C4—C5	−179.0 (3)	N1—C12—N2—C14	−178.9 (3)
C3—C4—C5—C6	0.9 (5)	C13—C12—N2—C14	1.0 (4)
C3—C4—C5—C9	−179.6 (3)	C10—C11—N2—C12	0.7 (3)
C4—C5—C6—C1	−2.8 (5)	C10—C11—N2—C14	179.5 (3)
C9—C5—C6—C1	177.7 (3)	C15—C14—N2—C12	−106.0 (4)
C2—C1—C6—C5	1.1 (5)	C15—C14—N2—C11	75.4 (4)
C7—C1—C6—C5	−177.4 (3)	N4—C21—N3—C19	0.2 (5)
C2—C1—C7—O1	151.7 (3)	C22—C21—N3—C19	−177.9 (4)
C6—C1—C7—O1	−29.9 (4)	N4—C21—N3—C18	165.9 (4)
C2—C1—C7—O2	−29.2 (4)	C22—C21—N3—C18	−12.2 (7)
C6—C1—C7—O2	149.2 (3)	C20—C19—N3—C21	−3.1 (6)
C4—C3—C8—O3	177.1 (3)	C20—C19—N3—C18	−168.9 (4)
C2—C3—C8—O3	−4.6 (4)	C17—C18—N3—C21	104.7 (6)
C4—C3—C8—O4	−1.7 (4)	C17—C18—N3—C19	−91.8 (6)
C2—C3—C8—O4	176.6 (3)	N3—C21—N4—C20	2.6 (4)
N1—C10—C11—N2	−1.1 (3)	C22—C21—N4—C20	−179.4 (4)
N2—C14—C15—C16	72.5 (5)	N3—C21—N4—Zn1^i	−174.8 (3)
C14—C15—C16—C17	−178.1 (4)	C22—C21—N4—Zn1^i	3.2 (5)
C15—C16—C17—C18	−170.1 (4)	C19—C20—N4—C21	−4.6 (5)
C16—C17—C18—N3	−163.7 (4)	C19—C20—N4—Zn1^i	173.1 (3)
N3—C19—C20—N4	4.7 (5)	O1—C7—O2—Zn1^ii	13.4 (5)
N2—C12—N1—C10	−0.5 (3)	C1—C7—O2—Zn1^ii	−165.59 (19)
C13—C12—N1—C10	179.5 (3)	O3—C8—O4—Zn1	2.9 (4)
N2—C12—N1—Zn1	−165.74 (19)	C3—C8—O4—Zn1	−178.30 (19)

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

(II) Poly[[µ-1,5-bis(2-methyl-1H-imidazol-1-yl)pentane-κ²N³:N^3'](µ₃-5-methylisophthalato-κ³O¹:O^1':O³)(µ₃-5-methylisophthalato-κ⁴O¹:O^1':O³,O^3')dizinc(II)]

Crystal data

[Zn2(C9H6O4)2(C13H20N4)]	F(000) = 1480
Mr = 719.34	Dx = 1.511 Mg m^−3
Monoclinic, P21/n	Mo Kα radiation, λ = 0.71073 Å
a = 11.1005 (17) Å	Cell parameters from 3139 reflections
b = 17.486 (3) Å	θ = 2.1–25.2°
c = 16.372 (2) Å	µ = 1.57 mm^−1
β = 95.625 (2)°	T = 296 K
V = 3162.5 (8) Å^3	Block, colorless
Z = 4	0.32 × 0.22 × 0.15 mm

Data collection

Bruker SMART APEX CCD diffractometer	5131 reflections with I > 2σ(I)
phi and ω scans	Rint = 0.043
Absorption correction: multi-scan (SADABS; Bruker, 2008)	θmax = 27.6°, θmin = 1.7°
Tmin = 0.63, Tmax = 0.80	h = −14→14
36028 measured reflections	k = −22→22
7256 independent reflections	l = −21→21

Refinement

Refinement on F^2	6 restraints
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F^2 > 2σ(F^2)] = 0.034	H-atom parameters constrained
wR(F^2) = 0.086	w = 1/[σ^2(Fo^2) + (0.040P)^2 + 1.220P] where P = (Fo^2 + 2Fc^2)/3
S = 1.00	(Δ/σ)max < 0.001
7256 reflections	Δρmax = 0.34 e Å^−3
475 parameters	Δρmin = −0.26 e Å^−3

Special details

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

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

	x	y	z	Uiso*/Ueq	Occ. (<1)
Zn1	0.05036 (2)	0.16234 (2)	−0.16592 (2)	0.03153 (8)
Zn2	−0.02623 (3)	0.33752 (2)	−0.31319 (2)	0.03484 (8)
C1	−0.2793 (2)	0.15344 (12)	−0.30902 (13)	0.0296 (5)
C2	−0.2977 (2)	0.08685 (13)	−0.26613 (14)	0.0336 (5)
H2	−0.2471	0.0755	−0.2190	0.040*
C3	−0.3895 (2)	0.03731 (13)	−0.29217 (15)	0.0367 (6)
C4	−0.4666 (2)	0.05491 (15)	−0.36186 (17)	0.0447 (6)
H4	−0.5282	0.0210	−0.3795	0.054*
C5	−0.4535 (2)	0.12205 (15)	−0.40570 (15)	0.0411 (6)
C6	−0.3579 (2)	0.17062 (13)	−0.37868 (14)	0.0353 (5)
H6	−0.3462	0.2153	−0.4076	0.042*
C7	−0.1764 (2)	0.20578 (13)	−0.28062 (14)	0.0304 (5)
C8	−0.4081 (2)	−0.03428 (16)	−0.2435 (2)	0.0495 (7)
C9	−0.5391 (3)	0.1424 (2)	−0.47983 (19)	0.0683 (10)
H9A	−0.5250	0.1091	−0.5245	0.102*
H9B	−0.5257	0.1945	−0.4952	0.102*
H9C	−0.6211	0.1366	−0.4669	0.102*
C10	0.2197 (2)	0.37392 (13)	−0.15814 (14)	0.0337 (5)
C11	0.2425 (2)	0.42546 (14)	−0.21945 (14)	0.0358 (5)
H11	0.2196	0.4137	−0.2742	0.043*
C12	0.2991 (2)	0.49426 (13)	−0.19913 (14)	0.0362 (5)
C13	0.3299 (2)	0.51224 (14)	−0.11678 (15)	0.0396 (6)
H13	0.3681	0.5585	−0.1032	0.047*
C14	0.3046 (2)	0.46243 (15)	−0.05470 (14)	0.0396 (6)
C15	0.2505 (2)	0.39341 (14)	−0.07636 (15)	0.0384 (6)
H15	0.2343	0.3591	−0.0354	0.046*
C16	0.1596 (2)	0.29963 (14)	−0.18121 (15)	0.0353 (5)
C17	0.3283 (2)	0.54925 (14)	−0.26573 (16)	0.0407 (6)
C18	0.3327 (3)	0.48551 (17)	0.03429 (16)	0.0556 (8)
H18A	0.2623	0.5085	0.0538	0.083*
H18B	0.3981	0.5216	0.0389	0.083*
H18C	0.3554	0.4411	0.0666	0.083*
C19	0.0766 (2)	0.11133 (13)	0.00854 (14)	0.0360 (6)
C20	−0.1086 (3)	0.08888 (17)	0.04068 (17)	0.0528 (7)
H20	−0.1737	0.0763	0.0697	0.063*
C21	−0.1129 (2)	0.10806 (17)	−0.03944 (17)	0.0496 (7)
H21	−0.1829	0.1113	−0.0754	0.059*
C22	0.2097 (2)	0.11930 (17)	0.01574 (16)	0.0474 (7)
H22A	0.2360	0.1278	−0.0377	0.071*
H22B	0.2463	0.0734	0.0388	0.071*
H22C	0.2333	0.1619	0.0507	0.071*
C23	0.0570 (3)	0.08056 (17)	0.15708 (15)	0.0515 (7)
H23A	0.1435	0.0710	0.1609	0.062*
H23B	0.0184	0.0362	0.1786	0.062*
C24	0.0325 (4)	0.15023 (18)	0.20813 (19)	0.0721 (10)
H24A	0.0623	0.1953	0.1820	0.087*
H24B	−0.0543	0.1560	0.2088	0.087*
C25	0.0889 (3)	0.1466 (2)	0.2937 (2)	0.0860 (13)
H25C	0.1764	0.1486	0.2953	0.103*	0.626 (9)
H25D	0.0661	0.0999	0.3202	0.103*	0.626 (9)
H25A	0.1639	0.1192	0.2893	0.103*	0.374 (9)
H25B	0.0376	0.1114	0.3202	0.103*	0.374 (9)
C26	0.0053 (11)	0.2506 (7)	0.3682 (6)	0.065 (3)	0.374 (9)
H26A	−0.0155	0.2817	0.3198	0.078*	0.374 (9)
H26B	−0.0610	0.2153	0.3737	0.078*	0.374 (9)
C27	0.1220 (10)	0.2051 (6)	0.3579 (5)	0.059 (3)	0.374 (9)
H27A	0.1844	0.2387	0.3410	0.071*	0.374 (9)
H27B	0.1518	0.1808	0.4092	0.071*	0.374 (9)
C28	0.033 (2)	0.3681 (12)	0.4398 (16)	0.054 (5)	0.374 (9)
H28	0.0380	0.3982	0.3934	0.065*	0.374 (9)
C29	0.037 (3)	0.398 (2)	0.532 (2)	0.051 (6)	0.374 (9)
H29	0.0466	0.4486	0.5508	0.061*	0.374 (9)
C30	0.0133 (10)	0.2760 (8)	0.5195 (8)	0.040 (3)	0.374 (9)
C30A	−0.0055 (14)	0.1985 (6)	0.5455 (9)	0.075 (4)	0.374 (9)
H30A	0.0196	0.1939	0.6031	0.112*	0.374 (9)
H30B	0.0411	0.1643	0.5153	0.112*	0.374 (9)
H30C	−0.0898	0.1859	0.5354	0.112*	0.374 (9)
N1	0.00270 (18)	0.12210 (11)	−0.05950 (12)	0.0353 (5)
N2	0.0110 (2)	0.09173 (12)	0.07065 (12)	0.0434 (5)
N3	0.0217 (10)	0.2995 (5)	0.4405 (5)	0.045 (2)	0.374 (9)
N4	0.0255 (2)	0.34020 (12)	0.57277 (13)	0.0405 (5)
O1	0.15196 (17)	0.25053 (10)	−0.12454 (10)	0.0462 (5)
O2	0.11837 (15)	0.28620 (9)	−0.25399 (10)	0.0413 (4)
O3	0.2821 (2)	0.53959 (13)	−0.33578 (12)	0.0670 (6)
O4	0.40538 (19)	0.60062 (10)	−0.24445 (11)	0.0547 (5)
O5	−0.11696 (15)	0.19213 (10)	−0.21343 (10)	0.0407 (4)
O6	−0.15918 (17)	0.26201 (10)	−0.32596 (11)	0.0458 (4)
O7	−0.3765 (2)	−0.03635 (13)	−0.16973 (14)	0.0745 (7)
O8	−0.4546 (2)	−0.09066 (12)	−0.28117 (15)	0.0763 (7)
N3A	0.0874 (6)	0.3045 (3)	0.4591 (3)	0.0445 (12)	0.626 (9)
C28A	0.0634 (13)	0.3844 (7)	0.4526 (10)	0.058 (3)	0.626 (9)
H28A	0.0734	0.4157	0.4079	0.070*	0.626 (9)
C29A	0.0270 (18)	0.4035 (11)	0.5177 (15)	0.061 (5)	0.626 (9)
H29A	0.0032	0.4529	0.5298	0.073*	0.626 (9)
C31A	0.0666 (7)	0.2840 (4)	0.5347 (5)	0.0443 (17)	0.626 (9)
C31	0.0834 (11)	0.2034 (4)	0.5662 (5)	0.097 (4)	0.626 (9)
H31A	0.0340	0.1693	0.5314	0.146*	0.626 (9)
H31B	0.0602	0.2006	0.6211	0.146*	0.626 (9)
H31C	0.1669	0.1890	0.5663	0.146*	0.626 (9)
C27A	0.1314 (5)	0.2542 (3)	0.3964 (3)	0.0538 (18)	0.626 (9)
H27C	0.1863	0.2830	0.3657	0.065*	0.626 (9)
H27D	0.1772	0.2127	0.4238	0.065*	0.626 (9)
C26A	0.0371 (7)	0.2217 (4)	0.3392 (5)	0.076 (2)	0.626 (9)
H26C	0.0095	0.2597	0.2984	0.091*	0.626 (9)
H26D	−0.0313	0.2070	0.3683	0.091*	0.626 (9)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Zn1	0.04157 (16)	0.02407 (14)	0.02896 (14)	0.00004 (12)	0.00347 (12)	−0.00089 (11)
Zn2	0.04725 (18)	0.02420 (14)	0.03306 (15)	−0.00411 (12)	0.00387 (12)	0.00100 (11)
C1	0.0362 (12)	0.0258 (12)	0.0278 (11)	0.0032 (10)	0.0076 (10)	0.0018 (9)
C2	0.0373 (13)	0.0315 (13)	0.0316 (12)	0.0025 (10)	0.0025 (10)	0.0018 (10)
C3	0.0343 (13)	0.0307 (13)	0.0456 (14)	−0.0005 (10)	0.0066 (11)	0.0058 (11)
C4	0.0413 (15)	0.0391 (15)	0.0535 (16)	−0.0090 (12)	0.0025 (13)	0.0022 (12)
C5	0.0419 (15)	0.0433 (15)	0.0369 (14)	−0.0017 (12)	−0.0021 (11)	0.0038 (11)
C6	0.0390 (13)	0.0329 (13)	0.0339 (12)	0.0008 (11)	0.0023 (10)	0.0069 (10)
C7	0.0342 (13)	0.0273 (12)	0.0307 (12)	0.0018 (10)	0.0090 (10)	−0.0016 (9)
C8	0.0323 (14)	0.0409 (16)	0.076 (2)	−0.0006 (12)	0.0106 (14)	0.0206 (15)
C9	0.060 (2)	0.082 (2)	0.059 (2)	−0.0118 (17)	−0.0169 (16)	0.0211 (17)
C10	0.0365 (13)	0.0291 (12)	0.0355 (13)	−0.0067 (10)	0.0039 (11)	0.0019 (10)
C11	0.0398 (14)	0.0386 (14)	0.0291 (12)	−0.0049 (11)	0.0040 (10)	0.0000 (10)
C12	0.0422 (14)	0.0333 (13)	0.0342 (12)	−0.0032 (11)	0.0099 (11)	0.0047 (10)
C13	0.0521 (15)	0.0300 (13)	0.0370 (13)	−0.0149 (11)	0.0061 (12)	−0.0006 (10)
C14	0.0473 (15)	0.0415 (14)	0.0294 (12)	−0.0112 (12)	0.0007 (11)	−0.0001 (11)
C15	0.0423 (14)	0.0399 (14)	0.0330 (13)	−0.0128 (11)	0.0036 (11)	0.0056 (11)
C16	0.0322 (13)	0.0291 (13)	0.0451 (15)	−0.0020 (10)	0.0072 (11)	−0.0001 (11)
C17	0.0521 (16)	0.0331 (14)	0.0397 (15)	0.0006 (12)	0.0179 (13)	0.0019 (11)
C18	0.075 (2)	0.0562 (18)	0.0352 (14)	−0.0207 (16)	0.0038 (14)	−0.0029 (13)
C19	0.0504 (15)	0.0280 (12)	0.0291 (12)	−0.0055 (11)	0.0012 (11)	−0.0007 (10)
C20	0.0510 (17)	0.066 (2)	0.0429 (15)	−0.0070 (15)	0.0105 (13)	0.0089 (14)
C21	0.0402 (15)	0.0664 (19)	0.0417 (15)	−0.0039 (14)	0.0020 (12)	0.0081 (14)
C22	0.0523 (17)	0.0555 (18)	0.0337 (14)	−0.0052 (14)	0.0004 (12)	0.0025 (12)
C23	0.0675 (19)	0.0580 (18)	0.0285 (13)	−0.0090 (15)	0.0019 (13)	0.0025 (12)
C24	0.112 (3)	0.059 (2)	0.0519 (18)	−0.0273 (19)	0.037 (2)	−0.0102 (15)
C25	0.081 (3)	0.121 (3)	0.060 (2)	−0.030 (2)	0.0207 (19)	−0.044 (2)
C26	0.083 (8)	0.069 (7)	0.044 (5)	−0.004 (6)	0.018 (5)	−0.012 (5)
C27	0.057 (6)	0.083 (8)	0.041 (5)	−0.006 (5)	0.015 (4)	−0.014 (5)
C28	0.068 (8)	0.052 (9)	0.046 (7)	0.001 (6)	0.026 (6)	0.014 (6)
C29	0.055 (9)	0.061 (14)	0.040 (11)	0.017 (7)	0.023 (6)	0.017 (7)
C30	0.047 (6)	0.036 (5)	0.038 (6)	0.001 (5)	0.011 (5)	−0.008 (4)
C30A	0.123 (11)	0.028 (5)	0.078 (9)	0.016 (7)	0.035 (9)	0.004 (5)
N1	0.0426 (12)	0.0329 (11)	0.0305 (11)	−0.0026 (9)	0.0035 (9)	0.0043 (8)
N2	0.0557 (14)	0.0433 (13)	0.0315 (11)	−0.0048 (11)	0.0055 (10)	0.0037 (9)
N3	0.055 (6)	0.053 (5)	0.028 (4)	0.001 (4)	0.003 (4)	−0.004 (3)
N4	0.0566 (14)	0.0268 (11)	0.0398 (12)	0.0038 (10)	0.0122 (10)	0.0097 (10)
O1	0.0602 (12)	0.0359 (10)	0.0419 (10)	−0.0158 (9)	0.0020 (9)	0.0023 (8)
O2	0.0488 (10)	0.0343 (10)	0.0395 (10)	−0.0004 (8)	−0.0023 (8)	−0.0098 (8)
O3	0.0883 (16)	0.0705 (15)	0.0422 (12)	−0.0185 (12)	0.0056 (11)	0.0175 (10)
O4	0.0837 (15)	0.0369 (10)	0.0453 (11)	−0.0213 (10)	0.0154 (10)	0.0056 (8)
O5	0.0371 (9)	0.0488 (10)	0.0351 (9)	−0.0032 (8)	−0.0019 (8)	0.0050 (8)
O6	0.0558 (11)	0.0366 (10)	0.0431 (10)	−0.0153 (9)	−0.0046 (8)	0.0104 (8)
O7	0.1042 (19)	0.0592 (14)	0.0625 (15)	0.0117 (13)	0.0201 (14)	0.0310 (12)
O8	0.0730 (15)	0.0404 (12)	0.1082 (19)	−0.0248 (11)	−0.0269 (13)	0.0266 (12)
N3A	0.052 (3)	0.046 (2)	0.037 (3)	0.000 (2)	0.013 (2)	−0.0024 (19)
C28A	0.091 (9)	0.035 (4)	0.053 (6)	0.003 (4)	0.027 (5)	0.015 (4)
C29A	0.113 (11)	0.028 (5)	0.047 (8)	0.017 (5)	0.030 (6)	0.022 (4)
C31A	0.073 (5)	0.028 (3)	0.032 (3)	−0.006 (4)	0.009 (4)	−0.003 (2)
C31	0.206 (11)	0.037 (3)	0.054 (4)	0.035 (6)	0.043 (6)	0.007 (3)
C27A	0.061 (3)	0.062 (4)	0.042 (3)	−0.009 (3)	0.023 (2)	−0.007 (3)
C26A	0.055 (4)	0.097 (5)	0.073 (5)	−0.001 (4)	−0.007 (4)	−0.040 (4)

Geometric parameters (Å, º)

Zn1—O4^i	1.9238 (17)	C21—H21	0.9300
Zn1—O1	1.9896 (17)	C22—H22A	0.9600
Zn1—N1	1.9979 (19)	C22—H22B	0.9600
Zn1—O5	2.0107 (17)	C22—H22C	0.9600
Zn2—O6	1.9761 (17)	C23—N2	1.470 (3)
Zn2—O2	2.0041 (17)	C23—C24	1.517 (4)
Zn2—N4^ii	2.007 (2)	C23—H23A	0.9700
Zn2—O8^iii	2.018 (2)	C23—H23B	0.9700
Zn2—O7^iii	2.460 (2)	C24—C25	1.479 (5)
Zn2—C8^iii	2.559 (3)	C24—H24A	0.9700
C1—C2	1.385 (3)	C24—H24B	0.9700
C1—C6	1.399 (3)	C25—C27	1.486 (11)
C1—C7	1.501 (3)	C25—C26A	1.641 (8)
C2—C3	1.374 (3)	C25—H25C	0.9700
C2—H2	0.9300	C25—H25D	0.9700
C3—C4	1.392 (4)	C25—H25A	0.9700
C3—C8	1.509 (3)	C25—H25B	0.9700
C4—C5	1.391 (3)	C26—N3	1.458 (14)
C4—H4	0.9300	C26—C27	1.543 (17)
C5—C6	1.397 (3)	C26—H26A	0.9700
C5—C9	1.509 (4)	C26—H26B	0.9700
C6—H6	0.9300	C27—H27A	0.9700
C7—O5	1.249 (3)	C27—H27B	0.9700
C7—O6	1.258 (3)	C28—N3	1.21 (2)
C8—O7	1.225 (4)	C28—C29	1.60 (5)
C8—O8	1.248 (4)	C28—H28	0.9300
C8—Zn2^iv	2.559 (3)	C29—N4	1.23 (3)
C9—H9A	0.9600	C29—H29	0.9300
C9—H9B	0.9600	C30—N3	1.369 (15)
C9—H9C	0.9600	C30—N4	1.421 (13)
C10—C11	1.391 (3)	C30—C30A	1.441 (18)
C10—C15	1.392 (3)	C30A—H30A	0.9600
C10—C16	1.492 (3)	C30A—H30B	0.9600
C11—C12	1.383 (3)	C30A—H30C	0.9600
C11—H11	0.9300	N4—C31A	1.273 (8)
C12—C13	1.394 (3)	N4—C29A	1.43 (2)
C12—C17	1.512 (3)	N4—Zn2^v	2.007 (2)
C13—C14	1.388 (3)	O4—Zn1^vi	1.9238 (17)
C13—H13	0.9300	O7—Zn2^iv	2.459 (2)
C14—C15	1.379 (3)	O8—Zn2^iv	2.018 (2)
C14—C18	1.514 (3)	N3A—C31A	1.329 (9)
C15—H15	0.9300	N3A—C28A	1.424 (14)
C16—O2	1.256 (3)	N3A—C27A	1.472 (7)
C16—O1	1.273 (3)	C28A—C29A	1.22 (3)
C17—O3	1.221 (3)	C28A—H28A	0.9300
C17—O4	1.266 (3)	C29A—H29A	0.9300
C18—H18A	0.9600	C31A—C31	1.506 (10)
C18—H18B	0.9600	C31—H31A	0.9600
C18—H18C	0.9600	C31—H31B	0.9600
C19—N1	1.330 (3)	C31—H31C	0.9600
C19—N2	1.352 (3)	C27A—C26A	1.450 (9)
C19—C22	1.477 (4)	C27A—H27C	0.9700
C20—C21	1.350 (4)	C27A—H27D	0.9700
C20—N2	1.370 (3)	C26A—H26C	0.9700
C20—H20	0.9300	C26A—H26D	0.9700
C21—N1	1.377 (3)
O4^i—Zn1—O1	121.06 (8)	C24—C23—H23A	109.4
O4^i—Zn1—N1	125.23 (8)	N2—C23—H23B	109.4
O1—Zn1—N1	99.54 (8)	C24—C23—H23B	109.4
O4^i—Zn1—O5	98.37 (8)	H23A—C23—H23B	108.0
O1—Zn1—O5	113.72 (8)	C25—C24—C23	113.9 (3)
N1—Zn1—O5	96.61 (8)	C25—C24—H24A	108.8
O6—Zn2—O2	107.84 (7)	C23—C24—H24A	108.8
O6—Zn2—N4^ii	101.29 (8)	C25—C24—H24B	108.8
O2—Zn2—N4^ii	99.90 (8)	C23—C24—H24B	108.8
O6—Zn2—O8^iii	111.30 (9)	H24A—C24—H24B	107.7
O2—Zn2—O8^iii	92.74 (8)	C24—C25—C27	133.9 (6)
N4^ii—Zn2—O8^iii	139.36 (9)	C24—C25—C26A	105.2 (4)
O6—Zn2—O7^iii	105.79 (8)	C24—C25—H25C	110.7
O2—Zn2—O7^iii	141.12 (7)	C26A—C25—H25C	110.7
N4^ii—Zn2—O7^iii	92.05 (8)	C24—C25—H25D	110.7
O8^iii—Zn2—O7^iii	56.71 (8)	C26A—C25—H25D	110.7
O6—Zn2—C8^iii	112.79 (8)	H25C—C25—H25D	108.8
O2—Zn2—C8^iii	117.38 (8)	C24—C25—H25A	103.7
N4^ii—Zn2—C8^iii	115.76 (10)	C27—C25—H25A	103.7
O8^iii—Zn2—C8^iii	28.63 (9)	C24—C25—H25B	103.7
O7^iii—Zn2—C8^iii	28.16 (8)	C27—C25—H25B	103.7
C2—C1—C6	118.8 (2)	H25A—C25—H25B	105.4
C2—C1—C7	120.1 (2)	N3—C26—C27	110.6 (9)
C6—C1—C7	121.1 (2)	N3—C26—H26A	109.5
C3—C2—C1	121.0 (2)	C27—C26—H26A	109.5
C3—C2—H2	119.5	N3—C26—H26B	109.5
C1—C2—H2	119.5	C27—C26—H26B	109.5
C2—C3—C4	119.5 (2)	H26A—C26—H26B	108.1
C2—C3—C8	119.7 (2)	C25—C27—C26	106.3 (8)
C4—C3—C8	120.8 (2)	C25—C27—H27A	110.5
C5—C4—C3	121.5 (2)	C26—C27—H27A	110.5
C5—C4—H4	119.2	C25—C27—H27B	110.5
C3—C4—H4	119.2	C26—C27—H27B	110.5
C4—C5—C6	117.6 (2)	H27A—C27—H27B	108.7
C4—C5—C9	121.7 (2)	N3—C28—C29	108 (2)
C6—C5—C9	120.7 (2)	N3—C28—H28	125.8
C5—C6—C1	121.4 (2)	C29—C28—H28	125.8
C5—C6—H6	119.3	N4—C29—C28	104 (3)
C1—C6—H6	119.3	N4—C29—H29	128.0
O5—C7—O6	124.8 (2)	C28—C29—H29	128.0
O5—C7—C1	118.5 (2)	N3—C30—N4	109.3 (10)
O6—C7—C1	116.7 (2)	N3—C30—C30A	126.0 (11)
O7—C8—O8	121.9 (3)	N4—C30—C30A	124.7 (11)
O7—C8—C3	120.3 (3)	C30—C30A—H30A	109.5
O8—C8—C3	117.8 (3)	C30—C30A—H30B	109.5
O7—C8—Zn2^iv	71.38 (17)	H30A—C30A—H30B	109.5
O8—C8—Zn2^iv	50.83 (14)	C30—C30A—H30C	109.5
C3—C8—Zn2^iv	167.6 (2)	H30A—C30A—H30C	109.5
C5—C9—H9A	109.5	H30B—C30A—H30C	109.5
C5—C9—H9B	109.5	C19—N1—C21	106.7 (2)
H9A—C9—H9B	109.5	C19—N1—Zn1	125.86 (17)
C5—C9—H9C	109.5	C21—N1—Zn1	127.10 (17)
H9A—C9—H9C	109.5	C19—N2—C20	108.3 (2)
H9B—C9—H9C	109.5	C19—N2—C23	126.6 (2)
C11—C10—C15	119.4 (2)	C20—N2—C23	125.0 (2)
C11—C10—C16	119.3 (2)	C28—N3—C30	109.0 (14)
C15—C10—C16	121.2 (2)	C28—N3—C26	125.5 (15)
C12—C11—C10	120.1 (2)	C30—N3—C26	125.1 (9)
C12—C11—H11	120.0	C29—N4—C30	109 (2)
C10—C11—H11	120.0	C31A—N4—C29A	105.2 (9)
C11—C12—C13	119.4 (2)	C29—N4—Zn2^v	125.3 (17)
C11—C12—C17	120.3 (2)	C31A—N4—Zn2^v	126.0 (4)
C13—C12—C17	120.3 (2)	C30—N4—Zn2^v	122.3 (6)
C14—C13—C12	121.2 (2)	C29A—N4—Zn2^v	128.9 (9)
C14—C13—H13	119.4	C16—O1—Zn1	110.52 (15)
C12—C13—H13	119.4	C16—O2—Zn2	125.11 (16)
C15—C14—C13	118.4 (2)	C17—O4—Zn1^vi	113.86 (17)
C15—C14—C18	121.6 (2)	C7—O5—Zn1	141.12 (16)
C13—C14—C18	120.0 (2)	C7—O6—Zn2	127.96 (16)
C14—C15—C10	121.4 (2)	C8—O7—Zn2^iv	80.45 (18)
C14—C15—H15	119.3	C8—O8—Zn2^iv	100.5 (2)
C10—C15—H15	119.3	C31A—N3A—C28A	106.6 (8)
O2—C16—O1	121.4 (2)	C31A—N3A—C27A	125.9 (5)
O2—C16—C10	121.0 (2)	C28A—N3A—C27A	127.4 (8)
O1—C16—C10	117.6 (2)	C29A—C28A—N3A	106.2 (14)
O3—C17—O4	124.5 (2)	C29A—C28A—H28A	126.9
O3—C17—C12	119.3 (2)	N3A—C28A—H28A	126.9
O4—C17—C12	116.1 (2)	C28A—C29A—N4	111.4 (15)
C14—C18—H18A	109.5	C28A—C29A—H29A	124.3
C14—C18—H18B	109.5	N4—C29A—H29A	124.3
H18A—C18—H18B	109.5	N4—C31A—N3A	110.5 (6)
C14—C18—H18C	109.5	N4—C31A—C31	126.3 (7)
H18A—C18—H18C	109.5	N3A—C31A—C31	123.0 (7)
H18B—C18—H18C	109.5	C31A—C31—H31A	109.5
N1—C19—N2	109.4 (2)	C31A—C31—H31B	109.5
N1—C19—C22	125.7 (2)	H31A—C31—H31B	109.5
N2—C19—C22	124.9 (2)	C31A—C31—H31C	109.5
C21—C20—N2	106.3 (2)	H31A—C31—H31C	109.5
C21—C20—H20	126.9	H31B—C31—H31C	109.5
N2—C20—H20	126.9	C26A—C27A—N3A	114.6 (6)
C20—C21—N1	109.3 (2)	C26A—C27A—H27C	108.6
C20—C21—H21	125.3	N3A—C27A—H27C	108.6
N1—C21—H21	125.3	C26A—C27A—H27D	108.6
C19—C22—H22A	109.5	N3A—C27A—H27D	108.6
C19—C22—H22B	109.5	H27C—C27A—H27D	107.6
H22A—C22—H22B	109.5	C27A—C26A—C25	110.1 (6)
C19—C22—H22C	109.5	C27A—C26A—H26C	109.6
H22A—C22—H22C	109.5	C25—C26A—H26C	109.6
H22B—C22—H22C	109.5	C27A—C26A—H26D	109.6
N2—C23—C24	111.1 (3)	C25—C26A—H26D	109.6
N2—C23—H23A	109.4	H26C—C26A—H26D	108.2
C6—C1—C2—C3	1.5 (3)	C20—C21—N1—Zn1	−173.60 (19)
C7—C1—C2—C3	−178.5 (2)	N1—C19—N2—C20	0.9 (3)
C1—C2—C3—C4	−1.1 (4)	C22—C19—N2—C20	−179.0 (3)
C1—C2—C3—C8	−179.3 (2)	N1—C19—N2—C23	−175.1 (2)
C2—C3—C4—C5	−0.5 (4)	C22—C19—N2—C23	5.0 (4)
C8—C3—C4—C5	177.6 (3)	C21—C20—N2—C19	−0.9 (3)
C3—C4—C5—C6	1.7 (4)	C21—C20—N2—C23	175.2 (3)
C3—C4—C5—C9	−178.2 (3)	C24—C23—N2—C19	100.4 (3)
C4—C5—C6—C1	−1.3 (4)	C24—C23—N2—C20	−74.9 (3)
C9—C5—C6—C1	178.6 (3)	C29—C28—N3—C30	2 (2)
C2—C1—C6—C5	−0.3 (4)	C29—C28—N3—C26	175.3 (14)
C7—C1—C6—C5	179.8 (2)	N4—C30—N3—C28	−2.3 (16)
C2—C1—C7—O5	−7.5 (3)	C30A—C30—N3—C28	177.5 (15)
C6—C1—C7—O5	172.4 (2)	N4—C30—N3—C26	−175.6 (9)
C2—C1—C7—O6	174.6 (2)	C30A—C30—N3—C26	4.2 (18)
C6—C1—C7—O6	−5.5 (3)	C27—C26—N3—C28	106.7 (18)
C2—C3—C8—O7	26.8 (4)	C27—C26—N3—C30	−81.1 (12)
C4—C3—C8—O7	−151.3 (3)	C28—C29—N4—C30	0 (2)
C2—C3—C8—O8	−152.2 (3)	C28—C29—N4—Zn2^v	−160.7 (10)
C4—C3—C8—O8	29.7 (4)	N3—C30—N4—C29	1.5 (16)
C2—C3—C8—Zn2^iv	−173.8 (8)	C30A—C30—N4—C29	−178.2 (16)
C4—C3—C8—Zn2^iv	8.1 (11)	N3—C30—N4—Zn2^v	162.6 (6)
C15—C10—C11—C12	2.3 (4)	C30A—C30—N4—Zn2^v	−17.2 (13)
C16—C10—C11—C12	−179.4 (2)	O2—C16—O1—Zn1	−7.6 (3)
C10—C11—C12—C13	−1.8 (4)	C10—C16—O1—Zn1	172.57 (16)
C10—C11—C12—C17	177.7 (2)	O1—C16—O2—Zn2	110.8 (2)
C11—C12—C13—C14	−0.1 (4)	C10—C16—O2—Zn2	−69.4 (3)
C17—C12—C13—C14	−179.7 (2)	O3—C17—O4—Zn1^vi	−1.9 (4)
C12—C13—C14—C15	1.5 (4)	C12—C17—O4—Zn1^vi	174.37 (16)
C12—C13—C14—C18	−176.5 (3)	O6—C7—O5—Zn1	−66.9 (4)
C13—C14—C15—C10	−1.1 (4)	C1—C7—O5—Zn1	115.4 (2)
C18—C14—C15—C10	176.9 (3)	O5—C7—O6—Zn2	7.5 (4)
C11—C10—C15—C14	−0.8 (4)	C1—C7—O6—Zn2	−174.72 (15)
C16—C10—C15—C14	−179.1 (2)	O8—C8—O7—Zn2^iv	−5.6 (3)
C11—C10—C16—O2	−7.3 (4)	C3—C8—O7—Zn2^iv	175.4 (2)
C15—C10—C16—O2	171.1 (2)	O7—C8—O8—Zn2^iv	6.9 (3)
C11—C10—C16—O1	172.6 (2)	C3—C8—O8—Zn2^iv	−174.15 (19)
C15—C10—C16—O1	−9.1 (4)	C31A—N3A—C28A—C29A	−3.2 (15)
C11—C12—C17—O3	13.6 (4)	C27A—N3A—C28A—C29A	179.1 (13)
C13—C12—C17—O3	−166.8 (3)	N3A—C28A—C29A—N4	1.1 (19)
C11—C12—C17—O4	−162.9 (2)	C31A—N4—C29A—C28A	1.5 (18)
C13—C12—C17—O4	16.7 (4)	Zn2^v—N4—C29A—C28A	−179.5 (10)
N2—C20—C21—N1	0.5 (3)	C29A—N4—C31A—N3A	−3.6 (11)
N2—C23—C24—C25	−173.3 (3)	Zn2^v—N4—C31A—N3A	177.4 (3)
C23—C24—C25—C27	159.1 (6)	C29A—N4—C31A—C31	−180.0 (11)
C23—C24—C25—C26A	−173.3 (4)	Zn2^v—N4—C31A—C31	1.0 (9)
C24—C25—C27—C26	55.3 (9)	C28A—N3A—C31A—N4	4.3 (8)
N3—C26—C27—C25	169.0 (7)	C27A—N3A—C31A—N4	−178.0 (6)
N3—C28—C29—N4	−1 (3)	C28A—N3A—C31A—C31	−179.2 (8)
N2—C19—N1—C21	−0.6 (3)	C27A—N3A—C31A—C31	−1.4 (11)
C22—C19—N1—C21	179.4 (3)	C31A—N3A—C27A—C26A	95.5 (7)
N2—C19—N1—Zn1	173.16 (16)	C28A—N3A—C27A—C26A	−87.2 (9)
C22—C19—N1—Zn1	−6.9 (4)	N3A—C27A—C26A—C25	−161.0 (5)
C20—C21—N1—C19	0.0 (3)	C24—C25—C26A—C27A	−142.3 (5)

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